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 1c0m_1_A DATA FIRST_RESID 49 DATA SEQUENCE GVNPRGLGPL QIWQTDFTLE PRMAPRSWLA VTVDTASSAI VVTQHGRVTS DATA SEQUENCE VAVQHHWATA IAVLGRPKAI KTDNGSCFTS KSTREWLARW GIAHTTGIPG DATA SEQUENCE NSQGQAMVER ANRLLKDRIR VLAEGDGFMK RIPTSKQGEL LAKAMYALNH DATA SEQUENCE KERGENTKTP IQKHWRPTVL TEGPPVKIRI ETGEWEKGWN VLVWGRGYAA DATA SEQUENCE VKNRDTDKVI WVPSRKVKPD I 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 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.859 3.960 -0.169 0.000 0.244 49 G C 0.000 174.958 174.900 0.097 0.000 0.946 49 G CA 0.000 45.132 45.100 0.052 0.000 0.502 50 V N 3.255 123.210 119.914 0.069 0.000 3.366 50 V HA 0.078 4.097 4.120 -0.169 0.000 0.325 50 V C 1.192 177.305 176.094 0.032 0.000 1.168 50 V CA -0.283 62.068 62.300 0.084 0.000 1.348 50 V CB -1.472 30.381 31.823 0.049 0.000 1.069 50 V HN 0.495 nan 8.190 nan 0.000 0.416 51 N N 3.364 122.053 118.700 -0.018 0.000 2.237 51 N HA -0.053 4.586 4.740 -0.169 0.000 0.245 51 N C -1.985 173.389 175.510 -0.225 0.000 1.239 51 N CA -0.625 52.310 53.050 -0.192 0.000 0.842 51 N CB 1.028 39.277 38.487 -0.397 0.000 1.089 51 N HN 0.218 nan 8.380 nan 0.000 0.454 52 P HA 0.193 nan 4.420 nan 0.000 0.244 52 P C -0.962 176.178 177.300 -0.268 0.000 1.769 52 P CA 0.296 63.295 63.100 -0.168 0.000 1.102 52 P CB -0.353 31.279 31.700 -0.113 0.000 1.937 53 R N 1.448 121.747 120.500 -0.334 0.000 2.518 53 R HA 0.489 4.728 4.340 -0.169 0.000 0.296 53 R C 0.471 176.797 176.300 0.043 0.000 1.080 53 R CA -0.491 55.348 56.100 -0.435 0.000 0.922 53 R CB 1.815 31.237 30.300 -1.464 0.000 1.184 53 R HN 0.316 nan 8.270 nan 0.000 0.445 54 G N 1.851 110.711 108.800 0.101 0.000 2.527 54 G HA2 0.176 4.035 3.960 -0.169 0.000 0.248 54 G HA3 0.176 4.035 3.960 -0.169 0.000 0.248 54 G C 0.714 175.799 174.900 0.309 0.000 1.231 54 G CA -0.488 44.728 45.100 0.193 0.000 0.838 54 G HN 0.542 nan 8.290 nan 0.000 0.570 55 L N 0.828 122.197 121.223 0.243 0.000 2.307 55 L HA 0.254 4.493 4.340 -0.169 0.000 0.211 55 L C 1.560 178.507 176.870 0.127 0.000 1.099 55 L CA 0.787 55.745 54.840 0.195 0.000 0.816 55 L CB -0.050 42.063 42.059 0.091 0.000 0.952 55 L HN 0.625 nan 8.230 nan 0.000 0.455 56 G N -1.575 107.281 108.800 0.093 0.000 2.642 56 G HA2 0.516 4.375 3.960 -0.169 0.000 0.293 56 G HA3 0.516 4.375 3.960 -0.169 0.000 0.293 56 G C -2.896 172.022 174.900 0.030 0.000 1.341 56 G CA -1.122 44.006 45.100 0.047 0.000 0.916 56 G HN -0.304 nan 8.290 nan 0.000 0.474 57 P HA 0.180 nan 4.420 nan 0.000 0.269 57 P C 0.823 178.107 177.300 -0.027 0.000 1.217 57 P CA 0.037 63.099 63.100 -0.062 0.000 0.783 57 P CB 0.426 31.891 31.700 -0.391 0.000 0.898 58 L N -1.781 119.497 121.223 0.091 0.000 4.367 58 L HA -0.333 3.906 4.340 -0.169 0.000 0.424 58 L C 1.307 178.101 176.870 -0.127 0.000 1.152 58 L CA 0.737 55.563 54.840 -0.023 0.000 0.974 58 L CB -1.664 40.359 42.059 -0.060 0.000 2.012 58 L HN 0.576 nan 8.230 nan 0.000 0.922 59 Q N -0.115 119.659 119.800 -0.044 0.000 2.274 59 Q HA 0.321 4.560 4.340 -0.169 0.000 0.198 59 Q C 0.654 176.612 176.000 -0.070 0.000 0.955 59 Q CA 0.776 56.548 55.803 -0.052 0.000 0.859 59 Q CB 0.877 29.623 28.738 0.014 0.000 0.956 59 Q HN 0.531 nan 8.270 nan 0.000 0.516 60 I N 0.890 121.471 120.570 0.019 0.000 2.478 60 I HA 0.254 4.323 4.170 -0.169 0.000 0.287 60 I C -1.432 174.827 176.117 0.237 0.000 1.042 60 I CA -0.687 60.641 61.300 0.047 0.000 1.067 60 I CB 1.621 39.643 38.000 0.036 0.000 1.233 60 I HN 0.092 nan 8.210 nan 0.000 0.431 61 W N 4.513 125.769 121.300 -0.073 0.000 2.639 61 W HA 0.562 5.153 4.660 -0.115 0.000 0.347 61 W C -0.364 176.121 176.519 -0.057 0.000 1.067 61 W CA -0.882 56.423 57.345 -0.066 0.000 1.218 61 W CB 1.221 30.632 29.460 -0.083 0.000 1.393 61 W HN 0.298 nan 8.180 nan 0.000 0.557 62 Q N 1.292 121.186 119.800 0.156 0.000 2.310 62 Q HA 0.490 4.728 4.340 -0.169 0.000 0.270 62 Q C -0.586 175.451 176.000 0.061 0.000 1.025 62 Q CA -0.304 55.536 55.803 0.062 0.000 0.772 62 Q CB 2.566 31.299 28.738 -0.008 0.000 1.253 62 Q HN 0.232 nan 8.270 nan 0.000 0.450 63 T N 1.369 115.967 114.554 0.074 0.000 2.940 63 T HA 0.591 4.840 4.350 -0.169 0.000 0.288 63 T C -1.046 173.599 174.700 -0.090 0.000 1.033 63 T CA -0.508 61.627 62.100 0.059 0.000 1.033 63 T CB 1.513 70.559 68.868 0.298 0.000 1.079 63 T HN 0.539 nan 8.240 nan 0.000 0.496 64 D N -0.680 119.649 120.400 -0.119 0.000 2.671 64 D HA 0.482 5.020 4.640 -0.169 0.000 0.273 64 D C -1.953 174.253 176.300 -0.156 0.000 1.264 64 D CA -0.506 53.474 54.000 -0.032 0.000 0.788 64 D CB 1.123 41.921 40.800 -0.003 0.000 1.324 64 D HN 0.295 nan 8.370 nan 0.000 0.424 65 F N 0.457 120.451 119.950 0.073 0.000 2.520 65 F HA 0.615 5.133 4.527 -0.014 0.000 0.322 65 F C 0.264 176.163 175.800 0.165 0.000 1.103 65 F CA -0.318 57.715 58.000 0.054 0.000 0.926 65 F CB 2.498 41.455 39.000 -0.072 0.000 1.154 65 F HN 0.049 nan 8.300 nan 0.000 0.453 66 T N 5.060 119.872 114.554 0.430 0.000 2.916 66 T HA 0.429 4.678 4.350 -0.169 0.000 0.298 66 T C -1.760 173.086 174.700 0.243 0.000 1.031 66 T CA -0.583 61.691 62.100 0.289 0.000 0.993 66 T CB 0.927 69.871 68.868 0.127 0.000 1.045 66 T HN 0.415 nan 8.240 nan 0.000 0.454 67 L N 4.102 125.348 121.223 0.037 0.000 2.305 67 L HA 0.623 4.862 4.340 -0.169 0.000 0.281 67 L C -0.208 176.548 176.870 -0.189 0.000 1.085 67 L CA -0.208 54.438 54.840 -0.323 0.000 0.813 67 L CB 1.160 42.883 42.059 -0.560 0.000 1.157 67 L HN 0.802 nan 8.230 nan 0.000 0.436 68 E N 6.962 127.042 120.200 -0.200 0.000 2.331 68 E HA 0.410 4.659 4.350 -0.169 0.000 0.243 68 E C -2.227 174.282 176.600 -0.152 0.000 0.925 68 E CA -2.253 54.072 56.400 -0.125 0.000 0.760 68 E CB 1.552 31.211 29.700 -0.068 0.000 1.254 68 E HN 0.292 nan 8.360 nan 0.000 0.419 69 P HA -0.155 nan 4.420 nan 0.000 0.217 69 P C 0.687 177.925 177.300 -0.103 0.000 1.148 69 P CA 1.186 64.205 63.100 -0.136 0.000 0.828 69 P CB 0.237 31.871 31.700 -0.109 0.000 0.783 70 R N -1.222 119.232 120.500 -0.077 0.000 2.159 70 R HA -0.012 4.227 4.340 -0.169 0.000 0.237 70 R C 1.477 177.732 176.300 -0.075 0.000 1.131 70 R CA 0.993 57.057 56.100 -0.059 0.000 0.982 70 R CB -0.442 29.840 30.300 -0.030 0.000 0.868 70 R HN 0.237 nan 8.270 nan 0.000 0.453 71 M N 0.224 119.774 119.600 -0.083 0.000 2.493 71 M HA 0.233 4.612 4.480 -0.169 0.000 0.244 71 M C 0.207 176.452 176.300 -0.091 0.000 1.182 71 M CA -0.197 55.054 55.300 -0.081 0.000 0.981 71 M CB 0.236 32.799 32.600 -0.063 0.000 1.551 71 M HN -0.027 nan 8.290 nan 0.000 0.476 72 A N 2.249 125.006 122.820 -0.104 0.000 2.406 72 A HA 0.286 4.505 4.320 -0.169 0.000 0.243 72 A C -1.018 176.518 177.584 -0.080 0.000 1.082 72 A CA -0.784 51.192 52.037 -0.102 0.000 0.786 72 A CB -0.265 18.671 19.000 -0.107 0.000 1.029 72 A HN 0.215 nan 8.150 nan 0.000 0.495 73 P HA -0.092 nan 4.420 nan 0.000 0.221 73 P C 0.255 177.528 177.300 -0.045 0.000 1.150 73 P CA 0.930 63.998 63.100 -0.054 0.000 0.800 73 P CB 0.095 31.775 31.700 -0.033 0.000 0.787 74 R N 1.010 121.495 120.500 -0.026 0.000 4.138 74 R HA 0.175 4.413 4.340 -0.169 0.000 0.206 74 R C 1.176 177.464 176.300 -0.019 0.000 1.667 74 R CA 0.016 56.126 56.100 0.017 0.000 1.481 74 R CB -0.529 29.792 30.300 0.035 0.000 1.388 74 R HN 0.192 nan 8.270 nan 0.000 0.776 75 S N -0.857 114.768 115.700 -0.126 0.000 2.650 75 S HA 0.016 4.385 4.470 -0.169 0.000 0.219 75 S C -0.025 174.424 174.600 -0.252 0.000 0.960 75 S CA -0.608 57.459 58.200 -0.220 0.000 0.925 75 S CB -0.005 62.999 63.200 -0.326 0.000 0.775 75 S HN 0.426 nan 8.310 nan 0.000 0.525 76 W N 1.680 122.998 121.300 0.030 0.000 2.332 76 W HA 0.578 5.117 4.660 -0.201 0.000 0.306 76 W C -0.430 176.183 176.519 0.157 0.000 1.149 76 W CA -1.010 56.389 57.345 0.091 0.000 1.271 76 W CB 0.686 30.182 29.460 0.060 0.000 1.243 76 W HN 0.085 nan 8.180 nan 0.000 0.459 77 L N 4.372 125.835 121.223 0.400 0.000 2.305 77 L HA 0.616 4.855 4.340 -0.169 0.000 0.284 77 L C 0.386 177.320 176.870 0.106 0.000 1.013 77 L CA -1.032 53.929 54.840 0.201 0.000 0.819 77 L CB 1.137 43.239 42.059 0.071 0.000 1.227 77 L HN 0.446 nan 8.230 nan 0.000 0.417 78 A N 4.313 127.037 122.820 -0.159 0.000 2.320 78 A HA 0.662 4.881 4.320 -0.169 0.000 0.287 78 A C -0.382 176.775 177.584 -0.712 0.000 1.181 78 A CA -0.331 51.141 52.037 -0.942 0.000 0.831 78 A CB 0.697 18.747 19.000 -1.584 0.000 1.102 78 A HN 0.440 nan 8.150 nan 0.000 0.513 79 V N 2.280 121.903 119.914 -0.484 0.000 2.540 79 V HA 0.713 4.732 4.120 -0.169 0.000 0.302 79 V C 0.253 176.313 176.094 -0.058 0.000 1.035 79 V CA -0.250 61.950 62.300 -0.167 0.000 0.873 79 V CB 1.921 33.684 31.823 -0.100 0.000 0.992 79 V HN 1.023 nan 8.190 nan 0.000 0.428 80 T N 3.827 118.388 114.554 0.012 0.000 2.893 80 T HA 0.781 5.030 4.350 -0.169 0.000 0.293 80 T C -1.380 173.168 174.700 -0.254 0.000 1.027 80 T CA -0.391 61.672 62.100 -0.063 0.000 0.988 80 T CB 1.658 70.510 68.868 -0.026 0.000 1.043 80 T HN 0.422 nan 8.240 nan 0.000 0.461 81 V N 4.390 124.146 119.914 -0.265 0.000 2.638 81 V HA 0.430 4.448 4.120 -0.169 0.000 0.306 81 V C -0.350 175.546 176.094 -0.330 0.000 1.052 81 V CA -1.087 61.037 62.300 -0.292 0.000 0.885 81 V CB 1.878 33.607 31.823 -0.158 0.000 0.999 81 V HN 0.984 nan 8.190 nan 0.000 0.424 82 D N 3.314 123.475 120.400 -0.399 0.000 2.344 82 D HA 0.027 4.566 4.640 -0.169 0.000 0.253 82 D C 1.485 177.786 176.300 0.001 0.000 1.255 82 D CA 0.350 54.264 54.000 -0.144 0.000 0.894 82 D CB 1.782 42.567 40.800 -0.025 0.000 1.067 82 D HN 0.826 nan 8.370 nan 0.000 0.492 83 T N 1.298 115.889 114.554 0.061 0.000 3.052 83 T HA -0.080 4.169 4.350 -0.169 0.000 0.270 83 T C 1.391 176.101 174.700 0.016 0.000 1.147 83 T CA 0.984 63.081 62.100 -0.005 0.000 1.089 83 T CB 0.151 68.991 68.868 -0.047 0.000 0.875 83 T HN 0.327 nan 8.240 nan 0.000 0.541 84 A N 1.719 124.585 122.820 0.076 0.000 1.944 84 A HA 0.285 4.504 4.320 -0.169 0.000 0.207 84 A C 2.546 180.175 177.584 0.076 0.000 1.265 84 A CA 0.831 52.926 52.037 0.096 0.000 0.712 84 A CB -0.398 18.669 19.000 0.110 0.000 0.915 84 A HN 0.626 nan 8.150 nan 0.000 0.470 85 S N -1.447 114.296 115.700 0.072 0.000 2.486 85 S HA 0.116 4.485 4.470 -0.169 0.000 0.220 85 S C 1.106 175.709 174.600 0.005 0.000 1.011 85 S CA 1.245 59.477 58.200 0.053 0.000 0.921 85 S CB 0.166 63.435 63.200 0.116 0.000 0.785 85 S HN 1.775 nan 8.310 nan 0.000 0.517 86 S N -0.076 115.610 115.700 -0.023 0.000 2.765 86 S HA -0.189 4.180 4.470 -0.169 0.000 0.266 86 S C 0.416 174.940 174.600 -0.126 0.000 1.302 86 S CA 0.679 58.839 58.200 -0.066 0.000 1.274 86 S CB -2.418 60.759 63.200 -0.038 0.000 1.559 86 S HN 1.775 nan 8.310 nan 0.000 0.658 87 A N 1.215 123.931 122.820 -0.173 0.000 2.448 87 A HA 0.624 4.843 4.320 -0.169 0.000 0.239 87 A C 0.513 177.916 177.584 -0.301 0.000 1.080 87 A CA 0.315 52.196 52.037 -0.260 0.000 0.779 87 A CB -0.053 18.709 19.000 -0.396 0.000 1.026 87 A HN 1.662 nan 8.150 nan 0.000 0.499 88 I N -1.869 118.537 120.570 -0.273 0.000 2.969 88 I HA 0.815 4.884 4.170 -0.169 0.000 0.307 88 I C -1.256 174.719 176.117 -0.236 0.000 1.149 88 I CA -1.046 60.098 61.300 -0.260 0.000 1.008 88 I CB 2.330 40.230 38.000 -0.168 0.000 1.232 88 I HN 0.329 nan 8.210 nan 0.000 0.435 89 V N 4.632 124.411 119.914 -0.225 0.000 2.638 89 V HA 0.644 4.663 4.120 -0.169 0.000 0.306 89 V C -0.742 175.343 176.094 -0.015 0.000 1.052 89 V CA -0.677 61.529 62.300 -0.158 0.000 0.885 89 V CB 1.968 33.635 31.823 -0.261 0.000 0.999 89 V HN 0.647 nan 8.190 nan 0.000 0.424 90 V N 4.673 124.597 119.914 0.016 0.000 2.789 90 V HA 0.933 4.952 4.120 -0.169 0.000 0.311 90 V C -0.319 175.798 176.094 0.039 0.000 1.073 90 V CA 0.105 62.440 62.300 0.058 0.000 0.921 90 V CB 2.671 34.490 31.823 -0.007 0.000 1.009 90 V HN 1.103 nan 8.190 nan 0.000 0.426 91 T N 2.834 117.405 114.554 0.028 0.000 2.906 91 T HA 0.578 4.827 4.350 -0.169 0.000 0.295 91 T C -0.817 173.720 174.700 -0.273 0.000 1.075 91 T CA -0.641 61.393 62.100 -0.111 0.000 1.005 91 T CB 1.885 70.697 68.868 -0.093 0.000 1.136 91 T HN 0.848 nan 8.240 nan 0.000 0.498 92 Q N 0.668 120.241 119.800 -0.378 0.000 2.245 92 Q HA 0.416 4.655 4.340 -0.169 0.000 0.256 92 Q C -1.154 174.511 176.000 -0.557 0.000 0.942 92 Q CA -0.716 54.914 55.803 -0.289 0.000 0.896 92 Q CB 0.736 29.401 28.738 -0.123 0.000 1.272 92 Q HN 0.776 nan 8.270 nan 0.000 0.442 93 H N 1.646 120.803 119.070 0.145 0.000 2.930 93 H HA 0.214 4.641 4.556 -0.215 0.000 0.371 93 H C 0.025 175.469 175.328 0.193 0.000 1.169 93 H CA -0.302 55.841 56.048 0.158 0.000 1.157 93 H CB 2.167 32.033 29.762 0.174 0.000 1.789 93 H HN 0.938 nan 8.280 nan 0.000 0.547 94 G N 0.763 109.715 108.800 0.253 0.000 2.985 94 G HA2 0.069 3.928 3.960 -0.169 0.000 0.209 94 G HA3 0.069 3.928 3.960 -0.169 0.000 0.209 94 G C 0.563 175.614 174.900 0.251 0.000 1.165 94 G CA 0.126 45.355 45.100 0.215 0.000 0.776 94 G HN 0.422 nan 8.290 nan 0.000 0.541 95 R N -0.844 119.733 120.500 0.128 0.000 2.579 95 R HA 0.313 4.552 4.340 -0.169 0.000 0.260 95 R C -1.547 174.424 176.300 -0.550 0.000 1.103 95 R CA -0.614 55.391 56.100 -0.158 0.000 0.942 95 R CB 1.658 31.897 30.300 -0.102 0.000 1.251 95 R HN -0.099 nan 8.270 nan 0.000 0.450 96 V N 4.091 123.361 119.914 -1.074 0.000 2.381 96 V HA 0.249 4.268 4.120 -0.169 0.000 0.257 96 V C 0.339 175.913 176.094 -0.866 0.000 1.057 96 V CA 0.263 61.698 62.300 -1.441 0.000 1.013 96 V CB 0.130 30.854 31.823 -1.832 0.000 1.069 96 V HN 0.873 nan 8.190 nan 0.000 0.484 97 T N 0.397 114.563 114.554 -0.647 0.000 2.865 97 T HA 0.359 4.607 4.350 -0.169 0.000 0.294 97 T C 0.925 175.404 174.700 -0.367 0.000 1.119 97 T CA -0.152 61.695 62.100 -0.421 0.000 1.007 97 T CB 1.864 70.567 68.868 -0.275 0.000 1.225 97 T HN 0.171 nan 8.240 nan 0.000 0.515 98 S N 0.013 115.545 115.700 -0.281 0.000 2.368 98 S HA -0.089 4.280 4.470 -0.169 0.000 0.225 98 S C 2.118 176.586 174.600 -0.219 0.000 1.030 98 S CA 1.220 59.277 58.200 -0.238 0.000 0.999 98 S CB -0.540 62.581 63.200 -0.132 0.000 0.844 98 S HN 0.558 nan 8.310 nan 0.000 0.459 99 V N 1.901 121.720 119.914 -0.158 0.000 2.295 99 V HA -0.228 3.791 4.120 -0.169 0.000 0.246 99 V C 2.624 178.651 176.094 -0.111 0.000 1.049 99 V CA 1.784 64.025 62.300 -0.099 0.000 1.024 99 V CB -1.169 30.625 31.823 -0.049 0.000 0.648 99 V HN 0.542 nan 8.190 nan 0.000 0.447 100 A N -0.220 122.492 122.820 -0.181 0.000 1.877 100 A HA -0.178 4.040 4.320 -0.169 0.000 0.216 100 A C 2.379 179.714 177.584 -0.415 0.000 1.186 100 A CA 2.190 54.049 52.037 -0.296 0.000 0.620 100 A CB -0.785 17.909 19.000 -0.511 0.000 0.822 100 A HN 0.342 nan 8.150 nan 0.000 0.443 101 V N -0.110 119.544 119.914 -0.433 0.000 2.332 101 V HA -0.355 3.663 4.120 -0.169 0.000 0.248 101 V C 2.653 178.361 176.094 -0.642 0.000 1.055 101 V CA 2.394 64.316 62.300 -0.630 0.000 1.038 101 V CB -1.019 30.382 31.823 -0.704 0.000 0.651 101 V HN 0.649 nan 8.190 nan 0.000 0.450 102 Q N -0.803 118.677 119.800 -0.534 0.000 2.084 102 Q HA -0.243 3.996 4.340 -0.169 0.000 0.202 102 Q C 2.339 178.184 176.000 -0.259 0.000 0.978 102 Q CA 1.928 57.273 55.803 -0.762 0.000 0.844 102 Q CB -0.334 27.939 28.738 -0.774 0.000 0.898 102 Q HN 0.808 nan 8.270 nan 0.000 0.426 103 H N -0.154 118.838 119.070 -0.131 0.000 2.387 103 H HA -0.179 4.294 4.556 -0.138 0.000 0.299 103 H C 1.844 177.226 175.328 0.090 0.000 1.090 103 H CA 2.239 58.323 56.048 0.061 0.000 1.332 103 H CB -0.215 29.614 29.762 0.112 0.000 1.386 103 H HN 0.375 nan 8.280 nan 0.000 0.516 104 H N -0.673 118.265 119.070 -0.221 0.000 2.326 104 H HA -0.132 4.301 4.556 -0.205 0.000 0.301 104 H C 1.782 177.048 175.328 -0.104 0.000 1.081 104 H CA 2.124 58.008 56.048 -0.272 0.000 1.334 104 H CB -0.504 29.004 29.762 -0.423 0.000 1.385 104 H HN 0.338 nan 8.280 nan 0.000 0.504 105 W N 0.696 121.823 121.300 -0.289 0.000 2.388 105 W HA 0.063 4.634 4.660 -0.148 0.000 0.294 105 W C 2.739 179.198 176.519 -0.100 0.000 1.212 105 W CA 1.296 58.498 57.345 -0.238 0.000 1.271 105 W CB -1.142 28.194 29.460 -0.206 0.000 1.126 105 W HN 0.422 nan 8.180 nan 0.000 0.535 106 A N 0.146 123.111 122.820 0.241 0.000 1.940 106 A HA -0.203 4.016 4.320 -0.169 0.000 0.219 106 A C 2.019 179.700 177.584 0.162 0.000 1.176 106 A CA 2.557 54.753 52.037 0.264 0.000 0.631 106 A CB -1.043 18.234 19.000 0.462 0.000 0.814 106 A HN 0.222 nan 8.150 nan 0.000 0.446 107 T N 0.054 114.661 114.554 0.087 0.000 2.770 107 T HA 0.069 4.318 4.350 -0.169 0.000 0.263 107 T C 2.283 176.982 174.700 -0.002 0.000 1.039 107 T CA 1.410 63.532 62.100 0.036 0.000 1.142 107 T CB -0.453 68.379 68.868 -0.059 0.000 0.868 107 T HN 0.594 nan 8.240 nan 0.000 0.435 108 A N 1.274 124.041 122.820 -0.089 0.000 1.883 108 A HA -0.049 4.169 4.320 -0.169 0.000 0.217 108 A C 2.291 179.964 177.584 0.147 0.000 1.186 108 A CA 1.312 53.294 52.037 -0.093 0.000 0.624 108 A CB -0.891 17.974 19.000 -0.226 0.000 0.822 108 A HN 0.503 nan 8.150 nan 0.000 0.444 109 I N -0.214 120.498 120.570 0.236 0.000 2.163 109 I HA -0.321 3.748 4.170 -0.169 0.000 0.243 109 I C 2.962 179.204 176.117 0.209 0.000 1.085 109 I CA 1.142 62.572 61.300 0.216 0.000 1.347 109 I CB -0.309 37.632 38.000 -0.098 0.000 1.044 109 I HN 0.370 nan 8.210 nan 0.000 0.408 110 A N 0.033 122.958 122.820 0.174 0.000 1.978 110 A HA -0.150 4.069 4.320 -0.169 0.000 0.220 110 A C 2.362 180.067 177.584 0.201 0.000 1.170 110 A CA 1.904 54.055 52.037 0.190 0.000 0.636 110 A CB -0.738 18.363 19.000 0.168 0.000 0.810 110 A HN 0.291 nan 8.150 nan 0.000 0.448 111 V N -0.858 119.160 119.914 0.174 0.000 2.426 111 V HA -0.032 3.987 4.120 -0.169 0.000 0.242 111 V C 2.109 178.368 176.094 0.275 0.000 1.036 111 V CA 1.533 63.943 62.300 0.184 0.000 1.044 111 V CB -0.404 31.461 31.823 0.070 0.000 0.688 111 V HN 0.530 nan 8.190 nan 0.000 0.462 112 L N -0.366 120.974 121.223 0.196 0.000 2.664 112 L HA 0.560 4.799 4.340 -0.169 0.000 0.233 112 L C 0.994 178.108 176.870 0.408 0.000 1.113 112 L CA 0.584 55.514 54.840 0.150 0.000 0.896 112 L CB -0.022 41.950 42.059 -0.145 0.000 1.163 112 L HN 0.513 nan 8.230 nan 0.000 0.497 113 G N 1.257 110.300 108.800 0.404 0.000 2.661 113 G HA2 -0.223 3.636 3.960 -0.169 0.000 0.685 113 G HA3 -0.223 3.636 3.960 -0.169 0.000 0.685 113 G C -0.639 174.369 174.900 0.180 0.000 1.298 113 G CA -0.773 44.523 45.100 0.326 0.000 0.855 113 G HN 0.206 nan 8.290 nan 0.000 0.560 114 R N 1.493 122.036 120.500 0.071 0.000 2.267 114 R HA 0.491 4.730 4.340 -0.169 0.000 0.319 114 R C -1.597 174.518 176.300 -0.308 0.000 1.067 114 R CA -1.018 55.017 56.100 -0.109 0.000 0.936 114 R CB 0.661 30.997 30.300 0.059 0.000 1.006 114 R HN 0.502 nan 8.270 nan 0.000 0.452 115 P HA 0.140 nan 4.420 nan 0.000 0.278 115 P C -0.650 176.347 177.300 -0.506 0.000 1.258 115 P CA -0.500 62.074 63.100 -0.876 0.000 0.811 115 P CB 1.202 31.703 31.700 -1.999 0.000 1.063 116 K N -0.155 120.024 120.400 -0.368 0.000 2.186 116 K HA 0.285 4.504 4.320 -0.169 0.000 0.202 116 K C 0.862 177.335 176.600 -0.212 0.000 1.052 116 K CA 0.714 56.869 56.287 -0.219 0.000 0.965 116 K CB -0.128 32.290 32.500 -0.136 0.000 0.746 116 K HN 0.643 nan 8.250 nan 0.000 0.457 117 A N 0.642 123.306 122.820 -0.260 0.000 2.589 117 A HA 0.694 4.913 4.320 -0.169 0.000 0.296 117 A C -1.326 176.135 177.584 -0.205 0.000 1.062 117 A CA -0.703 51.221 52.037 -0.189 0.000 0.686 117 A CB 1.240 20.187 19.000 -0.088 0.000 1.282 117 A HN 0.063 nan 8.150 nan 0.000 0.404 118 I N 1.515 121.985 120.570 -0.166 0.000 2.498 118 I HA 0.412 4.481 4.170 -0.169 0.000 0.290 118 I C -0.375 175.764 176.117 0.037 0.000 1.032 118 I CA -0.882 60.356 61.300 -0.104 0.000 1.073 118 I CB 2.134 39.919 38.000 -0.358 0.000 1.251 118 I HN 0.452 nan 8.210 nan 0.000 0.426 119 K N 4.946 125.384 120.400 0.063 0.000 2.185 119 K HA 0.654 4.873 4.320 -0.169 0.000 0.269 119 K C -0.483 176.122 176.600 0.009 0.000 0.987 119 K CA -0.067 56.258 56.287 0.063 0.000 0.865 119 K CB 1.615 34.122 32.500 0.011 0.000 1.090 119 K HN 0.888 nan 8.250 nan 0.000 0.450 120 T N -0.517 114.032 114.554 -0.009 0.000 2.618 120 T HA 0.514 4.763 4.350 -0.169 0.000 0.286 120 T C -0.511 174.124 174.700 -0.109 0.000 1.027 120 T CA -0.650 61.298 62.100 -0.253 0.000 1.063 120 T CB 1.120 69.455 68.868 -0.889 0.000 1.440 120 T HN 0.498 nan 8.240 nan 0.000 0.505 121 D N -0.559 119.789 120.400 -0.085 0.000 2.592 121 D HA 0.349 4.888 4.640 -0.169 0.000 0.259 121 D C 0.240 176.654 176.300 0.190 0.000 1.144 121 D CA -0.921 53.122 54.000 0.073 0.000 1.080 121 D CB -0.069 40.793 40.800 0.105 0.000 1.225 121 D HN 0.494 nan 8.370 nan 0.000 0.619 122 N N -1.095 117.693 118.700 0.147 0.000 2.609 122 N HA 0.181 4.820 4.740 -0.169 0.000 0.190 122 N C 0.812 176.431 175.510 0.182 0.000 1.157 122 N CA 0.490 53.626 53.050 0.144 0.000 0.918 122 N CB -0.237 38.295 38.487 0.076 0.000 0.978 122 N HN 0.564 nan 8.380 nan 0.000 0.448 123 G N 0.227 109.190 108.800 0.270 0.000 2.349 123 G HA2 -0.049 3.810 3.960 -0.169 0.000 0.232 123 G HA3 -0.049 3.810 3.960 -0.169 0.000 0.232 123 G C 1.081 176.014 174.900 0.055 0.000 1.240 123 G CA 0.242 45.429 45.100 0.145 0.000 0.870 123 G HN 0.315 nan 8.290 nan 0.000 0.528 124 S N 0.329 115.994 115.700 -0.059 0.000 2.419 124 S HA -0.256 4.113 4.470 -0.169 0.000 0.233 124 S C 2.416 176.937 174.600 -0.132 0.000 1.016 124 S CA 1.613 59.772 58.200 -0.068 0.000 0.974 124 S CB -0.963 62.184 63.200 -0.089 0.000 0.786 124 S HN 1.215 nan 8.310 nan 0.000 0.492 125 C N -0.556 118.550 119.300 -0.324 0.000 2.432 125 C HA 0.253 4.611 4.460 -0.169 0.000 0.282 125 C C 1.999 176.754 174.990 -0.391 0.000 1.388 125 C CA -0.293 58.453 59.018 -0.454 0.000 1.777 125 C CB -2.024 25.287 27.740 -0.716 0.000 1.882 125 C HN 0.451 nan 8.230 nan 0.000 0.520 126 F N 2.265 122.254 119.950 0.065 0.000 2.505 126 F HA 0.130 4.533 4.527 -0.207 0.000 0.289 126 F C 2.634 178.611 175.800 0.295 0.000 1.101 126 F CA 1.382 59.503 58.000 0.200 0.000 1.446 126 F CB -0.970 38.203 39.000 0.288 0.000 1.123 126 F HN 0.306 nan 8.300 nan 0.000 0.564 127 T N -2.402 112.356 114.554 0.340 0.000 3.086 127 T HA 0.111 4.360 4.350 -0.169 0.000 0.250 127 T C 0.843 175.638 174.700 0.159 0.000 1.074 127 T CA 0.133 62.379 62.100 0.242 0.000 0.988 127 T CB -0.850 68.111 68.868 0.156 0.000 0.988 127 T HN 0.102 nan 8.240 nan 0.000 0.530 128 S N 1.030 116.805 115.700 0.125 0.000 2.562 128 S HA 0.222 4.590 4.470 -0.169 0.000 0.281 128 S C 1.235 175.904 174.600 0.114 0.000 1.333 128 S CA -0.743 57.507 58.200 0.082 0.000 1.052 128 S CB 1.425 64.645 63.200 0.034 0.000 0.884 128 S HN 0.425 nan 8.310 nan 0.000 0.506 129 K N 1.688 122.142 120.400 0.090 0.000 2.160 129 K HA -0.170 4.049 4.320 -0.169 0.000 0.206 129 K C 2.179 178.854 176.600 0.125 0.000 1.047 129 K CA 1.659 58.006 56.287 0.100 0.000 0.930 129 K CB -0.540 32.003 32.500 0.072 0.000 0.720 129 K HN 0.686 nan 8.250 nan 0.000 0.450 130 S N -0.408 115.361 115.700 0.115 0.000 2.355 130 S HA -0.110 4.259 4.470 -0.169 0.000 0.222 130 S C 1.763 176.495 174.600 0.220 0.000 1.031 130 S CA 1.951 60.236 58.200 0.142 0.000 0.993 130 S CB -0.356 62.900 63.200 0.093 0.000 0.859 130 S HN 0.473 nan 8.310 nan 0.000 0.453 131 T N 1.282 115.957 114.554 0.203 0.000 2.857 131 T HA 0.048 4.296 4.350 -0.169 0.000 0.266 131 T C 1.940 176.867 174.700 0.379 0.000 1.048 131 T CA 1.223 63.494 62.100 0.284 0.000 1.139 131 T CB -0.278 68.724 68.868 0.224 0.000 0.874 131 T HN 0.285 nan 8.240 nan 0.000 0.455 132 R N 1.371 122.051 120.500 0.299 0.000 2.096 132 R HA -0.028 4.211 4.340 -0.169 0.000 0.235 132 R C 2.188 178.640 176.300 0.253 0.000 1.127 132 R CA 1.454 57.722 56.100 0.280 0.000 0.968 132 R CB -0.201 30.227 30.300 0.214 0.000 0.861 132 R HN 0.466 nan 8.270 nan 0.000 0.440 133 E N -1.841 118.506 120.200 0.244 0.000 2.158 133 E HA -0.163 4.086 4.350 -0.169 0.000 0.191 133 E C 1.382 178.141 176.600 0.264 0.000 0.982 133 E CA 0.846 57.368 56.400 0.203 0.000 0.823 133 E CB -0.162 29.637 29.700 0.166 0.000 0.766 133 E HN 0.409 nan 8.360 nan 0.000 0.468 134 W N 0.919 122.323 121.300 0.174 0.000 2.354 134 W HA -0.219 4.349 4.660 -0.153 0.000 0.315 134 W C 1.685 178.378 176.519 0.290 0.000 1.206 134 W CA 0.853 58.348 57.345 0.251 0.000 1.290 134 W CB -0.143 29.486 29.460 0.281 0.000 1.152 134 W HN 0.017 nan 8.180 nan 0.000 0.489 135 L N 0.940 122.551 121.223 0.646 0.000 2.013 135 L HA -0.237 4.002 4.340 -0.169 0.000 0.212 135 L C 2.583 179.557 176.870 0.175 0.000 1.073 135 L CA 2.413 57.479 54.840 0.377 0.000 0.753 135 L CB -2.247 39.948 42.059 0.228 0.000 0.890 135 L HN 0.231 nan 8.230 nan 0.000 0.432 136 A N -0.517 122.393 122.820 0.150 0.000 1.917 136 A HA -0.262 3.957 4.320 -0.169 0.000 0.219 136 A C 2.478 180.061 177.584 -0.001 0.000 1.182 136 A CA 1.882 53.960 52.037 0.069 0.000 0.633 136 A CB -0.522 18.522 19.000 0.073 0.000 0.819 136 A HN 0.354 nan 8.150 nan 0.000 0.448 137 R N -2.197 118.277 120.500 -0.044 0.000 2.096 137 R HA -0.179 4.060 4.340 -0.169 0.000 0.235 137 R C 1.768 177.891 176.300 -0.295 0.000 1.127 137 R CA 1.619 57.605 56.100 -0.189 0.000 0.968 137 R CB -0.304 29.831 30.300 -0.274 0.000 0.861 137 R HN 0.751 nan 8.270 nan 0.000 0.440 138 W N -0.075 121.025 121.300 -0.333 0.000 2.937 138 W HA 0.125 4.699 4.660 -0.143 0.000 0.245 138 W C 1.064 177.455 176.519 -0.214 0.000 1.306 138 W CA 0.957 58.099 57.345 -0.338 0.000 1.470 138 W CB 0.154 29.319 29.460 -0.491 0.000 1.132 138 W HN 0.293 nan 8.180 nan 0.000 0.675 139 G N 1.218 110.025 108.800 0.012 0.000 2.221 139 G HA2 -0.319 3.540 3.960 -0.169 0.000 0.265 139 G HA3 -0.319 3.540 3.960 -0.169 0.000 0.265 139 G C -0.198 174.695 174.900 -0.012 0.000 1.041 139 G CA -0.153 44.941 45.100 -0.010 0.000 0.807 139 G HN 0.233 nan 8.290 nan 0.000 0.502 140 I N 0.916 121.482 120.570 -0.007 0.000 2.339 140 I HA 0.584 4.653 4.170 -0.169 0.000 0.290 140 I C 0.944 177.024 176.117 -0.061 0.000 0.994 140 I CA -0.620 60.627 61.300 -0.088 0.000 1.191 140 I CB 1.622 39.512 38.000 -0.184 0.000 1.343 140 I HN 0.303 nan 8.210 nan 0.000 0.458 141 A N 6.363 129.146 122.820 -0.062 0.000 2.425 141 A HA 0.236 4.455 4.320 -0.169 0.000 0.242 141 A C -0.454 177.149 177.584 0.032 0.000 1.077 141 A CA 0.224 52.256 52.037 -0.008 0.000 0.781 141 A CB 0.175 19.163 19.000 -0.020 0.000 1.020 141 A HN 0.893 nan 8.150 nan 0.000 0.494 142 H N -0.228 118.814 119.070 -0.047 0.000 2.806 142 H HA 0.575 5.033 4.556 -0.163 0.000 0.367 142 H C -1.357 173.963 175.328 -0.014 0.000 1.136 142 H CA -0.522 55.503 56.048 -0.039 0.000 1.178 142 H CB 1.765 31.532 29.762 0.008 0.000 1.718 142 H HN 0.634 nan 8.280 nan 0.000 0.540 143 T N 2.962 117.513 114.554 -0.006 0.000 2.916 143 T HA 0.251 4.500 4.350 -0.169 0.000 0.298 143 T C -0.645 173.924 174.700 -0.218 0.000 1.031 143 T CA -0.848 61.159 62.100 -0.155 0.000 0.993 143 T CB 1.587 70.429 68.868 -0.044 0.000 1.045 143 T HN 0.667 nan 8.240 nan 0.000 0.454 144 T N -0.205 114.209 114.554 -0.234 0.000 2.807 144 T HA 0.752 5.001 4.350 -0.169 0.000 0.279 144 T C 0.762 175.427 174.700 -0.059 0.000 0.993 144 T CA -0.544 61.479 62.100 -0.129 0.000 0.970 144 T CB 1.841 70.639 68.868 -0.117 0.000 0.950 144 T HN 0.613 nan 8.240 nan 0.000 0.441 145 G N 2.523 111.307 108.800 -0.027 0.000 2.992 145 G HA2 0.579 4.438 3.960 -0.169 0.000 0.201 145 G HA3 0.579 4.438 3.960 -0.169 0.000 0.201 145 G C -0.562 174.339 174.900 0.002 0.000 2.057 145 G CA -0.393 44.696 45.100 -0.017 0.000 0.800 145 G HN 0.782 nan 8.290 nan 0.000 0.700 146 I N 0.351 120.927 120.570 0.011 0.000 2.787 146 I HA 0.376 4.445 4.170 -0.169 0.000 0.294 146 I C -2.744 173.393 176.117 0.033 0.000 1.365 146 I CA -2.094 59.221 61.300 0.024 0.000 1.029 146 I CB 2.255 40.264 38.000 0.016 0.000 1.313 146 I HN 0.071 nan 8.210 nan 0.000 0.431 147 P HA 0.334 nan 4.420 nan 0.000 0.257 147 P C -0.119 177.207 177.300 0.044 0.000 1.227 147 P CA 0.505 63.640 63.100 0.059 0.000 0.981 147 P CB -0.056 31.685 31.700 0.069 0.000 1.044 148 G N 2.745 111.567 108.800 0.036 0.000 2.335 148 G HA2 -0.017 3.841 3.960 -0.169 0.000 0.291 148 G HA3 -0.017 3.841 3.960 -0.169 0.000 0.291 148 G C -0.460 174.451 174.900 0.019 0.000 1.261 148 G CA -0.615 44.501 45.100 0.028 0.000 0.871 148 G HN 0.247 nan 8.290 nan 0.000 0.491 149 N N 1.083 119.792 118.700 0.015 0.000 2.322 149 N HA 0.114 4.753 4.740 -0.169 0.000 0.216 149 N C 0.920 176.431 175.510 0.001 0.000 1.144 149 N CA 0.564 53.619 53.050 0.010 0.000 0.830 149 N CB 0.588 39.084 38.487 0.016 0.000 1.034 149 N HN 0.661 nan 8.380 nan 0.000 0.484 150 S N 0.254 115.953 115.700 -0.003 0.000 2.564 150 S HA -0.008 4.361 4.470 -0.169 0.000 0.278 150 S C 0.548 175.128 174.600 -0.034 0.000 1.333 150 S CA -0.593 57.599 58.200 -0.012 0.000 1.048 150 S CB 1.592 64.787 63.200 -0.008 0.000 0.900 150 S HN 0.196 nan 8.310 nan 0.000 0.505 151 Q N 1.593 121.365 119.800 -0.048 0.000 2.604 151 Q HA 0.081 4.320 4.340 -0.169 0.000 0.307 151 Q C 0.983 176.930 176.000 -0.088 0.000 1.208 151 Q CA 1.350 57.100 55.803 -0.089 0.000 1.059 151 Q CB -0.813 27.869 28.738 -0.094 0.000 1.127 151 Q HN 1.256 nan 8.270 nan 0.000 0.425 152 G N 3.257 111.999 108.800 -0.097 0.000 2.870 152 G HA2 -0.136 3.723 3.960 -0.169 0.000 0.216 152 G HA3 -0.136 3.723 3.960 -0.169 0.000 0.216 152 G C 0.399 175.261 174.900 -0.064 0.000 0.973 152 G CA 0.123 45.173 45.100 -0.083 0.000 0.807 152 G HN 0.512 nan 8.290 nan 0.000 0.573 153 Q N -0.557 119.209 119.800 -0.057 0.000 1.988 153 Q HA 0.622 4.861 4.340 -0.169 0.000 0.202 153 Q C 1.941 177.920 176.000 -0.035 0.000 0.760 153 Q CA 1.321 57.101 55.803 -0.039 0.000 0.940 153 Q CB 0.313 29.039 28.738 -0.019 0.000 1.214 153 Q HN 0.563 nan 8.270 nan 0.000 0.432 154 A N 0.409 123.201 122.820 -0.046 0.000 1.873 154 A HA -0.141 4.078 4.320 -0.169 0.000 0.215 154 A C 1.919 179.482 177.584 -0.034 0.000 1.186 154 A CA 1.476 53.495 52.037 -0.031 0.000 0.616 154 A CB -0.363 18.619 19.000 -0.029 0.000 0.823 154 A HN 0.476 nan 8.150 nan 0.000 0.442 155 M N -0.919 118.645 119.600 -0.060 0.000 2.108 155 M HA -0.130 4.249 4.480 -0.169 0.000 0.261 155 M C 2.074 178.345 176.300 -0.049 0.000 1.066 155 M CA 1.711 56.975 55.300 -0.059 0.000 1.107 155 M CB -0.127 32.420 32.600 -0.089 0.000 1.356 155 M HN 0.295 nan 8.290 nan 0.000 0.406 156 V N -0.300 119.586 119.914 -0.047 0.000 2.809 156 V HA -0.191 3.827 4.120 -0.169 0.000 0.256 156 V C 1.782 177.860 176.094 -0.026 0.000 1.080 156 V CA 1.811 64.085 62.300 -0.043 0.000 1.102 156 V CB -0.290 31.509 31.823 -0.041 0.000 0.705 156 V HN 0.459 nan 8.190 nan 0.000 0.475 157 E N 0.572 120.762 120.200 -0.016 0.000 2.072 157 E HA -0.208 4.041 4.350 -0.169 0.000 0.191 157 E C 2.369 178.967 176.600 -0.003 0.000 0.985 157 E CA 1.517 57.917 56.400 -0.001 0.000 0.801 157 E CB -0.305 29.397 29.700 0.004 0.000 0.750 157 E HN 0.581 nan 8.360 nan 0.000 0.452 158 R N -0.478 120.016 120.500 -0.010 0.000 2.115 158 R HA 0.007 4.246 4.340 -0.169 0.000 0.226 158 R C 2.063 178.353 176.300 -0.017 0.000 1.100 158 R CA 1.077 57.171 56.100 -0.009 0.000 0.980 158 R CB -0.198 30.097 30.300 -0.008 0.000 0.875 158 R HN 0.195 nan 8.270 nan 0.000 0.445 159 A N 1.422 124.225 122.820 -0.028 0.000 1.933 159 A HA -0.176 4.043 4.320 -0.169 0.000 0.218 159 A C 1.669 179.236 177.584 -0.029 0.000 1.175 159 A CA 1.512 53.525 52.037 -0.039 0.000 0.628 159 A CB -0.513 18.453 19.000 -0.058 0.000 0.814 159 A HN 0.409 nan 8.150 nan 0.000 0.444 160 N N -0.275 118.415 118.700 -0.018 0.000 2.084 160 N HA -0.178 4.461 4.740 -0.169 0.000 0.190 160 N C 1.879 177.386 175.510 -0.005 0.000 1.030 160 N CA 1.554 54.600 53.050 -0.007 0.000 0.849 160 N CB -0.484 38.009 38.487 0.010 0.000 1.012 160 N HN 0.627 nan 8.380 nan 0.000 0.423 161 R N 0.584 121.082 120.500 -0.004 0.000 2.082 161 R HA -0.101 4.138 4.340 -0.169 0.000 0.234 161 R C 2.133 178.430 176.300 -0.006 0.000 1.136 161 R CA 1.194 57.292 56.100 -0.003 0.000 0.935 161 R CB -0.404 29.895 30.300 -0.001 0.000 0.842 161 R HN 0.030 nan 8.270 nan 0.000 0.430 162 L N 0.651 121.867 121.223 -0.011 0.000 1.971 162 L HA -0.237 4.002 4.340 -0.169 0.000 0.215 162 L C 2.402 179.264 176.870 -0.012 0.000 1.072 162 L CA 1.603 56.434 54.840 -0.014 0.000 0.758 162 L CB -0.870 41.176 42.059 -0.022 0.000 0.889 162 L HN 0.313 nan 8.230 nan 0.000 0.433 163 L N -0.677 120.536 121.223 -0.016 0.000 2.012 163 L HA -0.254 3.985 4.340 -0.169 0.000 0.210 163 L C 2.456 179.324 176.870 -0.004 0.000 1.073 163 L CA 1.874 56.707 54.840 -0.012 0.000 0.748 163 L CB -0.551 41.498 42.059 -0.017 0.000 0.891 163 L HN 0.183 nan 8.230 nan 0.000 0.431 164 K N -0.576 119.822 120.400 -0.004 0.000 2.057 164 K HA -0.163 4.056 4.320 -0.169 0.000 0.207 164 K C 1.865 178.465 176.600 0.000 0.000 1.049 164 K CA 1.600 57.886 56.287 -0.003 0.000 0.931 164 K CB -0.304 32.193 32.500 -0.005 0.000 0.714 164 K HN 0.423 nan 8.250 nan 0.000 0.440 165 D N 0.272 120.672 120.400 -0.000 0.000 2.117 165 D HA -0.123 4.415 4.640 -0.169 0.000 0.197 165 D C 2.023 178.327 176.300 0.007 0.000 0.987 165 D CA 0.849 54.851 54.000 0.002 0.000 0.829 165 D CB 0.031 40.831 40.800 0.000 0.000 0.961 165 D HN 0.016 nan 8.370 nan 0.000 0.460 166 R N 0.658 121.163 120.500 0.007 0.000 2.096 166 R HA -0.027 4.212 4.340 -0.169 0.000 0.235 166 R C 2.453 178.766 176.300 0.023 0.000 1.127 166 R CA 0.331 56.440 56.100 0.015 0.000 0.968 166 R CB -0.781 29.527 30.300 0.014 0.000 0.861 166 R HN 0.355 nan 8.270 nan 0.000 0.440 167 I N -0.165 120.417 120.570 0.020 0.000 2.202 167 I HA -0.237 3.832 4.170 -0.169 0.000 0.242 167 I C 2.701 178.838 176.117 0.032 0.000 1.091 167 I CA 0.956 62.272 61.300 0.027 0.000 1.368 167 I CB -0.325 37.684 38.000 0.015 0.000 1.058 167 I HN 0.135 nan 8.210 nan 0.000 0.410 168 R N 0.814 121.327 120.500 0.022 0.000 2.105 168 R HA -0.154 4.085 4.340 -0.169 0.000 0.239 168 R C 2.228 178.544 176.300 0.026 0.000 1.135 168 R CA 1.458 57.573 56.100 0.024 0.000 0.967 168 R CB -0.080 30.227 30.300 0.013 0.000 0.861 168 R HN 0.192 nan 8.270 nan 0.000 0.442 169 V N 1.154 121.081 119.914 0.021 0.000 2.358 169 V HA -0.215 3.804 4.120 -0.169 0.000 0.246 169 V C 2.263 178.370 176.094 0.022 0.000 1.047 169 V CA 1.482 63.793 62.300 0.017 0.000 1.035 169 V CB -0.301 31.531 31.823 0.014 0.000 0.658 169 V HN 0.335 nan 8.190 nan 0.000 0.452 170 L N -0.141 121.103 121.223 0.036 0.000 2.217 170 L HA -0.017 4.222 4.340 -0.169 0.000 0.211 170 L C 2.647 179.556 176.870 0.065 0.000 1.107 170 L CA 1.089 55.956 54.840 0.045 0.000 0.783 170 L CB -0.760 41.335 42.059 0.059 0.000 0.919 170 L HN 0.344 nan 8.230 nan 0.000 0.442 171 A N 0.495 123.368 122.820 0.089 0.000 1.840 171 A HA -0.177 4.042 4.320 -0.169 0.000 0.214 171 A C 2.162 179.797 177.584 0.085 0.000 1.198 171 A CA 1.333 53.469 52.037 0.165 0.000 0.608 171 A CB -0.418 18.669 19.000 0.145 0.000 0.839 171 A HN 0.368 nan 8.150 nan 0.000 0.443 172 E N -0.574 119.649 120.200 0.039 0.000 2.153 172 E HA -0.103 4.145 4.350 -0.169 0.000 0.194 172 E C 1.994 178.559 176.600 -0.060 0.000 0.988 172 E CA 0.678 57.074 56.400 -0.006 0.000 0.811 172 E CB -0.336 29.366 29.700 0.003 0.000 0.746 172 E HN 0.618 nan 8.360 nan 0.000 0.466 173 G N 1.045 109.816 108.800 -0.048 0.000 2.448 173 G HA2 -0.219 3.640 3.960 -0.169 0.000 0.219 173 G HA3 -0.219 3.640 3.960 -0.169 0.000 0.219 173 G C 1.094 175.912 174.900 -0.136 0.000 1.127 173 G CA 0.658 45.718 45.100 -0.067 0.000 0.766 173 G HN 0.150 nan 8.290 nan 0.000 0.552 174 D N 0.141 120.409 120.400 -0.221 0.000 2.342 174 D HA 0.199 4.738 4.640 -0.169 0.000 0.221 174 D C 1.827 177.674 176.300 -0.754 0.000 1.101 174 D CA 0.684 54.418 54.000 -0.443 0.000 0.837 174 D CB 0.313 40.835 40.800 -0.463 0.000 0.938 174 D HN 0.357 nan 8.370 nan 0.000 0.508 175 G N 1.309 109.839 108.800 -0.450 0.000 2.159 175 G HA2 -0.278 3.581 3.960 -0.169 0.000 0.256 175 G HA3 -0.278 3.581 3.960 -0.169 0.000 0.256 175 G C 0.070 174.824 174.900 -0.243 0.000 0.977 175 G CA -0.428 44.465 45.100 -0.344 0.000 0.652 175 G HN 0.213 nan 8.290 nan 0.000 0.531 176 F N 0.424 120.370 119.950 -0.007 0.000 2.467 176 F HA 0.646 5.071 4.527 -0.170 0.000 0.349 176 F C 1.465 177.259 175.800 -0.011 0.000 1.182 176 F CA -1.182 56.812 58.000 -0.010 0.000 1.279 176 F CB 0.853 39.847 39.000 -0.010 0.000 1.626 176 F HN -0.039 nan 8.300 nan 0.000 0.596 177 M N 0.942 120.623 119.600 0.135 0.000 2.557 177 M HA -0.084 4.295 4.480 -0.169 0.000 0.259 177 M C 1.522 177.862 176.300 0.066 0.000 1.086 177 M CA 0.853 56.196 55.300 0.072 0.000 1.096 177 M CB -0.462 32.162 32.600 0.039 0.000 1.424 177 M HN 0.239 nan 8.290 nan 0.000 0.488 178 K N -0.360 120.091 120.400 0.085 0.000 2.989 178 K HA 0.316 4.535 4.320 -0.169 0.000 0.260 178 K C 0.109 176.719 176.600 0.018 0.000 0.982 178 K CA -0.547 55.763 56.287 0.039 0.000 1.553 178 K CB -0.466 32.051 32.500 0.028 0.000 3.152 178 K HN 0.009 nan 8.250 nan 0.000 0.970 179 R N 0.872 121.357 120.500 -0.025 0.000 2.438 179 R HA 0.253 4.492 4.340 -0.169 0.000 0.287 179 R C 0.117 176.326 176.300 -0.153 0.000 1.077 179 R CA -0.312 55.743 56.100 -0.075 0.000 1.034 179 R CB 0.183 30.433 30.300 -0.084 0.000 0.993 179 R HN 0.653 nan 8.270 nan 0.000 0.459 180 I N 6.088 126.539 120.570 -0.198 0.000 2.474 180 I HA 0.265 4.334 4.170 -0.169 0.000 0.287 180 I C -2.109 173.734 176.117 -0.457 0.000 1.048 180 I CA -2.419 58.622 61.300 -0.432 0.000 1.383 180 I CB 1.274 39.120 38.000 -0.257 0.000 1.412 180 I HN 0.580 nan 8.210 nan 0.000 0.531 181 P HA 0.010 nan 4.420 nan 0.000 0.265 181 P C 0.407 177.559 177.300 -0.248 0.000 1.187 181 P CA 0.129 62.989 63.100 -0.399 0.000 0.766 181 P CB 0.515 31.965 31.700 -0.415 0.000 0.820 182 T N 0.716 115.177 114.554 -0.155 0.000 2.699 182 T HA -0.175 4.074 4.350 -0.169 0.000 0.268 182 T C 1.646 176.298 174.700 -0.081 0.000 1.036 182 T CA 2.225 64.264 62.100 -0.102 0.000 1.147 182 T CB -0.743 68.084 68.868 -0.070 0.000 0.862 182 T HN 0.590 nan 8.240 nan 0.000 0.446 183 S N 0.888 116.544 115.700 -0.073 0.000 2.555 183 S HA 0.082 4.451 4.470 -0.169 0.000 0.230 183 S C 1.451 176.029 174.600 -0.037 0.000 0.978 183 S CA 0.410 58.584 58.200 -0.044 0.000 0.934 183 S CB -0.228 62.955 63.200 -0.028 0.000 0.766 183 S HN 0.479 nan 8.310 nan 0.000 0.533 184 K N 0.382 120.742 120.400 -0.066 0.000 2.374 184 K HA 0.227 4.446 4.320 -0.169 0.000 0.202 184 K C 1.669 178.252 176.600 -0.028 0.000 1.040 184 K CA -0.092 56.178 56.287 -0.028 0.000 1.085 184 K CB 0.222 32.719 32.500 -0.006 0.000 0.873 184 K HN 0.457 nan 8.250 nan 0.000 0.539 185 Q N 0.324 120.091 119.800 -0.055 0.000 2.049 185 Q HA -0.073 4.166 4.340 -0.169 0.000 0.198 185 Q C 2.165 178.156 176.000 -0.016 0.000 0.971 185 Q CA 1.538 57.316 55.803 -0.042 0.000 0.833 185 Q CB -0.243 28.461 28.738 -0.057 0.000 0.896 185 Q HN 0.364 nan 8.270 nan 0.000 0.434 186 G N 1.781 110.572 108.800 -0.014 0.000 2.545 186 G HA2 -0.320 3.539 3.960 -0.169 0.000 0.217 186 G HA3 -0.320 3.539 3.960 -0.169 0.000 0.217 186 G C 1.187 176.091 174.900 0.007 0.000 1.218 186 G CA 1.052 46.149 45.100 -0.004 0.000 0.787 186 G HN 0.324 nan 8.290 nan 0.000 0.571 187 E N -0.110 120.096 120.200 0.011 0.000 2.070 187 E HA -0.145 4.104 4.350 -0.169 0.000 0.197 187 E C 2.487 179.105 176.600 0.030 0.000 1.004 187 E CA 0.940 57.350 56.400 0.017 0.000 0.805 187 E CB -0.259 29.452 29.700 0.019 0.000 0.744 187 E HN 0.412 nan 8.360 nan 0.000 0.451 188 L N 1.123 122.369 121.223 0.039 0.000 2.083 188 L HA -0.167 4.072 4.340 -0.169 0.000 0.209 188 L C 2.351 179.249 176.870 0.046 0.000 1.083 188 L CA 0.704 55.577 54.840 0.054 0.000 0.752 188 L CB -0.075 42.025 42.059 0.069 0.000 0.899 188 L HN 0.225 nan 8.230 nan 0.000 0.433 189 L N -0.280 120.960 121.223 0.029 0.000 2.093 189 L HA -0.129 4.110 4.340 -0.169 0.000 0.208 189 L C 2.607 179.501 176.870 0.040 0.000 1.085 189 L CA 2.017 56.871 54.840 0.024 0.000 0.755 189 L CB -1.133 40.928 42.059 0.004 0.000 0.904 189 L HN 0.369 nan 8.230 nan 0.000 0.435 190 A N 0.009 122.855 122.820 0.043 0.000 1.898 190 A HA -0.252 3.967 4.320 -0.169 0.000 0.216 190 A C 2.287 179.936 177.584 0.108 0.000 1.181 190 A CA 1.763 53.838 52.037 0.063 0.000 0.620 190 A CB -0.427 18.596 19.000 0.039 0.000 0.819 190 A HN 0.377 nan 8.150 nan 0.000 0.442 191 K N 0.236 120.690 120.400 0.090 0.000 2.103 191 K HA -0.050 4.168 4.320 -0.169 0.000 0.207 191 K C 1.973 178.679 176.600 0.177 0.000 1.048 191 K CA 1.623 57.990 56.287 0.134 0.000 0.930 191 K CB -0.482 32.070 32.500 0.088 0.000 0.716 191 K HN 0.348 nan 8.250 nan 0.000 0.444 192 A N 0.480 123.365 122.820 0.109 0.000 1.873 192 A HA -0.160 4.059 4.320 -0.169 0.000 0.215 192 A C 2.280 179.909 177.584 0.075 0.000 1.186 192 A CA 1.801 53.885 52.037 0.079 0.000 0.616 192 A CB -0.584 18.443 19.000 0.045 0.000 0.823 192 A HN 0.456 nan 8.150 nan 0.000 0.442 193 M N -2.013 117.636 119.600 0.081 0.000 2.080 193 M HA -0.175 4.204 4.480 -0.169 0.000 0.260 193 M C 2.166 178.527 176.300 0.101 0.000 1.068 193 M CA 2.225 57.560 55.300 0.058 0.000 1.109 193 M CB -0.360 32.275 32.600 0.057 0.000 1.342 193 M HN 0.611 nan 8.290 nan 0.000 0.405 194 Y N 0.680 121.028 120.300 0.079 0.000 2.053 194 Y HA -0.305 4.141 4.550 -0.174 0.000 0.277 194 Y C 2.252 178.243 175.900 0.152 0.000 1.159 194 Y CA 2.141 60.356 58.100 0.192 0.000 1.125 194 Y CB -0.947 37.604 38.460 0.151 0.000 0.969 194 Y HN 0.285 nan 8.280 nan 0.000 0.492 195 A N 0.458 123.277 122.820 -0.002 0.000 1.892 195 A HA -0.209 4.010 4.320 -0.169 0.000 0.218 195 A C 2.395 179.906 177.584 -0.122 0.000 1.188 195 A CA 2.071 54.040 52.037 -0.113 0.000 0.631 195 A CB -1.314 17.700 19.000 0.023 0.000 0.822 195 A HN 0.596 nan 8.150 nan 0.000 0.447 196 L N -1.063 120.116 121.223 -0.074 0.000 2.191 196 L HA -0.201 4.038 4.340 -0.169 0.000 0.212 196 L C 2.176 178.967 176.870 -0.132 0.000 1.103 196 L CA 1.661 56.451 54.840 -0.084 0.000 0.769 196 L CB -0.435 41.586 42.059 -0.063 0.000 0.908 196 L HN 0.549 nan 8.230 nan 0.000 0.438 197 N N -2.266 116.318 118.700 -0.194 0.000 2.499 197 N HA -0.019 4.620 4.740 -0.169 0.000 0.182 197 N C 1.058 176.355 175.510 -0.355 0.000 1.034 197 N CA 0.080 52.954 53.050 -0.293 0.000 0.882 197 N CB 0.328 38.583 38.487 -0.387 0.000 1.125 197 N HN 0.251 nan 8.380 nan 0.000 0.436 198 H N 0.414 119.341 119.070 -0.239 0.000 2.610 198 H HA 0.231 4.688 4.556 -0.165 0.000 0.302 198 H C -0.394 174.783 175.328 -0.252 0.000 1.063 198 H CA 0.543 56.427 56.048 -0.273 0.000 1.159 198 H CB 0.094 29.541 29.762 -0.526 0.000 1.427 198 H HN 0.047 nan 8.280 nan 0.000 0.553 199 K N 1.376 121.710 120.400 -0.111 0.000 2.616 199 K HA 0.147 4.366 4.320 -0.169 0.000 0.255 199 K C -0.943 175.625 176.600 -0.052 0.000 0.995 199 K CA -0.543 55.699 56.287 -0.074 0.000 0.860 199 K CB 1.056 33.501 32.500 -0.093 0.000 1.264 199 K HN -0.103 nan 8.250 nan 0.000 0.451 200 E N 2.205 122.389 120.200 -0.026 0.000 2.641 200 E HA -0.103 4.146 4.350 -0.169 0.000 0.272 200 E C -0.309 176.278 176.600 -0.022 0.000 0.990 200 E CA 0.699 57.088 56.400 -0.017 0.000 0.971 200 E CB 0.248 29.946 29.700 -0.004 0.000 0.967 200 E HN 0.406 nan 8.360 nan 0.000 0.464 201 R N 2.513 123.002 120.500 -0.018 0.000 4.141 201 R HA 0.213 4.452 4.340 -0.169 0.000 0.281 201 R C 1.048 177.343 176.300 -0.009 0.000 1.608 201 R CA 0.336 56.425 56.100 -0.017 0.000 1.426 201 R CB -0.375 29.913 30.300 -0.019 0.000 1.432 201 R HN 0.836 nan 8.270 nan 0.000 0.708 202 G N 2.240 111.035 108.800 -0.008 0.000 3.181 202 G HA2 -0.496 3.363 3.960 -0.169 0.000 0.322 202 G HA3 -0.496 3.363 3.960 -0.169 0.000 0.322 202 G C 1.138 176.036 174.900 -0.002 0.000 1.246 202 G CA 0.490 45.587 45.100 -0.005 0.000 0.989 202 G HN 0.570 nan 8.290 nan 0.000 0.607 203 E N 2.239 122.438 120.200 -0.001 0.000 2.233 203 E HA -0.171 4.078 4.350 -0.169 0.000 0.199 203 E C 0.762 177.364 176.600 0.003 0.000 1.004 203 E CA 1.608 58.008 56.400 -0.000 0.000 0.819 203 E CB -0.660 29.040 29.700 0.001 0.000 0.738 203 E HN 0.661 nan 8.360 nan 0.000 0.478 204 N N 0.755 119.458 118.700 0.006 0.000 2.524 204 N HA 0.045 4.684 4.740 -0.169 0.000 0.283 204 N C 0.726 176.242 175.510 0.010 0.000 1.142 204 N CA 0.608 53.665 53.050 0.011 0.000 0.984 204 N CB 1.539 40.034 38.487 0.012 0.000 1.155 204 N HN 0.150 nan 8.380 nan 0.000 0.467 205 T N 0.075 114.637 114.554 0.014 0.000 2.894 205 T HA 0.054 4.302 4.350 -0.169 0.000 0.258 205 T C 0.348 175.059 174.700 0.019 0.000 1.043 205 T CA 0.940 63.049 62.100 0.015 0.000 1.141 205 T CB 0.025 68.903 68.868 0.017 0.000 0.873 205 T HN 0.301 nan 8.240 nan 0.000 0.449 206 K N 2.415 122.830 120.400 0.024 0.000 2.098 206 K HA 0.445 4.664 4.320 -0.169 0.000 0.261 206 K C 0.339 176.951 176.600 0.021 0.000 0.987 206 K CA -0.477 55.828 56.287 0.029 0.000 0.916 206 K CB 1.477 34.000 32.500 0.038 0.000 1.039 206 K HN 0.442 nan 8.250 nan 0.000 0.455 207 T N -1.116 113.452 114.554 0.022 0.000 2.816 207 T HA 0.176 4.424 4.350 -0.169 0.000 0.282 207 T C -1.974 172.723 174.700 -0.004 0.000 0.993 207 T CA -1.756 60.344 62.100 0.001 0.000 0.994 207 T CB 1.039 69.908 68.868 0.001 0.000 1.025 207 T HN 0.206 nan 8.240 nan 0.000 0.529 208 P HA -0.021 nan 4.420 nan 0.000 0.215 208 P C 1.601 178.873 177.300 -0.048 0.000 1.157 208 P CA 0.330 63.396 63.100 -0.057 0.000 0.868 208 P CB -0.085 31.549 31.700 -0.110 0.000 0.788 209 I N -0.653 119.876 120.570 -0.067 0.000 2.264 209 I HA -0.248 3.821 4.170 -0.169 0.000 0.248 209 I C 2.396 178.606 176.117 0.155 0.000 1.111 209 I CA 1.669 62.974 61.300 0.009 0.000 1.382 209 I CB -0.779 37.215 38.000 -0.010 0.000 1.060 209 I HN -0.071 nan 8.210 nan 0.000 0.418 210 Q N -0.026 119.846 119.800 0.120 0.000 2.050 210 Q HA -0.225 4.014 4.340 -0.169 0.000 0.202 210 Q C 2.173 178.242 176.000 0.114 0.000 0.980 210 Q CA 1.674 57.561 55.803 0.140 0.000 0.840 210 Q CB -0.019 28.775 28.738 0.093 0.000 0.898 210 Q HN 0.425 nan 8.270 nan 0.000 0.424 211 K N -0.923 119.517 120.400 0.066 0.000 2.209 211 K HA -0.200 4.019 4.320 -0.169 0.000 0.204 211 K C 1.906 178.515 176.600 0.015 0.000 1.048 211 K CA 1.260 57.574 56.287 0.045 0.000 0.940 211 K CB -0.165 32.356 32.500 0.034 0.000 0.729 211 K HN 0.311 nan 8.250 nan 0.000 0.451 212 H N -0.661 118.328 119.070 -0.135 0.000 2.333 212 H HA -0.095 4.365 4.556 -0.159 0.000 0.302 212 H C 1.443 176.570 175.328 -0.335 0.000 1.075 212 H CA 1.811 57.664 56.048 -0.325 0.000 1.348 212 H CB 0.044 29.448 29.762 -0.596 0.000 1.393 212 H HN 0.230 nan 8.280 nan 0.000 0.509 213 W N -0.030 121.316 121.300 0.077 0.000 2.576 213 W HA 0.217 4.778 4.660 -0.164 0.000 0.275 213 W C 0.841 177.366 176.519 0.011 0.000 1.241 213 W CA -0.032 57.332 57.345 0.031 0.000 1.328 213 W CB 0.595 30.113 29.460 0.096 0.000 1.092 213 W HN -0.115 nan 8.180 nan 0.000 0.586 214 R N 0.938 121.569 120.500 0.218 0.000 3.026 214 R HA 0.177 4.416 4.340 -0.169 0.000 0.317 214 R C -2.550 173.798 176.300 0.080 0.000 1.278 214 R CA -1.375 54.807 56.100 0.137 0.000 1.407 214 R CB 0.128 30.511 30.300 0.138 0.000 1.368 214 R HN -0.173 nan 8.270 nan 0.000 0.612 215 P HA 0.050 nan 4.420 nan 0.000 0.272 215 P C -0.575 176.747 177.300 0.038 0.000 1.240 215 P CA 0.001 63.118 63.100 0.028 0.000 0.791 215 P CB 1.087 32.783 31.700 -0.006 0.000 0.978 216 T N 0.514 115.092 114.554 0.041 0.000 2.791 216 T HA 0.413 4.662 4.350 -0.169 0.000 0.288 216 T C -0.418 174.307 174.700 0.042 0.000 0.999 216 T CA -0.391 61.734 62.100 0.042 0.000 0.952 216 T CB 0.677 69.573 68.868 0.047 0.000 0.938 216 T HN 0.137 nan 8.240 nan 0.000 0.444 217 V N 4.890 124.824 119.914 0.034 0.000 2.447 217 V HA 0.338 4.357 4.120 -0.169 0.000 0.292 217 V C -0.481 175.627 176.094 0.023 0.000 1.021 217 V CA -1.033 61.285 62.300 0.030 0.000 0.850 217 V CB 1.328 33.166 31.823 0.025 0.000 1.005 217 V HN 0.659 nan 8.190 nan 0.000 0.426 218 L N 3.777 125.012 121.223 0.020 0.000 2.461 218 L HA 0.281 4.520 4.340 -0.169 0.000 0.272 218 L C 1.610 178.483 176.870 0.006 0.000 1.197 218 L CA 0.947 55.797 54.840 0.015 0.000 0.836 218 L CB 0.574 42.642 42.059 0.015 0.000 1.105 218 L HN 0.703 nan 8.230 nan 0.000 0.477 219 T N -0.041 114.516 114.554 0.006 0.000 3.044 219 T HA 0.009 4.258 4.350 -0.169 0.000 0.255 219 T C 1.239 175.936 174.700 -0.005 0.000 1.073 219 T CA 0.861 62.962 62.100 0.001 0.000 1.125 219 T CB 0.374 69.244 68.868 0.004 0.000 0.908 219 T HN 0.621 nan 8.240 nan 0.000 0.480 220 E N 0.382 120.581 120.200 -0.003 0.000 3.100 220 E HA 0.436 4.685 4.350 -0.169 0.000 0.191 220 E C 0.429 177.025 176.600 -0.007 0.000 1.097 220 E CA 1.021 57.417 56.400 -0.007 0.000 1.339 220 E CB 0.428 30.126 29.700 -0.004 0.000 1.330 220 E HN 0.302 nan 8.360 nan 0.000 0.511 221 G N 2.104 110.906 108.800 0.003 0.000 3.055 221 G HA2 -0.061 3.798 3.960 -0.169 0.000 0.686 221 G HA3 -0.061 3.798 3.960 -0.169 0.000 0.686 221 G C -2.628 172.282 174.900 0.017 0.000 1.087 221 G CA -0.342 44.763 45.100 0.008 0.000 0.779 221 G HN 0.227 nan 8.290 nan 0.000 0.599 222 P HA 0.273 nan 4.420 nan 0.000 0.269 222 P C -2.429 174.894 177.300 0.038 0.000 1.215 222 P CA -0.932 62.193 63.100 0.042 0.000 0.780 222 P CB 0.535 32.276 31.700 0.069 0.000 0.898 223 P HA 0.090 nan 4.420 nan 0.000 0.279 223 P C -0.293 177.040 177.300 0.054 0.000 1.239 223 P CA 0.014 63.141 63.100 0.045 0.000 0.789 223 P CB 1.029 32.751 31.700 0.037 0.000 0.933 224 V N 0.186 120.139 119.914 0.066 0.000 3.105 224 V HA 0.710 4.729 4.120 -0.169 0.000 0.311 224 V C -0.805 175.358 176.094 0.115 0.000 1.287 224 V CA -1.192 61.137 62.300 0.049 0.000 1.066 224 V CB 2.029 33.809 31.823 -0.072 0.000 1.105 224 V HN 0.318 nan 8.190 nan 0.000 0.462 225 K N 1.407 121.875 120.400 0.114 0.000 2.427 225 K HA 0.767 4.986 4.320 -0.169 0.000 0.252 225 K C -1.051 175.739 176.600 0.317 0.000 0.931 225 K CA -0.479 55.950 56.287 0.236 0.000 0.793 225 K CB 2.276 34.916 32.500 0.233 0.000 1.211 225 K HN 0.886 nan 8.250 nan 0.000 0.426 226 I N -1.481 119.218 120.570 0.214 0.000 2.530 226 I HA 0.508 4.577 4.170 -0.169 0.000 0.297 226 I C -0.366 175.657 176.117 -0.156 0.000 1.011 226 I CA -0.998 60.310 61.300 0.014 0.000 1.107 226 I CB 1.852 39.570 38.000 -0.471 0.000 1.285 226 I HN 0.447 nan 8.210 nan 0.000 0.436 227 R N 5.655 125.787 120.500 -0.614 0.000 2.309 227 R HA 0.333 4.572 4.340 -0.169 0.000 0.331 227 R C -0.235 175.738 176.300 -0.544 0.000 1.116 227 R CA -0.589 54.852 56.100 -1.098 0.000 0.970 227 R CB 0.235 29.605 30.300 -1.550 0.000 1.024 227 R HN 0.581 nan 8.270 nan 0.000 0.472 228 I N 3.252 123.588 120.570 -0.390 0.000 3.194 228 I HA -0.083 3.986 4.170 -0.169 0.000 0.283 228 I C 1.683 177.673 176.117 -0.211 0.000 1.199 228 I CA 0.235 61.392 61.300 -0.238 0.000 1.328 228 I CB 0.628 38.554 38.000 -0.124 0.000 1.404 228 I HN 0.618 nan 8.210 nan 0.000 0.618 229 E N 1.072 121.191 120.200 -0.136 0.000 2.108 229 E HA -0.254 3.995 4.350 -0.169 0.000 0.203 229 E C 1.831 178.368 176.600 -0.105 0.000 1.022 229 E CA 2.176 58.513 56.400 -0.105 0.000 0.823 229 E CB -0.496 29.166 29.700 -0.063 0.000 0.744 229 E HN 0.741 nan 8.360 nan 0.000 0.456 230 T N -1.416 113.081 114.554 -0.096 0.000 3.052 230 T HA -0.058 4.191 4.350 -0.169 0.000 0.270 230 T C 1.388 176.019 174.700 -0.116 0.000 1.147 230 T CA 1.343 63.393 62.100 -0.082 0.000 1.089 230 T CB -0.673 68.160 68.868 -0.058 0.000 0.875 230 T HN 0.479 nan 8.240 nan 0.000 0.541 231 G N 0.578 109.265 108.800 -0.189 0.000 2.162 231 G HA2 -0.215 3.644 3.960 -0.169 0.000 0.260 231 G HA3 -0.215 3.644 3.960 -0.169 0.000 0.260 231 G C -0.189 174.509 174.900 -0.337 0.000 0.976 231 G CA 0.348 45.295 45.100 -0.254 0.000 0.655 231 G HN 0.621 nan 8.290 nan 0.000 0.533 232 E N -1.069 118.964 120.200 -0.278 0.000 2.248 232 E HA 0.469 4.718 4.350 -0.169 0.000 0.272 232 E C -0.416 175.983 176.600 -0.335 0.000 1.008 232 E CA -0.950 55.325 56.400 -0.208 0.000 0.856 232 E CB 0.773 30.441 29.700 -0.053 0.000 1.120 232 E HN 0.327 nan 8.360 nan 0.000 0.397 233 W N 1.764 123.073 121.300 0.016 0.000 2.322 233 W HA 0.192 4.750 4.660 -0.170 0.000 0.307 233 W C 0.484 177.028 176.519 0.042 0.000 1.220 233 W CA -0.185 57.171 57.345 0.017 0.000 1.210 233 W CB 0.648 30.121 29.460 0.021 0.000 1.223 233 W HN 0.369 nan 8.180 nan 0.000 0.511 234 E N 3.824 124.173 120.200 0.248 0.000 2.179 234 E HA 0.292 4.541 4.350 -0.169 0.000 0.275 234 E C -0.330 176.460 176.600 0.316 0.000 0.945 234 E CA -0.612 55.938 56.400 0.251 0.000 0.792 234 E CB 1.081 30.943 29.700 0.271 0.000 1.125 234 E HN 0.364 nan 8.360 nan 0.000 0.397 235 K N 0.870 121.418 120.400 0.247 0.000 2.148 235 K HA 0.511 4.729 4.320 -0.169 0.000 0.239 235 K C 0.461 177.177 176.600 0.193 0.000 1.018 235 K CA -0.075 56.337 56.287 0.208 0.000 0.923 235 K CB 1.103 33.674 32.500 0.119 0.000 1.117 235 K HN 0.752 nan 8.250 nan 0.000 0.477 236 G N -0.168 108.694 108.800 0.103 0.000 2.163 236 G HA2 -0.154 3.705 3.960 -0.169 0.000 0.213 236 G HA3 -0.154 3.705 3.960 -0.169 0.000 0.213 236 G C -0.693 174.103 174.900 -0.173 0.000 0.991 236 G CA -0.600 44.455 45.100 -0.075 0.000 0.653 236 G HN 0.436 nan 8.290 nan 0.000 0.518 237 W N 0.216 121.500 121.300 -0.026 0.000 2.799 237 W HA 0.670 5.228 4.660 -0.169 0.000 0.349 237 W C -0.608 175.871 176.519 -0.066 0.000 1.100 237 W CA -0.614 56.699 57.345 -0.053 0.000 1.174 237 W CB 1.942 31.364 29.460 -0.063 0.000 1.427 237 W HN -0.004 nan 8.180 nan 0.000 0.547 238 N N 1.019 119.822 118.700 0.172 0.000 2.238 238 N HA 0.311 4.949 4.740 -0.169 0.000 0.302 238 N C -1.256 174.257 175.510 0.006 0.000 1.072 238 N CA -0.554 52.529 53.050 0.056 0.000 0.792 238 N CB 2.610 41.105 38.487 0.014 0.000 1.425 238 N HN 0.086 nan 8.380 nan 0.000 0.478 239 V N 2.752 122.626 119.914 -0.066 0.000 2.481 239 V HA 0.356 4.375 4.120 -0.169 0.000 0.286 239 V C 0.579 176.617 176.094 -0.094 0.000 1.042 239 V CA -0.217 61.987 62.300 -0.161 0.000 0.928 239 V CB 0.633 32.269 31.823 -0.312 0.000 0.986 239 V HN 0.623 nan 8.190 nan 0.000 0.462 240 L N 5.899 127.036 121.223 -0.143 0.000 2.470 240 L HA 0.374 4.613 4.340 -0.169 0.000 0.219 240 L C -0.312 176.520 176.870 -0.065 0.000 1.071 240 L CA 0.400 55.180 54.840 -0.099 0.000 0.850 240 L CB 0.799 42.775 42.059 -0.139 0.000 1.040 240 L HN 0.469 nan 8.230 nan 0.000 0.475 241 V N -1.113 118.735 119.914 -0.109 0.000 2.777 241 V HA 0.315 4.334 4.120 -0.169 0.000 0.306 241 V C -1.744 174.418 176.094 0.113 0.000 1.112 241 V CA -0.574 61.740 62.300 0.023 0.000 0.917 241 V CB 2.808 34.642 31.823 0.018 0.000 1.018 241 V HN 0.107 nan 8.190 nan 0.000 0.426 242 W N 4.236 125.565 121.300 0.048 0.000 2.516 242 W HA 0.739 5.297 4.660 -0.171 0.000 0.293 242 W C 0.259 176.832 176.519 0.089 0.000 1.006 242 W CA -0.977 56.406 57.345 0.063 0.000 1.483 242 W CB 1.550 31.029 29.460 0.032 0.000 1.316 242 W HN 0.789 nan 8.180 nan 0.000 0.411 243 G N 2.653 111.732 108.800 0.466 0.000 2.522 243 G HA2 0.213 4.072 3.960 -0.169 0.000 0.304 243 G HA3 0.213 4.072 3.960 -0.169 0.000 0.304 243 G C 0.737 175.775 174.900 0.230 0.000 1.210 243 G CA -0.572 44.705 45.100 0.295 0.000 0.960 243 G HN 0.502 nan 8.290 nan 0.000 0.497 244 R N -0.626 119.943 120.500 0.115 0.000 2.091 244 R HA -0.072 4.167 4.340 -0.169 0.000 0.238 244 R C 2.301 178.626 176.300 0.042 0.000 1.136 244 R CA 2.109 58.238 56.100 0.048 0.000 0.959 244 R CB -0.557 29.754 30.300 0.018 0.000 0.856 244 R HN 0.572 nan 8.270 nan 0.000 0.437 245 G N -1.117 107.706 108.800 0.039 0.000 2.471 245 G HA2 -0.037 3.822 3.960 -0.169 0.000 0.211 245 G HA3 -0.037 3.822 3.960 -0.169 0.000 0.211 245 G C -0.221 174.525 174.900 -0.257 0.000 1.194 245 G CA 0.119 45.144 45.100 -0.125 0.000 0.816 245 G HN 0.184 nan 8.290 nan 0.000 0.545 246 Y N -0.261 120.161 120.300 0.204 0.000 2.524 246 Y HA 0.699 5.148 4.550 -0.169 0.000 0.344 246 Y C 0.147 176.255 175.900 0.346 0.000 1.012 246 Y CA -1.073 57.184 58.100 0.261 0.000 1.068 246 Y CB 2.281 40.895 38.460 0.257 0.000 1.249 246 Y HN 0.281 nan 8.280 nan 0.000 0.468 247 A N 1.235 124.299 122.820 0.406 0.000 2.365 247 A HA 0.885 5.104 4.320 -0.169 0.000 0.318 247 A C -1.167 176.332 177.584 -0.141 0.000 1.091 247 A CA -0.665 51.412 52.037 0.067 0.000 0.763 247 A CB 0.775 19.536 19.000 -0.398 0.000 1.248 247 A HN 0.835 nan 8.150 nan 0.000 0.442 248 A N 1.369 123.868 122.820 -0.534 0.000 2.260 248 A HA 0.631 4.850 4.320 -0.169 0.000 0.314 248 A C -0.107 177.145 177.584 -0.553 0.000 1.257 248 A CA -0.255 51.165 52.037 -1.028 0.000 0.871 248 A CB 0.070 18.099 19.000 -1.618 0.000 1.166 248 A HN 2.015 nan 8.150 nan 0.000 0.522 249 V N 0.793 120.459 119.914 -0.414 0.000 2.656 249 V HA 0.806 4.825 4.120 -0.169 0.000 0.307 249 V C -0.531 175.592 176.094 0.049 0.000 1.051 249 V CA -1.019 61.173 62.300 -0.179 0.000 0.893 249 V CB 1.320 32.981 31.823 -0.269 0.000 0.999 249 V HN 0.998 nan 8.190 nan 0.000 0.426 250 K N 1.995 122.490 120.400 0.157 0.000 2.164 250 K HA 0.611 4.830 4.320 -0.169 0.000 0.258 250 K C -0.499 176.150 176.600 0.081 0.000 0.951 250 K CA -0.573 55.787 56.287 0.121 0.000 0.844 250 K CB 1.728 34.224 32.500 -0.007 0.000 1.099 250 K HN 0.661 nan 8.250 nan 0.000 0.435 251 N N 1.682 120.297 118.700 -0.142 0.000 2.458 251 N HA 0.078 4.716 4.740 -0.169 0.000 0.270 251 N C 0.505 175.778 175.510 -0.395 0.000 1.102 251 N CA -0.355 52.293 53.050 -0.670 0.000 0.967 251 N CB 1.133 39.277 38.487 -0.571 0.000 1.078 251 N HN 0.725 nan 8.380 nan 0.000 0.471 252 R N 2.055 122.301 120.500 -0.424 0.000 2.189 252 R HA -0.104 4.135 4.340 -0.169 0.000 0.223 252 R C 0.363 176.544 176.300 -0.199 0.000 1.092 252 R CA 1.446 57.403 56.100 -0.238 0.000 0.989 252 R CB 0.141 30.323 30.300 -0.197 0.000 0.876 252 R HN 0.698 nan 8.270 nan 0.000 0.457 253 D N -1.830 118.424 120.400 -0.244 0.000 2.392 253 D HA -0.034 4.505 4.640 -0.169 0.000 0.206 253 D C 1.111 177.328 176.300 -0.139 0.000 1.046 253 D CA 0.979 54.876 54.000 -0.172 0.000 0.865 253 D CB 0.594 41.290 40.800 -0.172 0.000 0.969 253 D HN 0.267 nan 8.370 nan 0.000 0.509 254 T N -3.793 110.667 114.554 -0.156 0.000 3.004 254 T HA 0.142 4.391 4.350 -0.169 0.000 0.266 254 T C 0.607 175.260 174.700 -0.080 0.000 0.986 254 T CA 0.459 62.498 62.100 -0.103 0.000 0.902 254 T CB 0.265 69.079 68.868 -0.091 0.000 1.118 254 T HN -0.036 nan 8.240 nan 0.000 0.522 255 D N 0.850 121.193 120.400 -0.096 0.000 3.059 255 D HA -0.185 4.354 4.640 -0.169 0.000 0.220 255 D C -0.026 176.252 176.300 -0.037 0.000 1.169 255 D CA 1.078 55.039 54.000 -0.064 0.000 0.902 255 D CB -1.268 39.503 40.800 -0.047 0.000 1.116 255 D HN 0.755 nan 8.370 nan 0.000 0.417 256 K N 0.183 120.565 120.400 -0.030 0.000 2.276 256 K HA 0.448 4.666 4.320 -0.169 0.000 0.283 256 K C -0.597 176.035 176.600 0.053 0.000 1.044 256 K CA -0.625 55.673 56.287 0.017 0.000 0.944 256 K CB 1.010 33.532 32.500 0.037 0.000 1.012 256 K HN -0.021 nan 8.250 nan 0.000 0.472 257 V N 6.617 126.555 119.914 0.039 0.000 2.483 257 V HA 0.495 4.514 4.120 -0.169 0.000 0.295 257 V C -0.036 176.069 176.094 0.018 0.000 1.035 257 V CA -0.711 61.590 62.300 0.002 0.000 0.896 257 V CB 1.125 32.916 31.823 -0.052 0.000 0.986 257 V HN 0.775 nan 8.190 nan 0.000 0.447 258 I N -0.032 120.513 120.570 -0.042 0.000 2.827 258 I HA 0.615 4.684 4.170 -0.169 0.000 0.298 258 I C -1.863 174.190 176.117 -0.107 0.000 1.235 258 I CA -0.879 60.427 61.300 0.010 0.000 1.021 258 I CB 2.289 40.319 38.000 0.049 0.000 1.259 258 I HN 0.514 nan 8.210 nan 0.000 0.427 259 W N 4.776 126.041 121.300 -0.058 0.000 2.391 259 W HA 0.676 5.240 4.660 -0.160 0.000 0.311 259 W C -0.238 176.257 176.519 -0.039 0.000 1.087 259 W CA -0.606 56.702 57.345 -0.061 0.000 1.209 259 W CB 1.811 31.203 29.460 -0.114 0.000 1.273 259 W HN 0.473 nan 8.180 nan 0.000 0.482 260 V N 1.361 121.404 119.914 0.215 0.000 3.001 260 V HA 0.710 4.728 4.120 -0.169 0.000 0.314 260 V C -2.736 173.564 176.094 0.344 0.000 1.099 260 V CA -3.737 58.673 62.300 0.185 0.000 0.989 260 V CB 1.770 33.560 31.823 -0.055 0.000 1.040 260 V HN 0.247 nan 8.190 nan 0.000 0.434 261 P HA 0.118 nan 4.420 nan 0.000 0.264 261 P C 1.122 178.464 177.300 0.071 0.000 1.193 261 P CA 0.691 63.806 63.100 0.025 0.000 0.763 261 P CB 0.898 32.589 31.700 -0.016 0.000 0.810 262 S N 4.219 119.974 115.700 0.092 0.000 2.420 262 S HA -0.259 4.110 4.470 -0.169 0.000 0.237 262 S C 1.338 176.161 174.600 0.372 0.000 1.023 262 S CA 1.201 59.603 58.200 0.337 0.000 0.991 262 S CB -0.718 62.737 63.200 0.424 0.000 0.792 262 S HN 0.463 nan 8.310 nan 0.000 0.488 263 R N 0.949 121.573 120.500 0.207 0.000 2.313 263 R HA 0.352 4.591 4.340 -0.169 0.000 0.199 263 R C 1.391 177.875 176.300 0.307 0.000 0.958 263 R CA 0.450 56.688 56.100 0.230 0.000 1.047 263 R CB -0.513 29.869 30.300 0.135 0.000 0.955 263 R HN 0.355 nan 8.270 nan 0.000 0.481 264 K N 0.683 121.225 120.400 0.235 0.000 2.437 264 K HA 0.200 4.418 4.320 -0.169 0.000 0.205 264 K C -0.634 176.187 176.600 0.367 0.000 1.026 264 K CA -0.075 56.324 56.287 0.186 0.000 1.153 264 K CB 1.157 33.632 32.500 -0.042 0.000 0.863 264 K HN 0.078 nan 8.250 nan 0.000 0.502 265 V N 1.052 121.203 119.914 0.396 0.000 2.841 265 V HA 0.506 4.525 4.120 -0.169 0.000 0.310 265 V C -1.968 174.285 176.094 0.264 0.000 1.090 265 V CA -0.698 61.726 62.300 0.205 0.000 0.930 265 V CB 1.807 33.423 31.823 -0.345 0.000 1.014 265 V HN 0.275 nan 8.190 nan 0.000 0.425 266 K N 4.518 124.974 120.400 0.093 0.000 2.532 266 K HA 0.740 4.959 4.320 -0.169 0.000 0.265 266 K C -3.230 173.438 176.600 0.114 0.000 0.948 266 K CA -2.066 54.301 56.287 0.133 0.000 0.842 266 K CB 1.848 34.167 32.500 -0.300 0.000 1.392 266 K HN 0.378 nan 8.250 nan 0.000 0.436 267 P HA -0.091 nan 4.420 nan 0.000 0.265 267 P C -1.107 176.214 177.300 0.035 0.000 1.187 267 P CA 0.230 63.405 63.100 0.124 0.000 0.766 267 P CB 0.390 32.149 31.700 0.098 0.000 0.820 268 D N 3.699 124.125 120.400 0.044 0.000 2.329 268 D HA 0.468 5.007 4.640 -0.169 0.000 0.232 268 D C -0.584 175.730 176.300 0.024 0.000 1.088 268 D CA -0.149 53.870 54.000 0.031 0.000 0.835 268 D CB 0.368 41.200 40.800 0.054 0.000 1.078 268 D HN 0.278 nan 8.370 nan 0.000 0.495 269 I N 0.000 120.576 120.570 0.010 0.000 2.984 269 I HA 0.000 4.069 4.170 -0.169 0.000 0.288 269 I CA 0.000 61.304 61.300 0.007 0.000 1.566 269 I CB 0.000 38.003 38.000 0.004 0.000 1.214 269 I HN 0.000 nan 8.210 nan 0.000 0.494