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 1bl3_1_B DATA FIRST_RESID 57 DATA SEQUENCE SPGIWQLDCT HLEGKVILVA VHVASGYIEA EVIPAETGQE TAYFLLKLAG DATA SEQUENCE RWPVKTVHTD NGSNFTSTTV KAACWWAGIK QEFXXXXXXX XXXVIESMNK DATA SEQUENCE ELKKIIGQVR DQAEHLKTAV QMAVFIHNHK RKGGIGGYSA GERIVDIIAT DATA SEQUENCE DIQ 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 57 S HA 0.000 nan 4.470 nan 0.000 0.327 57 S C 0.000 174.562 174.600 -0.064 0.000 1.055 57 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 57 S CB 0.000 63.205 63.200 0.009 0.000 0.593 58 P HA 0.205 nan 4.420 nan 0.000 0.237 58 P C 1.017 178.456 177.300 0.232 0.000 1.178 58 P CA 0.689 63.836 63.100 0.078 0.000 0.766 58 P CB -0.308 31.452 31.700 0.100 0.000 0.876 59 G N -0.340 108.562 108.800 0.170 0.000 3.088 59 G HA2 0.193 4.154 3.960 0.001 0.000 0.217 59 G HA3 0.193 4.154 3.960 0.001 0.000 0.217 59 G C 0.554 175.656 174.900 0.337 0.000 1.159 59 G CA -0.184 45.081 45.100 0.276 0.000 0.760 59 G HN 0.201 nan 8.290 nan 0.000 0.550 60 I N 0.451 121.121 120.570 0.167 0.000 2.396 60 I HA 0.421 4.592 4.170 0.001 0.000 0.292 60 I C -0.797 175.387 176.117 0.112 0.000 0.999 60 I CA -0.603 60.804 61.300 0.177 0.000 1.310 60 I CB 1.207 39.249 38.000 0.071 0.000 1.404 60 I HN 0.005 nan 8.210 nan 0.000 0.496 61 W N 4.068 125.418 121.300 0.084 0.000 3.032 61 W HA 0.454 5.114 4.660 -0.000 0.000 0.335 61 W C -0.665 175.891 176.519 0.062 0.000 1.154 61 W CA -0.415 56.975 57.345 0.074 0.000 1.204 61 W CB 1.343 30.873 29.460 0.116 0.000 1.416 61 W HN 0.302 nan 8.180 nan 0.000 0.521 62 Q N 2.063 122.011 119.800 0.247 0.000 2.312 62 Q HA 0.708 5.049 4.340 0.001 0.000 0.263 62 Q C -1.300 174.760 176.000 0.100 0.000 0.995 62 Q CA -1.129 54.738 55.803 0.106 0.000 0.853 62 Q CB 2.469 31.209 28.738 0.004 0.000 1.300 62 Q HN 0.302 nan 8.270 nan 0.000 0.448 63 L N 1.686 122.877 121.223 -0.054 0.000 2.370 63 L HA 0.595 4.935 4.340 0.001 0.000 0.266 63 L C -1.067 175.659 176.870 -0.240 0.000 1.002 63 L CA -0.229 54.560 54.840 -0.085 0.000 0.818 63 L CB 2.312 44.322 42.059 -0.082 0.000 1.325 63 L HN 0.647 nan 8.230 nan 0.000 0.418 64 D N -0.050 120.357 120.400 0.011 0.000 2.742 64 D HA 0.399 5.040 4.640 0.001 0.000 0.262 64 D C -1.752 174.658 176.300 0.184 0.000 1.240 64 D CA -0.259 53.833 54.000 0.153 0.000 0.752 64 D CB 1.450 42.265 40.800 0.025 0.000 1.290 64 D HN 0.505 nan 8.370 nan 0.000 0.420 65 C N 1.003 120.409 119.300 0.176 0.000 2.376 65 C HA 0.895 5.356 4.460 0.001 0.000 0.335 65 C C 0.229 175.129 174.990 -0.151 0.000 1.229 65 C CA -0.231 58.749 59.018 -0.063 0.000 1.867 65 C CB 1.117 28.776 27.740 -0.134 0.000 2.319 65 C HN 0.530 nan 8.230 nan 0.000 0.515 66 T N 1.525 115.895 114.554 -0.306 0.000 2.907 66 T HA 0.570 4.921 4.350 0.001 0.000 0.290 66 T C -1.281 173.095 174.700 -0.541 0.000 1.066 66 T CA -0.362 61.592 62.100 -0.244 0.000 1.012 66 T CB 0.935 69.759 68.868 -0.073 0.000 1.184 66 T HN 0.769 nan 8.240 nan 0.000 0.522 67 H N 1.206 120.278 119.070 0.005 0.000 2.768 67 H HA 0.739 5.296 4.556 0.002 0.000 0.371 67 H C -1.366 173.966 175.328 0.007 0.000 1.151 67 H CA -0.741 55.309 56.048 0.003 0.000 1.165 67 H CB 2.234 31.997 29.762 0.001 0.000 1.722 67 H HN 0.268 nan 8.280 nan 0.000 0.543 68 L N 1.172 122.462 121.223 0.111 0.000 2.513 68 L HA 0.124 4.465 4.340 0.001 0.000 0.261 68 L C 0.042 176.949 176.870 0.062 0.000 0.945 68 L CA -0.116 54.766 54.840 0.070 0.000 0.848 68 L CB 1.706 43.791 42.059 0.044 0.000 1.334 68 L HN 0.827 nan 8.230 nan 0.000 0.407 69 E N 2.841 123.071 120.200 0.050 0.000 2.494 69 E HA -0.270 4.081 4.350 0.001 0.000 0.249 69 E C 0.952 177.579 176.600 0.045 0.000 1.184 69 E CA 0.748 57.174 56.400 0.042 0.000 0.727 69 E CB -1.478 28.247 29.700 0.041 0.000 1.281 69 E HN 1.209 nan 8.360 nan 0.000 0.405 70 G N 0.124 108.956 108.800 0.054 0.000 2.179 70 G HA2 -0.372 3.589 3.960 0.001 0.000 0.257 70 G HA3 -0.372 3.589 3.960 0.001 0.000 0.257 70 G C 0.062 175.003 174.900 0.068 0.000 1.010 70 G CA 1.016 46.148 45.100 0.053 0.000 0.736 70 G HN 0.286 nan 8.290 nan 0.000 0.513 71 K N -0.631 119.815 120.400 0.078 0.000 2.259 71 K HA 0.638 4.959 4.320 0.001 0.000 0.249 71 K C 0.166 176.798 176.600 0.052 0.000 0.942 71 K CA -0.896 55.426 56.287 0.059 0.000 0.816 71 K CB 2.491 35.013 32.500 0.038 0.000 1.155 71 K HN 0.051 nan 8.250 nan 0.000 0.428 72 V N 3.766 123.684 119.914 0.006 0.000 2.465 72 V HA 0.388 4.509 4.120 0.001 0.000 0.279 72 V C -0.040 175.972 176.094 -0.136 0.000 1.045 72 V CA -0.626 61.602 62.300 -0.119 0.000 0.938 72 V CB 0.755 32.522 31.823 -0.094 0.000 0.986 72 V HN 0.591 nan 8.190 nan 0.000 0.467 73 I N 5.424 125.868 120.570 -0.210 0.000 2.382 73 I HA 0.331 4.502 4.170 0.001 0.000 0.286 73 I C -0.704 175.307 176.117 -0.177 0.000 1.002 73 I CA -0.695 60.524 61.300 -0.135 0.000 1.135 73 I CB 1.799 39.748 38.000 -0.085 0.000 1.288 73 I HN 0.420 nan 8.210 nan 0.000 0.448 74 L N 9.045 130.150 121.223 -0.196 0.000 2.281 74 L HA 0.493 4.834 4.340 0.001 0.000 0.285 74 L C -0.489 176.210 176.870 -0.286 0.000 1.074 74 L CA -0.025 54.618 54.840 -0.329 0.000 0.817 74 L CB 1.129 42.815 42.059 -0.622 0.000 1.168 74 L HN 0.287 nan 8.230 nan 0.000 0.434 75 V N 4.502 124.321 119.914 -0.158 0.000 2.628 75 V HA 0.886 5.007 4.120 0.001 0.000 0.306 75 V C -0.015 176.117 176.094 0.063 0.000 1.045 75 V CA -0.554 61.734 62.300 -0.020 0.000 0.905 75 V CB 1.375 33.191 31.823 -0.012 0.000 0.997 75 V HN 0.951 nan 8.190 nan 0.000 0.436 76 A N 3.859 126.829 122.820 0.251 0.000 2.335 76 A HA 0.854 5.175 4.320 0.001 0.000 0.304 76 A C -1.046 176.804 177.584 0.443 0.000 1.118 76 A CA -0.515 51.772 52.037 0.417 0.000 0.757 76 A CB 1.608 20.992 19.000 0.640 0.000 1.188 76 A HN 0.677 nan 8.150 nan 0.000 0.460 77 V N 3.357 123.473 119.914 0.337 0.000 2.495 77 V HA 0.286 4.407 4.120 0.001 0.000 0.298 77 V C 0.167 176.199 176.094 -0.104 0.000 1.031 77 V CA -0.573 61.795 62.300 0.113 0.000 0.871 77 V CB 1.609 33.426 31.823 -0.009 0.000 0.988 77 V HN 0.945 nan 8.190 nan 0.000 0.432 78 H N 4.377 123.044 119.070 -0.671 0.000 3.067 78 H HA 0.183 4.741 4.556 0.003 0.000 0.265 78 H C 0.879 175.854 175.328 -0.588 0.000 1.234 78 H CA -0.290 54.991 56.048 -1.279 0.000 1.452 78 H CB 1.319 30.168 29.762 -1.523 0.000 1.527 78 H HN 0.559 nan 8.280 nan 0.000 0.486 79 V N 5.307 124.849 119.914 -0.620 0.000 2.250 79 V HA -0.413 3.708 4.120 0.001 0.000 0.253 79 V C 2.733 178.557 176.094 -0.451 0.000 1.065 79 V CA 2.366 64.411 62.300 -0.424 0.000 1.039 79 V CB -1.187 30.435 31.823 -0.335 0.000 0.647 79 V HN 0.872 nan 8.190 nan 0.000 0.446 80 A N 0.181 122.591 122.820 -0.682 0.000 1.948 80 A HA -0.245 4.076 4.320 0.001 0.000 0.220 80 A C 2.410 179.826 177.584 -0.281 0.000 1.177 80 A CA 2.971 54.723 52.037 -0.475 0.000 0.636 80 A CB -0.554 18.133 19.000 -0.523 0.000 0.815 80 A HN 0.788 nan 8.150 nan 0.000 0.449 81 S N -4.041 111.528 115.700 -0.219 0.000 2.539 81 S HA 0.442 4.913 4.470 0.001 0.000 0.226 81 S C 1.487 176.066 174.600 -0.034 0.000 1.054 81 S CA 1.067 59.234 58.200 -0.054 0.000 0.910 81 S CB 0.386 63.608 63.200 0.037 0.000 0.818 81 S HN 1.929 nan 8.310 nan 0.000 0.490 82 G N 0.517 109.291 108.800 -0.043 0.000 2.213 82 G HA2 -0.287 3.673 3.960 0.001 0.000 0.236 82 G HA3 -0.287 3.673 3.960 0.001 0.000 0.236 82 G C -0.041 174.952 174.900 0.154 0.000 0.991 82 G CA 0.029 45.150 45.100 0.034 0.000 0.629 82 G HN 0.744 nan 8.290 nan 0.000 0.517 83 Y N 2.477 122.746 120.300 -0.051 0.000 2.683 83 Y HA 0.468 5.019 4.550 0.001 0.000 0.340 83 Y C 0.726 176.611 175.900 -0.025 0.000 1.245 83 Y CA 0.520 58.594 58.100 -0.044 0.000 1.485 83 Y CB 0.281 38.593 38.460 -0.248 0.000 1.328 83 Y HN 0.731 nan 8.280 nan 0.000 0.603 84 I N 1.671 121.897 120.570 -0.573 0.000 3.095 84 I HA 0.658 4.829 4.170 0.001 0.000 0.310 84 I C -1.728 174.188 176.117 -0.335 0.000 1.196 84 I CA -1.068 60.066 61.300 -0.276 0.000 0.985 84 I CB 2.771 40.629 38.000 -0.236 0.000 1.250 84 I HN 0.590 nan 8.210 nan 0.000 0.446 85 E N 2.364 122.620 120.200 0.093 0.000 2.292 85 E HA 0.761 5.111 4.350 0.001 0.000 0.272 85 E C -1.374 175.400 176.600 0.290 0.000 0.881 85 E CA -1.111 55.404 56.400 0.191 0.000 0.754 85 E CB 2.527 32.414 29.700 0.312 0.000 1.201 85 E HN 0.909 nan 8.360 nan 0.000 0.425 86 A N 2.478 125.447 122.820 0.247 0.000 2.587 86 A HA 0.751 5.071 4.320 0.001 0.000 0.293 86 A C -1.338 176.394 177.584 0.247 0.000 1.087 86 A CA -0.583 51.591 52.037 0.228 0.000 0.692 86 A CB 2.318 21.367 19.000 0.082 0.000 1.291 86 A HN 0.649 nan 8.150 nan 0.000 0.407 87 E N 0.539 120.860 120.200 0.201 0.000 2.422 87 E HA 0.442 4.793 4.350 0.001 0.000 0.289 87 E C -1.830 174.824 176.600 0.090 0.000 0.985 87 E CA -0.615 55.892 56.400 0.179 0.000 0.812 87 E CB 1.856 31.736 29.700 0.300 0.000 1.226 87 E HN 0.555 nan 8.360 nan 0.000 0.419 88 V N 5.260 125.215 119.914 0.067 0.000 2.521 88 V HA 0.234 4.355 4.120 0.001 0.000 0.286 88 V C 0.491 176.608 176.094 0.039 0.000 1.034 88 V CA 0.115 62.433 62.300 0.030 0.000 1.045 88 V CB 0.152 31.994 31.823 0.031 0.000 0.974 88 V HN 0.475 nan 8.190 nan 0.000 0.480 89 I N 4.199 124.774 120.570 0.007 0.000 2.562 89 I HA 0.539 4.710 4.170 0.001 0.000 0.301 89 I C -1.423 174.692 176.117 -0.003 0.000 1.003 89 I CA -2.332 58.977 61.300 0.016 0.000 1.127 89 I CB 1.909 39.905 38.000 -0.005 0.000 1.304 89 I HN 0.337 nan 8.210 nan 0.000 0.446 90 P HA -0.043 nan 4.420 nan 0.000 0.218 90 P C 0.315 177.605 177.300 -0.017 0.000 1.148 90 P CA 1.180 64.273 63.100 -0.012 0.000 0.822 90 P CB 0.224 31.912 31.700 -0.020 0.000 0.784 91 A N -0.663 122.141 122.820 -0.026 0.000 2.572 91 A HA 0.386 4.707 4.320 0.001 0.000 0.295 91 A C -0.770 176.780 177.584 -0.057 0.000 1.072 91 A CA -0.587 51.430 52.037 -0.033 0.000 0.691 91 A CB 0.927 19.906 19.000 -0.035 0.000 1.291 91 A HN -0.100 nan 8.150 nan 0.000 0.404 92 E N 1.457 121.622 120.200 -0.058 0.000 2.148 92 E HA 0.320 4.670 4.350 0.001 0.000 0.308 92 E C 0.141 176.667 176.600 -0.123 0.000 1.278 92 E CA 0.214 56.552 56.400 -0.104 0.000 1.368 92 E CB -0.138 29.529 29.700 -0.055 0.000 1.229 92 E HN 0.704 nan 8.360 nan 0.000 0.494 93 T N -2.733 111.748 114.554 -0.122 0.000 2.916 93 T HA 0.467 4.818 4.350 0.001 0.000 0.292 93 T C 1.222 175.854 174.700 -0.113 0.000 1.064 93 T CA -0.491 61.546 62.100 -0.105 0.000 1.011 93 T CB 1.615 70.444 68.868 -0.066 0.000 1.152 93 T HN 0.081 nan 8.240 nan 0.000 0.510 94 G N 0.080 108.830 108.800 -0.084 0.000 2.422 94 G HA2 -0.177 3.784 3.960 0.001 0.000 0.218 94 G HA3 -0.177 3.784 3.960 0.001 0.000 0.218 94 G C 1.364 176.251 174.900 -0.020 0.000 1.140 94 G CA 1.052 46.119 45.100 -0.055 0.000 0.775 94 G HN 0.963 nan 8.290 nan 0.000 0.545 95 Q N -0.103 119.682 119.800 -0.025 0.000 2.050 95 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 95 Q C 1.987 178.000 176.000 0.022 0.000 0.980 95 Q CA 1.489 57.284 55.803 -0.012 0.000 0.840 95 Q CB -0.318 28.396 28.738 -0.040 0.000 0.898 95 Q HN 0.291 nan 8.270 nan 0.000 0.424 96 E N 0.777 120.982 120.200 0.008 0.000 2.072 96 E HA -0.068 4.282 4.350 0.001 0.000 0.190 96 E C 2.178 178.849 176.600 0.117 0.000 0.982 96 E CA 1.668 58.105 56.400 0.060 0.000 0.803 96 E CB -0.335 29.367 29.700 0.005 0.000 0.755 96 E HN 0.474 nan 8.360 nan 0.000 0.453 97 T N 1.466 116.033 114.554 0.021 0.000 2.746 97 T HA -0.100 4.251 4.350 0.001 0.000 0.267 97 T C 1.977 176.768 174.700 0.153 0.000 1.039 97 T CA 1.496 63.610 62.100 0.023 0.000 1.142 97 T CB -0.219 68.583 68.868 -0.110 0.000 0.866 97 T HN 0.249 nan 8.240 nan 0.000 0.444 98 A N 0.686 123.579 122.820 0.122 0.000 1.877 98 A HA -0.104 4.217 4.320 0.001 0.000 0.216 98 A C 2.123 179.810 177.584 0.172 0.000 1.186 98 A CA 1.544 53.658 52.037 0.129 0.000 0.620 98 A CB -1.077 17.970 19.000 0.079 0.000 0.822 98 A HN 0.551 nan 8.150 nan 0.000 0.443 99 Y N -0.675 119.656 120.300 0.051 0.000 2.181 99 Y HA -0.216 4.335 4.550 0.002 0.000 0.288 99 Y C 1.988 177.935 175.900 0.078 0.000 1.146 99 Y CA 1.810 59.931 58.100 0.034 0.000 1.164 99 Y CB -0.603 37.871 38.460 0.023 0.000 0.982 99 Y HN 0.366 nan 8.280 nan 0.000 0.515 100 F N -0.296 119.662 119.950 0.013 0.000 2.102 100 F HA -0.188 4.341 4.527 0.003 0.000 0.298 100 F C 2.043 177.790 175.800 -0.088 0.000 1.105 100 F CA 1.486 59.446 58.000 -0.066 0.000 1.239 100 F CB -0.847 38.167 39.000 0.024 0.000 0.991 100 F HN 0.132 nan 8.300 nan 0.000 0.474 101 L N 0.496 121.902 121.223 0.305 0.000 2.046 101 L HA -0.175 4.166 4.340 0.001 0.000 0.208 101 L C 2.219 179.071 176.870 -0.030 0.000 1.077 101 L CA 1.674 56.607 54.840 0.155 0.000 0.747 101 L CB -1.105 41.062 42.059 0.180 0.000 0.896 101 L HN 0.286 nan 8.230 nan 0.000 0.432 102 L N -1.071 120.125 121.223 -0.045 0.000 2.131 102 L HA -0.236 4.105 4.340 0.001 0.000 0.210 102 L C 2.548 179.317 176.870 -0.168 0.000 1.092 102 L CA 1.235 56.028 54.840 -0.079 0.000 0.759 102 L CB -0.358 41.641 42.059 -0.101 0.000 0.903 102 L HN 0.288 nan 8.230 nan 0.000 0.435 103 K N -0.445 119.772 120.400 -0.304 0.000 2.031 103 K HA -0.186 4.135 4.320 0.001 0.000 0.205 103 K C 2.009 178.426 176.600 -0.305 0.000 1.049 103 K CA 1.021 57.102 56.287 -0.344 0.000 0.939 103 K CB -0.276 31.941 32.500 -0.471 0.000 0.717 103 K HN 0.093 nan 8.250 nan 0.000 0.438 104 L N 1.465 122.463 121.223 -0.374 0.000 2.012 104 L HA -0.176 4.165 4.340 0.001 0.000 0.210 104 L C 2.263 178.996 176.870 -0.227 0.000 1.073 104 L CA 1.929 56.567 54.840 -0.337 0.000 0.748 104 L CB -0.623 41.172 42.059 -0.440 0.000 0.891 104 L HN 0.141 nan 8.230 nan 0.000 0.431 105 A N -0.774 121.942 122.820 -0.172 0.000 2.070 105 A HA -0.076 4.245 4.320 0.001 0.000 0.220 105 A C 2.227 179.781 177.584 -0.048 0.000 1.159 105 A CA 1.412 53.400 52.037 -0.082 0.000 0.656 105 A CB -1.423 17.577 19.000 0.001 0.000 0.800 105 A HN 0.569 nan 8.150 nan 0.000 0.453 106 G N -0.260 108.492 108.800 -0.081 0.000 2.572 106 G HA2 -0.058 3.902 3.960 0.001 0.000 0.216 106 G HA3 -0.058 3.902 3.960 0.001 0.000 0.216 106 G C 1.600 176.409 174.900 -0.153 0.000 1.133 106 G CA 0.781 45.836 45.100 -0.075 0.000 0.791 106 G HN 0.731 nan 8.290 nan 0.000 0.538 107 R N -1.810 118.543 120.500 -0.244 0.000 2.221 107 R HA 0.232 4.572 4.340 0.001 0.000 0.195 107 R C 0.147 176.082 176.300 -0.607 0.000 0.956 107 R CA -0.352 55.468 56.100 -0.466 0.000 1.064 107 R CB 0.152 30.085 30.300 -0.611 0.000 1.049 107 R HN 0.315 nan 8.270 nan 0.000 0.534 108 W N 1.822 123.067 121.300 -0.091 0.000 2.799 108 W HA 0.483 5.145 4.660 0.004 0.000 0.349 108 W C -2.336 174.174 176.519 -0.015 0.000 1.100 108 W CA -2.856 54.470 57.345 -0.032 0.000 1.174 108 W CB 1.314 30.810 29.460 0.061 0.000 1.427 108 W HN -0.163 nan 8.180 nan 0.000 0.547 109 P HA 0.136 nan 4.420 nan 0.000 0.262 109 P C -0.644 176.802 177.300 0.243 0.000 1.620 109 P CA 0.052 63.269 63.100 0.196 0.000 1.089 109 P CB 0.277 32.075 31.700 0.163 0.000 1.601 110 V N 5.280 125.287 119.914 0.155 0.000 2.461 110 V HA 0.160 4.281 4.120 0.001 0.000 0.275 110 V C 1.300 177.471 176.094 0.127 0.000 1.047 110 V CA 0.181 62.561 62.300 0.133 0.000 0.955 110 V CB 1.343 33.106 31.823 -0.099 0.000 0.988 110 V HN 0.349 nan 8.190 nan 0.000 0.471 111 K N 1.876 122.377 120.400 0.170 0.000 2.403 111 K HA 0.265 4.586 4.320 0.001 0.000 0.199 111 K C 0.452 177.103 176.600 0.086 0.000 1.199 111 K CA 0.514 56.868 56.287 0.112 0.000 0.924 111 K CB 0.807 33.372 32.500 0.109 0.000 1.137 111 K HN 0.632 nan 8.250 nan 0.000 0.510 112 T N 1.117 115.738 114.554 0.111 0.000 2.916 112 T HA 0.476 4.826 4.350 0.001 0.000 0.298 112 T C -1.166 173.555 174.700 0.036 0.000 1.031 112 T CA -0.503 61.610 62.100 0.021 0.000 0.993 112 T CB 2.675 71.541 68.868 -0.004 0.000 1.045 112 T HN -0.299 nan 8.240 nan 0.000 0.454 113 V N 4.327 124.174 119.914 -0.110 0.000 2.444 113 V HA 0.394 4.515 4.120 0.001 0.000 0.294 113 V C -0.673 175.237 176.094 -0.306 0.000 1.022 113 V CA -0.829 61.422 62.300 -0.083 0.000 0.850 113 V CB 1.458 33.240 31.823 -0.067 0.000 0.992 113 V HN 0.859 nan 8.190 nan 0.000 0.426 114 H N 3.461 122.446 119.070 -0.141 0.000 2.541 114 H HA 0.580 5.137 4.556 0.001 0.000 0.316 114 H C 0.077 175.201 175.328 -0.340 0.000 1.043 114 H CA -0.157 55.755 56.048 -0.227 0.000 1.232 114 H CB 1.996 31.676 29.762 -0.137 0.000 1.406 114 H HN 0.753 nan 8.280 nan 0.000 0.469 115 T N -0.124 114.176 114.554 -0.423 0.000 2.887 115 T HA 0.277 4.628 4.350 0.001 0.000 0.292 115 T C -0.007 174.491 174.700 -0.337 0.000 1.087 115 T CA -1.139 60.592 62.100 -0.614 0.000 1.009 115 T CB 2.042 70.201 68.868 -1.183 0.000 1.203 115 T HN 0.479 nan 8.240 nan 0.000 0.518 116 D N 0.543 120.807 120.400 -0.227 0.000 2.398 116 D HA 0.209 4.849 4.640 0.001 0.000 0.264 116 D C 0.396 176.844 176.300 0.245 0.000 1.263 116 D CA -0.728 53.299 54.000 0.044 0.000 1.037 116 D CB 0.004 40.856 40.800 0.087 0.000 1.101 116 D HN 0.430 nan 8.370 nan 0.000 0.551 117 N N -1.119 117.745 118.700 0.273 0.000 2.375 117 N HA 0.212 4.953 4.740 0.001 0.000 0.220 117 N C 0.305 175.982 175.510 0.278 0.000 1.170 117 N CA 0.055 53.291 53.050 0.311 0.000 0.833 117 N CB -0.140 38.439 38.487 0.152 0.000 1.069 117 N HN 0.548 nan 8.380 nan 0.000 0.479 118 G N 0.171 109.202 108.800 0.385 0.000 2.321 118 G HA2 -0.045 3.916 3.960 0.001 0.000 0.237 118 G HA3 -0.045 3.916 3.960 0.001 0.000 0.237 118 G C 1.171 176.192 174.900 0.203 0.000 1.282 118 G CA 0.141 45.431 45.100 0.317 0.000 0.886 118 G HN 0.251 nan 8.290 nan 0.000 0.528 119 S N 2.055 117.801 115.700 0.077 0.000 2.392 119 S HA -0.261 4.210 4.470 0.001 0.000 0.232 119 S C 2.158 176.752 174.600 -0.009 0.000 1.041 119 S CA 2.009 60.224 58.200 0.026 0.000 1.026 119 S CB -0.378 62.820 63.200 -0.004 0.000 0.845 119 S HN 0.827 nan 8.310 nan 0.000 0.465 120 N N 0.263 118.897 118.700 -0.110 0.000 2.354 120 N HA -0.062 4.679 4.740 0.001 0.000 0.179 120 N C 1.345 176.780 175.510 -0.125 0.000 1.021 120 N CA 1.032 53.965 53.050 -0.195 0.000 0.887 120 N CB -0.847 37.410 38.487 -0.384 0.000 0.974 120 N HN 0.510 nan 8.380 nan 0.000 0.437 121 F N 1.901 121.903 119.950 0.087 0.000 2.367 121 F HA 0.054 4.582 4.527 0.001 0.000 0.298 121 F C 2.374 178.358 175.800 0.307 0.000 1.094 121 F CA 1.195 59.281 58.000 0.144 0.000 1.409 121 F CB -0.671 38.411 39.000 0.136 0.000 1.064 121 F HN 0.178 nan 8.300 nan 0.000 0.528 122 T N -2.623 112.174 114.554 0.405 0.000 3.163 122 T HA 0.143 4.494 4.350 0.001 0.000 0.252 122 T C 0.703 175.437 174.700 0.057 0.000 1.056 122 T CA 0.015 62.233 62.100 0.197 0.000 0.947 122 T CB -0.907 67.922 68.868 -0.065 0.000 1.016 122 T HN 0.100 nan 8.240 nan 0.000 0.554 123 S N 1.360 117.100 115.700 0.068 0.000 2.576 123 S HA 0.190 4.661 4.470 0.001 0.000 0.276 123 S C 1.586 176.165 174.600 -0.036 0.000 1.339 123 S CA 0.038 58.238 58.200 0.000 0.000 1.039 123 S CB 1.087 64.282 63.200 -0.008 0.000 0.902 123 S HN 0.486 nan 8.310 nan 0.000 0.516 124 T N -1.169 113.344 114.554 -0.068 0.000 2.915 124 T HA -0.123 4.228 4.350 0.001 0.000 0.269 124 T C 1.762 176.388 174.700 -0.122 0.000 1.071 124 T CA 1.545 63.569 62.100 -0.127 0.000 1.132 124 T CB -1.026 67.784 68.868 -0.098 0.000 0.878 124 T HN 0.748 nan 8.240 nan 0.000 0.479 125 T N 0.738 115.255 114.554 -0.062 0.000 2.821 125 T HA -0.026 4.324 4.350 0.001 0.000 0.267 125 T C 1.905 176.588 174.700 -0.028 0.000 1.046 125 T CA 1.084 63.160 62.100 -0.039 0.000 1.139 125 T CB -0.603 68.252 68.868 -0.021 0.000 0.871 125 T HN 0.274 nan 8.240 nan 0.000 0.454 126 V N 1.344 121.250 119.914 -0.013 0.000 2.453 126 V HA -0.004 4.117 4.120 0.001 0.000 0.247 126 V C 2.595 178.675 176.094 -0.024 0.000 1.048 126 V CA 1.816 64.132 62.300 0.026 0.000 1.049 126 V CB -0.516 31.360 31.823 0.090 0.000 0.672 126 V HN 0.505 nan 8.190 nan 0.000 0.457 127 K N 0.670 121.000 120.400 -0.117 0.000 2.057 127 K HA -0.185 4.135 4.320 0.001 0.000 0.207 127 K C 2.146 178.461 176.600 -0.475 0.000 1.049 127 K CA 1.661 57.755 56.287 -0.322 0.000 0.931 127 K CB -0.286 31.937 32.500 -0.462 0.000 0.714 127 K HN 0.413 nan 8.250 nan 0.000 0.440 128 A N 1.071 123.702 122.820 -0.315 0.000 1.933 128 A HA -0.076 4.245 4.320 0.001 0.000 0.218 128 A C 2.323 179.990 177.584 0.138 0.000 1.175 128 A CA 1.765 53.759 52.037 -0.072 0.000 0.628 128 A CB -0.717 18.293 19.000 0.016 0.000 0.814 128 A HN 0.499 nan 8.150 nan 0.000 0.444 129 A N -0.855 122.014 122.820 0.083 0.000 1.877 129 A HA -0.191 4.130 4.320 0.001 0.000 0.216 129 A C 2.320 180.042 177.584 0.230 0.000 1.186 129 A CA 1.724 53.852 52.037 0.153 0.000 0.620 129 A CB -1.334 17.721 19.000 0.092 0.000 0.822 129 A HN 0.597 nan 8.150 nan 0.000 0.443 130 C N -2.594 116.789 119.300 0.138 0.000 2.429 130 C HA -0.145 4.316 4.460 0.001 0.000 0.277 130 C C 2.419 177.575 174.990 0.277 0.000 1.262 130 C CA 0.443 59.553 59.018 0.154 0.000 1.733 130 C CB -1.569 26.214 27.740 0.072 0.000 2.010 130 C HN 0.800 nan 8.230 nan 0.000 0.483 131 W N -0.356 121.028 121.300 0.139 0.000 2.355 131 W HA -0.106 4.554 4.660 0.001 0.000 0.309 131 W C 2.469 179.065 176.519 0.129 0.000 1.206 131 W CA 0.733 58.147 57.345 0.114 0.000 1.284 131 W CB -1.504 28.027 29.460 0.119 0.000 1.145 131 W HN 0.543 nan 8.180 nan 0.000 0.502 132 W N 0.550 122.014 121.300 0.274 0.000 2.358 132 W HA -0.103 4.557 4.660 -0.000 0.000 0.303 132 W C 2.313 178.893 176.519 0.101 0.000 1.208 132 W CA 3.171 60.609 57.345 0.155 0.000 1.274 132 W CB -0.492 29.041 29.460 0.121 0.000 1.138 132 W HN -0.154 nan 8.180 nan 0.000 0.515 133 A N -0.179 122.856 122.820 0.358 0.000 2.208 133 A HA 0.352 4.673 4.320 0.001 0.000 0.209 133 A C 1.527 179.137 177.584 0.043 0.000 1.161 133 A CA 0.879 53.025 52.037 0.182 0.000 0.782 133 A CB -1.108 18.058 19.000 0.277 0.000 0.816 133 A HN 0.834 nan 8.150 nan 0.000 0.477 134 G N -0.389 108.451 108.800 0.067 0.000 2.289 134 G HA2 -0.206 3.754 3.960 0.001 0.000 0.280 134 G HA3 -0.206 3.754 3.960 0.001 0.000 0.280 134 G C -0.180 174.763 174.900 0.072 0.000 1.089 134 G CA 0.396 45.524 45.100 0.048 0.000 0.939 134 G HN 0.473 nan 8.290 nan 0.000 0.499 135 I N -0.419 120.216 120.570 0.107 0.000 2.441 135 I HA 0.442 4.612 4.170 0.001 0.000 0.295 135 I C 0.391 176.558 176.117 0.083 0.000 0.994 135 I CA -1.071 60.278 61.300 0.081 0.000 1.144 135 I CB 1.887 39.928 38.000 0.069 0.000 1.314 135 I HN 0.159 nan 8.210 nan 0.000 0.445 136 K N 5.195 125.623 120.400 0.047 0.000 2.174 136 K HA 0.353 4.674 4.320 0.001 0.000 0.275 136 K C -0.774 175.799 176.600 -0.044 0.000 1.015 136 K CA -0.300 56.005 56.287 0.030 0.000 0.933 136 K CB 1.009 33.518 32.500 0.014 0.000 1.025 136 K HN 0.498 nan 8.250 nan 0.000 0.463 137 Q N 2.376 122.155 119.800 -0.034 0.000 2.316 137 Q HA 0.244 4.585 4.340 0.001 0.000 0.264 137 Q C -1.236 174.650 176.000 -0.190 0.000 0.987 137 Q CA -0.769 54.940 55.803 -0.157 0.000 0.852 137 Q CB 1.752 30.478 28.738 -0.021 0.000 1.287 137 Q HN 0.535 nan 8.270 nan 0.000 0.448 138 E N 3.202 123.132 120.200 -0.449 0.000 2.218 138 E HA 0.340 4.691 4.350 0.001 0.000 0.263 138 E C -1.055 175.311 176.600 -0.390 0.000 0.879 138 E CA -0.297 55.931 56.400 -0.287 0.000 0.762 138 E CB 1.378 30.839 29.700 -0.398 0.000 1.166 138 E HN 0.366 nan 8.360 nan 0.000 0.415 151 I N 1.546 122.083 120.570 -0.055 0.000 2.361 151 I HA -0.158 4.013 4.170 0.001 0.000 0.251 151 I C 2.251 178.348 176.117 -0.033 0.000 1.133 151 I CA 2.629 63.904 61.300 -0.042 0.000 1.413 151 I CB 0.130 38.110 38.000 -0.033 0.000 1.073 151 I HN 0.600 nan 8.210 nan 0.000 0.424 152 E N 0.512 120.695 120.200 -0.029 0.000 2.038 152 E HA -0.209 4.141 4.350 0.001 0.000 0.195 152 E C 2.161 178.752 176.600 -0.016 0.000 1.000 152 E CA 2.216 58.607 56.400 -0.015 0.000 0.803 152 E CB -0.350 29.343 29.700 -0.012 0.000 0.750 152 E HN 0.532 nan 8.360 nan 0.000 0.448 153 S N 0.117 115.804 115.700 -0.021 0.000 2.368 153 S HA -0.154 4.317 4.470 0.001 0.000 0.225 153 S C 1.844 176.429 174.600 -0.024 0.000 1.030 153 S CA 1.412 59.602 58.200 -0.017 0.000 0.999 153 S CB -0.242 62.947 63.200 -0.018 0.000 0.844 153 S HN 0.292 nan 8.310 nan 0.000 0.459 154 M N 1.997 121.573 119.600 -0.040 0.000 2.144 154 M HA -0.090 4.390 4.480 0.001 0.000 0.260 154 M C 1.518 177.775 176.300 -0.072 0.000 1.067 154 M CA 1.233 56.489 55.300 -0.073 0.000 1.095 154 M CB -1.693 30.853 32.600 -0.091 0.000 1.365 154 M HN 0.232 nan 8.290 nan 0.000 0.406 155 N N 0.265 118.940 118.700 -0.043 0.000 2.188 155 N HA -0.096 4.644 4.740 0.001 0.000 0.184 155 N C 1.682 177.182 175.510 -0.017 0.000 1.018 155 N CA 0.982 54.014 53.050 -0.030 0.000 0.858 155 N CB -0.208 38.271 38.487 -0.012 0.000 0.989 155 N HN 0.389 nan 8.380 nan 0.000 0.426 156 K N 0.528 120.922 120.400 -0.010 0.000 2.031 156 K HA -0.116 4.205 4.320 0.001 0.000 0.205 156 K C 1.701 178.301 176.600 -0.000 0.000 1.049 156 K CA 0.936 57.224 56.287 0.001 0.000 0.939 156 K CB 0.010 32.513 32.500 0.004 0.000 0.717 156 K HN -0.021 nan 8.250 nan 0.000 0.438 157 E N 1.373 121.569 120.200 -0.007 0.000 2.070 157 E HA -0.223 4.127 4.350 0.001 0.000 0.197 157 E C 1.841 178.440 176.600 -0.002 0.000 1.004 157 E CA 1.268 57.671 56.400 0.004 0.000 0.805 157 E CB -0.390 29.311 29.700 0.002 0.000 0.744 157 E HN 0.188 nan 8.360 nan 0.000 0.451 158 L N 0.890 122.088 121.223 -0.042 0.000 1.994 158 L HA -0.137 4.204 4.340 0.001 0.000 0.208 158 L C 2.037 178.906 176.870 -0.002 0.000 1.071 158 L CA 2.080 56.895 54.840 -0.040 0.000 0.745 158 L CB -0.491 41.526 42.059 -0.069 0.000 0.892 158 L HN 0.035 nan 8.230 nan 0.000 0.431 159 K N -0.393 120.007 120.400 0.000 0.000 2.152 159 K HA -0.258 4.063 4.320 0.001 0.000 0.206 159 K C 2.160 178.772 176.600 0.020 0.000 1.048 159 K CA 1.800 58.094 56.287 0.013 0.000 0.933 159 K CB -0.247 32.262 32.500 0.014 0.000 0.721 159 K HN 0.383 nan 8.250 nan 0.000 0.447 160 K N 1.455 121.867 120.400 0.021 0.000 2.025 160 K HA -0.114 4.207 4.320 0.001 0.000 0.207 160 K C 1.961 178.581 176.600 0.034 0.000 1.049 160 K CA 1.197 57.500 56.287 0.026 0.000 0.933 160 K CB -0.023 32.494 32.500 0.028 0.000 0.714 160 K HN 0.057 nan 8.250 nan 0.000 0.438 161 I N 1.129 121.724 120.570 0.042 0.000 2.315 161 I HA -0.251 3.920 4.170 0.001 0.000 0.248 161 I C 2.270 178.415 176.117 0.047 0.000 1.117 161 I CA 0.983 62.315 61.300 0.054 0.000 1.404 161 I CB -0.229 37.817 38.000 0.077 0.000 1.071 161 I HN 0.203 nan 8.210 nan 0.000 0.419 162 I N 0.968 121.561 120.570 0.039 0.000 2.226 162 I HA -0.226 3.944 4.170 0.001 0.000 0.245 162 I C 2.684 178.819 176.117 0.030 0.000 1.100 162 I CA 1.654 62.976 61.300 0.035 0.000 1.374 162 I CB -0.811 37.207 38.000 0.030 0.000 1.057 162 I HN 0.264 nan 8.210 nan 0.000 0.413 163 G N 0.200 109.016 108.800 0.027 0.000 2.422 163 G HA2 -0.239 3.722 3.960 0.001 0.000 0.218 163 G HA3 -0.239 3.722 3.960 0.001 0.000 0.218 163 G C 1.507 176.420 174.900 0.021 0.000 1.146 163 G CA 0.359 45.472 45.100 0.022 0.000 0.769 163 G HN 0.460 nan 8.290 nan 0.000 0.547 164 Q N -0.048 119.768 119.800 0.026 0.000 2.291 164 Q HA -0.018 4.323 4.340 0.001 0.000 0.205 164 Q C 2.397 178.411 176.000 0.022 0.000 0.970 164 Q CA 1.496 57.314 55.803 0.025 0.000 0.876 164 Q CB -0.095 28.662 28.738 0.032 0.000 0.935 164 Q HN 0.610 nan 8.270 nan 0.000 0.455 165 V N -3.404 116.524 119.914 0.024 0.000 3.556 165 V HA 0.211 4.332 4.120 0.001 0.000 0.287 165 V C 1.841 177.942 176.094 0.011 0.000 1.422 165 V CA -0.032 62.278 62.300 0.017 0.000 1.038 165 V CB 0.101 31.938 31.823 0.023 0.000 0.850 165 V HN -0.012 nan 8.190 nan 0.000 0.437 166 R N 3.523 124.032 120.500 0.014 0.000 2.136 166 R HA -0.245 4.096 4.340 0.001 0.000 0.242 166 R C 2.033 178.333 176.300 -0.001 0.000 1.131 166 R CA 2.798 58.904 56.100 0.010 0.000 0.937 166 R CB -1.005 29.303 30.300 0.013 0.000 0.863 166 R HN 0.792 nan 8.270 nan 0.000 0.435 167 D N -0.327 120.071 120.400 -0.002 0.000 2.182 167 D HA -0.227 4.414 4.640 0.001 0.000 0.201 167 D C 1.402 177.692 176.300 -0.017 0.000 0.986 167 D CA 1.260 55.254 54.000 -0.010 0.000 0.847 167 D CB -0.482 40.314 40.800 -0.006 0.000 0.942 167 D HN 0.482 nan 8.370 nan 0.000 0.467 168 Q N 0.121 119.914 119.800 -0.013 0.000 2.437 168 Q HA 0.129 4.470 4.340 0.001 0.000 0.210 168 Q C 0.440 176.425 176.000 -0.026 0.000 0.972 168 Q CA 0.795 56.587 55.803 -0.018 0.000 0.903 168 Q CB 0.174 28.903 28.738 -0.014 0.000 0.967 168 Q HN 0.410 nan 8.270 nan 0.000 0.486 169 A N -0.482 122.322 122.820 -0.027 0.000 2.454 169 A HA 0.245 4.566 4.320 0.001 0.000 0.302 169 A C 0.123 177.661 177.584 -0.076 0.000 1.079 169 A CA -0.645 51.369 52.037 -0.038 0.000 0.731 169 A CB 1.493 20.487 19.000 -0.009 0.000 1.299 169 A HN 0.139 nan 8.150 nan 0.000 0.413 170 E N 0.245 120.356 120.200 -0.149 0.000 2.033 170 E HA -0.073 4.278 4.350 0.001 0.000 0.189 170 E C -0.222 176.170 176.600 -0.347 0.000 0.979 170 E CA 0.657 56.874 56.400 -0.304 0.000 0.802 170 E CB -0.062 29.339 29.700 -0.499 0.000 0.763 170 E HN 0.754 nan 8.360 nan 0.000 0.449 171 H N 0.397 119.473 119.070 0.010 0.000 2.463 171 H HA 0.043 4.599 4.556 0.001 0.000 0.332 171 H C 0.952 176.290 175.328 0.016 0.000 1.127 171 H CA -0.373 55.683 56.048 0.013 0.000 1.238 171 H CB 1.993 31.764 29.762 0.015 0.000 1.478 171 H HN 0.140 nan 8.280 nan 0.000 0.499 172 L N 2.990 124.296 121.223 0.138 0.000 2.081 172 L HA -0.191 4.149 4.340 0.001 0.000 0.212 172 L C 2.301 179.223 176.870 0.087 0.000 1.080 172 L CA 1.789 56.680 54.840 0.085 0.000 0.754 172 L CB -0.434 41.666 42.059 0.068 0.000 0.893 172 L HN 0.551 nan 8.230 nan 0.000 0.433 173 K N -1.010 119.454 120.400 0.106 0.000 2.032 173 K HA -0.293 4.027 4.320 0.001 0.000 0.218 173 K C 2.113 178.765 176.600 0.087 0.000 1.054 173 K CA 2.586 58.925 56.287 0.085 0.000 0.941 173 K CB -0.523 32.019 32.500 0.070 0.000 0.720 173 K HN 0.643 nan 8.250 nan 0.000 0.449 174 T N -1.516 113.099 114.554 0.101 0.000 2.985 174 T HA 0.050 4.401 4.350 0.001 0.000 0.266 174 T C 1.818 176.554 174.700 0.060 0.000 1.076 174 T CA 1.011 63.158 62.100 0.078 0.000 1.135 174 T CB -0.084 68.829 68.868 0.076 0.000 0.890 174 T HN 0.286 nan 8.240 nan 0.000 0.480 175 A N 0.860 123.714 122.820 0.058 0.000 1.969 175 A HA 0.122 4.443 4.320 0.001 0.000 0.218 175 A C 2.573 180.190 177.584 0.054 0.000 1.169 175 A CA 1.488 53.552 52.037 0.045 0.000 0.635 175 A CB -0.968 18.055 19.000 0.038 0.000 0.810 175 A HN 0.442 nan 8.150 nan 0.000 0.445 176 V N -0.002 119.948 119.914 0.060 0.000 2.343 176 V HA -0.233 3.888 4.120 0.001 0.000 0.247 176 V C 2.672 178.813 176.094 0.079 0.000 1.051 176 V CA 1.991 64.328 62.300 0.062 0.000 1.036 176 V CB -0.617 31.241 31.823 0.060 0.000 0.654 176 V HN 0.534 nan 8.190 nan 0.000 0.451 177 Q N -1.153 118.700 119.800 0.088 0.000 2.172 177 Q HA -0.036 4.305 4.340 0.001 0.000 0.200 177 Q C 2.107 178.189 176.000 0.137 0.000 0.964 177 Q CA 1.407 57.278 55.803 0.114 0.000 0.855 177 Q CB -0.349 28.451 28.738 0.104 0.000 0.918 177 Q HN 0.578 nan 8.270 nan 0.000 0.444 178 M N -0.195 119.459 119.600 0.091 0.000 2.099 178 M HA -0.100 4.381 4.480 0.001 0.000 0.262 178 M C 2.147 178.536 176.300 0.149 0.000 1.067 178 M CA 1.566 56.910 55.300 0.073 0.000 1.124 178 M CB -0.261 32.349 32.600 0.017 0.000 1.353 178 M HN 0.175 nan 8.290 nan 0.000 0.410 179 A N -0.539 122.352 122.820 0.118 0.000 1.933 179 A HA -0.098 4.223 4.320 0.001 0.000 0.218 179 A C 2.184 179.857 177.584 0.149 0.000 1.175 179 A CA 1.460 53.569 52.037 0.120 0.000 0.628 179 A CB -0.919 18.126 19.000 0.075 0.000 0.814 179 A HN 0.306 nan 8.150 nan 0.000 0.444 180 V N -1.267 118.729 119.914 0.137 0.000 2.307 180 V HA -0.214 3.907 4.120 0.001 0.000 0.245 180 V C 2.242 178.429 176.094 0.155 0.000 1.045 180 V CA 2.056 64.418 62.300 0.103 0.000 1.024 180 V CB -0.899 30.971 31.823 0.078 0.000 0.651 180 V HN 0.651 nan 8.190 nan 0.000 0.449 181 F N 0.593 120.587 119.950 0.074 0.000 2.095 181 F HA -0.224 4.303 4.527 -0.001 0.000 0.298 181 F C 2.071 177.962 175.800 0.151 0.000 1.104 181 F CA 1.790 59.874 58.000 0.140 0.000 1.232 181 F CB -0.303 38.799 39.000 0.169 0.000 0.987 181 F HN 0.066 nan 8.300 nan 0.000 0.475 182 I N -0.501 120.359 120.570 0.484 0.000 2.179 182 I HA -0.337 3.833 4.170 0.001 0.000 0.242 182 I C 2.519 178.731 176.117 0.158 0.000 1.088 182 I CA 1.924 63.425 61.300 0.335 0.000 1.357 182 I CB -0.701 37.448 38.000 0.248 0.000 1.051 182 I HN 0.254 nan 8.210 nan 0.000 0.409 183 H N 1.079 120.174 119.070 0.042 0.000 2.353 183 H HA -0.145 4.412 4.556 0.001 0.000 0.300 183 H C 1.988 177.262 175.328 -0.090 0.000 1.090 183 H CA 2.000 58.035 56.048 -0.022 0.000 1.327 183 H CB 0.045 29.782 29.762 -0.042 0.000 1.383 183 H HN 0.203 nan 8.280 nan 0.000 0.508 184 N N -0.298 118.307 118.700 -0.158 0.000 2.331 184 N HA -0.103 4.638 4.740 0.001 0.000 0.180 184 N C 0.903 176.170 175.510 -0.405 0.000 1.019 184 N CA 0.994 53.843 53.050 -0.335 0.000 0.881 184 N CB -0.079 38.152 38.487 -0.426 0.000 0.972 184 N HN 0.576 nan 8.380 nan 0.000 0.435 185 H N -0.250 118.715 119.070 -0.175 0.000 2.551 185 H HA 0.178 4.735 4.556 0.002 0.000 0.271 185 H C 0.226 175.496 175.328 -0.098 0.000 0.984 185 H CA 0.039 55.982 56.048 -0.176 0.000 1.164 185 H CB 0.570 30.111 29.762 -0.367 0.000 1.437 185 H HN 0.116 nan 8.280 nan 0.000 0.550 186 K N 1.888 122.275 120.400 -0.021 0.000 2.262 186 K HA 0.194 4.515 4.320 0.001 0.000 0.282 186 K C -0.307 176.266 176.600 -0.044 0.000 1.066 186 K CA -0.510 55.767 56.287 -0.017 0.000 0.901 186 K CB 0.716 33.203 32.500 -0.023 0.000 1.089 186 K HN 0.061 nan 8.250 nan 0.000 0.476 187 R N 3.912 124.402 120.500 -0.016 0.000 2.267 187 R HA 0.214 4.555 4.340 0.001 0.000 0.319 187 R C -0.180 176.106 176.300 -0.023 0.000 1.067 187 R CA -0.005 56.084 56.100 -0.019 0.000 0.936 187 R CB 1.095 31.377 30.300 -0.031 0.000 1.006 187 R HN 0.595 nan 8.270 nan 0.000 0.452 188 K N 0.649 121.038 120.400 -0.019 0.000 2.303 188 K HA 0.396 4.717 4.320 0.001 0.000 0.258 188 K C -0.577 176.022 176.600 -0.002 0.000 0.846 188 K CA -0.222 56.056 56.287 -0.014 0.000 0.686 188 K CB 1.183 33.673 32.500 -0.017 0.000 1.425 188 K HN 0.628 nan 8.250 nan 0.000 0.345 189 G N -0.208 108.592 108.800 -0.001 0.000 2.909 189 G HA2 -0.065 3.896 3.960 0.001 0.000 0.385 189 G HA3 -0.065 3.896 3.960 0.001 0.000 0.385 189 G C 0.507 175.416 174.900 0.015 0.000 1.436 189 G CA 0.423 45.526 45.100 0.005 0.000 0.949 189 G HN 1.467 nan 8.290 nan 0.000 0.556 190 G N -1.260 107.549 108.800 0.016 0.000 2.266 190 G HA2 0.119 4.080 3.960 0.001 0.000 0.269 190 G HA3 0.119 4.080 3.960 0.001 0.000 0.269 190 G C 0.871 175.787 174.900 0.027 0.000 0.863 190 G CA 0.914 46.029 45.100 0.025 0.000 1.268 190 G HN 2.350 nan 8.290 nan 0.000 0.426 191 I N -2.193 118.385 120.570 0.013 0.000 5.852 191 I HA -0.239 3.931 4.170 0.001 0.000 0.156 191 I C 1.523 177.638 176.117 -0.003 0.000 1.816 191 I CA 1.242 62.545 61.300 0.006 0.000 2.055 191 I CB -1.751 36.255 38.000 0.010 0.000 3.396 191 I HN 2.209 nan 8.210 nan 0.000 0.179 192 G N 0.270 109.069 108.800 -0.002 0.000 2.505 192 G HA2 0.212 4.173 3.960 0.001 0.000 0.191 192 G HA3 0.212 4.173 3.960 0.001 0.000 0.191 192 G C 0.616 175.488 174.900 -0.046 0.000 0.542 192 G CA 0.104 45.194 45.100 -0.017 0.000 0.917 192 G HN 1.391 nan 8.290 nan 0.000 0.336 193 G N 1.509 110.274 108.800 -0.060 0.000 3.855 193 G HA2 0.394 4.355 3.960 0.001 0.000 0.212 193 G HA3 0.394 4.355 3.960 0.001 0.000 0.212 193 G C 0.077 174.782 174.900 -0.325 0.000 1.544 193 G CA 0.187 45.166 45.100 -0.202 0.000 0.913 193 G HN 0.705 nan 8.290 nan 0.000 0.691 194 Y N 1.711 122.001 120.300 -0.018 0.000 2.528 194 Y HA 0.640 5.190 4.550 0.000 0.000 0.335 194 Y C 0.631 176.512 175.900 -0.033 0.000 1.093 194 Y CA -0.639 57.450 58.100 -0.019 0.000 1.134 194 Y CB 2.098 40.547 38.460 -0.018 0.000 1.253 194 Y HN 0.237 nan 8.280 nan 0.000 0.478 195 S N 0.021 115.817 115.700 0.159 0.000 2.651 195 S HA 0.626 5.097 4.470 0.001 0.000 0.291 195 S C 0.840 175.452 174.600 0.020 0.000 1.141 195 S CA -0.315 57.908 58.200 0.039 0.000 1.027 195 S CB 1.594 64.814 63.200 0.034 0.000 1.043 195 S HN 0.875 nan 8.310 nan 0.000 0.530 196 A N 1.709 124.488 122.820 -0.069 0.000 2.024 196 A HA 0.131 4.451 4.320 0.001 0.000 0.220 196 A C 2.023 179.645 177.584 0.064 0.000 1.164 196 A CA 1.604 53.627 52.037 -0.022 0.000 0.643 196 A CB -1.573 17.392 19.000 -0.058 0.000 0.806 196 A HN 1.177 nan 8.150 nan 0.000 0.451 197 G N -1.039 107.794 108.800 0.055 0.000 2.484 197 G HA2 -0.064 3.897 3.960 0.001 0.000 0.218 197 G HA3 -0.064 3.897 3.960 0.001 0.000 0.218 197 G C 1.378 176.326 174.900 0.080 0.000 1.130 197 G CA 0.843 46.017 45.100 0.122 0.000 0.784 197 G HN 0.645 nan 8.290 nan 0.000 0.543 198 E N -0.141 120.105 120.200 0.075 0.000 2.140 198 E HA 0.065 4.416 4.350 0.001 0.000 0.191 198 E C 2.710 179.291 176.600 -0.032 0.000 0.973 198 E CA -0.089 56.356 56.400 0.076 0.000 0.829 198 E CB 0.113 29.929 29.700 0.195 0.000 0.781 198 E HN 0.273 nan 8.360 nan 0.000 0.466 199 R N 0.660 121.121 120.500 -0.066 0.000 2.075 199 R HA -0.074 4.267 4.340 0.001 0.000 0.232 199 R C 2.496 178.706 176.300 -0.149 0.000 1.126 199 R CA 1.021 57.037 56.100 -0.139 0.000 0.963 199 R CB -0.418 29.819 30.300 -0.105 0.000 0.858 199 R HN 0.211 nan 8.270 nan 0.000 0.435 200 I N 0.858 121.306 120.570 -0.202 0.000 2.226 200 I HA -0.254 3.917 4.170 0.001 0.000 0.245 200 I C 1.904 177.826 176.117 -0.324 0.000 1.100 200 I CA 1.289 62.332 61.300 -0.428 0.000 1.374 200 I CB 0.113 37.551 38.000 -0.936 0.000 1.057 200 I HN -0.061 nan 8.210 nan 0.000 0.413 201 V N 0.783 120.605 119.914 -0.153 0.000 2.453 201 V HA -0.275 3.845 4.120 0.001 0.000 0.247 201 V C 2.087 178.171 176.094 -0.018 0.000 1.048 201 V CA 2.265 64.570 62.300 0.009 0.000 1.049 201 V CB -0.724 31.146 31.823 0.079 0.000 0.672 201 V HN 0.532 nan 8.190 nan 0.000 0.457 202 D N 0.003 120.365 120.400 -0.063 0.000 2.103 202 D HA -0.127 4.514 4.640 0.001 0.000 0.199 202 D C 2.051 178.310 176.300 -0.070 0.000 0.978 202 D CA 1.300 55.255 54.000 -0.075 0.000 0.829 202 D CB -0.093 40.620 40.800 -0.146 0.000 0.981 202 D HN 0.356 nan 8.370 nan 0.000 0.464 203 I N 0.315 120.833 120.570 -0.086 0.000 2.069 203 I HA -0.301 3.869 4.170 0.001 0.000 0.237 203 I C 2.398 178.501 176.117 -0.024 0.000 1.053 203 I CA 1.139 62.405 61.300 -0.056 0.000 1.311 203 I CB -0.321 37.660 38.000 -0.033 0.000 1.030 203 I HN 0.149 nan 8.210 nan 0.000 0.398 204 I N 0.580 121.135 120.570 -0.025 0.000 2.163 204 I HA -0.326 3.845 4.170 0.001 0.000 0.243 204 I C 2.738 178.874 176.117 0.030 0.000 1.085 204 I CA 1.534 62.846 61.300 0.020 0.000 1.347 204 I CB -0.498 37.529 38.000 0.045 0.000 1.044 204 I HN 0.248 nan 8.210 nan 0.000 0.408 205 A N -0.215 122.619 122.820 0.023 0.000 1.933 205 A HA -0.216 4.104 4.320 0.001 0.000 0.218 205 A C 2.392 179.981 177.584 0.008 0.000 1.175 205 A CA 2.434 54.484 52.037 0.021 0.000 0.628 205 A CB -1.049 17.962 19.000 0.018 0.000 0.814 205 A HN 0.375 nan 8.150 nan 0.000 0.444 206 T N -0.511 114.040 114.554 -0.004 0.000 2.674 206 T HA -0.164 4.187 4.350 0.001 0.000 0.265 206 T C 1.695 176.394 174.700 -0.001 0.000 1.039 206 T CA 1.867 63.962 62.100 -0.009 0.000 1.150 206 T CB -0.438 68.416 68.868 -0.023 0.000 0.864 206 T HN 0.688 nan 8.240 nan 0.000 0.427 207 D N 0.206 120.609 120.400 0.004 0.000 2.190 207 D HA -0.082 4.558 4.640 0.001 0.000 0.200 207 D C 1.906 178.216 176.300 0.016 0.000 0.992 207 D CA 0.966 54.974 54.000 0.012 0.000 0.854 207 D CB -0.209 40.606 40.800 0.025 0.000 0.936 207 D HN 0.412 nan 8.370 nan 0.000 0.462 208 I N -0.502 120.079 120.570 0.019 0.000 2.406 208 I HA -0.119 4.052 4.170 0.001 0.000 0.249 208 I C 1.501 177.625 176.117 0.011 0.000 1.122 208 I CA 0.185 61.496 61.300 0.018 0.000 1.431 208 I CB -0.117 37.895 38.000 0.022 0.000 1.087 208 I HN 0.107 nan 8.210 nan 0.000 0.424 209 Q N 0.000 119.804 119.800 0.007 0.000 2.315 209 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 209 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 209 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481