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_A DATA FIRST_RESID 57 DATA SEQUENCE SPGIWQLDCT HLEGKVILVA VHVASGYIEA EVIPAETGQE TAYFLLKLAG DATA SEQUENCE RWPVKTVHTD NGSNFTSTTV KAACWWAGIK QEFGXXXXXX XXXXIESMNK DATA SEQUENCE ELKKIIGQVR DQAEHLKTAV QMAVFIHNHK RKGGIGGYSA GERIVDIIAT DATA SEQUENCE DI 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 0.000 174.532 174.600 -0.114 0.000 1.055 57 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 57 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 58 P HA 0.048 nan 4.420 nan 0.000 0.222 58 P C 1.120 178.532 177.300 0.186 0.000 1.142 58 P CA 1.449 64.597 63.100 0.080 0.000 0.788 58 P CB -0.315 31.438 31.700 0.088 0.000 0.767 59 G N -0.944 107.924 108.800 0.113 0.000 3.233 59 G HA2 0.224 4.150 3.960 -0.057 0.000 0.234 59 G HA3 0.224 4.150 3.960 -0.057 0.000 0.234 59 G C 0.538 175.588 174.900 0.251 0.000 1.137 59 G CA -0.201 45.031 45.100 0.220 0.000 0.763 59 G HN 0.209 nan 8.290 nan 0.000 0.549 60 I N 0.590 121.181 120.570 0.035 0.000 2.353 60 I HA 0.453 4.589 4.170 -0.057 0.000 0.293 60 I C -0.760 175.282 176.117 -0.125 0.000 0.992 60 I CA -0.748 60.568 61.300 0.027 0.000 1.268 60 I CB 1.159 39.102 38.000 -0.096 0.000 1.387 60 I HN -0.001 nan 8.210 nan 0.000 0.478 61 W N 4.117 125.408 121.300 -0.015 0.000 2.962 61 W HA 0.542 5.172 4.660 -0.051 0.000 0.341 61 W C -0.670 175.836 176.519 -0.021 0.000 1.155 61 W CA -0.465 56.872 57.345 -0.014 0.000 1.165 61 W CB 1.187 30.685 29.460 0.063 0.000 1.435 61 W HN 0.282 nan 8.180 nan 0.000 0.546 62 Q N 1.911 121.832 119.800 0.202 0.000 2.337 62 Q HA 0.589 4.894 4.340 -0.057 0.000 0.270 62 Q C -0.952 175.083 176.000 0.059 0.000 1.043 62 Q CA -0.866 54.976 55.803 0.065 0.000 0.794 62 Q CB 2.516 31.234 28.738 -0.033 0.000 1.281 62 Q HN 0.213 nan 8.270 nan 0.000 0.446 63 L N 1.315 122.487 121.223 -0.084 0.000 2.319 63 L HA 0.690 4.996 4.340 -0.057 0.000 0.267 63 L C -0.690 175.983 176.870 -0.328 0.000 1.011 63 L CA -0.608 54.149 54.840 -0.138 0.000 0.818 63 L CB 1.921 43.888 42.059 -0.154 0.000 1.316 63 L HN 0.712 nan 8.230 nan 0.000 0.432 64 D N -0.422 119.914 120.400 -0.107 0.000 2.728 64 D HA 0.289 4.895 4.640 -0.057 0.000 0.249 64 D C -1.752 174.655 176.300 0.178 0.000 1.225 64 D CA -0.170 53.850 54.000 0.034 0.000 0.748 64 D CB 1.779 42.562 40.800 -0.029 0.000 1.326 64 D HN 0.449 nan 8.370 nan 0.000 0.426 65 C N 1.029 120.454 119.300 0.208 0.000 2.376 65 C HA 0.904 5.330 4.460 -0.057 0.000 0.335 65 C C 0.051 174.903 174.990 -0.231 0.000 1.229 65 C CA -0.239 58.762 59.018 -0.029 0.000 1.867 65 C CB 1.084 28.801 27.740 -0.039 0.000 2.319 65 C HN 0.517 nan 8.230 nan 0.000 0.515 66 T N 2.125 116.441 114.554 -0.397 0.000 2.906 66 T HA 0.550 4.866 4.350 -0.057 0.000 0.295 66 T C -1.344 172.936 174.700 -0.699 0.000 1.075 66 T CA -0.415 61.393 62.100 -0.487 0.000 1.005 66 T CB 0.825 69.577 68.868 -0.193 0.000 1.136 66 T HN 0.773 nan 8.240 nan 0.000 0.498 67 H N 2.270 121.343 119.070 0.004 0.000 2.572 67 H HA 0.801 5.323 4.556 -0.056 0.000 0.359 67 H C -1.094 174.236 175.328 0.004 0.000 1.134 67 H CA -0.746 55.303 56.048 0.002 0.000 1.187 67 H CB 2.001 31.764 29.762 0.002 0.000 1.597 67 H HN 0.369 nan 8.280 nan 0.000 0.524 68 L N 0.930 122.218 121.223 0.107 0.000 2.545 68 L HA 0.140 4.446 4.340 -0.057 0.000 0.258 68 L C -0.005 176.901 176.870 0.060 0.000 0.942 68 L CA -0.144 54.734 54.840 0.064 0.000 0.855 68 L CB 1.692 43.771 42.059 0.033 0.000 1.374 68 L HN 0.832 nan 8.230 nan 0.000 0.411 69 E N 3.016 123.245 120.200 0.047 0.000 2.328 69 E HA -0.235 4.081 4.350 -0.057 0.000 0.233 69 E C 0.990 177.615 176.600 0.041 0.000 1.219 69 E CA 0.906 57.329 56.400 0.039 0.000 0.717 69 E CB -1.241 28.482 29.700 0.038 0.000 1.210 69 E HN 1.217 nan 8.360 nan 0.000 0.381 70 G N -0.164 108.662 108.800 0.043 0.000 2.187 70 G HA2 -0.391 3.535 3.960 -0.057 0.000 0.261 70 G HA3 -0.391 3.535 3.960 -0.057 0.000 0.261 70 G C 0.181 175.108 174.900 0.045 0.000 1.000 70 G CA 1.245 46.364 45.100 0.032 0.000 0.718 70 G HN 0.318 nan 8.290 nan 0.000 0.519 71 K N -1.318 119.125 120.400 0.072 0.000 2.352 71 K HA 0.728 5.014 4.320 -0.057 0.000 0.240 71 K C -0.237 176.443 176.600 0.132 0.000 1.017 71 K CA -0.903 55.431 56.287 0.078 0.000 0.851 71 K CB 2.444 34.977 32.500 0.055 0.000 1.261 71 K HN 0.026 nan 8.250 nan 0.000 0.451 72 V N 2.662 122.639 119.914 0.105 0.000 2.459 72 V HA 0.450 4.536 4.120 -0.057 0.000 0.295 72 V C -0.462 175.619 176.094 -0.022 0.000 1.029 72 V CA -0.752 61.599 62.300 0.086 0.000 0.874 72 V CB 1.278 33.160 31.823 0.097 0.000 0.985 72 V HN 0.556 nan 8.190 nan 0.000 0.438 73 I N 5.325 125.834 120.570 -0.101 0.000 2.389 73 I HA 0.358 4.493 4.170 -0.057 0.000 0.288 73 I C -0.734 175.292 176.117 -0.152 0.000 0.999 73 I CA -0.725 60.517 61.300 -0.096 0.000 1.129 73 I CB 1.795 39.750 38.000 -0.075 0.000 1.288 73 I HN 0.390 nan 8.210 nan 0.000 0.444 74 L N 8.893 129.994 121.223 -0.204 0.000 2.290 74 L HA 0.498 4.804 4.340 -0.057 0.000 0.284 74 L C -0.520 176.150 176.870 -0.333 0.000 1.078 74 L CA -0.042 54.588 54.840 -0.351 0.000 0.815 74 L CB 1.188 42.831 42.059 -0.693 0.000 1.162 74 L HN 0.298 nan 8.230 nan 0.000 0.435 75 V N 4.843 124.651 119.914 -0.177 0.000 2.555 75 V HA 0.867 4.953 4.120 -0.057 0.000 0.302 75 V C 0.026 176.160 176.094 0.066 0.000 1.038 75 V CA -0.516 61.763 62.300 -0.036 0.000 0.887 75 V CB 1.327 33.126 31.823 -0.039 0.000 0.991 75 V HN 0.978 nan 8.190 nan 0.000 0.434 76 A N 4.182 127.149 122.820 0.245 0.000 2.343 76 A HA 0.894 5.180 4.320 -0.057 0.000 0.316 76 A C -1.052 176.751 177.584 0.364 0.000 1.104 76 A CA -0.549 51.712 52.037 0.373 0.000 0.768 76 A CB 1.694 21.025 19.000 0.552 0.000 1.213 76 A HN 0.695 nan 8.150 nan 0.000 0.456 77 V N 3.297 123.418 119.914 0.344 0.000 2.531 77 V HA 0.279 4.365 4.120 -0.057 0.000 0.301 77 V C -0.103 175.989 176.094 -0.004 0.000 1.034 77 V CA -0.598 61.800 62.300 0.163 0.000 0.865 77 V CB 1.664 33.490 31.823 0.005 0.000 0.995 77 V HN 0.968 nan 8.190 nan 0.000 0.424 78 H N 4.095 122.860 119.070 -0.509 0.000 2.934 78 H HA 0.188 4.719 4.556 -0.042 0.000 0.273 78 H C 0.813 175.802 175.328 -0.566 0.000 1.121 78 H CA -0.211 55.145 56.048 -1.152 0.000 1.451 78 H CB 1.652 30.551 29.762 -1.438 0.000 1.469 78 H HN 0.554 nan 8.280 nan 0.000 0.476 79 V N 5.255 124.729 119.914 -0.734 0.000 2.324 79 V HA -0.334 3.752 4.120 -0.057 0.000 0.250 79 V C 2.691 178.496 176.094 -0.482 0.000 1.060 79 V CA 2.061 64.064 62.300 -0.494 0.000 1.042 79 V CB -1.148 30.421 31.823 -0.424 0.000 0.650 79 V HN 0.833 nan 8.190 nan 0.000 0.450 80 A N 0.598 122.982 122.820 -0.726 0.000 1.933 80 A HA -0.175 4.110 4.320 -0.057 0.000 0.218 80 A C 2.416 179.874 177.584 -0.210 0.000 1.175 80 A CA 2.458 54.243 52.037 -0.420 0.000 0.628 80 A CB -0.493 18.274 19.000 -0.388 0.000 0.814 80 A HN 0.736 nan 8.150 nan 0.000 0.444 81 S N -3.563 112.071 115.700 -0.110 0.000 2.520 81 S HA 0.427 4.863 4.470 -0.057 0.000 0.219 81 S C 1.387 175.930 174.600 -0.095 0.000 1.028 81 S CA 1.119 59.275 58.200 -0.073 0.000 0.921 81 S CB 0.269 63.440 63.200 -0.047 0.000 0.844 81 S HN 1.932 nan 8.310 nan 0.000 0.495 82 G N 0.737 109.487 108.800 -0.085 0.000 2.157 82 G HA2 -0.324 3.602 3.960 -0.057 0.000 0.248 82 G HA3 -0.324 3.602 3.960 -0.057 0.000 0.248 82 G C -0.089 174.868 174.900 0.095 0.000 0.979 82 G CA 0.185 45.271 45.100 -0.024 0.000 0.650 82 G HN 0.793 nan 8.290 nan 0.000 0.529 83 Y N 0.743 120.976 120.300 -0.111 0.000 2.578 83 Y HA 0.538 5.052 4.550 -0.061 0.000 0.339 83 Y C 0.610 176.513 175.900 0.005 0.000 1.231 83 Y CA 0.227 58.271 58.100 -0.093 0.000 1.461 83 Y CB 0.316 38.595 38.460 -0.301 0.000 1.323 83 Y HN 0.228 nan 8.280 nan 0.000 0.590 84 I N 4.901 125.136 120.570 -0.559 0.000 2.785 84 I HA 0.359 4.495 4.170 -0.057 0.000 0.302 84 I C -1.097 174.756 176.117 -0.439 0.000 1.069 84 I CA -0.952 60.141 61.300 -0.345 0.000 1.045 84 I CB 2.214 40.033 38.000 -0.302 0.000 1.236 84 I HN 0.596 nan 8.210 nan 0.000 0.429 85 E N 3.865 124.041 120.200 -0.040 0.000 2.278 85 E HA 0.704 5.020 4.350 -0.057 0.000 0.272 85 E C -1.477 175.281 176.600 0.263 0.000 0.890 85 E CA -0.674 55.782 56.400 0.093 0.000 0.770 85 E CB 2.680 32.484 29.700 0.173 0.000 1.212 85 E HN 0.654 nan 8.360 nan 0.000 0.415 86 A N 2.940 125.891 122.820 0.219 0.000 2.566 86 A HA 0.809 5.095 4.320 -0.057 0.000 0.292 86 A C -1.179 176.549 177.584 0.239 0.000 1.112 86 A CA -0.579 51.582 52.037 0.206 0.000 0.707 86 A CB 2.338 21.371 19.000 0.055 0.000 1.302 86 A HN 0.619 nan 8.150 nan 0.000 0.409 87 E N 0.264 120.562 120.200 0.162 0.000 2.400 87 E HA 0.419 4.735 4.350 -0.057 0.000 0.285 87 E C -1.894 174.740 176.600 0.058 0.000 1.005 87 E CA -0.600 55.891 56.400 0.153 0.000 0.816 87 E CB 1.856 31.733 29.700 0.296 0.000 1.220 87 E HN 0.516 nan 8.360 nan 0.000 0.426 88 V N 5.412 125.360 119.914 0.057 0.000 2.470 88 V HA 0.206 4.292 4.120 -0.057 0.000 0.276 88 V C 0.471 176.588 176.094 0.039 0.000 1.040 88 V CA 0.108 62.428 62.300 0.034 0.000 1.008 88 V CB 0.023 31.871 31.823 0.042 0.000 0.990 88 V HN 0.453 nan 8.190 nan 0.000 0.477 89 I N 4.657 125.236 120.570 0.016 0.000 2.460 89 I HA 0.515 4.651 4.170 -0.057 0.000 0.298 89 I C -1.299 174.831 176.117 0.021 0.000 0.989 89 I CA -2.329 58.987 61.300 0.026 0.000 1.173 89 I CB 1.783 39.781 38.000 -0.003 0.000 1.338 89 I HN 0.341 nan 8.210 nan 0.000 0.456 90 P HA -0.041 nan 4.420 nan 0.000 0.219 90 P C 0.256 177.560 177.300 0.006 0.000 1.146 90 P CA 1.081 64.189 63.100 0.014 0.000 0.808 90 P CB 0.206 31.912 31.700 0.010 0.000 0.779 91 A N -0.659 122.162 122.820 0.001 0.000 2.577 91 A HA 0.310 4.595 4.320 -0.057 0.000 0.297 91 A C -0.615 176.954 177.584 -0.024 0.000 1.060 91 A CA -0.594 51.438 52.037 -0.008 0.000 0.697 91 A CB 0.563 19.555 19.000 -0.014 0.000 1.281 91 A HN -0.104 nan 8.150 nan 0.000 0.402 92 E N 1.609 121.793 120.200 -0.026 0.000 2.860 92 E HA 0.206 4.522 4.350 -0.057 0.000 0.318 92 E C 0.420 176.961 176.600 -0.097 0.000 1.481 92 E CA 0.456 56.818 56.400 -0.063 0.000 1.613 92 E CB -0.260 29.427 29.700 -0.020 0.000 1.279 92 E HN 0.692 nan 8.360 nan 0.000 0.489 93 T N -3.228 111.275 114.554 -0.086 0.000 2.940 93 T HA 0.444 4.760 4.350 -0.057 0.000 0.288 93 T C 1.332 175.983 174.700 -0.081 0.000 1.033 93 T CA -0.443 61.612 62.100 -0.075 0.000 1.033 93 T CB 1.791 70.634 68.868 -0.042 0.000 1.079 93 T HN 0.080 nan 8.240 nan 0.000 0.496 94 G N 0.642 109.406 108.800 -0.059 0.000 2.442 94 G HA2 -0.232 3.694 3.960 -0.057 0.000 0.219 94 G HA3 -0.232 3.694 3.960 -0.057 0.000 0.219 94 G C 1.374 176.283 174.900 0.014 0.000 1.141 94 G CA 1.127 46.212 45.100 -0.026 0.000 0.763 94 G HN 0.964 nan 8.290 nan 0.000 0.554 95 Q N -0.350 119.455 119.800 0.009 0.000 2.167 95 Q HA -0.014 4.292 4.340 -0.057 0.000 0.202 95 Q C 1.981 178.020 176.000 0.066 0.000 0.970 95 Q CA 1.276 57.093 55.803 0.024 0.000 0.855 95 Q CB -0.204 28.526 28.738 -0.012 0.000 0.911 95 Q HN 0.288 nan 8.270 nan 0.000 0.438 96 E N 0.995 121.226 120.200 0.052 0.000 2.072 96 E HA -0.080 4.236 4.350 -0.057 0.000 0.190 96 E C 2.080 178.771 176.600 0.153 0.000 0.982 96 E CA 1.657 58.121 56.400 0.107 0.000 0.803 96 E CB -0.241 29.485 29.700 0.044 0.000 0.755 96 E HN 0.445 nan 8.360 nan 0.000 0.453 97 T N 1.324 115.919 114.554 0.068 0.000 2.777 97 T HA -0.049 4.267 4.350 -0.057 0.000 0.266 97 T C 1.977 176.802 174.700 0.207 0.000 1.040 97 T CA 1.328 63.481 62.100 0.089 0.000 1.141 97 T CB -0.177 68.671 68.868 -0.034 0.000 0.868 97 T HN 0.242 nan 8.240 nan 0.000 0.444 98 A N 0.710 123.635 122.820 0.174 0.000 1.902 98 A HA -0.113 4.172 4.320 -0.057 0.000 0.217 98 A C 2.116 179.837 177.584 0.229 0.000 1.181 98 A CA 1.441 53.589 52.037 0.185 0.000 0.623 98 A CB -0.988 18.096 19.000 0.139 0.000 0.818 98 A HN 0.521 nan 8.150 nan 0.000 0.443 99 Y N -0.651 119.704 120.300 0.090 0.000 2.145 99 Y HA -0.201 4.316 4.550 -0.056 0.000 0.286 99 Y C 2.011 177.979 175.900 0.112 0.000 1.145 99 Y CA 1.417 59.559 58.100 0.071 0.000 1.148 99 Y CB -0.912 37.583 38.460 0.059 0.000 0.981 99 Y HN 0.367 nan 8.280 nan 0.000 0.507 100 F N -0.166 119.767 119.950 -0.028 0.000 2.069 100 F HA -0.246 4.245 4.527 -0.060 0.000 0.298 100 F C 2.184 177.932 175.800 -0.087 0.000 1.113 100 F CA 1.819 59.757 58.000 -0.104 0.000 1.214 100 F CB -0.825 38.177 39.000 0.003 0.000 0.978 100 F HN 0.132 nan 8.300 nan 0.000 0.474 101 L N -0.054 121.323 121.223 0.257 0.000 2.083 101 L HA -0.171 4.135 4.340 -0.057 0.000 0.209 101 L C 2.129 178.987 176.870 -0.019 0.000 1.083 101 L CA 1.467 56.380 54.840 0.122 0.000 0.752 101 L CB -1.080 41.097 42.059 0.198 0.000 0.899 101 L HN 0.284 nan 8.230 nan 0.000 0.433 102 L N -0.621 120.601 121.223 -0.000 0.000 2.046 102 L HA -0.213 4.093 4.340 -0.057 0.000 0.208 102 L C 2.484 179.289 176.870 -0.109 0.000 1.077 102 L CA 1.780 56.612 54.840 -0.014 0.000 0.747 102 L CB -0.600 41.465 42.059 0.010 0.000 0.896 102 L HN 0.230 nan 8.230 nan 0.000 0.432 103 K N -1.081 119.174 120.400 -0.241 0.000 2.026 103 K HA -0.211 4.075 4.320 -0.057 0.000 0.208 103 K C 2.017 178.464 176.600 -0.254 0.000 1.048 103 K CA 1.624 57.740 56.287 -0.285 0.000 0.929 103 K CB -0.531 31.717 32.500 -0.420 0.000 0.713 103 K HN 0.157 nan 8.250 nan 0.000 0.439 104 L N 1.015 122.041 121.223 -0.329 0.000 2.042 104 L HA -0.204 4.101 4.340 -0.057 0.000 0.210 104 L C 2.175 178.931 176.870 -0.189 0.000 1.076 104 L CA 1.887 56.549 54.840 -0.297 0.000 0.749 104 L CB -0.444 41.343 42.059 -0.454 0.000 0.893 104 L HN 0.170 nan 8.230 nan 0.000 0.432 105 A N -0.977 121.756 122.820 -0.145 0.000 2.014 105 A HA 0.046 4.332 4.320 -0.057 0.000 0.218 105 A C 2.172 179.741 177.584 -0.024 0.000 1.163 105 A CA 1.080 53.081 52.037 -0.061 0.000 0.652 105 A CB -1.194 17.810 19.000 0.006 0.000 0.808 105 A HN 0.516 nan 8.150 nan 0.000 0.449 106 G N -0.889 107.884 108.800 -0.045 0.000 2.920 106 G HA2 0.036 3.962 3.960 -0.057 0.000 0.208 106 G HA3 0.036 3.962 3.960 -0.057 0.000 0.208 106 G C 1.455 176.285 174.900 -0.117 0.000 1.159 106 G CA 0.709 45.787 45.100 -0.037 0.000 0.784 106 G HN 0.592 nan 8.290 nan 0.000 0.535 107 R N -1.491 118.894 120.500 -0.191 0.000 2.225 107 R HA 0.205 4.511 4.340 -0.057 0.000 0.194 107 R C -0.196 175.787 176.300 -0.528 0.000 0.949 107 R CA -0.317 55.544 56.100 -0.398 0.000 1.088 107 R CB 0.326 30.334 30.300 -0.488 0.000 1.106 107 R HN 0.259 nan 8.270 nan 0.000 0.566 108 W N 1.924 123.180 121.300 -0.073 0.000 2.706 108 W HA 0.465 5.096 4.660 -0.048 0.000 0.346 108 W C -2.182 174.351 176.519 0.023 0.000 1.071 108 W CA -2.726 54.621 57.345 0.004 0.000 1.206 108 W CB 1.401 30.933 29.460 0.118 0.000 1.413 108 W HN -0.072 nan 8.180 nan 0.000 0.542 109 P HA 0.060 nan 4.420 nan 0.000 0.244 109 P C -0.447 177.022 177.300 0.282 0.000 1.769 109 P CA 0.174 63.409 63.100 0.225 0.000 1.102 109 P CB -0.150 31.660 31.700 0.185 0.000 1.937 110 V N 3.910 123.946 119.914 0.204 0.000 2.455 110 V HA 0.102 4.188 4.120 -0.057 0.000 0.273 110 V C 1.463 177.643 176.094 0.144 0.000 1.045 110 V CA 0.467 62.877 62.300 0.184 0.000 0.976 110 V CB 0.916 32.704 31.823 -0.058 0.000 0.993 110 V HN 0.237 nan 8.190 nan 0.000 0.475 111 K N 1.980 122.493 120.400 0.188 0.000 2.367 111 K HA 0.251 4.536 4.320 -0.057 0.000 0.198 111 K C 0.432 177.093 176.600 0.101 0.000 1.132 111 K CA 0.571 56.925 56.287 0.112 0.000 0.941 111 K CB 0.750 33.310 32.500 0.101 0.000 1.052 111 K HN 0.744 nan 8.250 nan 0.000 0.507 112 T N 0.125 114.772 114.554 0.155 0.000 2.916 112 T HA 0.510 4.826 4.350 -0.057 0.000 0.298 112 T C -1.489 173.324 174.700 0.189 0.000 1.031 112 T CA -0.662 61.514 62.100 0.126 0.000 0.993 112 T CB 2.270 71.220 68.868 0.136 0.000 1.045 112 T HN -0.299 nan 8.240 nan 0.000 0.454 113 V N 4.036 123.997 119.914 0.077 0.000 2.487 113 V HA 0.411 4.497 4.120 -0.057 0.000 0.298 113 V C -0.566 175.474 176.094 -0.091 0.000 1.028 113 V CA -0.812 61.532 62.300 0.074 0.000 0.860 113 V CB 1.471 33.302 31.823 0.013 0.000 0.991 113 V HN 0.870 nan 8.190 nan 0.000 0.427 114 H N 3.156 122.143 119.070 -0.137 0.000 2.459 114 H HA 0.696 5.232 4.556 -0.032 0.000 0.332 114 H C -0.016 175.138 175.328 -0.290 0.000 1.094 114 H CA -0.195 55.727 56.048 -0.209 0.000 1.224 114 H CB 2.334 32.021 29.762 -0.125 0.000 1.449 114 H HN 0.784 nan 8.280 nan 0.000 0.484 115 T N -0.500 113.882 114.554 -0.285 0.000 2.754 115 T HA 0.223 4.539 4.350 -0.057 0.000 0.296 115 T C -0.447 174.194 174.700 -0.097 0.000 1.205 115 T CA -1.123 60.742 62.100 -0.392 0.000 1.009 115 T CB 1.880 70.284 68.868 -0.774 0.000 1.368 115 T HN 0.547 nan 8.240 nan 0.000 0.509 116 D N -0.366 120.020 120.400 -0.022 0.000 2.511 116 D HA 0.264 4.870 4.640 -0.057 0.000 0.276 116 D C 0.344 176.857 176.300 0.355 0.000 1.220 116 D CA -0.946 53.158 54.000 0.173 0.000 1.077 116 D CB -0.098 40.794 40.800 0.153 0.000 1.126 116 D HN 0.675 nan 8.370 nan 0.000 0.583 117 N N -1.404 117.457 118.700 0.269 0.000 2.434 117 N HA 0.172 4.878 4.740 -0.057 0.000 0.196 117 N C 0.508 176.149 175.510 0.217 0.000 1.183 117 N CA -0.210 52.964 53.050 0.208 0.000 0.849 117 N CB 0.092 38.616 38.487 0.060 0.000 0.992 117 N HN 0.513 nan 8.380 nan 0.000 0.460 118 G N 0.440 109.436 108.800 0.326 0.000 2.287 118 G HA2 -0.108 3.818 3.960 -0.057 0.000 0.235 118 G HA3 -0.108 3.818 3.960 -0.057 0.000 0.235 118 G C 0.977 175.961 174.900 0.140 0.000 1.258 118 G CA -0.283 44.959 45.100 0.237 0.000 0.884 118 G HN 0.214 nan 8.290 nan 0.000 0.518 119 S N 2.381 118.106 115.700 0.042 0.000 2.387 119 S HA -0.265 4.171 4.470 -0.057 0.000 0.230 119 S C 2.215 176.801 174.600 -0.023 0.000 1.035 119 S CA 1.421 59.627 58.200 0.010 0.000 1.014 119 S CB -0.322 62.871 63.200 -0.012 0.000 0.836 119 S HN 0.881 nan 8.310 nan 0.000 0.466 120 N N 1.568 120.183 118.700 -0.141 0.000 2.188 120 N HA -0.097 4.609 4.740 -0.057 0.000 0.184 120 N C 1.273 176.674 175.510 -0.182 0.000 1.018 120 N CA 1.169 54.077 53.050 -0.237 0.000 0.858 120 N CB -0.771 37.456 38.487 -0.435 0.000 0.989 120 N HN 0.444 nan 8.380 nan 0.000 0.426 121 F N 1.712 121.729 119.950 0.111 0.000 2.367 121 F HA 0.061 4.561 4.527 -0.045 0.000 0.298 121 F C 2.452 178.412 175.800 0.267 0.000 1.094 121 F CA 1.277 59.374 58.000 0.162 0.000 1.409 121 F CB -0.906 38.197 39.000 0.172 0.000 1.064 121 F HN 0.200 nan 8.300 nan 0.000 0.528 122 T N -2.657 112.121 114.554 0.374 0.000 3.144 122 T HA 0.123 4.439 4.350 -0.057 0.000 0.249 122 T C 0.819 175.610 174.700 0.153 0.000 1.089 122 T CA 0.132 62.394 62.100 0.270 0.000 0.989 122 T CB -0.826 68.082 68.868 0.067 0.000 0.992 122 T HN 0.124 nan 8.240 nan 0.000 0.540 123 S N 0.501 116.282 115.700 0.134 0.000 2.593 123 S HA 0.196 4.632 4.470 -0.057 0.000 0.269 123 S C 1.290 175.946 174.600 0.092 0.000 1.334 123 S CA -0.238 58.010 58.200 0.079 0.000 1.015 123 S CB 0.985 64.210 63.200 0.043 0.000 0.912 123 S HN 0.228 nan 8.310 nan 0.000 0.541 124 T N 2.076 116.665 114.554 0.058 0.000 2.821 124 T HA -0.078 4.238 4.350 -0.057 0.000 0.267 124 T C 2.078 176.817 174.700 0.065 0.000 1.046 124 T CA 1.868 63.999 62.100 0.053 0.000 1.139 124 T CB -0.992 67.888 68.868 0.020 0.000 0.871 124 T HN 0.947 nan 8.240 nan 0.000 0.454 125 T N 1.034 115.622 114.554 0.057 0.000 2.746 125 T HA -0.083 4.232 4.350 -0.057 0.000 0.267 125 T C 2.058 176.819 174.700 0.102 0.000 1.039 125 T CA 1.005 63.143 62.100 0.063 0.000 1.142 125 T CB -0.921 67.974 68.868 0.045 0.000 0.866 125 T HN 0.194 nan 8.240 nan 0.000 0.444 126 V N 1.801 121.786 119.914 0.118 0.000 2.379 126 V HA -0.082 4.004 4.120 -0.057 0.000 0.245 126 V C 2.761 178.963 176.094 0.181 0.000 1.044 126 V CA 1.863 64.259 62.300 0.159 0.000 1.036 126 V CB -0.637 31.297 31.823 0.185 0.000 0.664 126 V HN 0.482 nan 8.190 nan 0.000 0.453 127 K N 0.621 121.126 120.400 0.175 0.000 2.057 127 K HA -0.164 4.122 4.320 -0.057 0.000 0.207 127 K C 2.107 178.839 176.600 0.220 0.000 1.049 127 K CA 1.665 58.067 56.287 0.193 0.000 0.931 127 K CB -0.405 32.187 32.500 0.154 0.000 0.714 127 K HN 0.414 nan 8.250 nan 0.000 0.440 128 A N 0.606 123.531 122.820 0.174 0.000 1.930 128 A HA -0.046 4.240 4.320 -0.057 0.000 0.217 128 A C 2.300 180.067 177.584 0.304 0.000 1.175 128 A CA 1.730 53.890 52.037 0.204 0.000 0.627 128 A CB -0.801 18.267 19.000 0.113 0.000 0.815 128 A HN 0.470 nan 8.150 nan 0.000 0.443 129 A N -0.960 122.004 122.820 0.240 0.000 1.873 129 A HA -0.140 4.146 4.320 -0.057 0.000 0.215 129 A C 2.274 180.041 177.584 0.304 0.000 1.186 129 A CA 1.589 53.776 52.037 0.251 0.000 0.616 129 A CB -1.246 17.862 19.000 0.181 0.000 0.823 129 A HN 0.586 nan 8.150 nan 0.000 0.442 130 C N -1.797 117.658 119.300 0.258 0.000 2.422 130 C HA -0.124 4.301 4.460 -0.057 0.000 0.279 130 C C 2.393 177.528 174.990 0.242 0.000 1.305 130 C CA 0.483 59.630 59.018 0.215 0.000 1.757 130 C CB -1.488 26.358 27.740 0.177 0.000 1.962 130 C HN 0.825 nan 8.230 nan 0.000 0.499 131 W N -0.125 121.259 121.300 0.139 0.000 2.378 131 W HA -0.176 4.449 4.660 -0.058 0.000 0.313 131 W C 2.457 179.059 176.519 0.138 0.000 1.197 131 W CA 1.433 58.848 57.345 0.118 0.000 1.304 131 W CB -0.986 28.546 29.460 0.119 0.000 1.148 131 W HN 0.539 nan 8.180 nan 0.000 0.494 132 W N 1.604 123.032 121.300 0.212 0.000 2.363 132 W HA -0.090 4.535 4.660 -0.058 0.000 0.296 132 W C 2.416 178.925 176.519 -0.018 0.000 1.212 132 W CA 3.227 60.626 57.345 0.089 0.000 1.260 132 W CB -0.494 29.058 29.460 0.152 0.000 1.131 132 W HN -0.071 nan 8.180 nan 0.000 0.530 133 A N -0.232 122.751 122.820 0.270 0.000 2.169 133 A HA 0.334 4.620 4.320 -0.057 0.000 0.212 133 A C 1.705 179.239 177.584 -0.083 0.000 1.153 133 A CA 1.066 53.172 52.037 0.116 0.000 0.756 133 A CB -1.001 18.147 19.000 0.247 0.000 0.813 133 A HN 0.851 nan 8.150 nan 0.000 0.471 134 G N -0.811 107.910 108.800 -0.131 0.000 2.149 134 G HA2 -0.196 3.730 3.960 -0.057 0.000 0.235 134 G HA3 -0.196 3.730 3.960 -0.057 0.000 0.235 134 G C -0.076 174.782 174.900 -0.069 0.000 1.018 134 G CA 0.243 45.242 45.100 -0.167 0.000 0.728 134 G HN 0.453 nan 8.290 nan 0.000 0.508 135 I N 0.207 120.773 120.570 -0.008 0.000 2.392 135 I HA 0.399 4.535 4.170 -0.057 0.000 0.295 135 I C 0.553 176.687 176.117 0.027 0.000 0.985 135 I CA -0.792 60.523 61.300 0.024 0.000 1.221 135 I CB 1.732 39.764 38.000 0.053 0.000 1.366 135 I HN 0.121 nan 8.210 nan 0.000 0.467 136 K N 6.903 127.311 120.400 0.013 0.000 2.234 136 K HA 0.346 4.631 4.320 -0.057 0.000 0.277 136 K C -0.633 175.934 176.600 -0.055 0.000 1.038 136 K CA -0.530 55.757 56.287 0.000 0.000 0.888 136 K CB 0.923 33.420 32.500 -0.005 0.000 1.091 136 K HN 0.567 nan 8.250 nan 0.000 0.467 137 Q N 2.561 122.316 119.800 -0.075 0.000 2.259 137 Q HA 0.159 4.464 4.340 -0.057 0.000 0.246 137 Q C -1.004 174.755 176.000 -0.401 0.000 0.920 137 Q CA -0.174 55.473 55.803 -0.259 0.000 0.895 137 Q CB 1.580 30.175 28.738 -0.239 0.000 1.220 137 Q HN 0.590 nan 8.270 nan 0.000 0.439 138 E N 1.075 120.849 120.200 -0.710 0.000 2.308 138 E HA 0.446 4.761 4.350 -0.057 0.000 0.275 138 E C -1.701 174.460 176.600 -0.731 0.000 0.890 138 E CA -0.336 55.681 56.400 -0.638 0.000 0.754 138 E CB 1.196 30.346 29.700 -0.915 0.000 1.207 138 E HN 0.289 nan 8.360 nan 0.000 0.426 139 F N 1.166 121.057 119.950 -0.098 0.000 2.575 139 F HA 0.959 5.452 4.527 -0.056 0.000 0.330 139 F C 0.854 176.656 175.800 0.003 0.000 1.056 139 F CA -0.334 57.647 58.000 -0.031 0.000 0.964 139 F CB 2.375 41.376 39.000 0.001 0.000 1.258 139 F HN 0.541 nan 8.300 nan 0.000 0.484 152 E N 1.558 121.737 120.200 -0.036 0.000 2.171 152 E HA -0.213 4.103 4.350 -0.057 0.000 0.197 152 E C 1.645 178.228 176.600 -0.027 0.000 0.997 152 E CA 2.458 58.844 56.400 -0.025 0.000 0.810 152 E CB 0.018 29.710 29.700 -0.014 0.000 0.738 152 E HN 0.691 nan 8.360 nan 0.000 0.467 153 S N -0.631 115.050 115.700 -0.031 0.000 2.425 153 S HA -0.044 4.392 4.470 -0.057 0.000 0.225 153 S C 1.819 176.393 174.600 -0.042 0.000 1.024 153 S CA 0.627 58.810 58.200 -0.028 0.000 0.951 153 S CB -0.114 63.072 63.200 -0.022 0.000 0.796 153 S HN 0.128 nan 8.310 nan 0.000 0.498 154 M N 3.121 122.684 119.600 -0.061 0.000 2.117 154 M HA 0.084 4.530 4.480 -0.057 0.000 0.262 154 M C 1.497 177.730 176.300 -0.111 0.000 1.065 154 M CA 0.927 56.164 55.300 -0.104 0.000 1.114 154 M CB -1.413 31.119 32.600 -0.114 0.000 1.361 154 M HN 0.193 nan 8.290 nan 0.000 0.408 155 N N -0.121 118.532 118.700 -0.078 0.000 2.166 155 N HA -0.166 4.540 4.740 -0.057 0.000 0.186 155 N C 1.683 177.160 175.510 -0.055 0.000 1.019 155 N CA 1.088 54.096 53.050 -0.069 0.000 0.856 155 N CB -0.277 38.178 38.487 -0.054 0.000 0.993 155 N HN 0.411 nan 8.380 nan 0.000 0.426 156 K N 0.803 121.179 120.400 -0.041 0.000 2.001 156 K HA -0.140 4.145 4.320 -0.057 0.000 0.208 156 K C 1.841 178.426 176.600 -0.026 0.000 1.048 156 K CA 1.176 57.448 56.287 -0.025 0.000 0.932 156 K CB -0.019 32.472 32.500 -0.015 0.000 0.715 156 K HN -0.049 nan 8.250 nan 0.000 0.437 157 E N 1.152 121.331 120.200 -0.034 0.000 2.085 157 E HA -0.193 4.123 4.350 -0.057 0.000 0.194 157 E C 1.876 178.453 176.600 -0.039 0.000 0.994 157 E CA 1.170 57.557 56.400 -0.021 0.000 0.801 157 E CB -0.334 29.359 29.700 -0.012 0.000 0.743 157 E HN 0.292 nan 8.360 nan 0.000 0.453 158 L N 0.055 121.221 121.223 -0.096 0.000 2.012 158 L HA -0.230 4.076 4.340 -0.057 0.000 0.210 158 L C 2.207 179.053 176.870 -0.039 0.000 1.073 158 L CA 1.840 56.623 54.840 -0.096 0.000 0.748 158 L CB -0.257 41.727 42.059 -0.125 0.000 0.891 158 L HN 0.153 nan 8.230 nan 0.000 0.431 159 K N -0.240 120.140 120.400 -0.032 0.000 2.147 159 K HA -0.217 4.069 4.320 -0.057 0.000 0.205 159 K C 2.130 178.730 176.600 0.000 0.000 1.049 159 K CA 1.169 57.449 56.287 -0.013 0.000 0.936 159 K CB -0.033 32.461 32.500 -0.011 0.000 0.722 159 K HN 0.184 nan 8.250 nan 0.000 0.446 160 K N 0.947 121.348 120.400 0.002 0.000 2.025 160 K HA -0.114 4.172 4.320 -0.057 0.000 0.207 160 K C 1.881 178.493 176.600 0.021 0.000 1.049 160 K CA 1.395 57.690 56.287 0.013 0.000 0.933 160 K CB -0.073 32.436 32.500 0.016 0.000 0.714 160 K HN 0.094 nan 8.250 nan 0.000 0.438 161 I N 1.142 121.728 120.570 0.026 0.000 2.361 161 I HA -0.260 3.876 4.170 -0.057 0.000 0.251 161 I C 2.323 178.461 176.117 0.035 0.000 1.133 161 I CA 0.941 62.266 61.300 0.041 0.000 1.413 161 I CB -0.189 37.848 38.000 0.062 0.000 1.073 161 I HN 0.187 nan 8.210 nan 0.000 0.424 162 I N 0.858 121.442 120.570 0.023 0.000 2.226 162 I HA -0.211 3.925 4.170 -0.057 0.000 0.245 162 I C 2.652 178.781 176.117 0.020 0.000 1.100 162 I CA 1.598 62.911 61.300 0.022 0.000 1.374 162 I CB -0.710 37.298 38.000 0.015 0.000 1.057 162 I HN 0.254 nan 8.210 nan 0.000 0.413 163 G N -0.166 108.645 108.800 0.018 0.000 2.432 163 G HA2 -0.240 3.686 3.960 -0.057 0.000 0.219 163 G HA3 -0.240 3.686 3.960 -0.057 0.000 0.219 163 G C 1.547 176.457 174.900 0.017 0.000 1.135 163 G CA 0.365 45.475 45.100 0.016 0.000 0.767 163 G HN 0.412 nan 8.290 nan 0.000 0.550 164 Q N -0.408 119.405 119.800 0.022 0.000 2.167 164 Q HA -0.002 4.304 4.340 -0.057 0.000 0.202 164 Q C 2.512 178.526 176.000 0.023 0.000 0.970 164 Q CA 1.523 57.340 55.803 0.024 0.000 0.855 164 Q CB -0.002 28.755 28.738 0.032 0.000 0.911 164 Q HN 0.571 nan 8.270 nan 0.000 0.438 165 V N -2.876 117.053 119.914 0.024 0.000 3.528 165 V HA 0.250 4.336 4.120 -0.057 0.000 0.294 165 V C 1.653 177.753 176.094 0.011 0.000 1.404 165 V CA -0.075 62.236 62.300 0.019 0.000 1.065 165 V CB 0.318 32.156 31.823 0.026 0.000 0.904 165 V HN 0.017 nan 8.190 nan 0.000 0.435 166 R N 3.603 124.110 120.500 0.012 0.000 2.103 166 R HA -0.196 4.109 4.340 -0.057 0.000 0.242 166 R C 1.711 178.009 176.300 -0.003 0.000 1.142 166 R CA 2.547 58.651 56.100 0.007 0.000 0.960 166 R CB -0.904 29.401 30.300 0.009 0.000 0.858 166 R HN 0.803 nan 8.270 nan 0.000 0.439 167 D N -0.453 119.944 120.400 -0.004 0.000 2.392 167 D HA -0.138 4.468 4.640 -0.057 0.000 0.228 167 D C 0.672 176.962 176.300 -0.017 0.000 1.003 167 D CA 0.715 54.708 54.000 -0.011 0.000 0.917 167 D CB -0.312 40.483 40.800 -0.007 0.000 0.890 167 D HN 0.461 nan 8.370 nan 0.000 0.532 168 Q N -0.323 119.468 119.800 -0.015 0.000 2.320 168 Q HA 0.455 4.761 4.340 -0.057 0.000 0.201 168 Q C 0.008 175.991 176.000 -0.028 0.000 0.910 168 Q CA 0.060 55.851 55.803 -0.020 0.000 0.946 168 Q CB 0.745 29.473 28.738 -0.017 0.000 1.062 168 Q HN 0.355 nan 8.270 nan 0.000 0.503 169 A N 0.075 122.874 122.820 -0.035 0.000 2.594 169 A HA 0.258 4.544 4.320 -0.057 0.000 0.295 169 A C -0.027 177.495 177.584 -0.103 0.000 1.071 169 A CA -0.615 51.390 52.037 -0.053 0.000 0.685 169 A CB 1.477 20.466 19.000 -0.019 0.000 1.285 169 A HN 0.131 nan 8.150 nan 0.000 0.405 170 E N 0.567 120.639 120.200 -0.213 0.000 2.051 170 E HA -0.077 4.239 4.350 -0.057 0.000 0.189 170 E C -0.167 176.223 176.600 -0.350 0.000 0.979 170 E CA 0.589 56.777 56.400 -0.352 0.000 0.803 170 E CB -0.100 29.233 29.700 -0.612 0.000 0.761 170 E HN 0.757 nan 8.360 nan 0.000 0.451 171 H N 0.676 119.752 119.070 0.010 0.000 2.502 171 H HA 0.045 4.567 4.556 -0.057 0.000 0.327 171 H C 0.964 176.302 175.328 0.016 0.000 1.099 171 H CA -0.330 55.726 56.048 0.014 0.000 1.323 171 H CB 1.910 31.681 29.762 0.015 0.000 1.450 171 H HN 0.165 nan 8.280 nan 0.000 0.502 172 L N 3.679 124.982 121.223 0.135 0.000 2.131 172 L HA -0.207 4.099 4.340 -0.057 0.000 0.210 172 L C 2.243 179.164 176.870 0.084 0.000 1.092 172 L CA 1.658 56.547 54.840 0.082 0.000 0.759 172 L CB -0.443 41.655 42.059 0.066 0.000 0.903 172 L HN 0.633 nan 8.230 nan 0.000 0.435 173 K N -2.205 118.256 120.400 0.103 0.000 2.103 173 K HA -0.144 4.142 4.320 -0.057 0.000 0.207 173 K C 1.684 178.333 176.600 0.083 0.000 1.048 173 K CA 1.934 58.269 56.287 0.081 0.000 0.930 173 K CB -1.051 31.489 32.500 0.066 0.000 0.716 173 K HN 0.272 nan 8.250 nan 0.000 0.444 174 T N 1.138 115.751 114.554 0.099 0.000 2.770 174 T HA -0.006 4.310 4.350 -0.057 0.000 0.263 174 T C 2.193 176.926 174.700 0.055 0.000 1.039 174 T CA 1.209 63.354 62.100 0.076 0.000 1.142 174 T CB -0.325 68.592 68.868 0.082 0.000 0.868 174 T HN 0.455 nan 8.240 nan 0.000 0.435 175 A N 1.047 123.897 122.820 0.050 0.000 1.940 175 A HA -0.059 4.227 4.320 -0.057 0.000 0.219 175 A C 2.557 180.167 177.584 0.044 0.000 1.176 175 A CA 1.266 53.326 52.037 0.037 0.000 0.631 175 A CB -1.039 17.979 19.000 0.030 0.000 0.814 175 A HN 0.351 nan 8.150 nan 0.000 0.446 176 V N -0.161 119.782 119.914 0.050 0.000 2.358 176 V HA -0.235 3.851 4.120 -0.057 0.000 0.246 176 V C 2.723 178.855 176.094 0.062 0.000 1.047 176 V CA 2.032 64.360 62.300 0.048 0.000 1.035 176 V CB -0.636 31.215 31.823 0.048 0.000 0.658 176 V HN 0.531 nan 8.190 nan 0.000 0.452 177 Q N -0.953 118.891 119.800 0.073 0.000 2.119 177 Q HA -0.077 4.229 4.340 -0.057 0.000 0.201 177 Q C 2.141 178.211 176.000 0.117 0.000 0.972 177 Q CA 1.565 57.425 55.803 0.094 0.000 0.847 177 Q CB -0.437 28.355 28.738 0.090 0.000 0.903 177 Q HN 0.587 nan 8.270 nan 0.000 0.433 178 M N -0.224 119.424 119.600 0.079 0.000 2.117 178 M HA -0.128 4.318 4.480 -0.057 0.000 0.262 178 M C 2.156 178.538 176.300 0.137 0.000 1.065 178 M CA 1.642 56.983 55.300 0.069 0.000 1.114 178 M CB -0.329 32.280 32.600 0.015 0.000 1.361 178 M HN 0.173 nan 8.290 nan 0.000 0.408 179 A N -0.504 122.376 122.820 0.100 0.000 1.969 179 A HA -0.079 4.206 4.320 -0.057 0.000 0.218 179 A C 2.202 179.852 177.584 0.110 0.000 1.169 179 A CA 1.366 53.461 52.037 0.097 0.000 0.635 179 A CB -0.828 18.204 19.000 0.053 0.000 0.810 179 A HN 0.307 nan 8.150 nan 0.000 0.445 180 V N -1.339 118.632 119.914 0.095 0.000 2.379 180 V HA -0.187 3.898 4.120 -0.057 0.000 0.245 180 V C 2.197 178.322 176.094 0.052 0.000 1.044 180 V CA 1.888 64.216 62.300 0.047 0.000 1.036 180 V CB -0.895 30.939 31.823 0.019 0.000 0.664 180 V HN 0.635 nan 8.190 nan 0.000 0.453 181 F N 0.792 120.724 119.950 -0.031 0.000 2.065 181 F HA -0.253 4.240 4.527 -0.056 0.000 0.298 181 F C 2.140 177.918 175.800 -0.037 0.000 1.112 181 F CA 1.997 59.970 58.000 -0.044 0.000 1.212 181 F CB -0.323 38.723 39.000 0.076 0.000 0.975 181 F HN 0.050 nan 8.300 nan 0.000 0.476 182 I N -0.486 120.309 120.570 0.374 0.000 2.163 182 I HA -0.372 3.764 4.170 -0.057 0.000 0.243 182 I C 2.500 178.670 176.117 0.088 0.000 1.085 182 I CA 2.024 63.478 61.300 0.256 0.000 1.347 182 I CB -0.711 37.417 38.000 0.214 0.000 1.044 182 I HN 0.292 nan 8.210 nan 0.000 0.408 183 H N 1.037 120.094 119.070 -0.022 0.000 2.389 183 H HA -0.114 4.407 4.556 -0.059 0.000 0.299 183 H C 1.945 177.190 175.328 -0.137 0.000 1.081 183 H CA 1.811 57.817 56.048 -0.070 0.000 1.345 183 H CB 0.073 29.787 29.762 -0.080 0.000 1.393 183 H HN 0.211 nan 8.280 nan 0.000 0.520 184 N N -0.558 117.980 118.700 -0.271 0.000 2.376 184 N HA -0.079 4.627 4.740 -0.057 0.000 0.177 184 N C 0.864 176.169 175.510 -0.342 0.000 1.024 184 N CA 0.875 53.697 53.050 -0.379 0.000 0.893 184 N CB 0.055 38.266 38.487 -0.460 0.000 0.980 184 N HN 0.554 nan 8.380 nan 0.000 0.439 185 H N -0.110 118.824 119.070 -0.227 0.000 2.740 185 H HA 0.173 4.695 4.556 -0.056 0.000 0.265 185 H C 0.301 175.557 175.328 -0.120 0.000 0.978 185 H CA -0.091 55.824 56.048 -0.223 0.000 1.198 185 H CB 0.392 29.892 29.762 -0.437 0.000 1.467 185 H HN 0.124 nan 8.280 nan 0.000 0.511 186 K N 2.519 122.919 120.400 -0.001 0.000 2.453 186 K HA -0.028 4.257 4.320 -0.057 0.000 0.280 186 K C 0.471 177.070 176.600 -0.002 0.000 1.045 186 K CA -0.253 56.040 56.287 0.010 0.000 1.059 186 K CB 0.752 33.245 32.500 -0.012 0.000 0.901 186 K HN 0.086 nan 8.250 nan 0.000 0.475 187 R N 4.019 124.536 120.500 0.028 0.000 2.538 187 R HA -0.003 4.303 4.340 -0.057 0.000 0.282 187 R C -0.624 175.703 176.300 0.044 0.000 1.009 187 R CA 0.386 56.509 56.100 0.038 0.000 1.063 187 R CB 0.485 30.811 30.300 0.042 0.000 0.945 187 R HN 0.492 nan 8.270 nan 0.000 0.414 188 K N 2.350 122.799 120.400 0.082 0.000 2.259 188 K HA 0.296 4.582 4.320 -0.057 0.000 0.249 188 K C 0.367 177.062 176.600 0.158 0.000 0.942 188 K CA -0.070 56.290 56.287 0.121 0.000 0.816 188 K CB 1.961 34.548 32.500 0.144 0.000 1.155 188 K HN 0.852 nan 8.250 nan 0.000 0.428 189 G N 0.474 109.337 108.800 0.104 0.000 2.162 189 G HA2 -0.304 3.622 3.960 -0.057 0.000 0.260 189 G HA3 -0.304 3.622 3.960 -0.057 0.000 0.260 189 G C 0.776 175.683 174.900 0.011 0.000 0.976 189 G CA 0.904 46.026 45.100 0.037 0.000 0.655 189 G HN 1.186 nan 8.290 nan 0.000 0.533 190 G N -1.087 107.729 108.800 0.027 0.000 2.168 190 G HA2 -0.171 3.754 3.960 -0.057 0.000 0.263 190 G HA3 -0.171 3.754 3.960 -0.057 0.000 0.263 190 G C 0.332 175.239 174.900 0.011 0.000 0.977 190 G CA 0.960 46.070 45.100 0.016 0.000 0.659 190 G HN 1.881 nan 8.290 nan 0.000 0.533 191 I N 0.089 120.669 120.570 0.016 0.000 2.656 191 I HA 0.630 4.766 4.170 -0.057 0.000 0.292 191 I C 0.847 176.986 176.117 0.036 0.000 1.144 191 I CA -0.453 60.854 61.300 0.012 0.000 1.038 191 I CB 1.430 39.423 38.000 -0.012 0.000 1.244 191 I HN 0.220 nan 8.210 nan 0.000 0.420 192 G N 3.322 112.141 108.800 0.032 0.000 2.750 192 G HA2 0.383 4.309 3.960 -0.057 0.000 0.250 192 G HA3 0.383 4.309 3.960 -0.057 0.000 0.250 192 G C 0.882 175.820 174.900 0.063 0.000 1.230 192 G CA 0.404 45.530 45.100 0.044 0.000 0.883 192 G HN 1.590 nan 8.290 nan 0.000 0.573 193 G N -1.722 107.119 108.800 0.069 0.000 2.179 193 G HA2 -0.301 3.625 3.960 -0.057 0.000 0.260 193 G HA3 -0.301 3.625 3.960 -0.057 0.000 0.260 193 G C 0.603 175.600 174.900 0.161 0.000 0.977 193 G CA 1.186 46.338 45.100 0.086 0.000 0.641 193 G HN 1.062 nan 8.290 nan 0.000 0.533 194 Y N 2.234 122.526 120.300 -0.013 0.000 2.696 194 Y HA 0.518 5.033 4.550 -0.058 0.000 0.260 194 Y C 1.295 177.178 175.900 -0.029 0.000 1.165 194 Y CA -0.270 57.818 58.100 -0.020 0.000 1.189 194 Y CB 0.057 38.505 38.460 -0.021 0.000 1.180 194 Y HN 0.480 nan 8.280 nan 0.000 0.538 195 S N -0.454 115.218 115.700 -0.047 0.000 2.592 195 S HA 0.441 4.877 4.470 -0.057 0.000 0.271 195 S C 1.622 176.112 174.600 -0.183 0.000 1.326 195 S CA -0.135 57.998 58.200 -0.111 0.000 1.024 195 S CB 1.659 64.845 63.200 -0.024 0.000 0.921 195 S HN 0.394 nan 8.310 nan 0.000 0.527 196 A N 2.777 125.457 122.820 -0.234 0.000 1.948 196 A HA 0.029 4.315 4.320 -0.057 0.000 0.220 196 A C 2.183 179.746 177.584 -0.034 0.000 1.177 196 A CA 1.926 53.852 52.037 -0.185 0.000 0.636 196 A CB -1.788 17.074 19.000 -0.230 0.000 0.815 196 A HN 1.197 nan 8.150 nan 0.000 0.449 197 G N -0.985 107.833 108.800 0.030 0.000 2.422 197 G HA2 -0.141 3.784 3.960 -0.057 0.000 0.218 197 G HA3 -0.141 3.784 3.960 -0.057 0.000 0.218 197 G C 1.431 176.369 174.900 0.064 0.000 1.140 197 G CA 0.968 46.155 45.100 0.145 0.000 0.775 197 G HN 0.667 nan 8.290 nan 0.000 0.545 198 E N -0.123 120.090 120.200 0.022 0.000 2.112 198 E HA 0.040 4.356 4.350 -0.057 0.000 0.190 198 E C 2.758 179.343 176.600 -0.025 0.000 0.979 198 E CA 0.046 56.454 56.400 0.013 0.000 0.814 198 E CB 0.004 29.717 29.700 0.023 0.000 0.762 198 E HN 0.249 nan 8.360 nan 0.000 0.460 199 R N 0.640 121.094 120.500 -0.077 0.000 2.073 199 R HA -0.126 4.180 4.340 -0.057 0.000 0.234 199 R C 2.531 178.755 176.300 -0.126 0.000 1.134 199 R CA 1.133 57.171 56.100 -0.103 0.000 0.952 199 R CB -0.500 29.687 30.300 -0.188 0.000 0.850 199 R HN 0.250 nan 8.270 nan 0.000 0.433 200 I N 0.651 121.091 120.570 -0.217 0.000 2.226 200 I HA -0.251 3.885 4.170 -0.057 0.000 0.245 200 I C 2.058 178.021 176.117 -0.256 0.000 1.100 200 I CA 1.238 62.285 61.300 -0.421 0.000 1.374 200 I CB 0.011 37.446 38.000 -0.942 0.000 1.057 200 I HN -0.071 nan 8.210 nan 0.000 0.413 201 V N 0.920 120.772 119.914 -0.104 0.000 2.407 201 V HA -0.312 3.774 4.120 -0.057 0.000 0.248 201 V C 2.229 178.330 176.094 0.010 0.000 1.055 201 V CA 2.346 64.667 62.300 0.034 0.000 1.049 201 V CB -0.746 31.117 31.823 0.067 0.000 0.662 201 V HN 0.541 nan 8.190 nan 0.000 0.455 202 D N -0.437 119.955 120.400 -0.012 0.000 2.123 202 D HA -0.079 4.527 4.640 -0.057 0.000 0.200 202 D C 2.129 178.426 176.300 -0.004 0.000 0.976 202 D CA 1.117 55.117 54.000 -0.000 0.000 0.831 202 D CB 0.164 40.969 40.800 0.007 0.000 0.974 202 D HN 0.410 nan 8.370 nan 0.000 0.469 203 I N 1.073 121.628 120.570 -0.025 0.000 2.142 203 I HA -0.279 3.857 4.170 -0.057 0.000 0.240 203 I C 2.323 178.439 176.117 -0.000 0.000 1.078 203 I CA 0.580 61.871 61.300 -0.014 0.000 1.343 203 I CB -0.089 37.903 38.000 -0.014 0.000 1.046 203 I HN 0.055 nan 8.210 nan 0.000 0.405 204 I N 1.068 121.630 120.570 -0.013 0.000 2.163 204 I HA -0.269 3.866 4.170 -0.057 0.000 0.243 204 I C 2.798 178.940 176.117 0.041 0.000 1.085 204 I CA 1.775 63.096 61.300 0.035 0.000 1.347 204 I CB -1.746 36.314 38.000 0.100 0.000 1.044 204 I HN 0.185 nan 8.210 nan 0.000 0.408 205 A N -0.222 122.618 122.820 0.032 0.000 1.902 205 A HA -0.183 4.103 4.320 -0.057 0.000 0.217 205 A C 2.369 179.963 177.584 0.017 0.000 1.181 205 A CA 2.230 54.282 52.037 0.024 0.000 0.623 205 A CB -1.123 17.888 19.000 0.019 0.000 0.818 205 A HN 0.412 nan 8.150 nan 0.000 0.443 206 T N -0.712 113.851 114.554 0.014 0.000 3.007 206 T HA -0.070 4.245 4.350 -0.057 0.000 0.270 206 T C 1.391 176.099 174.700 0.012 0.000 1.107 206 T CA 1.606 63.713 62.100 0.011 0.000 1.118 206 T CB -0.244 68.629 68.868 0.009 0.000 0.889 206 T HN 0.667 nan 8.240 nan 0.000 0.506 207 D N 0.313 120.724 120.400 0.018 0.000 2.338 207 D HA 0.118 4.724 4.640 -0.057 0.000 0.208 207 D C 0.986 177.299 176.300 0.022 0.000 0.997 207 D CA -0.070 53.943 54.000 0.021 0.000 0.880 207 D CB 0.104 40.923 40.800 0.031 0.000 0.980 207 D HN 0.525 nan 8.370 nan 0.000 0.509 208 I N 0.000 120.584 120.570 0.023 0.000 2.984 208 I HA 0.000 4.136 4.170 -0.057 0.000 0.288 208 I CA 0.000 61.311 61.300 0.019 0.000 1.566 208 I CB 0.000 38.012 38.000 0.020 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494