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 2zjp_1_I DATA FIRST_RESID 4 DATA SEQUENCE HDLKPTPGSR KDRKRVGRGP GGTDKTAGRG HKGQKSRSGA GKGAFFEGGR DATA SEQUENCE SRLIARLPKR GFNNVGTTYE VVKLSQLQDL EDTTFDRDTL EAYRLVRRKN DATA SEQUENCE RPVKLLASGE ISRAVTVHVD AASAAAIKAV EAAGGRVVLP E 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.328 175.328 -0.001 0.000 0.993 4 H CA 0.000 56.048 56.048 -0.001 0.000 1.023 4 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 5 D N 0.633 121.074 120.400 0.068 0.000 2.119 5 D HA 0.066 4.706 4.640 -0.000 0.000 0.231 5 D C -0.045 176.283 176.300 0.046 0.000 0.999 5 D CA 0.521 54.547 54.000 0.044 0.000 0.915 5 D CB 0.829 41.639 40.800 0.017 0.000 1.017 5 D HN 0.199 nan 8.370 nan 0.000 0.437 6 L N 0.085 121.329 121.223 0.035 0.000 2.787 6 L HA 0.245 4.585 4.340 -0.000 0.000 0.260 6 L C -2.025 174.859 176.870 0.023 0.000 0.921 6 L CA -0.507 54.350 54.840 0.029 0.000 0.984 6 L CB 1.534 43.605 42.059 0.020 0.000 1.519 6 L HN 0.135 nan 8.230 nan 0.000 0.452 7 K N 5.056 125.470 120.400 0.023 0.000 2.636 7 K HA 0.413 4.733 4.320 -0.000 0.000 0.286 7 K C -2.804 173.806 176.600 0.016 0.000 1.100 7 K CA -0.816 55.482 56.287 0.018 0.000 0.991 7 K CB 1.073 33.585 32.500 0.019 0.000 1.323 7 K HN 0.425 nan 8.250 nan 0.000 0.478 8 P HA -0.085 nan 4.420 nan 0.000 0.242 8 P C -0.401 176.904 177.300 0.008 0.000 1.197 8 P CA 0.646 63.751 63.100 0.009 0.000 0.765 8 P CB -0.231 31.472 31.700 0.006 0.000 0.936 9 T N -1.993 112.567 114.554 0.009 0.000 0.541 9 T HA -0.097 4.253 4.350 -0.000 0.000 0.774 9 T C -2.961 171.743 174.700 0.006 0.000 0.992 9 T CA -0.687 61.418 62.100 0.008 0.000 4.077 9 T CB -2.078 66.796 68.868 0.010 0.000 2.303 9 T HN 0.227 nan 8.240 nan 0.000 0.398 10 P HA 0.757 nan 4.420 nan 0.000 0.301 10 P C 0.683 177.985 177.300 0.003 0.000 1.350 10 P CA 0.428 63.530 63.100 0.003 0.000 0.941 10 P CB 1.773 33.474 31.700 0.003 0.000 1.128 11 G N 1.070 109.872 108.800 0.003 0.000 2.152 11 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.058 11 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.058 11 G C 0.966 175.867 174.900 0.002 0.000 0.966 11 G CA 0.392 45.493 45.100 0.002 0.000 1.149 11 G HN 0.400 nan 8.290 nan 0.000 0.402 12 S N 0.723 116.425 115.700 0.002 0.000 2.462 12 S HA -0.159 4.311 4.470 -0.000 0.000 0.243 12 S C 2.106 176.706 174.600 0.001 0.000 1.003 12 S CA 2.381 60.582 58.200 0.001 0.000 0.970 12 S CB -0.317 62.884 63.200 0.002 0.000 0.762 12 S HN 0.799 nan 8.310 nan 0.000 0.510 13 R N -0.455 120.046 120.500 0.002 0.000 2.307 13 R HA 0.292 4.632 4.340 -0.000 0.000 0.200 13 R C 1.463 177.763 176.300 0.001 0.000 0.893 13 R CA 0.244 56.344 56.100 0.001 0.000 1.042 13 R CB -0.242 30.059 30.300 0.002 0.000 1.059 13 R HN 0.117 nan 8.270 nan 0.000 0.530 14 K N 2.027 122.427 120.400 0.001 0.000 2.520 14 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 14 K C -0.465 176.136 176.600 0.001 0.000 1.035 14 K CA 0.063 56.350 56.287 0.001 0.000 1.188 14 K CB -0.058 32.443 32.500 0.002 0.000 0.894 14 K HN 0.111 nan 8.250 nan 0.000 0.497 15 D N 0.890 121.290 120.400 0.001 0.000 2.896 15 D HA 0.066 4.706 4.640 -0.000 0.000 0.240 15 D C -0.231 176.069 176.300 -0.000 0.000 1.193 15 D CA -0.169 53.831 54.000 0.000 0.000 0.983 15 D CB 0.030 40.830 40.800 0.000 0.000 1.074 15 D HN 0.111 nan 8.370 nan 0.000 0.496 16 R N 0.621 121.121 120.500 -0.000 0.000 3.127 16 R HA 0.057 4.397 4.340 -0.000 0.000 0.290 16 R C 1.368 177.668 176.300 -0.001 0.000 1.089 16 R CA 0.262 56.362 56.100 -0.000 0.000 1.188 16 R CB 0.583 30.882 30.300 -0.000 0.000 1.175 16 R HN 0.260 nan 8.270 nan 0.000 0.550 17 K N 0.865 121.264 120.400 -0.001 0.000 2.780 17 K HA 0.132 4.452 4.320 -0.000 0.000 0.169 17 K C 0.992 177.591 176.600 -0.001 0.000 1.121 17 K CA 0.235 56.522 56.287 -0.001 0.000 1.272 17 K CB 0.166 32.666 32.500 -0.001 0.000 1.772 17 K HN 0.309 nan 8.250 nan 0.000 0.475 18 R N -0.341 120.159 120.500 -0.001 0.000 2.451 18 R HA 0.114 4.454 4.340 -0.000 0.000 0.320 18 R C -1.323 174.976 176.300 -0.001 0.000 0.731 18 R CA 0.017 56.117 56.100 -0.001 0.000 0.978 18 R CB 1.026 31.325 30.300 -0.001 0.000 1.654 18 R HN 0.163 nan 8.270 nan 0.000 0.520 19 V N 0.536 120.449 119.914 -0.001 0.000 5.898 19 V HA -0.257 3.863 4.120 -0.000 0.000 0.205 19 V C 1.002 177.096 176.094 -0.001 0.000 0.697 19 V CA 1.516 63.815 62.300 -0.001 0.000 0.666 19 V CB -1.501 30.322 31.823 -0.001 0.000 0.661 19 V HN 0.835 nan 8.190 nan 0.000 0.417 20 G N 2.130 110.930 108.800 -0.001 0.000 2.205 20 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.180 20 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.180 20 G C 0.679 175.578 174.900 -0.000 0.000 1.004 20 G CA 0.583 45.683 45.100 -0.000 0.000 0.670 20 G HN 0.732 nan 8.290 nan 0.000 0.496 21 R N 0.583 121.083 120.500 -0.001 0.000 2.066 21 R HA 0.270 4.610 4.340 -0.000 0.000 0.232 21 R C 1.280 177.580 176.300 -0.001 0.000 1.131 21 R CA 1.678 57.778 56.100 -0.001 0.000 0.955 21 R CB -0.091 30.208 30.300 -0.001 0.000 0.851 21 R HN 0.692 nan 8.270 nan 0.000 0.432 22 G N 1.864 110.664 108.800 -0.000 0.000 2.513 22 G HA2 0.339 4.299 3.960 -0.000 0.000 0.282 22 G HA3 0.339 4.299 3.960 -0.000 0.000 0.282 22 G C -2.726 172.174 174.900 -0.000 0.000 1.397 22 G CA -0.856 44.244 45.100 -0.000 0.000 1.291 22 G HN 0.133 nan 8.290 nan 0.000 0.596 23 P HA 0.499 nan 4.420 nan 0.000 0.290 23 P C 0.876 178.177 177.300 0.001 0.000 1.276 23 P CA -0.176 62.925 63.100 0.001 0.000 0.808 23 P CB 1.778 33.478 31.700 0.001 0.000 0.966 24 G N 1.876 110.676 108.800 -0.000 0.000 2.945 24 G HA2 0.256 4.216 3.960 -0.000 0.000 0.248 24 G HA3 0.256 4.216 3.960 -0.000 0.000 0.248 24 G C 0.604 175.505 174.900 0.001 0.000 1.250 24 G CA 0.013 45.113 45.100 -0.000 0.000 0.886 24 G HN 0.692 nan 8.290 nan 0.000 0.609 25 G N -1.800 107.001 108.800 0.002 0.000 2.504 25 G HA2 0.498 4.458 3.960 -0.000 0.000 0.257 25 G HA3 0.498 4.458 3.960 -0.000 0.000 0.257 25 G C -0.464 174.440 174.900 0.007 0.000 1.451 25 G CA 0.115 45.218 45.100 0.004 0.000 1.059 25 G HN 0.769 nan 8.290 nan 0.000 0.550 26 T N 1.194 115.755 114.554 0.011 0.000 2.930 26 T HA 0.383 4.733 4.350 -0.000 0.000 0.313 26 T C -1.472 173.241 174.700 0.022 0.000 1.019 26 T CA -0.436 61.675 62.100 0.019 0.000 1.004 26 T CB 1.305 70.189 68.868 0.028 0.000 0.987 26 T HN 0.337 nan 8.240 nan 0.000 0.456 27 D N 2.581 122.988 120.400 0.013 0.000 2.193 27 D HA 0.195 4.835 4.640 -0.000 0.000 0.244 27 D C 0.068 176.386 176.300 0.031 0.000 1.064 27 D CA -0.644 53.364 54.000 0.013 0.000 0.845 27 D CB 1.494 42.290 40.800 -0.007 0.000 1.148 27 D HN 0.092 nan 8.370 nan 0.000 0.464 28 K N 1.511 121.951 120.400 0.068 0.000 2.110 28 K HA 0.161 4.481 4.320 -0.000 0.000 0.260 28 K C -0.422 176.261 176.600 0.139 0.000 1.126 28 K CA 0.159 56.545 56.287 0.165 0.000 1.005 28 K CB -0.289 32.289 32.500 0.130 0.000 1.336 28 K HN 0.385 nan 8.250 nan 0.000 0.369 29 T N 0.141 114.664 114.554 -0.053 0.000 4.838 29 T HA 0.060 4.410 4.350 -0.000 0.000 0.168 29 T C -0.627 173.718 174.700 -0.592 0.000 0.746 29 T CA -0.696 61.260 62.100 -0.240 0.000 1.064 29 T CB 0.059 68.877 68.868 -0.083 0.000 0.863 29 T HN 0.366 nan 8.240 nan 0.000 0.466 30 A N 1.358 123.256 122.820 -1.537 0.000 2.376 30 A HA 0.714 5.034 4.320 -0.000 0.000 0.298 30 A C 1.147 178.510 177.584 -0.368 0.000 1.271 30 A CA 0.473 52.047 52.037 -0.772 0.000 0.926 30 A CB -0.643 18.051 19.000 -0.510 0.000 1.141 30 A HN 1.687 nan 8.150 nan 0.000 0.539 31 G N 2.897 111.589 108.800 -0.181 0.000 3.129 31 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.304 31 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.304 31 G C 0.199 175.075 174.900 -0.039 0.000 0.679 31 G CA -0.013 45.044 45.100 -0.071 0.000 0.812 31 G HN 1.315 nan 8.290 nan 0.000 0.409 32 R N 1.819 122.304 120.500 -0.026 0.000 3.209 32 R HA 0.163 4.503 4.340 -0.000 0.000 0.307 32 R C 1.198 177.518 176.300 0.034 0.000 0.723 32 R CA 1.904 58.005 56.100 0.002 0.000 1.087 32 R CB -1.040 29.261 30.300 0.001 0.000 0.904 32 R HN 2.272 nan 8.270 nan 0.000 0.383 33 G N 3.566 112.410 108.800 0.073 0.000 3.034 33 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.222 33 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.222 33 G C -1.053 173.949 174.900 0.170 0.000 0.980 33 G CA -0.591 44.566 45.100 0.096 0.000 1.008 33 G HN 0.715 nan 8.290 nan 0.000 0.632 34 H N 0.775 119.843 119.070 -0.004 0.000 2.476 34 H HA 0.700 5.256 4.556 -0.000 0.000 0.328 34 H C -0.014 175.311 175.328 -0.005 0.000 1.073 34 H CA -0.161 55.884 56.048 -0.005 0.000 1.229 34 H CB 1.449 31.209 29.762 -0.004 0.000 1.432 34 H HN 0.097 nan 8.280 nan 0.000 0.477 35 K N 3.066 123.451 120.400 -0.025 0.000 3.088 35 K HA 0.254 4.574 4.320 -0.000 0.000 0.193 35 K C 0.119 176.682 176.600 -0.062 0.000 1.176 35 K CA -0.390 55.886 56.287 -0.019 0.000 0.907 35 K CB 1.386 33.878 32.500 -0.012 0.000 1.139 35 K HN 0.918 nan 8.250 nan 0.000 0.597 36 G N 2.100 110.862 108.800 -0.064 0.000 3.799 36 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 36 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 36 G C 0.235 175.092 174.900 -0.073 0.000 1.229 36 G CA 0.445 45.501 45.100 -0.073 0.000 0.869 36 G HN 0.645 nan 8.290 nan 0.000 0.570 37 Q N -0.609 119.148 119.800 -0.072 0.000 1.173 37 Q HA -0.248 4.092 4.340 -0.000 0.000 0.334 37 Q C 1.556 177.510 176.000 -0.077 0.000 1.010 37 Q CA 1.861 57.623 55.803 -0.067 0.000 0.651 37 Q CB -1.151 27.552 28.738 -0.059 0.000 4.566 37 Q HN 0.710 nan 8.270 nan 0.000 0.499 38 K N 0.213 120.566 120.400 -0.078 0.000 2.028 38 K HA 0.098 4.418 4.320 -0.000 0.000 0.211 38 K C 0.767 177.327 176.600 -0.068 0.000 1.034 38 K CA 1.162 57.403 56.287 -0.077 0.000 0.999 38 K CB -0.108 32.338 32.500 -0.090 0.000 1.060 38 K HN 0.443 nan 8.250 nan 0.000 0.451 39 S N -0.089 115.574 115.700 -0.062 0.000 3.673 39 S HA 0.200 4.670 4.470 -0.000 0.000 0.107 39 S C -1.863 172.709 174.600 -0.047 0.000 0.858 39 S CA -0.450 57.720 58.200 -0.049 0.000 0.821 39 S CB -0.502 62.673 63.200 -0.042 0.000 1.261 39 S HN 0.486 nan 8.310 nan 0.000 0.685 40 R N 0.847 121.315 120.500 -0.052 0.000 8.011 40 R HA 0.039 4.379 4.340 -0.000 0.000 0.265 40 R C 0.316 176.572 176.300 -0.074 0.000 0.843 40 R CA 0.778 56.848 56.100 -0.050 0.000 1.941 40 R CB -1.448 28.830 30.300 -0.036 0.000 1.425 40 R HN 1.768 nan 8.270 nan 0.000 0.968 41 S N -1.528 114.126 115.700 -0.076 0.000 1.830 41 S HA -0.108 4.362 4.470 -0.000 0.000 0.248 41 S C -0.049 174.406 174.600 -0.243 0.000 1.098 41 S CA 0.526 58.655 58.200 -0.117 0.000 1.269 41 S CB -1.425 61.700 63.200 -0.125 0.000 1.554 41 S HN 1.687 nan 8.310 nan 0.000 0.560 42 G N 0.836 109.507 108.800 -0.215 0.000 2.739 42 G HA2 0.934 4.894 3.960 -0.000 0.000 0.291 42 G HA3 0.934 4.894 3.960 -0.000 0.000 0.291 42 G C -0.579 174.253 174.900 -0.113 0.000 1.478 42 G CA 0.083 45.020 45.100 -0.271 0.000 1.062 42 G HN 1.697 nan 8.290 nan 0.000 0.532 43 A N 0.825 123.618 122.820 -0.045 0.000 2.549 43 A HA 0.780 5.100 4.320 -0.000 0.000 0.291 43 A C 0.672 178.275 177.584 0.032 0.000 1.034 43 A CA 0.232 52.265 52.037 -0.007 0.000 0.655 43 A CB 0.205 19.199 19.000 -0.010 0.000 1.299 43 A HN 2.510 nan 8.150 nan 0.000 0.427 44 G N 0.541 109.357 108.800 0.028 0.000 2.263 44 G HA2 0.124 4.084 3.960 -0.000 0.000 0.266 44 G HA3 0.124 4.084 3.960 -0.000 0.000 0.266 44 G C 0.143 175.076 174.900 0.055 0.000 0.817 44 G CA 1.923 47.045 45.100 0.037 0.000 1.111 44 G HN 1.483 nan 8.290 nan 0.000 0.445 45 K N -1.050 119.394 120.400 0.073 0.000 3.073 45 K HA 0.570 4.890 4.320 -0.000 0.000 0.300 45 K C -0.981 175.696 176.600 0.129 0.000 1.082 45 K CA 0.013 56.358 56.287 0.097 0.000 0.803 45 K CB 0.616 33.184 32.500 0.114 0.000 1.488 45 K HN 1.170 nan 8.250 nan 0.000 0.372 46 G N -0.034 108.854 108.800 0.146 0.000 2.608 46 G HA2 0.681 4.641 3.960 -0.000 0.000 0.285 46 G HA3 0.681 4.641 3.960 -0.000 0.000 0.285 46 G C -0.418 174.613 174.900 0.218 0.000 1.407 46 G CA 0.258 45.475 45.100 0.195 0.000 1.276 46 G HN 0.950 nan 8.290 nan 0.000 0.587 47 A N 1.546 124.494 122.820 0.214 0.000 2.584 47 A HA 0.251 4.571 4.320 -0.000 0.000 0.164 47 A C 0.827 178.094 177.584 -0.529 0.000 1.688 47 A CA -0.030 51.940 52.037 -0.111 0.000 1.136 47 A CB -0.528 18.300 19.000 -0.286 0.000 1.290 47 A HN 0.613 nan 8.150 nan 0.000 0.420 48 F N 1.480 121.346 119.950 -0.139 0.000 2.773 48 F HA 0.216 4.743 4.527 -0.000 0.000 0.299 48 F C 1.153 176.966 175.800 0.021 0.000 1.204 48 F CA 0.566 58.495 58.000 -0.118 0.000 1.454 48 F CB -0.962 38.019 39.000 -0.033 0.000 1.117 48 F HN 0.333 nan 8.300 nan 0.000 0.590 49 F N 0.583 120.608 119.950 0.126 0.000 1.403 49 F HA -0.448 4.079 4.527 -0.000 0.000 0.067 49 F C 1.551 177.396 175.800 0.076 0.000 0.141 49 F CA 1.102 59.146 58.000 0.075 0.000 0.290 49 F CB -0.520 38.501 39.000 0.035 0.000 0.714 49 F HN 0.034 nan 8.300 nan 0.000 0.666 50 E N -0.988 119.389 120.200 0.295 0.000 2.653 50 E HA 0.173 4.523 4.350 -0.000 0.000 0.218 50 E C 0.956 177.638 176.600 0.136 0.000 0.911 50 E CA 0.329 56.825 56.400 0.160 0.000 1.355 50 E CB 0.857 30.616 29.700 0.098 0.000 1.314 50 E HN 0.592 nan 8.360 nan 0.000 0.686 51 G N 1.237 110.145 108.800 0.180 0.000 3.022 51 G HA2 0.507 4.467 3.960 -0.000 0.000 0.157 51 G HA3 0.507 4.467 3.960 -0.000 0.000 0.157 51 G C 0.493 175.481 174.900 0.147 0.000 1.691 51 G CA 0.375 45.557 45.100 0.137 0.000 1.079 51 G HN 0.334 nan 8.290 nan 0.000 0.549 52 G N -2.223 106.666 108.800 0.149 0.000 2.539 52 G HA2 0.381 4.341 3.960 -0.000 0.000 0.686 52 G HA3 0.381 4.341 3.960 -0.000 0.000 0.686 52 G C -0.362 174.576 174.900 0.063 0.000 1.258 52 G CA 0.080 45.241 45.100 0.102 0.000 0.846 52 G HN 1.355 nan 8.290 nan 0.000 0.647 53 R N -0.406 120.121 120.500 0.044 0.000 2.903 53 R HA 0.723 5.063 4.340 -0.000 0.000 0.363 53 R C 0.623 176.936 176.300 0.021 0.000 1.161 53 R CA 0.078 56.197 56.100 0.031 0.000 1.109 53 R CB 0.357 30.674 30.300 0.029 0.000 1.399 53 R HN 1.119 nan 8.270 nan 0.000 0.587 54 S N -0.366 115.347 115.700 0.020 0.000 2.551 54 S HA 0.257 4.727 4.470 -0.000 0.000 0.276 54 S C -0.123 174.487 174.600 0.017 0.000 1.051 54 S CA -0.511 57.698 58.200 0.015 0.000 1.377 54 S CB 0.185 63.391 63.200 0.009 0.000 1.208 54 S HN 0.391 nan 8.310 nan 0.000 0.656 55 R N 2.099 122.613 120.500 0.022 0.000 3.235 55 R HA 0.528 4.868 4.340 -0.000 0.000 0.232 55 R C 0.585 176.898 176.300 0.021 0.000 1.475 55 R CA 0.140 56.254 56.100 0.023 0.000 1.405 55 R CB -0.275 30.043 30.300 0.030 0.000 1.266 55 R HN 0.398 nan 8.270 nan 0.000 0.650 56 L N -0.530 120.703 121.223 0.018 0.000 4.596 56 L HA -0.432 3.908 4.340 -0.000 0.000 0.380 56 L C 1.551 178.431 176.870 0.017 0.000 0.745 56 L CA 1.031 55.881 54.840 0.016 0.000 2.543 56 L CB -1.315 40.753 42.059 0.015 0.000 0.940 56 L HN 0.464 nan 8.230 nan 0.000 0.663 57 I N -0.035 120.547 120.570 0.020 0.000 2.194 57 I HA -0.173 3.997 4.170 -0.000 0.000 0.246 57 I C 1.756 177.884 176.117 0.018 0.000 1.093 57 I CA 2.022 63.334 61.300 0.020 0.000 1.355 57 I CB -1.112 36.903 38.000 0.025 0.000 1.046 57 I HN 0.462 nan 8.210 nan 0.000 0.413 58 A N -0.705 122.126 122.820 0.017 0.000 2.247 58 A HA 0.584 4.904 4.320 -0.000 0.000 0.313 58 A C 1.120 178.712 177.584 0.013 0.000 1.109 58 A CA -0.037 52.010 52.037 0.015 0.000 0.890 58 A CB 0.972 19.980 19.000 0.014 0.000 1.239 58 A HN 0.282 nan 8.150 nan 0.000 0.506 59 R N -3.034 117.473 120.500 0.012 0.000 3.471 59 R HA -0.173 4.167 4.340 -0.000 0.000 0.317 59 R C -0.233 176.074 176.300 0.011 0.000 0.656 59 R CA 1.402 57.508 56.100 0.010 0.000 1.624 59 R CB -2.433 27.873 30.300 0.010 0.000 1.657 59 R HN 0.499 nan 8.270 nan 0.000 0.468 60 L N 3.676 124.906 121.223 0.012 0.000 2.455 60 L HA 0.290 4.630 4.340 -0.000 0.000 0.272 60 L C -1.436 175.442 176.870 0.013 0.000 1.174 60 L CA -0.955 53.892 54.840 0.012 0.000 0.869 60 L CB 0.144 42.211 42.059 0.013 0.000 1.130 60 L HN 0.134 nan 8.230 nan 0.000 0.474 61 P HA 0.496 nan 4.420 nan 0.000 0.284 61 P C -1.405 175.906 177.300 0.017 0.000 1.258 61 P CA -0.790 62.319 63.100 0.014 0.000 0.824 61 P CB 1.766 33.474 31.700 0.013 0.000 1.038 62 K N 0.248 120.660 120.400 0.020 0.000 3.102 62 K HA 0.138 4.458 4.320 -0.000 0.000 0.359 62 K C -0.654 175.964 176.600 0.030 0.000 1.208 62 K CA -0.519 55.783 56.287 0.025 0.000 0.955 62 K CB 0.691 33.206 32.500 0.024 0.000 1.311 62 K HN 0.458 nan 8.250 nan 0.000 0.405 63 R N 1.739 122.262 120.500 0.040 0.000 2.637 63 R HA 0.175 4.515 4.340 -0.000 0.000 0.262 63 R C 0.915 177.261 176.300 0.077 0.000 0.959 63 R CA 0.774 56.903 56.100 0.049 0.000 1.061 63 R CB 0.363 30.688 30.300 0.041 0.000 1.610 63 R HN 0.915 nan 8.270 nan 0.000 0.548 64 G N 1.777 110.624 108.800 0.079 0.000 2.536 64 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.607 64 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.607 64 G C -0.272 174.762 174.900 0.222 0.000 1.383 64 G CA 1.073 46.242 45.100 0.115 0.000 0.926 64 G HN 0.432 nan 8.290 nan 0.000 0.515 65 F N 0.141 120.095 119.950 0.006 0.000 3.075 65 F HA 0.339 4.866 4.527 -0.000 0.000 0.327 65 F C -1.023 174.781 175.800 0.007 0.000 1.038 65 F CA -0.736 57.267 58.000 0.006 0.000 1.285 65 F CB 0.025 39.029 39.000 0.006 0.000 1.570 65 F HN 0.672 nan 8.300 nan 0.000 0.762 66 N N 5.131 123.630 118.700 -0.334 0.000 2.430 66 N HA 0.136 4.876 4.740 -0.000 0.000 0.265 66 N C -0.476 174.639 175.510 -0.659 0.000 1.100 66 N CA 0.373 53.183 53.050 -0.400 0.000 0.961 66 N CB 0.999 39.385 38.487 -0.167 0.000 1.075 66 N HN 0.907 nan 8.380 nan 0.000 0.478 67 N N 2.796 121.113 118.700 -0.639 0.000 2.646 67 N HA -0.014 4.726 4.740 -0.000 0.000 0.214 67 N C -0.286 175.100 175.510 -0.206 0.000 1.042 67 N CA 0.567 53.315 53.050 -0.504 0.000 0.925 67 N CB 0.165 38.346 38.487 -0.511 0.000 1.383 67 N HN 0.330 nan 8.380 nan 0.000 0.439 68 V N 1.425 121.245 119.914 -0.158 0.000 6.177 68 V HA -0.179 3.941 4.120 -0.000 0.000 0.277 68 V C 1.401 177.468 176.094 -0.045 0.000 0.580 68 V CA 0.651 62.902 62.300 -0.081 0.000 0.697 68 V CB -2.131 29.651 31.823 -0.068 0.000 0.575 68 V HN 0.516 nan 8.190 nan 0.000 0.569 69 G N 1.558 110.343 108.800 -0.025 0.000 2.699 69 G HA2 0.319 4.279 3.960 -0.000 0.000 0.214 69 G HA3 0.319 4.279 3.960 -0.000 0.000 0.214 69 G C 0.383 175.297 174.900 0.023 0.000 1.350 69 G CA 1.241 46.348 45.100 0.012 0.000 0.873 69 G HN 0.736 nan 8.290 nan 0.000 0.570 70 T N -0.747 113.840 114.554 0.055 0.000 2.900 70 T HA 0.570 4.920 4.350 -0.000 0.000 0.303 70 T C -1.301 173.455 174.700 0.095 0.000 1.142 70 T CA -0.372 61.757 62.100 0.048 0.000 1.007 70 T CB 2.135 71.046 68.868 0.072 0.000 1.156 70 T HN 0.137 nan 8.240 nan 0.000 0.490 71 T N 2.715 117.287 114.554 0.030 0.000 2.934 71 T HA 0.437 4.787 4.350 -0.000 0.000 0.328 71 T C -0.763 173.969 174.700 0.052 0.000 1.068 71 T CA -0.510 61.638 62.100 0.080 0.000 1.018 71 T CB -0.094 68.791 68.868 0.029 0.000 1.009 71 T HN 0.361 nan 8.240 nan 0.000 0.471 72 Y N 1.775 122.077 120.300 0.003 0.000 2.330 72 Y HA 0.306 4.856 4.550 -0.000 0.000 0.341 72 Y C 1.040 176.944 175.900 0.006 0.000 1.278 72 Y CA -0.629 57.475 58.100 0.006 0.000 1.453 72 Y CB 0.469 38.934 38.460 0.008 0.000 1.342 72 Y HN 0.449 nan 8.280 nan 0.000 0.590 73 E N 0.648 120.927 120.200 0.132 0.000 2.046 73 E HA 0.298 4.648 4.350 -0.000 0.000 0.279 73 E C -1.057 175.598 176.600 0.091 0.000 0.989 73 E CA -0.380 56.068 56.400 0.080 0.000 0.798 73 E CB 0.604 30.327 29.700 0.039 0.000 1.086 73 E HN 0.275 nan 8.360 nan 0.000 0.399 74 V N 3.834 123.793 119.914 0.075 0.000 2.509 74 V HA -0.025 4.095 4.120 -0.000 0.000 0.297 74 V C 0.170 176.291 176.094 0.045 0.000 1.014 74 V CA 0.160 62.495 62.300 0.057 0.000 1.127 74 V CB 0.289 32.136 31.823 0.040 0.000 0.925 74 V HN 0.415 nan 8.190 nan 0.000 0.480 75 V N 6.153 126.094 119.914 0.045 0.000 2.271 75 V HA 0.211 4.331 4.120 -0.000 0.000 0.259 75 V C 0.550 176.660 176.094 0.027 0.000 1.030 75 V CA -0.773 61.548 62.300 0.036 0.000 0.957 75 V CB 0.499 32.348 31.823 0.044 0.000 1.186 75 V HN 0.933 nan 8.190 nan 0.000 0.471 76 K N 0.992 121.405 120.400 0.021 0.000 2.620 76 K HA -0.122 4.198 4.320 -0.000 0.000 0.278 76 K C 1.074 177.681 176.600 0.012 0.000 0.967 76 K CA 0.158 56.453 56.287 0.014 0.000 1.017 76 K CB 0.428 32.934 32.500 0.011 0.000 0.853 76 K HN 0.355 nan 8.250 nan 0.000 0.504 77 L N 3.261 124.489 121.223 0.008 0.000 1.973 77 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 77 L C 2.431 179.302 176.870 0.001 0.000 1.073 77 L CA 2.423 57.266 54.840 0.005 0.000 0.746 77 L CB -1.048 41.013 42.059 0.003 0.000 0.891 77 L HN 0.935 nan 8.230 nan 0.000 0.433 78 S N -1.342 114.359 115.700 0.001 0.000 2.484 78 S HA -0.269 4.201 4.470 -0.000 0.000 0.250 78 S C 1.783 176.382 174.600 -0.001 0.000 0.995 78 S CA 1.068 59.267 58.200 -0.001 0.000 0.967 78 S CB -0.611 62.588 63.200 -0.001 0.000 0.752 78 S HN 0.555 nan 8.310 nan 0.000 0.517 79 Q N 1.123 120.924 119.800 0.002 0.000 2.061 79 Q HA 0.051 4.391 4.340 -0.000 0.000 0.204 79 Q C 2.299 178.298 176.000 -0.001 0.000 0.984 79 Q CA 1.533 57.338 55.803 0.003 0.000 0.846 79 Q CB -0.560 28.183 28.738 0.009 0.000 0.902 79 Q HN 0.603 nan 8.270 nan 0.000 0.421 80 L N -0.055 121.164 121.223 -0.005 0.000 2.145 80 L HA -0.048 4.292 4.340 -0.000 0.000 0.201 80 L C 1.675 178.532 176.870 -0.022 0.000 1.075 80 L CA 0.367 55.197 54.840 -0.017 0.000 0.773 80 L CB -0.060 41.986 42.059 -0.021 0.000 0.936 80 L HN 0.202 nan 8.230 nan 0.000 0.451 81 Q N -0.278 119.512 119.800 -0.017 0.000 2.631 81 Q HA -0.105 4.235 4.340 -0.000 0.000 0.184 81 Q C 0.532 176.524 176.000 -0.015 0.000 1.157 81 Q CA 0.522 56.314 55.803 -0.018 0.000 1.241 81 Q CB 0.217 28.948 28.738 -0.013 0.000 1.343 81 Q HN 0.142 nan 8.270 nan 0.000 0.671 82 D N -1.648 118.744 120.400 -0.013 0.000 4.539 82 D HA -0.267 4.373 4.640 -0.000 0.000 0.229 82 D C -0.517 175.776 176.300 -0.012 0.000 0.808 82 D CA 2.348 56.341 54.000 -0.010 0.000 1.904 82 D CB -0.842 39.953 40.800 -0.007 0.000 1.096 82 D HN 0.322 nan 8.370 nan 0.000 0.404 83 L N -0.485 120.731 121.223 -0.011 0.000 2.216 83 L HA 0.515 4.855 4.340 -0.000 0.000 0.260 83 L C -0.248 176.612 176.870 -0.016 0.000 1.036 83 L CA -0.855 53.978 54.840 -0.012 0.000 0.914 83 L CB 1.453 43.508 42.059 -0.007 0.000 1.501 83 L HN 0.257 nan 8.230 nan 0.000 0.485 84 E N 1.757 121.948 120.200 -0.015 0.000 6.253 84 E HA -0.126 4.224 4.350 -0.000 0.000 0.182 84 E C -1.390 175.187 176.600 -0.039 0.000 1.242 84 E CA 0.118 56.506 56.400 -0.020 0.000 1.417 84 E CB -0.508 29.181 29.700 -0.018 0.000 0.969 84 E HN 0.589 nan 8.360 nan 0.000 0.317 85 D N 2.807 123.184 120.400 -0.039 0.000 2.600 85 D HA 0.015 4.655 4.640 -0.000 0.000 0.226 85 D C 0.180 176.420 176.300 -0.101 0.000 1.119 85 D CA 0.303 54.267 54.000 -0.059 0.000 1.051 85 D CB -0.133 40.642 40.800 -0.041 0.000 1.106 85 D HN 0.297 nan 8.370 nan 0.000 0.491 86 T N 0.349 114.819 114.554 -0.139 0.000 3.479 86 T HA -0.225 4.125 4.350 -0.000 0.000 0.396 86 T C 1.528 176.077 174.700 -0.252 0.000 0.768 86 T CA 1.232 63.181 62.100 -0.252 0.000 1.954 86 T CB -1.510 67.125 68.868 -0.390 0.000 1.731 86 T HN 0.550 nan 8.240 nan 0.000 0.661 87 T N -1.511 112.989 114.554 -0.091 0.000 3.320 87 T HA 0.216 4.566 4.350 -0.000 0.000 0.262 87 T C 0.563 175.336 174.700 0.120 0.000 1.187 87 T CA -0.104 62.003 62.100 0.012 0.000 1.038 87 T CB -0.881 68.006 68.868 0.031 0.000 0.939 87 T HN 0.672 nan 8.240 nan 0.000 0.550 88 F N 1.099 121.013 119.950 -0.060 0.000 2.145 88 F HA -0.197 4.330 4.527 -0.000 0.000 0.508 88 F C 0.611 176.338 175.800 -0.122 0.000 1.275 88 F CA -0.146 57.791 58.000 -0.104 0.000 1.633 88 F CB -0.638 38.306 39.000 -0.093 0.000 2.610 88 F HN 0.143 nan 8.300 nan 0.000 0.724 89 D N 3.503 123.932 120.400 0.049 0.000 2.128 89 D HA 0.042 4.682 4.640 -0.000 0.000 0.213 89 D C 1.671 177.952 176.300 -0.032 0.000 0.983 89 D CA 1.533 55.519 54.000 -0.023 0.000 0.889 89 D CB -0.063 40.688 40.800 -0.082 0.000 1.018 89 D HN 0.656 nan 8.370 nan 0.000 0.448 90 R N 0.157 120.533 120.500 -0.207 0.000 3.442 90 R HA -0.214 4.126 4.340 -0.000 0.000 0.216 90 R C 0.237 176.615 176.300 0.129 0.000 0.747 90 R CA 2.241 58.351 56.100 0.017 0.000 1.290 90 R CB -1.403 28.895 30.300 -0.002 0.000 0.787 90 R HN 0.482 nan 8.270 nan 0.000 0.625 91 D N -2.824 117.616 120.400 0.068 0.000 3.007 91 D HA 0.068 4.708 4.640 -0.000 0.000 0.345 91 D C 0.048 176.370 176.300 0.037 0.000 1.445 91 D CA 0.680 54.717 54.000 0.062 0.000 0.940 91 D CB 0.083 40.923 40.800 0.066 0.000 1.707 91 D HN 0.421 nan 8.370 nan 0.000 0.377 92 T N 0.036 114.606 114.554 0.027 0.000 3.536 92 T HA 0.182 4.532 4.350 -0.000 0.000 0.242 92 T C 1.828 176.546 174.700 0.031 0.000 0.980 92 T CA 0.063 62.174 62.100 0.019 0.000 1.132 92 T CB 0.300 69.159 68.868 -0.016 0.000 1.185 92 T HN -0.074 nan 8.240 nan 0.000 0.374 93 L N 2.380 123.605 121.223 0.004 0.000 2.171 93 L HA -0.283 4.057 4.340 -0.000 0.000 0.216 93 L C 2.737 179.658 176.870 0.085 0.000 1.084 93 L CA 2.024 56.874 54.840 0.017 0.000 0.771 93 L CB -0.819 41.259 42.059 0.032 0.000 0.890 93 L HN 0.572 nan 8.230 nan 0.000 0.437 94 E N 0.355 120.598 120.200 0.072 0.000 2.097 94 E HA -0.299 4.051 4.350 -0.000 0.000 0.196 94 E C 2.185 178.845 176.600 0.101 0.000 1.000 94 E CA 1.305 57.749 56.400 0.074 0.000 0.804 94 E CB -0.454 29.279 29.700 0.056 0.000 0.740 94 E HN 0.529 nan 8.360 nan 0.000 0.454 95 A N 1.523 124.418 122.820 0.126 0.000 1.859 95 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 95 A C 2.127 179.820 177.584 0.182 0.000 1.209 95 A CA 2.002 54.131 52.037 0.153 0.000 0.639 95 A CB -1.291 17.837 19.000 0.214 0.000 0.835 95 A HN 0.372 nan 8.150 nan 0.000 0.450 96 Y N 0.039 120.344 120.300 0.008 0.000 2.224 96 Y HA -0.159 4.391 4.550 -0.000 0.000 0.289 96 Y C 2.628 178.532 175.900 0.008 0.000 1.146 96 Y CA 1.575 59.680 58.100 0.008 0.000 1.182 96 Y CB -0.403 38.062 38.460 0.009 0.000 0.983 96 Y HN 0.296 nan 8.280 nan 0.000 0.524 97 R N -0.467 120.135 120.500 0.170 0.000 2.193 97 R HA -0.012 4.328 4.340 -0.000 0.000 0.229 97 R C -0.254 176.078 176.300 0.052 0.000 1.110 97 R CA 0.961 57.116 56.100 0.091 0.000 0.988 97 R CB -0.327 30.014 30.300 0.068 0.000 0.871 97 R HN 0.239 nan 8.270 nan 0.000 0.458 98 L N -1.067 120.186 121.223 0.050 0.000 1.347 98 L HA -0.157 4.183 4.340 -0.000 0.000 0.622 98 L C -0.934 175.949 176.870 0.021 0.000 1.009 98 L CA 0.146 54.996 54.840 0.017 0.000 1.309 98 L CB -0.547 41.512 42.059 0.001 0.000 2.163 98 L HN -0.040 nan 8.230 nan 0.000 1.060 99 V N 1.802 121.730 119.914 0.023 0.000 5.734 99 V HA 0.213 4.333 4.120 -0.000 0.000 0.906 99 V C 0.619 176.727 176.094 0.023 0.000 2.533 99 V CA 0.206 62.520 62.300 0.023 0.000 4.566 99 V CB -0.425 31.417 31.823 0.032 0.000 0.488 99 V HN 0.805 nan 8.190 nan 0.000 0.663 100 R N 0.351 120.861 120.500 0.016 0.000 2.824 100 R HA 0.436 4.776 4.340 -0.000 0.000 0.240 100 R C 0.889 177.192 176.300 0.005 0.000 1.548 100 R CA -0.287 55.821 56.100 0.014 0.000 1.119 100 R CB 0.230 30.529 30.300 -0.001 0.000 1.189 100 R HN 0.297 nan 8.270 nan 0.000 0.596 101 R N 2.017 122.521 120.500 0.007 0.000 2.142 101 R HA 0.124 4.464 4.340 -0.000 0.000 0.204 101 R C -0.030 176.266 176.300 -0.006 0.000 1.059 101 R CA 0.374 56.474 56.100 -0.001 0.000 1.055 101 R CB -0.036 30.263 30.300 -0.001 0.000 0.976 101 R HN 0.581 nan 8.270 nan 0.000 0.483 102 K N -0.592 119.805 120.400 -0.005 0.000 0.828 102 K HA -0.338 3.982 4.320 -0.000 0.000 0.748 102 K C 0.371 176.957 176.600 -0.023 0.000 2.472 102 K CA 0.903 57.184 56.287 -0.010 0.000 1.651 102 K CB -0.574 31.923 32.500 -0.004 0.000 2.739 102 K HN 0.334 nan 8.250 nan 0.000 0.233 103 N N -0.425 118.259 118.700 -0.025 0.000 2.282 103 N HA -0.289 4.451 4.740 -0.000 0.000 0.222 103 N C -0.299 175.177 175.510 -0.057 0.000 0.937 103 N CA 2.660 55.690 53.050 -0.034 0.000 2.775 103 N CB -0.439 38.031 38.487 -0.028 0.000 0.817 103 N HN 0.573 nan 8.380 nan 0.000 0.463 104 R N 0.442 120.899 120.500 -0.072 0.000 2.603 104 R HA 0.516 4.856 4.340 -0.000 0.000 0.225 104 R C -1.757 174.441 176.300 -0.170 0.000 1.300 104 R CA -0.791 55.233 56.100 -0.126 0.000 1.075 104 R CB 0.085 30.313 30.300 -0.121 0.000 1.663 104 R HN 0.276 nan 8.270 nan 0.000 0.546 105 P HA 0.239 nan 4.420 nan 0.000 0.337 105 P C -0.821 176.378 177.300 -0.167 0.000 1.404 105 P CA -0.013 62.885 63.100 -0.337 0.000 0.864 105 P CB 0.523 31.718 31.700 -0.841 0.000 2.124 106 V N -1.552 118.327 119.914 -0.057 0.000 2.882 106 V HA 0.369 4.489 4.120 -0.000 0.000 0.295 106 V C -0.566 175.689 176.094 0.269 0.000 1.273 106 V CA -0.598 61.760 62.300 0.097 0.000 0.949 106 V CB 1.827 33.692 31.823 0.071 0.000 1.071 106 V HN 0.507 nan 8.190 nan 0.000 0.432 107 K N 3.018 123.562 120.400 0.241 0.000 2.385 107 K HA 0.897 5.217 4.320 -0.000 0.000 0.248 107 K C -1.769 174.889 176.600 0.097 0.000 0.955 107 K CA -0.662 55.738 56.287 0.189 0.000 0.816 107 K CB 2.183 34.780 32.500 0.161 0.000 1.250 107 K HN 0.560 nan 8.250 nan 0.000 0.434 108 L N 4.261 125.520 121.223 0.060 0.000 2.365 108 L HA 0.628 4.968 4.340 -0.000 0.000 0.273 108 L C -1.893 174.989 176.870 0.020 0.000 1.000 108 L CA -0.404 54.460 54.840 0.041 0.000 0.819 108 L CB 1.322 43.406 42.059 0.042 0.000 1.284 108 L HN 0.669 nan 8.230 nan 0.000 0.418 109 L N 4.089 125.322 121.223 0.017 0.000 2.422 109 L HA 0.705 5.045 4.340 -0.000 0.000 0.264 109 L C -0.313 176.561 176.870 0.006 0.000 0.984 109 L CA -1.068 53.775 54.840 0.006 0.000 0.819 109 L CB 2.111 44.172 42.059 0.004 0.000 1.330 109 L HN 0.741 nan 8.230 nan 0.000 0.410 110 A N 1.592 124.413 122.820 0.002 0.000 2.457 110 A HA 0.544 4.864 4.320 -0.000 0.000 0.298 110 A C 0.353 177.937 177.584 0.001 0.000 1.288 110 A CA 0.029 52.067 52.037 0.001 0.000 0.956 110 A CB 0.106 19.105 19.000 -0.000 0.000 1.135 110 A HN 0.814 nan 8.150 nan 0.000 0.535 111 S N 1.989 117.690 115.700 0.002 0.000 3.597 111 S HA 0.339 4.809 4.470 -0.000 0.000 0.206 111 S C 1.258 175.859 174.600 0.001 0.000 0.948 111 S CA 0.359 58.559 58.200 0.001 0.000 0.863 111 S CB -0.599 62.603 63.200 0.003 0.000 1.015 111 S HN 1.007 nan 8.310 nan 0.000 0.616 112 G N 1.393 110.193 108.800 0.001 0.000 2.554 112 G HA2 0.468 4.428 3.960 -0.000 0.000 0.238 112 G HA3 0.468 4.428 3.960 -0.000 0.000 0.238 112 G C -0.805 174.094 174.900 -0.002 0.000 1.259 112 G CA 0.062 45.162 45.100 -0.001 0.000 0.843 112 G HN 0.400 nan 8.290 nan 0.000 0.582 113 E N -0.034 120.164 120.200 -0.003 0.000 2.321 113 E HA 0.493 4.843 4.350 -0.000 0.000 0.278 113 E C -0.002 176.595 176.600 -0.004 0.000 0.902 113 E CA -0.663 55.735 56.400 -0.004 0.000 0.758 113 E CB 2.458 32.157 29.700 -0.003 0.000 1.213 113 E HN 0.381 nan 8.360 nan 0.000 0.426 114 I N 0.771 121.338 120.570 -0.006 0.000 5.390 114 I HA 0.032 4.202 4.170 -0.000 0.000 0.377 114 I C -1.109 175.004 176.117 -0.007 0.000 1.000 114 I CA 0.478 61.775 61.300 -0.006 0.000 1.665 114 I CB 0.649 38.645 38.000 -0.008 0.000 2.407 114 I HN 0.559 nan 8.210 nan 0.000 0.791 115 S N 1.387 117.082 115.700 -0.008 0.000 2.968 115 S HA -0.027 4.443 4.470 -0.000 0.000 0.857 115 S C -0.554 174.039 174.600 -0.012 0.000 0.949 115 S CA 0.648 58.843 58.200 -0.008 0.000 1.383 115 S CB -0.110 63.086 63.200 -0.007 0.000 0.988 115 S HN 0.825 nan 8.310 nan 0.000 0.236 116 R N 2.339 122.831 120.500 -0.014 0.000 2.825 116 R HA 0.582 4.922 4.340 -0.000 0.000 0.274 116 R C -1.265 175.022 176.300 -0.022 0.000 1.026 116 R CA -0.123 55.965 56.100 -0.019 0.000 0.867 116 R CB 0.459 30.744 30.300 -0.025 0.000 1.268 116 R HN 1.551 nan 8.270 nan 0.000 0.491 117 A N 2.450 125.253 122.820 -0.027 0.000 2.302 117 A HA 0.588 4.908 4.320 -0.000 0.000 0.295 117 A C -0.510 177.044 177.584 -0.049 0.000 1.235 117 A CA -0.056 51.964 52.037 -0.029 0.000 0.876 117 A CB 0.223 19.208 19.000 -0.026 0.000 1.133 117 A HN 0.888 nan 8.150 nan 0.000 0.533 118 V N -0.188 119.700 119.914 -0.044 0.000 3.036 118 V HA 0.622 4.742 4.120 -0.000 0.000 0.288 118 V C -0.516 175.560 176.094 -0.030 0.000 1.407 118 V CA -0.680 61.577 62.300 -0.073 0.000 0.983 118 V CB 1.240 33.011 31.823 -0.087 0.000 1.128 118 V HN 0.593 nan 8.190 nan 0.000 0.439 119 T N 3.458 117.996 114.554 -0.026 0.000 2.770 119 T HA 0.638 4.988 4.350 -0.000 0.000 0.297 119 T C -0.057 174.707 174.700 0.107 0.000 0.997 119 T CA -0.328 61.827 62.100 0.091 0.000 0.949 119 T CB 1.135 70.126 68.868 0.206 0.000 0.941 119 T HN 0.818 nan 8.240 nan 0.000 0.457 120 V N 3.805 123.811 119.914 0.153 0.000 2.644 120 V HA 0.326 4.446 4.120 -0.000 0.000 0.295 120 V C 0.502 176.844 176.094 0.412 0.000 1.053 120 V CA -0.687 61.703 62.300 0.150 0.000 0.987 120 V CB 0.896 32.772 31.823 0.088 0.000 1.006 120 V HN 0.974 nan 8.190 nan 0.000 0.472 121 H N 1.405 120.517 119.070 0.069 0.000 2.505 121 H HA 0.317 4.873 4.556 -0.000 0.000 0.260 121 H C 0.382 175.743 175.328 0.056 0.000 1.168 121 H CA -0.664 55.422 56.048 0.063 0.000 0.945 121 H CB 1.034 30.839 29.762 0.072 0.000 1.800 121 H HN 0.630 nan 8.280 nan 0.000 0.586 122 V N -1.191 118.822 119.914 0.165 0.000 3.747 122 V HA -0.083 4.036 4.120 -0.000 0.000 0.299 122 V C 1.219 177.380 176.094 0.112 0.000 1.103 122 V CA 0.327 62.700 62.300 0.120 0.000 1.154 122 V CB 1.034 32.919 31.823 0.104 0.000 1.127 122 V HN 0.345 nan 8.190 nan 0.000 0.482 123 D N 0.079 120.548 120.400 0.114 0.000 2.369 123 D HA 0.430 5.070 4.640 -0.000 0.000 0.211 123 D C 0.194 176.595 176.300 0.168 0.000 1.077 123 D CA 0.920 54.989 54.000 0.115 0.000 0.842 123 D CB 0.854 41.705 40.800 0.086 0.000 0.947 123 D HN 1.154 nan 8.370 nan 0.000 0.509 124 A N -0.517 122.404 122.820 0.167 0.000 2.583 124 A HA 0.679 4.999 4.320 -0.000 0.000 0.292 124 A C -1.592 176.033 177.584 0.068 0.000 1.045 124 A CA -0.039 52.080 52.037 0.135 0.000 0.672 124 A CB 0.948 20.089 19.000 0.236 0.000 1.283 124 A HN 0.217 nan 8.150 nan 0.000 0.419 125 A N -0.025 122.796 122.820 0.002 0.000 2.564 125 A HA 0.943 5.263 4.320 -0.000 0.000 0.291 125 A C -0.111 177.448 177.584 -0.042 0.000 1.102 125 A CA 0.252 52.283 52.037 -0.009 0.000 0.660 125 A CB 0.488 19.498 19.000 0.016 0.000 1.283 125 A HN 2.448 nan 8.150 nan 0.000 0.430 126 S N -0.082 115.598 115.700 -0.032 0.000 2.722 126 S HA 0.727 5.197 4.470 -0.000 0.000 0.292 126 S C 1.264 175.851 174.600 -0.021 0.000 1.135 126 S CA 0.104 58.281 58.200 -0.037 0.000 1.003 126 S CB 1.283 64.462 63.200 -0.035 0.000 1.067 126 S HN 2.236 nan 8.310 nan 0.000 0.546 127 A N 2.082 124.889 122.820 -0.021 0.000 1.953 127 A HA 0.006 4.326 4.320 -0.000 0.000 0.212 127 A C 2.454 180.033 177.584 -0.008 0.000 1.250 127 A CA 2.480 54.509 52.037 -0.013 0.000 0.726 127 A CB -1.926 17.066 19.000 -0.013 0.000 0.837 127 A HN 1.786 nan 8.150 nan 0.000 0.481 128 A N -0.829 121.987 122.820 -0.007 0.000 2.023 128 A HA -0.056 4.264 4.320 -0.000 0.000 0.223 128 A C 2.495 180.078 177.584 -0.002 0.000 1.180 128 A CA 3.085 55.119 52.037 -0.004 0.000 0.659 128 A CB -1.350 17.648 19.000 -0.005 0.000 0.817 128 A HN 1.589 nan 8.150 nan 0.000 0.466 129 A N -0.131 122.688 122.820 -0.002 0.000 1.884 129 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 129 A C 2.166 179.754 177.584 0.007 0.000 1.197 129 A CA 1.868 53.906 52.037 0.002 0.000 0.637 129 A CB -0.636 18.364 19.000 0.001 0.000 0.827 129 A HN 0.569 nan 8.150 nan 0.000 0.450 130 I N -0.795 119.779 120.570 0.007 0.000 2.233 130 I HA -0.153 4.017 4.170 -0.000 0.000 0.243 130 I C 0.856 176.977 176.117 0.008 0.000 1.093 130 I CA 0.976 62.282 61.300 0.011 0.000 1.380 130 I CB -0.282 37.724 38.000 0.009 0.000 1.067 130 I HN 0.172 nan 8.210 nan 0.000 0.413 131 K N 1.805 122.207 120.400 0.004 0.000 2.652 131 K HA 0.199 4.519 4.320 -0.000 0.000 0.239 131 K C 0.377 176.978 176.600 0.002 0.000 1.235 131 K CA 0.407 56.696 56.287 0.002 0.000 1.191 131 K CB -0.004 32.496 32.500 0.000 0.000 1.348 131 K HN 0.403 nan 8.250 nan 0.000 0.239 132 A N -0.666 122.156 122.820 0.003 0.000 2.431 132 A HA -0.020 4.300 4.320 -0.000 0.000 0.149 132 A C 1.184 178.769 177.584 0.003 0.000 1.903 132 A CA -0.280 51.758 52.037 0.002 0.000 1.329 132 A CB 0.049 19.050 19.000 0.001 0.000 1.467 132 A HN 0.144 nan 8.150 nan 0.000 0.352 133 V N 0.980 120.898 119.914 0.006 0.000 2.251 133 V HA -0.134 3.986 4.120 -0.000 0.000 0.237 133 V C 2.182 178.280 176.094 0.007 0.000 1.040 133 V CA 2.164 64.469 62.300 0.007 0.000 1.005 133 V CB -0.977 30.856 31.823 0.016 0.000 0.645 133 V HN 0.584 nan 8.190 nan 0.000 0.458 134 E N 1.201 121.407 120.200 0.011 0.000 2.219 134 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 134 E C 1.723 178.326 176.600 0.005 0.000 0.998 134 E CA 1.205 57.611 56.400 0.010 0.000 0.818 134 E CB -0.349 29.359 29.700 0.012 0.000 0.741 134 E HN 0.565 nan 8.360 nan 0.000 0.477 135 A N 0.229 123.052 122.820 0.004 0.000 2.281 135 A HA 0.379 4.699 4.320 -0.000 0.000 0.231 135 A C 1.288 178.872 177.584 -0.000 0.000 1.317 135 A CA 0.783 52.821 52.037 0.002 0.000 0.959 135 A CB -0.220 18.781 19.000 0.001 0.000 0.900 135 A HN 0.240 nan 8.150 nan 0.000 0.497 136 A N -2.148 120.671 122.820 -0.001 0.000 2.577 136 A HA 0.509 4.829 4.320 -0.000 0.000 0.195 136 A C 0.815 178.395 177.584 -0.006 0.000 1.407 136 A CA 0.743 52.778 52.037 -0.004 0.000 1.056 136 A CB -0.429 18.567 19.000 -0.005 0.000 1.165 136 A HN 2.138 nan 8.150 nan 0.000 0.472 137 G N -1.258 107.541 108.800 -0.003 0.000 3.226 137 G HA2 0.625 4.585 3.960 -0.000 0.000 0.685 137 G HA3 0.625 4.585 3.960 -0.000 0.000 0.685 137 G C 0.500 175.398 174.900 -0.003 0.000 1.207 137 G CA 0.511 45.609 45.100 -0.004 0.000 0.877 137 G HN 2.515 nan 8.290 nan 0.000 0.585 138 G N 0.451 109.255 108.800 0.006 0.000 2.293 138 G HA2 0.646 4.606 3.960 -0.000 0.000 0.282 138 G HA3 0.646 4.606 3.960 -0.000 0.000 0.282 138 G C -0.660 174.261 174.900 0.035 0.000 1.299 138 G CA 0.252 45.362 45.100 0.017 0.000 1.018 138 G HN 1.856 nan 8.290 nan 0.000 0.478 139 R N -1.051 119.483 120.500 0.057 0.000 2.647 139 R HA 0.482 4.822 4.340 -0.000 0.000 0.260 139 R C -1.654 174.699 176.300 0.087 0.000 1.154 139 R CA -0.619 55.517 56.100 0.061 0.000 1.029 139 R CB 1.668 32.004 30.300 0.060 0.000 1.262 139 R HN 0.736 nan 8.270 nan 0.000 0.437 140 V N 4.998 124.949 119.914 0.061 0.000 2.385 140 V HA 0.322 4.442 4.120 -0.000 0.000 0.269 140 V C -0.017 176.107 176.094 0.049 0.000 1.043 140 V CA -0.491 61.851 62.300 0.070 0.000 0.906 140 V CB 1.393 33.245 31.823 0.047 0.000 0.995 140 V HN 0.434 nan 8.190 nan 0.000 0.467 141 V N 7.205 127.153 119.914 0.057 0.000 2.435 141 V HA 0.520 4.639 4.120 -0.000 0.000 0.290 141 V C -0.097 176.007 176.094 0.017 0.000 1.030 141 V CA -0.482 61.810 62.300 -0.013 0.000 0.881 141 V CB 1.620 33.344 31.823 -0.165 0.000 0.983 141 V HN 0.638 nan 8.190 nan 0.000 0.445 142 L N 5.296 126.523 121.223 0.007 0.000 2.362 142 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 142 L C -2.397 174.481 176.870 0.013 0.000 1.002 142 L CA -1.939 52.916 54.840 0.025 0.000 0.818 142 L CB 1.595 43.671 42.059 0.028 0.000 1.298 142 L HN 0.415 nan 8.230 nan 0.000 0.420 143 P HA 0.064 nan 4.420 nan 0.000 0.265 143 P C -0.390 176.918 177.300 0.012 0.000 1.187 143 P CA -0.035 63.075 63.100 0.016 0.000 0.766 143 P CB 0.525 32.241 31.700 0.027 0.000 0.820 144 E N 0.000 120.203 120.200 0.004 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.402 56.400 0.003 0.000 0.976 144 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440