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 2x9s_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVRL 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.293 177.300 -0.012 0.000 1.155 12 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 12 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 13 K N 0.991 121.385 120.400 -0.011 0.000 5.176 13 K HA 0.056 4.376 4.320 0.000 0.000 0.792 13 K C 0.735 177.329 176.600 -0.011 0.000 2.280 13 K CA 1.052 57.332 56.287 -0.011 0.000 1.717 13 K CB -1.078 31.413 32.500 -0.014 0.000 2.930 13 K HN 1.034 nan 8.250 nan 0.000 0.145 14 G N 0.897 109.691 108.800 -0.009 0.000 2.458 14 G HA2 -0.215 3.745 3.960 0.000 0.000 0.300 14 G HA3 -0.215 3.745 3.960 0.000 0.000 0.300 14 G C 0.307 175.203 174.900 -0.008 0.000 0.870 14 G CA 0.732 45.827 45.100 -0.008 0.000 0.987 14 G HN 1.279 nan 8.290 nan 0.000 0.503 15 V N -3.574 116.336 119.914 -0.007 0.000 2.525 15 V HA 0.757 4.877 4.120 0.000 0.000 0.299 15 V C 0.177 176.268 176.094 -0.004 0.000 1.034 15 V CA -0.829 61.468 62.300 -0.006 0.000 0.863 15 V CB 1.958 33.776 31.823 -0.008 0.000 0.999 15 V HN 0.206 nan 8.190 nan 0.000 0.423 16 S N 3.898 119.596 115.700 -0.003 0.000 3.072 16 S HA 0.279 4.749 4.470 0.000 0.000 0.306 16 S C 0.188 174.787 174.600 -0.002 0.000 1.207 16 S CA -0.289 57.910 58.200 -0.002 0.000 1.008 16 S CB 0.362 63.561 63.200 -0.001 0.000 1.390 16 S HN 0.724 nan 8.310 nan 0.000 0.523 17 V N 4.891 124.804 119.914 -0.002 0.000 2.276 17 V HA 0.128 4.248 4.120 0.000 0.000 0.249 17 V C 0.576 176.669 176.094 -0.001 0.000 1.160 17 V CA -0.240 62.059 62.300 -0.002 0.000 1.042 17 V CB -0.339 31.482 31.823 -0.003 0.000 1.224 17 V HN 0.612 nan 8.190 nan 0.000 0.496 18 E N 2.723 122.922 120.200 -0.001 0.000 2.319 18 E HA 0.505 4.855 4.350 0.000 0.000 0.268 18 E C -0.634 175.966 176.600 -0.000 0.000 1.050 18 E CA -0.453 55.947 56.400 -0.000 0.000 0.878 18 E CB 2.626 32.326 29.700 -0.000 0.000 1.066 18 E HN 0.283 nan 8.360 nan 0.000 0.406 19 V N 1.564 121.478 119.914 -0.000 0.000 2.443 19 V HA 0.466 4.586 4.120 0.000 0.000 0.293 19 V C 0.056 176.150 176.094 -0.000 0.000 1.021 19 V CA -0.623 61.677 62.300 -0.000 0.000 0.848 19 V CB 1.345 33.168 31.823 -0.001 0.000 0.998 19 V HN 0.789 nan 8.190 nan 0.000 0.424 20 A N 6.292 129.113 122.820 0.000 0.000 2.247 20 A HA 0.819 5.139 4.320 0.000 0.000 0.313 20 A C -1.507 176.077 177.584 0.000 0.000 1.109 20 A CA -1.431 50.606 52.037 0.000 0.000 0.890 20 A CB 0.325 19.325 19.000 0.001 0.000 1.239 20 A HN 0.630 nan 8.150 nan 0.000 0.506 21 P HA -0.093 nan 4.420 nan 0.000 0.215 21 P C 1.077 178.377 177.300 0.000 0.000 1.157 21 P CA 2.288 65.388 63.100 0.000 0.000 0.874 21 P CB 0.211 31.911 31.700 0.001 0.000 0.790 22 G N -3.012 105.789 108.800 0.002 0.000 3.146 22 G HA2 0.128 4.088 3.960 0.000 0.000 0.238 22 G HA3 0.128 4.088 3.960 0.000 0.000 0.238 22 G C 0.583 175.484 174.900 0.003 0.000 1.022 22 G CA -0.149 44.952 45.100 0.003 0.000 0.880 22 G HN 0.143 nan 8.290 nan 0.000 0.533 23 R N -0.985 119.517 120.500 0.002 0.000 2.810 23 R HA 0.778 5.118 4.340 0.000 0.000 0.245 23 R C -1.558 174.743 176.300 0.002 0.000 1.168 23 R CA -0.772 55.330 56.100 0.003 0.000 1.096 23 R CB 2.323 32.625 30.300 0.003 0.000 1.259 23 R HN -0.030 nan 8.270 nan 0.000 0.518 24 V N 1.054 120.969 119.914 0.002 0.000 2.671 24 V HA 0.185 4.305 4.120 0.000 0.000 0.292 24 V C -1.490 174.605 176.094 0.001 0.000 1.115 24 V CA -0.614 61.687 62.300 0.001 0.000 0.918 24 V CB 1.727 33.550 31.823 0.000 0.000 1.036 24 V HN 0.586 nan 8.190 nan 0.000 0.445 25 K N 5.234 125.635 120.400 0.001 0.000 2.300 25 K HA 0.523 4.843 4.320 0.000 0.000 0.264 25 K C -0.635 175.965 176.600 0.001 0.000 1.083 25 K CA -0.390 55.897 56.287 0.001 0.000 0.958 25 K CB 1.458 33.959 32.500 0.002 0.000 1.318 25 K HN 0.562 nan 8.250 nan 0.000 0.448 26 V N 5.223 125.137 119.914 0.001 0.000 2.387 26 V HA 0.081 4.201 4.120 0.000 0.000 0.260 26 V C 0.082 176.177 176.094 0.002 0.000 1.054 26 V CA -0.121 62.180 62.300 0.000 0.000 0.967 26 V CB 0.116 31.939 31.823 -0.000 0.000 1.036 26 V HN 0.584 nan 8.190 nan 0.000 0.481 27 K N 3.441 123.842 120.400 0.001 0.000 2.123 27 K HA 0.857 5.177 4.320 0.000 0.000 0.259 27 K C 0.361 176.962 176.600 0.001 0.000 0.960 27 K CA -0.390 55.899 56.287 0.002 0.000 0.872 27 K CB 2.225 34.726 32.500 0.002 0.000 1.079 27 K HN 0.804 nan 8.250 nan 0.000 0.440 28 G N 0.961 109.762 108.800 0.003 0.000 2.561 28 G HA2 0.238 4.198 3.960 0.000 0.000 0.310 28 G HA3 0.238 4.198 3.960 0.000 0.000 0.310 28 G C -2.466 172.436 174.900 0.003 0.000 1.292 28 G CA -0.826 44.274 45.100 -0.000 0.000 0.811 28 G HN 0.303 nan 8.290 nan 0.000 0.482 29 P HA -0.056 nan 4.420 nan 0.000 0.212 29 P C 1.700 179.010 177.300 0.015 0.000 1.178 29 P CA 1.458 64.560 63.100 0.003 0.000 0.915 29 P CB 0.180 31.876 31.700 -0.007 0.000 0.788 30 K N -0.774 119.637 120.400 0.018 0.000 2.209 30 K HA 0.079 4.399 4.320 0.000 0.000 0.204 30 K C 1.387 178.021 176.600 0.057 0.000 1.048 30 K CA 1.441 57.760 56.287 0.053 0.000 0.940 30 K CB -0.575 31.960 32.500 0.059 0.000 0.729 30 K HN 0.374 nan 8.250 nan 0.000 0.451 31 G N 0.375 109.196 108.800 0.035 0.000 2.351 31 G HA2 0.027 3.987 3.960 0.000 0.000 0.279 31 G HA3 0.027 3.987 3.960 0.000 0.000 0.279 31 G C -1.865 173.046 174.900 0.019 0.000 1.297 31 G CA -0.749 44.368 45.100 0.029 0.000 0.886 31 G HN 0.044 nan 8.290 nan 0.000 0.493 32 E N -0.647 119.563 120.200 0.016 0.000 2.266 32 E HA 0.728 5.078 4.350 0.000 0.000 0.268 32 E C -1.186 175.421 176.600 0.012 0.000 0.879 32 E CA -0.784 55.623 56.400 0.011 0.000 0.762 32 E CB 1.794 31.498 29.700 0.008 0.000 1.199 32 E HN 0.464 nan 8.360 nan 0.000 0.422 33 L N 2.856 124.084 121.223 0.009 0.000 2.422 33 L HA 0.432 4.772 4.340 0.000 0.000 0.264 33 L C -0.939 175.935 176.870 0.006 0.000 0.984 33 L CA -0.729 54.117 54.840 0.009 0.000 0.819 33 L CB 2.333 44.398 42.059 0.011 0.000 1.330 33 L HN 0.627 nan 8.230 nan 0.000 0.410 34 E N 2.533 122.736 120.200 0.006 0.000 2.376 34 E HA 0.257 4.607 4.350 0.000 0.000 0.236 34 E C -0.986 175.617 176.600 0.004 0.000 0.962 34 E CA -0.482 55.921 56.400 0.004 0.000 0.768 34 E CB 1.794 31.497 29.700 0.004 0.000 1.236 34 E HN 0.204 nan 8.360 nan 0.000 0.431 35 V N 5.041 124.958 119.914 0.004 0.000 2.421 35 V HA 0.108 4.228 4.120 0.000 0.000 0.271 35 V C -1.634 174.462 176.094 0.004 0.000 1.031 35 V CA -1.322 60.980 62.300 0.004 0.000 1.032 35 V CB -0.304 31.520 31.823 0.002 0.000 1.009 35 V HN 0.488 nan 8.190 nan 0.000 0.477 36 P HA 0.366 nan 4.420 nan 0.000 0.275 36 P C -0.850 176.454 177.300 0.007 0.000 1.227 36 P CA -0.078 63.026 63.100 0.006 0.000 0.781 36 P CB 1.799 33.503 31.700 0.007 0.000 0.906 37 V N 1.288 121.206 119.914 0.007 0.000 3.007 37 V HA 0.283 4.403 4.120 0.000 0.000 0.311 37 V C 0.380 176.479 176.094 0.009 0.000 1.120 37 V CA -0.857 61.447 62.300 0.008 0.000 0.980 37 V CB 2.018 33.844 31.823 0.006 0.000 1.033 37 V HN 0.641 nan 8.190 nan 0.000 0.429 38 S N 3.090 118.798 115.700 0.013 0.000 2.516 38 S HA 0.213 4.683 4.470 0.000 0.000 0.282 38 S C -2.044 172.558 174.600 0.005 0.000 1.286 38 S CA -0.644 57.566 58.200 0.015 0.000 1.066 38 S CB 0.615 63.831 63.200 0.027 0.000 0.884 38 S HN 0.593 nan 8.310 nan 0.000 0.491 39 P HA 0.143 nan 4.420 nan 0.000 0.262 39 P C -0.734 176.554 177.300 -0.020 0.000 1.647 39 P CA 0.354 63.452 63.100 -0.004 0.000 0.865 39 P CB -0.154 31.548 31.700 0.003 0.000 1.834 40 E N 0.401 120.576 120.200 -0.041 0.000 3.898 40 E HA 0.335 4.685 4.350 0.000 0.000 0.219 40 E C -0.249 176.284 176.600 -0.111 0.000 1.207 40 E CA -0.166 56.167 56.400 -0.111 0.000 1.240 40 E CB 0.888 30.490 29.700 -0.165 0.000 1.239 40 E HN 0.172 nan 8.360 nan 0.000 0.422 41 M N -0.242 119.317 119.600 -0.068 0.000 2.604 41 M HA 0.390 4.870 4.480 0.000 0.000 0.537 41 M C -1.192 175.088 176.300 -0.032 0.000 2.172 41 M CA -0.097 55.178 55.300 -0.043 0.000 0.641 41 M CB 1.196 33.788 32.600 -0.012 0.000 4.013 41 M HN 0.011 nan 8.290 nan 0.000 0.465 42 R N 0.288 120.778 120.500 -0.016 0.000 2.605 42 R HA 0.239 4.579 4.340 0.000 0.000 0.053 42 R C -1.539 174.759 176.300 -0.005 0.000 0.504 42 R CA 0.526 56.619 56.100 -0.012 0.000 0.747 42 R CB -0.397 29.894 30.300 -0.015 0.000 0.848 42 R HN 0.609 nan 8.270 nan 0.000 0.598 43 V N -0.791 119.122 119.914 -0.001 0.000 2.583 43 V HA 0.784 4.904 4.120 0.000 0.000 0.287 43 V C 0.136 176.230 176.094 0.000 0.000 1.051 43 V CA -0.221 62.080 62.300 0.002 0.000 1.010 43 V CB 1.681 33.508 31.823 0.006 0.000 0.988 43 V HN -0.115 nan 8.190 nan 0.000 0.478 44 V N 3.439 123.353 119.914 0.000 0.000 2.924 44 V HA 0.253 4.373 4.120 0.000 0.000 0.300 44 V C 0.167 176.261 176.094 -0.000 0.000 1.227 44 V CA -0.878 61.422 62.300 -0.001 0.000 0.954 44 V CB 1.990 33.813 31.823 -0.001 0.000 1.055 44 V HN 0.914 nan 8.190 nan 0.000 0.429 45 V N 3.478 123.391 119.914 -0.001 0.000 5.596 45 V HA -0.208 3.912 4.120 0.000 0.000 0.121 45 V C 0.796 176.890 176.094 -0.001 0.000 0.747 45 V CA 1.381 63.681 62.300 -0.001 0.000 0.524 45 V CB -1.549 30.273 31.823 -0.001 0.000 0.164 45 V HN 1.018 nan 8.190 nan 0.000 0.310 46 E N 3.716 123.915 120.200 -0.001 0.000 2.102 46 E HA 0.676 5.026 4.350 0.000 0.000 0.263 46 E C 0.014 176.614 176.600 -0.000 0.000 0.894 46 E CA -0.741 55.659 56.400 0.000 0.000 0.746 46 E CB 1.298 30.999 29.700 0.001 0.000 1.129 46 E HN 0.709 nan 8.360 nan 0.000 0.416 47 E N 1.142 121.341 120.200 -0.001 0.000 8.397 47 E HA -0.166 4.184 4.350 0.000 0.000 0.427 47 E C 0.343 176.942 176.600 -0.002 0.000 1.445 47 E CA 0.346 56.746 56.400 -0.001 0.000 2.591 47 E CB -1.080 28.619 29.700 -0.000 0.000 1.208 47 E HN 0.709 nan 8.360 nan 0.000 0.380 48 G N -0.129 108.669 108.800 -0.002 0.000 3.210 48 G HA2 0.368 4.328 3.960 0.000 0.000 0.220 48 G HA3 0.368 4.328 3.960 0.000 0.000 0.220 48 G C 0.304 175.201 174.900 -0.004 0.000 1.200 48 G CA 0.847 45.945 45.100 -0.003 0.000 0.834 48 G HN 0.636 nan 8.290 nan 0.000 0.524 49 V N -3.950 115.962 119.914 -0.004 0.000 3.157 49 V HA 0.821 4.941 4.120 0.000 0.000 0.312 49 V C -1.388 174.704 176.094 -0.004 0.000 1.502 49 V CA -0.924 61.373 62.300 -0.005 0.000 0.997 49 V CB 1.911 33.731 31.823 -0.004 0.000 1.053 49 V HN -0.055 nan 8.190 nan 0.000 0.482 50 V N 1.107 121.019 119.914 -0.005 0.000 2.653 50 V HA 0.600 4.720 4.120 0.000 0.000 0.298 50 V C -0.335 175.758 176.094 -0.003 0.000 1.097 50 V CA -0.376 61.922 62.300 -0.004 0.000 0.908 50 V CB 1.746 33.566 31.823 -0.006 0.000 1.024 50 V HN 0.952 nan 8.190 nan 0.000 0.435 51 R N 2.529 123.031 120.500 0.003 0.000 2.797 51 R HA 0.939 5.279 4.340 0.000 0.000 0.251 51 R C -1.419 174.891 176.300 0.018 0.000 1.107 51 R CA -0.849 55.257 56.100 0.010 0.000 1.084 51 R CB 2.333 32.644 30.300 0.018 0.000 1.205 51 R HN 0.431 nan 8.270 nan 0.000 0.515 52 V N 1.103 121.042 119.914 0.041 0.000 2.777 52 V HA 0.279 4.399 4.120 0.000 0.000 0.306 52 V C -0.944 175.265 176.094 0.191 0.000 1.112 52 V CA -0.795 61.548 62.300 0.072 0.000 0.917 52 V CB 2.050 33.891 31.823 0.030 0.000 1.018 52 V HN 0.607 nan 8.190 nan 0.000 0.426 53 E N 3.223 123.502 120.200 0.132 0.000 2.266 53 E HA 0.564 4.914 4.350 0.000 0.000 0.268 53 E C -0.725 175.845 176.600 -0.050 0.000 0.879 53 E CA -0.831 55.612 56.400 0.072 0.000 0.762 53 E CB 2.526 32.230 29.700 0.006 0.000 1.199 53 E HN 0.795 nan 8.360 nan 0.000 0.422 54 R N 2.646 122.985 120.500 -0.269 0.000 2.474 54 R HA 0.534 4.874 4.340 0.000 0.000 0.295 54 R C -1.798 174.370 176.300 -0.219 0.000 0.980 54 R CA -1.212 54.719 56.100 -0.281 0.000 0.934 54 R CB 1.090 31.157 30.300 -0.388 0.000 1.101 54 R HN 0.161 nan 8.270 nan 0.000 0.469 55 P HA -0.061 nan 4.420 nan 0.000 0.213 55 P C -0.154 177.144 177.300 -0.002 0.000 1.170 55 P CA 0.677 63.703 63.100 -0.124 0.000 0.889 55 P CB 0.189 31.793 31.700 -0.159 0.000 0.782 56 S N -0.241 115.570 115.700 0.186 0.000 2.738 56 S HA 0.254 4.724 4.470 0.000 0.000 0.284 56 S C 0.355 175.047 174.600 0.153 0.000 1.146 56 S CA -0.507 57.827 58.200 0.224 0.000 0.997 56 S CB 0.671 64.031 63.200 0.267 0.000 1.081 56 S HN 0.064 nan 8.310 nan 0.000 0.553 57 D N 1.002 121.439 120.400 0.062 0.000 2.670 57 D HA 0.221 4.861 4.640 0.000 0.000 0.255 57 D C -0.161 176.138 176.300 -0.001 0.000 1.286 57 D CA 0.029 54.043 54.000 0.023 0.000 0.830 57 D CB 0.366 41.169 40.800 0.005 0.000 1.065 57 D HN 0.466 nan 8.370 nan 0.000 0.486 58 E N -0.071 120.105 120.200 -0.041 0.000 2.405 58 E HA 0.193 4.543 4.350 0.000 0.000 0.253 58 E C 1.129 177.690 176.600 -0.065 0.000 1.257 58 E CA -0.535 55.805 56.400 -0.100 0.000 0.960 58 E CB 1.380 30.938 29.700 -0.237 0.000 1.077 58 E HN -0.181 nan 8.360 nan 0.000 0.512 59 R N 0.742 121.204 120.500 -0.064 0.000 2.073 59 R HA -0.110 4.230 4.340 0.000 0.000 0.234 59 R C 2.083 178.373 176.300 -0.017 0.000 1.134 59 R CA 1.689 57.773 56.100 -0.027 0.000 0.952 59 R CB -0.115 30.169 30.300 -0.026 0.000 0.850 59 R HN 0.442 nan 8.270 nan 0.000 0.433 60 R N -1.176 119.286 120.500 -0.064 0.000 2.097 60 R HA -0.193 4.147 4.340 0.000 0.000 0.236 60 R C 2.333 178.689 176.300 0.093 0.000 1.135 60 R CA 2.231 58.317 56.100 -0.023 0.000 0.934 60 R CB -0.877 29.364 30.300 -0.100 0.000 0.846 60 R HN 0.540 nan 8.270 nan 0.000 0.431 61 H N 0.466 119.544 119.070 0.013 0.000 2.253 61 H HA -0.086 4.470 4.556 0.000 0.000 0.296 61 H C 2.217 177.570 175.328 0.042 0.000 1.074 61 H CA 1.216 57.273 56.048 0.015 0.000 1.263 61 H CB -0.026 29.725 29.762 -0.017 0.000 1.363 61 H HN 0.141 nan 8.280 nan 0.000 0.489 62 K N 0.498 120.994 120.400 0.160 0.000 2.173 62 K HA -0.163 4.157 4.320 0.000 0.000 0.207 62 K C 2.451 179.136 176.600 0.141 0.000 1.046 62 K CA 1.561 57.927 56.287 0.132 0.000 0.929 62 K CB -0.052 32.495 32.500 0.078 0.000 0.720 62 K HN 0.145 nan 8.250 nan 0.000 0.453 63 S N 1.024 116.789 115.700 0.108 0.000 2.357 63 S HA -0.004 4.466 4.470 0.000 0.000 0.221 63 S C 1.886 176.541 174.600 0.091 0.000 1.031 63 S CA 0.776 59.025 58.200 0.082 0.000 0.982 63 S CB -0.095 63.139 63.200 0.056 0.000 0.853 63 S HN 0.186 nan 8.310 nan 0.000 0.458 64 L N 0.615 121.906 121.223 0.112 0.000 2.083 64 L HA -0.055 4.285 4.340 0.000 0.000 0.209 64 L C 1.252 178.189 176.870 0.112 0.000 1.083 64 L CA 0.705 55.604 54.840 0.098 0.000 0.752 64 L CB -0.635 41.488 42.059 0.106 0.000 0.899 64 L HN 0.333 nan 8.230 nan 0.000 0.433 65 H N -0.296 118.792 119.070 0.031 0.000 2.871 65 H HA 0.263 4.819 4.556 0.000 0.000 0.355 65 H C 1.085 176.422 175.328 0.015 0.000 1.092 65 H CA 0.614 56.672 56.048 0.017 0.000 1.420 65 H CB 0.884 30.660 29.762 0.023 0.000 1.400 65 H HN 0.242 nan 8.280 nan 0.000 0.604 66 G N 3.247 111.842 108.800 -0.341 0.000 2.990 66 G HA2 -0.412 3.548 3.960 0.000 0.000 0.225 66 G HA3 -0.412 3.548 3.960 0.000 0.000 0.225 66 G C 1.234 176.077 174.900 -0.095 0.000 1.304 66 G CA 0.721 45.694 45.100 -0.213 0.000 0.816 66 G HN 0.731 nan 8.290 nan 0.000 0.528 67 L N 1.399 122.599 121.223 -0.037 0.000 1.989 67 L HA 0.080 4.420 4.340 0.000 0.000 0.211 67 L C 2.870 179.727 176.870 -0.021 0.000 1.071 67 L CA 3.755 58.587 54.840 -0.014 0.000 0.749 67 L CB -1.220 40.846 42.059 0.012 0.000 0.890 67 L HN 0.467 nan 8.230 nan 0.000 0.431 68 T N -0.096 114.448 114.554 -0.018 0.000 2.643 68 T HA -0.257 4.093 4.350 0.000 0.000 0.264 68 T C 1.885 176.562 174.700 -0.037 0.000 1.045 68 T CA 1.775 63.866 62.100 -0.016 0.000 1.155 68 T CB -0.441 68.428 68.868 0.001 0.000 0.863 68 T HN 0.418 nan 8.240 nan 0.000 0.420 69 R N 0.741 121.195 120.500 -0.076 0.000 2.159 69 R HA -0.221 4.119 4.340 0.000 0.000 0.249 69 R C 2.328 178.592 176.300 -0.060 0.000 1.136 69 R CA 2.376 58.423 56.100 -0.088 0.000 0.951 69 R CB -0.941 29.259 30.300 -0.166 0.000 0.876 69 R HN 0.359 nan 8.270 nan 0.000 0.440 70 T N 1.733 116.252 114.554 -0.057 0.000 2.622 70 T HA -0.129 4.221 4.350 0.000 0.000 0.266 70 T C 1.742 176.427 174.700 -0.025 0.000 1.047 70 T CA 1.370 63.447 62.100 -0.038 0.000 1.159 70 T CB -0.245 68.604 68.868 -0.032 0.000 0.863 70 T HN 0.078 nan 8.240 nan 0.000 0.422 71 L N 1.052 122.263 121.223 -0.019 0.000 2.089 71 L HA -0.108 4.232 4.340 0.000 0.000 0.213 71 L C 2.385 179.249 176.870 -0.010 0.000 1.079 71 L CA 1.407 56.241 54.840 -0.010 0.000 0.758 71 L CB -1.396 40.660 42.059 -0.005 0.000 0.891 71 L HN 0.312 nan 8.230 nan 0.000 0.433 72 I N -0.570 119.991 120.570 -0.015 0.000 2.163 72 I HA -0.233 3.937 4.170 0.000 0.000 0.240 72 I C 2.703 178.812 176.117 -0.014 0.000 1.081 72 I CA 1.421 62.713 61.300 -0.013 0.000 1.353 72 I CB -1.616 36.375 38.000 -0.016 0.000 1.054 72 I HN 0.177 nan 8.210 nan 0.000 0.407 73 A N 1.532 124.341 122.820 -0.019 0.000 1.892 73 A HA -0.267 4.053 4.320 0.000 0.000 0.218 73 A C 2.078 179.654 177.584 -0.014 0.000 1.188 73 A CA 2.410 54.436 52.037 -0.019 0.000 0.631 73 A CB -1.030 17.956 19.000 -0.024 0.000 0.822 73 A HN 0.445 nan 8.150 nan 0.000 0.447 74 N N 0.179 118.872 118.700 -0.012 0.000 2.272 74 N HA -0.055 4.685 4.740 0.000 0.000 0.185 74 N C 1.656 177.165 175.510 -0.002 0.000 1.014 74 N CA 1.409 54.455 53.050 -0.007 0.000 0.870 74 N CB -0.432 38.053 38.487 -0.004 0.000 0.975 74 N HN 0.522 nan 8.380 nan 0.000 0.433 75 A N 0.026 122.845 122.820 -0.003 0.000 1.929 75 A HA -0.025 4.295 4.320 0.000 0.000 0.216 75 A C 2.358 179.941 177.584 -0.002 0.000 1.176 75 A CA 0.951 52.989 52.037 0.001 0.000 0.628 75 A CB -0.619 18.381 19.000 -0.000 0.000 0.816 75 A HN 0.091 nan 8.150 nan 0.000 0.444 76 V N 0.275 120.185 119.914 -0.008 0.000 2.237 76 V HA -0.261 3.859 4.120 0.000 0.000 0.245 76 V C 2.441 178.525 176.094 -0.017 0.000 1.046 76 V CA 2.370 64.663 62.300 -0.012 0.000 1.007 76 V CB -0.615 31.199 31.823 -0.014 0.000 0.638 76 V HN 0.526 nan 8.190 nan 0.000 0.445 77 K N 0.033 120.421 120.400 -0.019 0.000 2.211 77 K HA -0.067 4.253 4.320 0.000 0.000 0.203 77 K C 2.183 178.764 176.600 -0.031 0.000 1.050 77 K CA 1.116 57.385 56.287 -0.030 0.000 0.945 77 K CB -0.563 31.920 32.500 -0.028 0.000 0.732 77 K HN 0.567 nan 8.250 nan 0.000 0.451 78 G N 1.290 110.085 108.800 -0.009 0.000 2.450 78 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 78 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 78 G C 1.123 176.029 174.900 0.010 0.000 1.130 78 G CA 1.093 46.200 45.100 0.012 0.000 0.760 78 G HN 0.284 nan 8.290 nan 0.000 0.557 79 V N -1.082 118.829 119.914 -0.005 0.000 3.095 79 V HA 0.605 4.725 4.120 0.000 0.000 0.388 79 V C 0.130 176.204 176.094 -0.033 0.000 1.286 79 V CA 0.010 62.307 62.300 -0.004 0.000 1.406 79 V CB -0.712 31.112 31.823 0.002 0.000 1.363 79 V HN 0.600 nan 8.190 nan 0.000 0.532 80 S N -0.991 114.664 115.700 -0.075 0.000 3.255 80 S HA 0.261 4.731 4.470 0.000 0.000 0.125 80 S C -0.242 174.256 174.600 -0.169 0.000 0.855 80 S CA -0.068 58.069 58.200 -0.105 0.000 0.833 80 S CB -1.181 61.979 63.200 -0.066 0.000 1.449 80 S HN 0.892 nan 8.310 nan 0.000 0.640 81 E N -0.334 119.676 120.200 -0.317 0.000 2.936 81 E HA -0.119 4.231 4.350 0.000 0.000 0.328 81 E C 0.973 177.388 176.600 -0.309 0.000 0.912 81 E CA 0.370 56.506 56.400 -0.440 0.000 1.060 81 E CB -1.674 27.881 29.700 -0.242 0.000 1.475 81 E HN 0.803 nan 8.360 nan 0.000 0.395 82 G N -0.288 108.380 108.800 -0.220 0.000 2.534 82 G HA2 -0.119 3.841 3.960 0.000 0.000 0.217 82 G HA3 -0.119 3.841 3.960 0.000 0.000 0.217 82 G C 0.856 175.846 174.900 0.150 0.000 1.128 82 G CA 0.670 45.772 45.100 0.003 0.000 0.784 82 G HN 0.389 nan 8.290 nan 0.000 0.542 83 Y N 0.566 120.871 120.300 0.008 0.000 2.374 83 Y HA 0.170 4.720 4.550 0.000 0.000 0.276 83 Y C 1.749 177.658 175.900 0.015 0.000 0.679 83 Y CA 0.467 58.576 58.100 0.016 0.000 1.141 83 Y CB -0.729 37.744 38.460 0.022 0.000 1.048 83 Y HN 0.324 nan 8.280 nan 0.000 0.738 84 S N -0.190 115.656 115.700 0.243 0.000 4.040 84 S HA -0.143 4.327 4.470 0.000 0.000 0.642 84 S C -1.026 173.633 174.600 0.097 0.000 1.461 84 S CA 0.196 58.469 58.200 0.121 0.000 1.622 84 S CB -0.647 62.591 63.200 0.064 0.000 0.325 84 S HN 0.891 nan 8.310 nan 0.000 1.782 85 K N 0.639 121.072 120.400 0.056 0.000 6.074 85 K HA -0.128 4.192 4.320 0.000 0.000 0.850 85 K C -1.080 175.564 176.600 0.073 0.000 2.043 85 K CA 1.448 57.758 56.287 0.038 0.000 1.609 85 K CB -1.356 31.163 32.500 0.032 0.000 2.376 85 K HN 1.027 nan 8.250 nan 0.000 0.262 86 E N 5.571 125.816 120.200 0.075 0.000 2.340 86 E HA 0.589 4.939 4.350 0.000 0.000 0.273 86 E C -0.683 175.991 176.600 0.123 0.000 0.891 86 E CA -0.973 55.481 56.400 0.090 0.000 0.757 86 E CB 1.428 31.171 29.700 0.072 0.000 1.231 86 E HN 0.382 nan 8.360 nan 0.000 0.439 87 L N 1.821 123.111 121.223 0.111 0.000 2.346 87 L HA 0.433 4.773 4.340 0.000 0.000 0.276 87 L C -0.448 176.477 176.870 0.091 0.000 1.006 87 L CA -1.234 53.683 54.840 0.128 0.000 0.817 87 L CB 1.699 43.820 42.059 0.103 0.000 1.272 87 L HN 0.354 nan 8.230 nan 0.000 0.421 88 L N 5.237 126.526 121.223 0.109 0.000 2.276 88 L HA 0.484 4.824 4.340 0.000 0.000 0.286 88 L C -0.428 176.491 176.870 0.082 0.000 1.024 88 L CA -0.532 54.348 54.840 0.066 0.000 0.826 88 L CB 1.343 43.421 42.059 0.032 0.000 1.211 88 L HN 0.553 nan 8.230 nan 0.000 0.422 89 I N 4.728 125.336 120.570 0.062 0.000 2.365 89 I HA 0.423 4.593 4.170 0.000 0.000 0.291 89 I C -0.004 176.129 176.117 0.027 0.000 1.004 89 I CA 0.144 61.495 61.300 0.086 0.000 1.311 89 I CB 0.691 38.745 38.000 0.089 0.000 1.401 89 I HN 0.405 nan 8.210 nan 0.000 0.491 90 K N 4.586 124.986 120.400 0.000 0.000 2.512 90 K HA 0.770 5.090 4.320 0.000 0.000 0.272 90 K C 0.075 176.576 176.600 -0.164 0.000 1.033 90 K CA -0.198 56.021 56.287 -0.114 0.000 1.096 90 K CB -0.119 32.238 32.500 -0.238 0.000 1.498 90 K HN 1.138 nan 8.250 nan 0.000 0.629 91 G N 0.468 109.109 108.800 -0.265 0.000 2.797 91 G HA2 -0.216 3.744 3.960 0.000 0.000 0.686 91 G HA3 -0.216 3.744 3.960 0.000 0.000 0.686 91 G C 0.786 175.610 174.900 -0.125 0.000 1.452 91 G CA -0.071 44.782 45.100 -0.412 0.000 0.986 91 G HN 0.414 nan 8.290 nan 0.000 0.595 92 I N 2.241 122.785 120.570 -0.042 0.000 2.126 92 I HA -0.139 4.031 4.170 0.000 0.000 0.200 92 I C 3.116 179.331 176.117 0.163 0.000 1.014 92 I CA 1.847 63.183 61.300 0.059 0.000 1.339 92 I CB -0.944 37.085 38.000 0.049 0.000 1.086 92 I HN 0.823 nan 8.210 nan 0.000 0.393 93 G N 0.149 109.071 108.800 0.203 0.000 2.581 93 G HA2 -0.243 3.717 3.960 0.000 0.000 0.223 93 G HA3 -0.243 3.717 3.960 0.000 0.000 0.223 93 G C 0.372 175.351 174.900 0.132 0.000 1.094 93 G CA 0.598 45.778 45.100 0.133 0.000 0.736 93 G HN 0.235 nan 8.290 nan 0.000 0.588 94 Y N 0.969 121.248 120.300 -0.036 0.000 2.511 94 Y HA 0.419 4.969 4.550 0.000 0.000 0.332 94 Y C 1.135 177.021 175.900 -0.023 0.000 1.177 94 Y CA -0.518 57.562 58.100 -0.034 0.000 1.422 94 Y CB 0.462 38.900 38.460 -0.036 0.000 1.271 94 Y HN 0.424 nan 8.280 nan 0.000 0.550 95 R N 0.688 121.247 120.500 0.098 0.000 3.062 95 R HA 0.789 5.129 4.340 0.000 0.000 0.279 95 R C -2.343 173.969 176.300 0.020 0.000 1.003 95 R CA -0.846 55.286 56.100 0.054 0.000 0.872 95 R CB 0.389 30.710 30.300 0.036 0.000 1.280 95 R HN 0.712 nan 8.270 nan 0.000 0.516 96 A N 1.415 124.241 122.820 0.011 0.000 2.454 96 A HA 0.803 5.123 4.320 0.000 0.000 0.302 96 A C -0.111 177.469 177.584 -0.005 0.000 1.079 96 A CA -0.568 51.465 52.037 -0.006 0.000 0.731 96 A CB 1.764 20.749 19.000 -0.024 0.000 1.299 96 A HN 0.982 nan 8.150 nan 0.000 0.413 97 R N 0.549 121.045 120.500 -0.006 0.000 2.400 97 R HA 0.910 5.250 4.340 0.000 0.000 0.112 97 R C -1.014 175.294 176.300 0.012 0.000 1.488 97 R CA -0.305 55.797 56.100 0.003 0.000 1.275 97 R CB 0.372 30.675 30.300 0.004 0.000 1.084 97 R HN 0.944 nan 8.270 nan 0.000 0.426 98 L N 0.520 121.756 121.223 0.022 0.000 3.729 98 L HA 0.289 4.629 4.340 0.000 0.000 0.263 98 L C -2.151 174.743 176.870 0.040 0.000 0.992 98 L CA -0.640 54.227 54.840 0.044 0.000 1.118 98 L CB 2.201 44.292 42.059 0.053 0.000 1.885 98 L HN 0.345 nan 8.230 nan 0.000 0.531 99 V N 5.520 125.464 119.914 0.050 0.000 2.443 99 V HA 0.866 4.986 4.120 0.000 0.000 0.293 99 V C 0.893 177.012 176.094 0.042 0.000 1.021 99 V CA 0.459 62.782 62.300 0.037 0.000 0.848 99 V CB 0.704 32.545 31.823 0.030 0.000 0.998 99 V HN 1.222 nan 8.190 nan 0.000 0.424 100 G N 5.632 114.451 108.800 0.031 0.000 2.550 100 G HA2 -0.285 3.675 3.960 0.000 0.000 0.277 100 G HA3 -0.285 3.675 3.960 0.000 0.000 0.277 100 G C 0.602 175.521 174.900 0.032 0.000 1.190 100 G CA 0.676 45.790 45.100 0.024 0.000 0.971 100 G HN 0.662 nan 8.290 nan 0.000 0.559 101 R N 0.981 121.493 120.500 0.020 0.000 2.317 101 R HA 0.493 4.833 4.340 0.000 0.000 0.208 101 R C 1.372 177.710 176.300 0.063 0.000 0.914 101 R CA 0.557 56.663 56.100 0.009 0.000 1.060 101 R CB 0.105 30.372 30.300 -0.054 0.000 1.015 101 R HN 0.780 nan 8.270 nan 0.000 0.498 102 A N 1.179 124.056 122.820 0.095 0.000 2.322 102 A HA 0.322 4.642 4.320 0.000 0.000 0.269 102 A C -0.653 177.070 177.584 0.232 0.000 1.094 102 A CA -0.422 51.718 52.037 0.171 0.000 0.807 102 A CB 0.505 19.565 19.000 0.101 0.000 1.047 102 A HN 0.131 nan 8.150 nan 0.000 0.487 103 L N 0.954 122.343 121.223 0.276 0.000 2.287 103 L HA 0.450 4.790 4.340 0.000 0.000 0.287 103 L C -0.024 176.865 176.870 0.031 0.000 1.022 103 L CA -0.016 54.880 54.840 0.093 0.000 0.814 103 L CB 1.208 43.147 42.059 -0.199 0.000 1.217 103 L HN 0.783 nan 8.230 nan 0.000 0.420 104 E N 6.326 126.534 120.200 0.014 0.000 2.133 104 E HA 0.494 4.844 4.350 0.000 0.000 0.274 104 E C -1.652 174.942 176.600 -0.010 0.000 0.930 104 E CA -0.673 55.732 56.400 0.007 0.000 0.770 104 E CB 1.081 30.786 29.700 0.008 0.000 1.104 104 E HN 0.719 nan 8.360 nan 0.000 0.403 105 L N 2.133 123.352 121.223 -0.006 0.000 2.404 105 L HA 0.574 4.914 4.340 0.000 0.000 0.272 105 L C -0.466 176.404 176.870 0.001 0.000 0.980 105 L CA -0.892 53.943 54.840 -0.008 0.000 0.836 105 L CB 1.666 43.718 42.059 -0.012 0.000 1.238 105 L HN 0.380 nan 8.230 nan 0.000 0.408 106 T N 0.555 115.091 114.554 -0.031 0.000 2.743 106 T HA 0.526 4.876 4.350 0.000 0.000 0.293 106 T C 0.397 174.974 174.700 -0.204 0.000 0.945 106 T CA -0.233 61.822 62.100 -0.076 0.000 1.030 106 T CB 1.347 70.164 68.868 -0.084 0.000 0.912 106 T HN 0.898 nan 8.240 nan 0.000 0.483 107 V N 0.186 119.894 119.914 -0.343 0.000 2.724 107 V HA 0.747 4.867 4.120 0.000 0.000 0.341 107 V C 1.110 176.377 176.094 -1.377 0.000 1.254 107 V CA -0.095 61.679 62.300 -0.876 0.000 1.261 107 V CB -0.426 31.175 31.823 -0.370 0.000 1.445 107 V HN 1.377 nan 8.190 nan 0.000 0.652 108 G N 0.610 108.811 108.800 -0.999 0.000 2.317 108 G HA2 -0.267 3.693 3.960 0.000 0.000 0.227 108 G HA3 -0.267 3.693 3.960 0.000 0.000 0.227 108 G C -0.123 174.561 174.900 -0.360 0.000 1.042 108 G CA 0.105 44.801 45.100 -0.672 0.000 0.623 108 G HN 0.564 nan 8.290 nan 0.000 0.509 109 F N 2.403 122.265 119.950 -0.146 0.000 2.589 109 F HA 0.371 4.898 4.527 0.000 0.000 0.352 109 F C 1.968 177.758 175.800 -0.017 0.000 1.168 109 F CA 0.405 58.373 58.000 -0.052 0.000 1.353 109 F CB 0.668 39.649 39.000 -0.031 0.000 1.116 109 F HN 0.267 nan 8.300 nan 0.000 0.608 110 S N 0.182 116.023 115.700 0.235 0.000 3.054 110 S HA 0.133 4.603 4.470 0.000 0.000 0.243 110 S C -0.376 174.407 174.600 0.306 0.000 1.013 110 S CA 0.272 58.579 58.200 0.179 0.000 1.119 110 S CB -1.206 62.070 63.200 0.126 0.000 0.838 110 S HN 0.765 nan 8.310 nan 0.000 0.505 111 H N -0.452 118.666 119.070 0.079 0.000 2.938 111 H HA 0.367 4.923 4.556 0.000 0.000 0.273 111 H C -2.899 172.467 175.328 0.063 0.000 1.380 111 H CA -0.726 55.350 56.048 0.046 0.000 1.314 111 H CB 0.964 30.737 29.762 0.018 0.000 1.880 111 H HN 0.093 nan 8.280 nan 0.000 0.489 112 P HA 0.393 nan 4.420 nan 0.000 0.277 112 P C -1.004 176.333 177.300 0.062 0.000 1.271 112 P CA -0.459 62.645 63.100 0.007 0.000 0.795 112 P CB 1.342 33.002 31.700 -0.067 0.000 1.101 113 V N 0.053 119.996 119.914 0.049 0.000 2.733 113 V HA 0.298 4.418 4.120 0.000 0.000 0.306 113 V C 0.200 176.311 176.094 0.029 0.000 1.084 113 V CA -0.831 61.493 62.300 0.040 0.000 0.905 113 V CB 1.967 33.822 31.823 0.054 0.000 1.010 113 V HN 0.526 nan 8.190 nan 0.000 0.424 114 V N 3.089 123.021 119.914 0.030 0.000 2.630 114 V HA 0.819 4.939 4.120 0.000 0.000 0.305 114 V C -0.389 175.741 176.094 0.059 0.000 1.046 114 V CA -0.486 61.840 62.300 0.043 0.000 0.934 114 V CB 1.939 33.789 31.823 0.044 0.000 1.003 114 V HN 0.572 nan 8.190 nan 0.000 0.451 115 V N 3.402 123.378 119.914 0.103 0.000 2.454 115 V HA 0.332 4.452 4.120 0.000 0.000 0.255 115 V C 0.458 176.720 176.094 0.280 0.000 1.009 115 V CA -0.319 62.081 62.300 0.167 0.000 1.149 115 V CB 0.305 32.213 31.823 0.141 0.000 1.418 115 V HN 1.020 nan 8.190 nan 0.000 0.567 116 E N 5.267 125.557 120.200 0.151 0.000 2.734 116 E HA 0.005 4.355 4.350 0.000 0.000 0.235 116 E C -1.912 174.718 176.600 0.050 0.000 1.107 116 E CA -0.790 55.666 56.400 0.094 0.000 0.951 116 E CB 0.836 30.563 29.700 0.045 0.000 0.955 116 E HN 0.404 nan 8.360 nan 0.000 0.515 117 P HA 0.100 nan 4.420 nan 0.000 0.265 117 P C -2.380 174.803 177.300 -0.195 0.000 1.193 117 P CA -0.881 62.035 63.100 -0.305 0.000 0.765 117 P CB 0.093 31.244 31.700 -0.915 0.000 0.823 118 P HA 0.139 nan 4.420 nan 0.000 0.274 118 P C -0.039 177.193 177.300 -0.114 0.000 1.246 118 P CA -0.344 62.701 63.100 -0.093 0.000 0.795 118 P CB 0.803 32.473 31.700 -0.050 0.000 1.006 119 E N 0.158 120.311 120.200 -0.077 0.000 2.480 119 E HA 0.135 4.485 4.350 0.000 0.000 0.258 119 E C 0.868 177.424 176.600 -0.073 0.000 0.984 119 E CA 1.004 57.360 56.400 -0.073 0.000 0.930 119 E CB -0.577 29.095 29.700 -0.046 0.000 0.936 119 E HN 0.798 nan 8.360 nan 0.000 0.466 120 G N 4.123 112.871 108.800 -0.087 0.000 2.213 120 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 120 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 120 G C 0.193 175.020 174.900 -0.121 0.000 0.992 120 G CA 0.052 45.105 45.100 -0.078 0.000 0.632 120 G HN 0.546 nan 8.290 nan 0.000 0.511 121 I N 1.693 122.161 120.570 -0.170 0.000 2.404 121 I HA 0.533 4.703 4.170 0.000 0.000 0.293 121 I C -0.127 175.784 176.117 -0.344 0.000 0.992 121 I CA -0.569 60.591 61.300 -0.233 0.000 1.149 121 I CB 2.154 40.019 38.000 -0.224 0.000 1.315 121 I HN 0.008 nan 8.210 nan 0.000 0.446 122 T N 6.052 120.426 114.554 -0.300 0.000 2.829 122 T HA 0.526 4.876 4.350 0.000 0.000 0.280 122 T C -0.599 174.067 174.700 -0.057 0.000 0.999 122 T CA -0.350 61.598 62.100 -0.254 0.000 0.983 122 T CB 0.849 69.583 68.868 -0.223 0.000 0.968 122 T HN 0.172 nan 8.240 nan 0.000 0.446 123 F N 2.312 122.231 119.950 -0.052 0.000 2.420 123 F HA 0.430 4.957 4.527 0.000 0.000 0.342 123 F C 0.973 176.762 175.800 -0.019 0.000 1.113 123 F CA -1.100 56.885 58.000 -0.025 0.000 1.059 123 F CB 1.284 40.278 39.000 -0.009 0.000 1.128 123 F HN 0.316 nan 8.300 nan 0.000 0.475 124 E N 2.582 122.893 120.200 0.186 0.000 2.221 124 E HA 0.473 4.823 4.350 0.000 0.000 0.268 124 E C -0.835 175.805 176.600 0.067 0.000 0.933 124 E CA -0.728 55.732 56.400 0.100 0.000 0.809 124 E CB 3.083 32.830 29.700 0.079 0.000 1.190 124 E HN 0.315 nan 8.360 nan 0.000 0.406 125 V N 2.764 122.708 119.914 0.050 0.000 2.703 125 V HA 0.089 4.209 4.120 0.000 0.000 0.290 125 V C -1.706 174.404 176.094 0.027 0.000 1.035 125 V CA -0.846 61.472 62.300 0.029 0.000 1.185 125 V CB 0.971 32.808 31.823 0.023 0.000 1.178 125 V HN 0.528 nan 8.190 nan 0.000 0.562 126 P HA -0.067 nan 4.420 nan 0.000 0.222 126 P C 0.325 177.636 177.300 0.019 0.000 1.142 126 P CA 1.414 64.529 63.100 0.025 0.000 0.788 126 P CB 0.846 32.563 31.700 0.028 0.000 0.767 127 E N -1.484 118.725 120.200 0.016 0.000 2.446 127 E HA 0.254 4.604 4.350 0.000 0.000 0.269 127 E C -2.310 174.297 176.600 0.011 0.000 0.977 127 E CA -1.637 54.770 56.400 0.012 0.000 0.854 127 E CB 0.838 30.544 29.700 0.010 0.000 1.545 127 E HN -0.066 nan 8.360 nan 0.000 0.448 128 P HA 0.035 nan 4.420 nan 0.000 0.257 128 P C 0.563 177.872 177.300 0.014 0.000 1.241 128 P CA 0.778 63.884 63.100 0.010 0.000 0.816 128 P CB 0.274 31.979 31.700 0.010 0.000 1.150 129 T N -3.148 111.414 114.554 0.013 0.000 3.380 129 T HA 0.389 4.739 4.350 0.000 0.000 0.289 129 T C 0.285 174.994 174.700 0.015 0.000 1.012 129 T CA -0.552 61.558 62.100 0.016 0.000 0.944 129 T CB -0.024 68.849 68.868 0.008 0.000 1.172 129 T HN -0.104 nan 8.240 nan 0.000 0.502 130 R N 0.530 121.038 120.500 0.015 0.000 2.515 130 R HA 0.667 5.007 4.340 0.000 0.000 0.278 130 R C -1.877 174.432 176.300 0.015 0.000 1.107 130 R CA -0.591 55.520 56.100 0.019 0.000 0.945 130 R CB 2.698 33.010 30.300 0.020 0.000 1.219 130 R HN 0.179 nan 8.270 nan 0.000 0.434 131 V N 3.020 122.943 119.914 0.014 0.000 2.925 131 V HA 0.630 4.750 4.120 0.000 0.000 0.311 131 V C -0.793 175.315 176.094 0.022 0.000 1.104 131 V CA -0.994 61.303 62.300 -0.005 0.000 0.954 131 V CB 2.767 34.548 31.823 -0.070 0.000 1.022 131 V HN 0.806 nan 8.190 nan 0.000 0.427 132 R N 1.706 122.231 120.500 0.041 0.000 2.626 132 R HA 0.839 5.179 4.340 0.000 0.000 0.274 132 R C -2.155 174.223 176.300 0.130 0.000 1.031 132 R CA -0.745 55.402 56.100 0.079 0.000 0.898 132 R CB 2.002 32.351 30.300 0.082 0.000 1.222 132 R HN 0.331 nan 8.270 nan 0.000 0.455 133 V N 2.352 122.355 119.914 0.149 0.000 2.407 133 V HA 0.361 4.481 4.120 0.000 0.000 0.278 133 V C -0.282 175.870 176.094 0.097 0.000 1.037 133 V CA -0.352 62.067 62.300 0.198 0.000 0.900 133 V CB 1.660 33.620 31.823 0.228 0.000 0.983 133 V HN 0.879 nan 8.190 nan 0.000 0.459 134 S N 3.159 118.851 115.700 -0.014 0.000 2.472 134 S HA 0.913 5.383 4.470 0.000 0.000 0.303 134 S C 0.211 174.631 174.600 -0.300 0.000 1.099 134 S CA -0.489 57.571 58.200 -0.233 0.000 1.077 134 S CB 1.853 64.699 63.200 -0.589 0.000 1.031 134 S HN 1.153 nan 8.310 nan 0.000 0.487 135 G N 0.508 109.210 108.800 -0.162 0.000 2.673 135 G HA2 0.523 4.483 3.960 0.000 0.000 0.292 135 G HA3 0.523 4.483 3.960 0.000 0.000 0.292 135 G C -0.276 174.743 174.900 0.197 0.000 1.450 135 G CA -0.745 44.330 45.100 -0.041 0.000 0.837 135 G HN 0.484 nan 8.290 nan 0.000 0.505 136 I N 0.179 120.829 120.570 0.135 0.000 2.584 136 I HA 0.071 4.241 4.170 0.000 0.000 0.255 136 I C 1.977 178.149 176.117 0.092 0.000 1.145 136 I CA 0.478 61.870 61.300 0.155 0.000 1.462 136 I CB -0.143 37.918 38.000 0.101 0.000 1.102 136 I HN 0.586 nan 8.210 nan 0.000 0.433 137 D N 0.848 121.285 120.400 0.062 0.000 1.711 137 D HA -0.150 4.490 4.640 0.000 0.000 0.300 137 D C 1.782 178.110 176.300 0.046 0.000 1.097 137 D CA 1.823 55.848 54.000 0.042 0.000 0.964 137 D CB 0.449 41.266 40.800 0.028 0.000 1.518 137 D HN 0.194 nan 8.370 nan 0.000 0.541 138 K N -2.018 118.407 120.400 0.041 0.000 3.550 138 K HA -0.209 4.111 4.320 0.000 0.000 0.242 138 K C 1.510 178.128 176.600 0.029 0.000 2.412 138 K CA 0.797 57.106 56.287 0.037 0.000 1.360 138 K CB -1.403 31.113 32.500 0.026 0.000 2.565 138 K HN 0.044 nan 8.250 nan 0.000 0.328 139 Q N 2.015 121.829 119.800 0.023 0.000 2.242 139 Q HA -0.138 4.202 4.340 0.000 0.000 0.211 139 Q C 1.272 177.289 176.000 0.028 0.000 0.992 139 Q CA 2.610 58.426 55.803 0.021 0.000 0.889 139 Q CB -0.034 28.715 28.738 0.018 0.000 0.913 139 Q HN 0.489 nan 8.270 nan 0.000 0.422 140 K N -1.049 119.368 120.400 0.029 0.000 2.044 140 K HA -0.009 4.311 4.320 0.000 0.000 0.204 140 K C 2.087 178.715 176.600 0.046 0.000 1.049 140 K CA 1.186 57.492 56.287 0.032 0.000 0.945 140 K CB -0.048 32.464 32.500 0.020 0.000 0.724 140 K HN 0.072 nan 8.250 nan 0.000 0.440 141 V N 1.086 121.029 119.914 0.048 0.000 2.237 141 V HA -0.210 3.910 4.120 0.000 0.000 0.245 141 V C 2.426 178.558 176.094 0.065 0.000 1.046 141 V CA 2.293 64.631 62.300 0.065 0.000 1.007 141 V CB -1.203 30.660 31.823 0.066 0.000 0.638 141 V HN 0.514 nan 8.190 nan 0.000 0.445 142 G N -1.085 107.737 108.800 0.038 0.000 2.503 142 G HA2 -0.328 3.632 3.960 0.000 0.000 0.221 142 G HA3 -0.328 3.632 3.960 0.000 0.000 0.221 142 G C 1.542 176.479 174.900 0.061 0.000 1.131 142 G CA 1.035 46.147 45.100 0.020 0.000 0.756 142 G HN 0.433 nan 8.290 nan 0.000 0.572 143 Q N 0.096 119.935 119.800 0.065 0.000 1.917 143 Q HA -0.053 4.287 4.340 0.000 0.000 0.205 143 Q C 3.077 179.140 176.000 0.104 0.000 0.988 143 Q CA 1.345 57.194 55.803 0.077 0.000 0.851 143 Q CB -1.083 27.689 28.738 0.058 0.000 0.916 143 Q HN 0.290 nan 8.270 nan 0.000 0.424 144 V N 1.718 121.697 119.914 0.108 0.000 2.428 144 V HA -0.357 3.763 4.120 0.000 0.000 0.255 144 V C 2.416 178.609 176.094 0.165 0.000 1.080 144 V CA 1.938 64.325 62.300 0.146 0.000 1.083 144 V CB -1.282 30.650 31.823 0.181 0.000 0.665 144 V HN 0.429 nan 8.190 nan 0.000 0.461 145 A N -0.078 122.845 122.820 0.170 0.000 1.865 145 A HA -0.174 4.146 4.320 0.000 0.000 0.217 145 A C 2.452 180.211 177.584 0.292 0.000 1.191 145 A CA 2.475 54.647 52.037 0.225 0.000 0.623 145 A CB -0.879 18.239 19.000 0.195 0.000 0.826 145 A HN 0.617 nan 8.150 nan 0.000 0.444 146 A N -0.030 122.962 122.820 0.287 0.000 1.873 146 A HA -0.201 4.119 4.320 0.000 0.000 0.215 146 A C 1.867 179.499 177.584 0.080 0.000 1.186 146 A CA 1.639 53.804 52.037 0.213 0.000 0.616 146 A CB -1.018 18.112 19.000 0.217 0.000 0.823 146 A HN 0.713 nan 8.150 nan 0.000 0.442 147 N N -0.059 118.693 118.700 0.088 0.000 2.096 147 N HA -0.208 4.532 4.740 0.000 0.000 0.195 147 N C 1.563 177.097 175.510 0.041 0.000 1.017 147 N CA 1.581 54.667 53.050 0.060 0.000 0.870 147 N CB -0.318 38.215 38.487 0.076 0.000 1.024 147 N HN 0.407 nan 8.380 nan 0.000 0.434 148 I N 1.039 121.635 120.570 0.044 0.000 2.110 148 I HA -0.220 3.950 4.170 0.000 0.000 0.236 148 I C 2.371 178.478 176.117 -0.016 0.000 1.068 148 I CA 1.222 62.525 61.300 0.004 0.000 1.333 148 I CB -1.245 36.741 38.000 -0.023 0.000 1.054 148 I HN 0.164 nan 8.210 nan 0.000 0.402 149 R N 0.923 121.390 120.500 -0.055 0.000 2.226 149 R HA -0.203 4.137 4.340 0.000 0.000 0.246 149 R C 2.222 178.459 176.300 -0.106 0.000 1.161 149 R CA 1.481 57.492 56.100 -0.148 0.000 0.997 149 R CB -0.088 29.975 30.300 -0.395 0.000 0.870 149 R HN 0.427 nan 8.270 nan 0.000 0.465 150 A N 1.173 123.961 122.820 -0.052 0.000 1.873 150 A HA -0.143 4.178 4.320 0.000 0.000 0.215 150 A C 1.921 179.523 177.584 0.031 0.000 1.186 150 A CA 1.214 53.239 52.037 -0.019 0.000 0.616 150 A CB -0.372 18.627 19.000 -0.002 0.000 0.823 150 A HN 0.266 nan 8.150 nan 0.000 0.442 151 I N -1.130 119.472 120.570 0.054 0.000 2.227 151 I HA -0.213 3.957 4.170 0.000 0.000 0.250 151 I C 1.355 177.631 176.117 0.266 0.000 1.087 151 I CA 1.894 63.277 61.300 0.139 0.000 1.352 151 I CB -1.001 37.080 38.000 0.134 0.000 1.043 151 I HN 0.466 nan 8.210 nan 0.000 0.425 152 R N 1.210 121.793 120.500 0.139 0.000 3.107 152 R HA 0.121 4.461 4.340 0.000 0.000 0.224 152 R C -0.388 175.911 176.300 -0.003 0.000 1.734 152 R CA -0.406 55.757 56.100 0.105 0.000 1.303 152 R CB 0.398 30.752 30.300 0.090 0.000 1.570 152 R HN 0.035 nan 8.270 nan 0.000 0.606 153 K N 2.783 123.150 120.400 -0.055 0.000 2.336 153 K HA 0.188 4.508 4.320 0.000 0.000 0.262 153 K C -1.758 174.717 176.600 -0.210 0.000 0.992 153 K CA -1.008 55.176 56.287 -0.172 0.000 0.927 153 K CB 0.167 32.572 32.500 -0.158 0.000 0.956 153 K HN 0.176 nan 8.250 nan 0.000 0.495 154 P HA -0.271 nan 4.420 nan 0.000 0.201 154 P C 0.474 177.669 177.300 -0.176 0.000 1.046 154 P CA 1.305 64.121 63.100 -0.472 0.000 0.942 154 P CB -0.094 30.989 31.700 -1.029 0.000 0.733 155 S N 0.024 115.627 115.700 -0.162 0.000 4.148 155 S HA -0.346 4.124 4.470 0.000 0.000 0.515 155 S C 1.412 175.972 174.600 -0.067 0.000 1.828 155 S CA 2.125 60.267 58.200 -0.097 0.000 4.202 155 S CB -2.466 60.689 63.200 -0.075 0.000 0.562 155 S HN 0.795 nan 8.310 nan 0.000 0.454 156 A N 1.096 123.898 122.820 -0.030 0.000 1.978 156 A HA -0.116 4.204 4.320 0.000 0.000 0.268 156 A C 0.551 178.166 177.584 0.052 0.000 1.247 156 A CA 1.756 53.799 52.037 0.009 0.000 0.893 156 A CB -1.976 17.027 19.000 0.004 0.000 1.021 156 A HN 1.854 nan 8.150 nan 0.000 0.345 157 Y N 0.111 120.297 120.300 -0.190 0.000 2.967 157 Y HA -0.304 4.246 4.550 0.000 0.000 0.208 157 Y C 0.312 176.056 175.900 -0.260 0.000 1.214 157 Y CA 1.326 59.249 58.100 -0.295 0.000 0.915 157 Y CB -2.454 35.953 38.460 -0.088 0.000 1.218 157 Y HN 1.031 nan 8.280 nan 0.000 0.472 158 H N -0.129 118.981 119.070 0.067 0.000 4.004 158 H HA -0.093 4.463 4.556 0.000 0.000 0.291 158 H C 0.599 175.919 175.328 -0.015 0.000 0.724 158 H CA 1.033 57.081 56.048 -0.001 0.000 0.836 158 H CB -0.937 28.749 29.762 -0.127 0.000 1.308 158 H HN 0.735 nan 8.280 nan 0.000 0.319 159 E N 1.908 122.172 120.200 0.106 0.000 2.052 159 E HA 0.206 4.556 4.350 0.000 0.000 0.163 159 E C -0.454 176.130 176.600 -0.026 0.000 2.209 159 E CA 0.103 56.511 56.400 0.013 0.000 1.522 159 E CB 0.419 30.113 29.700 -0.009 0.000 1.323 159 E HN 0.483 nan 8.360 nan 0.000 0.939 160 K N -0.050 120.310 120.400 -0.067 0.000 2.583 160 K HA 0.768 5.088 4.320 0.000 0.000 0.263 160 K C -0.095 176.534 176.600 0.048 0.000 1.038 160 K CA -0.590 55.576 56.287 -0.203 0.000 1.031 160 K CB 1.069 33.189 32.500 -0.634 0.000 1.399 160 K HN 0.610 nan 8.250 nan 0.000 0.531 161 G N 0.104 108.864 108.800 -0.067 0.000 2.661 161 G HA2 -0.106 3.854 3.960 0.000 0.000 0.685 161 G HA3 -0.106 3.854 3.960 0.000 0.000 0.685 161 G C -0.790 174.262 174.900 0.253 0.000 1.298 161 G CA -0.880 44.290 45.100 0.116 0.000 0.855 161 G HN 0.399 nan 8.290 nan 0.000 0.560 162 I N 0.399 121.038 120.570 0.116 0.000 2.396 162 I HA 0.462 4.632 4.170 0.000 0.000 0.289 162 I C -0.192 175.945 176.117 0.033 0.000 1.056 162 I CA -0.595 60.777 61.300 0.120 0.000 1.365 162 I CB -0.182 37.833 38.000 0.025 0.000 1.407 162 I HN 0.361 nan 8.210 nan 0.000 0.509 163 Y N 4.832 125.103 120.300 -0.049 0.000 2.487 163 Y HA 0.351 4.901 4.550 0.000 0.000 0.337 163 Y C 0.983 176.899 175.900 0.027 0.000 1.076 163 Y CA -0.896 57.176 58.100 -0.047 0.000 1.115 163 Y CB 1.163 39.620 38.460 -0.005 0.000 1.235 163 Y HN 0.383 nan 8.280 nan 0.000 0.468 164 Y N 0.855 121.239 120.300 0.140 0.000 2.114 164 Y HA 0.065 4.615 4.550 0.000 0.000 0.284 164 Y C 1.618 177.576 175.900 0.097 0.000 1.119 164 Y CA 1.184 59.337 58.100 0.089 0.000 1.108 164 Y CB 0.175 38.671 38.460 0.059 0.000 0.995 164 Y HN 0.659 nan 8.280 nan 0.000 0.491 165 A N -0.976 122.028 122.820 0.307 0.000 2.393 165 A HA 0.207 4.527 4.320 0.000 0.000 0.220 165 A C 0.467 178.149 177.584 0.164 0.000 2.881 165 A CA 0.181 52.325 52.037 0.179 0.000 1.592 165 A CB -1.402 17.669 19.000 0.119 0.000 0.194 165 A HN 0.365 nan 8.150 nan 0.000 0.569 166 G N -0.126 108.808 108.800 0.224 0.000 2.563 166 G HA2 0.540 4.500 3.960 0.000 0.000 0.283 166 G HA3 0.540 4.500 3.960 0.000 0.000 0.283 166 G C -0.252 174.758 174.900 0.184 0.000 1.309 166 G CA -0.183 45.026 45.100 0.181 0.000 1.022 166 G HN 0.366 nan 8.290 nan 0.000 0.501 167 E N -0.032 120.260 120.200 0.153 0.000 2.266 167 E HA 0.259 4.609 4.350 0.000 0.000 0.268 167 E C -2.219 174.487 176.600 0.175 0.000 0.879 167 E CA -1.713 54.776 56.400 0.148 0.000 0.762 167 E CB 2.514 32.262 29.700 0.079 0.000 1.199 167 E HN 0.288 nan 8.360 nan 0.000 0.422 168 P HA -0.029 nan 4.420 nan 0.000 0.232 168 P C 0.272 177.732 177.300 0.266 0.000 1.606 168 P CA 0.156 63.439 63.100 0.305 0.000 1.105 168 P CB -0.474 31.471 31.700 0.408 0.000 1.919 169 V N 3.654 123.680 119.914 0.188 0.000 2.931 169 V HA -0.234 3.886 4.120 0.000 0.000 0.290 169 V C 2.007 178.227 176.094 0.210 0.000 1.315 169 V CA 0.392 62.779 62.300 0.146 0.000 1.393 169 V CB 0.248 32.140 31.823 0.116 0.000 0.887 169 V HN 0.404 nan 8.190 nan 0.000 0.520 170 R N 4.266 124.820 120.500 0.090 0.000 2.143 170 R HA -0.083 4.257 4.340 0.000 0.000 0.239 170 R C 0.607 177.035 176.300 0.214 0.000 1.126 170 R CA 2.584 58.723 56.100 0.065 0.000 0.927 170 R CB -1.409 28.908 30.300 0.028 0.000 0.860 170 R HN 1.260 nan 8.270 nan 0.000 0.433 171 L N 0.000 121.323 121.223 0.167 0.000 2.949 171 L HA 0.000 4.340 4.340 0.000 0.000 0.249 171 L CA 0.000 nan 54.840 nan 0.000 0.813 171 L CB 0.000 nan 42.059 nan 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502