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 2h1s_1_C DATA FIRST_RESID 6 DATA SEQUENCE LXKVFVTRRI PAEGRVALAR AADCEVEQWD SDEPIPAKEL ERGVAGAHGL DATA SEQUENCE LCLLSDHVDK RILDAAGANL KVISTXSVGI DHLALDEIKK RGIRVGYTPD DATA SEQUENCE VLTDTTAELA VSLLLTTCRR LPEAIEEVKN GGWTSWKPLW LCGYGLTQST DATA SEQUENCE VGIIGLGRIG QAIARRLKPF GVQRFLYTGR QPRPEEAAEF QAEFVSTPEL DATA SEQUENCE AAQSDFIVVA CSLTPATEGL CNKDFFQKXK ETAVFINISR GDVVNQDDLY DATA SEQUENCE QALASGKIAA AGLDVTSPEP LPTNHPLLTL KNCVILPHIG SATHRTRNTX DATA SEQUENCE SLLAANNLLA GLRGEPXPSE L 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.877 176.870 0.011 0.000 1.165 6 L CA 0.000 54.842 54.840 0.003 0.000 0.813 6 L CB 0.000 42.070 42.059 0.018 0.000 0.961 9 V N 4.854 124.862 119.914 0.157 0.000 2.459 9 V HA 0.532 4.653 4.120 0.002 0.000 0.295 9 V C -0.744 175.475 176.094 0.209 0.000 1.029 9 V CA -0.729 61.664 62.300 0.154 0.000 0.874 9 V CB 1.286 33.166 31.823 0.095 0.000 0.985 9 V HN 0.622 nan 8.190 nan 0.000 0.438 10 F N 5.306 125.290 119.950 0.057 0.000 2.444 10 F HA 0.719 5.247 4.527 0.002 0.000 0.342 10 F C -0.357 175.483 175.800 0.066 0.000 1.121 10 F CA -0.573 57.462 58.000 0.059 0.000 0.997 10 F CB 1.674 40.703 39.000 0.047 0.000 1.130 10 F HN 0.246 nan 8.300 nan 0.000 0.454 11 V N 4.974 124.543 119.914 -0.576 0.000 2.417 11 V HA 0.206 4.327 4.120 0.002 0.000 0.291 11 V C 0.734 176.463 176.094 -0.609 0.000 1.024 11 V CA -0.142 61.915 62.300 -0.406 0.000 0.861 11 V CB 1.437 33.131 31.823 -0.215 0.000 0.985 11 V HN 0.870 nan 8.190 nan 0.000 0.436 12 T N 1.411 115.822 114.554 -0.239 0.000 3.148 12 T HA 0.229 4.580 4.350 0.002 0.000 0.253 12 T C 0.576 175.379 174.700 0.171 0.000 1.134 12 T CA 0.254 62.340 62.100 -0.023 0.000 1.051 12 T CB 0.097 69.023 68.868 0.098 0.000 0.959 12 T HN 0.469 nan 8.240 nan 0.000 0.525 13 R N 0.149 120.690 120.500 0.068 0.000 2.692 13 R HA 0.510 4.851 4.340 0.002 0.000 0.269 13 R C -1.462 174.824 176.300 -0.023 0.000 1.030 13 R CA -0.877 55.277 56.100 0.090 0.000 0.882 13 R CB 1.204 31.553 30.300 0.082 0.000 1.250 13 R HN 0.193 nan 8.270 nan 0.000 0.465 14 R N 3.302 123.766 120.500 -0.060 0.000 2.421 14 R HA 0.309 4.650 4.340 0.002 0.000 0.305 14 R C -0.165 176.108 176.300 -0.044 0.000 1.039 14 R CA 0.027 56.084 56.100 -0.071 0.000 1.003 14 R CB -0.108 30.136 30.300 -0.093 0.000 0.959 14 R HN 0.576 nan 8.270 nan 0.000 0.427 15 I N 1.570 122.116 120.570 -0.039 0.000 2.797 15 I HA 0.638 4.809 4.170 0.002 0.000 0.307 15 I C -2.329 173.775 176.117 -0.023 0.000 1.033 15 I CA -3.469 57.815 61.300 -0.028 0.000 1.071 15 I CB 1.805 39.790 38.000 -0.026 0.000 1.255 15 I HN 0.468 nan 8.210 nan 0.000 0.445 16 P HA 0.034 nan 4.420 nan 0.000 0.266 16 P C 0.537 177.832 177.300 -0.008 0.000 1.193 16 P CA 0.149 63.244 63.100 -0.008 0.000 0.770 16 P CB 0.780 32.477 31.700 -0.004 0.000 0.836 17 A N 2.605 125.422 122.820 -0.004 0.000 1.927 17 A HA -0.290 4.031 4.320 0.002 0.000 0.220 17 A C 2.108 179.688 177.584 -0.006 0.000 1.185 17 A CA 2.092 54.125 52.037 -0.006 0.000 0.639 17 A CB -1.240 17.757 19.000 -0.005 0.000 0.820 17 A HN 0.688 nan 8.150 nan 0.000 0.451 18 E N -1.138 119.060 120.200 -0.003 0.000 2.110 18 E HA -0.105 4.246 4.350 0.002 0.000 0.193 18 E C 2.072 178.669 176.600 -0.005 0.000 0.988 18 E CA 0.828 57.226 56.400 -0.003 0.000 0.804 18 E CB -0.312 29.387 29.700 -0.001 0.000 0.745 18 E HN 0.604 nan 8.360 nan 0.000 0.458 19 G N 0.632 109.429 108.800 -0.006 0.000 2.394 19 G HA2 -0.255 3.706 3.960 0.002 0.000 0.215 19 G HA3 -0.255 3.706 3.960 0.002 0.000 0.215 19 G C 1.574 176.469 174.900 -0.008 0.000 1.165 19 G CA 0.439 45.536 45.100 -0.006 0.000 0.784 19 G HN 0.118 nan 8.290 nan 0.000 0.535 20 R N 0.128 120.621 120.500 -0.012 0.000 2.115 20 R HA 0.011 4.352 4.340 0.002 0.000 0.230 20 R C 2.466 178.760 176.300 -0.011 0.000 1.111 20 R CA 1.086 57.177 56.100 -0.015 0.000 0.976 20 R CB -0.226 30.061 30.300 -0.021 0.000 0.870 20 R HN 0.268 nan 8.270 nan 0.000 0.445 21 V N 1.098 121.007 119.914 -0.009 0.000 2.427 21 V HA -0.161 3.960 4.120 0.002 0.000 0.248 21 V C 2.498 178.590 176.094 -0.004 0.000 1.051 21 V CA 1.706 64.002 62.300 -0.007 0.000 1.048 21 V CB -0.553 31.266 31.823 -0.007 0.000 0.666 21 V HN 0.469 nan 8.190 nan 0.000 0.456 22 A N -0.235 122.583 122.820 -0.004 0.000 1.933 22 A HA -0.125 4.197 4.320 0.002 0.000 0.218 22 A C 2.200 179.784 177.584 0.000 0.000 1.175 22 A CA 1.609 53.645 52.037 -0.002 0.000 0.628 22 A CB -0.429 18.570 19.000 -0.001 0.000 0.814 22 A HN 0.506 nan 8.150 nan 0.000 0.444 23 L N -1.188 120.035 121.223 0.000 0.000 2.179 23 L HA -0.068 4.273 4.340 0.002 0.000 0.208 23 L C 2.880 179.753 176.870 0.004 0.000 1.096 23 L CA 0.821 55.663 54.840 0.004 0.000 0.779 23 L CB -0.400 41.661 42.059 0.002 0.000 0.922 23 L HN 0.426 nan 8.230 nan 0.000 0.443 24 A N -0.220 122.600 122.820 0.000 0.000 2.168 24 A HA -0.102 4.219 4.320 0.002 0.000 0.215 24 A C 2.262 179.846 177.584 0.001 0.000 1.152 24 A CA 0.900 52.937 52.037 0.001 0.000 0.716 24 A CB -0.309 18.690 19.000 -0.002 0.000 0.794 24 A HN 0.306 nan 8.150 nan 0.000 0.465 25 R N -0.673 119.827 120.500 0.001 0.000 2.254 25 R HA 0.247 4.588 4.340 0.002 0.000 0.195 25 R C 0.723 177.024 176.300 0.001 0.000 0.957 25 R CA 0.483 56.583 56.100 0.000 0.000 1.024 25 R CB 0.058 30.357 30.300 -0.001 0.000 0.952 25 R HN 0.368 nan 8.270 nan 0.000 0.484 26 A N 0.908 123.729 122.820 0.002 0.000 2.444 26 A HA 0.340 4.661 4.320 0.002 0.000 0.287 26 A C 1.104 178.689 177.584 0.001 0.000 1.195 26 A CA 0.203 52.241 52.037 0.001 0.000 0.858 26 A CB 0.301 19.303 19.000 0.003 0.000 1.117 26 A HN 0.389 nan 8.150 nan 0.000 0.521 27 A N 2.533 125.352 122.820 -0.001 0.000 2.168 27 A HA -0.027 4.294 4.320 0.002 0.000 0.215 27 A C 1.274 178.856 177.584 -0.003 0.000 1.152 27 A CA 1.375 53.412 52.037 -0.001 0.000 0.716 27 A CB -0.201 18.798 19.000 -0.002 0.000 0.794 27 A HN 0.796 nan 8.150 nan 0.000 0.465 28 D N -1.684 118.712 120.400 -0.008 0.000 2.340 28 D HA 0.131 4.772 4.640 0.002 0.000 0.217 28 D C 0.261 176.550 176.300 -0.018 0.000 1.081 28 D CA -0.141 53.849 54.000 -0.017 0.000 0.842 28 D CB -0.795 39.989 40.800 -0.027 0.000 0.934 28 D HN 0.228 nan 8.370 nan 0.000 0.511 29 C N 0.216 119.515 119.300 -0.001 0.000 2.562 29 C HA 0.625 5.086 4.460 0.002 0.000 0.332 29 C C -0.299 174.707 174.990 0.028 0.000 1.201 29 C CA -0.820 58.206 59.018 0.013 0.000 1.803 29 C CB 1.743 29.494 27.740 0.019 0.000 2.328 29 C HN 0.307 nan 8.230 nan 0.000 0.500 30 E N 0.989 121.219 120.200 0.049 0.000 2.235 30 E HA 0.490 4.841 4.350 0.002 0.000 0.252 30 E C -1.470 175.175 176.600 0.074 0.000 0.886 30 E CA -0.219 56.215 56.400 0.057 0.000 0.767 30 E CB 0.986 30.724 29.700 0.064 0.000 1.205 30 E HN 0.485 nan 8.360 nan 0.000 0.421 31 V N 4.997 124.946 119.914 0.059 0.000 2.372 31 V HA 0.162 4.283 4.120 0.002 0.000 0.261 31 V C 0.229 176.369 176.094 0.077 0.000 1.055 31 V CA -0.175 62.159 62.300 0.057 0.000 0.930 31 V CB 0.786 32.624 31.823 0.025 0.000 1.031 31 V HN 0.696 nan 8.190 nan 0.000 0.479 32 E N 4.206 124.486 120.200 0.134 0.000 2.197 32 E HA 0.429 4.780 4.350 0.002 0.000 0.281 32 E C -0.549 176.083 176.600 0.054 0.000 0.995 32 E CA -0.338 56.190 56.400 0.214 0.000 0.808 32 E CB 2.069 32.021 29.700 0.419 0.000 1.093 32 E HN 0.700 nan 8.360 nan 0.000 0.394 33 Q N 3.784 123.596 119.800 0.020 0.000 2.323 33 Q HA 0.141 4.483 4.340 0.002 0.000 0.271 33 Q C -1.438 174.570 176.000 0.013 0.000 1.048 33 Q CA -0.729 54.976 55.803 -0.163 0.000 0.792 33 Q CB 1.428 30.105 28.738 -0.101 0.000 1.280 33 Q HN 0.668 nan 8.270 nan 0.000 0.441 34 W N 6.224 127.350 121.300 -0.290 0.000 2.585 34 W HA 0.095 4.756 4.660 0.003 0.000 0.337 34 W C -0.440 176.047 176.519 -0.054 0.000 1.226 34 W CA -0.115 57.198 57.345 -0.053 0.000 1.463 34 W CB 0.701 30.160 29.460 -0.001 0.000 1.458 34 W HN 0.792 nan 8.180 nan 0.000 0.458 35 D N 4.383 124.549 120.400 -0.390 0.000 2.826 35 D HA 0.001 4.642 4.640 0.002 0.000 0.247 35 D C -0.424 175.542 176.300 -0.556 0.000 1.238 35 D CA 0.631 54.401 54.000 -0.382 0.000 0.894 35 D CB 0.054 40.708 40.800 -0.244 0.000 1.100 35 D HN 0.130 nan 8.370 nan 0.000 0.453 36 S N -0.839 114.419 115.700 -0.737 0.000 2.569 36 S HA 0.259 4.730 4.470 0.002 0.000 0.280 36 S C 0.185 174.621 174.600 -0.273 0.000 1.111 36 S CA -0.815 57.022 58.200 -0.605 0.000 0.887 36 S CB 1.341 63.965 63.200 -0.960 0.000 1.095 36 S HN -0.013 nan 8.310 nan 0.000 0.476 37 D N 1.385 121.696 120.400 -0.148 0.000 2.349 37 D HA 0.128 4.769 4.640 0.002 0.000 0.224 37 D C -0.019 176.293 176.300 0.020 0.000 1.029 37 D CA 0.505 54.475 54.000 -0.050 0.000 0.879 37 D CB 0.235 41.009 40.800 -0.043 0.000 0.906 37 D HN 0.430 nan 8.370 nan 0.000 0.528 38 E N 1.520 121.754 120.200 0.056 0.000 2.277 38 E HA 0.255 4.606 4.350 0.002 0.000 0.274 38 E C -2.261 174.544 176.600 0.342 0.000 1.022 38 E CA -2.445 54.056 56.400 0.169 0.000 0.853 38 E CB 0.856 30.661 29.700 0.175 0.000 1.086 38 E HN 0.008 nan 8.360 nan 0.000 0.397 39 P HA 0.112 nan 4.420 nan 0.000 0.271 39 P C 0.224 177.626 177.300 0.169 0.000 1.226 39 P CA -0.133 63.086 63.100 0.198 0.000 0.765 39 P CB 0.451 32.214 31.700 0.104 0.000 0.835 40 I N 6.250 126.825 120.570 0.009 0.000 2.741 40 I HA 0.037 4.208 4.170 0.002 0.000 0.288 40 I C -1.875 174.077 176.117 -0.274 0.000 1.192 40 I CA -1.743 59.265 61.300 -0.487 0.000 1.426 40 I CB 0.154 37.762 38.000 -0.654 0.000 1.367 40 I HN 0.266 nan 8.210 nan 0.000 0.563 41 P HA 0.044 nan 4.420 nan 0.000 0.269 41 P C 0.177 177.380 177.300 -0.161 0.000 1.209 41 P CA -0.106 62.896 63.100 -0.163 0.000 0.776 41 P CB 0.794 32.406 31.700 -0.145 0.000 0.876 42 A N 3.246 126.012 122.820 -0.091 0.000 1.948 42 A HA -0.272 4.049 4.320 0.002 0.000 0.220 42 A C 2.091 179.610 177.584 -0.108 0.000 1.177 42 A CA 2.040 54.028 52.037 -0.082 0.000 0.636 42 A CB -1.058 17.912 19.000 -0.050 0.000 0.815 42 A HN 0.628 nan 8.150 nan 0.000 0.449 43 K N -0.678 119.657 120.400 -0.108 0.000 2.057 43 K HA -0.153 4.169 4.320 0.002 0.000 0.206 43 K C 1.783 178.292 176.600 -0.151 0.000 1.050 43 K CA 1.431 57.651 56.287 -0.111 0.000 0.935 43 K CB -0.112 32.337 32.500 -0.085 0.000 0.715 43 K HN 0.407 nan 8.250 nan 0.000 0.439 44 E N 0.862 120.938 120.200 -0.207 0.000 2.204 44 E HA -0.172 4.180 4.350 0.002 0.000 0.194 44 E C 1.976 178.409 176.600 -0.280 0.000 0.989 44 E CA 0.521 56.754 56.400 -0.278 0.000 0.824 44 E CB -0.161 29.239 29.700 -0.500 0.000 0.756 44 E HN 0.225 nan 8.360 nan 0.000 0.477 45 L N 1.831 122.911 121.223 -0.238 0.000 1.994 45 L HA -0.188 4.153 4.340 0.002 0.000 0.208 45 L C 2.001 178.728 176.870 -0.238 0.000 1.071 45 L CA 1.856 56.587 54.840 -0.181 0.000 0.745 45 L CB -0.500 41.500 42.059 -0.099 0.000 0.892 45 L HN 0.032 nan 8.230 nan 0.000 0.431 46 E N -0.861 119.227 120.200 -0.186 0.000 2.070 46 E HA -0.302 4.049 4.350 0.002 0.000 0.197 46 E C 2.346 178.823 176.600 -0.205 0.000 1.004 46 E CA 1.524 57.822 56.400 -0.170 0.000 0.805 46 E CB -0.253 29.371 29.700 -0.126 0.000 0.744 46 E HN 0.385 nan 8.360 nan 0.000 0.451 47 R N 0.258 120.632 120.500 -0.211 0.000 2.189 47 R HA -0.087 4.254 4.340 0.002 0.000 0.223 47 R C 2.139 178.240 176.300 -0.332 0.000 1.092 47 R CA 1.126 57.103 56.100 -0.204 0.000 0.989 47 R CB -0.136 30.081 30.300 -0.140 0.000 0.876 47 R HN 0.193 nan 8.270 nan 0.000 0.457 48 G N 0.247 108.704 108.800 -0.571 0.000 2.454 48 G HA2 -0.188 3.774 3.960 0.002 0.000 0.214 48 G HA3 -0.188 3.774 3.960 0.002 0.000 0.214 48 G C 1.268 175.522 174.900 -1.076 0.000 1.217 48 G CA 0.837 45.134 45.100 -1.339 0.000 0.799 48 G HN 0.270 nan 8.290 nan 0.000 0.538 49 V N -0.584 118.922 119.914 -0.680 0.000 3.140 49 V HA 0.269 4.391 4.120 0.002 0.000 0.269 49 V C 1.977 177.953 176.094 -0.198 0.000 1.149 49 V CA 0.627 62.749 62.300 -0.296 0.000 1.162 49 V CB -1.416 30.318 31.823 -0.148 0.000 0.756 49 V HN 0.438 nan 8.190 nan 0.000 0.523 50 A N 1.181 123.870 122.820 -0.218 0.000 3.092 50 A HA 0.490 4.811 4.320 0.002 0.000 0.278 50 A C 1.480 179.001 177.584 -0.104 0.000 1.956 50 A CA 0.752 52.704 52.037 -0.141 0.000 1.501 50 A CB -1.532 17.390 19.000 -0.130 0.000 0.977 50 A HN 1.719 nan 8.150 nan 0.000 0.607 51 G N -0.898 107.842 108.800 -0.099 0.000 2.321 51 G HA2 0.284 4.246 3.960 0.002 0.000 0.174 51 G HA3 0.284 4.246 3.960 0.002 0.000 0.174 51 G C 0.216 175.059 174.900 -0.095 0.000 1.008 51 G CA -0.073 44.973 45.100 -0.090 0.000 0.739 51 G HN 1.650 nan 8.290 nan 0.000 0.502 52 A N -0.135 122.641 122.820 -0.072 0.000 2.331 52 A HA 0.724 5.046 4.320 0.002 0.000 0.283 52 A C 0.765 178.299 177.584 -0.082 0.000 1.142 52 A CA 0.268 52.303 52.037 -0.003 0.000 0.812 52 A CB 0.409 19.458 19.000 0.082 0.000 1.074 52 A HN 0.410 nan 8.150 nan 0.000 0.497 53 H N 1.537 120.631 119.070 0.040 0.000 2.448 53 H HA 0.257 4.815 4.556 0.002 0.000 0.292 53 H C 1.274 176.626 175.328 0.040 0.000 1.035 53 H CA 1.435 57.503 56.048 0.033 0.000 1.349 53 H CB 0.453 30.233 29.762 0.029 0.000 1.425 53 H HN 0.721 nan 8.280 nan 0.000 0.539 54 G N -0.160 108.744 108.800 0.174 0.000 2.524 54 G HA2 0.491 4.452 3.960 0.002 0.000 0.310 54 G HA3 0.491 4.452 3.960 0.002 0.000 0.310 54 G C -1.776 173.202 174.900 0.130 0.000 1.279 54 G CA -0.614 44.562 45.100 0.126 0.000 0.974 54 G HN 0.113 nan 8.290 nan 0.000 0.484 55 L N 1.740 123.032 121.223 0.115 0.000 2.349 55 L HA 0.721 5.063 4.340 0.002 0.000 0.278 55 L C -1.098 175.836 176.870 0.107 0.000 0.996 55 L CA -0.844 54.078 54.840 0.137 0.000 0.825 55 L CB 1.738 43.877 42.059 0.134 0.000 1.243 55 L HN 0.464 nan 8.230 nan 0.000 0.412 56 L N 6.366 127.644 121.223 0.091 0.000 2.298 56 L HA 0.692 5.033 4.340 0.002 0.000 0.284 56 L C -0.466 176.442 176.870 0.063 0.000 1.013 56 L CA -0.290 54.589 54.840 0.064 0.000 0.824 56 L CB 0.813 42.891 42.059 0.031 0.000 1.221 56 L HN 1.006 nan 8.230 nan 0.000 0.418 57 C N 3.204 122.558 119.300 0.090 0.000 3.235 57 C HA 0.767 5.228 4.460 0.002 0.000 0.351 57 C C -0.608 174.436 174.990 0.090 0.000 1.520 57 C CA -1.093 57.989 59.018 0.106 0.000 1.474 57 C CB 1.268 29.102 27.740 0.157 0.000 2.019 57 C HN 0.759 nan 8.230 nan 0.000 0.446 58 L N 0.587 121.846 121.223 0.059 0.000 2.309 58 L HA 0.450 4.792 4.340 0.002 0.000 0.261 58 L C 0.775 177.483 176.870 -0.270 0.000 1.021 58 L CA -0.882 53.928 54.840 -0.052 0.000 0.823 58 L CB 1.595 43.628 42.059 -0.042 0.000 1.366 58 L HN 0.699 nan 8.230 nan 0.000 0.423 59 L N 0.439 121.372 121.223 -0.484 0.000 2.123 59 L HA -0.305 4.036 4.340 0.002 0.000 0.217 59 L C 2.594 179.262 176.870 -0.337 0.000 1.081 59 L CA 2.309 56.741 54.840 -0.679 0.000 0.772 59 L CB -1.121 40.759 42.059 -0.298 0.000 0.890 59 L HN 0.905 nan 8.230 nan 0.000 0.437 60 S N -2.187 113.427 115.700 -0.144 0.000 2.474 60 S HA -0.065 4.406 4.470 0.002 0.000 0.235 60 S C 0.620 175.242 174.600 0.037 0.000 0.997 60 S CA 0.430 58.614 58.200 -0.027 0.000 0.949 60 S CB -0.535 62.667 63.200 0.005 0.000 0.766 60 S HN 0.388 nan 8.310 nan 0.000 0.517 61 D N 2.220 122.660 120.400 0.067 0.000 2.347 61 D HA 0.152 4.793 4.640 0.002 0.000 0.235 61 D C -0.708 175.747 176.300 0.258 0.000 1.149 61 D CA -0.146 53.941 54.000 0.145 0.000 0.850 61 D CB 0.626 41.513 40.800 0.146 0.000 1.061 61 D HN 0.294 nan 8.370 nan 0.000 0.487 62 H N 2.626 121.747 119.070 0.085 0.000 3.109 62 H HA 0.186 4.743 4.556 0.002 0.000 0.266 62 H C -0.870 174.486 175.328 0.047 0.000 1.334 62 H CA -0.493 55.601 56.048 0.078 0.000 1.456 62 H CB -0.302 29.488 29.762 0.048 0.000 1.587 62 H HN -0.029 nan 8.280 nan 0.000 0.500 63 V N 7.243 127.238 119.914 0.134 0.000 2.322 63 V HA 0.147 4.268 4.120 0.002 0.000 0.258 63 V C 0.074 176.112 176.094 -0.093 0.000 1.074 63 V CA -0.535 61.761 62.300 -0.006 0.000 0.909 63 V CB 0.058 31.906 31.823 0.042 0.000 1.090 63 V HN 0.779 nan 8.190 nan 0.000 0.486 64 D N 3.156 123.423 120.400 -0.221 0.000 2.650 64 D HA 0.249 4.891 4.640 0.002 0.000 0.255 64 D C 1.143 177.367 176.300 -0.127 0.000 1.135 64 D CA -1.058 52.818 54.000 -0.206 0.000 1.099 64 D CB 1.073 41.652 40.800 -0.369 0.000 1.273 64 D HN 0.112 nan 8.370 nan 0.000 0.628 65 K N -0.165 120.176 120.400 -0.097 0.000 2.089 65 K HA -0.247 4.075 4.320 0.002 0.000 0.210 65 K C 1.907 178.463 176.600 -0.074 0.000 1.048 65 K CA 1.724 57.969 56.287 -0.070 0.000 0.926 65 K CB -0.017 32.451 32.500 -0.053 0.000 0.714 65 K HN 0.333 nan 8.250 nan 0.000 0.448 66 R N 0.178 120.626 120.500 -0.088 0.000 2.105 66 R HA -0.107 4.234 4.340 0.002 0.000 0.239 66 R C 2.262 178.510 176.300 -0.087 0.000 1.135 66 R CA 1.511 57.562 56.100 -0.082 0.000 0.967 66 R CB -0.394 29.854 30.300 -0.087 0.000 0.861 66 R HN 0.256 nan 8.270 nan 0.000 0.442 67 I N 1.080 121.593 120.570 -0.096 0.000 2.163 67 I HA -0.219 3.952 4.170 0.002 0.000 0.240 67 I C 2.402 178.475 176.117 -0.073 0.000 1.081 67 I CA 1.412 62.659 61.300 -0.088 0.000 1.353 67 I CB -1.239 36.713 38.000 -0.079 0.000 1.054 67 I HN 0.152 nan 8.210 nan 0.000 0.407 68 L N 0.634 121.819 121.223 -0.063 0.000 2.013 68 L HA -0.275 4.066 4.340 0.002 0.000 0.212 68 L C 2.301 179.138 176.870 -0.055 0.000 1.073 68 L CA 1.656 56.465 54.840 -0.051 0.000 0.753 68 L CB -0.856 41.177 42.059 -0.045 0.000 0.890 68 L HN 0.216 nan 8.230 nan 0.000 0.432 69 D N 0.111 120.477 120.400 -0.057 0.000 2.144 69 D HA -0.147 4.494 4.640 0.002 0.000 0.199 69 D C 2.068 178.331 176.300 -0.061 0.000 0.984 69 D CA 1.517 55.484 54.000 -0.054 0.000 0.834 69 D CB -0.042 40.727 40.800 -0.052 0.000 0.955 69 D HN 0.340 nan 8.370 nan 0.000 0.465 70 A N -0.038 122.739 122.820 -0.072 0.000 2.218 70 A HA 0.369 4.690 4.320 0.002 0.000 0.209 70 A C 2.044 179.573 177.584 -0.092 0.000 1.168 70 A CA 1.047 53.035 52.037 -0.082 0.000 0.804 70 A CB -0.173 18.770 19.000 -0.095 0.000 0.834 70 A HN 0.182 nan 8.150 nan 0.000 0.482 71 A N -0.422 122.347 122.820 -0.085 0.000 1.825 71 A HA 0.326 4.647 4.320 0.002 0.000 0.214 71 A C 1.974 179.500 177.584 -0.097 0.000 1.206 71 A CA 2.027 54.011 52.037 -0.089 0.000 0.609 71 A CB -0.869 18.090 19.000 -0.068 0.000 0.851 71 A HN 0.730 nan 8.150 nan 0.000 0.445 72 G N -2.767 105.978 108.800 -0.093 0.000 2.509 72 G HA2 0.366 4.327 3.960 0.002 0.000 0.168 72 G HA3 0.366 4.327 3.960 0.002 0.000 0.168 72 G C 1.527 176.385 174.900 -0.070 0.000 1.415 72 G CA 0.765 45.821 45.100 -0.073 0.000 0.686 72 G HN 0.864 nan 8.290 nan 0.000 0.677 73 A N 1.063 123.842 122.820 -0.067 0.000 2.019 73 A HA -0.001 4.321 4.320 0.002 0.000 0.219 73 A C 2.041 179.583 177.584 -0.069 0.000 1.164 73 A CA 2.102 54.106 52.037 -0.054 0.000 0.644 73 A CB -0.532 18.443 19.000 -0.041 0.000 0.805 73 A HN 0.346 nan 8.150 nan 0.000 0.449 74 N N -0.358 118.260 118.700 -0.135 0.000 2.166 74 N HA -0.064 4.678 4.740 0.002 0.000 0.186 74 N C 0.590 176.007 175.510 -0.154 0.000 1.019 74 N CA 0.432 53.328 53.050 -0.257 0.000 0.856 74 N CB -0.643 37.511 38.487 -0.555 0.000 0.993 74 N HN 0.461 nan 8.380 nan 0.000 0.426 75 L N 1.776 122.940 121.223 -0.099 0.000 2.559 75 L HA -0.045 4.296 4.340 0.002 0.000 0.274 75 L C 0.934 177.814 176.870 0.018 0.000 1.205 75 L CA 0.741 55.568 54.840 -0.023 0.000 0.907 75 L CB 0.330 42.377 42.059 -0.021 0.000 1.153 75 L HN 0.327 nan 8.230 nan 0.000 0.490 76 K N 3.470 123.903 120.400 0.055 0.000 2.562 76 K HA 0.352 4.673 4.320 0.002 0.000 0.218 76 K C -0.452 176.178 176.600 0.050 0.000 1.374 76 K CA -0.248 56.072 56.287 0.054 0.000 0.996 76 K CB 0.593 33.138 32.500 0.075 0.000 1.127 76 K HN 0.318 nan 8.250 nan 0.000 0.603 77 V N 2.255 122.204 119.914 0.058 0.000 2.668 77 V HA 0.506 4.627 4.120 0.002 0.000 0.304 77 V C -1.897 174.232 176.094 0.058 0.000 1.071 77 V CA -0.815 61.517 62.300 0.054 0.000 0.894 77 V CB 1.704 33.562 31.823 0.057 0.000 1.008 77 V HN 0.258 nan 8.190 nan 0.000 0.425 78 I N 5.485 126.084 120.570 0.049 0.000 2.362 78 I HA 0.513 4.684 4.170 0.002 0.000 0.289 78 I C -0.023 176.134 176.117 0.067 0.000 0.994 78 I CA -0.164 61.171 61.300 0.057 0.000 1.158 78 I CB 1.974 39.998 38.000 0.040 0.000 1.315 78 I HN 0.600 nan 8.210 nan 0.000 0.451 79 S N 4.580 120.329 115.700 0.081 0.000 2.530 79 S HA 0.520 4.991 4.470 0.002 0.000 0.322 79 S C -0.413 174.252 174.600 0.108 0.000 1.085 79 S CA -0.348 57.906 58.200 0.090 0.000 1.096 79 S CB 1.142 64.386 63.200 0.073 0.000 0.988 79 S HN 0.686 nan 8.310 nan 0.000 0.466 83 V N 1.341 121.326 119.914 0.117 0.000 2.591 83 V HA 0.266 4.388 4.120 0.002 0.000 0.249 83 V C 1.263 177.531 176.094 0.291 0.000 1.053 83 V CA 2.136 64.551 62.300 0.192 0.000 1.068 83 V CB -0.701 31.181 31.823 0.097 0.000 0.689 83 V HN 1.190 nan 8.190 nan 0.000 0.462 84 G N -0.324 108.597 108.800 0.201 0.000 2.476 84 G HA2 0.445 4.407 3.960 0.002 0.000 0.269 84 G HA3 0.445 4.407 3.960 0.002 0.000 0.269 84 G C 0.423 175.477 174.900 0.256 0.000 1.195 84 G CA 0.173 45.387 45.100 0.189 0.000 0.843 84 G HN 0.588 nan 8.290 nan 0.000 0.545 85 I N -1.359 119.310 120.570 0.165 0.000 4.526 85 I HA 0.170 4.341 4.170 0.002 0.000 0.330 85 I C 1.047 177.118 176.117 -0.076 0.000 1.323 85 I CA 0.176 61.491 61.300 0.024 0.000 1.218 85 I CB 0.524 38.460 38.000 -0.107 0.000 1.233 85 I HN 0.447 nan 8.210 nan 0.000 0.430 86 D N 2.560 123.003 120.400 0.071 0.000 2.351 86 D HA -0.296 4.345 4.640 0.002 0.000 0.216 86 D C 1.849 178.165 176.300 0.027 0.000 0.968 86 D CA 1.309 55.324 54.000 0.025 0.000 0.899 86 D CB -0.825 39.996 40.800 0.035 0.000 0.907 86 D HN 0.672 nan 8.370 nan 0.000 0.514 87 H N 0.377 119.452 119.070 0.008 0.000 2.546 87 H HA 0.114 4.672 4.556 0.002 0.000 0.277 87 H C 0.590 175.982 175.328 0.106 0.000 1.004 87 H CA 0.056 56.118 56.048 0.024 0.000 1.231 87 H CB -0.461 29.326 29.762 0.041 0.000 1.382 87 H HN 0.166 nan 8.280 nan 0.000 0.580 88 L N 1.289 122.300 121.223 -0.353 0.000 2.309 88 L HA 0.528 4.870 4.340 0.002 0.000 0.282 88 L C 0.327 177.154 176.870 -0.072 0.000 1.036 88 L CA -1.051 53.672 54.840 -0.196 0.000 0.806 88 L CB 1.779 43.662 42.059 -0.293 0.000 1.220 88 L HN 0.032 nan 8.230 nan 0.000 0.429 89 A N 4.165 126.978 122.820 -0.011 0.000 2.666 89 A HA 0.294 4.615 4.320 0.002 0.000 0.301 89 A C 1.150 178.715 177.584 -0.032 0.000 1.470 89 A CA -0.298 51.737 52.037 -0.003 0.000 1.159 89 A CB -0.350 18.657 19.000 0.012 0.000 1.116 89 A HN 0.872 nan 8.150 nan 0.000 0.548 90 L N 0.848 122.045 121.223 -0.044 0.000 2.275 90 L HA -0.148 4.193 4.340 0.002 0.000 0.215 90 L C 1.391 178.238 176.870 -0.037 0.000 1.119 90 L CA 1.081 55.889 54.840 -0.052 0.000 0.790 90 L CB -0.492 41.528 42.059 -0.065 0.000 0.919 90 L HN 0.603 nan 8.230 nan 0.000 0.443 91 D N -0.259 120.124 120.400 -0.027 0.000 2.085 91 D HA -0.158 4.483 4.640 0.002 0.000 0.199 91 D C 2.047 178.335 176.300 -0.020 0.000 0.981 91 D CA 0.695 54.682 54.000 -0.021 0.000 0.834 91 D CB -0.218 40.573 40.800 -0.015 0.000 0.992 91 D HN 0.101 nan 8.370 nan 0.000 0.457 92 E N 0.228 120.416 120.200 -0.019 0.000 2.160 92 E HA -0.136 4.216 4.350 0.002 0.000 0.195 92 E C 2.310 178.897 176.600 -0.022 0.000 0.991 92 E CA 0.448 56.835 56.400 -0.020 0.000 0.810 92 E CB -0.173 29.513 29.700 -0.023 0.000 0.742 92 E HN 0.403 nan 8.360 nan 0.000 0.466 93 I N 0.870 121.425 120.570 -0.025 0.000 2.163 93 I HA -0.256 3.915 4.170 0.002 0.000 0.240 93 I C 2.678 178.784 176.117 -0.020 0.000 1.081 93 I CA 1.078 62.363 61.300 -0.024 0.000 1.353 93 I CB -0.146 37.835 38.000 -0.032 0.000 1.054 93 I HN 0.005 nan 8.210 nan 0.000 0.407 94 K N 1.230 121.617 120.400 -0.022 0.000 2.147 94 K HA -0.228 4.094 4.320 0.002 0.000 0.205 94 K C 2.040 178.632 176.600 -0.013 0.000 1.049 94 K CA 1.371 57.647 56.287 -0.017 0.000 0.936 94 K CB -0.025 32.463 32.500 -0.020 0.000 0.722 94 K HN 0.090 nan 8.250 nan 0.000 0.446 95 K N 0.511 120.902 120.400 -0.015 0.000 2.555 95 K HA -0.031 4.290 4.320 0.002 0.000 0.193 95 K C 0.836 177.429 176.600 -0.012 0.000 1.032 95 K CA 0.462 56.741 56.287 -0.013 0.000 1.004 95 K CB 0.246 32.738 32.500 -0.014 0.000 0.804 95 K HN 0.154 nan 8.250 nan 0.000 0.496 96 R N -1.606 118.887 120.500 -0.012 0.000 2.509 96 R HA 0.112 4.453 4.340 0.002 0.000 0.297 96 R C 0.721 177.018 176.300 -0.005 0.000 0.951 96 R CA 0.517 56.611 56.100 -0.010 0.000 1.103 96 R CB 1.190 31.482 30.300 -0.014 0.000 1.283 96 R HN 0.259 nan 8.270 nan 0.000 0.534 97 G N 2.004 110.802 108.800 -0.004 0.000 2.159 97 G HA2 -0.285 3.676 3.960 0.002 0.000 0.256 97 G HA3 -0.285 3.676 3.960 0.002 0.000 0.256 97 G C 0.214 175.116 174.900 0.004 0.000 0.977 97 G CA -0.079 45.021 45.100 -0.000 0.000 0.652 97 G HN 0.233 nan 8.290 nan 0.000 0.531 98 I N 1.657 122.228 120.570 0.002 0.000 2.556 98 I HA 0.217 4.388 4.170 0.002 0.000 0.284 98 I C 1.392 177.513 176.117 0.007 0.000 1.114 98 I CA -0.252 61.052 61.300 0.007 0.000 1.418 98 I CB 0.458 38.460 38.000 0.004 0.000 1.394 98 I HN 0.097 nan 8.210 nan 0.000 0.552 99 R N 4.760 125.270 120.500 0.016 0.000 2.560 99 R HA 0.635 4.976 4.340 0.002 0.000 0.270 99 R C -0.961 175.352 176.300 0.021 0.000 1.074 99 R CA -0.652 55.459 56.100 0.018 0.000 1.140 99 R CB 1.326 31.642 30.300 0.026 0.000 1.073 99 R HN 0.336 nan 8.270 nan 0.000 0.527 100 V N 0.256 120.183 119.914 0.022 0.000 2.789 100 V HA 0.540 4.662 4.120 0.002 0.000 0.311 100 V C 0.110 176.249 176.094 0.075 0.000 1.073 100 V CA -0.845 61.473 62.300 0.030 0.000 0.921 100 V CB 2.203 34.017 31.823 -0.014 0.000 1.009 100 V HN 0.966 nan 8.190 nan 0.000 0.426 101 G N 2.351 111.218 108.800 0.111 0.000 2.448 101 G HA2 0.768 4.729 3.960 0.002 0.000 0.324 101 G HA3 0.768 4.729 3.960 0.002 0.000 0.324 101 G C -1.532 173.534 174.900 0.276 0.000 1.203 101 G CA -0.440 44.770 45.100 0.184 0.000 0.954 101 G HN 0.881 nan 8.290 nan 0.000 0.480 102 Y N -1.403 118.915 120.300 0.029 0.000 2.829 102 Y HA 0.782 5.333 4.550 0.002 0.000 0.322 102 Y C -0.135 175.781 175.900 0.027 0.000 1.357 102 Y CA -1.480 56.642 58.100 0.037 0.000 1.081 102 Y CB 1.309 39.795 38.460 0.043 0.000 1.339 102 Y HN 0.644 nan 8.280 nan 0.000 0.469 103 T N 0.530 114.962 114.554 -0.203 0.000 3.427 103 T HA 0.500 4.852 4.350 0.002 0.000 0.306 103 T C -2.933 171.596 174.700 -0.284 0.000 1.733 103 T CA -1.690 60.267 62.100 -0.239 0.000 1.599 103 T CB 0.103 68.922 68.868 -0.082 0.000 0.964 103 T HN 0.550 nan 8.240 nan 0.000 0.701 104 P HA 0.311 nan 4.420 nan 0.000 0.274 104 P C 0.203 177.402 177.300 -0.168 0.000 1.256 104 P CA 0.248 63.174 63.100 -0.290 0.000 0.795 104 P CB 0.743 32.228 31.700 -0.359 0.000 1.038 105 D N -1.813 118.529 120.400 -0.096 0.000 3.324 105 D HA -0.211 4.431 4.640 0.002 0.000 0.183 105 D C 1.468 177.736 176.300 -0.053 0.000 1.646 105 D CA 2.206 56.168 54.000 -0.063 0.000 2.139 105 D CB -1.722 39.041 40.800 -0.063 0.000 1.346 105 D HN 0.381 nan 8.370 nan 0.000 0.405 106 V N 0.059 119.934 119.914 -0.065 0.000 2.720 106 V HA -0.123 3.999 4.120 0.002 0.000 0.256 106 V C 2.087 178.158 176.094 -0.039 0.000 1.082 106 V CA 2.264 64.534 62.300 -0.049 0.000 1.101 106 V CB -0.782 31.009 31.823 -0.054 0.000 0.693 106 V HN 0.367 nan 8.190 nan 0.000 0.479 107 L N -2.650 118.549 121.223 -0.041 0.000 2.808 107 L HA 0.494 4.836 4.340 0.002 0.000 0.246 107 L C 1.644 178.500 176.870 -0.023 0.000 1.153 107 L CA 0.705 55.526 54.840 -0.031 0.000 0.956 107 L CB -1.159 40.880 42.059 -0.033 0.000 1.270 107 L HN -0.005 nan 8.230 nan 0.000 0.528 108 T N 0.006 114.546 114.554 -0.024 0.000 2.674 108 T HA -0.131 4.220 4.350 0.002 0.000 0.265 108 T C 1.326 176.017 174.700 -0.016 0.000 1.039 108 T CA 2.057 64.146 62.100 -0.018 0.000 1.150 108 T CB -0.177 68.680 68.868 -0.018 0.000 0.864 108 T HN 0.395 nan 8.240 nan 0.000 0.427 109 D N 0.929 121.321 120.400 -0.013 0.000 2.104 109 D HA -0.079 4.562 4.640 0.002 0.000 0.194 109 D C 2.368 178.662 176.300 -0.010 0.000 0.994 109 D CA 1.380 55.375 54.000 -0.009 0.000 0.830 109 D CB -0.658 40.139 40.800 -0.004 0.000 0.959 109 D HN 0.340 nan 8.370 nan 0.000 0.452 110 T N 0.231 114.778 114.554 -0.012 0.000 2.746 110 T HA -0.104 4.247 4.350 0.002 0.000 0.267 110 T C 2.034 176.725 174.700 -0.015 0.000 1.039 110 T CA 1.711 63.803 62.100 -0.013 0.000 1.142 110 T CB -0.543 68.314 68.868 -0.019 0.000 0.866 110 T HN 0.151 nan 8.240 nan 0.000 0.444 111 T N 2.187 116.732 114.554 -0.014 0.000 2.684 111 T HA -0.060 4.292 4.350 0.002 0.000 0.267 111 T C 2.443 177.131 174.700 -0.020 0.000 1.036 111 T CA 1.242 63.336 62.100 -0.010 0.000 1.148 111 T CB -0.657 68.209 68.868 -0.003 0.000 0.863 111 T HN 0.440 nan 8.240 nan 0.000 0.436 112 A N 1.358 124.163 122.820 -0.026 0.000 1.883 112 A HA -0.197 4.124 4.320 0.002 0.000 0.217 112 A C 2.241 179.803 177.584 -0.036 0.000 1.186 112 A CA 2.096 54.110 52.037 -0.039 0.000 0.624 112 A CB -0.728 18.248 19.000 -0.041 0.000 0.822 112 A HN 0.635 nan 8.150 nan 0.000 0.444 113 E N -0.547 119.640 120.200 -0.021 0.000 2.038 113 E HA -0.224 4.127 4.350 0.002 0.000 0.195 113 E C 1.995 178.583 176.600 -0.020 0.000 1.000 113 E CA 1.452 57.845 56.400 -0.013 0.000 0.803 113 E CB -0.258 29.441 29.700 -0.002 0.000 0.750 113 E HN 0.493 nan 8.360 nan 0.000 0.448 114 L N 0.796 122.007 121.223 -0.019 0.000 2.042 114 L HA -0.200 4.141 4.340 0.002 0.000 0.210 114 L C 2.381 179.232 176.870 -0.031 0.000 1.076 114 L CA 2.173 57.002 54.840 -0.019 0.000 0.749 114 L CB -0.485 41.567 42.059 -0.011 0.000 0.893 114 L HN 0.225 nan 8.230 nan 0.000 0.432 115 A N -1.024 121.773 122.820 -0.039 0.000 1.892 115 A HA -0.206 4.116 4.320 0.002 0.000 0.218 115 A C 2.234 179.772 177.584 -0.077 0.000 1.188 115 A CA 2.294 54.296 52.037 -0.058 0.000 0.631 115 A CB -1.215 17.746 19.000 -0.065 0.000 0.822 115 A HN 0.332 nan 8.150 nan 0.000 0.447 116 V N 0.245 120.107 119.914 -0.088 0.000 2.343 116 V HA -0.233 3.888 4.120 0.002 0.000 0.247 116 V C 2.771 178.802 176.094 -0.104 0.000 1.051 116 V CA 2.244 64.464 62.300 -0.133 0.000 1.036 116 V CB -0.956 30.780 31.823 -0.144 0.000 0.654 116 V HN 0.601 nan 8.190 nan 0.000 0.451 117 S N 0.444 116.111 115.700 -0.055 0.000 2.365 117 S HA -0.241 4.230 4.470 0.002 0.000 0.225 117 S C 1.920 176.499 174.600 -0.035 0.000 1.039 117 S CA 1.824 60.004 58.200 -0.033 0.000 1.033 117 S CB -0.545 62.645 63.200 -0.016 0.000 0.887 117 S HN 0.418 nan 8.310 nan 0.000 0.447 118 L N 1.610 122.810 121.223 -0.037 0.000 2.083 118 L HA 0.040 4.381 4.340 0.002 0.000 0.209 118 L C 2.101 178.957 176.870 -0.023 0.000 1.083 118 L CA 1.406 56.229 54.840 -0.028 0.000 0.752 118 L CB -0.681 41.359 42.059 -0.033 0.000 0.899 118 L HN 0.373 nan 8.230 nan 0.000 0.433 119 L N -1.782 119.415 121.223 -0.043 0.000 2.093 119 L HA -0.176 4.165 4.340 0.002 0.000 0.208 119 L C 2.278 179.144 176.870 -0.007 0.000 1.085 119 L CA 1.286 56.115 54.840 -0.018 0.000 0.755 119 L CB -0.102 41.903 42.059 -0.089 0.000 0.904 119 L HN 0.266 nan 8.230 nan 0.000 0.435 120 L N -0.973 120.215 121.223 -0.059 0.000 2.109 120 L HA -0.143 4.198 4.340 0.002 0.000 0.207 120 L C 2.469 179.338 176.870 -0.002 0.000 1.086 120 L CA 1.399 56.216 54.840 -0.038 0.000 0.760 120 L CB -0.690 41.337 42.059 -0.053 0.000 0.910 120 L HN 0.210 nan 8.230 nan 0.000 0.437 121 T N -0.971 113.577 114.554 -0.009 0.000 2.788 121 T HA -0.163 4.189 4.350 0.002 0.000 0.268 121 T C 1.860 176.556 174.700 -0.008 0.000 1.044 121 T CA 1.883 63.975 62.100 -0.013 0.000 1.139 121 T CB -0.136 68.723 68.868 -0.015 0.000 0.867 121 T HN 0.358 nan 8.240 nan 0.000 0.454 122 T N 1.640 116.201 114.554 0.012 0.000 2.639 122 T HA -0.119 4.232 4.350 0.002 0.000 0.261 122 T C 2.455 177.180 174.700 0.041 0.000 1.053 122 T CA 1.562 63.677 62.100 0.025 0.000 1.158 122 T CB -0.741 68.153 68.868 0.043 0.000 0.863 122 T HN 0.730 nan 8.240 nan 0.000 0.413 123 C N 1.942 121.299 119.300 0.096 0.000 2.448 123 C HA 0.191 4.653 4.460 0.002 0.000 0.280 123 C C 2.339 177.371 174.990 0.070 0.000 1.398 123 C CA -0.036 59.064 59.018 0.137 0.000 1.774 123 C CB -1.035 26.902 27.740 0.328 0.000 1.888 123 C HN 0.229 nan 8.230 nan 0.000 0.519 124 R N 0.516 121.034 120.500 0.030 0.000 2.300 124 R HA 0.187 4.529 4.340 0.002 0.000 0.199 124 R C 0.846 177.096 176.300 -0.083 0.000 0.920 124 R CA 0.066 56.151 56.100 -0.026 0.000 1.046 124 R CB -0.681 29.611 30.300 -0.013 0.000 0.984 124 R HN 0.679 nan 8.270 nan 0.000 0.493 125 R N -0.187 120.271 120.500 -0.070 0.000 3.644 125 R HA -0.149 4.193 4.340 0.002 0.000 0.308 125 R C 0.631 176.852 176.300 -0.132 0.000 1.161 125 R CA 0.111 56.147 56.100 -0.106 0.000 0.819 125 R CB -2.049 28.158 30.300 -0.156 0.000 1.363 125 R HN 0.021 nan 8.270 nan 0.000 0.479 126 L N 0.587 121.749 121.223 -0.102 0.000 1.978 126 L HA -0.157 4.184 4.340 0.002 0.000 0.218 126 L C -0.493 176.315 176.870 -0.102 0.000 1.075 126 L CA 2.494 57.270 54.840 -0.106 0.000 0.767 126 L CB -1.165 40.853 42.059 -0.068 0.000 0.890 126 L HN 0.142 nan 8.230 nan 0.000 0.434 127 P HA -0.187 nan 4.420 nan 0.000 0.215 127 P C 1.471 178.728 177.300 -0.072 0.000 1.157 127 P CA 1.376 64.442 63.100 -0.057 0.000 0.874 127 P CB 0.015 31.693 31.700 -0.036 0.000 0.790 128 E N -0.691 119.454 120.200 -0.092 0.000 2.118 128 E HA -0.175 4.176 4.350 0.002 0.000 0.195 128 E C 2.072 178.578 176.600 -0.157 0.000 0.992 128 E CA 1.285 57.621 56.400 -0.107 0.000 0.804 128 E CB -0.528 29.093 29.700 -0.131 0.000 0.741 128 E HN 0.168 nan 8.360 nan 0.000 0.458 129 A N 0.934 123.623 122.820 -0.219 0.000 1.873 129 A HA -0.147 4.174 4.320 0.002 0.000 0.215 129 A C 2.165 179.623 177.584 -0.209 0.000 1.186 129 A CA 0.974 52.826 52.037 -0.308 0.000 0.616 129 A CB -0.556 18.229 19.000 -0.358 0.000 0.823 129 A HN 0.134 nan 8.150 nan 0.000 0.442 130 I N -0.323 120.163 120.570 -0.140 0.000 2.194 130 I HA -0.288 3.883 4.170 0.002 0.000 0.246 130 I C 2.554 178.650 176.117 -0.036 0.000 1.093 130 I CA 1.914 63.166 61.300 -0.080 0.000 1.355 130 I CB -0.214 37.755 38.000 -0.051 0.000 1.046 130 I HN 0.397 nan 8.210 nan 0.000 0.413 131 E N 0.966 121.149 120.200 -0.030 0.000 2.106 131 E HA -0.214 4.137 4.350 0.002 0.000 0.192 131 E C 2.005 178.632 176.600 0.045 0.000 0.984 131 E CA 1.272 57.677 56.400 0.009 0.000 0.806 131 E CB -0.096 29.606 29.700 0.004 0.000 0.750 131 E HN 0.270 nan 8.360 nan 0.000 0.458 132 E N -0.153 120.072 120.200 0.041 0.000 2.204 132 E HA -0.102 4.249 4.350 0.002 0.000 0.195 132 E C 2.062 178.793 176.600 0.218 0.000 0.990 132 E CA 0.825 57.316 56.400 0.151 0.000 0.821 132 E CB -0.066 29.751 29.700 0.195 0.000 0.750 132 E HN 0.219 nan 8.360 nan 0.000 0.477 133 V N 0.846 120.844 119.914 0.140 0.000 2.407 133 V HA -0.186 3.936 4.120 0.002 0.000 0.245 133 V C 2.079 178.295 176.094 0.203 0.000 1.041 133 V CA 1.554 63.993 62.300 0.232 0.000 1.040 133 V CB -0.233 31.660 31.823 0.117 0.000 0.671 133 V HN 0.174 nan 8.190 nan 0.000 0.455 134 K N 1.540 122.014 120.400 0.123 0.000 2.217 134 K HA -0.080 4.242 4.320 0.002 0.000 0.202 134 K C 1.466 178.123 176.600 0.096 0.000 1.051 134 K CA 1.390 57.737 56.287 0.099 0.000 0.952 134 K CB -0.202 32.337 32.500 0.065 0.000 0.736 134 K HN 0.645 nan 8.250 nan 0.000 0.453 135 N N -0.589 118.173 118.700 0.103 0.000 2.235 135 N HA 0.064 4.806 4.740 0.002 0.000 0.209 135 N C 0.749 176.320 175.510 0.101 0.000 1.122 135 N CA 0.543 53.647 53.050 0.089 0.000 0.845 135 N CB 0.821 39.355 38.487 0.078 0.000 1.004 135 N HN 0.158 nan 8.380 nan 0.000 0.499 136 G N -1.185 107.694 108.800 0.133 0.000 2.159 136 G HA2 -0.258 3.703 3.960 0.002 0.000 0.256 136 G HA3 -0.258 3.703 3.960 0.002 0.000 0.256 136 G C 0.986 175.969 174.900 0.139 0.000 0.977 136 G CA 0.192 45.366 45.100 0.124 0.000 0.652 136 G HN 0.673 nan 8.290 nan 0.000 0.531 137 G N -0.784 108.128 108.800 0.187 0.000 2.509 137 G HA2 0.071 4.033 3.960 0.002 0.000 0.218 137 G HA3 0.071 4.033 3.960 0.002 0.000 0.218 137 G C 0.676 175.706 174.900 0.217 0.000 1.124 137 G CA 0.828 46.044 45.100 0.194 0.000 0.776 137 G HN 0.584 nan 8.290 nan 0.000 0.547 138 W N 2.733 124.084 121.300 0.085 0.000 2.335 138 W HA 0.486 5.147 4.660 0.002 0.000 0.306 138 W C 1.045 177.522 176.519 -0.070 0.000 1.216 138 W CA -0.500 56.869 57.345 0.041 0.000 1.237 138 W CB 1.095 30.689 29.460 0.225 0.000 1.243 138 W HN -0.001 nan 8.180 nan 0.000 0.493 139 T N 0.753 115.255 114.554 -0.086 0.000 2.954 139 T HA 0.347 4.698 4.350 0.002 0.000 0.252 139 T C 0.439 174.986 174.700 -0.256 0.000 0.983 139 T CA 0.422 62.394 62.100 -0.213 0.000 0.941 139 T CB 0.357 69.123 68.868 -0.171 0.000 1.141 139 T HN 0.299 nan 8.240 nan 0.000 0.500 140 S N -1.177 114.433 115.700 -0.151 0.000 2.669 140 S HA 0.442 4.913 4.470 0.002 0.000 0.266 140 S C -2.439 172.376 174.600 0.358 0.000 1.149 140 S CA -1.077 57.131 58.200 0.014 0.000 0.842 140 S CB 0.214 63.420 63.200 0.009 0.000 1.160 140 S HN 0.452 nan 8.310 nan 0.000 0.487 141 W N 2.603 124.040 121.300 0.227 0.000 2.266 141 W HA 0.600 5.261 4.660 0.001 0.000 0.317 141 W C -0.480 176.149 176.519 0.184 0.000 1.310 141 W CA 0.164 57.686 57.345 0.295 0.000 1.207 141 W CB 0.406 29.997 29.460 0.218 0.000 1.199 141 W HN 0.505 nan 8.180 nan 0.000 0.544 142 K N 7.727 127.899 120.400 -0.380 0.000 2.471 142 K HA 0.187 4.509 4.320 0.002 0.000 0.252 142 K C -1.710 174.482 176.600 -0.681 0.000 0.938 142 K CA -1.579 54.494 56.287 -0.358 0.000 0.796 142 K CB 2.431 34.805 32.500 -0.211 0.000 1.161 142 K HN 0.237 nan 8.250 nan 0.000 0.425 143 P HA -0.138 nan 4.420 nan 0.000 0.219 143 P C 0.466 177.650 177.300 -0.193 0.000 1.146 143 P CA 1.218 64.085 63.100 -0.390 0.000 0.808 143 P CB 0.248 31.928 31.700 -0.034 0.000 0.779 144 L N -3.861 117.303 121.223 -0.099 0.000 2.910 144 L HA 0.383 4.724 4.340 0.002 0.000 0.252 144 L C 0.343 177.236 176.870 0.039 0.000 1.195 144 L CA -0.666 54.155 54.840 -0.032 0.000 1.003 144 L CB -0.297 41.757 42.059 -0.009 0.000 1.328 144 L HN -0.073 nan 8.230 nan 0.000 0.540 145 W N 1.322 122.490 121.300 -0.220 0.000 2.478 145 W HA 0.530 5.191 4.660 0.001 0.000 0.318 145 W C 0.485 176.886 176.519 -0.196 0.000 1.062 145 W CA -1.218 56.016 57.345 -0.186 0.000 1.210 145 W CB 1.003 30.349 29.460 -0.189 0.000 1.325 145 W HN 0.000 nan 8.180 nan 0.000 0.496 146 L N 4.753 125.689 121.223 -0.477 0.000 4.232 146 L HA -0.309 4.033 4.340 0.002 0.000 0.415 146 L C 0.068 176.730 176.870 -0.346 0.000 1.168 146 L CA -0.030 54.476 54.840 -0.557 0.000 0.966 146 L CB -2.268 39.243 42.059 -0.915 0.000 2.052 146 L HN 0.420 nan 8.230 nan 0.000 0.887 147 C N 0.770 119.914 119.300 -0.261 0.000 2.576 147 C HA 0.572 5.033 4.460 0.002 0.000 0.401 147 C C 1.473 176.271 174.990 -0.320 0.000 1.314 147 C CA 0.184 59.054 59.018 -0.247 0.000 1.855 147 C CB -0.052 27.560 27.740 -0.214 0.000 2.537 147 C HN 0.572 nan 8.230 nan 0.000 0.578 148 G N 1.412 110.033 108.800 -0.300 0.000 3.107 148 G HA2 0.698 4.659 3.960 0.002 0.000 0.232 148 G HA3 0.698 4.659 3.960 0.002 0.000 0.232 148 G C -1.733 172.928 174.900 -0.399 0.000 1.339 148 G CA -0.318 44.585 45.100 -0.327 0.000 1.033 148 G HN 0.626 nan 8.290 nan 0.000 0.567 149 Y N -1.135 119.169 120.300 0.006 0.000 2.409 149 Y HA 0.634 5.186 4.550 0.002 0.000 0.343 149 Y C 0.772 176.766 175.900 0.156 0.000 0.973 149 Y CA -0.275 57.846 58.100 0.035 0.000 1.064 149 Y CB 2.348 40.780 38.460 -0.046 0.000 1.207 149 Y HN 0.768 nan 8.280 nan 0.000 0.452 150 G N 1.024 110.028 108.800 0.339 0.000 3.107 150 G HA2 0.475 4.436 3.960 0.002 0.000 0.232 150 G HA3 0.475 4.436 3.960 0.002 0.000 0.232 150 G C -0.114 174.985 174.900 0.332 0.000 1.339 150 G CA -0.859 44.430 45.100 0.315 0.000 1.033 150 G HN 0.648 nan 8.290 nan 0.000 0.567 151 L N 0.128 121.424 121.223 0.121 0.000 2.585 151 L HA 0.182 4.523 4.340 0.002 0.000 0.226 151 L C 0.934 177.841 176.870 0.062 0.000 1.113 151 L CA 0.252 55.083 54.840 -0.015 0.000 0.876 151 L CB 0.136 42.075 42.059 -0.200 0.000 1.072 151 L HN 0.302 nan 8.230 nan 0.000 0.468 152 T N 1.188 115.804 114.554 0.103 0.000 2.853 152 T HA 0.021 4.373 4.350 0.002 0.000 0.298 152 T C 0.637 175.376 174.700 0.065 0.000 0.978 152 T CA -0.050 62.099 62.100 0.081 0.000 1.152 152 T CB 0.673 69.590 68.868 0.081 0.000 0.914 152 T HN 0.307 nan 8.240 nan 0.000 0.539 153 Q N 0.132 119.955 119.800 0.037 0.000 2.450 153 Q HA -0.217 4.125 4.340 0.002 0.000 0.255 153 Q C 0.513 176.524 176.000 0.019 0.000 1.003 153 Q CA 0.724 56.540 55.803 0.021 0.000 1.097 153 Q CB -1.911 26.845 28.738 0.029 0.000 1.544 153 Q HN 0.879 nan 8.270 nan 0.000 0.531 154 S N -0.912 114.805 115.700 0.028 0.000 2.614 154 S HA 0.469 4.940 4.470 0.002 0.000 0.265 154 S C 0.272 174.855 174.600 -0.028 0.000 1.303 154 S CA -0.435 57.800 58.200 0.059 0.000 1.000 154 S CB 1.837 65.147 63.200 0.184 0.000 0.935 154 S HN 0.132 nan 8.310 nan 0.000 0.551 155 T N 1.797 116.353 114.554 0.004 0.000 2.771 155 T HA 0.524 4.876 4.350 0.002 0.000 0.281 155 T C -0.736 173.970 174.700 0.009 0.000 0.982 155 T CA -0.535 61.537 62.100 -0.047 0.000 0.978 155 T CB 0.979 69.836 68.868 -0.019 0.000 0.930 155 T HN 0.547 nan 8.240 nan 0.000 0.447 156 V N 3.044 122.899 119.914 -0.099 0.000 2.384 156 V HA 0.697 4.818 4.120 0.002 0.000 0.287 156 V C 0.675 176.852 176.094 0.138 0.000 1.020 156 V CA -0.814 61.505 62.300 0.032 0.000 0.850 156 V CB 1.693 33.491 31.823 -0.043 0.000 0.987 156 V HN 1.002 nan 8.190 nan 0.000 0.436 157 G N 4.931 113.830 108.800 0.166 0.000 2.370 157 G HA2 0.715 4.676 3.960 0.002 0.000 0.317 157 G HA3 0.715 4.676 3.960 0.002 0.000 0.317 157 G C -0.875 174.136 174.900 0.185 0.000 1.162 157 G CA -0.399 44.809 45.100 0.180 0.000 0.922 157 G HN 0.620 nan 8.290 nan 0.000 0.454 158 I N 2.886 123.573 120.570 0.196 0.000 2.389 158 I HA 0.302 4.473 4.170 0.002 0.000 0.288 158 I C -0.190 176.025 176.117 0.163 0.000 0.999 158 I CA -0.649 60.739 61.300 0.145 0.000 1.129 158 I CB 2.048 40.107 38.000 0.097 0.000 1.288 158 I HN 0.254 nan 8.210 nan 0.000 0.444 159 I N 6.299 126.937 120.570 0.113 0.000 2.301 159 I HA 0.380 4.551 4.170 0.002 0.000 0.292 159 I C 0.633 176.800 176.117 0.084 0.000 1.046 159 I CA -0.161 61.198 61.300 0.098 0.000 1.282 159 I CB 0.717 38.741 38.000 0.041 0.000 1.409 159 I HN 0.858 nan 8.210 nan 0.000 0.484 160 G N 5.880 114.759 108.800 0.132 0.000 2.929 160 G HA2 -0.185 3.776 3.960 0.002 0.000 0.335 160 G HA3 -0.185 3.776 3.960 0.002 0.000 0.335 160 G C -0.818 174.127 174.900 0.075 0.000 1.054 160 G CA -0.887 44.276 45.100 0.106 0.000 1.067 160 G HN 0.525 nan 8.290 nan 0.000 0.472 161 L N 3.313 124.584 121.223 0.080 0.000 2.865 161 L HA 0.619 4.960 4.340 0.002 0.000 0.233 161 L C 1.259 178.105 176.870 -0.040 0.000 1.320 161 L CA 0.613 55.427 54.840 -0.044 0.000 1.225 161 L CB -0.133 41.769 42.059 -0.262 0.000 1.542 161 L HN 0.754 nan 8.230 nan 0.000 0.432 162 G N -0.417 108.379 108.800 -0.006 0.000 2.574 162 G HA2 0.196 4.158 3.960 0.002 0.000 0.248 162 G HA3 0.196 4.158 3.960 0.002 0.000 0.248 162 G C 0.838 175.734 174.900 -0.006 0.000 1.422 162 G CA -0.425 44.676 45.100 0.002 0.000 1.051 162 G HN 0.218 nan 8.290 nan 0.000 0.560 163 R N -0.862 119.640 120.500 0.003 0.000 2.081 163 R HA -0.023 4.318 4.340 0.002 0.000 0.235 163 R C 2.480 178.773 176.300 -0.011 0.000 1.131 163 R CA 0.938 57.039 56.100 0.000 0.000 0.960 163 R CB -0.801 29.500 30.300 0.001 0.000 0.856 163 R HN 0.562 nan 8.270 nan 0.000 0.436 164 I N -0.322 120.240 120.570 -0.013 0.000 2.202 164 I HA -0.154 4.018 4.170 0.002 0.000 0.242 164 I C 2.504 178.589 176.117 -0.053 0.000 1.091 164 I CA 1.512 62.797 61.300 -0.025 0.000 1.368 164 I CB -0.963 37.028 38.000 -0.014 0.000 1.058 164 I HN 0.229 nan 8.210 nan 0.000 0.410 165 G N 0.333 109.098 108.800 -0.057 0.000 2.446 165 G HA2 -0.282 3.680 3.960 0.002 0.000 0.217 165 G HA3 -0.282 3.680 3.960 0.002 0.000 0.217 165 G C 1.576 176.359 174.900 -0.195 0.000 1.168 165 G CA 0.588 45.627 45.100 -0.102 0.000 0.771 165 G HN 0.397 nan 8.290 nan 0.000 0.551 166 Q N 0.130 119.851 119.800 -0.132 0.000 2.096 166 Q HA -0.037 4.304 4.340 0.002 0.000 0.204 166 Q C 2.933 178.841 176.000 -0.154 0.000 0.982 166 Q CA 1.548 57.289 55.803 -0.102 0.000 0.850 166 Q CB -0.278 28.529 28.738 0.116 0.000 0.901 166 Q HN 0.499 nan 8.270 nan 0.000 0.422 167 A N 0.154 122.922 122.820 -0.086 0.000 2.014 167 A HA -0.101 4.220 4.320 0.002 0.000 0.218 167 A C 1.928 179.440 177.584 -0.120 0.000 1.163 167 A CA 0.831 52.830 52.037 -0.062 0.000 0.652 167 A CB -0.373 18.608 19.000 -0.031 0.000 0.808 167 A HN 0.312 nan 8.150 nan 0.000 0.449 168 I N -0.617 119.848 120.570 -0.175 0.000 2.333 168 I HA -0.180 3.991 4.170 0.002 0.000 0.246 168 I C 2.951 178.903 176.117 -0.276 0.000 1.106 168 I CA 0.894 62.086 61.300 -0.180 0.000 1.411 168 I CB -0.329 37.582 38.000 -0.149 0.000 1.082 168 I HN 0.339 nan 8.210 nan 0.000 0.420 169 A N 0.879 123.368 122.820 -0.552 0.000 1.902 169 A HA -0.248 4.074 4.320 0.002 0.000 0.217 169 A C 2.411 179.561 177.584 -0.723 0.000 1.181 169 A CA 1.701 53.152 52.037 -0.976 0.000 0.623 169 A CB -0.666 17.124 19.000 -2.016 0.000 0.818 169 A HN 0.305 nan 8.150 nan 0.000 0.443 170 R N -0.478 119.701 120.500 -0.535 0.000 2.094 170 R HA -0.186 4.155 4.340 0.002 0.000 0.239 170 R C 2.400 178.725 176.300 0.041 0.000 1.137 170 R CA 2.014 58.105 56.100 -0.014 0.000 0.943 170 R CB -0.251 30.122 30.300 0.121 0.000 0.850 170 R HN 0.517 nan 8.270 nan 0.000 0.433 171 R N -0.170 120.335 120.500 0.009 0.000 2.120 171 R HA -0.081 4.260 4.340 0.002 0.000 0.234 171 R C 2.186 178.618 176.300 0.219 0.000 1.123 171 R CA 1.338 57.499 56.100 0.101 0.000 0.975 171 R CB -0.125 30.202 30.300 0.044 0.000 0.866 171 R HN 0.292 nan 8.270 nan 0.000 0.446 172 L N 0.022 121.309 121.223 0.108 0.000 2.307 172 L HA 0.027 4.368 4.340 0.002 0.000 0.211 172 L C 2.351 179.440 176.870 0.365 0.000 1.099 172 L CA 0.488 55.392 54.840 0.106 0.000 0.816 172 L CB -0.227 41.798 42.059 -0.057 0.000 0.952 172 L HN 0.091 nan 8.230 nan 0.000 0.455 173 K N 1.388 122.024 120.400 0.393 0.000 2.059 173 K HA -0.180 4.141 4.320 0.002 0.000 0.212 173 K C -0.623 176.147 176.600 0.284 0.000 1.050 173 K CA 1.800 58.337 56.287 0.417 0.000 0.927 173 K CB -0.817 31.915 32.500 0.386 0.000 0.714 173 K HN 0.184 nan 8.250 nan 0.000 0.447 174 P HA -0.100 nan 4.420 nan 0.000 0.230 174 P C 0.282 177.596 177.300 0.023 0.000 1.158 174 P CA 0.814 63.968 63.100 0.091 0.000 0.769 174 P CB -0.092 31.602 31.700 -0.009 0.000 0.807 175 F N 0.371 120.327 119.950 0.008 0.000 2.816 175 F HA 0.313 4.841 4.527 0.002 0.000 0.302 175 F C 1.827 177.615 175.800 -0.020 0.000 1.178 175 F CA 0.781 58.771 58.000 -0.017 0.000 1.421 175 F CB -1.043 37.924 39.000 -0.054 0.000 1.114 175 F HN 0.070 nan 8.300 nan 0.000 0.573 176 G N -0.088 108.800 108.800 0.147 0.000 2.131 176 G HA2 -0.239 3.723 3.960 0.002 0.000 0.223 176 G HA3 -0.239 3.723 3.960 0.002 0.000 0.223 176 G C 0.045 174.964 174.900 0.032 0.000 0.990 176 G CA -0.131 45.016 45.100 0.078 0.000 0.671 176 G HN 0.123 nan 8.290 nan 0.000 0.521 177 V N 0.639 120.550 119.914 -0.004 0.000 2.557 177 V HA 0.093 4.214 4.120 0.002 0.000 0.301 177 V C 1.661 177.662 176.094 -0.154 0.000 1.026 177 V CA 1.540 63.736 62.300 -0.173 0.000 1.137 177 V CB 1.408 32.962 31.823 -0.447 0.000 0.917 177 V HN 0.575 nan 8.190 nan 0.000 0.484 178 Q N 3.736 123.451 119.800 -0.141 0.000 2.134 178 Q HA 0.097 4.438 4.340 0.002 0.000 0.195 178 Q C 0.621 176.566 176.000 -0.092 0.000 0.958 178 Q CA 0.907 56.667 55.803 -0.072 0.000 0.840 178 Q CB 0.377 29.094 28.738 -0.035 0.000 0.918 178 Q HN 0.802 nan 8.270 nan 0.000 0.467 179 R N -0.775 119.618 120.500 -0.178 0.000 2.673 179 R HA 0.413 4.754 4.340 0.002 0.000 0.281 179 R C -1.482 174.655 176.300 -0.272 0.000 0.991 179 R CA -0.621 55.407 56.100 -0.121 0.000 0.896 179 R CB 0.892 31.192 30.300 0.001 0.000 1.201 179 R HN -0.124 nan 8.270 nan 0.000 0.457 180 F N 1.894 121.909 119.950 0.107 0.000 2.443 180 F HA 0.558 5.087 4.527 0.002 0.000 0.335 180 F C 0.084 175.980 175.800 0.160 0.000 1.104 180 F CA -0.742 57.326 58.000 0.114 0.000 1.013 180 F CB 1.663 40.732 39.000 0.116 0.000 1.136 180 F HN 0.208 nan 8.300 nan 0.000 0.470 181 L N 3.346 124.777 121.223 0.347 0.000 2.333 181 L HA 0.650 4.991 4.340 0.002 0.000 0.263 181 L C -1.336 175.744 176.870 0.350 0.000 1.014 181 L CA -1.276 53.726 54.840 0.269 0.000 0.820 181 L CB 2.325 44.453 42.059 0.115 0.000 1.352 181 L HN 0.643 nan 8.230 nan 0.000 0.421 182 Y N -1.266 119.109 120.300 0.124 0.000 2.609 182 Y HA 0.800 5.351 4.550 0.002 0.000 0.336 182 Y C -0.835 175.099 175.900 0.057 0.000 1.129 182 Y CA -0.937 57.235 58.100 0.120 0.000 1.040 182 Y CB 1.901 40.462 38.460 0.168 0.000 1.310 182 Y HN 0.490 nan 8.280 nan 0.000 0.460 183 T N 0.415 115.031 114.554 0.103 0.000 2.887 183 T HA 0.906 5.257 4.350 0.002 0.000 0.292 183 T C -0.398 174.468 174.700 0.275 0.000 1.087 183 T CA 0.012 62.077 62.100 -0.059 0.000 1.009 183 T CB 1.496 70.269 68.868 -0.160 0.000 1.203 183 T HN 1.757 nan 8.240 nan 0.000 0.518 184 G N 0.990 109.992 108.800 0.337 0.000 2.335 184 G HA2 0.268 4.229 3.960 0.002 0.000 0.291 184 G HA3 0.268 4.229 3.960 0.002 0.000 0.291 184 G C -0.346 174.747 174.900 0.322 0.000 1.261 184 G CA -0.590 44.709 45.100 0.331 0.000 0.871 184 G HN 0.624 nan 8.290 nan 0.000 0.491 185 R N -0.406 120.219 120.500 0.208 0.000 2.276 185 R HA 0.349 4.690 4.340 0.002 0.000 0.196 185 R C 0.681 177.036 176.300 0.092 0.000 0.961 185 R CA 0.768 56.954 56.100 0.142 0.000 1.024 185 R CB 0.384 30.731 30.300 0.078 0.000 0.940 185 R HN 0.502 nan 8.270 nan 0.000 0.480 186 Q N -0.097 119.704 119.800 0.001 0.000 2.468 186 Q HA 0.244 4.585 4.340 0.002 0.000 0.263 186 Q C -2.812 172.915 176.000 -0.454 0.000 0.979 186 Q CA -1.939 53.728 55.803 -0.227 0.000 0.932 186 Q CB 2.068 30.756 28.738 -0.084 0.000 1.462 186 Q HN -0.152 nan 8.270 nan 0.000 0.403 187 P HA 0.244 nan 4.420 nan 0.000 0.275 187 P C -1.153 176.096 177.300 -0.085 0.000 1.228 187 P CA -0.191 62.588 63.100 -0.534 0.000 0.786 187 P CB 0.528 31.935 31.700 -0.489 0.000 0.927 188 R N 2.995 123.564 120.500 0.114 0.000 2.724 188 R HA 0.243 4.584 4.340 0.002 0.000 0.284 188 R C -1.796 174.513 176.300 0.015 0.000 1.481 188 R CA -1.322 54.790 56.100 0.020 0.000 1.652 188 R CB 0.413 30.696 30.300 -0.028 0.000 1.175 188 R HN 0.358 nan 8.270 nan 0.000 0.613 189 P HA -0.256 nan 4.420 nan 0.000 0.217 189 P C 0.679 177.971 177.300 -0.014 0.000 1.162 189 P CA 1.498 64.617 63.100 0.032 0.000 0.901 189 P CB 0.395 32.103 31.700 0.015 0.000 0.793 190 E N -1.071 119.108 120.200 -0.036 0.000 2.152 190 E HA -0.163 4.189 4.350 0.002 0.000 0.192 190 E C 1.857 178.395 176.600 -0.103 0.000 0.983 190 E CA 0.911 57.274 56.400 -0.062 0.000 0.818 190 E CB -0.221 29.448 29.700 -0.052 0.000 0.758 190 E HN 0.321 nan 8.360 nan 0.000 0.467 191 E N -0.264 119.877 120.200 -0.098 0.000 2.299 191 E HA -0.011 4.340 4.350 0.002 0.000 0.193 191 E C 1.590 178.087 176.600 -0.171 0.000 0.998 191 E CA 0.771 57.096 56.400 -0.125 0.000 0.851 191 E CB 0.193 29.848 29.700 -0.076 0.000 0.795 191 E HN 0.227 nan 8.360 nan 0.000 0.492 192 A N 0.709 123.446 122.820 -0.139 0.000 2.072 192 A HA 0.192 4.514 4.320 0.002 0.000 0.216 192 A C 2.264 179.783 177.584 -0.108 0.000 1.156 192 A CA 0.931 52.918 52.037 -0.083 0.000 0.701 192 A CB -0.346 18.624 19.000 -0.050 0.000 0.816 192 A HN 0.262 nan 8.150 nan 0.000 0.458 193 A N 0.271 123.005 122.820 -0.143 0.000 1.917 193 A HA -0.264 4.057 4.320 0.002 0.000 0.219 193 A C 1.955 179.394 177.584 -0.242 0.000 1.182 193 A CA 1.890 53.850 52.037 -0.130 0.000 0.633 193 A CB -0.599 18.337 19.000 -0.107 0.000 0.819 193 A HN 0.646 nan 8.150 nan 0.000 0.448 194 E N -1.386 118.506 120.200 -0.513 0.000 2.219 194 E HA -0.200 4.151 4.350 0.002 0.000 0.198 194 E C 0.721 176.924 176.600 -0.662 0.000 0.998 194 E CA 1.441 57.417 56.400 -0.707 0.000 0.818 194 E CB -0.104 28.933 29.700 -1.105 0.000 0.741 194 E HN 0.730 nan 8.360 nan 0.000 0.477 195 F N -0.696 119.218 119.950 -0.060 0.000 2.706 195 F HA 0.294 4.822 4.527 0.002 0.000 0.313 195 F C 0.376 176.248 175.800 0.120 0.000 1.096 195 F CA -0.248 57.728 58.000 -0.040 0.000 1.219 195 F CB 0.203 38.985 39.000 -0.363 0.000 1.051 195 F HN -0.158 nan 8.300 nan 0.000 0.568 196 Q N 0.088 119.996 119.800 0.180 0.000 2.481 196 Q HA -0.204 4.138 4.340 0.002 0.000 0.272 196 Q C 0.398 176.578 176.000 0.299 0.000 1.157 196 Q CA 0.322 56.247 55.803 0.202 0.000 0.935 196 Q CB -1.898 26.951 28.738 0.185 0.000 1.338 196 Q HN 0.457 nan 8.270 nan 0.000 0.494 197 A N 1.211 124.247 122.820 0.359 0.000 2.462 197 A HA 0.281 4.603 4.320 0.002 0.000 0.243 197 A C 0.257 178.143 177.584 0.504 0.000 1.076 197 A CA 0.249 52.563 52.037 0.463 0.000 0.773 197 A CB 0.480 19.735 19.000 0.425 0.000 1.010 197 A HN 0.339 nan 8.150 nan 0.000 0.493 198 E N 1.869 122.337 120.200 0.446 0.000 2.187 198 E HA 0.425 4.776 4.350 0.002 0.000 0.268 198 E C -1.519 175.104 176.600 0.039 0.000 0.896 198 E CA -0.615 55.945 56.400 0.268 0.000 0.766 198 E CB 0.866 30.663 29.700 0.161 0.000 1.142 198 E HN 0.512 nan 8.360 nan 0.000 0.408 199 F N 6.025 125.796 119.950 -0.298 0.000 2.472 199 F HA 0.288 4.816 4.527 0.002 0.000 0.364 199 F C -0.563 175.044 175.800 -0.322 0.000 1.090 199 F CA -0.149 57.427 58.000 -0.707 0.000 1.188 199 F CB 0.513 39.212 39.000 -0.503 0.000 1.105 199 F HN 0.239 nan 8.300 nan 0.000 0.536 200 V N 2.539 121.880 119.914 -0.956 0.000 3.130 200 V HA 0.717 4.839 4.120 0.002 0.000 0.310 200 V C -0.278 175.370 176.094 -0.744 0.000 1.158 200 V CA -0.581 61.327 62.300 -0.652 0.000 1.029 200 V CB 1.036 32.689 31.823 -0.285 0.000 1.057 200 V HN 0.896 nan 8.190 nan 0.000 0.436 201 S N 0.668 116.116 115.700 -0.419 0.000 2.600 201 S HA 0.200 4.672 4.470 0.002 0.000 0.265 201 S C 1.098 175.604 174.600 -0.156 0.000 1.325 201 S CA 0.504 58.544 58.200 -0.265 0.000 1.002 201 S CB 0.803 63.917 63.200 -0.144 0.000 0.921 201 S HN 1.065 nan 8.310 nan 0.000 0.554 202 T N 2.620 117.130 114.554 -0.072 0.000 2.652 202 T HA -0.033 4.319 4.350 0.002 0.000 0.267 202 T C -0.898 173.852 174.700 0.084 0.000 1.039 202 T CA 1.693 63.823 62.100 0.049 0.000 1.153 202 T CB -1.877 67.030 68.868 0.064 0.000 0.863 202 T HN 0.566 nan 8.240 nan 0.000 0.428 203 P HA -0.111 nan 4.420 nan 0.000 0.216 203 P C 1.630 178.900 177.300 -0.051 0.000 1.157 203 P CA 1.114 64.203 63.100 -0.018 0.000 0.880 203 P CB -0.077 31.605 31.700 -0.030 0.000 0.791 204 E N -0.917 119.247 120.200 -0.059 0.000 2.153 204 E HA -0.152 4.199 4.350 0.002 0.000 0.194 204 E C 2.016 178.580 176.600 -0.059 0.000 0.988 204 E CA 0.719 57.079 56.400 -0.068 0.000 0.811 204 E CB -0.826 28.826 29.700 -0.080 0.000 0.746 204 E HN 0.203 nan 8.360 nan 0.000 0.466 205 L N 0.746 121.945 121.223 -0.039 0.000 2.017 205 L HA -0.164 4.178 4.340 0.002 0.000 0.208 205 L C 2.291 179.149 176.870 -0.020 0.000 1.073 205 L CA 1.921 56.764 54.840 0.005 0.000 0.745 205 L CB -0.454 41.651 42.059 0.076 0.000 0.894 205 L HN 0.043 nan 8.230 nan 0.000 0.432 206 A N -0.521 122.245 122.820 -0.091 0.000 1.865 206 A HA -0.193 4.128 4.320 0.002 0.000 0.217 206 A C 2.458 179.917 177.584 -0.208 0.000 1.191 206 A CA 1.987 53.837 52.037 -0.310 0.000 0.623 206 A CB -1.319 17.340 19.000 -0.569 0.000 0.826 206 A HN 0.552 nan 8.150 nan 0.000 0.444 207 A N -1.081 121.649 122.820 -0.150 0.000 1.917 207 A HA -0.259 4.063 4.320 0.002 0.000 0.219 207 A C 2.111 179.640 177.584 -0.091 0.000 1.182 207 A CA 1.979 53.947 52.037 -0.114 0.000 0.633 207 A CB -0.521 18.427 19.000 -0.087 0.000 0.819 207 A HN 0.668 nan 8.150 nan 0.000 0.448 208 Q N -0.712 119.046 119.800 -0.070 0.000 2.402 208 Q HA 0.159 4.501 4.340 0.002 0.000 0.206 208 Q C 0.137 176.113 176.000 -0.041 0.000 0.919 208 Q CA 0.081 55.855 55.803 -0.049 0.000 0.923 208 Q CB 0.361 29.081 28.738 -0.031 0.000 1.048 208 Q HN 0.510 nan 8.270 nan 0.000 0.515 209 S N 0.875 116.553 115.700 -0.038 0.000 2.585 209 S HA 0.094 4.566 4.470 0.002 0.000 0.277 209 S C 0.053 174.623 174.600 -0.050 0.000 1.241 209 S CA -0.583 57.614 58.200 -0.005 0.000 1.041 209 S CB 0.993 64.221 63.200 0.047 0.000 0.987 209 S HN 0.167 nan 8.310 nan 0.000 0.512 210 D N 0.581 120.964 120.400 -0.027 0.000 2.327 210 D HA 0.161 4.802 4.640 0.002 0.000 0.205 210 D C -0.465 175.604 176.300 -0.386 0.000 0.989 210 D CA 0.960 54.849 54.000 -0.185 0.000 0.873 210 D CB 0.256 41.004 40.800 -0.087 0.000 0.955 210 D HN 0.346 nan 8.370 nan 0.000 0.515 211 F N 0.447 120.381 119.950 -0.026 0.000 2.578 211 F HA 0.419 4.947 4.527 0.002 0.000 0.311 211 F C -0.222 175.601 175.800 0.037 0.000 1.094 211 F CA -0.939 57.061 58.000 -0.000 0.000 0.923 211 F CB 2.231 41.213 39.000 -0.030 0.000 1.230 211 F HN -0.342 nan 8.300 nan 0.000 0.450 212 I N 3.891 124.605 120.570 0.239 0.000 2.436 212 I HA 0.473 4.644 4.170 0.002 0.000 0.289 212 I C -1.073 175.088 176.117 0.074 0.000 1.010 212 I CA -0.803 60.627 61.300 0.216 0.000 1.098 212 I CB 1.840 40.076 38.000 0.393 0.000 1.266 212 I HN 0.221 nan 8.210 nan 0.000 0.434 213 V N 6.939 126.880 119.914 0.046 0.000 2.407 213 V HA 0.307 4.428 4.120 0.002 0.000 0.291 213 V C 0.073 176.137 176.094 -0.051 0.000 1.018 213 V CA -0.747 61.520 62.300 -0.054 0.000 0.842 213 V CB 2.159 33.962 31.823 -0.032 0.000 0.996 213 V HN 0.413 nan 8.190 nan 0.000 0.426 214 V N 4.449 124.284 119.914 -0.132 0.000 2.372 214 V HA 0.569 4.690 4.120 0.002 0.000 0.261 214 V C 0.794 176.852 176.094 -0.059 0.000 1.055 214 V CA 0.181 62.433 62.300 -0.081 0.000 0.930 214 V CB 0.994 32.749 31.823 -0.113 0.000 1.031 214 V HN 0.996 nan 8.190 nan 0.000 0.479 215 A N 4.549 127.355 122.820 -0.024 0.000 3.129 215 A HA 0.557 4.879 4.320 0.002 0.000 0.282 215 A C 0.179 177.767 177.584 0.007 0.000 0.948 215 A CA -0.303 51.725 52.037 -0.015 0.000 1.027 215 A CB 0.046 19.032 19.000 -0.023 0.000 1.123 215 A HN 0.904 nan 8.150 nan 0.000 0.485 216 C N -1.680 117.626 119.300 0.011 0.000 2.630 216 C HA 0.872 5.333 4.460 0.002 0.000 0.346 216 C C 0.652 175.656 174.990 0.024 0.000 1.245 216 C CA -0.681 58.352 59.018 0.024 0.000 1.804 216 C CB 0.979 28.734 27.740 0.025 0.000 2.279 216 C HN 0.409 nan 8.230 nan 0.000 0.498 217 S N 0.325 116.044 115.700 0.031 0.000 2.576 217 S HA 0.390 4.862 4.470 0.002 0.000 0.276 217 S C -0.244 174.368 174.600 0.021 0.000 1.339 217 S CA -0.253 57.966 58.200 0.032 0.000 1.039 217 S CB 0.482 63.702 63.200 0.033 0.000 0.902 217 S HN 0.734 nan 8.310 nan 0.000 0.516 218 L N 4.879 126.115 121.223 0.020 0.000 2.385 218 L HA 0.373 4.714 4.340 0.002 0.000 0.281 218 L C 0.304 177.179 176.870 0.008 0.000 1.106 218 L CA 0.574 55.421 54.840 0.011 0.000 0.856 218 L CB -0.317 41.748 42.059 0.011 0.000 1.186 218 L HN 0.780 nan 8.230 nan 0.000 0.453 219 T N 2.467 117.024 114.554 0.004 0.000 2.887 219 T HA 0.574 4.925 4.350 0.002 0.000 0.292 219 T C -2.083 172.616 174.700 -0.003 0.000 1.087 219 T CA -1.642 60.458 62.100 0.001 0.000 1.009 219 T CB 1.319 70.189 68.868 0.005 0.000 1.203 219 T HN 0.263 nan 8.240 nan 0.000 0.518 220 P HA -0.232 nan 4.420 nan 0.000 0.219 220 P C 1.624 178.920 177.300 -0.007 0.000 1.161 220 P CA 2.157 65.254 63.100 -0.005 0.000 0.909 220 P CB -0.517 31.182 31.700 -0.003 0.000 0.793 221 A N -1.027 121.791 122.820 -0.004 0.000 2.125 221 A HA -0.129 4.192 4.320 0.002 0.000 0.219 221 A C 1.981 179.555 177.584 -0.016 0.000 1.156 221 A CA 2.266 54.300 52.037 -0.005 0.000 0.671 221 A CB -1.439 17.564 19.000 0.005 0.000 0.794 221 A HN 0.441 nan 8.150 nan 0.000 0.459 222 T N -3.904 110.640 114.554 -0.017 0.000 2.971 222 T HA 0.198 4.549 4.350 0.002 0.000 0.252 222 T C 0.498 175.177 174.700 -0.036 0.000 1.022 222 T CA -0.143 61.939 62.100 -0.030 0.000 0.980 222 T CB -0.150 68.707 68.868 -0.019 0.000 1.044 222 T HN 0.392 nan 8.240 nan 0.000 0.501 223 E N 1.516 121.702 120.200 -0.024 0.000 2.498 223 E HA 0.309 4.660 4.350 0.002 0.000 0.252 223 E C 1.235 177.818 176.600 -0.028 0.000 1.025 223 E CA 0.868 57.257 56.400 -0.019 0.000 0.938 223 E CB -0.028 29.665 29.700 -0.012 0.000 0.947 223 E HN 0.664 nan 8.360 nan 0.000 0.478 224 G N 4.261 113.045 108.800 -0.027 0.000 2.189 224 G HA2 -0.316 3.646 3.960 0.002 0.000 0.267 224 G HA3 -0.316 3.646 3.960 0.002 0.000 0.267 224 G C 0.798 175.649 174.900 -0.082 0.000 0.975 224 G CA 0.375 45.456 45.100 -0.033 0.000 0.644 224 G HN 0.584 nan 8.290 nan 0.000 0.537 225 L N 0.547 121.704 121.223 -0.110 0.000 2.021 225 L HA -0.110 4.231 4.340 0.002 0.000 0.215 225 L C 1.566 178.230 176.870 -0.344 0.000 1.074 225 L CA 2.645 57.373 54.840 -0.187 0.000 0.760 225 L CB -1.129 40.824 42.059 -0.177 0.000 0.889 225 L HN 0.479 nan 8.230 nan 0.000 0.433 226 C N 3.045 122.114 119.300 -0.384 0.000 2.365 226 C HA 0.210 4.671 4.460 0.002 0.000 0.412 226 C C 0.682 175.392 174.990 -0.466 0.000 1.023 226 C CA -1.047 57.607 59.018 -0.605 0.000 1.287 226 C CB -2.242 25.254 27.740 -0.407 0.000 1.675 226 C HN 0.615 nan 8.230 nan 0.000 0.520 227 N N 1.662 120.113 118.700 -0.415 0.000 2.813 227 N HA 0.267 5.008 4.740 0.002 0.000 0.320 227 N C 0.889 176.258 175.510 -0.235 0.000 1.315 227 N CA -1.150 51.780 53.050 -0.199 0.000 0.871 227 N CB 0.371 38.807 38.487 -0.085 0.000 1.241 227 N HN 0.363 nan 8.380 nan 0.000 0.602 228 K N -0.883 119.522 120.400 0.009 0.000 2.148 228 K HA -0.132 4.190 4.320 0.002 0.000 0.204 228 K C 0.286 176.892 176.600 0.010 0.000 1.050 228 K CA 1.325 57.670 56.287 0.096 0.000 0.942 228 K CB -0.230 32.332 32.500 0.105 0.000 0.724 228 K HN 0.406 nan 8.250 nan 0.000 0.446 229 D N 0.297 120.681 120.400 -0.025 0.000 2.144 229 D HA -0.149 4.492 4.640 0.002 0.000 0.199 229 D C 1.610 177.875 176.300 -0.059 0.000 0.984 229 D CA 0.869 54.851 54.000 -0.030 0.000 0.834 229 D CB -0.159 40.631 40.800 -0.016 0.000 0.955 229 D HN 0.239 nan 8.370 nan 0.000 0.465 230 F N 0.625 120.403 119.950 -0.285 0.000 2.084 230 F HA -0.188 4.340 4.527 0.002 0.000 0.296 230 F C 1.991 177.591 175.800 -0.334 0.000 1.111 230 F CA 1.309 59.089 58.000 -0.366 0.000 1.224 230 F CB -0.514 38.159 39.000 -0.545 0.000 0.991 230 F HN -0.161 nan 8.300 nan 0.000 0.471 231 F N 0.507 120.396 119.950 -0.102 0.000 2.234 231 F HA -0.147 4.381 4.527 0.002 0.000 0.299 231 F C 2.552 178.230 175.800 -0.203 0.000 1.087 231 F CA 1.284 59.154 58.000 -0.216 0.000 1.340 231 F CB -1.534 37.373 39.000 -0.155 0.000 1.031 231 F HN 0.070 nan 8.300 nan 0.000 0.500 232 Q N 1.014 120.812 119.800 -0.004 0.000 2.096 232 Q HA -0.159 4.182 4.340 0.002 0.000 0.204 232 Q C 0.753 176.689 176.000 -0.107 0.000 0.982 232 Q CA 1.517 57.293 55.803 -0.045 0.000 0.850 232 Q CB -0.079 28.638 28.738 -0.034 0.000 0.901 232 Q HN 0.309 nan 8.270 nan 0.000 0.422 236 E N -0.084 120.026 120.200 -0.149 0.000 2.409 236 E HA -0.109 4.243 4.350 0.002 0.000 0.198 236 E C 0.553 177.035 176.600 -0.198 0.000 1.024 236 E CA 1.648 57.962 56.400 -0.143 0.000 0.861 236 E CB -0.112 29.527 29.700 -0.103 0.000 0.788 236 E HN 0.624 nan 8.360 nan 0.000 0.521 237 T N -1.971 112.400 114.554 -0.305 0.000 3.086 237 T HA 0.503 4.855 4.350 0.002 0.000 0.250 237 T C 0.694 175.042 174.700 -0.587 0.000 1.074 237 T CA -0.059 61.698 62.100 -0.571 0.000 0.988 237 T CB 0.553 68.950 68.868 -0.784 0.000 0.988 237 T HN 0.301 nan 8.240 nan 0.000 0.530 238 A N 1.027 123.621 122.820 -0.377 0.000 2.271 238 A HA 0.740 5.062 4.320 0.002 0.000 0.288 238 A C -0.328 177.089 177.584 -0.278 0.000 1.094 238 A CA -0.618 51.192 52.037 -0.377 0.000 0.828 238 A CB 0.937 19.790 19.000 -0.245 0.000 1.091 238 A HN 0.302 nan 8.150 nan 0.000 0.493 239 V N 0.550 120.274 119.914 -0.316 0.000 2.540 239 V HA 0.466 4.587 4.120 0.002 0.000 0.302 239 V C -1.089 175.063 176.094 0.096 0.000 1.035 239 V CA -0.264 61.961 62.300 -0.124 0.000 0.873 239 V CB 1.414 33.114 31.823 -0.204 0.000 0.992 239 V HN 0.756 nan 8.190 nan 0.000 0.428 240 F N 6.213 126.178 119.950 0.025 0.000 2.426 240 F HA 0.745 5.273 4.527 0.002 0.000 0.348 240 F C -0.773 175.089 175.800 0.104 0.000 1.124 240 F CA -0.720 57.348 58.000 0.113 0.000 1.008 240 F CB 0.949 40.046 39.000 0.162 0.000 1.139 240 F HN 0.238 nan 8.300 nan 0.000 0.452 241 I N 5.623 125.857 120.570 -0.560 0.000 2.466 241 I HA 0.299 4.471 4.170 0.002 0.000 0.289 241 I C -1.031 174.711 176.117 -0.625 0.000 1.026 241 I CA -0.722 60.321 61.300 -0.428 0.000 1.078 241 I CB 1.479 39.380 38.000 -0.165 0.000 1.249 241 I HN 0.558 nan 8.210 nan 0.000 0.429 242 N N 6.194 124.623 118.700 -0.453 0.000 2.314 242 N HA 0.564 5.305 4.740 0.002 0.000 0.294 242 N C -0.124 175.298 175.510 -0.147 0.000 1.029 242 N CA -0.523 52.353 53.050 -0.290 0.000 0.845 242 N CB 1.685 40.072 38.487 -0.167 0.000 1.321 242 N HN 0.586 nan 8.380 nan 0.000 0.481 243 I N -0.357 120.146 120.570 -0.112 0.000 4.102 243 I HA 0.427 4.598 4.170 0.002 0.000 0.325 243 I C 0.576 176.659 176.117 -0.057 0.000 1.471 243 I CA -0.353 60.901 61.300 -0.077 0.000 1.133 243 I CB 0.539 38.509 38.000 -0.050 0.000 1.184 243 I HN 0.107 nan 8.210 nan 0.000 0.451 244 S N 1.092 116.757 115.700 -0.058 0.000 2.318 244 S HA 0.411 4.882 4.470 0.002 0.000 0.164 244 S C 0.644 175.215 174.600 -0.048 0.000 1.172 244 S CA 0.212 58.394 58.200 -0.030 0.000 1.658 244 S CB 0.047 63.235 63.200 -0.020 0.000 0.690 244 S HN 0.258 nan 8.310 nan 0.000 0.397 245 R N -0.163 120.311 120.500 -0.044 0.000 2.795 245 R HA 0.463 4.804 4.340 0.002 0.000 0.275 245 R C 1.119 177.392 176.300 -0.045 0.000 0.981 245 R CA -0.295 55.773 56.100 -0.054 0.000 0.917 245 R CB 0.809 31.101 30.300 -0.012 0.000 1.202 245 R HN 0.544 nan 8.270 nan 0.000 0.469 246 G N 0.763 109.527 108.800 -0.060 0.000 2.469 246 G HA2 -0.253 3.709 3.960 0.002 0.000 0.220 246 G HA3 -0.253 3.709 3.960 0.002 0.000 0.220 246 G C 0.436 175.339 174.900 0.005 0.000 1.136 246 G CA 0.773 45.856 45.100 -0.029 0.000 0.759 246 G HN 0.495 nan 8.290 nan 0.000 0.562 247 D N -0.095 120.305 120.400 -0.001 0.000 2.363 247 D HA 0.041 4.682 4.640 0.002 0.000 0.226 247 D C 2.424 178.731 176.300 0.011 0.000 1.020 247 D CA 0.017 54.022 54.000 0.008 0.000 0.892 247 D CB 0.318 41.118 40.800 0.000 0.000 0.900 247 D HN 0.249 nan 8.370 nan 0.000 0.531 248 V N 0.022 119.945 119.914 0.015 0.000 2.719 248 V HA -0.058 4.064 4.120 0.002 0.000 0.252 248 V C 1.101 177.208 176.094 0.022 0.000 1.065 248 V CA 0.647 62.952 62.300 0.007 0.000 1.086 248 V CB 0.043 31.870 31.823 0.006 0.000 0.700 248 V HN -0.038 nan 8.190 nan 0.000 0.467 249 V N 1.029 120.991 119.914 0.080 0.000 2.612 249 V HA 0.317 4.438 4.120 0.002 0.000 0.301 249 V C 0.097 176.257 176.094 0.109 0.000 1.046 249 V CA -0.747 61.636 62.300 0.138 0.000 0.946 249 V CB 1.685 33.661 31.823 0.255 0.000 1.003 249 V HN 0.392 nan 8.190 nan 0.000 0.459 250 N N 3.007 121.786 118.700 0.131 0.000 2.469 250 N HA 0.167 4.908 4.740 0.002 0.000 0.239 250 N C 0.778 176.390 175.510 0.170 0.000 1.053 250 N CA -0.015 53.109 53.050 0.123 0.000 0.937 250 N CB 1.440 39.990 38.487 0.105 0.000 1.163 250 N HN 0.700 nan 8.380 nan 0.000 0.509 251 Q N 1.554 121.436 119.800 0.136 0.000 2.170 251 Q HA -0.160 4.182 4.340 0.002 0.000 0.203 251 Q C 0.528 176.627 176.000 0.165 0.000 0.976 251 Q CA 1.351 57.243 55.803 0.148 0.000 0.858 251 Q CB 0.201 29.023 28.738 0.141 0.000 0.907 251 Q HN 0.595 nan 8.270 nan 0.000 0.433 252 D N 0.211 120.695 120.400 0.141 0.000 2.149 252 D HA -0.126 4.515 4.640 0.002 0.000 0.201 252 D C 1.125 177.520 176.300 0.160 0.000 0.972 252 D CA 0.907 54.989 54.000 0.135 0.000 0.835 252 D CB 0.061 40.909 40.800 0.081 0.000 0.966 252 D HN 0.121 nan 8.370 nan 0.000 0.476 253 D N -0.079 120.417 120.400 0.160 0.000 2.117 253 D HA -0.144 4.498 4.640 0.002 0.000 0.197 253 D C 2.072 178.420 176.300 0.080 0.000 0.987 253 D CA 0.373 54.487 54.000 0.191 0.000 0.829 253 D CB -0.394 40.581 40.800 0.292 0.000 0.961 253 D HN 0.196 nan 8.370 nan 0.000 0.460 254 L N 0.170 121.385 121.223 -0.014 0.000 1.989 254 L HA -0.225 4.117 4.340 0.002 0.000 0.211 254 L C 2.273 178.983 176.870 -0.268 0.000 1.071 254 L CA 1.658 56.207 54.840 -0.485 0.000 0.749 254 L CB -1.095 40.795 42.059 -0.281 0.000 0.890 254 L HN 0.082 nan 8.230 nan 0.000 0.431 255 Y N -0.152 120.067 120.300 -0.135 0.000 2.081 255 Y HA -0.332 4.219 4.550 0.002 0.000 0.280 255 Y C 2.755 178.597 175.900 -0.097 0.000 1.163 255 Y CA 2.480 60.531 58.100 -0.083 0.000 1.135 255 Y CB -0.549 37.895 38.460 -0.026 0.000 0.970 255 Y HN 0.377 nan 8.280 nan 0.000 0.498 256 Q N 0.439 120.153 119.800 -0.142 0.000 2.084 256 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 256 Q C 2.413 178.274 176.000 -0.231 0.000 0.978 256 Q CA 1.619 57.301 55.803 -0.201 0.000 0.844 256 Q CB -0.509 28.226 28.738 -0.004 0.000 0.898 256 Q HN 0.648 nan 8.270 nan 0.000 0.426 257 A N 0.615 123.300 122.820 -0.226 0.000 1.902 257 A HA -0.144 4.178 4.320 0.002 0.000 0.217 257 A C 2.231 179.654 177.584 -0.267 0.000 1.181 257 A CA 1.134 53.026 52.037 -0.241 0.000 0.623 257 A CB -0.665 18.102 19.000 -0.388 0.000 0.818 257 A HN 0.399 nan 8.150 nan 0.000 0.443 258 L N -1.070 119.959 121.223 -0.323 0.000 2.109 258 L HA -0.129 4.212 4.340 0.002 0.000 0.207 258 L C 3.016 179.728 176.870 -0.264 0.000 1.086 258 L CA 0.938 55.619 54.840 -0.264 0.000 0.760 258 L CB -0.405 41.515 42.059 -0.231 0.000 0.910 258 L HN 0.441 nan 8.230 nan 0.000 0.437 259 A N -0.388 122.199 122.820 -0.389 0.000 1.968 259 A HA -0.131 4.190 4.320 0.002 0.000 0.217 259 A C 2.373 179.823 177.584 -0.222 0.000 1.169 259 A CA 1.607 53.417 52.037 -0.378 0.000 0.638 259 A CB -0.332 18.274 19.000 -0.656 0.000 0.812 259 A HN 0.485 nan 8.150 nan 0.000 0.446 260 S N -2.557 113.027 115.700 -0.194 0.000 2.524 260 S HA 0.412 4.883 4.470 0.002 0.000 0.215 260 S C 1.268 175.807 174.600 -0.101 0.000 0.986 260 S CA 0.980 59.105 58.200 -0.124 0.000 0.911 260 S CB 0.041 63.178 63.200 -0.105 0.000 0.805 260 S HN 1.869 nan 8.310 nan 0.000 0.501 261 G N 1.682 110.412 108.800 -0.116 0.000 2.149 261 G HA2 -0.265 3.696 3.960 0.002 0.000 0.235 261 G HA3 -0.265 3.696 3.960 0.002 0.000 0.235 261 G C 0.557 175.403 174.900 -0.091 0.000 1.018 261 G CA 0.373 45.417 45.100 -0.094 0.000 0.728 261 G HN 0.501 nan 8.290 nan 0.000 0.508 262 K N -0.566 119.773 120.400 -0.101 0.000 2.209 262 K HA 0.150 4.471 4.320 0.002 0.000 0.204 262 K C 1.510 178.051 176.600 -0.098 0.000 1.048 262 K CA 1.597 57.831 56.287 -0.087 0.000 0.940 262 K CB -0.050 32.409 32.500 -0.069 0.000 0.729 262 K HN 0.870 nan 8.250 nan 0.000 0.451 263 I N -6.379 114.119 120.570 -0.120 0.000 3.174 263 I HA 0.437 4.608 4.170 0.002 0.000 0.313 263 I C 0.317 176.369 176.117 -0.108 0.000 1.155 263 I CA -0.943 60.286 61.300 -0.118 0.000 0.977 263 I CB 2.040 39.976 38.000 -0.107 0.000 1.248 263 I HN -0.314 nan 8.210 nan 0.000 0.453 264 A N 2.117 124.877 122.820 -0.101 0.000 1.984 264 A HA 0.788 5.110 4.320 0.002 0.000 0.214 264 A C 1.003 178.574 177.584 -0.021 0.000 1.173 264 A CA 1.001 53.011 52.037 -0.045 0.000 0.673 264 A CB -0.234 18.755 19.000 -0.019 0.000 0.830 264 A HN 1.341 nan 8.150 nan 0.000 0.453 265 A N -2.442 120.363 122.820 -0.024 0.000 2.567 265 A HA 0.691 5.013 4.320 0.002 0.000 0.291 265 A C -0.865 176.745 177.584 0.044 0.000 1.048 265 A CA 0.044 52.082 52.037 0.001 0.000 0.661 265 A CB 0.018 19.030 19.000 0.019 0.000 1.288 265 A HN 1.665 nan 8.150 nan 0.000 0.424 266 A N -0.341 122.518 122.820 0.065 0.000 2.475 266 A HA 0.910 5.231 4.320 0.002 0.000 0.301 266 A C -0.078 177.562 177.584 0.093 0.000 1.059 266 A CA -0.116 52.011 52.037 0.149 0.000 0.710 266 A CB 1.741 20.872 19.000 0.219 0.000 1.288 266 A HN 2.341 nan 8.150 nan 0.000 0.408 267 G N 0.781 109.624 108.800 0.072 0.000 2.557 267 G HA2 0.583 4.544 3.960 0.002 0.000 0.310 267 G HA3 0.583 4.544 3.960 0.002 0.000 0.310 267 G C -1.053 173.846 174.900 -0.002 0.000 1.328 267 G CA -0.402 44.713 45.100 0.024 0.000 0.945 267 G HN 0.635 nan 8.290 nan 0.000 0.494 268 L N 1.979 123.206 121.223 0.007 0.000 2.333 268 L HA 0.378 4.719 4.340 0.002 0.000 0.280 268 L C 0.200 177.048 176.870 -0.036 0.000 1.004 268 L CA -0.758 54.075 54.840 -0.012 0.000 0.820 268 L CB 2.406 44.476 42.059 0.017 0.000 1.247 268 L HN 0.572 nan 8.230 nan 0.000 0.416 269 D N 1.559 121.921 120.400 -0.063 0.000 2.360 269 D HA 0.103 4.745 4.640 0.002 0.000 0.210 269 D C -0.189 176.014 176.300 -0.160 0.000 1.047 269 D CA 0.335 54.297 54.000 -0.064 0.000 0.854 269 D CB 0.727 41.509 40.800 -0.030 0.000 0.936 269 D HN 0.236 nan 8.370 nan 0.000 0.514 270 V N -1.633 118.165 119.914 -0.193 0.000 2.888 270 V HA 0.820 4.941 4.120 0.002 0.000 0.309 270 V C -0.267 175.740 176.094 -0.144 0.000 1.114 270 V CA -0.521 61.607 62.300 -0.286 0.000 0.940 270 V CB 1.354 32.937 31.823 -0.399 0.000 1.021 270 V HN 0.085 nan 8.190 nan 0.000 0.426 271 T N 0.037 114.514 114.554 -0.128 0.000 2.864 271 T HA 0.849 5.200 4.350 0.002 0.000 0.289 271 T C -0.321 174.332 174.700 -0.078 0.000 1.082 271 T CA -0.314 61.728 62.100 -0.095 0.000 1.009 271 T CB 1.837 70.630 68.868 -0.125 0.000 1.234 271 T HN 1.567 nan 8.240 nan 0.000 0.526 272 S N 1.234 116.892 115.700 -0.069 0.000 2.605 272 S HA 0.694 5.165 4.470 0.002 0.000 0.308 272 S C -2.772 171.801 174.600 -0.044 0.000 1.113 272 S CA -1.169 57.006 58.200 -0.042 0.000 1.049 272 S CB 1.213 64.405 63.200 -0.014 0.000 1.001 272 S HN 0.797 nan 8.310 nan 0.000 0.480 273 P HA 0.447 nan 4.420 nan 0.000 0.297 273 P C -0.919 176.360 177.300 -0.036 0.000 1.303 273 P CA -0.535 62.551 63.100 -0.022 0.000 0.753 273 P CB 0.624 32.322 31.700 -0.003 0.000 1.281 274 E N -0.042 120.149 120.200 -0.015 0.000 2.224 274 E HA 0.378 4.729 4.350 0.002 0.000 0.265 274 E C -1.925 174.682 176.600 0.012 0.000 0.878 274 E CA -1.657 54.740 56.400 -0.004 0.000 0.759 274 E CB 1.022 30.732 29.700 0.015 0.000 1.164 274 E HN 0.442 nan 8.360 nan 0.000 0.414 275 P HA 0.184 nan 4.420 nan 0.000 0.276 275 P C -0.731 176.560 177.300 -0.017 0.000 1.252 275 P CA -0.750 62.352 63.100 0.002 0.000 0.802 275 P CB 0.778 32.484 31.700 0.012 0.000 1.035 276 L N 2.823 124.022 121.223 -0.040 0.000 2.380 276 L HA 0.311 4.652 4.340 0.002 0.000 0.273 276 L C -2.128 174.733 176.870 -0.015 0.000 1.138 276 L CA -1.682 53.112 54.840 -0.076 0.000 0.832 276 L CB -0.506 41.462 42.059 -0.150 0.000 1.124 276 L HN 0.306 nan 8.230 nan 0.000 0.454 277 P HA 0.128 nan 4.420 nan 0.000 0.268 277 P C 0.494 177.833 177.300 0.065 0.000 1.205 277 P CA -0.116 63.016 63.100 0.054 0.000 0.771 277 P CB 0.382 32.130 31.700 0.081 0.000 0.858 278 T N -2.041 112.540 114.554 0.045 0.000 3.035 278 T HA -0.121 4.230 4.350 0.002 0.000 0.268 278 T C 0.956 175.685 174.700 0.048 0.000 1.109 278 T CA 0.805 62.930 62.100 0.042 0.000 1.119 278 T CB -0.755 68.130 68.868 0.028 0.000 0.900 278 T HN 0.449 nan 8.240 nan 0.000 0.503 279 N N 0.588 119.316 118.700 0.047 0.000 2.276 279 N HA -0.027 4.714 4.740 0.002 0.000 0.212 279 N C 0.095 175.614 175.510 0.015 0.000 1.127 279 N CA -0.400 52.664 53.050 0.024 0.000 0.834 279 N CB -0.812 37.677 38.487 0.003 0.000 1.014 279 N HN 0.530 nan 8.380 nan 0.000 0.491 280 H N 1.921 120.968 119.070 -0.038 0.000 2.764 280 H HA 0.124 4.681 4.556 0.002 0.000 0.341 280 H C -1.465 173.809 175.328 -0.089 0.000 1.072 280 H CA -0.995 55.015 56.048 -0.063 0.000 1.444 280 H CB 1.654 31.390 29.762 -0.043 0.000 1.458 280 H HN -0.094 nan 8.280 nan 0.000 0.572 281 P HA -0.194 nan 4.420 nan 0.000 0.216 281 P C 1.911 179.191 177.300 -0.034 0.000 1.154 281 P CA 1.152 63.988 63.100 -0.439 0.000 0.865 281 P CB 0.182 31.257 31.700 -1.042 0.000 0.789 282 L N -1.728 119.646 121.223 0.251 0.000 2.127 282 L HA -0.164 4.177 4.340 0.002 0.000 0.211 282 L C 2.171 179.158 176.870 0.195 0.000 1.089 282 L CA 1.150 56.176 54.840 0.310 0.000 0.757 282 L CB -0.752 41.474 42.059 0.278 0.000 0.899 282 L HN -0.010 nan 8.230 nan 0.000 0.434 283 L N -0.602 120.720 121.223 0.165 0.000 2.610 283 L HA -0.064 4.277 4.340 0.002 0.000 0.232 283 L C 2.254 179.174 176.870 0.083 0.000 1.149 283 L CA 0.813 55.712 54.840 0.098 0.000 0.872 283 L CB -0.478 41.628 42.059 0.078 0.000 0.992 283 L HN 0.369 nan 8.230 nan 0.000 0.447 284 T N -3.228 111.387 114.554 0.102 0.000 3.081 284 T HA 0.184 4.535 4.350 0.002 0.000 0.250 284 T C 0.590 175.346 174.700 0.095 0.000 1.100 284 T CA -0.045 62.108 62.100 0.089 0.000 1.038 284 T CB -0.029 68.893 68.868 0.090 0.000 0.962 284 T HN 0.057 nan 8.240 nan 0.000 0.516 285 L N 1.353 122.638 121.223 0.104 0.000 2.307 285 L HA 0.504 4.845 4.340 0.002 0.000 0.284 285 L C 1.200 178.091 176.870 0.035 0.000 1.023 285 L CA -0.853 54.027 54.840 0.067 0.000 0.810 285 L CB 1.838 43.942 42.059 0.074 0.000 1.231 285 L HN -0.052 nan 8.230 nan 0.000 0.423 286 K N 1.502 121.910 120.400 0.013 0.000 2.439 286 K HA -0.047 4.274 4.320 0.002 0.000 0.197 286 K C 0.844 177.439 176.600 -0.009 0.000 1.041 286 K CA 0.600 56.888 56.287 0.001 0.000 0.970 286 K CB 0.092 32.588 32.500 -0.006 0.000 0.773 286 K HN 0.606 nan 8.250 nan 0.000 0.479 287 N N -0.361 118.332 118.700 -0.011 0.000 2.275 287 N HA -0.002 4.739 4.740 0.002 0.000 0.236 287 N C -0.863 174.646 175.510 -0.002 0.000 1.154 287 N CA -0.350 52.691 53.050 -0.014 0.000 0.866 287 N CB -0.182 38.289 38.487 -0.026 0.000 1.093 287 N HN -0.071 nan 8.380 nan 0.000 0.515 288 C N 0.828 120.135 119.300 0.012 0.000 2.396 288 C HA 0.677 5.138 4.460 0.002 0.000 0.321 288 C C -0.684 174.322 174.990 0.028 0.000 1.233 288 C CA -0.389 58.647 59.018 0.029 0.000 1.440 288 C CB 0.509 28.277 27.740 0.047 0.000 2.110 288 C HN 0.160 nan 8.230 nan 0.000 0.473 289 V N 7.537 127.467 119.914 0.026 0.000 2.417 289 V HA 0.567 4.688 4.120 0.002 0.000 0.291 289 V C -0.180 175.923 176.094 0.015 0.000 1.024 289 V CA -0.260 62.049 62.300 0.015 0.000 0.861 289 V CB 1.545 33.372 31.823 0.008 0.000 0.985 289 V HN 0.755 nan 8.190 nan 0.000 0.436 290 I N 5.781 126.356 120.570 0.009 0.000 2.466 290 I HA 0.473 4.644 4.170 0.002 0.000 0.289 290 I C -0.683 175.432 176.117 -0.003 0.000 1.026 290 I CA -0.376 60.924 61.300 0.000 0.000 1.078 290 I CB 1.906 39.903 38.000 -0.006 0.000 1.249 290 I HN 0.347 nan 8.210 nan 0.000 0.429 291 L N 7.167 128.387 121.223 -0.006 0.000 2.334 291 L HA 0.528 4.869 4.340 0.002 0.000 0.272 291 L C -2.027 174.848 176.870 0.009 0.000 1.020 291 L CA -1.638 53.203 54.840 0.002 0.000 0.812 291 L CB 1.543 43.605 42.059 0.004 0.000 1.264 291 L HN 0.371 nan 8.230 nan 0.000 0.439 292 P HA 0.045 nan 4.420 nan 0.000 0.214 292 P C -0.127 177.241 177.300 0.113 0.000 1.807 292 P CA 0.006 63.132 63.100 0.044 0.000 0.921 292 P CB -0.409 31.308 31.700 0.029 0.000 1.835 293 H N 1.207 120.263 119.070 -0.024 0.000 2.827 293 H HA -0.122 4.435 4.556 0.002 0.000 0.330 293 H C 0.239 175.550 175.328 -0.030 0.000 1.236 293 H CA -0.164 55.868 56.048 -0.026 0.000 1.165 293 H CB -0.937 28.809 29.762 -0.026 0.000 1.532 293 H HN 0.411 nan 8.280 nan 0.000 0.434 294 I N -2.469 118.170 120.570 0.114 0.000 3.877 294 I HA 0.366 4.537 4.170 0.002 0.000 0.332 294 I C 1.779 177.905 176.117 0.014 0.000 1.525 294 I CA 0.202 61.515 61.300 0.021 0.000 1.146 294 I CB 0.420 38.421 38.000 0.002 0.000 1.137 294 I HN 0.276 nan 8.210 nan 0.000 0.424 295 G N 2.097 110.933 108.800 0.060 0.000 2.469 295 G HA2 -0.293 3.669 3.960 0.002 0.000 0.220 295 G HA3 -0.293 3.669 3.960 0.002 0.000 0.220 295 G C 1.389 176.285 174.900 -0.007 0.000 1.136 295 G CA 1.264 46.385 45.100 0.035 0.000 0.759 295 G HN 0.623 nan 8.290 nan 0.000 0.562 296 S N -0.832 114.849 115.700 -0.032 0.000 2.601 296 S HA 0.633 5.104 4.470 0.002 0.000 0.244 296 S C 0.837 175.398 174.600 -0.065 0.000 1.001 296 S CA 0.361 58.532 58.200 -0.047 0.000 0.984 296 S CB 0.839 64.005 63.200 -0.057 0.000 0.842 296 S HN 0.546 nan 8.310 nan 0.000 0.474 297 A N 2.512 125.289 122.820 -0.070 0.000 3.078 297 A HA 0.557 4.878 4.320 0.002 0.000 0.279 297 A C 0.665 178.173 177.584 -0.128 0.000 1.594 297 A CA -0.366 51.608 52.037 -0.104 0.000 1.301 297 A CB -0.946 17.992 19.000 -0.103 0.000 1.162 297 A HN 0.589 nan 8.150 nan 0.000 0.585 298 T N -2.663 111.822 114.554 -0.114 0.000 2.940 298 T HA 0.437 4.788 4.350 0.002 0.000 0.288 298 T C 0.921 175.537 174.700 -0.139 0.000 1.033 298 T CA -0.574 61.452 62.100 -0.124 0.000 1.033 298 T CB 0.731 69.583 68.868 -0.026 0.000 1.079 298 T HN 0.482 nan 8.240 nan 0.000 0.496 299 H N 0.767 119.829 119.070 -0.013 0.000 2.352 299 H HA -0.094 4.463 4.556 0.002 0.000 0.299 299 H C 2.338 177.657 175.328 -0.015 0.000 1.097 299 H CA 1.906 57.945 56.048 -0.014 0.000 1.311 299 H CB -0.041 29.714 29.762 -0.012 0.000 1.377 299 H HN 0.469 nan 8.280 nan 0.000 0.504 300 R N 1.071 121.637 120.500 0.110 0.000 2.070 300 R HA -0.092 4.249 4.340 0.002 0.000 0.233 300 R C 2.411 178.723 176.300 0.019 0.000 1.137 300 R CA 2.142 58.273 56.100 0.052 0.000 0.945 300 R CB -1.011 29.312 30.300 0.039 0.000 0.845 300 R HN 0.193 nan 8.270 nan 0.000 0.430 301 T N 1.469 116.024 114.554 0.002 0.000 2.708 301 T HA -0.081 4.270 4.350 0.002 0.000 0.266 301 T C 1.820 176.506 174.700 -0.023 0.000 1.037 301 T CA 1.328 63.419 62.100 -0.016 0.000 1.146 301 T CB -0.153 68.700 68.868 -0.025 0.000 0.865 301 T HN 0.169 nan 8.240 nan 0.000 0.435 302 R N 1.472 121.954 120.500 -0.030 0.000 2.083 302 R HA -0.007 4.334 4.340 0.002 0.000 0.237 302 R C 2.321 178.611 176.300 -0.016 0.000 1.137 302 R CA 1.014 57.093 56.100 -0.034 0.000 0.951 302 R CB -0.981 29.287 30.300 -0.053 0.000 0.851 302 R HN 0.435 nan 8.270 nan 0.000 0.434 303 N N 0.293 118.994 118.700 0.002 0.000 2.069 303 N HA -0.097 4.644 4.740 0.002 0.000 0.191 303 N C 0.594 176.102 175.510 -0.004 0.000 1.031 303 N CA 1.091 54.145 53.050 0.005 0.000 0.852 303 N CB -0.453 38.045 38.487 0.019 0.000 1.018 303 N HN 0.216 nan 8.380 nan 0.000 0.423 307 L N 2.723 123.941 121.223 -0.008 0.000 2.093 307 L HA 0.275 4.617 4.340 0.002 0.000 0.208 307 L C 1.999 178.865 176.870 -0.006 0.000 1.085 307 L CA 1.818 56.654 54.840 -0.006 0.000 0.755 307 L CB -0.493 41.562 42.059 -0.007 0.000 0.904 307 L HN 0.530 nan 8.230 nan 0.000 0.435 308 L N -0.039 121.177 121.223 -0.011 0.000 2.017 308 L HA -0.104 4.238 4.340 0.002 0.000 0.208 308 L C 2.546 179.415 176.870 -0.001 0.000 1.073 308 L CA 2.158 56.989 54.840 -0.014 0.000 0.745 308 L CB -1.246 40.794 42.059 -0.032 0.000 0.894 308 L HN 0.285 nan 8.230 nan 0.000 0.432 309 A N -0.505 122.317 122.820 0.005 0.000 1.883 309 A HA -0.158 4.164 4.320 0.002 0.000 0.217 309 A C 2.460 180.058 177.584 0.023 0.000 1.186 309 A CA 2.107 54.157 52.037 0.022 0.000 0.624 309 A CB -1.262 17.752 19.000 0.023 0.000 0.822 309 A HN 0.593 nan 8.150 nan 0.000 0.444 310 A N 0.086 122.914 122.820 0.013 0.000 1.908 310 A HA -0.211 4.110 4.320 0.002 0.000 0.218 310 A C 1.927 179.520 177.584 0.015 0.000 1.181 310 A CA 1.932 53.976 52.037 0.013 0.000 0.627 310 A CB -0.596 18.407 19.000 0.005 0.000 0.818 310 A HN 0.552 nan 8.150 nan 0.000 0.445 311 N N 0.293 119.000 118.700 0.011 0.000 2.300 311 N HA -0.089 4.653 4.740 0.002 0.000 0.179 311 N C 1.389 176.910 175.510 0.017 0.000 1.016 311 N CA 1.042 54.098 53.050 0.010 0.000 0.876 311 N CB -0.532 37.958 38.487 0.004 0.000 0.979 311 N HN 0.432 nan 8.380 nan 0.000 0.432 312 N N 1.236 119.949 118.700 0.023 0.000 2.069 312 N HA -0.125 4.617 4.740 0.002 0.000 0.191 312 N C 1.784 177.317 175.510 0.040 0.000 1.031 312 N CA 0.509 53.581 53.050 0.036 0.000 0.852 312 N CB -0.583 37.934 38.487 0.049 0.000 1.018 312 N HN 0.174 nan 8.380 nan 0.000 0.423 313 L N 0.613 121.860 121.223 0.040 0.000 1.970 313 L HA -0.132 4.209 4.340 0.002 0.000 0.212 313 L C 1.940 178.833 176.870 0.037 0.000 1.071 313 L CA 1.365 56.231 54.840 0.044 0.000 0.751 313 L CB -0.813 41.273 42.059 0.044 0.000 0.889 313 L HN 0.050 nan 8.230 nan 0.000 0.432 314 L N -0.056 121.184 121.223 0.027 0.000 1.997 314 L HA -0.252 4.089 4.340 0.002 0.000 0.216 314 L C 2.707 179.587 176.870 0.016 0.000 1.074 314 L CA 2.245 57.096 54.840 0.019 0.000 0.763 314 L CB -1.803 40.264 42.059 0.013 0.000 0.890 314 L HN 0.449 nan 8.230 nan 0.000 0.434 315 A N -0.985 121.846 122.820 0.018 0.000 1.933 315 A HA -0.074 4.248 4.320 0.002 0.000 0.218 315 A C 2.415 180.012 177.584 0.021 0.000 1.175 315 A CA 1.578 53.625 52.037 0.017 0.000 0.628 315 A CB -1.227 17.783 19.000 0.017 0.000 0.814 315 A HN 0.468 nan 8.150 nan 0.000 0.444 316 G N -0.069 108.749 108.800 0.029 0.000 2.459 316 G HA2 -0.150 3.812 3.960 0.002 0.000 0.217 316 G HA3 -0.150 3.812 3.960 0.002 0.000 0.217 316 G C 1.356 176.275 174.900 0.033 0.000 1.183 316 G CA 1.153 46.273 45.100 0.034 0.000 0.776 316 G HN 0.325 nan 8.290 nan 0.000 0.552 317 L N 0.503 121.746 121.223 0.032 0.000 2.043 317 L HA -0.051 4.290 4.340 0.002 0.000 0.212 317 L C 2.753 179.624 176.870 0.000 0.000 1.075 317 L CA 1.544 56.398 54.840 0.023 0.000 0.752 317 L CB -0.751 41.315 42.059 0.011 0.000 0.891 317 L HN 0.206 nan 8.230 nan 0.000 0.432 318 R N -1.082 119.418 120.500 0.000 0.000 2.317 318 R HA 0.239 4.581 4.340 0.002 0.000 0.208 318 R C 1.156 177.457 176.300 0.001 0.000 0.914 318 R CA 0.581 56.678 56.100 -0.006 0.000 1.060 318 R CB -0.079 30.217 30.300 -0.006 0.000 1.015 318 R HN 0.425 nan 8.270 nan 0.000 0.498 319 G N 1.456 110.261 108.800 0.009 0.000 2.179 319 G HA2 -0.319 3.642 3.960 0.002 0.000 0.257 319 G HA3 -0.319 3.642 3.960 0.002 0.000 0.257 319 G C -0.266 174.641 174.900 0.010 0.000 1.010 319 G CA 0.278 45.385 45.100 0.011 0.000 0.736 319 G HN 0.406 nan 8.290 nan 0.000 0.513 320 E N 0.194 120.401 120.200 0.011 0.000 2.250 320 E HA 0.492 4.843 4.350 0.002 0.000 0.265 320 E C -1.768 174.840 176.600 0.014 0.000 1.033 320 E CA -1.970 54.436 56.400 0.010 0.000 0.888 320 E CB 0.902 30.606 29.700 0.008 0.000 1.151 320 E HN 0.157 nan 8.360 nan 0.000 0.412 324 S N 0.324 116.027 115.700 0.005 0.000 2.446 324 S HA 0.461 4.932 4.470 0.002 0.000 0.230 324 S C -0.915 173.746 174.600 0.102 0.000 1.051 324 S CA -0.636 57.570 58.200 0.010 0.000 1.113 324 S CB 1.576 64.721 63.200 -0.092 0.000 1.184 324 S HN 0.197 nan 8.310 nan 0.000 0.435 325 E N 2.662 122.946 120.200 0.139 0.000 2.242 325 E HA 0.594 4.945 4.350 0.002 0.000 0.275 325 E C -0.653 176.090 176.600 0.239 0.000 1.002 325 E CA -0.860 55.643 56.400 0.172 0.000 0.841 325 E CB 1.109 30.863 29.700 0.090 0.000 1.109 325 E HN 0.635 nan 8.360 nan 0.000 0.394 326 L N 0.000 121.311 121.223 0.146 0.000 2.949 326 L HA 0.000 4.341 4.340 0.002 0.000 0.249 326 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 326 L CB 0.000 41.836 42.059 -0.372 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502