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 1q5r_1_A DATA FIRST_RESID 9 DATA SEQUENCE AEQIMRDRSE LARKGIARGR SVVVLTFRDG VLFVAENPST ALHKVSELYD DATA SEQUENCE RLGFAAVGKY NEFENLRRAG IVHADMRGYS YDRRDVTGRS LANAYAQTLG DATA SEQUENCE TIFTEQPKPY EVEICVAEVG RVGSPKAPQL YRITYDGSIV DEQHFVVMGG DATA SEQUENCE TTEPIATAMR ESYRADLDLE AAVGIAVNAL RQGGXXXXXX XXVDVASLEV DATA SEQUENCE AVLDQSRPRR AFRRIAGTAL EQLVPAE 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.589 177.584 0.009 0.000 1.274 9 A CA 0.000 52.042 52.037 0.008 0.000 0.836 9 A CB 0.000 19.003 19.000 0.005 0.000 0.831 10 E N -1.442 118.766 120.200 0.013 0.000 2.576 10 E HA 0.117 4.467 4.350 0.000 0.000 0.214 10 E C 0.022 176.635 176.600 0.023 0.000 0.859 10 E CA -0.221 56.188 56.400 0.015 0.000 1.399 10 E CB -0.107 29.603 29.700 0.016 0.000 1.374 10 E HN 0.203 nan 8.360 nan 0.000 0.718 11 Q N 1.238 121.053 119.800 0.026 0.000 3.041 11 Q HA 0.249 4.589 4.340 0.000 0.000 0.372 11 Q C 0.531 176.553 176.000 0.037 0.000 1.241 11 Q CA 0.037 55.863 55.803 0.039 0.000 1.010 11 Q CB 0.510 29.272 28.738 0.040 0.000 1.467 11 Q HN 0.391 nan 8.270 nan 0.000 0.462 12 I N -0.747 119.838 120.570 0.026 0.000 3.059 12 I HA -0.127 4.043 4.170 0.000 0.000 0.270 12 I C 1.771 177.900 176.117 0.020 0.000 1.238 12 I CA 0.580 61.886 61.300 0.009 0.000 1.478 12 I CB -0.186 37.805 38.000 -0.016 0.000 1.097 12 I HN 0.192 nan 8.210 nan 0.000 0.455 13 M N 0.139 119.776 119.600 0.060 0.000 2.229 13 M HA -0.121 4.359 4.480 0.000 0.000 0.264 13 M C 2.408 178.839 176.300 0.218 0.000 1.063 13 M CA 1.443 56.833 55.300 0.151 0.000 1.114 13 M CB -1.306 31.422 32.600 0.214 0.000 1.387 13 M HN 0.189 nan 8.290 nan 0.000 0.420 14 R N 0.990 121.574 120.500 0.140 0.000 2.081 14 R HA -0.150 4.190 4.340 0.000 0.000 0.235 14 R C 1.461 177.831 176.300 0.116 0.000 1.131 14 R CA 2.077 58.254 56.100 0.128 0.000 0.960 14 R CB -0.196 30.153 30.300 0.081 0.000 0.856 14 R HN 0.309 nan 8.270 nan 0.000 0.436 15 D N -0.337 120.108 120.400 0.075 0.000 2.078 15 D HA -0.122 4.518 4.640 0.000 0.000 0.193 15 D C 1.984 178.315 176.300 0.051 0.000 0.990 15 D CA 1.609 55.637 54.000 0.046 0.000 0.827 15 D CB -0.170 40.641 40.800 0.018 0.000 0.975 15 D HN 0.204 nan 8.370 nan 0.000 0.451 16 R N 0.497 121.016 120.500 0.031 0.000 2.119 16 R HA -0.161 4.179 4.340 0.000 0.000 0.246 16 R C 2.395 178.803 176.300 0.181 0.000 1.146 16 R CA 1.443 57.538 56.100 -0.010 0.000 0.962 16 R CB -0.634 29.494 30.300 -0.287 0.000 0.863 16 R HN 0.099 nan 8.270 nan 0.000 0.442 17 S N 0.542 116.478 115.700 0.394 0.000 2.359 17 S HA -0.188 4.282 4.470 0.000 0.000 0.224 17 S C 1.886 176.511 174.600 0.041 0.000 1.035 17 S CA 1.275 59.735 58.200 0.433 0.000 1.018 17 S CB -0.076 63.386 63.200 0.437 0.000 0.876 17 S HN 0.269 nan 8.310 nan 0.000 0.448 18 E N 0.755 120.989 120.200 0.057 0.000 2.077 18 E HA -0.119 4.231 4.350 0.000 0.000 0.193 18 E C 2.156 178.722 176.600 -0.057 0.000 0.989 18 E CA 1.013 57.410 56.400 -0.004 0.000 0.800 18 E CB -0.537 29.177 29.700 0.022 0.000 0.746 18 E HN 0.568 nan 8.360 nan 0.000 0.452 19 L N 0.458 121.658 121.223 -0.039 0.000 2.043 19 L HA -0.242 4.098 4.340 0.000 0.000 0.212 19 L C 2.297 179.110 176.870 -0.095 0.000 1.075 19 L CA 1.740 56.553 54.840 -0.045 0.000 0.752 19 L CB -0.218 41.829 42.059 -0.021 0.000 0.891 19 L HN 0.056 nan 8.230 nan 0.000 0.432 20 A N -0.341 122.358 122.820 -0.202 0.000 1.854 20 A HA -0.209 4.111 4.320 0.000 0.000 0.214 20 A C 2.435 179.786 177.584 -0.389 0.000 1.192 20 A CA 1.392 53.213 52.037 -0.360 0.000 0.611 20 A CB -0.721 17.806 19.000 -0.788 0.000 0.832 20 A HN 0.445 nan 8.150 nan 0.000 0.442 21 R N 0.270 120.479 120.500 -0.484 0.000 2.103 21 R HA -0.191 4.149 4.340 0.000 0.000 0.242 21 R C 1.959 178.207 176.300 -0.087 0.000 1.142 21 R CA 2.081 58.056 56.100 -0.209 0.000 0.960 21 R CB -0.308 29.942 30.300 -0.082 0.000 0.858 21 R HN 0.559 nan 8.270 nan 0.000 0.439 22 K N -1.093 119.261 120.400 -0.077 0.000 2.097 22 K HA -0.047 4.273 4.320 0.000 0.000 0.205 22 K C 2.085 178.670 176.600 -0.024 0.000 1.050 22 K CA 1.171 57.438 56.287 -0.035 0.000 0.938 22 K CB -0.247 32.238 32.500 -0.025 0.000 0.718 22 K HN 0.345 nan 8.250 nan 0.000 0.442 23 G N 1.549 110.327 108.800 -0.035 0.000 2.418 23 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 23 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 23 G C 1.463 176.368 174.900 0.008 0.000 1.158 23 G CA 0.613 45.708 45.100 -0.008 0.000 0.771 23 G HN 0.149 nan 8.290 nan 0.000 0.545 24 I N 1.300 121.869 120.570 -0.001 0.000 2.676 24 I HA -0.017 4.153 4.170 0.000 0.000 0.259 24 I C 3.152 179.279 176.117 0.017 0.000 1.194 24 I CA 0.495 61.808 61.300 0.021 0.000 1.473 24 I CB -0.114 37.907 38.000 0.035 0.000 1.096 24 I HN 0.222 nan 8.210 nan 0.000 0.443 25 A N 2.139 124.964 122.820 0.007 0.000 1.851 25 A HA -0.173 4.147 4.320 0.000 0.000 0.216 25 A C 1.687 179.278 177.584 0.012 0.000 1.195 25 A CA 1.176 53.218 52.037 0.009 0.000 0.622 25 A CB -0.593 18.410 19.000 0.004 0.000 0.831 25 A HN 0.486 nan 8.150 nan 0.000 0.444 26 R N -1.588 118.919 120.500 0.012 0.000 2.652 26 R HA 0.485 4.825 4.340 0.000 0.000 0.272 26 R C 0.585 176.898 176.300 0.021 0.000 1.162 26 R CA -0.151 55.957 56.100 0.014 0.000 1.199 26 R CB -0.323 29.985 30.300 0.013 0.000 1.166 26 R HN 1.345 nan 8.270 nan 0.000 0.597 27 G N 0.259 109.072 108.800 0.022 0.000 2.728 27 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 27 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 27 G C -0.569 174.345 174.900 0.023 0.000 1.337 27 G CA -0.548 44.570 45.100 0.030 0.000 0.861 27 G HN 0.629 nan 8.290 nan 0.000 0.597 28 R N 0.083 120.597 120.500 0.024 0.000 3.157 28 R HA 0.406 4.746 4.340 0.000 0.000 0.290 28 R C 0.931 177.236 176.300 0.008 0.000 1.050 28 R CA 0.720 56.830 56.100 0.016 0.000 1.189 28 R CB -0.616 29.697 30.300 0.021 0.000 1.179 28 R HN 0.798 nan 8.270 nan 0.000 0.536 29 S N -1.366 114.337 115.700 0.004 0.000 2.709 29 S HA 0.716 5.186 4.470 0.000 0.000 0.302 29 S C -0.745 173.854 174.600 -0.002 0.000 1.127 29 S CA -0.837 57.361 58.200 -0.003 0.000 0.905 29 S CB 2.286 65.485 63.200 -0.001 0.000 1.151 29 S HN 0.275 nan 8.310 nan 0.000 0.510 30 V N 1.133 121.043 119.914 -0.006 0.000 2.971 30 V HA 0.613 4.733 4.120 0.000 0.000 0.309 30 V C -1.302 174.796 176.094 0.006 0.000 1.130 30 V CA -0.637 61.666 62.300 0.006 0.000 0.964 30 V CB 2.079 33.901 31.823 -0.003 0.000 1.029 30 V HN 0.669 nan 8.190 nan 0.000 0.427 31 V N 3.819 123.739 119.914 0.011 0.000 2.531 31 V HA 0.638 4.758 4.120 0.000 0.000 0.301 31 V C -0.677 175.395 176.094 -0.036 0.000 1.034 31 V CA -0.588 61.708 62.300 -0.006 0.000 0.865 31 V CB 1.994 33.801 31.823 -0.028 0.000 0.995 31 V HN 0.606 nan 8.190 nan 0.000 0.424 32 V N 6.272 126.149 119.914 -0.062 0.000 2.540 32 V HA 0.740 4.860 4.120 0.000 0.000 0.302 32 V C -0.562 175.473 176.094 -0.099 0.000 1.035 32 V CA -0.542 61.633 62.300 -0.208 0.000 0.873 32 V CB 1.598 33.255 31.823 -0.276 0.000 0.992 32 V HN 0.823 nan 8.190 nan 0.000 0.428 33 L N 1.854 123.020 121.223 -0.095 0.000 2.479 33 L HA 0.872 5.212 4.340 0.000 0.000 0.255 33 L C -0.280 176.687 176.870 0.160 0.000 1.026 33 L CA -0.473 54.401 54.840 0.056 0.000 0.842 33 L CB 1.896 44.028 42.059 0.122 0.000 1.444 33 L HN 0.379 nan 8.230 nan 0.000 0.409 34 T N 1.934 116.640 114.554 0.254 0.000 2.882 34 T HA 0.796 5.146 4.350 0.000 0.000 0.287 34 T C -0.668 174.345 174.700 0.522 0.000 0.992 34 T CA 0.158 62.453 62.100 0.325 0.000 1.076 34 T CB 0.636 69.670 68.868 0.276 0.000 0.961 34 T HN 0.679 nan 8.240 nan 0.000 0.490 35 F N -0.100 119.918 119.950 0.113 0.000 3.090 35 F HA 0.561 5.088 4.527 0.000 0.000 0.324 35 F C 1.068 176.888 175.800 0.033 0.000 1.189 35 F CA -1.471 56.566 58.000 0.061 0.000 0.907 35 F CB 0.804 39.825 39.000 0.036 0.000 1.445 35 F HN 0.432 nan 8.300 nan 0.000 0.500 36 R N 0.522 121.058 120.500 0.059 0.000 2.136 36 R HA -0.189 4.151 4.340 0.000 0.000 0.242 36 R C 1.064 177.163 176.300 -0.336 0.000 1.131 36 R CA 2.931 58.983 56.100 -0.080 0.000 0.937 36 R CB -0.764 29.587 30.300 0.086 0.000 0.863 36 R HN 0.804 nan 8.270 nan 0.000 0.435 37 D N -1.597 118.409 120.400 -0.657 0.000 2.183 37 D HA 0.030 4.670 4.640 0.000 0.000 0.203 37 D C 1.203 177.124 176.300 -0.632 0.000 0.969 37 D CA 1.599 55.266 54.000 -0.555 0.000 0.842 37 D CB 0.468 41.096 40.800 -0.286 0.000 0.957 37 D HN 0.596 nan 8.370 nan 0.000 0.484 38 G N -1.007 107.140 108.800 -1.088 0.000 2.229 38 G HA2 0.121 4.081 3.960 0.000 0.000 0.089 38 G HA3 0.121 4.081 3.960 0.000 0.000 0.089 38 G C -1.269 173.429 174.900 -0.336 0.000 0.832 38 G CA -0.022 44.781 45.100 -0.494 0.000 1.234 38 G HN 0.068 nan 8.290 nan 0.000 0.466 39 V N 1.275 121.166 119.914 -0.038 0.000 2.686 39 V HA 0.718 4.838 4.120 0.000 0.000 0.306 39 V C -1.055 175.223 176.094 0.308 0.000 1.065 39 V CA -0.547 61.843 62.300 0.149 0.000 0.894 39 V CB 1.772 33.626 31.823 0.051 0.000 1.004 39 V HN 0.749 nan 8.190 nan 0.000 0.424 40 L N 4.589 125.942 121.223 0.217 0.000 2.317 40 L HA 0.722 5.062 4.340 0.000 0.000 0.281 40 L C -1.262 175.462 176.870 -0.244 0.000 1.024 40 L CA 0.116 54.996 54.840 0.067 0.000 0.810 40 L CB 1.271 43.255 42.059 -0.125 0.000 1.240 40 L HN 0.492 nan 8.230 nan 0.000 0.427 41 F N 4.987 124.974 119.950 0.060 0.000 2.382 41 F HA 0.543 5.070 4.527 0.000 0.000 0.361 41 F C -0.401 175.416 175.800 0.029 0.000 1.109 41 F CA -0.677 57.357 58.000 0.056 0.000 1.031 41 F CB 1.654 40.707 39.000 0.087 0.000 1.234 41 F HN 0.071 nan 8.300 nan 0.000 0.445 42 V N 3.313 123.301 119.914 0.123 0.000 2.407 42 V HA 0.850 4.970 4.120 0.000 0.000 0.291 42 V C -0.353 175.789 176.094 0.079 0.000 1.018 42 V CA -0.747 61.600 62.300 0.079 0.000 0.842 42 V CB 1.279 33.109 31.823 0.012 0.000 0.996 42 V HN 0.808 nan 8.190 nan 0.000 0.426 43 A N 3.526 126.402 122.820 0.093 0.000 2.422 43 A HA 0.743 5.063 4.320 0.000 0.000 0.302 43 A C -0.473 177.147 177.584 0.060 0.000 1.041 43 A CA -0.709 51.372 52.037 0.074 0.000 0.708 43 A CB 1.149 20.207 19.000 0.096 0.000 1.257 43 A HN 0.777 nan 8.150 nan 0.000 0.414 44 E N 1.817 122.040 120.200 0.038 0.000 2.328 44 E HA 0.211 4.561 4.350 0.000 0.000 0.265 44 E C -0.661 175.963 176.600 0.040 0.000 1.057 44 E CA 0.114 56.533 56.400 0.032 0.000 0.916 44 E CB 0.407 30.118 29.700 0.019 0.000 0.993 44 E HN 0.450 nan 8.360 nan 0.000 0.446 45 N N 4.526 123.250 118.700 0.040 0.000 2.616 45 N HA 0.092 4.832 4.740 0.000 0.000 0.281 45 N C -2.366 173.155 175.510 0.018 0.000 1.145 45 N CA -1.484 51.589 53.050 0.038 0.000 0.919 45 N CB 1.510 40.036 38.487 0.065 0.000 1.509 45 N HN 0.153 nan 8.380 nan 0.000 0.537 46 P HA -0.035 nan 4.420 nan 0.000 0.220 46 P C 0.666 177.954 177.300 -0.021 0.000 1.152 46 P CA 0.499 63.594 63.100 -0.007 0.000 0.812 46 P CB 0.510 32.203 31.700 -0.011 0.000 0.792 47 S N -0.329 115.345 115.700 -0.043 0.000 2.614 47 S HA 0.249 4.719 4.470 0.000 0.000 0.265 47 S C 1.070 175.617 174.600 -0.088 0.000 1.303 47 S CA 0.324 58.477 58.200 -0.078 0.000 1.000 47 S CB 0.221 63.344 63.200 -0.127 0.000 0.935 47 S HN 0.223 nan 8.310 nan 0.000 0.551 48 T N 0.343 114.836 114.554 -0.102 0.000 3.016 48 T HA 0.428 4.778 4.350 0.000 0.000 0.271 48 T C 1.265 175.870 174.700 -0.160 0.000 0.968 48 T CA 0.189 62.239 62.100 -0.084 0.000 0.891 48 T CB 0.132 68.997 68.868 -0.006 0.000 1.149 48 T HN 0.551 nan 8.240 nan 0.000 0.524 49 A N 1.648 124.350 122.820 -0.196 0.000 1.901 49 A HA 0.576 4.896 4.320 0.000 0.000 0.210 49 A C 0.836 178.233 177.584 -0.311 0.000 1.208 49 A CA 0.173 52.113 52.037 -0.162 0.000 0.644 49 A CB -0.234 18.711 19.000 -0.092 0.000 0.863 49 A HN 0.469 nan 8.150 nan 0.000 0.454 50 L N 0.672 121.683 121.223 -0.354 0.000 2.379 50 L HA 0.462 4.802 4.340 0.000 0.000 0.269 50 L C -0.148 176.484 176.870 -0.397 0.000 1.084 50 L CA -0.741 53.924 54.840 -0.292 0.000 0.802 50 L CB 0.743 42.552 42.059 -0.417 0.000 1.175 50 L HN 0.371 nan 8.230 nan 0.000 0.448 51 H N 0.914 120.144 119.070 0.267 0.000 2.855 51 H HA 0.417 4.973 4.556 0.000 0.000 0.363 51 H C -0.593 175.009 175.328 0.456 0.000 1.185 51 H CA -0.771 55.451 56.048 0.289 0.000 1.174 51 H CB 2.596 32.497 29.762 0.231 0.000 1.857 51 H HN 0.521 nan 8.280 nan 0.000 0.565 52 K N 0.265 120.951 120.400 0.478 0.000 2.481 52 K HA 0.283 4.603 4.320 0.000 0.000 0.210 52 K C -0.424 176.337 176.600 0.269 0.000 1.161 52 K CA 0.195 56.692 56.287 0.350 0.000 1.023 52 K CB 1.554 34.129 32.500 0.125 0.000 0.971 52 K HN 0.081 nan 8.250 nan 0.000 0.577 53 V N 0.714 120.808 119.914 0.299 0.000 2.735 53 V HA 0.526 4.646 4.120 0.000 0.000 0.310 53 V C -0.574 175.631 176.094 0.186 0.000 1.061 53 V CA -0.803 61.619 62.300 0.203 0.000 0.913 53 V CB 1.786 33.693 31.823 0.140 0.000 1.005 53 V HN 0.132 nan 8.190 nan 0.000 0.428 54 S N 2.026 117.770 115.700 0.073 0.000 2.587 54 S HA 0.427 4.897 4.470 0.000 0.000 0.269 54 S C -1.200 172.951 174.600 -0.749 0.000 1.154 54 S CA -0.681 57.359 58.200 -0.267 0.000 0.824 54 S CB 1.860 64.979 63.200 -0.134 0.000 1.118 54 S HN 0.958 nan 8.310 nan 0.000 0.462 55 E N 2.368 121.774 120.200 -1.323 0.000 2.344 55 E HA 0.268 4.618 4.350 0.000 0.000 0.270 55 E C 0.210 176.581 176.600 -0.382 0.000 1.021 55 E CA -0.367 55.334 56.400 -1.165 0.000 0.887 55 E CB 0.619 29.730 29.700 -0.981 0.000 0.997 55 E HN 0.663 nan 8.360 nan 0.000 0.429 56 L N 4.249 125.405 121.223 -0.112 0.000 2.189 56 L HA 0.134 4.474 4.340 0.000 0.000 0.199 56 L C 0.268 177.240 176.870 0.170 0.000 1.074 56 L CA 0.500 55.378 54.840 0.064 0.000 0.783 56 L CB 0.230 42.412 42.059 0.205 0.000 0.955 56 L HN 0.681 nan 8.230 nan 0.000 0.460 57 Y N -1.468 118.835 120.300 0.005 0.000 3.129 57 Y HA 0.125 4.675 4.550 0.000 0.000 0.266 57 Y C 0.677 176.603 175.900 0.043 0.000 2.052 57 Y CA -0.671 57.440 58.100 0.019 0.000 1.035 57 Y CB 0.094 38.579 38.460 0.042 0.000 2.140 57 Y HN -0.151 nan 8.280 nan 0.000 0.420 58 D N -0.097 120.166 120.400 -0.227 0.000 2.123 58 D HA -0.006 4.634 4.640 0.000 0.000 0.200 58 D C 0.868 177.217 176.300 0.082 0.000 0.976 58 D CA 1.451 55.372 54.000 -0.132 0.000 0.831 58 D CB 0.225 40.929 40.800 -0.159 0.000 0.974 58 D HN 0.216 nan 8.370 nan 0.000 0.469 59 R N -0.194 120.417 120.500 0.185 0.000 2.629 59 R HA 0.339 4.679 4.340 0.000 0.000 0.408 59 R C -0.300 176.142 176.300 0.238 0.000 1.057 59 R CA -0.161 56.053 56.100 0.190 0.000 1.119 59 R CB 0.711 31.107 30.300 0.161 0.000 1.403 59 R HN 0.151 nan 8.270 nan 0.000 0.576 60 L N -0.326 121.057 121.223 0.267 0.000 2.362 60 L HA 0.774 5.114 4.340 0.000 0.000 0.271 60 L C 0.346 177.393 176.870 0.295 0.000 1.002 60 L CA -1.126 53.887 54.840 0.289 0.000 0.818 60 L CB 2.305 44.531 42.059 0.277 0.000 1.298 60 L HN 0.031 nan 8.230 nan 0.000 0.420 61 G N 0.915 109.933 108.800 0.363 0.000 2.533 61 G HA2 0.697 4.657 3.960 0.000 0.000 0.304 61 G HA3 0.697 4.657 3.960 0.000 0.000 0.304 61 G C -2.124 172.979 174.900 0.339 0.000 1.263 61 G CA -0.346 44.937 45.100 0.306 0.000 0.964 61 G HN 0.364 nan 8.290 nan 0.000 0.479 62 F N 0.771 120.717 119.950 -0.008 0.000 2.569 62 F HA 0.791 5.318 4.527 0.000 0.000 0.312 62 F C -0.468 175.348 175.800 0.026 0.000 1.109 62 F CA -0.908 57.131 58.000 0.066 0.000 0.919 62 F CB 2.151 41.186 39.000 0.058 0.000 1.211 62 F HN 0.819 nan 8.300 nan 0.000 0.446 63 A N 3.954 126.444 122.820 -0.551 0.000 2.520 63 A HA 0.994 5.314 4.320 0.000 0.000 0.298 63 A C -1.758 175.369 177.584 -0.761 0.000 1.051 63 A CA -0.064 51.752 52.037 -0.367 0.000 0.690 63 A CB 1.320 20.393 19.000 0.122 0.000 1.281 63 A HN 1.802 nan 8.150 nan 0.000 0.402 64 A N 0.396 122.844 122.820 -0.620 0.000 2.602 64 A HA 0.930 5.250 4.320 0.000 0.000 0.290 64 A C -0.741 176.363 177.584 -0.799 0.000 1.114 64 A CA -0.033 51.583 52.037 -0.701 0.000 0.683 64 A CB 1.156 19.745 19.000 -0.685 0.000 1.281 64 A HN 2.357 nan 8.150 nan 0.000 0.416 65 V N -2.419 117.128 119.914 -0.612 0.000 3.114 65 V HA 1.029 5.149 4.120 0.000 0.000 0.308 65 V C 0.300 176.311 176.094 -0.139 0.000 1.168 65 V CA 0.187 62.251 62.300 -0.393 0.000 1.015 65 V CB 0.877 32.601 31.823 -0.164 0.000 1.050 65 V HN 2.899 nan 8.190 nan 0.000 0.433 66 G N 1.427 110.268 108.800 0.069 0.000 2.295 66 G HA2 -0.016 3.944 3.960 0.000 0.000 0.195 66 G HA3 -0.016 3.944 3.960 0.000 0.000 0.195 66 G C -0.673 174.428 174.900 0.336 0.000 1.269 66 G CA -0.197 45.017 45.100 0.190 0.000 1.170 66 G HN 1.169 nan 8.290 nan 0.000 0.511 67 K N 0.247 120.797 120.400 0.249 0.000 2.339 67 K HA 0.444 4.764 4.320 0.000 0.000 0.286 67 K C 1.183 177.836 176.600 0.089 0.000 1.050 67 K CA -0.247 56.128 56.287 0.147 0.000 0.956 67 K CB 0.445 32.948 32.500 0.004 0.000 0.990 67 K HN 0.567 nan 8.250 nan 0.000 0.475 68 Y N 5.706 125.905 120.300 -0.168 0.000 2.006 68 Y HA -0.413 4.137 4.550 0.000 0.000 0.266 68 Y C 1.933 177.342 175.900 -0.819 0.000 1.133 68 Y CA 2.707 60.353 58.100 -0.757 0.000 1.098 68 Y CB -0.368 37.882 38.460 -0.350 0.000 0.969 68 Y HN 0.908 nan 8.280 nan 0.000 0.482 69 N N 0.583 119.033 118.700 -0.416 0.000 2.133 69 N HA -0.269 4.471 4.740 0.000 0.000 0.193 69 N C 1.366 176.587 175.510 -0.483 0.000 1.012 69 N CA 2.297 55.086 53.050 -0.437 0.000 0.871 69 N CB -0.834 37.554 38.487 -0.166 0.000 1.011 69 N HN 0.684 nan 8.380 nan 0.000 0.435 70 E N 0.507 120.409 120.200 -0.497 0.000 2.016 70 E HA -0.115 4.235 4.350 0.000 0.000 0.190 70 E C 2.048 178.443 176.600 -0.342 0.000 0.985 70 E CA 1.273 57.279 56.400 -0.656 0.000 0.802 70 E CB -0.508 28.563 29.700 -1.048 0.000 0.762 70 E HN 0.616 nan 8.360 nan 0.000 0.448 71 F N 2.181 122.032 119.950 -0.164 0.000 2.365 71 F HA 0.009 4.536 4.527 0.000 0.000 0.300 71 F C 2.044 177.853 175.800 0.016 0.000 1.090 71 F CA 1.067 59.085 58.000 0.029 0.000 1.408 71 F CB -0.421 38.633 39.000 0.090 0.000 1.060 71 F HN -0.084 nan 8.300 nan 0.000 0.534 72 E N 1.445 121.254 120.200 -0.651 0.000 2.047 72 E HA -0.200 4.150 4.350 0.000 0.000 0.191 72 E C 1.797 178.247 176.600 -0.250 0.000 0.987 72 E CA 1.876 57.930 56.400 -0.577 0.000 0.799 72 E CB -0.564 28.465 29.700 -1.119 0.000 0.752 72 E HN 0.336 nan 8.360 nan 0.000 0.449 73 N N 0.348 118.935 118.700 -0.189 0.000 2.036 73 N HA -0.172 4.568 4.740 0.000 0.000 0.195 73 N C 1.886 177.433 175.510 0.061 0.000 1.037 73 N CA 1.599 54.628 53.050 -0.035 0.000 0.855 73 N CB -0.516 38.009 38.487 0.062 0.000 1.033 73 N HN 0.232 nan 8.380 nan 0.000 0.423 74 L N 0.484 121.820 121.223 0.188 0.000 2.127 74 L HA -0.132 4.208 4.340 0.000 0.000 0.211 74 L C 2.631 179.632 176.870 0.218 0.000 1.089 74 L CA 0.948 55.990 54.840 0.336 0.000 0.757 74 L CB -0.315 42.020 42.059 0.460 0.000 0.899 74 L HN 0.196 nan 8.230 nan 0.000 0.434 75 R N 0.552 120.987 120.500 -0.110 0.000 2.070 75 R HA -0.151 4.189 4.340 0.000 0.000 0.233 75 R C 2.463 178.574 176.300 -0.315 0.000 1.137 75 R CA 1.604 57.289 56.100 -0.691 0.000 0.945 75 R CB -0.171 29.700 30.300 -0.715 0.000 0.845 75 R HN 0.366 nan 8.270 nan 0.000 0.430 76 R N -0.041 120.356 120.500 -0.171 0.000 2.080 76 R HA -0.103 4.237 4.340 0.000 0.000 0.236 76 R C 2.352 178.619 176.300 -0.056 0.000 1.137 76 R CA 1.399 57.436 56.100 -0.105 0.000 0.943 76 R CB -0.730 29.524 30.300 -0.076 0.000 0.846 76 R HN 0.251 nan 8.270 nan 0.000 0.431 77 A N 1.124 123.936 122.820 -0.013 0.000 2.009 77 A HA -0.197 4.123 4.320 0.000 0.000 0.222 77 A C 2.389 179.948 177.584 -0.042 0.000 1.175 77 A CA 2.150 54.183 52.037 -0.006 0.000 0.651 77 A CB -1.181 17.840 19.000 0.034 0.000 0.815 77 A HN 0.541 nan 8.150 nan 0.000 0.459 78 G N -0.160 108.622 108.800 -0.029 0.000 2.404 78 G HA2 -0.047 3.913 3.960 0.000 0.000 0.213 78 G HA3 -0.047 3.913 3.960 0.000 0.000 0.213 78 G C 1.411 176.309 174.900 -0.003 0.000 1.189 78 G CA 0.860 45.928 45.100 -0.053 0.000 0.796 78 G HN 0.358 nan 8.290 nan 0.000 0.532 79 I N 1.216 121.771 120.570 -0.026 0.000 2.113 79 I HA -0.199 3.971 4.170 0.000 0.000 0.242 79 I C 2.948 179.073 176.117 0.012 0.000 1.064 79 I CA 0.994 62.291 61.300 -0.004 0.000 1.320 79 I CB -1.485 36.488 38.000 -0.045 0.000 1.028 79 I HN 0.028 nan 8.210 nan 0.000 0.406 80 V N 0.620 120.532 119.914 -0.003 0.000 2.220 80 V HA -0.342 3.778 4.120 0.000 0.000 0.246 80 V C 2.622 178.719 176.094 0.005 0.000 1.049 80 V CA 2.440 64.739 62.300 -0.001 0.000 1.003 80 V CB -1.095 30.725 31.823 -0.004 0.000 0.634 80 V HN 0.441 nan 8.190 nan 0.000 0.444 81 H N 0.488 119.504 119.070 -0.089 0.000 2.357 81 H HA -0.222 4.334 4.556 0.000 0.000 0.296 81 H C 2.102 177.358 175.328 -0.120 0.000 1.108 81 H CA 2.249 58.232 56.048 -0.108 0.000 1.273 81 H CB -0.354 29.310 29.762 -0.163 0.000 1.367 81 H HN 0.399 nan 8.280 nan 0.000 0.498 82 A N 0.315 123.056 122.820 -0.132 0.000 1.858 82 A HA -0.193 4.127 4.320 0.000 0.000 0.216 82 A C 2.261 179.628 177.584 -0.362 0.000 1.190 82 A CA 1.816 53.663 52.037 -0.318 0.000 0.617 82 A CB -0.654 18.211 19.000 -0.226 0.000 0.827 82 A HN 0.527 nan 8.150 nan 0.000 0.443 83 D N -0.771 119.577 120.400 -0.086 0.000 2.116 83 D HA -0.164 4.476 4.640 0.000 0.000 0.193 83 D C 1.970 178.275 176.300 0.008 0.000 0.998 83 D CA 1.233 55.273 54.000 0.066 0.000 0.836 83 D CB -0.290 40.559 40.800 0.082 0.000 0.951 83 D HN 0.201 nan 8.370 nan 0.000 0.449 84 M N 0.316 119.880 119.600 -0.060 0.000 2.073 84 M HA -0.156 4.324 4.480 0.000 0.000 0.258 84 M C 2.220 178.495 176.300 -0.041 0.000 1.070 84 M CA 1.439 56.714 55.300 -0.041 0.000 1.103 84 M CB -0.727 31.816 32.600 -0.094 0.000 1.321 84 M HN -0.022 nan 8.290 nan 0.000 0.405 85 R N -0.949 119.460 120.500 -0.151 0.000 2.091 85 R HA -0.125 4.215 4.340 0.000 0.000 0.238 85 R C 2.278 178.619 176.300 0.067 0.000 1.136 85 R CA 1.480 57.557 56.100 -0.039 0.000 0.959 85 R CB -0.836 29.350 30.300 -0.190 0.000 0.856 85 R HN 0.561 nan 8.270 nan 0.000 0.437 86 G N -0.169 108.613 108.800 -0.030 0.000 2.421 86 G HA2 -0.333 3.627 3.960 0.000 0.000 0.216 86 G HA3 -0.333 3.627 3.960 0.000 0.000 0.216 86 G C 1.203 176.198 174.900 0.159 0.000 1.171 86 G CA 0.748 45.908 45.100 0.100 0.000 0.775 86 G HN 0.322 nan 8.290 nan 0.000 0.543 87 Y N 2.126 122.434 120.300 0.013 0.000 2.114 87 Y HA -0.138 4.412 4.550 0.000 0.000 0.284 87 Y C 3.125 178.979 175.900 -0.077 0.000 1.143 87 Y CA 1.817 59.907 58.100 -0.016 0.000 1.135 87 Y CB -0.410 38.031 38.460 -0.032 0.000 0.980 87 Y HN 0.224 nan 8.280 nan 0.000 0.499 88 S N -0.869 114.744 115.700 -0.145 0.000 2.419 88 S HA -0.120 4.350 4.470 0.000 0.000 0.233 88 S C 0.620 174.854 174.600 -0.608 0.000 1.016 88 S CA 1.552 59.480 58.200 -0.454 0.000 0.974 88 S CB -0.280 62.591 63.200 -0.548 0.000 0.786 88 S HN 0.548 nan 8.310 nan 0.000 0.492 89 Y N -0.050 120.192 120.300 -0.096 0.000 2.725 89 Y HA 0.517 5.067 4.550 0.000 0.000 0.112 89 Y C -0.069 175.797 175.900 -0.056 0.000 0.888 89 Y CA -0.890 57.165 58.100 -0.076 0.000 1.840 89 Y CB 0.324 38.747 38.460 -0.062 0.000 1.177 89 Y HN -0.016 nan 8.280 nan 0.000 0.263 90 D N -1.214 119.303 120.400 0.196 0.000 2.753 90 D HA 0.318 4.958 4.640 0.000 0.000 0.224 90 D C 0.068 176.449 176.300 0.136 0.000 1.213 90 D CA -0.540 53.530 54.000 0.116 0.000 0.833 90 D CB 1.662 42.511 40.800 0.082 0.000 1.607 90 D HN 0.198 nan 8.370 nan 0.000 0.463 91 R N 1.232 121.834 120.500 0.171 0.000 2.139 91 R HA -0.120 4.220 4.340 0.000 0.000 0.243 91 R C 1.492 177.930 176.300 0.230 0.000 1.145 91 R CA 1.110 57.382 56.100 0.287 0.000 0.976 91 R CB -0.012 30.446 30.300 0.264 0.000 0.866 91 R HN 0.277 nan 8.270 nan 0.000 0.449 92 R N 0.459 121.038 120.500 0.132 0.000 2.316 92 R HA -0.041 4.299 4.340 0.000 0.000 0.202 92 R C 0.920 177.249 176.300 0.048 0.000 1.029 92 R CA 0.829 56.984 56.100 0.092 0.000 1.018 92 R CB 0.155 30.492 30.300 0.061 0.000 0.888 92 R HN 0.276 nan 8.270 nan 0.000 0.471 93 D N -0.271 120.143 120.400 0.023 0.000 2.339 93 D HA 0.003 4.643 4.640 0.000 0.000 0.217 93 D C -0.278 175.970 176.300 -0.087 0.000 1.050 93 D CA 0.335 54.300 54.000 -0.058 0.000 0.856 93 D CB 0.604 41.323 40.800 -0.135 0.000 0.922 93 D HN -0.038 nan 8.370 nan 0.000 0.518 94 V N 2.278 122.152 119.914 -0.066 0.000 2.470 94 V HA 0.130 4.250 4.120 0.000 0.000 0.276 94 V C 0.760 176.825 176.094 -0.048 0.000 1.040 94 V CA 0.125 62.331 62.300 -0.156 0.000 1.008 94 V CB 0.939 32.504 31.823 -0.430 0.000 0.990 94 V HN 0.144 nan 8.190 nan 0.000 0.477 95 T N 1.451 115.974 114.554 -0.051 0.000 2.907 95 T HA 0.568 4.918 4.350 0.000 0.000 0.292 95 T C 1.188 175.896 174.700 0.013 0.000 1.043 95 T CA -0.020 62.083 62.100 0.006 0.000 1.003 95 T CB 1.905 70.770 68.868 -0.005 0.000 1.084 95 T HN 0.589 nan 8.240 nan 0.000 0.483 96 G N 1.249 110.092 108.800 0.072 0.000 2.421 96 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 96 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 96 G C 1.452 176.253 174.900 -0.165 0.000 1.171 96 G CA 0.979 46.119 45.100 0.067 0.000 0.775 96 G HN 0.884 nan 8.290 nan 0.000 0.543 97 R N 0.865 121.261 120.500 -0.173 0.000 2.119 97 R HA -0.140 4.200 4.340 0.000 0.000 0.246 97 R C 2.642 178.784 176.300 -0.263 0.000 1.146 97 R CA 2.365 58.254 56.100 -0.351 0.000 0.962 97 R CB -0.694 29.566 30.300 -0.066 0.000 0.863 97 R HN 0.310 nan 8.270 nan 0.000 0.442 98 S N 0.230 115.853 115.700 -0.130 0.000 2.343 98 S HA -0.114 4.356 4.470 0.000 0.000 0.219 98 S C 1.774 176.329 174.600 -0.075 0.000 1.033 98 S CA 1.514 59.670 58.200 -0.073 0.000 1.014 98 S CB -0.346 62.834 63.200 -0.033 0.000 0.915 98 S HN 0.207 nan 8.310 nan 0.000 0.435 99 L N 1.641 122.831 121.223 -0.055 0.000 2.083 99 L HA -0.074 4.266 4.340 0.000 0.000 0.209 99 L C 2.579 179.410 176.870 -0.064 0.000 1.083 99 L CA 1.500 56.293 54.840 -0.078 0.000 0.752 99 L CB -0.993 41.085 42.059 0.030 0.000 0.899 99 L HN 0.296 nan 8.230 nan 0.000 0.433 100 A N -0.237 122.518 122.820 -0.109 0.000 1.851 100 A HA -0.254 4.066 4.320 0.000 0.000 0.216 100 A C 2.245 179.785 177.584 -0.073 0.000 1.195 100 A CA 2.050 54.016 52.037 -0.119 0.000 0.622 100 A CB -0.767 17.837 19.000 -0.660 0.000 0.831 100 A HN 0.473 nan 8.150 nan 0.000 0.444 101 N N 0.254 118.864 118.700 -0.151 0.000 2.061 101 N HA -0.200 4.540 4.740 0.000 0.000 0.193 101 N C 1.974 177.432 175.510 -0.087 0.000 1.030 101 N CA 1.674 54.667 53.050 -0.094 0.000 0.856 101 N CB -0.569 37.863 38.487 -0.092 0.000 1.023 101 N HN 0.484 nan 8.380 nan 0.000 0.424 102 A N 0.683 123.409 122.820 -0.157 0.000 1.859 102 A HA -0.207 4.113 4.320 0.000 0.000 0.217 102 A C 2.102 179.580 177.584 -0.176 0.000 1.198 102 A CA 1.458 53.328 52.037 -0.280 0.000 0.629 102 A CB -1.360 17.293 19.000 -0.579 0.000 0.830 102 A HN 0.435 nan 8.150 nan 0.000 0.446 103 Y N -0.285 119.963 120.300 -0.085 0.000 2.151 103 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 103 Y C 2.993 178.878 175.900 -0.026 0.000 1.166 103 Y CA 0.929 59.015 58.100 -0.023 0.000 1.163 103 Y CB -0.298 38.182 38.460 0.033 0.000 0.974 103 Y HN 0.393 nan 8.280 nan 0.000 0.511 104 A N -0.156 122.741 122.820 0.129 0.000 1.908 104 A HA -0.322 3.998 4.320 0.000 0.000 0.218 104 A C 2.131 179.727 177.584 0.019 0.000 1.181 104 A CA 2.089 54.154 52.037 0.046 0.000 0.627 104 A CB -0.845 18.160 19.000 0.009 0.000 0.818 104 A HN 0.564 nan 8.150 nan 0.000 0.445 105 Q N -0.978 118.820 119.800 -0.003 0.000 2.079 105 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 105 Q C 2.113 178.109 176.000 -0.007 0.000 0.974 105 Q CA 2.012 57.804 55.803 -0.017 0.000 0.840 105 Q CB -0.225 28.486 28.738 -0.046 0.000 0.898 105 Q HN 0.675 nan 8.270 nan 0.000 0.430 106 T N 1.579 116.132 114.554 -0.002 0.000 2.674 106 T HA -0.147 4.203 4.350 0.000 0.000 0.265 106 T C 1.889 176.599 174.700 0.017 0.000 1.039 106 T CA 1.210 63.311 62.100 0.002 0.000 1.150 106 T CB -0.326 68.560 68.868 0.029 0.000 0.864 106 T HN 0.226 nan 8.240 nan 0.000 0.427 107 L N 0.756 122.020 121.223 0.070 0.000 2.083 107 L HA -0.041 4.299 4.340 0.000 0.000 0.209 107 L C 3.020 179.943 176.870 0.089 0.000 1.083 107 L CA 1.344 56.233 54.840 0.082 0.000 0.752 107 L CB -0.984 41.139 42.059 0.107 0.000 0.899 107 L HN 0.403 nan 8.230 nan 0.000 0.433 108 G N -0.943 107.888 108.800 0.051 0.000 2.440 108 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 108 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 108 G C 1.555 176.521 174.900 0.109 0.000 1.154 108 G CA 1.362 46.501 45.100 0.064 0.000 0.767 108 G HN 0.309 nan 8.290 nan 0.000 0.552 109 T N 1.364 115.949 114.554 0.052 0.000 2.770 109 T HA -0.001 4.349 4.350 0.000 0.000 0.263 109 T C 2.415 177.129 174.700 0.022 0.000 1.039 109 T CA 0.924 63.042 62.100 0.030 0.000 1.142 109 T CB -0.164 68.701 68.868 -0.006 0.000 0.868 109 T HN 0.255 nan 8.240 nan 0.000 0.435 110 I N 0.474 121.035 120.570 -0.016 0.000 2.194 110 I HA -0.185 3.985 4.170 0.000 0.000 0.246 110 I C 2.177 178.310 176.117 0.026 0.000 1.093 110 I CA 1.477 62.727 61.300 -0.084 0.000 1.355 110 I CB -0.469 37.362 38.000 -0.282 0.000 1.046 110 I HN 0.126 nan 8.210 nan 0.000 0.413 111 F N 1.729 121.673 119.950 -0.009 0.000 2.126 111 F HA -0.247 4.280 4.527 0.000 0.000 0.299 111 F C 2.579 178.401 175.800 0.037 0.000 1.096 111 F CA 2.103 60.135 58.000 0.054 0.000 1.255 111 F CB -0.481 38.569 39.000 0.083 0.000 0.997 111 F HN -0.053 nan 8.300 nan 0.000 0.479 112 T N -0.690 113.924 114.554 0.101 0.000 2.857 112 T HA -0.097 4.253 4.350 0.000 0.000 0.266 112 T C 1.611 176.283 174.700 -0.046 0.000 1.048 112 T CA 1.776 63.886 62.100 0.017 0.000 1.139 112 T CB -0.092 68.825 68.868 0.081 0.000 0.874 112 T HN 0.310 nan 8.240 nan 0.000 0.455 113 E N -0.045 120.134 120.200 -0.036 0.000 2.256 113 E HA 0.169 4.519 4.350 0.000 0.000 0.198 113 E C 0.802 177.372 176.600 -0.051 0.000 0.908 113 E CA -0.206 56.169 56.400 -0.041 0.000 0.915 113 E CB 0.185 29.870 29.700 -0.025 0.000 0.890 113 E HN 0.163 nan 8.360 nan 0.000 0.484 114 Q N 1.843 121.610 119.800 -0.055 0.000 2.414 114 Q HA -0.055 4.285 4.340 0.000 0.000 0.288 114 Q C -1.615 174.359 176.000 -0.042 0.000 1.086 114 Q CA -0.374 55.402 55.803 -0.044 0.000 0.943 114 Q CB 0.543 29.250 28.738 -0.052 0.000 1.282 114 Q HN -0.040 nan 8.270 nan 0.000 0.438 115 P HA -0.164 nan 4.420 nan 0.000 0.215 115 P C -0.534 176.751 177.300 -0.025 0.000 1.157 115 P CA 1.470 64.557 63.100 -0.021 0.000 0.863 115 P CB 0.249 31.948 31.700 -0.003 0.000 0.787 116 K N 0.667 121.073 120.400 0.011 0.000 2.292 116 K HA 0.355 4.675 4.320 0.000 0.000 0.257 116 K C -2.476 174.168 176.600 0.073 0.000 0.940 116 K CA -2.727 53.574 56.287 0.024 0.000 0.811 116 K CB 2.046 34.576 32.500 0.050 0.000 1.120 116 K HN -0.118 nan 8.250 nan 0.000 0.428 117 P HA -0.043 nan 4.420 nan 0.000 0.271 117 P C -0.934 176.578 177.300 0.353 0.000 1.233 117 P CA -0.182 63.014 63.100 0.159 0.000 0.789 117 P CB 0.377 32.148 31.700 0.119 0.000 0.951 118 Y N 0.515 120.938 120.300 0.205 0.000 2.436 118 Y HA 0.096 4.646 4.550 0.000 0.000 0.343 118 Y C 1.188 177.204 175.900 0.193 0.000 1.008 118 Y CA -0.376 57.830 58.100 0.178 0.000 1.241 118 Y CB -0.033 38.539 38.460 0.187 0.000 1.153 118 Y HN 0.362 nan 8.280 nan 0.000 0.521 119 E N 3.515 123.822 120.200 0.179 0.000 2.222 119 E HA 0.268 4.618 4.350 0.000 0.000 0.312 119 E C -0.861 175.828 176.600 0.148 0.000 1.263 119 E CA -0.071 56.397 56.400 0.113 0.000 1.356 119 E CB 0.057 29.786 29.700 0.050 0.000 1.180 119 E HN 0.202 nan 8.360 nan 0.000 0.494 120 V N 1.188 121.240 119.914 0.229 0.000 3.007 120 V HA 0.404 4.524 4.120 0.000 0.000 0.311 120 V C -0.499 175.703 176.094 0.180 0.000 1.120 120 V CA -0.930 61.498 62.300 0.213 0.000 0.980 120 V CB 2.546 34.531 31.823 0.270 0.000 1.033 120 V HN 0.347 nan 8.190 nan 0.000 0.429 121 E N 1.915 122.151 120.200 0.060 0.000 2.290 121 E HA 0.701 5.051 4.350 0.000 0.000 0.274 121 E C -1.857 174.662 176.600 -0.135 0.000 0.889 121 E CA -0.446 55.953 56.400 -0.002 0.000 0.760 121 E CB 2.014 31.719 29.700 0.008 0.000 1.206 121 E HN 0.628 nan 8.360 nan 0.000 0.419 122 I N 2.570 123.035 120.570 -0.175 0.000 2.646 122 I HA 0.473 4.643 4.170 0.000 0.000 0.299 122 I C -0.836 175.121 176.117 -0.266 0.000 1.036 122 I CA -1.123 59.969 61.300 -0.347 0.000 1.074 122 I CB 2.043 39.765 38.000 -0.463 0.000 1.258 122 I HN 0.534 nan 8.210 nan 0.000 0.430 123 C N 5.830 124.931 119.300 -0.331 0.000 2.364 123 C HA 0.689 5.149 4.460 0.000 0.000 0.324 123 C C -0.563 174.415 174.990 -0.021 0.000 1.234 123 C CA -0.288 58.660 59.018 -0.116 0.000 1.417 123 C CB 0.691 28.400 27.740 -0.051 0.000 2.101 123 C HN 0.524 nan 8.230 nan 0.000 0.466 124 V N 5.929 125.928 119.914 0.142 0.000 2.370 124 V HA 0.741 4.861 4.120 0.000 0.000 0.283 124 V C 0.522 176.817 176.094 0.335 0.000 1.023 124 V CA -0.093 62.374 62.300 0.278 0.000 0.857 124 V CB 1.331 33.335 31.823 0.302 0.000 0.985 124 V HN 1.082 nan 8.190 nan 0.000 0.443 125 A N 4.439 127.489 122.820 0.384 0.000 2.331 125 A HA 0.801 5.121 4.320 0.000 0.000 0.320 125 A C -0.436 177.348 177.584 0.334 0.000 1.138 125 A CA -0.559 51.690 52.037 0.353 0.000 0.790 125 A CB 1.148 20.411 19.000 0.439 0.000 1.206 125 A HN 0.846 nan 8.150 nan 0.000 0.470 126 E N 1.251 121.607 120.200 0.260 0.000 2.244 126 E HA 0.669 5.019 4.350 0.000 0.000 0.266 126 E C -1.859 174.839 176.600 0.164 0.000 0.914 126 E CA -0.683 55.851 56.400 0.223 0.000 0.794 126 E CB 2.187 32.020 29.700 0.220 0.000 1.210 126 E HN 0.658 nan 8.360 nan 0.000 0.414 127 V N 3.488 123.489 119.914 0.144 0.000 2.610 127 V HA 0.556 4.676 4.120 0.000 0.000 0.298 127 V C 0.119 176.260 176.094 0.078 0.000 1.067 127 V CA 0.075 62.432 62.300 0.095 0.000 0.894 127 V CB 1.181 33.055 31.823 0.086 0.000 1.015 127 V HN 0.870 nan 8.190 nan 0.000 0.432 128 G N 5.495 114.328 108.800 0.056 0.000 2.905 128 G HA2 0.027 3.987 3.960 0.000 0.000 0.233 128 G HA3 0.027 3.987 3.960 0.000 0.000 0.233 128 G C 0.082 175.009 174.900 0.045 0.000 1.243 128 G CA -0.025 45.104 45.100 0.048 0.000 0.856 128 G HN 0.951 nan 8.290 nan 0.000 0.594 129 R N -0.621 119.905 120.500 0.043 0.000 2.738 129 R HA 0.208 4.548 4.340 0.000 0.000 0.268 129 R C 1.900 178.216 176.300 0.027 0.000 1.062 129 R CA -0.071 56.053 56.100 0.039 0.000 1.158 129 R CB 0.540 30.863 30.300 0.038 0.000 1.046 129 R HN 0.300 nan 8.270 nan 0.000 0.493 130 V N 1.583 121.512 119.914 0.024 0.000 2.242 130 V HA -0.368 3.752 4.120 0.000 0.000 0.257 130 V C 1.994 178.094 176.094 0.011 0.000 1.073 130 V CA 2.416 64.726 62.300 0.016 0.000 1.058 130 V CB -1.324 30.508 31.823 0.016 0.000 0.664 130 V HN 1.069 nan 8.190 nan 0.000 0.451 131 G N -1.315 107.493 108.800 0.012 0.000 2.456 131 G HA2 -0.152 3.808 3.960 0.000 0.000 0.213 131 G HA3 -0.152 3.808 3.960 0.000 0.000 0.213 131 G C 0.934 175.839 174.900 0.009 0.000 1.215 131 G CA 0.764 45.870 45.100 0.009 0.000 0.805 131 G HN 0.580 nan 8.290 nan 0.000 0.537 132 S N 1.877 117.584 115.700 0.012 0.000 2.952 132 S HA -0.010 4.460 4.470 0.000 0.000 0.351 132 S C -0.662 173.943 174.600 0.009 0.000 1.211 132 S CA 0.189 58.396 58.200 0.012 0.000 1.002 132 S CB 0.815 64.026 63.200 0.018 0.000 0.702 132 S HN 0.277 nan 8.310 nan 0.000 0.495 133 P HA 0.093 nan 4.420 nan 0.000 0.249 133 P C -0.043 177.260 177.300 0.006 0.000 1.229 133 P CA -0.088 63.015 63.100 0.004 0.000 0.788 133 P CB 0.125 31.828 31.700 0.005 0.000 1.072 134 K N 2.051 122.457 120.400 0.011 0.000 2.485 134 K HA 0.268 4.588 4.320 0.000 0.000 0.277 134 K C -0.180 176.428 176.600 0.013 0.000 0.990 134 K CA -0.016 56.279 56.287 0.014 0.000 0.994 134 K CB -0.179 32.333 32.500 0.020 0.000 0.906 134 K HN 0.005 nan 8.250 nan 0.000 0.488 135 A N 6.401 129.230 122.820 0.015 0.000 2.327 135 A HA 0.437 4.757 4.320 0.000 0.000 0.283 135 A C -2.101 175.494 177.584 0.019 0.000 1.127 135 A CA -1.472 50.575 52.037 0.017 0.000 0.810 135 A CB -0.334 18.685 19.000 0.030 0.000 1.066 135 A HN 0.795 nan 8.150 nan 0.000 0.492 136 P HA 0.056 nan 4.420 nan 0.000 0.269 136 P C -0.699 176.609 177.300 0.014 0.000 1.205 136 P CA 0.306 63.422 63.100 0.028 0.000 0.780 136 P CB 0.478 32.191 31.700 0.022 0.000 0.858 137 Q N 0.628 120.439 119.800 0.019 0.000 2.397 137 Q HA 0.652 4.992 4.340 0.000 0.000 0.275 137 Q C -1.799 174.167 176.000 -0.057 0.000 1.090 137 Q CA -0.667 55.103 55.803 -0.055 0.000 0.809 137 Q CB 1.339 30.057 28.738 -0.034 0.000 1.362 137 Q HN 0.229 nan 8.270 nan 0.000 0.431 138 L N 2.604 123.696 121.223 -0.219 0.000 2.354 138 L HA 0.643 4.983 4.340 0.000 0.000 0.264 138 L C -1.492 175.158 176.870 -0.367 0.000 1.008 138 L CA -0.428 54.317 54.840 -0.159 0.000 0.819 138 L CB 2.033 44.006 42.059 -0.143 0.000 1.339 138 L HN 0.722 nan 8.230 nan 0.000 0.420 139 Y N 0.814 121.110 120.300 -0.007 0.000 2.504 139 Y HA 0.663 5.213 4.550 0.000 0.000 0.344 139 Y C -0.388 175.493 175.900 -0.033 0.000 1.023 139 Y CA -0.751 57.341 58.100 -0.013 0.000 1.020 139 Y CB 2.292 40.769 38.460 0.029 0.000 1.282 139 Y HN 0.374 nan 8.280 nan 0.000 0.454 140 R N 2.780 123.344 120.500 0.106 0.000 2.561 140 R HA 0.753 5.093 4.340 0.000 0.000 0.297 140 R C -2.095 174.211 176.300 0.011 0.000 0.969 140 R CA -0.765 55.345 56.100 0.016 0.000 0.879 140 R CB 1.189 31.467 30.300 -0.037 0.000 1.178 140 R HN 0.671 nan 8.270 nan 0.000 0.445 141 I N 2.531 123.085 120.570 -0.027 0.000 2.509 141 I HA 0.332 4.502 4.170 0.000 0.000 0.293 141 I C 0.335 176.410 176.117 -0.070 0.000 1.020 141 I CA -0.441 60.837 61.300 -0.036 0.000 1.088 141 I CB 2.145 40.142 38.000 -0.006 0.000 1.267 141 I HN 0.623 nan 8.210 nan 0.000 0.430 142 T N 0.827 115.309 114.554 -0.121 0.000 2.952 142 T HA 0.353 4.703 4.350 0.000 0.000 0.286 142 T C 1.099 175.665 174.700 -0.224 0.000 1.024 142 T CA -0.507 61.484 62.100 -0.181 0.000 1.029 142 T CB 0.706 69.362 68.868 -0.353 0.000 1.094 142 T HN 0.621 nan 8.240 nan 0.000 0.515 143 Y N 0.622 120.907 120.300 -0.026 0.000 2.348 143 Y HA -0.151 4.399 4.550 0.000 0.000 0.285 143 Y C 1.555 177.364 175.900 -0.153 0.000 1.173 143 Y CA 1.548 59.662 58.100 0.023 0.000 1.263 143 Y CB -1.005 37.516 38.460 0.102 0.000 0.974 143 Y HN 0.684 nan 8.280 nan 0.000 0.547 144 D N -0.497 119.359 120.400 -0.907 0.000 2.349 144 D HA 0.164 4.804 4.640 0.000 0.000 0.214 144 D C 1.454 177.481 176.300 -0.454 0.000 1.063 144 D CA 0.490 53.870 54.000 -1.034 0.000 0.847 144 D CB 0.016 40.051 40.800 -1.274 0.000 0.933 144 D HN 0.521 nan 8.370 nan 0.000 0.513 145 G N -0.011 108.615 108.800 -0.291 0.000 2.356 145 G HA2 -0.153 3.807 3.960 0.000 0.000 0.233 145 G HA3 -0.153 3.807 3.960 0.000 0.000 0.233 145 G C -0.293 174.521 174.900 -0.144 0.000 1.105 145 G CA 0.016 45.032 45.100 -0.140 0.000 0.861 145 G HN 0.352 nan 8.290 nan 0.000 0.493 146 S N -0.385 115.207 115.700 -0.181 0.000 2.532 146 S HA 0.872 5.342 4.470 0.000 0.000 0.301 146 S C 0.252 174.801 174.600 -0.085 0.000 1.083 146 S CA -0.280 57.836 58.200 -0.140 0.000 1.025 146 S CB 1.910 64.995 63.200 -0.192 0.000 1.056 146 S HN 1.170 nan 8.310 nan 0.000 0.494 147 I N -0.461 120.083 120.570 -0.042 0.000 2.865 147 I HA 0.920 5.090 4.170 0.000 0.000 0.302 147 I C -0.957 175.168 176.117 0.013 0.000 1.140 147 I CA -1.341 59.965 61.300 0.010 0.000 1.021 147 I CB 1.984 40.027 38.000 0.071 0.000 1.233 147 I HN 0.477 nan 8.210 nan 0.000 0.427 148 V N 0.158 120.084 119.914 0.020 0.000 3.078 148 V HA 0.635 4.755 4.120 0.000 0.000 0.311 148 V C -1.517 174.533 176.094 -0.072 0.000 1.138 148 V CA -0.533 61.747 62.300 -0.034 0.000 1.007 148 V CB 2.123 33.897 31.823 -0.081 0.000 1.045 148 V HN 0.884 nan 8.190 nan 0.000 0.432 149 D N 0.544 120.842 120.400 -0.169 0.000 2.458 149 D HA 0.384 5.024 4.640 0.000 0.000 0.258 149 D C -0.362 175.732 176.300 -0.343 0.000 1.134 149 D CA -0.213 53.567 54.000 -0.367 0.000 0.915 149 D CB 1.698 42.267 40.800 -0.385 0.000 1.028 149 D HN 0.645 nan 8.370 nan 0.000 0.508 150 E N 0.783 120.781 120.200 -0.337 0.000 2.313 150 E HA 0.117 4.467 4.350 0.000 0.000 0.276 150 E C 0.653 177.047 176.600 -0.343 0.000 1.031 150 E CA -0.016 56.172 56.400 -0.353 0.000 0.857 150 E CB 1.321 30.806 29.700 -0.359 0.000 1.040 150 E HN 0.289 nan 8.360 nan 0.000 0.408 151 Q N 1.781 121.353 119.800 -0.380 0.000 2.281 151 Q HA 0.097 4.437 4.340 0.000 0.000 0.215 151 Q C 0.471 176.399 176.000 -0.120 0.000 0.867 151 Q CA 0.235 55.877 55.803 -0.270 0.000 0.940 151 Q CB 0.585 29.151 28.738 -0.287 0.000 1.111 151 Q HN 0.680 nan 8.270 nan 0.000 0.513 152 H N -1.070 117.808 119.070 -0.319 0.000 2.317 152 H HA 0.185 4.741 4.556 0.000 0.000 0.291 152 H C -0.106 174.930 175.328 -0.486 0.000 0.999 152 H CA 0.016 55.766 56.048 -0.496 0.000 1.336 152 H CB 0.909 30.249 29.762 -0.703 0.000 1.485 152 H HN 0.060 nan 8.280 nan 0.000 0.597 153 F N -0.796 118.968 119.950 -0.309 0.000 2.713 153 F HA 0.643 5.170 4.527 0.000 0.000 0.311 153 F C -1.973 173.720 175.800 -0.177 0.000 1.141 153 F CA -1.318 56.527 58.000 -0.259 0.000 0.939 153 F CB 1.265 40.081 39.000 -0.306 0.000 1.325 153 F HN -0.277 nan 8.300 nan 0.000 0.453 154 V N 2.154 122.106 119.914 0.065 0.000 2.686 154 V HA 0.716 4.836 4.120 0.000 0.000 0.306 154 V C -1.071 175.080 176.094 0.096 0.000 1.065 154 V CA -0.779 61.524 62.300 0.005 0.000 0.894 154 V CB 1.861 33.644 31.823 -0.067 0.000 1.004 154 V HN 0.836 nan 8.190 nan 0.000 0.424 155 V N 6.085 126.056 119.914 0.094 0.000 2.680 155 V HA 0.772 4.892 4.120 0.000 0.000 0.309 155 V C -0.269 175.839 176.094 0.023 0.000 1.052 155 V CA -0.429 61.912 62.300 0.069 0.000 0.908 155 V CB 1.785 33.666 31.823 0.096 0.000 1.001 155 V HN 0.983 nan 8.190 nan 0.000 0.431 156 M N 2.409 122.012 119.600 0.005 0.000 2.562 156 M HA 0.848 5.328 4.480 0.000 0.000 0.281 156 M C -0.350 175.943 176.300 -0.013 0.000 1.195 156 M CA -0.356 54.940 55.300 -0.007 0.000 0.888 156 M CB 2.237 34.818 32.600 -0.032 0.000 1.731 156 M HN 1.297 nan 8.290 nan 0.000 0.493 157 G N 0.348 109.145 108.800 -0.005 0.000 2.788 157 G HA2 0.449 4.409 3.960 0.000 0.000 0.686 157 G HA3 0.449 4.409 3.960 0.000 0.000 0.686 157 G C 0.120 175.024 174.900 0.006 0.000 1.147 157 G CA -0.059 45.038 45.100 -0.004 0.000 0.755 157 G HN 2.618 nan 8.290 nan 0.000 0.634 158 G N 0.372 109.178 108.800 0.010 0.000 2.574 158 G HA2 0.264 4.224 3.960 0.000 0.000 0.282 158 G HA3 0.264 4.224 3.960 0.000 0.000 0.282 158 G C 0.767 175.675 174.900 0.012 0.000 1.257 158 G CA 1.242 46.349 45.100 0.011 0.000 0.956 158 G HN 2.769 nan 8.290 nan 0.000 0.560 159 T N -2.111 112.449 114.554 0.010 0.000 2.727 159 T HA 0.550 4.900 4.350 0.000 0.000 0.298 159 T C 1.507 176.214 174.700 0.011 0.000 0.942 159 T CA 0.795 62.902 62.100 0.011 0.000 0.997 159 T CB 1.181 70.054 68.868 0.009 0.000 0.917 159 T HN 1.575 nan 8.240 nan 0.000 0.487 160 T N 0.828 115.391 114.554 0.016 0.000 2.939 160 T HA 0.001 4.351 4.350 0.000 0.000 0.254 160 T C 1.486 176.199 174.700 0.021 0.000 1.041 160 T CA 0.375 62.486 62.100 0.020 0.000 1.142 160 T CB -0.450 68.434 68.868 0.027 0.000 0.874 160 T HN 0.655 nan 8.240 nan 0.000 0.452 161 E N 2.368 122.580 120.200 0.021 0.000 2.181 161 E HA -0.204 4.146 4.350 0.000 0.000 0.225 161 E C -0.341 176.268 176.600 0.015 0.000 1.073 161 E CA 2.213 58.625 56.400 0.020 0.000 0.916 161 E CB -1.273 28.437 29.700 0.016 0.000 0.793 161 E HN 0.532 nan 8.360 nan 0.000 0.472 162 P HA -0.130 nan 4.420 nan 0.000 0.215 162 P C 1.646 178.939 177.300 -0.011 0.000 1.157 162 P CA 1.449 64.548 63.100 -0.002 0.000 0.859 162 P CB -0.161 31.537 31.700 -0.004 0.000 0.786 163 I N 0.015 120.578 120.570 -0.012 0.000 2.286 163 I HA -0.216 3.954 4.170 0.000 0.000 0.248 163 I C 2.695 178.789 176.117 -0.038 0.000 1.115 163 I CA 1.309 62.591 61.300 -0.031 0.000 1.392 163 I CB -0.951 37.035 38.000 -0.022 0.000 1.065 163 I HN -0.083 nan 8.210 nan 0.000 0.418 164 A N 1.479 124.306 122.820 0.011 0.000 1.851 164 A HA -0.260 4.060 4.320 0.000 0.000 0.216 164 A C 2.519 180.128 177.584 0.041 0.000 1.195 164 A CA 2.925 55.003 52.037 0.069 0.000 0.622 164 A CB -1.382 17.673 19.000 0.092 0.000 0.831 164 A HN 0.511 nan 8.150 nan 0.000 0.444 165 T N -1.558 113.012 114.554 0.027 0.000 2.746 165 T HA -0.009 4.341 4.350 0.000 0.000 0.267 165 T C 1.981 176.665 174.700 -0.027 0.000 1.039 165 T CA 1.862 63.973 62.100 0.019 0.000 1.142 165 T CB -0.845 68.033 68.868 0.016 0.000 0.866 165 T HN 0.726 nan 8.240 nan 0.000 0.444 166 A N 1.641 124.429 122.820 -0.052 0.000 1.986 166 A HA -0.059 4.261 4.320 0.000 0.000 0.220 166 A C 2.458 179.958 177.584 -0.139 0.000 1.171 166 A CA 1.909 53.900 52.037 -0.077 0.000 0.640 166 A CB -0.677 18.279 19.000 -0.075 0.000 0.811 166 A HN 0.471 nan 8.150 nan 0.000 0.451 167 M N -1.915 117.538 119.600 -0.244 0.000 2.299 167 M HA 0.061 4.541 4.480 0.000 0.000 0.264 167 M C 2.161 178.232 176.300 -0.383 0.000 1.095 167 M CA 1.053 56.044 55.300 -0.516 0.000 1.165 167 M CB -1.057 30.866 32.600 -1.128 0.000 1.349 167 M HN 0.523 nan 8.290 nan 0.000 0.446 168 R N 1.195 121.623 120.500 -0.122 0.000 2.153 168 R HA -0.183 4.157 4.340 0.000 0.000 0.252 168 R C -0.054 176.315 176.300 0.114 0.000 1.158 168 R CA 1.496 57.698 56.100 0.171 0.000 0.975 168 R CB 0.078 30.473 30.300 0.157 0.000 0.871 168 R HN 0.431 nan 8.270 nan 0.000 0.450 169 E N -1.074 119.144 120.200 0.029 0.000 3.303 169 E HA 0.108 4.458 4.350 0.000 0.000 0.215 169 E C -0.625 175.969 176.600 -0.011 0.000 1.181 169 E CA -0.176 56.239 56.400 0.026 0.000 0.998 169 E CB 1.456 31.167 29.700 0.018 0.000 1.312 169 E HN 0.120 nan 8.360 nan 0.000 0.412 170 S N 0.842 116.536 115.700 -0.010 0.000 2.284 170 S HA -0.031 4.439 4.470 0.000 0.000 0.213 170 S C -0.899 173.686 174.600 -0.025 0.000 0.861 170 S CA -0.477 57.699 58.200 -0.042 0.000 1.663 170 S CB -0.034 63.118 63.200 -0.081 0.000 1.253 170 S HN 0.444 nan 8.310 nan 0.000 0.584 171 Y N 2.757 122.990 120.300 -0.112 0.000 2.334 171 Y HA 0.799 5.349 4.550 0.000 0.000 0.328 171 Y C -0.088 175.766 175.900 -0.075 0.000 1.130 171 Y CA -0.241 57.803 58.100 -0.092 0.000 1.163 171 Y CB 0.912 39.356 38.460 -0.026 0.000 1.207 171 Y HN 0.257 nan 8.280 nan 0.000 0.471 172 R N 2.878 122.764 120.500 -1.023 0.000 2.680 172 R HA 0.706 5.046 4.340 0.000 0.000 0.269 172 R C -1.186 174.589 176.300 -0.875 0.000 1.026 172 R CA -0.906 54.748 56.100 -0.743 0.000 0.889 172 R CB 1.730 31.824 30.300 -0.344 0.000 1.241 172 R HN 0.844 nan 8.270 nan 0.000 0.463 173 A N 0.768 123.296 122.820 -0.487 0.000 2.386 173 A HA 0.181 4.501 4.320 0.000 0.000 0.246 173 A C 0.366 177.858 177.584 -0.153 0.000 1.089 173 A CA 0.875 52.757 52.037 -0.258 0.000 0.790 173 A CB -0.001 18.932 19.000 -0.111 0.000 1.042 173 A HN 0.975 nan 8.150 nan 0.000 0.497 174 D N -1.836 118.533 120.400 -0.053 0.000 3.059 174 D HA -0.183 4.457 4.640 0.000 0.000 0.222 174 D C -0.020 176.286 176.300 0.011 0.000 1.185 174 D CA 1.184 55.180 54.000 -0.007 0.000 0.904 174 D CB -1.440 39.349 40.800 -0.019 0.000 1.122 174 D HN 0.582 nan 8.370 nan 0.000 0.410 175 L N 1.045 122.248 121.223 -0.033 0.000 2.700 175 L HA -0.028 4.312 4.340 0.000 0.000 0.272 175 L C 0.684 177.592 176.870 0.064 0.000 1.176 175 L CA 0.211 55.025 54.840 -0.045 0.000 0.961 175 L CB 0.085 42.057 42.059 -0.145 0.000 1.249 175 L HN 0.204 nan 8.230 nan 0.000 0.487 176 D N 3.114 123.531 120.400 0.029 0.000 2.505 176 D HA -0.217 4.423 4.640 0.000 0.000 0.229 176 D C 0.903 177.195 176.300 -0.015 0.000 1.215 176 D CA 0.198 54.230 54.000 0.053 0.000 0.880 176 D CB 0.728 41.529 40.800 0.003 0.000 1.228 176 D HN 0.451 nan 8.370 nan 0.000 0.497 177 L N 2.380 123.614 121.223 0.020 0.000 1.976 177 L HA -0.105 4.235 4.340 0.000 0.000 0.209 177 L C 2.150 178.892 176.870 -0.214 0.000 1.071 177 L CA 2.286 57.010 54.840 -0.193 0.000 0.746 177 L CB -1.037 41.041 42.059 0.032 0.000 0.890 177 L HN 0.764 nan 8.230 nan 0.000 0.432 178 E N -0.466 119.675 120.200 -0.098 0.000 2.070 178 E HA -0.293 4.057 4.350 0.000 0.000 0.197 178 E C 2.007 178.544 176.600 -0.105 0.000 1.004 178 E CA 1.452 57.800 56.400 -0.086 0.000 0.805 178 E CB -0.237 29.435 29.700 -0.047 0.000 0.744 178 E HN 0.651 nan 8.360 nan 0.000 0.451 179 A N 1.347 124.106 122.820 -0.101 0.000 1.865 179 A HA -0.136 4.184 4.320 0.000 0.000 0.217 179 A C 2.463 179.967 177.584 -0.134 0.000 1.191 179 A CA 2.163 54.139 52.037 -0.100 0.000 0.623 179 A CB -0.963 17.987 19.000 -0.084 0.000 0.826 179 A HN 0.442 nan 8.150 nan 0.000 0.444 180 A N -0.564 122.137 122.820 -0.198 0.000 1.908 180 A HA -0.059 4.261 4.320 0.000 0.000 0.218 180 A C 2.222 179.677 177.584 -0.215 0.000 1.181 180 A CA 1.960 53.851 52.037 -0.243 0.000 0.627 180 A CB -1.055 17.654 19.000 -0.484 0.000 0.818 180 A HN 0.472 nan 8.150 nan 0.000 0.445 181 V N -0.146 119.635 119.914 -0.222 0.000 2.392 181 V HA -0.201 3.919 4.120 0.000 0.000 0.249 181 V C 2.742 178.772 176.094 -0.107 0.000 1.059 181 V CA 1.963 64.171 62.300 -0.154 0.000 1.051 181 V CB -1.457 30.291 31.823 -0.126 0.000 0.658 181 V HN 0.628 nan 8.190 nan 0.000 0.455 182 G N 0.208 108.948 108.800 -0.101 0.000 2.414 182 G HA2 -0.168 3.792 3.960 0.000 0.000 0.215 182 G HA3 -0.168 3.792 3.960 0.000 0.000 0.215 182 G C 1.465 176.316 174.900 -0.081 0.000 1.188 182 G CA 0.770 45.823 45.100 -0.078 0.000 0.783 182 G HN 0.336 nan 8.290 nan 0.000 0.537 183 I N 2.113 122.628 120.570 -0.091 0.000 2.181 183 I HA -0.274 3.896 4.170 0.000 0.000 0.247 183 I C 3.111 179.167 176.117 -0.101 0.000 1.081 183 I CA 1.616 62.861 61.300 -0.092 0.000 1.340 183 I CB -1.296 36.653 38.000 -0.086 0.000 1.036 183 I HN 0.284 nan 8.210 nan 0.000 0.417 184 A N -0.063 122.698 122.820 -0.099 0.000 1.878 184 A HA -0.073 4.247 4.320 0.000 0.000 0.213 184 A C 2.503 180.044 177.584 -0.073 0.000 1.192 184 A CA 1.186 53.166 52.037 -0.095 0.000 0.619 184 A CB -1.069 17.878 19.000 -0.087 0.000 0.837 184 A HN 0.221 nan 8.150 nan 0.000 0.446 185 V N 0.946 120.822 119.914 -0.063 0.000 2.688 185 V HA -0.214 3.906 4.120 0.000 0.000 0.256 185 V C 1.891 177.958 176.094 -0.045 0.000 1.084 185 V CA 2.382 64.655 62.300 -0.046 0.000 1.103 185 V CB -0.813 30.985 31.823 -0.041 0.000 0.688 185 V HN 0.557 nan 8.190 nan 0.000 0.480 186 N N 0.344 119.011 118.700 -0.055 0.000 2.305 186 N HA 0.064 4.804 4.740 0.000 0.000 0.179 186 N C 1.861 177.338 175.510 -0.055 0.000 1.019 186 N CA 1.348 54.368 53.050 -0.050 0.000 0.869 186 N CB -0.252 38.204 38.487 -0.053 0.000 1.000 186 N HN 0.512 nan 8.380 nan 0.000 0.431 187 A N 1.154 123.930 122.820 -0.073 0.000 2.076 187 A HA -0.051 4.269 4.320 0.000 0.000 0.220 187 A C 2.273 179.822 177.584 -0.058 0.000 1.160 187 A CA 0.884 52.871 52.037 -0.082 0.000 0.653 187 A CB -0.491 18.431 19.000 -0.130 0.000 0.801 187 A HN 0.188 nan 8.150 nan 0.000 0.455 188 L N -1.566 119.628 121.223 -0.048 0.000 2.102 188 L HA -0.068 4.272 4.340 0.000 0.000 0.202 188 L C 2.815 179.671 176.870 -0.024 0.000 1.076 188 L CA 0.577 55.398 54.840 -0.031 0.000 0.761 188 L CB -0.432 41.612 42.059 -0.025 0.000 0.921 188 L HN 0.277 nan 8.230 nan 0.000 0.444 189 R N 0.317 120.801 120.500 -0.026 0.000 2.112 189 R HA -0.213 4.127 4.340 0.000 0.000 0.242 189 R C 1.331 177.620 176.300 -0.019 0.000 1.137 189 R CA 1.114 57.201 56.100 -0.021 0.000 0.944 189 R CB -0.580 29.707 30.300 -0.023 0.000 0.857 189 R HN 0.385 nan 8.270 nan 0.000 0.435 190 Q N 0.482 120.268 119.800 -0.024 0.000 2.513 190 Q HA 0.218 4.558 4.340 0.000 0.000 0.227 190 Q C -0.867 175.122 176.000 -0.017 0.000 1.257 190 Q CA 0.156 55.947 55.803 -0.020 0.000 0.915 190 Q CB 0.118 28.841 28.738 -0.024 0.000 1.507 190 Q HN 0.485 nan 8.270 nan 0.000 0.543 191 G N 2.223 111.015 108.800 -0.012 0.000 2.594 191 G HA2 0.344 4.304 3.960 0.000 0.000 0.422 191 G HA3 0.344 4.304 3.960 0.000 0.000 0.422 191 G C -0.148 174.749 174.900 -0.006 0.000 1.190 191 G CA -0.415 44.680 45.100 -0.008 0.000 1.234 191 G HN 1.037 nan 8.290 nan 0.000 0.584 202 D N 0.216 120.613 120.400 -0.005 0.000 3.256 202 D HA 0.386 5.026 4.640 0.000 0.000 0.332 202 D C -0.300 175.997 176.300 -0.005 0.000 1.327 202 D CA 0.226 54.224 54.000 -0.005 0.000 0.735 202 D CB 1.221 42.016 40.800 -0.009 0.000 1.280 202 D HN 0.130 nan 8.370 nan 0.000 0.572 203 V N 0.605 120.518 119.914 -0.003 0.000 3.816 203 V HA 0.459 4.579 4.120 0.000 0.000 0.281 203 V C 1.213 177.308 176.094 0.001 0.000 1.027 203 V CA 0.446 62.745 62.300 -0.002 0.000 1.032 203 V CB 1.064 32.886 31.823 -0.001 0.000 1.226 203 V HN 0.367 nan 8.190 nan 0.000 0.448 204 A N 1.552 124.373 122.820 0.002 0.000 2.305 204 A HA 0.219 4.539 4.320 0.000 0.000 0.236 204 A C 1.036 178.627 177.584 0.012 0.000 1.392 204 A CA 0.989 53.030 52.037 0.006 0.000 1.205 204 A CB -0.802 18.201 19.000 0.006 0.000 0.881 204 A HN 0.745 nan 8.150 nan 0.000 0.558 205 S N 0.427 116.133 115.700 0.011 0.000 2.912 205 S HA 0.630 5.100 4.470 0.000 0.000 0.184 205 S C -0.248 174.363 174.600 0.019 0.000 1.390 205 S CA -0.428 57.780 58.200 0.013 0.000 1.088 205 S CB -0.828 62.376 63.200 0.007 0.000 1.284 205 S HN 0.437 nan 8.310 nan 0.000 0.502 206 L N 0.905 122.145 121.223 0.028 0.000 2.251 206 L HA 0.666 5.006 4.340 0.000 0.000 0.244 206 L C -0.482 176.426 176.870 0.064 0.000 1.095 206 L CA -1.001 53.864 54.840 0.042 0.000 0.910 206 L CB 1.750 43.830 42.059 0.036 0.000 1.516 206 L HN 0.258 nan 8.230 nan 0.000 0.429 207 E N 0.902 121.155 120.200 0.089 0.000 2.235 207 E HA 0.530 4.880 4.350 0.000 0.000 0.252 207 E C -2.003 174.674 176.600 0.129 0.000 0.886 207 E CA -0.384 56.094 56.400 0.131 0.000 0.767 207 E CB 1.927 31.735 29.700 0.180 0.000 1.205 207 E HN 0.332 nan 8.360 nan 0.000 0.421 208 V N 2.791 122.769 119.914 0.106 0.000 2.495 208 V HA 0.867 4.987 4.120 0.000 0.000 0.298 208 V C -0.197 175.944 176.094 0.078 0.000 1.031 208 V CA -0.459 61.900 62.300 0.097 0.000 0.871 208 V CB 1.304 33.160 31.823 0.055 0.000 0.988 208 V HN 0.788 nan 8.190 nan 0.000 0.432 209 A N 3.666 126.546 122.820 0.100 0.000 2.593 209 A HA 0.974 5.294 4.320 0.000 0.000 0.290 209 A C -1.460 176.162 177.584 0.064 0.000 1.126 209 A CA -0.663 51.344 52.037 -0.050 0.000 0.695 209 A CB 2.275 21.141 19.000 -0.223 0.000 1.290 209 A HN 1.056 nan 8.150 nan 0.000 0.414 210 V N 0.026 119.863 119.914 -0.128 0.000 3.114 210 V HA 0.664 4.784 4.120 0.000 0.000 0.308 210 V C -1.823 174.257 176.094 -0.023 0.000 1.168 210 V CA -0.577 61.789 62.300 0.109 0.000 1.015 210 V CB 2.065 33.987 31.823 0.166 0.000 1.050 210 V HN 0.910 nan 8.190 nan 0.000 0.433 211 L N 4.048 125.390 121.223 0.197 0.000 2.426 211 L HA 0.520 4.860 4.340 0.000 0.000 0.255 211 L C -0.268 176.650 176.870 0.081 0.000 1.080 211 L CA -0.107 54.838 54.840 0.175 0.000 0.960 211 L CB 0.466 42.727 42.059 0.337 0.000 1.326 211 L HN 0.686 nan 8.230 nan 0.000 0.441 212 D N 1.376 121.801 120.400 0.041 0.000 2.363 212 D HA -0.060 4.580 4.640 0.000 0.000 0.263 212 D C 1.000 177.299 176.300 -0.001 0.000 1.258 212 D CA 0.390 54.392 54.000 0.003 0.000 0.907 212 D CB 0.949 41.760 40.800 0.019 0.000 1.107 212 D HN 0.569 nan 8.370 nan 0.000 0.495 213 Q N 2.658 122.434 119.800 -0.040 0.000 2.364 213 Q HA -0.154 4.186 4.340 0.000 0.000 0.207 213 Q C 1.521 177.515 176.000 -0.011 0.000 0.970 213 Q CA 1.050 56.842 55.803 -0.020 0.000 0.888 213 Q CB 0.179 28.889 28.738 -0.047 0.000 0.951 213 Q HN 0.540 nan 8.270 nan 0.000 0.469 214 S N -0.384 115.306 115.700 -0.016 0.000 2.402 214 S HA -0.087 4.383 4.470 0.000 0.000 0.229 214 S C 0.920 175.525 174.600 0.007 0.000 1.021 214 S CA -0.053 58.144 58.200 -0.005 0.000 0.974 214 S CB -0.099 63.100 63.200 -0.003 0.000 0.800 214 S HN 0.221 nan 8.310 nan 0.000 0.484 215 R N 2.962 123.470 120.500 0.014 0.000 2.698 215 R HA 0.172 4.512 4.340 0.000 0.000 0.266 215 R C -1.181 175.131 176.300 0.021 0.000 1.026 215 R CA -0.755 55.358 56.100 0.021 0.000 1.102 215 R CB 0.285 30.603 30.300 0.031 0.000 0.978 215 R HN 0.296 nan 8.270 nan 0.000 0.436 216 P HA -0.010 nan 4.420 nan 0.000 0.220 216 P C -0.083 177.227 177.300 0.017 0.000 1.154 216 P CA 1.263 64.373 63.100 0.017 0.000 0.830 216 P CB 0.598 32.306 31.700 0.013 0.000 0.803 217 R N -1.531 118.977 120.500 0.014 0.000 2.242 217 R HA 0.289 4.629 4.340 0.000 0.000 0.138 217 R C 2.494 178.794 176.300 0.001 0.000 2.004 217 R CA -0.479 55.622 56.100 0.002 0.000 1.618 217 R CB -0.489 29.804 30.300 -0.011 0.000 1.371 217 R HN -0.250 nan 8.270 nan 0.000 0.480 218 R N 1.146 121.645 120.500 -0.001 0.000 2.113 218 R HA -0.149 4.191 4.340 0.000 0.000 0.244 218 R C 1.597 177.944 176.300 0.079 0.000 1.142 218 R CA 1.764 57.873 56.100 0.014 0.000 0.953 218 R CB -0.836 29.481 30.300 0.029 0.000 0.860 218 R HN 0.611 nan 8.270 nan 0.000 0.438 219 A N -0.720 122.151 122.820 0.084 0.000 4.395 219 A HA -0.291 4.029 4.320 0.000 0.000 0.264 219 A C 0.560 178.239 177.584 0.158 0.000 0.822 219 A CA 1.631 53.732 52.037 0.107 0.000 1.118 219 A CB -2.145 16.922 19.000 0.111 0.000 1.060 219 A HN 0.362 nan 8.150 nan 0.000 0.780 220 F N 0.724 120.695 119.950 0.035 0.000 2.408 220 F HA 0.675 5.202 4.527 0.000 0.000 0.344 220 F C 0.494 176.312 175.800 0.028 0.000 1.112 220 F CA -0.349 57.673 58.000 0.037 0.000 1.096 220 F CB 0.721 39.724 39.000 0.005 0.000 1.129 220 F HN 0.348 nan 8.300 nan 0.000 0.486 221 R N 5.872 126.124 120.500 -0.413 0.000 2.604 221 R HA 0.410 4.750 4.340 0.000 0.000 0.281 221 R C -1.325 174.771 176.300 -0.341 0.000 1.020 221 R CA -0.875 55.108 56.100 -0.196 0.000 0.899 221 R CB 1.761 32.016 30.300 -0.076 0.000 1.205 221 R HN 0.811 nan 8.270 nan 0.000 0.450 222 R N 3.751 124.181 120.500 -0.117 0.000 2.312 222 R HA 0.411 4.751 4.340 0.000 0.000 0.311 222 R C -0.223 176.067 176.300 -0.017 0.000 1.004 222 R CA -0.485 55.578 56.100 -0.062 0.000 0.902 222 R CB 1.069 31.402 30.300 0.055 0.000 1.073 222 R HN 0.481 nan 8.270 nan 0.000 0.457 223 I N 3.902 124.467 120.570 -0.007 0.000 2.291 223 I HA 0.161 4.331 4.170 0.000 0.000 0.292 223 I C 1.052 177.186 176.117 0.029 0.000 1.064 223 I CA -0.252 61.055 61.300 0.011 0.000 1.269 223 I CB 1.200 39.206 38.000 0.010 0.000 1.418 223 I HN 0.731 nan 8.210 nan 0.000 0.485 224 A N 5.238 128.076 122.820 0.030 0.000 2.206 224 A HA 0.254 4.574 4.320 0.000 0.000 0.286 224 A C 1.595 179.197 177.584 0.031 0.000 1.334 224 A CA 0.875 52.933 52.037 0.036 0.000 0.843 224 A CB -0.602 18.417 19.000 0.032 0.000 1.169 224 A HN 0.812 nan 8.150 nan 0.000 0.511 225 G N -2.544 106.273 108.800 0.028 0.000 2.471 225 G HA2 0.072 4.032 3.960 0.000 0.000 0.211 225 G HA3 0.072 4.032 3.960 0.000 0.000 0.211 225 G C 1.336 176.246 174.900 0.016 0.000 1.194 225 G CA 1.267 46.380 45.100 0.022 0.000 0.816 225 G HN 0.646 nan 8.290 nan 0.000 0.545 226 T N 1.966 116.529 114.554 0.015 0.000 2.737 226 T HA -0.085 4.265 4.350 0.000 0.000 0.269 226 T C 2.630 177.336 174.700 0.009 0.000 1.040 226 T CA 1.659 63.766 62.100 0.011 0.000 1.142 226 T CB -0.268 68.607 68.868 0.012 0.000 0.861 226 T HN 0.350 nan 8.240 nan 0.000 0.456 227 A N 0.261 123.088 122.820 0.011 0.000 2.072 227 A HA 0.285 4.605 4.320 0.000 0.000 0.216 227 A C 2.221 179.807 177.584 0.005 0.000 1.156 227 A CA 0.487 52.530 52.037 0.009 0.000 0.701 227 A CB -0.495 18.512 19.000 0.012 0.000 0.816 227 A HN 0.460 nan 8.150 nan 0.000 0.458 228 L N -0.775 120.452 121.223 0.007 0.000 2.131 228 L HA -0.086 4.254 4.340 0.000 0.000 0.206 228 L C 2.437 179.305 176.870 -0.002 0.000 1.087 228 L CA 0.836 55.678 54.840 0.003 0.000 0.767 228 L CB -0.285 41.780 42.059 0.010 0.000 0.917 228 L HN 0.349 nan 8.230 nan 0.000 0.441 229 E N 0.382 120.583 120.200 0.001 0.000 2.086 229 E HA -0.306 4.044 4.350 0.000 0.000 0.200 229 E C 1.654 178.250 176.600 -0.006 0.000 1.012 229 E CA 1.446 57.845 56.400 -0.002 0.000 0.812 229 E CB -0.342 29.359 29.700 0.001 0.000 0.743 229 E HN 0.626 nan 8.360 nan 0.000 0.453 230 Q N -0.163 119.634 119.800 -0.005 0.000 2.307 230 Q HA 0.136 4.476 4.340 0.000 0.000 0.216 230 Q C 1.337 177.328 176.000 -0.015 0.000 0.931 230 Q CA 0.046 55.844 55.803 -0.008 0.000 0.953 230 Q CB 0.187 28.922 28.738 -0.005 0.000 1.006 230 Q HN 0.226 nan 8.270 nan 0.000 0.472 231 L N -2.053 119.159 121.223 -0.019 0.000 3.195 231 L HA 0.188 4.528 4.340 0.000 0.000 0.290 231 L C 0.137 176.986 176.870 -0.035 0.000 1.092 231 L CA -0.107 54.715 54.840 -0.030 0.000 1.094 231 L CB 0.959 42.998 42.059 -0.034 0.000 1.743 231 L HN -0.005 nan 8.230 nan 0.000 0.579 232 V N 4.672 124.571 119.914 -0.026 0.000 2.372 232 V HA 0.347 4.467 4.120 0.000 0.000 0.261 232 V C -1.795 174.285 176.094 -0.024 0.000 1.055 232 V CA -1.466 60.818 62.300 -0.026 0.000 0.930 232 V CB 0.677 32.489 31.823 -0.018 0.000 1.031 232 V HN 0.011 nan 8.190 nan 0.000 0.479 233 P HA 0.395 nan 4.420 nan 0.000 0.274 233 P C -0.351 176.936 177.300 -0.022 0.000 1.246 233 P CA -0.275 62.809 63.100 -0.026 0.000 0.795 233 P CB 1.408 33.089 31.700 -0.032 0.000 1.006 234 A N 1.138 123.947 122.820 -0.019 0.000 2.298 234 A HA 0.501 4.821 4.320 0.000 0.000 0.302 234 A C 0.518 178.091 177.584 -0.017 0.000 1.177 234 A CA -0.468 51.559 52.037 -0.016 0.000 0.912 234 A CB 0.269 19.261 19.000 -0.013 0.000 1.331 234 A HN 0.677 nan 8.150 nan 0.000 0.504 235 E N 0.000 120.191 120.200 -0.015 0.000 2.725 235 E HA 0.000 4.350 4.350 0.000 0.000 0.291 235 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 235 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440