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 3fpv_1_E DATA FIRST_RESID 16 DATA SEQUENCE VAARGGELTQ STHLTLEAAT KAARAAVEAA EKDGRHVSVA VVDRNGNTLV DATA SEQUENCE TLRGDGAGPQ SYESAERKAF TAVSWNAPTS ELAKRLAQAP TLKDIPGTLF DATA SEQUENCE LAGGTPVTAK GAPVAGIGVA GAPSGDLDEQ YARAGAAVLG H 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 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.094 176.094 0.000 0.000 1.182 16 V CA 0.000 62.300 62.300 0.000 0.000 1.235 16 V CB 0.000 31.823 31.823 0.000 0.000 1.184 17 A N 3.543 126.364 122.820 0.000 0.000 2.323 17 A HA 0.926 5.247 4.320 0.000 0.000 0.305 17 A C 0.381 177.965 177.584 0.001 0.000 1.275 17 A CA 0.071 52.108 52.037 0.001 0.000 0.804 17 A CB 1.207 20.207 19.000 0.001 0.000 1.152 17 A HN 1.924 nan 8.150 nan 0.000 0.487 18 A N 3.234 126.054 122.820 0.001 0.000 2.567 18 A HA 0.503 4.823 4.320 0.000 0.000 0.240 18 A C 0.809 178.393 177.584 0.001 0.000 1.053 18 A CA 0.706 52.744 52.037 0.001 0.000 0.755 18 A CB -0.031 18.970 19.000 0.001 0.000 0.978 18 A HN 1.128 nan 8.150 nan 0.000 0.507 19 R N 1.029 121.530 120.500 0.001 0.000 3.145 19 R HA 0.693 5.033 4.340 0.000 0.000 0.253 19 R C 1.069 177.369 176.300 0.000 0.000 1.289 19 R CA -0.349 55.751 56.100 0.001 0.000 1.030 19 R CB 0.165 30.465 30.300 0.001 0.000 1.387 19 R HN 0.451 nan 8.270 nan 0.000 0.466 20 G N -0.885 107.915 108.800 0.000 0.000 2.511 20 G HA2 0.011 3.971 3.960 0.000 0.000 0.217 20 G HA3 0.011 3.971 3.960 0.000 0.000 0.217 20 G C 0.838 175.737 174.900 -0.001 0.000 1.133 20 G CA 0.361 45.461 45.100 -0.000 0.000 0.792 20 G HN 0.620 nan 8.290 nan 0.000 0.539 21 G N 0.184 108.983 108.800 -0.001 0.000 3.126 21 G HA2 0.224 4.184 3.960 0.000 0.000 0.224 21 G HA3 0.224 4.184 3.960 0.000 0.000 0.224 21 G C 1.025 175.924 174.900 -0.001 0.000 1.142 21 G CA 0.644 45.743 45.100 -0.001 0.000 0.759 21 G HN 0.505 nan 8.290 nan 0.000 0.550 22 E N 0.478 120.678 120.200 -0.001 0.000 2.714 22 E HA 0.154 4.504 4.350 0.000 0.000 0.219 22 E C 0.036 176.636 176.600 0.000 0.000 0.979 22 E CA -0.430 55.970 56.400 -0.001 0.000 1.092 22 E CB -0.247 29.453 29.700 -0.000 0.000 1.049 22 E HN 0.225 nan 8.360 nan 0.000 0.487 23 L N 1.298 122.522 121.223 0.001 0.000 2.452 23 L HA 0.329 4.669 4.340 0.000 0.000 0.267 23 L C 0.552 177.422 176.870 0.000 0.000 1.188 23 L CA 0.217 55.058 54.840 0.002 0.000 0.821 23 L CB 1.159 43.220 42.059 0.002 0.000 1.102 23 L HN 0.012 nan 8.230 nan 0.000 0.470 24 T N 0.780 115.334 114.554 0.001 0.000 2.841 24 T HA 0.392 4.742 4.350 0.000 0.000 0.296 24 T C -1.149 173.551 174.700 0.001 0.000 1.166 24 T CA -0.718 61.381 62.100 -0.002 0.000 1.007 24 T CB 1.800 70.665 68.868 -0.006 0.000 1.253 24 T HN 0.539 nan 8.240 nan 0.000 0.511 25 Q N 1.168 120.963 119.800 -0.007 0.000 2.297 25 Q HA 0.700 5.040 4.340 0.000 0.000 0.268 25 Q C -0.786 175.195 176.000 -0.032 0.000 1.045 25 Q CA -0.911 54.887 55.803 -0.009 0.000 0.861 25 Q CB 2.043 30.772 28.738 -0.015 0.000 1.344 25 Q HN 0.832 nan 8.270 nan 0.000 0.452 26 S N -0.541 115.130 115.700 -0.048 0.000 2.588 26 S HA 0.704 5.174 4.470 0.000 0.000 0.275 26 S C -0.703 173.677 174.600 -0.366 0.000 1.130 26 S CA -0.709 57.389 58.200 -0.171 0.000 0.855 26 S CB 1.836 64.945 63.200 -0.151 0.000 1.116 26 S HN 0.426 nan 8.310 nan 0.000 0.472 27 T N 2.499 116.759 114.554 -0.491 0.000 2.823 27 T HA 0.644 4.994 4.350 0.000 0.000 0.279 27 T C -0.992 173.313 174.700 -0.658 0.000 0.998 27 T CA -0.583 61.256 62.100 -0.435 0.000 0.994 27 T CB 0.590 69.339 68.868 -0.198 0.000 0.960 27 T HN 0.708 nan 8.240 nan 0.000 0.448 28 H N 0.966 120.023 119.070 -0.023 0.000 2.895 28 H HA 0.386 4.942 4.556 -0.000 0.000 0.373 28 H C -0.225 175.089 175.328 -0.022 0.000 1.174 28 H CA -0.952 55.081 56.048 -0.024 0.000 1.144 28 H CB 1.457 31.206 29.762 -0.021 0.000 1.793 28 H HN 0.381 nan 8.280 nan 0.000 0.551 29 L N 2.211 123.491 121.223 0.095 0.000 2.525 29 L HA -0.028 4.312 4.340 0.000 0.000 0.278 29 L C 1.404 178.309 176.870 0.058 0.000 1.218 29 L CA 0.191 55.062 54.840 0.052 0.000 0.878 29 L CB 0.200 42.275 42.059 0.027 0.000 1.127 29 L HN 0.739 nan 8.230 nan 0.000 0.492 30 T N 0.231 114.804 114.554 0.032 0.000 2.802 30 T HA 0.038 4.388 4.350 0.000 0.000 0.305 30 T C 0.992 175.696 174.700 0.007 0.000 1.053 30 T CA -0.616 61.495 62.100 0.017 0.000 1.058 30 T CB 0.941 69.815 68.868 0.010 0.000 0.988 30 T HN 0.508 nan 8.240 nan 0.000 0.539 31 L N 0.690 121.913 121.223 -0.001 0.000 2.042 31 L HA 0.029 4.369 4.340 0.000 0.000 0.210 31 L C 2.633 179.503 176.870 -0.000 0.000 1.076 31 L CA 2.047 56.886 54.840 -0.002 0.000 0.749 31 L CB -1.174 40.881 42.059 -0.006 0.000 0.893 31 L HN 0.930 nan 8.230 nan 0.000 0.432 32 E N -0.203 119.997 120.200 -0.001 0.000 2.058 32 E HA -0.222 4.128 4.350 0.000 0.000 0.194 32 E C 2.151 178.749 176.600 -0.003 0.000 0.997 32 E CA 1.684 58.084 56.400 -0.001 0.000 0.801 32 E CB -0.439 29.260 29.700 -0.001 0.000 0.746 32 E HN 0.592 nan 8.360 nan 0.000 0.450 33 A N 0.526 123.343 122.820 -0.005 0.000 1.883 33 A HA -0.112 4.208 4.320 0.000 0.000 0.217 33 A C 2.413 179.992 177.584 -0.008 0.000 1.186 33 A CA 2.322 54.352 52.037 -0.011 0.000 0.624 33 A CB -1.041 17.953 19.000 -0.011 0.000 0.822 33 A HN 0.371 nan 8.150 nan 0.000 0.444 34 A N -1.085 121.734 122.820 -0.002 0.000 1.929 34 A HA -0.006 4.314 4.320 0.000 0.000 0.216 34 A C 2.269 179.854 177.584 0.002 0.000 1.176 34 A CA 2.104 54.141 52.037 0.000 0.000 0.628 34 A CB -1.121 17.881 19.000 0.003 0.000 0.816 34 A HN 0.464 nan 8.150 nan 0.000 0.444 35 T N -0.027 114.528 114.554 0.002 0.000 2.777 35 T HA -0.135 4.215 4.350 0.000 0.000 0.266 35 T C 1.965 176.667 174.700 0.004 0.000 1.040 35 T CA 1.446 63.549 62.100 0.005 0.000 1.141 35 T CB -0.195 68.677 68.868 0.006 0.000 0.868 35 T HN 0.585 nan 8.240 nan 0.000 0.444 36 K N 1.534 121.934 120.400 0.000 0.000 2.063 36 K HA -0.067 4.253 4.320 0.000 0.000 0.208 36 K C 2.503 179.103 176.600 0.000 0.000 1.048 36 K CA 1.432 57.719 56.287 -0.001 0.000 0.928 36 K CB -0.388 32.107 32.500 -0.007 0.000 0.713 36 K HN 0.311 nan 8.250 nan 0.000 0.442 37 A N 0.997 123.815 122.820 -0.002 0.000 1.930 37 A HA -0.026 4.294 4.320 0.000 0.000 0.217 37 A C 2.322 179.913 177.584 0.011 0.000 1.175 37 A CA 1.695 53.733 52.037 0.002 0.000 0.627 37 A CB -0.610 18.389 19.000 -0.002 0.000 0.815 37 A HN 0.496 nan 8.150 nan 0.000 0.443 38 A N -0.088 122.738 122.820 0.010 0.000 1.873 38 A HA -0.123 4.197 4.320 0.000 0.000 0.215 38 A C 2.241 179.832 177.584 0.012 0.000 1.186 38 A CA 1.425 53.470 52.037 0.013 0.000 0.616 38 A CB -0.418 18.590 19.000 0.013 0.000 0.823 38 A HN 0.526 nan 8.150 nan 0.000 0.442 39 R N -0.584 119.921 120.500 0.009 0.000 2.148 39 R HA 0.038 4.378 4.340 0.000 0.000 0.223 39 R C 2.332 178.631 176.300 -0.002 0.000 1.088 39 R CA 0.946 57.048 56.100 0.005 0.000 0.985 39 R CB -0.336 29.967 30.300 0.005 0.000 0.880 39 R HN 0.502 nan 8.270 nan 0.000 0.451 40 A N 1.145 123.967 122.820 0.005 0.000 1.968 40 A HA -0.001 4.319 4.320 0.000 0.000 0.217 40 A C 2.301 179.888 177.584 0.005 0.000 1.169 40 A CA 1.371 53.413 52.037 0.007 0.000 0.638 40 A CB -0.356 18.657 19.000 0.021 0.000 0.812 40 A HN 0.351 nan 8.150 nan 0.000 0.446 41 A N -0.390 122.438 122.820 0.013 0.000 1.898 41 A HA 0.044 4.364 4.320 0.000 0.000 0.216 41 A C 2.189 179.744 177.584 -0.048 0.000 1.181 41 A CA 1.605 53.657 52.037 0.024 0.000 0.620 41 A CB -0.900 18.130 19.000 0.050 0.000 0.819 41 A HN 0.343 nan 8.150 nan 0.000 0.442 42 V N 1.184 121.070 119.914 -0.046 0.000 2.287 42 V HA -0.322 3.798 4.120 0.000 0.000 0.248 42 V C 2.624 178.638 176.094 -0.135 0.000 1.053 42 V CA 2.462 64.714 62.300 -0.080 0.000 1.027 42 V CB -0.913 30.892 31.823 -0.029 0.000 0.646 42 V HN 0.915 nan 8.190 nan 0.000 0.447 43 E N 0.747 120.893 120.200 -0.090 0.000 2.285 43 E HA -0.078 4.272 4.350 0.000 0.000 0.194 43 E C 2.034 178.565 176.600 -0.116 0.000 0.997 43 E CA 1.059 57.407 56.400 -0.086 0.000 0.845 43 E CB -0.189 29.486 29.700 -0.040 0.000 0.782 43 E HN 0.516 nan 8.360 nan 0.000 0.491 44 A N 1.673 124.415 122.820 -0.130 0.000 1.930 44 A HA 0.087 4.407 4.320 0.000 0.000 0.217 44 A C 2.455 179.758 177.584 -0.469 0.000 1.175 44 A CA 1.456 53.410 52.037 -0.138 0.000 0.627 44 A CB -0.595 18.426 19.000 0.036 0.000 0.815 44 A HN 0.415 nan 8.150 nan 0.000 0.443 45 A N -0.608 121.710 122.820 -0.836 0.000 1.929 45 A HA -0.059 4.261 4.320 0.000 0.000 0.216 45 A C 1.925 179.190 177.584 -0.532 0.000 1.176 45 A CA 1.895 53.210 52.037 -1.204 0.000 0.628 45 A CB -0.373 18.077 19.000 -0.916 0.000 0.816 45 A HN 0.429 nan 8.150 nan 0.000 0.444 46 E N 0.396 120.393 120.200 -0.339 0.000 2.106 46 E HA -0.104 4.246 4.350 0.000 0.000 0.192 46 E C 1.942 178.436 176.600 -0.177 0.000 0.984 46 E CA 1.168 57.428 56.400 -0.233 0.000 0.806 46 E CB -0.142 29.474 29.700 -0.140 0.000 0.750 46 E HN 0.536 nan 8.360 nan 0.000 0.458 47 K N 0.242 120.555 120.400 -0.144 0.000 2.147 47 K HA -0.115 4.205 4.320 0.000 0.000 0.205 47 K C 0.381 176.946 176.600 -0.058 0.000 1.049 47 K CA 1.362 57.602 56.287 -0.077 0.000 0.936 47 K CB 0.015 32.489 32.500 -0.043 0.000 0.722 47 K HN 0.157 nan 8.250 nan 0.000 0.446 48 D N -0.502 119.856 120.400 -0.069 0.000 2.336 48 D HA 0.089 4.729 4.640 0.000 0.000 0.228 48 D C 0.700 176.967 176.300 -0.055 0.000 1.120 48 D CA 0.278 54.271 54.000 -0.011 0.000 0.839 48 D CB 0.429 41.292 40.800 0.105 0.000 0.932 48 D HN 0.294 nan 8.370 nan 0.000 0.509 49 G N 0.851 109.573 108.800 -0.130 0.000 2.176 49 G HA2 -0.329 3.631 3.960 0.000 0.000 0.252 49 G HA3 -0.329 3.631 3.960 0.000 0.000 0.252 49 G C 0.267 175.001 174.900 -0.276 0.000 1.024 49 G CA -0.187 44.814 45.100 -0.165 0.000 0.755 49 G HN 0.315 nan 8.290 nan 0.000 0.507 50 R N -0.841 119.441 120.500 -0.364 0.000 2.795 50 R HA 0.722 5.062 4.340 0.000 0.000 0.275 50 R C -0.895 175.186 176.300 -0.365 0.000 0.981 50 R CA -0.797 55.135 56.100 -0.280 0.000 0.917 50 R CB 1.181 31.455 30.300 -0.044 0.000 1.202 50 R HN 0.276 nan 8.270 nan 0.000 0.469 51 H N 1.809 120.880 119.070 0.002 0.000 2.953 51 H HA 0.346 4.902 4.556 -0.000 0.000 0.290 51 H C -0.933 174.406 175.328 0.019 0.000 1.113 51 H CA -0.476 55.572 56.048 -0.001 0.000 1.454 51 H CB 0.946 30.712 29.762 0.007 0.000 1.525 51 H HN 0.378 nan 8.280 nan 0.000 0.505 52 V N 0.468 120.453 119.914 0.117 0.000 3.046 52 V HA 0.733 4.853 4.120 0.000 0.000 0.316 52 V C 0.225 176.378 176.094 0.097 0.000 1.104 52 V CA -0.813 61.544 62.300 0.095 0.000 1.006 52 V CB 2.294 34.157 31.823 0.068 0.000 1.058 52 V HN 0.471 nan 8.190 nan 0.000 0.440 53 S N 1.037 116.798 115.700 0.102 0.000 2.509 53 S HA 0.842 5.312 4.470 0.000 0.000 0.297 53 S C -0.557 174.080 174.600 0.063 0.000 1.118 53 S CA -0.521 57.746 58.200 0.111 0.000 1.074 53 S CB 1.608 64.909 63.200 0.167 0.000 1.038 53 S HN 0.812 nan 8.310 nan 0.000 0.498 54 V N 1.710 121.651 119.914 0.046 0.000 2.656 54 V HA 0.874 4.994 4.120 0.000 0.000 0.307 54 V C -0.321 175.762 176.094 -0.018 0.000 1.051 54 V CA -0.699 61.612 62.300 0.019 0.000 0.893 54 V CB 1.634 33.475 31.823 0.029 0.000 0.999 54 V HN 0.980 nan 8.190 nan 0.000 0.426 55 A N 3.667 126.466 122.820 -0.034 0.000 2.414 55 A HA 0.903 5.223 4.320 0.000 0.000 0.306 55 A C -1.158 176.414 177.584 -0.020 0.000 1.054 55 A CA -0.596 51.408 52.037 -0.055 0.000 0.724 55 A CB 1.995 20.930 19.000 -0.109 0.000 1.267 55 A HN 0.700 nan 8.150 nan 0.000 0.418 56 V N 2.368 122.274 119.914 -0.014 0.000 2.384 56 V HA 0.488 4.608 4.120 0.000 0.000 0.287 56 V C -0.398 175.697 176.094 0.002 0.000 1.020 56 V CA -0.502 61.796 62.300 -0.003 0.000 0.850 56 V CB 1.289 33.113 31.823 0.001 0.000 0.987 56 V HN 0.634 nan 8.190 nan 0.000 0.436 57 V N 4.056 123.977 119.914 0.011 0.000 2.448 57 V HA 0.342 4.462 4.120 0.000 0.000 0.295 57 V C 0.271 176.373 176.094 0.013 0.000 1.025 57 V CA -0.594 61.724 62.300 0.029 0.000 0.859 57 V CB 1.689 33.560 31.823 0.079 0.000 0.988 57 V HN 0.916 nan 8.190 nan 0.000 0.431 58 D N 2.575 122.987 120.400 0.021 0.000 2.354 58 D HA -0.005 4.635 4.640 0.000 0.000 0.238 58 D C 1.180 177.477 176.300 -0.005 0.000 1.250 58 D CA -0.270 53.747 54.000 0.029 0.000 0.911 58 D CB 0.992 41.816 40.800 0.040 0.000 1.163 58 D HN 0.552 nan 8.370 nan 0.000 0.456 59 R N 1.180 121.684 120.500 0.006 0.000 2.189 59 R HA -0.132 4.208 4.340 0.000 0.000 0.223 59 R C 1.043 177.302 176.300 -0.069 0.000 1.092 59 R CA 1.361 57.422 56.100 -0.065 0.000 0.989 59 R CB -0.339 29.924 30.300 -0.061 0.000 0.876 59 R HN 0.398 nan 8.270 nan 0.000 0.457 60 N N -0.529 118.175 118.700 0.007 0.000 2.362 60 N HA 0.073 4.813 4.740 0.000 0.000 0.211 60 N C 0.010 175.536 175.510 0.026 0.000 1.170 60 N CA 0.393 53.450 53.050 0.012 0.000 0.828 60 N CB -0.043 38.472 38.487 0.048 0.000 1.034 60 N HN 0.202 nan 8.380 nan 0.000 0.475 61 G N 0.703 109.520 108.800 0.028 0.000 2.588 61 G HA2 0.018 3.978 3.960 0.000 0.000 0.297 61 G HA3 0.018 3.978 3.960 0.000 0.000 0.297 61 G C -0.143 174.849 174.900 0.154 0.000 0.874 61 G CA -0.627 44.517 45.100 0.072 0.000 1.607 61 G HN 0.236 nan 8.290 nan 0.000 0.486 62 N N 1.240 119.985 118.700 0.074 0.000 2.395 62 N HA 0.024 4.764 4.740 0.000 0.000 0.246 62 N C 0.679 176.214 175.510 0.043 0.000 1.246 62 N CA 0.426 53.503 53.050 0.046 0.000 0.879 62 N CB 0.480 38.971 38.487 0.007 0.000 1.098 62 N HN 0.286 nan 8.380 nan 0.000 0.444 63 T N 1.754 116.325 114.554 0.028 0.000 2.884 63 T HA 0.215 4.565 4.350 0.000 0.000 0.298 63 T C 1.660 176.360 174.700 0.001 0.000 0.998 63 T CA -0.307 61.800 62.100 0.011 0.000 1.124 63 T CB 0.562 69.423 68.868 -0.011 0.000 0.931 63 T HN 0.298 nan 8.240 nan 0.000 0.531 64 L N 2.404 123.627 121.223 -0.001 0.000 2.362 64 L HA 0.317 4.657 4.340 0.000 0.000 0.204 64 L C 0.151 177.021 176.870 0.001 0.000 1.060 64 L CA 0.109 54.947 54.840 -0.004 0.000 0.827 64 L CB 0.233 42.289 42.059 -0.005 0.000 1.027 64 L HN 0.358 nan 8.230 nan 0.000 0.474 65 V N -0.207 119.708 119.914 0.001 0.000 2.686 65 V HA 0.467 4.587 4.120 0.000 0.000 0.306 65 V C -0.528 175.567 176.094 0.001 0.000 1.065 65 V CA -0.584 61.721 62.300 0.009 0.000 0.894 65 V CB 1.875 33.704 31.823 0.010 0.000 1.004 65 V HN 0.300 nan 8.190 nan 0.000 0.424 66 T N 2.670 117.239 114.554 0.025 0.000 2.876 66 T HA 0.873 5.223 4.350 0.000 0.000 0.289 66 T C -1.022 173.743 174.700 0.108 0.000 1.014 66 T CA -0.706 61.414 62.100 0.034 0.000 0.986 66 T CB 1.605 70.472 68.868 -0.002 0.000 1.021 66 T HN 0.413 nan 8.240 nan 0.000 0.458 67 L N 1.994 123.281 121.223 0.107 0.000 2.381 67 L HA 0.624 4.964 4.340 0.000 0.000 0.274 67 L C 0.101 177.068 176.870 0.162 0.000 0.988 67 L CA -1.114 53.798 54.840 0.120 0.000 0.824 67 L CB 2.253 44.352 42.059 0.066 0.000 1.263 67 L HN 0.620 nan 8.230 nan 0.000 0.410 68 R N 1.774 122.373 120.500 0.165 0.000 2.215 68 R HA 0.498 4.838 4.340 0.000 0.000 0.336 68 R C 0.085 176.434 176.300 0.081 0.000 0.996 68 R CA -0.414 55.778 56.100 0.153 0.000 0.847 68 R CB 1.394 31.739 30.300 0.074 0.000 1.127 68 R HN 0.868 nan 8.270 nan 0.000 0.465 69 G N 2.906 111.760 108.800 0.090 0.000 2.491 69 G HA2 -0.034 3.926 3.960 0.000 0.000 0.238 69 G HA3 -0.034 3.926 3.960 0.000 0.000 0.238 69 G C -0.444 174.487 174.900 0.052 0.000 1.277 69 G CA -0.509 44.644 45.100 0.089 0.000 0.851 69 G HN 0.671 nan 8.290 nan 0.000 0.573 70 D N 0.716 121.142 120.400 0.044 0.000 2.389 70 D HA 0.288 4.928 4.640 0.000 0.000 0.263 70 D C 1.399 177.545 176.300 -0.257 0.000 1.255 70 D CA 1.544 55.510 54.000 -0.058 0.000 0.914 70 D CB 0.679 41.461 40.800 -0.030 0.000 1.116 70 D HN 0.881 nan 8.370 nan 0.000 0.502 71 G N 1.661 110.330 108.800 -0.218 0.000 2.143 71 G HA2 -0.183 3.777 3.960 0.000 0.000 0.249 71 G HA3 -0.183 3.777 3.960 0.000 0.000 0.249 71 G C 0.496 175.304 174.900 -0.154 0.000 0.981 71 G CA 0.067 45.000 45.100 -0.278 0.000 0.665 71 G HN 0.848 nan 8.290 nan 0.000 0.528 72 A N 0.412 123.206 122.820 -0.043 0.000 2.440 72 A HA 0.677 4.997 4.320 0.000 0.000 0.251 72 A C 1.372 178.975 177.584 0.031 0.000 1.089 72 A CA 0.817 52.882 52.037 0.047 0.000 0.779 72 A CB 0.323 19.372 19.000 0.083 0.000 1.022 72 A HN 1.912 nan 8.150 nan 0.000 0.492 73 G N 2.557 111.387 108.800 0.050 0.000 2.287 73 G HA2 0.301 4.261 3.960 0.000 0.000 0.235 73 G HA3 0.301 4.261 3.960 0.000 0.000 0.235 73 G C -0.950 173.979 174.900 0.048 0.000 1.258 73 G CA -0.252 44.874 45.100 0.043 0.000 0.884 73 G HN 0.589 nan 8.290 nan 0.000 0.518 74 P HA -0.154 nan 4.420 nan 0.000 0.222 74 P C 1.539 178.877 177.300 0.062 0.000 1.147 74 P CA 1.013 64.132 63.100 0.031 0.000 0.790 74 P CB 0.260 31.967 31.700 0.012 0.000 0.780 75 Q N 1.151 120.989 119.800 0.062 0.000 2.245 75 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 75 Q C 1.784 177.838 176.000 0.090 0.000 0.955 75 Q CA 1.947 57.791 55.803 0.069 0.000 0.870 75 Q CB -1.011 27.758 28.738 0.052 0.000 0.945 75 Q HN 0.309 nan 8.270 nan 0.000 0.461 76 S N -0.855 114.906 115.700 0.102 0.000 2.489 76 S HA -0.092 4.378 4.470 0.000 0.000 0.228 76 S C 1.795 176.468 174.600 0.121 0.000 0.995 76 S CA 0.273 58.533 58.200 0.100 0.000 0.934 76 S CB -0.674 62.585 63.200 0.099 0.000 0.771 76 S HN 0.501 nan 8.310 nan 0.000 0.522 77 Y N 2.292 122.605 120.300 0.022 0.000 2.109 77 Y HA -0.046 4.504 4.550 -0.000 0.000 0.285 77 Y C 2.567 178.476 175.900 0.016 0.000 1.131 77 Y CA 1.954 60.065 58.100 0.018 0.000 1.121 77 Y CB -0.275 38.191 38.460 0.011 0.000 0.987 77 Y HN 0.227 nan 8.280 nan 0.000 0.495 78 E N -0.685 119.566 120.200 0.085 0.000 2.118 78 E HA -0.239 4.111 4.350 0.000 0.000 0.195 78 E C 2.338 178.913 176.600 -0.042 0.000 0.992 78 E CA 1.354 57.746 56.400 -0.013 0.000 0.804 78 E CB -0.252 29.483 29.700 0.057 0.000 0.741 78 E HN 0.412 nan 8.360 nan 0.000 0.458 79 S N 0.401 116.101 115.700 0.000 0.000 2.371 79 S HA -0.066 4.404 4.470 0.000 0.000 0.224 79 S C 2.135 176.732 174.600 -0.006 0.000 1.029 79 S CA 0.998 59.204 58.200 0.010 0.000 0.978 79 S CB -0.001 63.220 63.200 0.035 0.000 0.833 79 S HN 0.288 nan 8.310 nan 0.000 0.466 80 A N 1.157 123.963 122.820 -0.024 0.000 1.933 80 A HA -0.081 4.239 4.320 0.000 0.000 0.218 80 A C 2.038 179.589 177.584 -0.054 0.000 1.175 80 A CA 1.641 53.660 52.037 -0.030 0.000 0.628 80 A CB -0.812 18.167 19.000 -0.035 0.000 0.814 80 A HN 0.705 nan 8.150 nan 0.000 0.444 81 E N -0.601 119.530 120.200 -0.116 0.000 2.058 81 E HA -0.214 4.136 4.350 0.000 0.000 0.194 81 E C 2.341 178.932 176.600 -0.014 0.000 0.997 81 E CA 1.356 57.694 56.400 -0.104 0.000 0.801 81 E CB -0.142 29.449 29.700 -0.180 0.000 0.746 81 E HN 0.544 nan 8.360 nan 0.000 0.450 82 R N 0.413 120.904 120.500 -0.015 0.000 2.148 82 R HA -0.048 4.292 4.340 0.000 0.000 0.223 82 R C 2.226 178.577 176.300 0.084 0.000 1.088 82 R CA 0.768 56.888 56.100 0.032 0.000 0.985 82 R CB 0.015 30.314 30.300 -0.001 0.000 0.880 82 R HN -0.000 nan 8.270 nan 0.000 0.451 83 K N 0.526 120.949 120.400 0.039 0.000 2.057 83 K HA -0.077 4.243 4.320 0.000 0.000 0.207 83 K C 2.084 178.701 176.600 0.029 0.000 1.049 83 K CA 1.506 57.806 56.287 0.022 0.000 0.931 83 K CB -0.102 32.407 32.500 0.013 0.000 0.714 83 K HN 0.116 nan 8.250 nan 0.000 0.440 84 A N 0.467 123.310 122.820 0.039 0.000 1.930 84 A HA -0.147 4.173 4.320 0.000 0.000 0.217 84 A C 1.995 179.608 177.584 0.048 0.000 1.175 84 A CA 1.024 53.079 52.037 0.031 0.000 0.627 84 A CB -0.673 18.340 19.000 0.022 0.000 0.815 84 A HN 0.361 nan 8.150 nan 0.000 0.443 85 F N 1.313 121.230 119.950 -0.056 0.000 2.134 85 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 85 F C 2.453 178.212 175.800 -0.068 0.000 1.097 85 F CA 2.286 60.249 58.000 -0.063 0.000 1.264 85 F CB -0.267 38.699 39.000 -0.057 0.000 1.001 85 F HN 0.217 nan 8.300 nan 0.000 0.479 86 T N 0.158 114.756 114.554 0.074 0.000 2.857 86 T HA -0.045 4.305 4.350 0.000 0.000 0.266 86 T C 2.183 176.874 174.700 -0.016 0.000 1.048 86 T CA 1.009 63.113 62.100 0.006 0.000 1.139 86 T CB -0.640 68.163 68.868 -0.109 0.000 0.874 86 T HN 0.345 nan 8.240 nan 0.000 0.455 87 A N 0.830 123.628 122.820 -0.037 0.000 1.902 87 A HA -0.014 4.306 4.320 0.000 0.000 0.217 87 A C 2.504 180.061 177.584 -0.044 0.000 1.181 87 A CA 1.267 53.292 52.037 -0.020 0.000 0.623 87 A CB -1.044 17.945 19.000 -0.019 0.000 0.818 87 A HN 0.343 nan 8.150 nan 0.000 0.443 88 V N -0.383 119.459 119.914 -0.120 0.000 2.871 88 V HA -0.091 4.029 4.120 0.000 0.000 0.256 88 V C 2.389 178.324 176.094 -0.264 0.000 1.082 88 V CA 2.178 64.380 62.300 -0.163 0.000 1.105 88 V CB -0.274 31.446 31.823 -0.172 0.000 0.713 88 V HN 0.525 nan 8.190 nan 0.000 0.473 89 S N -1.045 114.422 115.700 -0.388 0.000 2.423 89 S HA -0.076 4.394 4.470 0.000 0.000 0.231 89 S C 1.164 175.388 174.600 -0.625 0.000 1.014 89 S CA 1.229 59.027 58.200 -0.670 0.000 0.965 89 S CB -0.183 62.427 63.200 -0.982 0.000 0.785 89 S HN 0.839 nan 8.310 nan 0.000 0.495 90 W N 0.510 121.733 121.300 -0.128 0.000 2.324 90 W HA 0.379 5.039 4.660 0.000 0.000 0.316 90 W C 0.377 176.861 176.519 -0.059 0.000 0.927 90 W CA -0.486 56.816 57.345 -0.071 0.000 1.438 90 W CB -0.397 29.038 29.460 -0.042 0.000 1.085 90 W HN 0.206 nan 8.180 nan 0.000 0.532 91 N N 1.477 120.229 118.700 0.086 0.000 2.740 91 N HA -0.180 4.560 4.740 0.000 0.000 0.248 91 N C -0.871 174.674 175.510 0.059 0.000 1.062 91 N CA 1.283 54.358 53.050 0.042 0.000 0.704 91 N CB -1.102 37.400 38.487 0.024 0.000 0.968 91 N HN 0.101 nan 8.380 nan 0.000 0.547 92 A N -0.538 122.324 122.820 0.070 0.000 2.572 92 A HA 0.752 5.072 4.320 0.000 0.000 0.295 92 A C -2.794 174.806 177.584 0.027 0.000 1.072 92 A CA -1.264 50.801 52.037 0.046 0.000 0.691 92 A CB 1.503 20.535 19.000 0.053 0.000 1.291 92 A HN 0.057 nan 8.150 nan 0.000 0.404 93 P HA 0.054 nan 4.420 nan 0.000 0.265 93 P C 1.186 178.486 177.300 -0.000 0.000 1.187 93 P CA 0.729 63.832 63.100 0.005 0.000 0.766 93 P CB 0.541 32.243 31.700 0.004 0.000 0.820 94 T N -1.367 113.180 114.554 -0.011 0.000 2.915 94 T HA -0.154 4.196 4.350 0.000 0.000 0.269 94 T C 1.757 176.463 174.700 0.010 0.000 1.071 94 T CA 1.381 63.464 62.100 -0.029 0.000 1.132 94 T CB -0.993 67.850 68.868 -0.041 0.000 0.878 94 T HN 0.441 nan 8.240 nan 0.000 0.479 95 S N 2.071 117.778 115.700 0.012 0.000 2.399 95 S HA -0.201 4.269 4.470 0.000 0.000 0.231 95 S C 2.078 176.693 174.600 0.025 0.000 1.022 95 S CA 1.295 59.507 58.200 0.020 0.000 0.983 95 S CB -0.517 62.686 63.200 0.006 0.000 0.803 95 S HN 0.816 nan 8.310 nan 0.000 0.480 96 E N 1.027 121.238 120.200 0.019 0.000 2.230 96 E HA 0.071 4.421 4.350 0.000 0.000 0.192 96 E C 1.919 178.536 176.600 0.028 0.000 0.987 96 E CA 0.386 56.796 56.400 0.017 0.000 0.841 96 E CB -0.299 29.407 29.700 0.010 0.000 0.783 96 E HN 0.604 nan 8.360 nan 0.000 0.481 97 L N 0.618 121.867 121.223 0.044 0.000 2.291 97 L HA 0.037 4.377 4.340 0.000 0.000 0.214 97 L C 2.553 179.581 176.870 0.263 0.000 1.120 97 L CA 0.766 55.665 54.840 0.098 0.000 0.799 97 L CB -0.256 41.804 42.059 0.002 0.000 0.925 97 L HN 0.234 nan 8.230 nan 0.000 0.446 98 A N 0.256 123.198 122.820 0.203 0.000 2.014 98 A HA -0.124 4.196 4.320 0.000 0.000 0.218 98 A C 2.213 179.827 177.584 0.050 0.000 1.163 98 A CA 1.027 53.171 52.037 0.179 0.000 0.652 98 A CB -0.189 18.887 19.000 0.127 0.000 0.808 98 A HN 0.335 nan 8.150 nan 0.000 0.449 99 K N -0.311 120.105 120.400 0.028 0.000 2.366 99 K HA 0.006 4.326 4.320 0.000 0.000 0.198 99 K C 1.526 178.103 176.600 -0.038 0.000 1.044 99 K CA 0.318 56.600 56.287 -0.009 0.000 0.973 99 K CB -0.088 32.409 32.500 -0.006 0.000 0.767 99 K HN 0.360 nan 8.250 nan 0.000 0.475 100 R N 1.041 121.513 120.500 -0.047 0.000 2.241 100 R HA -0.004 4.336 4.340 0.000 0.000 0.224 100 R C 2.070 178.282 176.300 -0.148 0.000 1.101 100 R CA 0.677 56.718 56.100 -0.098 0.000 0.995 100 R CB -0.393 29.832 30.300 -0.125 0.000 0.870 100 R HN 0.253 nan 8.270 nan 0.000 0.463 101 L N 0.156 121.280 121.223 -0.165 0.000 2.395 101 L HA -0.005 4.335 4.340 0.000 0.000 0.218 101 L C 2.546 179.334 176.870 -0.136 0.000 1.130 101 L CA 0.478 55.189 54.840 -0.215 0.000 0.826 101 L CB -0.502 41.415 42.059 -0.237 0.000 0.941 101 L HN 0.127 nan 8.230 nan 0.000 0.451 102 A N 0.780 123.544 122.820 -0.094 0.000 1.865 102 A HA -0.229 4.091 4.320 0.000 0.000 0.217 102 A C 2.252 179.795 177.584 -0.068 0.000 1.191 102 A CA 1.840 53.836 52.037 -0.068 0.000 0.623 102 A CB -0.367 18.604 19.000 -0.049 0.000 0.826 102 A HN 0.565 nan 8.150 nan 0.000 0.444 103 Q N -1.398 118.359 119.800 -0.072 0.000 2.402 103 Q HA 0.358 4.698 4.340 0.000 0.000 0.206 103 Q C 0.491 176.445 176.000 -0.075 0.000 0.919 103 Q CA 0.975 56.741 55.803 -0.063 0.000 0.923 103 Q CB 0.085 28.791 28.738 -0.053 0.000 1.048 103 Q HN 0.596 nan 8.270 nan 0.000 0.515 104 A N 2.042 124.798 122.820 -0.106 0.000 3.082 104 A HA 0.487 4.807 4.320 0.000 0.000 0.328 104 A C -2.322 175.160 177.584 -0.171 0.000 1.089 104 A CA -1.163 50.800 52.037 -0.124 0.000 0.802 104 A CB 1.055 19.976 19.000 -0.132 0.000 1.138 104 A HN -0.037 nan 8.150 nan 0.000 0.474 105 P HA -0.055 nan 4.420 nan 0.000 0.225 105 P C 1.263 178.459 177.300 -0.173 0.000 1.156 105 P CA 1.621 64.629 63.100 -0.152 0.000 0.787 105 P CB 0.166 31.808 31.700 -0.097 0.000 0.802 106 T N -4.410 110.059 114.554 -0.142 0.000 3.186 106 T HA 0.238 4.588 4.350 0.000 0.000 0.257 106 T C 1.395 176.024 174.700 -0.120 0.000 1.029 106 T CA -0.164 61.871 62.100 -0.107 0.000 0.916 106 T CB -1.015 67.822 68.868 -0.053 0.000 1.041 106 T HN -0.034 nan 8.240 nan 0.000 0.562 107 L N 0.957 122.037 121.223 -0.239 0.000 2.131 107 L HA -0.052 4.288 4.340 0.000 0.000 0.210 107 L C 2.618 179.333 176.870 -0.259 0.000 1.092 107 L CA 1.410 56.080 54.840 -0.284 0.000 0.759 107 L CB -0.322 41.405 42.059 -0.554 0.000 0.903 107 L HN 0.448 nan 8.230 nan 0.000 0.435 108 K N -1.521 118.640 120.400 -0.399 0.000 2.432 108 K HA -0.052 4.268 4.320 0.000 0.000 0.196 108 K C 0.924 177.572 176.600 0.080 0.000 1.038 108 K CA 0.865 57.071 56.287 -0.135 0.000 0.986 108 K CB -0.061 32.330 32.500 -0.183 0.000 0.782 108 K HN 0.137 nan 8.250 nan 0.000 0.485 109 D N 1.337 121.759 120.400 0.037 0.000 2.347 109 D HA 0.061 4.701 4.640 0.000 0.000 0.213 109 D C 0.451 176.819 176.300 0.114 0.000 0.985 109 D CA 0.217 54.256 54.000 0.065 0.000 0.879 109 D CB 0.034 40.852 40.800 0.029 0.000 0.919 109 D HN 0.256 nan 8.370 nan 0.000 0.526 110 I N 3.065 123.742 120.570 0.180 0.000 2.742 110 I HA -0.039 4.131 4.170 0.000 0.000 0.287 110 I C -2.004 174.247 176.117 0.223 0.000 1.186 110 I CA -1.228 60.216 61.300 0.240 0.000 1.417 110 I CB -0.007 38.234 38.000 0.401 0.000 1.377 110 I HN -0.334 nan 8.210 nan 0.000 0.556 111 P HA 0.012 nan 4.420 nan 0.000 0.264 111 P C 0.822 178.158 177.300 0.060 0.000 1.183 111 P CA 0.661 63.810 63.100 0.081 0.000 0.763 111 P CB 0.622 32.349 31.700 0.046 0.000 0.807 112 G N 1.412 110.194 108.800 -0.030 0.000 2.194 112 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 112 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 112 G C 0.280 175.128 174.900 -0.085 0.000 0.987 112 G CA 0.223 45.173 45.100 -0.250 0.000 0.635 112 G HN 0.831 nan 8.290 nan 0.000 0.520 113 T N -1.329 113.321 114.554 0.159 0.000 2.928 113 T HA 0.748 5.098 4.350 0.000 0.000 0.284 113 T C -0.532 174.279 174.700 0.185 0.000 1.008 113 T CA -0.473 61.783 62.100 0.260 0.000 1.057 113 T CB 2.494 71.621 68.868 0.433 0.000 1.018 113 T HN 1.263 nan 8.240 nan 0.000 0.493 114 L N 2.380 123.657 121.223 0.090 0.000 2.446 114 L HA 0.560 4.900 4.340 0.000 0.000 0.268 114 L C -1.680 175.204 176.870 0.024 0.000 0.975 114 L CA -0.871 54.033 54.840 0.108 0.000 0.848 114 L CB 1.099 43.199 42.059 0.069 0.000 1.225 114 L HN 0.743 nan 8.230 nan 0.000 0.410 115 F N 6.874 126.860 119.950 0.059 0.000 2.499 115 F HA 0.625 5.152 4.527 0.000 0.000 0.353 115 F C -0.331 175.481 175.800 0.020 0.000 1.196 115 F CA -0.242 57.778 58.000 0.033 0.000 1.244 115 F CB 0.663 39.662 39.000 -0.001 0.000 1.577 115 F HN 0.400 nan 8.300 nan 0.000 0.614 116 L N 1.808 123.093 121.223 0.102 0.000 2.611 116 L HA 0.704 5.044 4.340 0.000 0.000 0.260 116 L C -0.768 176.124 176.870 0.038 0.000 0.924 116 L CA -0.628 54.257 54.840 0.074 0.000 0.901 116 L CB 1.314 43.417 42.059 0.073 0.000 1.369 116 L HN 0.283 nan 8.230 nan 0.000 0.415 117 A N 2.661 125.500 122.820 0.030 0.000 2.511 117 A HA 0.552 4.872 4.320 0.000 0.000 0.242 117 A C 1.173 178.764 177.584 0.012 0.000 1.069 117 A CA 0.951 52.996 52.037 0.014 0.000 0.763 117 A CB -0.170 18.833 19.000 0.005 0.000 1.001 117 A HN 2.030 nan 8.150 nan 0.000 0.498 118 G N 0.933 109.737 108.800 0.007 0.000 2.902 118 G HA2 0.263 4.223 3.960 0.000 0.000 0.215 118 G HA3 0.263 4.223 3.960 0.000 0.000 0.215 118 G C 0.411 175.321 174.900 0.017 0.000 0.976 118 G CA 0.194 45.303 45.100 0.016 0.000 0.794 118 G HN 1.736 nan 8.290 nan 0.000 0.557 119 G N -0.413 108.390 108.800 0.006 0.000 2.415 119 G HA2 0.681 4.641 3.960 0.000 0.000 0.327 119 G HA3 0.681 4.641 3.960 0.000 0.000 0.327 119 G C -0.863 174.038 174.900 0.000 0.000 1.182 119 G CA 0.287 45.389 45.100 0.003 0.000 0.924 119 G HN 0.740 nan 8.290 nan 0.000 0.470 120 T N 2.549 117.104 114.554 0.002 0.000 2.993 120 T HA 0.667 5.017 4.350 0.000 0.000 0.312 120 T C -2.910 171.789 174.700 -0.002 0.000 1.115 120 T CA -1.331 60.770 62.100 0.002 0.000 1.027 120 T CB 2.474 71.346 68.868 0.006 0.000 1.116 120 T HN 0.352 nan 8.240 nan 0.000 0.464 121 P HA 0.401 nan 4.420 nan 0.000 0.279 121 P C -0.870 176.424 177.300 -0.010 0.000 1.239 121 P CA -0.364 62.729 63.100 -0.013 0.000 0.789 121 P CB 0.919 32.613 31.700 -0.011 0.000 0.933 122 V N 2.795 122.700 119.914 -0.015 0.000 2.472 122 V HA 0.468 4.588 4.120 0.000 0.000 0.290 122 V C 0.930 177.010 176.094 -0.023 0.000 1.037 122 V CA -0.259 62.031 62.300 -0.016 0.000 0.908 122 V CB 1.252 33.065 31.823 -0.016 0.000 0.985 122 V HN 0.758 nan 8.190 nan 0.000 0.454 123 T N 1.121 115.662 114.554 -0.022 0.000 2.942 123 T HA 0.913 5.263 4.350 0.000 0.000 0.289 123 T C -0.431 174.251 174.700 -0.030 0.000 1.044 123 T CA -0.638 61.446 62.100 -0.027 0.000 1.023 123 T CB 2.143 70.999 68.868 -0.020 0.000 1.123 123 T HN 1.209 nan 8.240 nan 0.000 0.512 124 A N 1.701 124.499 122.820 -0.038 0.000 2.427 124 A HA 0.636 4.956 4.320 0.000 0.000 0.298 124 A C -0.162 177.400 177.584 -0.036 0.000 1.036 124 A CA -1.253 50.762 52.037 -0.037 0.000 0.701 124 A CB 0.736 19.707 19.000 -0.047 0.000 1.250 124 A HN 1.118 nan 8.150 nan 0.000 0.412 125 K N 1.601 121.985 120.400 -0.027 0.000 4.637 125 K HA -0.140 4.180 4.320 0.000 0.000 0.266 125 K C 1.032 177.619 176.600 -0.022 0.000 0.693 125 K CA 1.086 57.360 56.287 -0.021 0.000 0.637 125 K CB -1.823 30.664 32.500 -0.020 0.000 2.120 125 K HN 2.395 nan 8.250 nan 0.000 0.385 126 G N -0.440 108.349 108.800 -0.019 0.000 2.268 126 G HA2 -0.300 3.660 3.960 0.000 0.000 0.240 126 G HA3 -0.300 3.660 3.960 0.000 0.000 0.240 126 G C 0.243 175.132 174.900 -0.019 0.000 1.010 126 G CA 0.046 45.137 45.100 -0.015 0.000 0.618 126 G HN 1.190 nan 8.290 nan 0.000 0.516 127 A N 1.554 124.356 122.820 -0.030 0.000 2.324 127 A HA 0.839 5.159 4.320 0.000 0.000 0.330 127 A C -2.277 175.277 177.584 -0.048 0.000 1.165 127 A CA -1.318 50.695 52.037 -0.039 0.000 0.813 127 A CB 1.555 20.527 19.000 -0.047 0.000 1.197 127 A HN 0.197 nan 8.150 nan 0.000 0.484 128 P HA 0.255 nan 4.420 nan 0.000 0.279 128 P C 0.502 177.759 177.300 -0.071 0.000 1.239 128 P CA 0.020 63.086 63.100 -0.057 0.000 0.789 128 P CB 1.322 32.983 31.700 -0.065 0.000 0.933 129 V N -0.811 119.068 119.914 -0.058 0.000 3.480 129 V HA 0.694 4.814 4.120 0.000 0.000 0.263 129 V C 0.348 176.432 176.094 -0.016 0.000 1.442 129 V CA 0.429 62.697 62.300 -0.053 0.000 1.053 129 V CB -0.091 31.696 31.823 -0.060 0.000 0.846 129 V HN 0.662 nan 8.190 nan 0.000 0.440 130 A N -0.321 122.484 122.820 -0.024 0.000 2.609 130 A HA 0.891 5.211 4.320 0.000 0.000 0.291 130 A C -0.265 177.300 177.584 -0.031 0.000 1.096 130 A CA -0.078 51.948 52.037 -0.018 0.000 0.684 130 A CB 1.157 20.157 19.000 -0.000 0.000 1.282 130 A HN 1.070 nan 8.150 nan 0.000 0.412 131 G N -0.194 108.588 108.800 -0.030 0.000 2.420 131 G HA2 0.604 4.564 3.960 0.000 0.000 0.331 131 G HA3 0.604 4.564 3.960 0.000 0.000 0.331 131 G C -0.928 173.968 174.900 -0.006 0.000 1.168 131 G CA -0.522 44.564 45.100 -0.024 0.000 0.936 131 G HN 0.642 nan 8.290 nan 0.000 0.479 132 I N 1.534 122.103 120.570 -0.001 0.000 2.362 132 I HA 0.451 4.621 4.170 0.000 0.000 0.289 132 I C 0.549 176.674 176.117 0.013 0.000 0.994 132 I CA -0.614 60.690 61.300 0.008 0.000 1.158 132 I CB 2.049 40.058 38.000 0.014 0.000 1.315 132 I HN 0.531 nan 8.210 nan 0.000 0.451 133 G N 5.991 114.798 108.800 0.012 0.000 2.487 133 G HA2 0.600 4.560 3.960 0.000 0.000 0.314 133 G HA3 0.600 4.560 3.960 0.000 0.000 0.314 133 G C -0.975 173.939 174.900 0.024 0.000 1.267 133 G CA -0.312 44.797 45.100 0.014 0.000 0.937 133 G HN 0.323 nan 8.290 nan 0.000 0.481 134 V N 1.350 121.291 119.914 0.045 0.000 2.459 134 V HA 0.805 4.925 4.120 0.000 0.000 0.295 134 V C 0.236 176.371 176.094 0.069 0.000 1.029 134 V CA -0.666 61.677 62.300 0.071 0.000 0.874 134 V CB 1.420 33.321 31.823 0.129 0.000 0.985 134 V HN 1.080 nan 8.190 nan 0.000 0.438 135 A N 3.005 125.867 122.820 0.070 0.000 2.374 135 A HA 0.852 5.172 4.320 0.000 0.000 0.305 135 A C 0.540 178.178 177.584 0.091 0.000 1.053 135 A CA 0.134 52.214 52.037 0.072 0.000 0.726 135 A CB 1.659 20.692 19.000 0.054 0.000 1.229 135 A HN 1.695 nan 8.150 nan 0.000 0.431 136 G N 0.145 109.003 108.800 0.096 0.000 2.559 136 G HA2 0.405 4.365 3.960 0.000 0.000 0.202 136 G HA3 0.405 4.365 3.960 0.000 0.000 0.202 136 G C 0.523 175.485 174.900 0.103 0.000 0.992 136 G CA 0.276 45.431 45.100 0.092 0.000 0.764 136 G HN 1.936 nan 8.290 nan 0.000 0.525 137 A N 0.771 123.667 122.820 0.126 0.000 2.448 137 A HA 0.638 4.958 4.320 0.000 0.000 0.239 137 A C -0.250 177.387 177.584 0.089 0.000 1.080 137 A CA 0.019 52.137 52.037 0.135 0.000 0.779 137 A CB 0.353 19.492 19.000 0.232 0.000 1.026 137 A HN 0.045 nan 8.150 nan 0.000 0.499 138 P HA -0.025 nan 4.420 nan 0.000 0.225 138 P C 0.189 177.510 177.300 0.035 0.000 1.148 138 P CA 1.615 64.746 63.100 0.051 0.000 0.779 138 P CB 0.050 31.777 31.700 0.046 0.000 0.780 139 S N -3.200 112.516 115.700 0.026 0.000 2.570 139 S HA 0.581 5.051 4.470 0.000 0.000 0.286 139 S C 1.364 175.968 174.600 0.008 0.000 1.099 139 S CA -0.306 57.901 58.200 0.012 0.000 0.913 139 S CB 1.425 64.622 63.200 -0.004 0.000 1.085 139 S HN 0.021 nan 8.310 nan 0.000 0.480 140 G N 0.730 109.536 108.800 0.010 0.000 2.462 140 G HA2 -0.146 3.814 3.960 0.000 0.000 0.220 140 G HA3 -0.146 3.814 3.960 0.000 0.000 0.220 140 G C 0.492 175.380 174.900 -0.020 0.000 1.121 140 G CA 1.005 46.109 45.100 0.007 0.000 0.758 140 G HN 0.762 nan 8.290 nan 0.000 0.559 141 D N -0.047 120.333 120.400 -0.033 0.000 2.277 141 D HA 0.037 4.677 4.640 0.000 0.000 0.208 141 D C 2.437 178.666 176.300 -0.119 0.000 0.962 141 D CA 0.137 54.102 54.000 -0.058 0.000 0.865 141 D CB -0.009 40.765 40.800 -0.044 0.000 0.939 141 D HN 0.298 nan 8.370 nan 0.000 0.510 142 L N 0.502 121.641 121.223 -0.140 0.000 2.109 142 L HA -0.099 4.241 4.340 0.000 0.000 0.207 142 L C 1.692 178.318 176.870 -0.407 0.000 1.086 142 L CA 0.856 55.514 54.840 -0.303 0.000 0.760 142 L CB -0.082 41.862 42.059 -0.192 0.000 0.910 142 L HN -0.077 nan 8.230 nan 0.000 0.437 143 D N 0.023 120.347 120.400 -0.127 0.000 2.123 143 D HA -0.235 4.405 4.640 0.000 0.000 0.196 143 D C 2.007 178.292 176.300 -0.025 0.000 0.992 143 D CA 1.272 55.275 54.000 0.004 0.000 0.833 143 D CB 0.064 40.892 40.800 0.047 0.000 0.954 143 D HN 0.335 nan 8.370 nan 0.000 0.455 144 E N 0.145 120.307 120.200 -0.063 0.000 2.216 144 E HA -0.120 4.230 4.350 0.000 0.000 0.192 144 E C 1.983 178.546 176.600 -0.063 0.000 0.988 144 E CA 0.218 56.595 56.400 -0.038 0.000 0.834 144 E CB 0.167 29.848 29.700 -0.032 0.000 0.772 144 E HN 0.236 nan 8.360 nan 0.000 0.479 145 Q N -0.554 119.150 119.800 -0.160 0.000 2.061 145 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 145 Q C 1.497 177.447 176.000 -0.084 0.000 0.984 145 Q CA 1.527 57.219 55.803 -0.184 0.000 0.846 145 Q CB 0.000 28.533 28.738 -0.342 0.000 0.902 145 Q HN 0.366 nan 8.270 nan 0.000 0.421 146 Y N -0.597 119.707 120.300 0.006 0.000 2.263 146 Y HA -0.029 4.521 4.550 0.000 0.000 0.292 146 Y C 2.259 178.163 175.900 0.008 0.000 1.130 146 Y CA 0.667 58.771 58.100 0.006 0.000 1.179 146 Y CB -0.973 37.490 38.460 0.005 0.000 0.998 146 Y HN 0.201 nan 8.280 nan 0.000 0.532 147 A N 0.188 123.096 122.820 0.146 0.000 1.908 147 A HA -0.226 4.094 4.320 0.000 0.000 0.218 147 A C 2.342 179.961 177.584 0.059 0.000 1.181 147 A CA 1.881 53.967 52.037 0.081 0.000 0.627 147 A CB -0.612 18.418 19.000 0.050 0.000 0.818 147 A HN 0.370 nan 8.150 nan 0.000 0.445 148 R N -0.758 119.770 120.500 0.046 0.000 2.092 148 R HA -0.007 4.333 4.340 0.000 0.000 0.231 148 R C 2.401 178.735 176.300 0.056 0.000 1.119 148 R CA 1.159 57.281 56.100 0.037 0.000 0.970 148 R CB -0.373 29.938 30.300 0.018 0.000 0.864 148 R HN 0.505 nan 8.270 nan 0.000 0.440 149 A N 0.018 122.887 122.820 0.082 0.000 1.933 149 A HA -0.087 4.233 4.320 0.000 0.000 0.218 149 A C 2.270 179.900 177.584 0.077 0.000 1.175 149 A CA 1.754 53.848 52.037 0.094 0.000 0.628 149 A CB -1.107 17.978 19.000 0.143 0.000 0.814 149 A HN 0.507 nan 8.150 nan 0.000 0.444 150 G N -0.523 108.321 108.800 0.073 0.000 2.418 150 G HA2 0.013 3.973 3.960 0.000 0.000 0.217 150 G HA3 0.013 3.973 3.960 0.000 0.000 0.217 150 G C 1.664 176.583 174.900 0.031 0.000 1.158 150 G CA 1.276 46.405 45.100 0.047 0.000 0.771 150 G HN 0.834 nan 8.290 nan 0.000 0.545 151 A N 0.664 123.503 122.820 0.031 0.000 2.119 151 A HA 0.475 4.795 4.320 0.000 0.000 0.217 151 A C 2.548 180.145 177.584 0.021 0.000 1.153 151 A CA 1.675 53.721 52.037 0.016 0.000 0.692 151 A CB -0.323 18.687 19.000 0.016 0.000 0.799 151 A HN 0.687 nan 8.150 nan 0.000 0.458 152 A N -0.128 122.727 122.820 0.057 0.000 2.169 152 A HA 0.202 4.522 4.320 0.000 0.000 0.212 152 A C 1.833 179.527 177.584 0.183 0.000 1.153 152 A CA 1.177 53.287 52.037 0.121 0.000 0.756 152 A CB -0.643 18.423 19.000 0.111 0.000 0.813 152 A HN 1.053 nan 8.150 nan 0.000 0.471 153 V N -2.850 117.100 119.914 0.061 0.000 3.623 153 V HA 0.368 4.488 4.120 0.000 0.000 0.271 153 V C 0.481 176.427 176.094 -0.247 0.000 1.248 153 V CA 0.067 62.374 62.300 0.012 0.000 1.156 153 V CB -1.087 30.753 31.823 0.029 0.000 0.870 153 V HN 0.281 nan 8.190 nan 0.000 0.453 154 L N 0.755 121.812 121.223 -0.276 0.000 2.332 154 L HA 0.878 5.218 4.340 0.000 0.000 0.269 154 L C 1.292 177.894 176.870 -0.447 0.000 1.016 154 L CA 0.076 54.729 54.840 -0.312 0.000 0.809 154 L CB 0.982 42.960 42.059 -0.135 0.000 1.280 154 L HN 0.409 nan 8.230 nan 0.000 0.447 155 G N -0.185 108.442 108.800 -0.288 0.000 2.574 155 G HA2 -0.260 3.700 3.960 0.000 0.000 0.282 155 G HA3 -0.260 3.700 3.960 0.000 0.000 0.282 155 G C -0.462 174.210 174.900 -0.381 0.000 1.257 155 G CA 0.165 45.101 45.100 -0.274 0.000 0.956 155 G HN 0.745 nan 8.290 nan 0.000 0.560 156 H N 0.000 119.072 119.070 0.003 0.000 2.539 156 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 156 H CA 0.000 56.050 56.048 0.003 0.000 1.023 156 H CB 0.000 29.764 29.762 0.003 0.000 1.292 156 H HN 0.000 nan 8.280 nan 0.000 0.496