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 1bis_1_A DATA FIRST_RESID 56 DATA SEQUENCE CSPGIWQLDC THLEGKVILV AVHVASGYIE AEVIPAETGQ ETAYFLLKLA DATA SEQUENCE GRWPVKTVHT DNGSNFTSTT VKAACEWAGI KQEFGIPXXX XXXXXIESMN DATA SEQUENCE KELKKIIGQV RDQAEHLKTA VQMAVFIHNK KRKGGIGGYS AGERIVDIIA DATA SEQUENCE TDIQ 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 56 C HA 0.000 nan 4.460 nan 0.000 0.325 56 C C 0.000 174.932 174.990 -0.097 0.000 1.270 56 C CA 0.000 58.950 59.018 -0.113 0.000 1.963 56 C CB 0.000 27.653 27.740 -0.145 0.000 2.134 57 S N 0.705 116.341 115.700 -0.107 0.000 2.472 57 S HA 0.355 nan 4.470 nan 0.000 0.303 57 S C -0.835 173.724 174.600 -0.069 0.000 1.099 57 S CA -1.623 56.541 58.200 -0.060 0.000 1.077 57 S CB 1.703 64.891 63.200 -0.020 0.000 1.031 57 S HN 0.070 8.296 8.310 -0.140 0.000 0.487 58 P HA -0.068 nan 4.420 nan 0.000 0.219 58 P C -0.127 177.319 177.300 0.243 0.000 1.146 58 P CA 1.268 64.439 63.100 0.118 0.000 0.808 58 P CB 0.289 32.040 31.700 0.085 0.000 0.779 59 G N -4.001 104.900 108.800 0.169 0.000 3.233 59 G HA2 0.173 nan 3.960 nan 0.000 0.234 59 G HA3 0.173 nan 3.960 nan 0.000 0.234 59 G C -1.743 173.347 174.900 0.317 0.000 1.137 59 G CA -0.563 44.702 45.100 0.275 0.000 0.763 59 G HN -0.432 7.885 8.290 0.102 0.034 0.549 60 I N 1.226 121.859 120.570 0.106 0.000 2.331 60 I HA 0.308 nan 4.170 nan 0.000 0.292 60 I C -1.985 174.096 176.117 -0.059 0.000 0.998 60 I CA 0.056 61.415 61.300 0.097 0.000 1.267 60 I CB 0.551 38.546 38.000 -0.009 0.000 1.386 60 I HN -0.640 7.491 8.210 -0.034 0.058 0.476 61 W N 6.622 127.948 121.300 0.042 0.000 2.864 61 W HA 0.473 nan 4.660 nan 0.000 0.343 61 W C -1.686 174.862 176.519 0.047 0.000 1.109 61 W CA -1.381 55.988 57.345 0.039 0.000 1.192 61 W CB 3.248 32.770 29.460 0.103 0.000 1.426 61 W HN 0.832 9.301 8.180 0.482 0.000 0.529 62 Q N -1.085 118.855 119.800 0.235 0.000 2.312 62 Q HA 0.872 nan 4.340 nan 0.000 0.263 62 Q C -1.920 174.165 176.000 0.141 0.000 0.995 62 Q CA -1.031 54.843 55.803 0.118 0.000 0.853 62 Q CB 3.476 32.215 28.738 0.000 0.000 1.300 62 Q HN 0.764 9.167 8.270 0.222 0.000 0.448 63 L N 3.579 124.825 121.223 0.038 0.000 2.386 63 L HA 0.742 nan 4.340 nan 0.000 0.271 63 L C -2.844 173.967 176.870 -0.099 0.000 0.993 63 L CA -0.718 54.150 54.840 0.046 0.000 0.819 63 L CB 3.518 45.646 42.059 0.116 0.000 1.294 63 L HN 0.616 8.815 8.230 -0.051 0.000 0.414 64 D N 3.278 123.710 120.400 0.052 0.000 2.622 64 D HA 0.243 nan 4.640 nan 0.000 0.255 64 D C -2.516 173.876 176.300 0.154 0.000 1.246 64 D CA -1.026 53.035 54.000 0.102 0.000 0.795 64 D CB 4.112 44.921 40.800 0.014 0.000 1.369 64 D HN 0.388 8.803 8.370 0.076 0.000 0.425 65 C N 0.927 120.335 119.300 0.180 0.000 2.355 65 C HA 0.908 nan 4.460 nan 0.000 0.332 65 C C -0.545 174.417 174.990 -0.046 0.000 1.255 65 C CA -1.053 57.967 59.018 0.003 0.000 1.792 65 C CB 1.196 28.924 27.740 -0.021 0.000 2.300 65 C HN 0.494 8.888 8.230 0.273 0.000 0.515 66 T N 5.020 119.467 114.554 -0.179 0.000 2.888 66 T HA 0.453 nan 4.350 nan 0.000 0.288 66 T C -2.337 172.134 174.700 -0.382 0.000 1.063 66 T CA -1.477 60.553 62.100 -0.116 0.000 1.010 66 T CB 2.680 71.528 68.868 -0.033 0.000 1.214 66 T HN 0.800 8.904 8.240 -0.227 0.000 0.533 67 H N 0.097 119.171 119.070 0.007 0.000 2.806 67 H HA 0.849 nan 4.556 nan 0.000 0.367 67 H C -1.701 173.631 175.328 0.008 0.000 1.136 67 H CA -0.724 55.328 56.048 0.005 0.000 1.178 67 H CB 3.495 33.261 29.762 0.006 0.000 1.718 67 H HN 0.269 8.638 8.280 0.149 0.000 0.540 68 L N 0.002 121.291 121.223 0.110 0.000 2.513 68 L HA 0.125 nan 4.340 nan 0.000 0.261 68 L C -0.316 176.592 176.870 0.063 0.000 0.945 68 L CA -0.132 54.750 54.840 0.070 0.000 0.848 68 L CB 3.437 45.521 42.059 0.041 0.000 1.334 68 L HN -0.077 8.211 8.230 0.097 0.000 0.407 69 E N 0.633 120.865 120.200 0.053 0.000 2.539 69 E HA -0.439 nan 4.350 nan 0.000 0.253 69 E C -0.003 176.627 176.600 0.050 0.000 1.145 69 E CA 0.686 57.112 56.400 0.044 0.000 0.738 69 E CB -1.640 28.084 29.700 0.039 0.000 1.308 69 E HN 1.012 9.401 8.360 0.049 0.000 0.409 70 G N -6.396 102.442 108.800 0.064 0.000 2.179 70 G HA2 -0.324 nan 3.960 nan 0.000 0.257 70 G HA3 -0.324 nan 3.960 nan 0.000 0.257 70 G C -0.854 174.098 174.900 0.087 0.000 1.010 70 G CA 0.301 45.443 45.100 0.070 0.000 0.736 70 G HN 0.166 8.474 8.290 0.071 0.025 0.513 71 K N -1.316 119.139 120.400 0.092 0.000 2.267 71 K HA 0.549 nan 4.320 nan 0.000 0.246 71 K C -1.987 174.630 176.600 0.028 0.000 0.954 71 K CA -1.893 54.428 56.287 0.058 0.000 0.824 71 K CB 3.074 35.593 32.500 0.032 0.000 1.167 71 K HN -0.423 7.721 8.250 0.092 0.161 0.431 72 V N 2.107 121.994 119.914 -0.044 0.000 2.370 72 V HA 0.600 nan 4.120 nan 0.000 0.283 72 V C -1.933 174.046 176.094 -0.192 0.000 1.023 72 V CA -2.094 60.075 62.300 -0.219 0.000 0.857 72 V CB 1.369 33.093 31.823 -0.165 0.000 0.985 72 V HN 0.441 8.620 8.190 -0.018 0.000 0.443 73 I N 9.367 129.790 120.570 -0.245 0.000 2.339 73 I HA 0.598 nan 4.170 nan 0.000 0.290 73 I C -1.723 174.267 176.117 -0.211 0.000 0.994 73 I CA -1.256 59.943 61.300 -0.170 0.000 1.191 73 I CB 1.899 39.833 38.000 -0.110 0.000 1.343 73 I HN 0.430 8.423 8.210 -0.362 0.000 0.458 74 L N 9.214 130.276 121.223 -0.269 0.000 2.265 74 L HA 0.640 nan 4.340 nan 0.000 0.288 74 L C -2.219 174.411 176.870 -0.401 0.000 1.058 74 L CA -1.077 53.507 54.840 -0.427 0.000 0.809 74 L CB 1.086 42.682 42.059 -0.771 0.000 1.179 74 L HN 0.654 8.739 8.230 -0.241 0.000 0.429 75 V N 7.422 127.213 119.914 -0.204 0.000 2.555 75 V HA 0.711 nan 4.120 nan 0.000 0.302 75 V C -2.141 174.011 176.094 0.097 0.000 1.038 75 V CA -1.889 60.392 62.300 -0.032 0.000 0.887 75 V CB 2.760 34.570 31.823 -0.022 0.000 0.991 75 V HN 0.963 9.065 8.190 -0.146 0.000 0.434 76 A N 6.474 129.460 122.820 0.277 0.000 2.343 76 A HA 0.913 nan 4.320 nan 0.000 0.308 76 A C -2.351 175.464 177.584 0.386 0.000 1.092 76 A CA -1.658 50.632 52.037 0.422 0.000 0.751 76 A CB 2.675 22.041 19.000 0.610 0.000 1.203 76 A HN 0.744 9.066 8.150 0.287 0.000 0.452 77 V N 3.000 123.110 119.914 0.326 0.000 2.487 77 V HA 0.530 nan 4.120 nan 0.000 0.298 77 V C -1.374 174.690 176.094 -0.050 0.000 1.028 77 V CA -1.629 60.742 62.300 0.119 0.000 0.860 77 V CB 2.340 34.154 31.823 -0.015 0.000 0.991 77 V HN 0.895 9.279 8.190 0.324 0.000 0.427 78 H N 8.128 126.864 119.070 -0.557 0.000 2.911 78 H HA 0.237 nan 4.556 nan 0.000 0.273 78 H C 0.724 175.696 175.328 -0.593 0.000 1.157 78 H CA 0.229 55.530 56.048 -1.244 0.000 1.402 78 H CB 0.848 29.647 29.762 -1.605 0.000 1.463 78 H HN 0.582 8.755 8.280 -0.177 0.000 0.475 79 V N 7.236 126.708 119.914 -0.737 0.000 2.313 79 V HA -0.515 nan 4.120 nan 0.000 0.253 79 V C 1.049 176.875 176.094 -0.447 0.000 1.070 79 V CA 3.119 65.129 62.300 -0.484 0.000 1.057 79 V CB -0.988 30.606 31.823 -0.381 0.000 0.653 79 V HN 0.366 8.127 8.190 -0.716 0.000 0.450 80 A N -1.540 120.901 122.820 -0.632 0.000 2.014 80 A HA -0.206 nan 4.320 nan 0.000 0.218 80 A C 1.027 178.499 177.584 -0.187 0.000 1.163 80 A CA 2.381 54.207 52.037 -0.352 0.000 0.652 80 A CB 0.079 18.896 19.000 -0.305 0.000 0.808 80 A HN 0.265 7.770 8.150 -1.075 0.000 0.449 81 S N -3.754 111.876 115.700 -0.117 0.000 2.506 81 S HA 0.090 nan 4.470 nan 0.000 0.219 81 S C 1.311 175.913 174.600 0.003 0.000 1.031 81 S CA 0.277 58.468 58.200 -0.015 0.000 0.911 81 S CB 1.691 64.919 63.200 0.047 0.000 0.812 81 S HN -0.518 7.637 8.310 -0.205 0.032 0.497 82 G N 1.004 109.795 108.800 -0.015 0.000 2.176 82 G HA2 -0.438 nan 3.960 nan 0.000 0.253 82 G HA3 -0.438 nan 3.960 nan 0.000 0.253 82 G C -0.959 174.039 174.900 0.164 0.000 0.979 82 G CA 0.230 45.362 45.100 0.053 0.000 0.641 82 G HN -0.302 7.930 8.290 -0.097 0.000 0.530 83 Y N 2.540 122.829 120.300 -0.018 0.000 2.480 83 Y HA -0.012 nan 4.550 nan 0.000 0.338 83 Y C -1.733 174.175 175.900 0.012 0.000 1.220 83 Y CA 0.203 58.304 58.100 0.002 0.000 1.430 83 Y CB 0.709 39.069 38.460 -0.167 0.000 1.311 83 Y HN -0.711 7.581 8.280 0.149 0.078 0.575 84 I N 0.219 120.379 120.570 -0.684 0.000 3.074 84 I HA 0.861 nan 4.170 nan 0.000 0.310 84 I C -1.738 174.102 176.117 -0.462 0.000 1.153 84 I CA -1.815 59.244 61.300 -0.401 0.000 0.993 84 I CB 4.504 42.333 38.000 -0.284 0.000 1.237 84 I HN -0.247 7.718 8.210 -0.859 -0.271 0.443 85 E N 0.144 120.333 120.200 -0.020 0.000 2.331 85 E HA 0.409 nan 4.350 nan 0.000 0.275 85 E C -2.447 174.309 176.600 0.260 0.000 0.895 85 E CA -1.167 55.312 56.400 0.132 0.000 0.753 85 E CB 4.780 34.627 29.700 0.244 0.000 1.216 85 E HN 0.085 8.517 8.360 0.119 0.000 0.434 86 A N 1.901 124.866 122.820 0.242 0.000 2.594 86 A HA 0.716 nan 4.320 nan 0.000 0.295 86 A C -2.147 175.565 177.584 0.214 0.000 1.071 86 A CA -0.564 51.594 52.037 0.203 0.000 0.685 86 A CB 3.317 22.356 19.000 0.065 0.000 1.285 86 A HN 0.198 8.469 8.150 0.202 0.000 0.405 87 E N 1.814 122.093 120.200 0.132 0.000 2.363 87 E HA 0.206 nan 4.350 nan 0.000 0.281 87 E C -1.944 174.668 176.600 0.020 0.000 0.953 87 E CA -0.628 55.847 56.400 0.124 0.000 0.778 87 E CB 3.898 33.752 29.700 0.257 0.000 1.220 87 E HN 0.379 8.740 8.360 0.001 0.000 0.431 88 V N 4.968 124.899 119.914 0.029 0.000 2.455 88 V HA 0.369 nan 4.120 nan 0.000 0.273 88 V C -0.305 175.793 176.094 0.007 0.000 1.045 88 V CA 0.410 62.708 62.300 -0.002 0.000 0.976 88 V CB -0.795 31.035 31.823 0.013 0.000 0.993 88 V HN 0.589 8.811 8.190 0.053 0.000 0.475 89 I N 2.444 122.999 120.570 -0.024 0.000 2.525 89 I HA 0.720 nan 4.170 nan 0.000 0.301 89 I C -1.377 174.732 176.117 -0.013 0.000 0.992 89 I CA -3.857 57.440 61.300 -0.006 0.000 1.162 89 I CB 1.505 39.490 38.000 -0.026 0.000 1.332 89 I HN 0.714 8.889 8.210 -0.059 0.000 0.458 90 P HA -0.166 nan 4.420 nan 0.000 0.222 90 P C -1.413 175.880 177.300 -0.012 0.000 1.147 90 P CA 1.724 64.818 63.100 -0.010 0.000 0.790 90 P CB 0.049 31.741 31.700 -0.015 0.000 0.780 91 A N -3.080 119.728 122.820 -0.020 0.000 2.594 91 A HA 0.089 nan 4.320 nan 0.000 0.296 91 A C -2.030 175.530 177.584 -0.039 0.000 1.061 91 A CA -0.778 51.247 52.037 -0.020 0.000 0.689 91 A CB 1.806 20.793 19.000 -0.021 0.000 1.280 91 A HN -0.923 7.173 8.150 -0.024 0.040 0.406 92 E N 2.412 122.592 120.200 -0.033 0.000 2.515 92 E HA -0.045 nan 4.350 nan 0.000 0.315 92 E C -0.880 175.668 176.600 -0.088 0.000 1.523 92 E CA -0.679 55.680 56.400 -0.069 0.000 1.704 92 E CB -1.387 28.303 29.700 -0.018 0.000 1.395 92 E HN 0.362 8.718 8.360 -0.006 0.000 0.490 93 T N -3.762 110.741 114.554 -0.085 0.000 2.936 93 T HA 0.394 nan 4.350 nan 0.000 0.282 93 T C 1.219 175.860 174.700 -0.097 0.000 1.003 93 T CA -2.144 59.912 62.100 -0.074 0.000 1.005 93 T CB 2.645 71.485 68.868 -0.046 0.000 1.097 93 T HN -0.417 7.706 8.240 -0.077 0.070 0.532 94 G N -1.156 107.604 108.800 -0.067 0.000 2.408 94 G HA2 -0.211 nan 3.960 nan 0.000 0.217 94 G HA3 -0.211 nan 3.960 nan 0.000 0.217 94 G C 1.201 176.089 174.900 -0.020 0.000 1.150 94 G CA 1.992 47.061 45.100 -0.052 0.000 0.776 94 G HN 0.394 8.654 8.290 -0.049 0.000 0.542 95 Q N 1.330 121.121 119.800 -0.015 0.000 2.061 95 Q HA -0.256 nan 4.340 nan 0.000 0.204 95 Q C 2.470 178.492 176.000 0.035 0.000 0.984 95 Q CA 3.761 59.565 55.803 0.001 0.000 0.846 95 Q CB -0.263 28.460 28.738 -0.026 0.000 0.902 95 Q HN 0.296 8.552 8.270 -0.025 0.000 0.421 96 E N -1.485 118.725 120.200 0.017 0.000 2.106 96 E HA -0.255 nan 4.350 nan 0.000 0.192 96 E C 2.579 179.243 176.600 0.106 0.000 0.984 96 E CA 2.663 59.104 56.400 0.069 0.000 0.806 96 E CB -0.328 29.379 29.700 0.012 0.000 0.750 96 E HN -0.519 7.830 8.360 -0.017 0.000 0.458 97 T N 2.170 116.727 114.554 0.006 0.000 2.777 97 T HA -0.172 nan 4.350 nan 0.000 0.266 97 T C 1.774 176.553 174.700 0.131 0.000 1.040 97 T CA 4.556 66.654 62.100 -0.004 0.000 1.141 97 T CB -0.499 68.245 68.868 -0.206 0.000 0.868 97 T HN -0.353 7.785 8.240 -0.048 0.073 0.444 98 A N 1.905 124.791 122.820 0.110 0.000 1.902 98 A HA -0.219 nan 4.320 nan 0.000 0.217 98 A C 1.245 178.922 177.584 0.155 0.000 1.181 98 A CA 3.114 55.224 52.037 0.122 0.000 0.623 98 A CB -0.922 18.128 19.000 0.085 0.000 0.818 98 A HN 0.379 8.467 8.150 0.069 0.104 0.443 99 Y N -0.190 120.136 120.300 0.043 0.000 2.181 99 Y HA -0.411 nan 4.550 nan 0.000 0.288 99 Y C 1.418 177.364 175.900 0.076 0.000 1.146 99 Y CA 2.622 60.740 58.100 0.031 0.000 1.164 99 Y CB -0.030 38.444 38.460 0.023 0.000 0.982 99 Y HN -0.243 8.197 8.280 0.267 0.000 0.515 100 F N 0.012 119.928 119.950 -0.056 0.000 2.134 100 F HA -0.414 nan 4.527 nan 0.000 0.299 100 F C 1.371 177.109 175.800 -0.103 0.000 1.097 100 F CA 4.082 62.014 58.000 -0.113 0.000 1.264 100 F CB 0.315 39.307 39.000 -0.014 0.000 1.001 100 F HN -0.418 8.087 8.300 0.341 0.000 0.479 101 L N -1.201 120.107 121.223 0.141 0.000 2.046 101 L HA -0.486 nan 4.340 nan 0.000 0.208 101 L C 1.973 178.793 176.870 -0.084 0.000 1.077 101 L CA 3.443 58.305 54.840 0.037 0.000 0.747 101 L CB -0.262 41.867 42.059 0.118 0.000 0.896 101 L HN 0.041 8.420 8.230 0.249 0.000 0.432 102 L N -1.921 119.256 121.223 -0.078 0.000 2.083 102 L HA -0.496 nan 4.340 nan 0.000 0.209 102 L C 2.256 179.022 176.870 -0.173 0.000 1.083 102 L CA 3.195 57.983 54.840 -0.087 0.000 0.752 102 L CB -0.614 41.385 42.059 -0.100 0.000 0.899 102 L HN -0.169 8.036 8.230 -0.041 0.000 0.433 103 K N -0.793 119.420 120.400 -0.311 0.000 2.026 103 K HA -0.364 nan 4.320 nan 0.000 0.208 103 K C 2.592 179.002 176.600 -0.317 0.000 1.048 103 K CA 3.364 59.438 56.287 -0.354 0.000 0.929 103 K CB -0.166 32.039 32.500 -0.491 0.000 0.713 103 K HN -0.738 7.296 8.250 -0.358 0.000 0.439 104 L N -1.528 119.457 121.223 -0.396 0.000 2.017 104 L HA -0.338 nan 4.340 nan 0.000 0.208 104 L C 1.389 178.123 176.870 -0.226 0.000 1.073 104 L CA 2.853 57.483 54.840 -0.351 0.000 0.745 104 L CB -0.265 41.492 42.059 -0.504 0.000 0.894 104 L HN -0.318 7.626 8.230 -0.476 0.000 0.432 105 A N -2.909 119.803 122.820 -0.180 0.000 2.019 105 A HA -0.204 nan 4.320 nan 0.000 0.219 105 A C 2.365 179.915 177.584 -0.057 0.000 1.164 105 A CA 2.822 54.806 52.037 -0.088 0.000 0.644 105 A CB -0.802 18.191 19.000 -0.013 0.000 0.805 105 A HN 0.316 8.356 8.150 -0.184 0.000 0.449 106 G N -3.222 105.526 108.800 -0.087 0.000 2.484 106 G HA2 -0.173 nan 3.960 nan 0.000 0.218 106 G HA3 -0.173 nan 3.960 nan 0.000 0.218 106 G C 0.322 175.125 174.900 -0.162 0.000 1.130 106 G CA 0.979 46.028 45.100 -0.084 0.000 0.784 106 G HN -0.216 7.881 8.290 -0.117 0.123 0.543 107 R N -2.359 117.985 120.500 -0.261 0.000 2.225 107 R HA 0.130 nan 4.340 nan 0.000 0.194 107 R C 0.095 176.017 176.300 -0.631 0.000 0.957 107 R CA 0.490 56.289 56.100 -0.501 0.000 1.042 107 R CB 0.902 30.792 30.300 -0.684 0.000 1.004 107 R HN -0.569 7.419 8.270 -0.228 0.144 0.509 108 W N 0.268 121.519 121.300 -0.083 0.000 2.799 108 W HA 0.424 nan 4.660 nan 0.000 0.349 108 W C -2.032 174.486 176.519 -0.002 0.000 1.100 108 W CA -3.420 53.915 57.345 -0.016 0.000 1.174 108 W CB 0.871 30.381 29.460 0.085 0.000 1.427 108 W HN -0.437 7.702 8.180 -0.069 0.000 0.547 109 P HA 0.032 nan 4.420 nan 0.000 0.252 109 P C -1.699 175.757 177.300 0.261 0.000 1.727 109 P CA -0.256 62.969 63.100 0.210 0.000 1.134 109 P CB -1.268 30.538 31.700 0.177 0.000 1.876 110 V N 3.622 123.640 119.914 0.173 0.000 2.405 110 V HA -0.113 nan 4.120 nan 0.000 0.264 110 V C -0.036 176.136 176.094 0.130 0.000 1.048 110 V CA 0.291 62.673 62.300 0.137 0.000 0.966 110 V CB -0.674 31.078 31.823 -0.118 0.000 1.015 110 V HN -0.269 7.961 8.190 0.105 0.023 0.477 111 K N 8.117 128.629 120.400 0.187 0.000 2.287 111 K HA 0.274 nan 4.320 nan 0.000 0.199 111 K C -0.785 175.874 176.600 0.098 0.000 1.061 111 K CA -0.019 56.340 56.287 0.121 0.000 0.976 111 K CB 2.608 35.178 32.500 0.117 0.000 0.898 111 K HN 0.457 8.776 8.250 0.290 0.105 0.492 112 T N 0.637 115.277 114.554 0.143 0.000 2.971 112 T HA 0.555 nan 4.350 nan 0.000 0.304 112 T C -2.396 172.387 174.700 0.138 0.000 1.038 112 T CA 0.028 62.179 62.100 0.084 0.000 1.007 112 T CB 3.319 72.228 68.868 0.069 0.000 1.055 112 T HN -0.492 7.886 8.240 0.229 0.000 0.451 113 V N 0.700 120.626 119.914 0.020 0.000 2.448 113 V HA 0.921 nan 4.120 nan 0.000 0.295 113 V C -1.652 174.356 176.094 -0.143 0.000 1.025 113 V CA -2.959 59.373 62.300 0.052 0.000 0.859 113 V CB 1.721 33.566 31.823 0.037 0.000 0.988 113 V HN 0.909 9.060 8.190 -0.065 0.000 0.431 114 H N 7.357 126.368 119.070 -0.098 0.000 2.467 114 H HA 0.806 nan 4.556 nan 0.000 0.326 114 H C -1.061 174.096 175.328 -0.286 0.000 1.094 114 H CA -0.607 55.325 56.048 -0.192 0.000 1.253 114 H CB 1.923 31.613 29.762 -0.119 0.000 1.439 114 H HN 0.762 9.183 8.280 0.235 0.000 0.479 115 T N 0.290 114.623 114.554 -0.368 0.000 2.841 115 T HA 0.469 nan 4.350 nan 0.000 0.296 115 T C -1.753 172.713 174.700 -0.389 0.000 1.166 115 T CA -2.234 59.506 62.100 -0.601 0.000 1.007 115 T CB 2.777 71.033 68.868 -1.019 0.000 1.253 115 T HN 0.077 8.049 8.240 -0.446 0.000 0.511 116 D N -0.060 120.114 120.400 -0.376 0.000 2.451 116 D HA 0.031 nan 4.640 nan 0.000 0.259 116 D C -0.341 176.096 176.300 0.229 0.000 1.201 116 D CA -1.672 52.320 54.000 -0.014 0.000 1.028 116 D CB 0.911 41.727 40.800 0.028 0.000 1.095 116 D HN 0.265 8.224 8.370 -0.685 0.000 0.539 117 N N -2.479 116.384 118.700 0.272 0.000 2.375 117 N HA -0.052 nan 4.740 nan 0.000 0.220 117 N C 0.759 176.407 175.510 0.231 0.000 1.170 117 N CA -0.755 52.452 53.050 0.262 0.000 0.833 117 N CB -1.639 36.898 38.487 0.084 0.000 1.069 117 N HN 0.188 8.679 8.380 0.185 0.000 0.479 118 G N 0.081 109.091 108.800 0.349 0.000 2.544 118 G HA2 -0.013 nan 3.960 nan 0.000 0.242 118 G HA3 -0.013 nan 3.960 nan 0.000 0.242 118 G C 0.477 175.506 174.900 0.214 0.000 1.247 118 G CA -0.938 44.327 45.100 0.276 0.000 0.840 118 G HN -0.588 8.091 8.290 0.452 -0.119 0.578 119 S N 2.978 118.741 115.700 0.104 0.000 2.402 119 S HA -0.359 nan 4.470 nan 0.000 0.233 119 S C 1.695 176.317 174.600 0.036 0.000 1.030 119 S CA 3.641 61.877 58.200 0.059 0.000 1.003 119 S CB -0.140 63.076 63.200 0.027 0.000 0.813 119 S HN 0.402 8.764 8.310 0.087 0.000 0.477 120 N N 1.589 120.266 118.700 -0.038 0.000 2.244 120 N HA -0.238 nan 4.740 nan 0.000 0.183 120 N C 1.886 177.309 175.510 -0.144 0.000 1.016 120 N CA 2.312 55.267 53.050 -0.159 0.000 0.866 120 N CB -1.209 37.079 38.487 -0.332 0.000 0.980 120 N HN 0.091 8.434 8.380 -0.036 0.016 0.430 121 F N -0.397 119.625 119.950 0.121 0.000 2.293 121 F HA -0.009 nan 4.527 nan 0.000 0.297 121 F C 1.107 177.082 175.800 0.293 0.000 1.089 121 F CA 2.616 60.729 58.000 0.188 0.000 1.377 121 F CB 0.170 39.301 39.000 0.219 0.000 1.051 121 F HN -0.408 7.837 8.300 0.094 0.111 0.511 122 T N -6.422 108.358 114.554 0.376 0.000 3.107 122 T HA 0.071 nan 4.350 nan 0.000 0.249 122 T C 0.306 175.085 174.700 0.132 0.000 1.096 122 T CA -0.535 61.695 62.100 0.217 0.000 1.012 122 T CB 0.211 69.079 68.868 -0.001 0.000 0.977 122 T HN -0.217 8.206 8.240 0.305 0.000 0.527 123 S N 2.305 118.079 115.700 0.123 0.000 2.573 123 S HA -0.098 nan 4.470 nan 0.000 0.277 123 S C 1.319 175.967 174.600 0.080 0.000 1.346 123 S CA 1.345 59.588 58.200 0.072 0.000 1.034 123 S CB 1.156 64.381 63.200 0.042 0.000 0.879 123 S HN -0.629 7.591 8.310 0.139 0.173 0.528 124 T N 4.167 118.753 114.554 0.054 0.000 2.746 124 T HA -0.229 nan 4.350 nan 0.000 0.267 124 T C 2.061 176.797 174.700 0.059 0.000 1.039 124 T CA 5.291 67.423 62.100 0.054 0.000 1.142 124 T CB -0.243 68.646 68.868 0.036 0.000 0.866 124 T HN 0.368 8.632 8.240 0.039 0.000 0.444 125 T N 3.731 118.314 114.554 0.048 0.000 2.746 125 T HA -0.144 nan 4.350 nan 0.000 0.267 125 T C 1.715 176.455 174.700 0.068 0.000 1.039 125 T CA 3.721 65.847 62.100 0.044 0.000 1.142 125 T CB -0.543 68.340 68.868 0.025 0.000 0.866 125 T HN -0.007 8.256 8.240 0.038 0.000 0.444 126 V N 2.666 122.631 119.914 0.086 0.000 2.427 126 V HA -0.387 nan 4.120 nan 0.000 0.248 126 V C 1.472 177.647 176.094 0.134 0.000 1.051 126 V CA 4.294 66.665 62.300 0.118 0.000 1.048 126 V CB -0.805 31.111 31.823 0.154 0.000 0.666 126 V HN -0.458 7.779 8.190 0.078 0.000 0.456 127 K N -0.385 120.096 120.400 0.135 0.000 2.063 127 K HA -0.408 nan 4.320 nan 0.000 0.208 127 K C 1.920 178.591 176.600 0.118 0.000 1.048 127 K CA 3.608 59.976 56.287 0.135 0.000 0.928 127 K CB -0.186 32.388 32.500 0.123 0.000 0.713 127 K HN -0.146 8.181 8.250 0.128 0.000 0.442 128 A N -1.871 121.012 122.820 0.105 0.000 1.930 128 A HA -0.187 nan 4.320 nan 0.000 0.217 128 A C 1.936 179.608 177.584 0.147 0.000 1.175 128 A CA 2.860 54.964 52.037 0.112 0.000 0.627 128 A CB -0.899 18.151 19.000 0.082 0.000 0.815 128 A HN 0.067 8.273 8.150 0.093 0.000 0.443 129 A N -1.720 121.174 122.820 0.123 0.000 1.902 129 A HA -0.335 nan 4.320 nan 0.000 0.217 129 A C 1.815 179.516 177.584 0.195 0.000 1.181 129 A CA 3.254 55.375 52.037 0.140 0.000 0.623 129 A CB -0.727 18.330 19.000 0.096 0.000 0.818 129 A HN 0.111 8.322 8.150 0.102 0.000 0.443 130 C N -1.723 117.668 119.300 0.151 0.000 2.440 130 C HA -0.304 nan 4.460 nan 0.000 0.278 130 C C 2.252 177.317 174.990 0.126 0.000 1.295 130 C CA 4.172 63.266 59.018 0.127 0.000 1.738 130 C CB -2.141 25.658 27.740 0.098 0.000 1.987 130 C HN -0.007 8.305 8.230 0.136 0.000 0.492 131 E N -0.003 120.279 120.200 0.137 0.000 2.031 131 E HA -0.310 nan 4.350 nan 0.000 0.193 131 E C 2.648 179.326 176.600 0.129 0.000 0.994 131 E CA 3.641 60.109 56.400 0.114 0.000 0.800 131 E CB -0.274 29.496 29.700 0.117 0.000 0.752 131 E HN -0.361 8.008 8.360 0.142 0.075 0.447 132 W N 1.249 122.561 121.300 0.020 0.000 2.338 132 W HA -0.302 nan 4.660 nan 0.000 0.304 132 W C 1.359 177.882 176.519 0.007 0.000 1.212 132 W CA 3.101 60.454 57.345 0.014 0.000 1.264 132 W CB 0.316 29.785 29.460 0.015 0.000 1.142 132 W HN 0.105 8.491 8.180 0.343 0.000 0.512 133 A N -5.650 117.340 122.820 0.283 0.000 2.238 133 A HA 0.161 nan 4.320 nan 0.000 0.208 133 A C -0.131 177.449 177.584 -0.008 0.000 1.177 133 A CA -0.126 51.993 52.037 0.136 0.000 0.804 133 A CB 0.150 19.296 19.000 0.244 0.000 0.823 133 A HN -0.333 8.034 8.150 0.362 0.000 0.482 134 G N -2.113 106.678 108.800 -0.014 0.000 2.225 134 G HA2 -0.326 nan 3.960 nan 0.000 0.264 134 G HA3 -0.326 nan 3.960 nan 0.000 0.264 134 G C -0.455 174.452 174.900 0.010 0.000 1.060 134 G CA 0.198 45.284 45.100 -0.023 0.000 0.833 134 G HN -0.589 7.534 8.290 0.013 0.175 0.498 135 I N -0.467 120.123 120.570 0.033 0.000 2.377 135 I HA -0.002 nan 4.170 nan 0.000 0.293 135 I C -1.183 174.949 176.117 0.025 0.000 0.987 135 I CA -0.786 60.535 61.300 0.034 0.000 1.185 135 I CB 1.304 39.328 38.000 0.040 0.000 1.341 135 I HN -0.059 8.075 8.210 0.048 0.106 0.455 136 K N 7.183 127.589 120.400 0.010 0.000 2.234 136 K HA 0.160 nan 4.320 nan 0.000 0.282 136 K C -1.183 175.375 176.600 -0.070 0.000 1.039 136 K CA -0.848 55.431 56.287 -0.014 0.000 0.928 136 K CB 1.156 33.647 32.500 -0.016 0.000 1.039 136 K HN 0.560 8.714 8.250 0.019 0.107 0.470 137 Q N 2.744 122.492 119.800 -0.086 0.000 2.256 137 Q HA 0.401 nan 4.340 nan 0.000 0.257 137 Q C -0.778 175.037 176.000 -0.309 0.000 0.936 137 Q CA -0.691 54.972 55.803 -0.234 0.000 0.903 137 Q CB 1.907 30.526 28.738 -0.197 0.000 1.263 137 Q HN 0.331 8.586 8.270 -0.026 0.000 0.440 138 E N 2.758 122.629 120.200 -0.548 0.000 2.248 138 E HA 0.356 nan 4.350 nan 0.000 0.267 138 E C -1.147 175.150 176.600 -0.505 0.000 0.877 138 E CA -1.015 55.118 56.400 -0.444 0.000 0.759 138 E CB 2.521 31.787 29.700 -0.723 0.000 1.182 138 E HN 0.287 8.261 8.360 -0.643 0.000 0.418 139 F N 1.515 121.425 119.950 -0.067 0.000 2.740 139 F HA 0.102 nan 4.527 nan 0.000 0.304 139 F C 0.043 175.845 175.800 0.005 0.000 1.098 139 F CA 0.343 58.326 58.000 -0.028 0.000 1.258 139 F CB 1.278 40.271 39.000 -0.012 0.000 1.061 139 F HN 0.425 8.842 8.300 0.195 0.000 0.598 140 G N 0.148 109.057 108.800 0.183 0.000 2.752 140 G HA2 -0.342 nan 3.960 nan 0.000 0.234 140 G HA3 -0.342 nan 3.960 nan 0.000 0.234 140 G C -0.486 174.477 174.900 0.105 0.000 1.367 140 G CA -0.690 44.484 45.100 0.125 0.000 0.879 140 G HN -0.518 7.874 8.290 0.170 0.000 0.563 141 I N 2.267 122.879 120.570 0.070 0.000 2.588 141 I HA -0.083 nan 4.170 nan 0.000 0.283 141 I C -0.660 175.489 176.117 0.054 0.000 1.119 141 I CA -1.173 60.157 61.300 0.051 0.000 1.419 141 I CB -0.349 37.672 38.000 0.035 0.000 1.394 141 I HN 0.059 8.307 8.210 0.063 0.000 0.562 152 E N 2.925 123.108 120.200 -0.029 0.000 2.301 152 E HA -0.287 nan 4.350 nan 0.000 0.202 152 E C 1.213 177.804 176.600 -0.015 0.000 1.017 152 E CA 2.426 58.817 56.400 -0.016 0.000 0.831 152 E CB -0.853 28.843 29.700 -0.007 0.000 0.742 152 E HN 0.312 8.654 8.360 -0.030 0.000 0.491 153 S N -1.787 113.902 115.700 -0.019 0.000 2.607 153 S HA -0.136 nan 4.470 nan 0.000 0.224 153 S C 0.556 175.148 174.600 -0.013 0.000 0.969 153 S CA 2.064 60.256 58.200 -0.012 0.000 0.927 153 S CB -0.478 62.713 63.200 -0.014 0.000 0.772 153 S HN -0.088 8.154 8.310 -0.026 0.053 0.533 154 M N -1.032 118.549 119.600 -0.031 0.000 2.638 154 M HA 0.119 nan 4.480 nan 0.000 0.256 154 M C 0.658 176.919 176.300 -0.065 0.000 1.282 154 M CA 0.987 56.249 55.300 -0.063 0.000 1.155 154 M CB 1.498 34.039 32.600 -0.098 0.000 1.345 154 M HN 0.225 8.282 8.290 -0.032 0.214 0.523 155 N N 0.679 119.355 118.700 -0.039 0.000 2.244 155 N HA -0.286 nan 4.740 nan 0.000 0.183 155 N C 2.062 177.566 175.510 -0.011 0.000 1.016 155 N CA 3.239 56.273 53.050 -0.026 0.000 0.866 155 N CB -0.319 38.162 38.487 -0.010 0.000 0.980 155 N HN -0.370 7.897 8.380 -0.033 0.094 0.430 156 K N -0.324 120.074 120.400 -0.004 0.000 2.103 156 K HA -0.220 nan 4.320 nan 0.000 0.204 156 K C 1.669 178.277 176.600 0.012 0.000 1.052 156 K CA 3.183 59.474 56.287 0.008 0.000 0.945 156 K CB -0.412 32.093 32.500 0.010 0.000 0.722 156 K HN -0.619 7.613 8.250 -0.007 0.013 0.443 157 E N 0.965 121.172 120.200 0.012 0.000 2.047 157 E HA -0.250 nan 4.350 nan 0.000 0.191 157 E C 2.080 178.701 176.600 0.035 0.000 0.987 157 E CA 2.416 58.837 56.400 0.035 0.000 0.799 157 E CB -0.744 28.991 29.700 0.059 0.000 0.752 157 E HN -0.393 7.890 8.360 0.001 0.078 0.449 158 L N -0.823 120.396 121.223 -0.008 0.000 2.046 158 L HA -0.304 nan 4.340 nan 0.000 0.208 158 L C 1.710 178.588 176.870 0.014 0.000 1.077 158 L CA 3.219 58.053 54.840 -0.011 0.000 0.747 158 L CB -0.097 41.928 42.059 -0.058 0.000 0.896 158 L HN 0.290 8.391 8.230 -0.035 0.108 0.432 159 K N -2.344 118.063 120.400 0.011 0.000 2.209 159 K HA -0.391 nan 4.320 nan 0.000 0.204 159 K C 2.364 178.979 176.600 0.026 0.000 1.048 159 K CA 3.474 59.772 56.287 0.019 0.000 0.940 159 K CB -0.436 32.075 32.500 0.018 0.000 0.729 159 K HN -0.466 7.786 8.250 0.003 0.000 0.451 160 K N 0.346 120.764 120.400 0.030 0.000 2.007 160 K HA -0.230 nan 4.320 nan 0.000 0.206 160 K C 2.253 178.876 176.600 0.039 0.000 1.047 160 K CA 3.135 59.442 56.287 0.033 0.000 0.937 160 K CB -0.070 32.451 32.500 0.036 0.000 0.718 160 K HN -0.611 7.521 8.250 0.029 0.135 0.438 161 I N -0.485 120.116 120.570 0.051 0.000 2.286 161 I HA -0.482 nan 4.170 nan 0.000 0.248 161 I C 2.095 178.242 176.117 0.051 0.000 1.115 161 I CA 3.911 65.247 61.300 0.060 0.000 1.392 161 I CB -0.027 38.026 38.000 0.089 0.000 1.065 161 I HN -0.342 7.902 8.210 0.056 0.000 0.418 162 I N -1.116 119.480 120.570 0.044 0.000 2.394 162 I HA -0.501 nan 4.170 nan 0.000 0.251 162 I C 2.121 178.256 176.117 0.031 0.000 1.136 162 I CA 3.801 65.123 61.300 0.037 0.000 1.425 162 I CB -0.636 37.383 38.000 0.032 0.000 1.079 162 I HN 0.187 8.412 8.210 0.042 0.010 0.425 163 G N -1.758 107.059 108.800 0.029 0.000 2.402 163 G HA2 -0.303 nan 3.960 nan 0.000 0.216 163 G HA3 -0.303 nan 3.960 nan 0.000 0.216 163 G C 2.001 176.914 174.900 0.022 0.000 1.162 163 G CA 1.483 46.597 45.100 0.023 0.000 0.777 163 G HN -0.510 7.689 8.290 0.030 0.109 0.539 164 Q N 1.341 121.157 119.800 0.026 0.000 2.096 164 Q HA -0.249 nan 4.340 nan 0.000 0.204 164 Q C 1.874 177.887 176.000 0.022 0.000 0.982 164 Q CA 2.796 58.614 55.803 0.025 0.000 0.850 164 Q CB 0.210 28.967 28.738 0.031 0.000 0.901 164 Q HN -0.166 8.050 8.270 0.030 0.072 0.422 165 V N -7.826 112.103 119.914 0.025 0.000 3.483 165 V HA 0.406 nan 4.120 nan 0.000 0.301 165 V C 0.988 177.090 176.094 0.013 0.000 1.389 165 V CA -0.884 61.427 62.300 0.018 0.000 1.101 165 V CB -0.265 31.572 31.823 0.023 0.000 0.971 165 V HN -0.174 8.034 8.190 0.031 0.000 0.434 166 R N 2.602 123.111 120.500 0.014 0.000 2.139 166 R HA -0.328 nan 4.340 nan 0.000 0.243 166 R C 1.147 177.446 176.300 -0.000 0.000 1.145 166 R CA 2.749 58.856 56.100 0.011 0.000 0.976 166 R CB -0.793 29.515 30.300 0.013 0.000 0.866 166 R HN -0.281 7.836 8.270 0.017 0.163 0.449 167 D N -2.961 117.437 120.400 -0.003 0.000 2.349 167 D HA -0.043 nan 4.640 nan 0.000 0.224 167 D C 1.027 177.317 176.300 -0.017 0.000 1.029 167 D CA 1.381 55.374 54.000 -0.012 0.000 0.879 167 D CB -1.394 39.401 40.800 -0.009 0.000 0.906 167 D HN 0.139 8.485 8.370 0.001 0.025 0.528 168 Q N -1.729 118.062 119.800 -0.013 0.000 2.403 168 Q HA 0.013 nan 4.340 nan 0.000 0.203 168 Q C -0.668 175.318 176.000 -0.023 0.000 0.932 168 Q CA 0.126 55.918 55.803 -0.018 0.000 0.945 168 Q CB 0.359 29.088 28.738 -0.015 0.000 1.045 168 Q HN -0.015 8.061 8.270 -0.008 0.190 0.511 169 A N -1.525 121.279 122.820 -0.027 0.000 2.606 169 A HA 0.206 nan 4.320 nan 0.000 0.293 169 A C -1.368 176.168 177.584 -0.080 0.000 1.082 169 A CA -0.564 51.451 52.037 -0.037 0.000 0.685 169 A CB 1.726 20.725 19.000 -0.003 0.000 1.284 169 A HN -0.775 7.302 8.150 -0.026 0.058 0.408 170 E N -0.609 119.488 120.200 -0.171 0.000 2.112 170 E HA -0.152 nan 4.350 nan 0.000 0.190 170 E C -0.279 176.091 176.600 -0.384 0.000 0.979 170 E CA 1.642 57.837 56.400 -0.341 0.000 0.814 170 E CB 0.385 29.748 29.700 -0.561 0.000 0.762 170 E HN 0.468 8.739 8.360 -0.149 0.000 0.460 171 H N -2.355 116.720 119.070 0.008 0.000 2.499 171 H HA 0.170 nan 4.556 nan 0.000 0.340 171 H C 0.340 175.675 175.328 0.013 0.000 1.148 171 H CA -1.593 54.461 56.048 0.011 0.000 1.215 171 H CB 1.309 31.078 29.762 0.012 0.000 1.529 171 H HN -0.338 7.848 8.280 -0.157 0.000 0.510 172 L N 3.208 124.512 121.223 0.135 0.000 2.042 172 L HA -0.384 nan 4.340 nan 0.000 0.210 172 L C 0.956 177.873 176.870 0.080 0.000 1.076 172 L CA 3.018 57.907 54.840 0.081 0.000 0.749 172 L CB -0.041 42.055 42.059 0.061 0.000 0.893 172 L HN 0.522 8.838 8.230 0.145 0.000 0.432 173 K N -4.981 115.473 120.400 0.090 0.000 2.103 173 K HA -0.332 nan 4.320 nan 0.000 0.207 173 K C 2.025 178.670 176.600 0.075 0.000 1.048 173 K CA 3.125 59.452 56.287 0.067 0.000 0.930 173 K CB -1.193 31.332 32.500 0.043 0.000 0.716 173 K HN 0.279 8.593 8.250 0.106 0.000 0.444 174 T N 1.734 116.346 114.554 0.098 0.000 2.770 174 T HA -0.155 nan 4.350 nan 0.000 0.263 174 T C 1.809 176.545 174.700 0.061 0.000 1.039 174 T CA 3.728 65.878 62.100 0.083 0.000 1.142 174 T CB -0.604 68.326 68.868 0.104 0.000 0.868 174 T HN -0.637 7.579 8.240 0.136 0.106 0.435 175 A N 1.028 123.882 122.820 0.057 0.000 1.940 175 A HA -0.235 nan 4.320 nan 0.000 0.219 175 A C 1.761 179.376 177.584 0.052 0.000 1.176 175 A CA 3.094 55.157 52.037 0.043 0.000 0.631 175 A CB -0.890 18.131 19.000 0.036 0.000 0.814 175 A HN -0.361 7.830 8.150 0.068 0.000 0.446 176 V N -0.625 119.323 119.914 0.056 0.000 2.287 176 V HA -0.506 nan 4.120 nan 0.000 0.248 176 V C 2.624 178.763 176.094 0.076 0.000 1.053 176 V CA 4.690 67.025 62.300 0.057 0.000 1.027 176 V CB -1.033 30.820 31.823 0.051 0.000 0.646 176 V HN 0.441 8.653 8.190 0.057 0.012 0.447 177 Q N -1.982 117.868 119.800 0.083 0.000 2.119 177 Q HA -0.291 nan 4.340 nan 0.000 0.201 177 Q C 2.618 178.695 176.000 0.128 0.000 0.972 177 Q CA 2.401 58.269 55.803 0.108 0.000 0.847 177 Q CB -0.676 28.121 28.738 0.099 0.000 0.903 177 Q HN -0.578 7.737 8.270 0.074 0.000 0.433 178 M N -0.407 119.242 119.600 0.082 0.000 2.117 178 M HA -0.408 nan 4.480 nan 0.000 0.262 178 M C 1.987 178.370 176.300 0.138 0.000 1.065 178 M CA 4.002 59.339 55.300 0.061 0.000 1.114 178 M CB -0.246 32.356 32.600 0.004 0.000 1.361 178 M HN -0.020 8.233 8.290 0.062 0.074 0.408 179 A N -0.311 122.578 122.820 0.115 0.000 1.930 179 A HA -0.194 nan 4.320 nan 0.000 0.217 179 A C 2.047 179.729 177.584 0.163 0.000 1.175 179 A CA 3.315 55.427 52.037 0.125 0.000 0.627 179 A CB -0.951 18.099 19.000 0.084 0.000 0.815 179 A HN 0.219 8.422 8.150 0.089 0.000 0.443 180 V N 0.338 120.343 119.914 0.151 0.000 2.358 180 V HA -0.417 nan 4.120 nan 0.000 0.246 180 V C 1.269 177.482 176.094 0.199 0.000 1.047 180 V CA 4.443 66.825 62.300 0.138 0.000 1.035 180 V CB -1.022 30.861 31.823 0.101 0.000 0.658 180 V HN -0.139 8.046 8.190 0.135 0.086 0.452 181 F N 0.866 120.864 119.950 0.080 0.000 2.069 181 F HA -0.484 nan 4.527 nan 0.000 0.298 181 F C 1.474 177.320 175.800 0.077 0.000 1.113 181 F CA 3.924 61.974 58.000 0.083 0.000 1.214 181 F CB 0.261 39.303 39.000 0.069 0.000 0.978 181 F HN -0.276 8.233 8.300 0.349 0.000 0.474 182 I N -1.831 118.995 120.570 0.426 0.000 2.163 182 I HA -0.720 nan 4.170 nan 0.000 0.243 182 I C 1.729 177.916 176.117 0.117 0.000 1.085 182 I CA 4.545 66.005 61.300 0.267 0.000 1.347 182 I CB -0.397 37.727 38.000 0.207 0.000 1.044 182 I HN 0.143 8.612 8.210 0.431 0.000 0.408 183 H N 0.320 119.427 119.070 0.061 0.000 2.319 183 H HA -0.388 nan 4.556 nan 0.000 0.299 183 H C 2.338 177.660 175.328 -0.011 0.000 1.092 183 H CA 4.331 60.388 56.048 0.015 0.000 1.302 183 H CB 0.169 29.928 29.762 -0.004 0.000 1.373 183 H HN 0.094 8.522 8.280 0.246 0.000 0.497 184 N N -2.119 116.593 118.700 0.020 0.000 2.331 184 N HA -0.185 nan 4.740 nan 0.000 0.180 184 N C 2.012 177.473 175.510 -0.081 0.000 1.019 184 N CA 2.464 55.511 53.050 -0.005 0.000 0.881 184 N CB -0.179 38.346 38.487 0.063 0.000 0.972 184 N HN -0.014 8.430 8.380 0.106 0.000 0.435 185 K N -2.336 117.974 120.400 -0.150 0.000 2.323 185 K HA 0.041 nan 4.320 nan 0.000 0.197 185 K C 0.563 177.110 176.600 -0.088 0.000 1.043 185 K CA -0.600 55.592 56.287 -0.158 0.000 0.997 185 K CB 0.110 32.447 32.500 -0.271 0.000 0.807 185 K HN -0.380 7.757 8.250 -0.142 0.028 0.497 186 K N 2.446 122.790 120.400 -0.093 0.000 2.448 186 K HA -0.232 nan 4.320 nan 0.000 0.278 186 K C -0.683 175.874 176.600 -0.072 0.000 1.009 186 K CA 0.860 57.101 56.287 -0.077 0.000 0.995 186 K CB 0.813 33.252 32.500 -0.103 0.000 0.917 186 K HN -0.508 7.674 8.250 -0.115 0.000 0.481 187 R N 2.946 123.420 120.500 -0.043 0.000 2.589 187 R HA 0.216 nan 4.340 nan 0.000 0.293 187 R C -0.598 175.688 176.300 -0.024 0.000 0.963 187 R CA -1.848 54.235 56.100 -0.029 0.000 0.905 187 R CB 2.075 32.360 30.300 -0.025 0.000 1.144 187 R HN 0.177 8.428 8.270 -0.032 0.000 0.459 188 K N 3.899 124.290 120.400 -0.015 0.000 2.430 188 K HA -0.228 nan 4.320 nan 0.000 0.280 188 K C 0.862 177.458 176.600 -0.007 0.000 1.063 188 K CA 1.456 57.737 56.287 -0.011 0.000 1.071 188 K CB 0.132 32.630 32.500 -0.003 0.000 0.899 188 K HN 0.867 9.113 8.250 -0.006 0.000 0.473 189 G N 4.580 113.376 108.800 -0.006 0.000 2.155 189 G HA2 -0.332 nan 3.960 nan 0.000 0.257 189 G HA3 -0.332 nan 3.960 nan 0.000 0.257 189 G C 0.174 175.072 174.900 -0.004 0.000 0.983 189 G CA -0.028 45.070 45.100 -0.003 0.000 0.676 189 G HN 0.593 8.879 8.290 -0.008 0.000 0.528 190 G N -0.175 108.622 108.800 -0.006 0.000 2.212 190 G HA2 -0.486 nan 3.960 nan 0.000 0.267 190 G HA3 -0.486 nan 3.960 nan 0.000 0.267 190 G C -0.601 174.295 174.900 -0.008 0.000 1.002 190 G CA 0.658 45.754 45.100 -0.006 0.000 0.729 190 G HN 0.080 8.227 8.290 -0.009 0.137 0.517 191 I N 0.152 120.716 120.570 -0.011 0.000 2.529 191 I HA 0.023 nan 4.170 nan 0.000 0.284 191 I C 0.310 176.415 176.117 -0.019 0.000 1.088 191 I CA -0.328 60.964 61.300 -0.014 0.000 1.062 191 I CB 1.230 39.225 38.000 -0.009 0.000 1.218 191 I HN -0.902 7.259 8.210 -0.010 0.043 0.442 192 G N 6.514 115.294 108.800 -0.032 0.000 2.752 192 G HA2 -0.375 nan 3.960 nan 0.000 0.234 192 G HA3 -0.375 nan 3.960 nan 0.000 0.234 192 G C -0.928 173.945 174.900 -0.045 0.000 1.367 192 G CA -0.929 44.143 45.100 -0.048 0.000 0.879 192 G HN 0.320 8.590 8.290 -0.034 0.000 0.563 193 G N -3.121 105.644 108.800 -0.058 0.000 2.741 193 G HA2 -0.274 nan 3.960 nan 0.000 0.222 193 G HA3 -0.274 nan 3.960 nan 0.000 0.222 193 G C -1.703 173.157 174.900 -0.066 0.000 1.364 193 G CA -0.382 44.718 45.100 0.001 0.000 0.866 193 G HN -0.228 8.015 8.290 -0.078 0.000 0.555 194 Y N -0.181 120.105 120.300 -0.023 0.000 2.419 194 Y HA 0.257 nan 4.550 nan 0.000 0.328 194 Y C -0.420 175.460 175.900 -0.034 0.000 1.162 194 Y CA -1.141 56.944 58.100 -0.026 0.000 1.174 194 Y CB 2.256 40.702 38.460 -0.024 0.000 1.228 194 Y HN -0.014 8.468 8.280 0.337 0.000 0.473 195 S N 0.337 116.112 115.700 0.125 0.000 2.713 195 S HA 0.397 nan 4.470 nan 0.000 0.283 195 S C 0.372 175.010 174.600 0.065 0.000 1.161 195 S CA -1.699 56.526 58.200 0.043 0.000 0.999 195 S CB 2.619 65.819 63.200 0.001 0.000 1.039 195 S HN -0.119 8.486 8.310 0.134 -0.214 0.548 196 A N 1.046 123.880 122.820 0.023 0.000 1.933 196 A HA -0.231 nan 4.320 nan 0.000 0.218 196 A C 1.908 179.574 177.584 0.138 0.000 1.175 196 A CA 3.180 55.261 52.037 0.073 0.000 0.628 196 A CB -0.506 18.547 19.000 0.089 0.000 0.814 196 A HN 0.980 9.107 8.150 -0.039 0.000 0.444 197 G N -3.091 105.805 108.800 0.160 0.000 2.432 197 G HA2 -0.326 nan 3.960 nan 0.000 0.219 197 G HA3 -0.326 nan 3.960 nan 0.000 0.219 197 G C 1.457 176.404 174.900 0.078 0.000 1.135 197 G CA 1.827 47.036 45.100 0.182 0.000 0.767 197 G HN -0.014 8.326 8.290 0.103 0.012 0.550 198 E N 1.191 121.447 120.200 0.094 0.000 2.170 198 E HA -0.155 nan 4.350 nan 0.000 0.191 198 E C 2.506 179.163 176.600 0.095 0.000 0.981 198 E CA 2.407 58.890 56.400 0.138 0.000 0.830 198 E CB -0.069 29.782 29.700 0.252 0.000 0.775 198 E HN -0.580 7.711 8.360 0.099 0.128 0.470 199 R N -0.307 120.217 120.500 0.039 0.000 2.096 199 R HA -0.277 nan 4.340 nan 0.000 0.235 199 R C 2.438 178.665 176.300 -0.121 0.000 1.127 199 R CA 3.436 59.488 56.100 -0.080 0.000 0.968 199 R CB -0.001 30.257 30.300 -0.070 0.000 0.861 199 R HN 0.041 8.274 8.270 0.074 0.081 0.440 200 I N -0.608 119.857 120.570 -0.176 0.000 2.202 200 I HA -0.324 nan 4.170 nan 0.000 0.242 200 I C 1.200 177.158 176.117 -0.264 0.000 1.091 200 I CA 3.545 64.610 61.300 -0.392 0.000 1.368 200 I CB 0.388 37.871 38.000 -0.862 0.000 1.058 200 I HN -0.191 7.942 8.210 -0.128 0.000 0.410 201 V N -3.291 116.559 119.914 -0.107 0.000 2.490 201 V HA -0.471 nan 4.120 nan 0.000 0.250 201 V C 1.443 177.538 176.094 0.001 0.000 1.061 201 V CA 3.279 65.595 62.300 0.026 0.000 1.064 201 V CB -1.256 30.616 31.823 0.082 0.000 0.670 201 V HN -0.607 7.526 8.190 -0.095 0.000 0.461 202 D N 0.751 121.135 120.400 -0.027 0.000 2.097 202 D HA -0.249 nan 4.640 nan 0.000 0.197 202 D C 1.749 178.015 176.300 -0.057 0.000 0.984 202 D CA 3.155 57.132 54.000 -0.039 0.000 0.826 202 D CB 0.185 40.931 40.800 -0.091 0.000 0.973 202 D HN -0.537 7.796 8.370 -0.036 0.016 0.460 203 I N -0.062 120.460 120.570 -0.081 0.000 2.179 203 I HA -0.517 nan 4.170 nan 0.000 0.242 203 I C 2.165 178.264 176.117 -0.030 0.000 1.088 203 I CA 4.070 65.334 61.300 -0.061 0.000 1.357 203 I CB 0.182 38.151 38.000 -0.052 0.000 1.051 203 I HN -0.392 7.756 8.210 -0.104 0.000 0.409 204 I N -1.247 119.301 120.570 -0.036 0.000 2.315 204 I HA -0.531 nan 4.170 nan 0.000 0.248 204 I C 1.492 177.626 176.117 0.028 0.000 1.117 204 I CA 4.006 65.315 61.300 0.014 0.000 1.404 204 I CB -0.323 37.708 38.000 0.053 0.000 1.071 204 I HN -0.090 8.073 8.210 -0.079 0.000 0.419 205 A N -0.571 122.261 122.820 0.019 0.000 1.873 205 A HA -0.276 nan 4.320 nan 0.000 0.215 205 A C 1.276 178.866 177.584 0.009 0.000 1.186 205 A CA 3.373 55.422 52.037 0.019 0.000 0.616 205 A CB -0.565 18.447 19.000 0.019 0.000 0.823 205 A HN -0.009 8.041 8.150 0.011 0.106 0.442 206 T N -5.754 108.799 114.554 -0.001 0.000 2.962 206 T HA -0.169 nan 4.350 nan 0.000 0.270 206 T C 2.330 177.029 174.700 -0.001 0.000 1.088 206 T CA 2.429 64.526 62.100 -0.005 0.000 1.127 206 T CB -0.064 68.793 68.868 -0.018 0.000 0.883 206 T HN -0.311 7.924 8.240 -0.008 0.000 0.493 207 D N 2.610 123.012 120.400 0.005 0.000 2.162 207 D HA -0.040 nan 4.640 nan 0.000 0.203 207 D C 1.412 177.722 176.300 0.016 0.000 0.967 207 D CA 2.162 56.169 54.000 0.011 0.000 0.840 207 D CB 0.295 41.107 40.800 0.021 0.000 0.972 207 D HN -0.417 7.821 8.370 0.005 0.135 0.482 208 I N -4.850 115.732 120.570 0.019 0.000 3.241 208 I HA -0.104 nan 4.170 nan 0.000 0.280 208 I C -0.620 175.504 176.117 0.011 0.000 1.320 208 I CA 0.957 62.268 61.300 0.018 0.000 1.413 208 I CB -0.378 37.634 38.000 0.021 0.000 1.060 208 I HN -0.483 7.739 8.210 0.021 0.000 0.500 209 Q N 0.000 119.805 119.800 0.008 0.000 2.315 209 Q HA 0.000 nan 4.340 nan 0.000 0.214 209 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 209 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 209 Q HN 0.000 8.191 8.270 0.008 0.084 0.481