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 2bnf_1_A DATA FIRST_RESID 5 DATA SEQUENCE AKPVYKRILL KLSGEALQGT EGFGIDASIL DRXAQEIKEL VELGIQVGVV DATA SEQUENCE IGGGNLFRGA GLAKAGXNRV VGDHXGXLAT VXNGLAXRDA LHRAYVNARL DATA SEQUENCE XSAIPLNXVC DSYSWAEAIS LLRNNRVVIL SAGTGNPFFT TDSAACLRGI DATA SEQUENCE EIEANVVLKA TKVDGVFTAD PAKDPTATXY EQLTYSEVLE KELKVXDLAA DATA SEQUENCE FTLARDHKLP IRVFNXNKPG ALRRVVXGEK EGTLITE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.568 177.584 -0.027 0.000 1.274 5 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 5 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 6 K N 1.602 121.985 120.400 -0.028 0.000 2.120 6 K HA 0.490 4.810 4.320 0.001 0.000 0.245 6 K C -1.868 174.707 176.600 -0.043 0.000 1.024 6 K CA -1.386 54.884 56.287 -0.028 0.000 0.906 6 K CB 0.540 33.027 32.500 -0.022 0.000 1.051 6 K HN 0.470 nan 8.250 nan 0.000 0.491 7 P HA -0.067 nan 4.420 nan 0.000 0.268 7 P C 0.429 177.669 177.300 -0.100 0.000 1.208 7 P CA 0.029 63.098 63.100 -0.052 0.000 0.777 7 P CB 0.530 32.226 31.700 -0.008 0.000 0.875 8 V N -1.605 118.183 119.914 -0.211 0.000 3.647 8 V HA 0.274 4.394 4.120 0.001 0.000 0.279 8 V C -0.039 175.806 176.094 -0.415 0.000 1.314 8 V CA 0.163 62.248 62.300 -0.358 0.000 1.125 8 V CB -1.442 30.054 31.823 -0.544 0.000 0.907 8 V HN 0.375 nan 8.190 nan 0.000 0.434 9 Y N -0.050 120.242 120.300 -0.013 0.000 2.391 9 Y HA 0.555 5.106 4.550 0.001 0.000 0.341 9 Y C 1.106 177.003 175.900 -0.005 0.000 0.965 9 Y CA -0.971 57.124 58.100 -0.007 0.000 1.067 9 Y CB 2.463 40.916 38.460 -0.012 0.000 1.199 9 Y HN -0.209 nan 8.280 nan 0.000 0.450 10 K N 1.468 121.965 120.400 0.162 0.000 2.098 10 K HA 0.091 4.412 4.320 0.001 0.000 0.203 10 K C 0.475 177.121 176.600 0.076 0.000 1.051 10 K CA 0.719 57.060 56.287 0.089 0.000 0.957 10 K CB 0.488 33.026 32.500 0.063 0.000 0.738 10 K HN 0.456 nan 8.250 nan 0.000 0.447 11 R N 1.328 121.874 120.500 0.076 0.000 2.532 11 R HA 0.340 4.680 4.340 0.001 0.000 0.297 11 R C -1.153 175.147 176.300 -0.000 0.000 0.984 11 R CA -0.436 55.685 56.100 0.036 0.000 0.884 11 R CB 1.019 31.335 30.300 0.028 0.000 1.182 11 R HN 0.118 nan 8.270 nan 0.000 0.442 12 I N 0.665 121.218 120.570 -0.028 0.000 3.170 12 I HA 0.617 4.788 4.170 0.001 0.000 0.312 12 I C -1.501 174.586 176.117 -0.049 0.000 1.085 12 I CA -1.375 59.869 61.300 -0.093 0.000 0.999 12 I CB 2.208 40.127 38.000 -0.135 0.000 1.233 12 I HN 0.556 nan 8.210 nan 0.000 0.467 13 L N 3.304 124.494 121.223 -0.055 0.000 2.427 13 L HA 0.469 4.810 4.340 0.001 0.000 0.264 13 L C -1.317 175.554 176.870 0.001 0.000 0.989 13 L CA -0.728 54.102 54.840 -0.018 0.000 0.865 13 L CB 1.516 43.568 42.059 -0.012 0.000 1.209 13 L HN 0.619 nan 8.230 nan 0.000 0.430 14 L N 5.452 126.687 121.223 0.020 0.000 2.281 14 L HA 0.401 4.742 4.340 0.001 0.000 0.285 14 L C -0.408 176.496 176.870 0.056 0.000 1.074 14 L CA 0.362 55.239 54.840 0.062 0.000 0.817 14 L CB 0.521 42.622 42.059 0.070 0.000 1.168 14 L HN 0.435 nan 8.230 nan 0.000 0.434 15 K N 6.838 127.280 120.400 0.071 0.000 2.367 15 K HA 0.392 4.713 4.320 0.001 0.000 0.263 15 K C -1.577 175.045 176.600 0.035 0.000 1.000 15 K CA -0.418 55.896 56.287 0.045 0.000 0.891 15 K CB 0.620 33.146 32.500 0.044 0.000 1.117 15 K HN 0.703 nan 8.250 nan 0.000 0.443 16 L N 2.454 123.690 121.223 0.022 0.000 2.295 16 L HA 0.274 4.615 4.340 0.001 0.000 0.285 16 L C 0.640 177.508 176.870 -0.004 0.000 1.035 16 L CA -0.671 54.171 54.840 0.004 0.000 0.806 16 L CB 1.774 43.839 42.059 0.009 0.000 1.214 16 L HN 0.580 nan 8.230 nan 0.000 0.426 17 S N 1.630 117.320 115.700 -0.018 0.000 2.580 17 S HA 0.224 4.695 4.470 0.001 0.000 0.274 17 S C 1.339 175.932 174.600 -0.011 0.000 1.329 17 S CA 0.019 58.212 58.200 -0.012 0.000 1.036 17 S CB 1.541 64.728 63.200 -0.022 0.000 0.919 17 S HN 0.797 nan 8.310 nan 0.000 0.515 18 G N 2.333 111.131 108.800 -0.004 0.000 2.450 18 G HA2 -0.171 3.790 3.960 0.001 0.000 0.220 18 G HA3 -0.171 3.790 3.960 0.001 0.000 0.220 18 G C 1.126 176.017 174.900 -0.014 0.000 1.130 18 G CA 0.640 45.737 45.100 -0.005 0.000 0.760 18 G HN 0.861 nan 8.290 nan 0.000 0.557 19 E N 0.333 120.523 120.200 -0.016 0.000 2.333 19 E HA -0.022 4.329 4.350 0.001 0.000 0.198 19 E C 2.782 179.363 176.600 -0.033 0.000 1.007 19 E CA 0.423 56.809 56.400 -0.024 0.000 0.845 19 E CB -0.095 29.591 29.700 -0.023 0.000 0.766 19 E HN 0.453 nan 8.360 nan 0.000 0.507 20 A N 0.746 123.547 122.820 -0.032 0.000 2.070 20 A HA -0.125 4.196 4.320 0.001 0.000 0.220 20 A C 1.950 179.515 177.584 -0.031 0.000 1.159 20 A CA 0.877 52.892 52.037 -0.035 0.000 0.656 20 A CB -0.262 18.718 19.000 -0.033 0.000 0.800 20 A HN 0.178 nan 8.150 nan 0.000 0.453 21 L N -1.174 120.031 121.223 -0.030 0.000 2.607 21 L HA 0.126 4.467 4.340 0.001 0.000 0.228 21 L C 0.826 177.667 176.870 -0.048 0.000 1.123 21 L CA -0.215 54.605 54.840 -0.033 0.000 0.890 21 L CB -0.347 41.696 42.059 -0.026 0.000 1.103 21 L HN 0.381 nan 8.230 nan 0.000 0.468 22 Q N 0.836 120.604 119.800 -0.054 0.000 2.364 22 Q HA 0.234 4.575 4.340 0.001 0.000 0.267 22 Q C 0.679 176.616 176.000 -0.104 0.000 0.999 22 Q CA 0.122 55.875 55.803 -0.083 0.000 0.886 22 Q CB 1.616 30.311 28.738 -0.071 0.000 1.243 22 Q HN 0.292 nan 8.270 nan 0.000 0.415 23 G N 0.676 109.382 108.800 -0.157 0.000 2.582 23 G HA2 0.012 3.973 3.960 0.001 0.000 0.232 23 G HA3 0.012 3.973 3.960 0.001 0.000 0.232 23 G C 0.501 175.309 174.900 -0.154 0.000 1.458 23 G CA -0.139 44.870 45.100 -0.150 0.000 1.062 23 G HN 0.607 nan 8.290 nan 0.000 0.566 24 T N 0.497 114.962 114.554 -0.149 0.000 3.043 24 T HA 0.023 4.374 4.350 0.001 0.000 0.263 24 T C 2.093 176.699 174.700 -0.157 0.000 1.094 24 T CA 1.038 63.065 62.100 -0.122 0.000 1.127 24 T CB -0.015 68.799 68.868 -0.090 0.000 0.905 24 T HN 0.362 nan 8.240 nan 0.000 0.490 25 E N 1.006 121.042 120.200 -0.273 0.000 2.204 25 E HA 0.085 4.436 4.350 0.001 0.000 0.194 25 E C 1.726 178.135 176.600 -0.317 0.000 0.989 25 E CA 0.647 56.823 56.400 -0.374 0.000 0.824 25 E CB -0.640 28.596 29.700 -0.775 0.000 0.756 25 E HN 0.542 nan 8.360 nan 0.000 0.477 26 G N 0.858 109.480 108.800 -0.297 0.000 2.140 26 G HA2 -0.182 3.778 3.960 0.001 0.000 0.211 26 G HA3 -0.182 3.778 3.960 0.001 0.000 0.211 26 G C -0.138 174.781 174.900 0.032 0.000 1.013 26 G CA 0.106 45.150 45.100 -0.093 0.000 0.705 26 G HN 0.258 nan 8.290 nan 0.000 0.508 27 F N -3.361 116.556 119.950 -0.054 0.000 2.725 27 F HA 0.678 5.206 4.527 0.001 0.000 0.311 27 F C 0.620 176.377 175.800 -0.072 0.000 1.121 27 F CA -0.392 57.563 58.000 -0.075 0.000 0.978 27 F CB 0.552 39.501 39.000 -0.086 0.000 1.274 27 F HN 1.802 nan 8.300 nan 0.000 0.440 28 G N 1.476 110.382 108.800 0.177 0.000 2.542 28 G HA2 -0.055 3.905 3.960 0.001 0.000 0.235 28 G HA3 -0.055 3.905 3.960 0.001 0.000 0.235 28 G C -1.409 173.486 174.900 -0.008 0.000 1.286 28 G CA -0.322 44.834 45.100 0.093 0.000 0.904 28 G HN 1.139 nan 8.290 nan 0.000 0.577 29 I N 0.404 120.963 120.570 -0.018 0.000 2.569 29 I HA 0.485 4.655 4.170 0.001 0.000 0.296 29 I C -0.897 175.188 176.117 -0.052 0.000 1.028 29 I CA -0.556 60.724 61.300 -0.035 0.000 1.082 29 I CB 2.181 40.169 38.000 -0.020 0.000 1.264 29 I HN 0.550 nan 8.210 nan 0.000 0.429 30 D N 3.683 124.049 120.400 -0.057 0.000 2.414 30 D HA 0.499 5.140 4.640 0.001 0.000 0.232 30 D C 0.832 177.108 176.300 -0.040 0.000 1.070 30 D CA -0.208 53.756 54.000 -0.059 0.000 0.839 30 D CB 1.851 42.609 40.800 -0.070 0.000 1.079 30 D HN 0.616 nan 8.370 nan 0.000 0.521 31 A N 2.874 125.674 122.820 -0.033 0.000 1.903 31 A HA -0.253 4.068 4.320 0.001 0.000 0.219 31 A C 2.188 179.760 177.584 -0.021 0.000 1.191 31 A CA 2.359 54.382 52.037 -0.024 0.000 0.638 31 A CB -0.884 18.105 19.000 -0.020 0.000 0.823 31 A HN 0.638 nan 8.150 nan 0.000 0.451 32 S N -0.648 115.039 115.700 -0.021 0.000 2.402 32 S HA -0.087 4.384 4.470 0.001 0.000 0.229 32 S C 1.896 176.488 174.600 -0.013 0.000 1.021 32 S CA 1.176 59.367 58.200 -0.015 0.000 0.974 32 S CB -0.403 62.787 63.200 -0.016 0.000 0.800 32 S HN 0.472 nan 8.310 nan 0.000 0.484 33 I N 0.596 121.155 120.570 -0.019 0.000 2.500 33 I HA 0.045 4.216 4.170 0.001 0.000 0.252 33 I C 2.049 178.160 176.117 -0.010 0.000 1.142 33 I CA 0.761 62.052 61.300 -0.015 0.000 1.451 33 I CB -0.654 37.332 38.000 -0.024 0.000 1.093 33 I HN 0.311 nan 8.210 nan 0.000 0.430 34 L N 1.265 122.479 121.223 -0.015 0.000 1.994 34 L HA -0.206 4.134 4.340 0.001 0.000 0.208 34 L C 2.076 178.940 176.870 -0.009 0.000 1.071 34 L CA 1.958 56.790 54.840 -0.015 0.000 0.745 34 L CB -0.938 41.108 42.059 -0.022 0.000 0.892 34 L HN 0.172 nan 8.230 nan 0.000 0.431 35 D N -0.886 119.508 120.400 -0.009 0.000 2.178 35 D HA -0.141 4.500 4.640 0.001 0.000 0.201 35 D C 1.443 177.748 176.300 0.007 0.000 0.980 35 D CA 0.553 54.552 54.000 -0.003 0.000 0.842 35 D CB -0.157 40.642 40.800 -0.002 0.000 0.948 35 D HN 0.157 nan 8.370 nan 0.000 0.472 39 Q N 0.907 120.727 119.800 0.032 0.000 2.083 39 Q HA -0.070 4.271 4.340 0.001 0.000 0.198 39 Q C 1.455 177.478 176.000 0.037 0.000 0.969 39 Q CA 1.701 57.527 55.803 0.038 0.000 0.838 39 Q CB -0.185 28.575 28.738 0.036 0.000 0.900 39 Q HN 0.834 nan 8.270 nan 0.000 0.436 40 E N 0.197 120.420 120.200 0.038 0.000 2.150 40 E HA -0.086 4.265 4.350 0.001 0.000 0.193 40 E C 1.978 178.599 176.600 0.037 0.000 0.985 40 E CA 0.609 57.033 56.400 0.040 0.000 0.814 40 E CB 0.030 29.762 29.700 0.053 0.000 0.752 40 E HN 0.344 nan 8.360 nan 0.000 0.466 41 I N 0.899 121.492 120.570 0.038 0.000 2.716 41 I HA -0.154 4.016 4.170 0.001 0.000 0.259 41 I C 2.513 178.651 176.117 0.035 0.000 1.172 41 I CA 0.531 61.852 61.300 0.035 0.000 1.478 41 I CB -0.038 37.982 38.000 0.034 0.000 1.104 41 I HN -0.022 nan 8.210 nan 0.000 0.439 42 K N 1.490 121.913 120.400 0.039 0.000 2.032 42 K HA -0.273 4.048 4.320 0.001 0.000 0.209 42 K C 2.061 178.684 176.600 0.038 0.000 1.048 42 K CA 1.833 58.148 56.287 0.045 0.000 0.927 42 K CB -0.059 32.474 32.500 0.055 0.000 0.712 42 K HN 0.227 nan 8.250 nan 0.000 0.441 43 E N 0.523 120.742 120.200 0.033 0.000 2.085 43 E HA -0.206 4.144 4.350 0.001 0.000 0.194 43 E C 2.023 178.636 176.600 0.022 0.000 0.994 43 E CA 1.295 57.710 56.400 0.026 0.000 0.801 43 E CB -0.042 29.671 29.700 0.022 0.000 0.743 43 E HN 0.341 nan 8.360 nan 0.000 0.453 44 L N 0.087 121.323 121.223 0.022 0.000 2.046 44 L HA -0.166 4.175 4.340 0.001 0.000 0.208 44 L C 2.545 179.430 176.870 0.024 0.000 1.077 44 L CA 0.739 55.591 54.840 0.021 0.000 0.747 44 L CB -0.521 41.550 42.059 0.019 0.000 0.896 44 L HN 0.113 nan 8.230 nan 0.000 0.432 45 V N 0.170 120.100 119.914 0.027 0.000 2.407 45 V HA -0.264 3.857 4.120 0.001 0.000 0.248 45 V C 2.369 178.478 176.094 0.024 0.000 1.055 45 V CA 1.807 64.124 62.300 0.027 0.000 1.049 45 V CB -0.508 31.335 31.823 0.033 0.000 0.662 45 V HN 0.480 nan 8.190 nan 0.000 0.455 46 E N -0.315 119.900 120.200 0.024 0.000 2.150 46 E HA -0.159 4.191 4.350 0.001 0.000 0.193 46 E C 1.860 178.469 176.600 0.015 0.000 0.985 46 E CA 0.677 57.089 56.400 0.020 0.000 0.814 46 E CB -0.128 29.584 29.700 0.020 0.000 0.752 46 E HN 0.306 nan 8.360 nan 0.000 0.466 47 L N -0.253 120.979 121.223 0.015 0.000 2.622 47 L HA 0.045 4.385 4.340 0.001 0.000 0.233 47 L C 1.495 178.373 176.870 0.013 0.000 1.156 47 L CA 1.551 56.399 54.840 0.012 0.000 0.866 47 L CB -0.488 41.578 42.059 0.012 0.000 0.980 47 L HN 0.319 nan 8.230 nan 0.000 0.448 48 G N -0.998 107.812 108.800 0.016 0.000 2.195 48 G HA2 -0.266 3.695 3.960 0.001 0.000 0.246 48 G HA3 -0.266 3.695 3.960 0.001 0.000 0.246 48 G C 0.534 175.446 174.900 0.021 0.000 0.984 48 G CA 0.112 45.221 45.100 0.016 0.000 0.633 48 G HN 0.308 nan 8.290 nan 0.000 0.525 49 I N 1.762 122.349 120.570 0.027 0.000 2.529 49 I HA 0.232 4.403 4.170 0.001 0.000 0.284 49 I C 0.845 176.978 176.117 0.027 0.000 1.082 49 I CA -0.101 61.220 61.300 0.035 0.000 1.406 49 I CB 0.858 38.884 38.000 0.044 0.000 1.405 49 I HN 0.166 nan 8.210 nan 0.000 0.548 50 Q N 5.416 125.232 119.800 0.026 0.000 2.279 50 Q HA 0.473 4.814 4.340 0.001 0.000 0.256 50 Q C -1.062 174.947 176.000 0.015 0.000 0.937 50 Q CA -0.565 55.248 55.803 0.017 0.000 0.933 50 Q CB 2.019 30.764 28.738 0.011 0.000 1.189 50 Q HN 0.421 nan 8.270 nan 0.000 0.417 51 V N 1.552 121.475 119.914 0.014 0.000 2.448 51 V HA 0.662 4.783 4.120 0.001 0.000 0.295 51 V C 0.220 176.321 176.094 0.012 0.000 1.025 51 V CA -0.798 61.509 62.300 0.012 0.000 0.859 51 V CB 1.793 33.626 31.823 0.017 0.000 0.988 51 V HN 0.875 nan 8.190 nan 0.000 0.431 52 G N 3.019 111.824 108.800 0.009 0.000 2.461 52 G HA2 0.671 4.631 3.960 0.001 0.000 0.323 52 G HA3 0.671 4.631 3.960 0.001 0.000 0.323 52 G C -1.246 173.659 174.900 0.008 0.000 1.229 52 G CA -0.528 44.578 45.100 0.010 0.000 0.941 52 G HN 0.572 nan 8.290 nan 0.000 0.477 53 V N 1.800 121.717 119.914 0.006 0.000 2.588 53 V HA 0.529 4.650 4.120 0.001 0.000 0.304 53 V C -0.411 175.681 176.094 -0.004 0.000 1.042 53 V CA -0.793 61.511 62.300 0.007 0.000 0.877 53 V CB 1.859 33.688 31.823 0.010 0.000 0.996 53 V HN 0.547 nan 8.190 nan 0.000 0.425 54 V N 5.980 125.893 119.914 -0.002 0.000 2.378 54 V HA 0.531 4.652 4.120 0.001 0.000 0.288 54 V C -0.313 175.781 176.094 0.001 0.000 1.016 54 V CA -0.380 61.913 62.300 -0.011 0.000 0.840 54 V CB 1.672 33.485 31.823 -0.015 0.000 0.994 54 V HN 0.792 nan 8.190 nan 0.000 0.431 55 I N 3.574 124.142 120.570 -0.002 0.000 2.493 55 I HA 0.860 5.030 4.170 0.001 0.000 0.298 55 I C 0.819 176.940 176.117 0.007 0.000 0.998 55 I CA -0.030 61.272 61.300 0.003 0.000 1.137 55 I CB 1.760 39.760 38.000 -0.001 0.000 1.310 55 I HN 0.671 nan 8.210 nan 0.000 0.445 56 G N 3.252 112.058 108.800 0.010 0.000 2.525 56 G HA2 0.478 4.439 3.960 0.001 0.000 0.287 56 G HA3 0.478 4.439 3.960 0.001 0.000 0.287 56 G C 0.301 175.213 174.900 0.020 0.000 1.350 56 G CA -0.186 44.925 45.100 0.018 0.000 1.039 56 G HN 0.875 nan 8.290 nan 0.000 0.513 57 G N -1.726 107.092 108.800 0.030 0.000 3.979 57 G HA2 0.370 4.330 3.960 0.001 0.000 0.287 57 G HA3 0.370 4.330 3.960 0.001 0.000 0.287 57 G C 1.109 176.026 174.900 0.028 0.000 1.011 57 G CA 0.993 46.114 45.100 0.035 0.000 0.818 57 G HN 0.981 nan 8.290 nan 0.000 0.470 58 G N 1.819 110.631 108.800 0.021 0.000 2.535 58 G HA2 -0.184 3.777 3.960 0.001 0.000 0.218 58 G HA3 -0.184 3.777 3.960 0.001 0.000 0.218 58 G C 1.376 176.272 174.900 -0.008 0.000 1.122 58 G CA 1.032 46.141 45.100 0.014 0.000 0.769 58 G HN 0.513 nan 8.290 nan 0.000 0.549 59 N N 0.006 118.696 118.700 -0.017 0.000 2.383 59 N HA 0.126 4.867 4.740 0.001 0.000 0.192 59 N C 1.284 176.753 175.510 -0.068 0.000 1.141 59 N CA 0.290 53.328 53.050 -0.019 0.000 0.851 59 N CB 0.220 38.700 38.487 -0.012 0.000 0.976 59 N HN 0.413 nan 8.380 nan 0.000 0.465 60 L N -2.155 118.983 121.223 -0.140 0.000 2.692 60 L HA 0.442 4.783 4.340 0.001 0.000 0.175 60 L C -0.449 176.028 176.870 -0.655 0.000 1.112 60 L CA 0.128 54.735 54.840 -0.388 0.000 0.908 60 L CB 0.427 42.331 42.059 -0.259 0.000 1.672 60 L HN -0.129 nan 8.230 nan 0.000 0.500 61 F N -0.506 119.451 119.950 0.011 0.000 2.631 61 F HA 0.559 5.087 4.527 0.002 0.000 0.308 61 F C -0.636 175.165 175.800 0.001 0.000 1.097 61 F CA -0.782 57.219 58.000 0.002 0.000 0.952 61 F CB 2.193 41.192 39.000 -0.002 0.000 1.307 61 F HN -0.239 nan 8.300 nan 0.000 0.450 62 R N 0.186 120.835 120.500 0.247 0.000 2.538 62 R HA 0.344 4.685 4.340 0.001 0.000 0.292 62 R C 0.638 176.977 176.300 0.065 0.000 1.008 62 R CA -0.605 55.564 56.100 0.115 0.000 0.896 62 R CB 1.931 32.279 30.300 0.080 0.000 1.187 62 R HN 0.893 nan 8.270 nan 0.000 0.440 63 G N 1.548 110.355 108.800 0.012 0.000 2.446 63 G HA2 -0.313 3.647 3.960 0.001 0.000 0.217 63 G HA3 -0.313 3.647 3.960 0.001 0.000 0.217 63 G C 1.291 176.166 174.900 -0.042 0.000 1.168 63 G CA 1.152 46.221 45.100 -0.052 0.000 0.771 63 G HN 0.639 nan 8.290 nan 0.000 0.551 64 A N 0.863 123.674 122.820 -0.015 0.000 1.902 64 A HA 0.136 4.456 4.320 0.001 0.000 0.217 64 A C 2.730 180.319 177.584 0.008 0.000 1.181 64 A CA 2.172 54.210 52.037 0.002 0.000 0.623 64 A CB -1.132 17.878 19.000 0.018 0.000 0.818 64 A HN 0.568 nan 8.150 nan 0.000 0.443 65 G N -0.235 108.577 108.800 0.021 0.000 2.418 65 G HA2 -0.167 3.794 3.960 0.001 0.000 0.217 65 G HA3 -0.167 3.794 3.960 0.001 0.000 0.217 65 G C 1.562 176.476 174.900 0.024 0.000 1.158 65 G CA 1.087 46.206 45.100 0.031 0.000 0.771 65 G HN 0.438 nan 8.290 nan 0.000 0.545 66 L N 0.626 121.856 121.223 0.011 0.000 2.056 66 L HA 0.007 4.348 4.340 0.001 0.000 0.207 66 L C 3.397 180.247 176.870 -0.034 0.000 1.078 66 L CA 0.917 55.742 54.840 -0.025 0.000 0.749 66 L CB -0.386 41.619 42.059 -0.090 0.000 0.901 66 L HN 0.289 nan 8.230 nan 0.000 0.433 67 A N 0.009 122.808 122.820 -0.034 0.000 1.978 67 A HA -0.225 4.095 4.320 0.001 0.000 0.220 67 A C 2.319 179.897 177.584 -0.011 0.000 1.170 67 A CA 1.627 53.648 52.037 -0.026 0.000 0.636 67 A CB -0.359 18.630 19.000 -0.018 0.000 0.810 67 A HN 0.320 nan 8.150 nan 0.000 0.448 68 K N -0.460 119.939 120.400 -0.003 0.000 2.147 68 K HA -0.039 4.281 4.320 0.001 0.000 0.205 68 K C 1.946 178.545 176.600 -0.001 0.000 1.049 68 K CA 1.010 57.298 56.287 0.002 0.000 0.936 68 K CB -0.262 32.242 32.500 0.007 0.000 0.722 68 K HN 0.443 nan 8.250 nan 0.000 0.446 69 A N 1.155 123.972 122.820 -0.004 0.000 2.239 69 A HA 0.189 4.510 4.320 0.001 0.000 0.209 69 A C 0.796 178.372 177.584 -0.012 0.000 1.171 69 A CA 0.980 53.013 52.037 -0.006 0.000 0.768 69 A CB -0.344 18.654 19.000 -0.004 0.000 0.790 69 A HN 0.420 nan 8.150 nan 0.000 0.478 73 R N 1.436 121.888 120.500 -0.080 0.000 2.134 73 R HA -0.090 4.250 4.340 0.001 0.000 0.248 73 R C 1.321 177.446 176.300 -0.291 0.000 1.143 73 R CA 2.059 58.075 56.100 -0.140 0.000 0.957 73 R CB -0.837 29.430 30.300 -0.055 0.000 0.867 73 R HN 0.491 nan 8.270 nan 0.000 0.441 74 V N -0.475 119.256 119.914 -0.305 0.000 2.343 74 V HA -0.209 3.912 4.120 0.001 0.000 0.247 74 V C 2.331 178.102 176.094 -0.538 0.000 1.051 74 V CA 1.810 63.833 62.300 -0.462 0.000 1.036 74 V CB -0.360 31.265 31.823 -0.330 0.000 0.654 74 V HN 0.213 nan 8.190 nan 0.000 0.451 75 V N 0.770 120.492 119.914 -0.320 0.000 2.515 75 V HA -0.122 3.999 4.120 0.001 0.000 0.250 75 V C 2.575 178.561 176.094 -0.180 0.000 1.058 75 V CA 1.938 64.110 62.300 -0.214 0.000 1.064 75 V CB -1.190 30.568 31.823 -0.109 0.000 0.675 75 V HN 0.611 nan 8.190 nan 0.000 0.461 76 G N -0.465 108.217 108.800 -0.197 0.000 2.408 76 G HA2 -0.216 3.744 3.960 0.001 0.000 0.217 76 G HA3 -0.216 3.744 3.960 0.001 0.000 0.217 76 G C 1.234 176.046 174.900 -0.147 0.000 1.150 76 G CA 0.854 45.849 45.100 -0.175 0.000 0.776 76 G HN 0.483 nan 8.290 nan 0.000 0.542 77 D N -0.126 120.153 120.400 -0.201 0.000 2.224 77 D HA 0.029 4.670 4.640 0.001 0.000 0.205 77 D C 1.016 177.304 176.300 -0.020 0.000 0.965 77 D CA 0.309 54.219 54.000 -0.149 0.000 0.852 77 D CB -0.099 40.537 40.800 -0.273 0.000 0.947 77 D HN 0.463 nan 8.370 nan 0.000 0.494 83 A N -0.401 122.482 122.820 0.105 0.000 1.968 83 A HA -0.066 4.254 4.320 0.001 0.000 0.217 83 A C 1.990 179.606 177.584 0.055 0.000 1.169 83 A CA 2.214 54.312 52.037 0.102 0.000 0.638 83 A CB -0.921 18.167 19.000 0.146 0.000 0.812 83 A HN 0.613 nan 8.150 nan 0.000 0.446 84 T N -2.565 112.018 114.554 0.049 0.000 3.007 84 T HA 0.090 4.440 4.350 0.001 0.000 0.270 84 T C 0.867 175.577 174.700 0.017 0.000 1.107 84 T CA 0.912 63.029 62.100 0.028 0.000 1.118 84 T CB -0.698 68.186 68.868 0.025 0.000 0.889 84 T HN 0.027 nan 8.240 nan 0.000 0.506 88 G N 1.637 110.429 108.800 -0.013 0.000 2.450 88 G HA2 -0.160 3.801 3.960 0.001 0.000 0.220 88 G HA3 -0.160 3.801 3.960 0.001 0.000 0.220 88 G C 1.470 176.346 174.900 -0.039 0.000 1.130 88 G CA 0.947 46.034 45.100 -0.023 0.000 0.760 88 G HN 0.165 nan 8.290 nan 0.000 0.557 89 L N 0.925 122.129 121.223 -0.033 0.000 2.109 89 L HA 0.424 4.765 4.340 0.001 0.000 0.207 89 L C 2.213 179.047 176.870 -0.059 0.000 1.086 89 L CA 0.834 55.647 54.840 -0.044 0.000 0.760 89 L CB -0.771 41.274 42.059 -0.023 0.000 0.910 89 L HN 0.262 nan 8.230 nan 0.000 0.437 93 D N 0.823 121.078 120.400 -0.241 0.000 2.144 93 D HA 0.053 4.693 4.640 0.001 0.000 0.200 93 D C 1.629 177.865 176.300 -0.107 0.000 0.978 93 D CA 1.611 55.511 54.000 -0.167 0.000 0.833 93 D CB 0.196 40.946 40.800 -0.083 0.000 0.961 93 D HN 0.422 nan 8.370 nan 0.000 0.470 94 A N -0.106 122.659 122.820 -0.092 0.000 1.933 94 A HA -0.093 4.227 4.320 0.001 0.000 0.218 94 A C 1.996 179.545 177.584 -0.058 0.000 1.175 94 A CA 0.792 52.792 52.037 -0.062 0.000 0.628 94 A CB -0.595 18.378 19.000 -0.045 0.000 0.814 94 A HN 0.288 nan 8.150 nan 0.000 0.444 95 L N -0.366 120.813 121.223 -0.073 0.000 1.994 95 L HA -0.141 4.200 4.340 0.001 0.000 0.208 95 L C 2.304 179.193 176.870 0.031 0.000 1.071 95 L CA 2.170 56.993 54.840 -0.028 0.000 0.745 95 L CB -1.573 40.458 42.059 -0.046 0.000 0.892 95 L HN 0.580 nan 8.230 nan 0.000 0.431 96 H N -1.366 117.653 119.070 -0.086 0.000 2.422 96 H HA -0.118 4.438 4.556 0.001 0.000 0.298 96 H C 2.087 177.250 175.328 -0.275 0.000 1.098 96 H CA 0.813 56.784 56.048 -0.129 0.000 1.315 96 H CB 0.193 29.900 29.762 -0.092 0.000 1.382 96 H HN 0.261 nan 8.280 nan 0.000 0.523 97 R N 0.222 120.646 120.500 -0.127 0.000 2.276 97 R HA 0.063 4.404 4.340 0.001 0.000 0.203 97 R C 1.623 177.674 176.300 -0.415 0.000 1.017 97 R CA 0.575 56.504 56.100 -0.286 0.000 1.010 97 R CB 0.388 30.603 30.300 -0.141 0.000 0.900 97 R HN 0.183 nan 8.270 nan 0.000 0.469 98 A N -0.533 122.144 122.820 -0.239 0.000 2.387 98 A HA 0.114 4.434 4.320 0.001 0.000 0.234 98 A C -0.559 177.065 177.584 0.066 0.000 1.253 98 A CA -0.396 51.604 52.037 -0.063 0.000 0.894 98 A CB -0.045 18.967 19.000 0.020 0.000 0.963 98 A HN 0.427 nan 8.150 nan 0.000 0.508 99 Y N -2.453 117.877 120.300 0.049 0.000 3.178 99 Y HA -0.166 4.385 4.550 0.001 0.000 0.200 99 Y C -0.286 175.637 175.900 0.039 0.000 1.427 99 Y CA 0.244 58.364 58.100 0.034 0.000 1.250 99 Y CB -2.467 36.003 38.460 0.017 0.000 1.421 99 Y HN 0.101 nan 8.280 nan 0.000 0.506 100 V N 0.777 120.766 119.914 0.124 0.000 2.531 100 V HA 0.308 4.429 4.120 0.001 0.000 0.301 100 V C 0.227 176.404 176.094 0.137 0.000 1.034 100 V CA -1.463 60.906 62.300 0.115 0.000 0.865 100 V CB 2.043 33.920 31.823 0.090 0.000 0.995 100 V HN 0.371 nan 8.190 nan 0.000 0.424 101 N N 2.887 121.643 118.700 0.095 0.000 2.468 101 N HA 0.555 5.296 4.740 0.001 0.000 0.265 101 N C -0.193 175.397 175.510 0.133 0.000 1.199 101 N CA 0.357 53.459 53.050 0.087 0.000 0.928 101 N CB 0.892 39.403 38.487 0.040 0.000 1.059 101 N HN 0.997 nan 8.380 nan 0.000 0.467 102 A N 2.367 125.328 122.820 0.235 0.000 2.574 102 A HA 0.677 4.998 4.320 0.001 0.000 0.297 102 A C -0.972 176.734 177.584 0.203 0.000 1.062 102 A CA -0.711 51.425 52.037 0.164 0.000 0.686 102 A CB 1.542 20.581 19.000 0.065 0.000 1.285 102 A HN 0.627 nan 8.150 nan 0.000 0.403 103 R N 1.545 122.099 120.500 0.091 0.000 2.575 103 R HA 0.588 4.928 4.340 0.001 0.000 0.293 103 R C -1.509 174.811 176.300 0.034 0.000 0.983 103 R CA -0.627 55.518 56.100 0.075 0.000 0.887 103 R CB 1.676 32.014 30.300 0.064 0.000 1.184 103 R HN 0.763 nan 8.270 nan 0.000 0.445 107 A N 3.821 126.664 122.820 0.039 0.000 2.168 107 A HA 0.382 4.702 4.320 0.001 0.000 0.215 107 A C 0.613 178.216 177.584 0.032 0.000 1.152 107 A CA 0.616 52.680 52.037 0.045 0.000 0.716 107 A CB -0.335 18.650 19.000 -0.024 0.000 0.794 107 A HN 0.719 nan 8.150 nan 0.000 0.465 108 I N 0.910 121.487 120.570 0.013 0.000 2.390 108 I HA 0.238 4.408 4.170 0.001 0.000 0.283 108 I C -2.640 173.475 176.117 -0.005 0.000 1.016 108 I CA -2.482 58.809 61.300 -0.014 0.000 1.151 108 I CB 1.929 39.900 38.000 -0.048 0.000 1.293 108 I HN -0.071 nan 8.210 nan 0.000 0.458 109 P HA -0.039 nan 4.420 nan 0.000 0.255 109 P C -0.555 176.741 177.300 -0.006 0.000 1.161 109 P CA 0.659 63.761 63.100 0.004 0.000 0.768 109 P CB 0.162 31.862 31.700 -0.000 0.000 0.746 110 L N 3.127 124.351 121.223 0.002 0.000 2.678 110 L HA 0.227 4.567 4.340 0.001 0.000 0.250 110 L C 0.627 177.499 176.870 0.003 0.000 1.455 110 L CA -0.569 54.270 54.840 -0.002 0.000 0.823 110 L CB 0.121 42.179 42.059 -0.001 0.000 1.107 110 L HN 0.299 nan 8.230 nan 0.000 0.514 114 C N 0.521 119.830 119.300 0.015 0.000 3.306 114 C HA 0.783 5.243 4.460 0.001 0.000 0.335 114 C C -1.573 173.430 174.990 0.022 0.000 1.382 114 C CA -0.266 58.764 59.018 0.020 0.000 1.254 114 C CB 1.317 29.068 27.740 0.018 0.000 1.555 114 C HN 0.694 nan 8.230 nan 0.000 0.463 115 D N 1.329 121.746 120.400 0.028 0.000 2.478 115 D HA 0.481 5.122 4.640 0.001 0.000 0.263 115 D C -0.338 175.986 176.300 0.039 0.000 1.153 115 D CA -0.107 53.909 54.000 0.026 0.000 1.038 115 D CB 1.208 42.020 40.800 0.021 0.000 1.120 115 D HN 0.660 nan 8.370 nan 0.000 0.564 116 S N -0.805 114.917 115.700 0.037 0.000 2.586 116 S HA 0.124 4.595 4.470 0.001 0.000 0.274 116 S C -0.383 174.271 174.600 0.090 0.000 1.281 116 S CA -0.673 57.563 58.200 0.060 0.000 1.035 116 S CB 0.323 63.546 63.200 0.038 0.000 0.962 116 S HN 0.448 nan 8.310 nan 0.000 0.512 117 Y N 2.446 122.753 120.300 0.012 0.000 2.610 117 Y HA 0.284 4.834 4.550 0.001 0.000 0.332 117 Y C 0.286 176.210 175.900 0.039 0.000 1.201 117 Y CA 0.095 58.209 58.100 0.023 0.000 1.465 117 Y CB 0.280 38.755 38.460 0.026 0.000 1.283 117 Y HN 0.511 nan 8.280 nan 0.000 0.563 118 S N 7.025 122.297 115.700 -0.713 0.000 2.750 118 S HA 0.086 4.557 4.470 0.001 0.000 0.276 118 S C 0.093 174.289 174.600 -0.674 0.000 1.165 118 S CA -0.813 57.027 58.200 -0.600 0.000 1.047 118 S CB -0.293 62.769 63.200 -0.230 0.000 1.056 118 S HN 0.937 nan 8.310 nan 0.000 0.481 119 W N 6.061 126.846 121.300 -0.859 0.000 2.290 119 W HA -0.269 4.392 4.660 0.001 0.000 0.328 119 W C 1.992 178.410 176.519 -0.169 0.000 1.272 119 W CA 3.109 60.228 57.345 -0.378 0.000 1.262 119 W CB -0.725 28.636 29.460 -0.165 0.000 1.151 119 W HN 0.826 nan 8.180 nan 0.000 0.473 120 A N -0.137 122.550 122.820 -0.221 0.000 1.883 120 A HA -0.279 4.041 4.320 0.001 0.000 0.217 120 A C 1.862 179.229 177.584 -0.362 0.000 1.186 120 A CA 2.320 54.096 52.037 -0.434 0.000 0.624 120 A CB -1.172 17.799 19.000 -0.048 0.000 0.822 120 A HN 0.451 nan 8.150 nan 0.000 0.444 121 E N 0.089 120.151 120.200 -0.231 0.000 2.077 121 E HA -0.045 4.306 4.350 0.001 0.000 0.193 121 E C 2.025 178.522 176.600 -0.172 0.000 0.989 121 E CA 1.519 57.820 56.400 -0.166 0.000 0.800 121 E CB -0.465 29.165 29.700 -0.117 0.000 0.746 121 E HN 0.478 nan 8.360 nan 0.000 0.452 122 A N 0.986 123.686 122.820 -0.200 0.000 1.865 122 A HA -0.184 4.137 4.320 0.001 0.000 0.217 122 A C 2.153 179.629 177.584 -0.181 0.000 1.191 122 A CA 1.727 53.693 52.037 -0.118 0.000 0.623 122 A CB -0.747 18.252 19.000 -0.001 0.000 0.826 122 A HN 0.353 nan 8.150 nan 0.000 0.444 123 I N 0.075 120.430 120.570 -0.359 0.000 2.335 123 I HA -0.173 3.998 4.170 0.001 0.000 0.251 123 I C 2.697 178.681 176.117 -0.221 0.000 1.129 123 I CA 1.929 63.021 61.300 -0.347 0.000 1.402 123 I CB -1.442 36.195 38.000 -0.605 0.000 1.069 123 I HN 0.431 nan 8.210 nan 0.000 0.424 124 S N 0.677 116.252 115.700 -0.209 0.000 2.357 124 S HA -0.056 4.415 4.470 0.001 0.000 0.221 124 S C 2.143 176.692 174.600 -0.085 0.000 1.031 124 S CA 0.788 58.909 58.200 -0.132 0.000 0.982 124 S CB -0.122 63.006 63.200 -0.120 0.000 0.853 124 S HN 0.358 nan 8.310 nan 0.000 0.458 125 L N 1.186 122.363 121.223 -0.077 0.000 2.017 125 L HA -0.095 4.246 4.340 0.001 0.000 0.208 125 L C 2.500 179.350 176.870 -0.033 0.000 1.073 125 L CA 1.163 55.979 54.840 -0.041 0.000 0.745 125 L CB -0.596 41.449 42.059 -0.024 0.000 0.894 125 L HN 0.340 nan 8.230 nan 0.000 0.432 126 L N -0.568 120.628 121.223 -0.045 0.000 2.012 126 L HA -0.227 4.113 4.340 0.001 0.000 0.210 126 L C 2.803 179.655 176.870 -0.029 0.000 1.073 126 L CA 1.396 56.217 54.840 -0.032 0.000 0.748 126 L CB -0.535 41.499 42.059 -0.041 0.000 0.891 126 L HN 0.244 nan 8.230 nan 0.000 0.431 127 R N -0.205 120.268 120.500 -0.045 0.000 2.189 127 R HA -0.124 4.216 4.340 0.001 0.000 0.223 127 R C 1.150 177.436 176.300 -0.023 0.000 1.092 127 R CA 0.955 57.034 56.100 -0.034 0.000 0.989 127 R CB -0.345 29.927 30.300 -0.046 0.000 0.876 127 R HN 0.333 nan 8.270 nan 0.000 0.457 128 N N 0.629 119.315 118.700 -0.023 0.000 2.314 128 N HA 0.023 4.763 4.740 0.001 0.000 0.200 128 N C -0.677 174.831 175.510 -0.004 0.000 1.135 128 N CA -0.027 53.015 53.050 -0.014 0.000 0.835 128 N CB 0.251 38.728 38.487 -0.017 0.000 0.989 128 N HN 0.103 nan 8.380 nan 0.000 0.478 129 N N 0.311 119.010 118.700 -0.001 0.000 2.747 129 N HA -0.208 4.532 4.740 0.001 0.000 0.249 129 N C -0.964 174.555 175.510 0.016 0.000 1.107 129 N CA 0.647 53.702 53.050 0.008 0.000 0.707 129 N CB -1.034 37.459 38.487 0.010 0.000 1.054 129 N HN 0.425 nan 8.380 nan 0.000 0.555 130 R N 0.324 120.832 120.500 0.013 0.000 2.338 130 R HA 0.464 4.804 4.340 0.001 0.000 0.317 130 R C 0.077 176.393 176.300 0.027 0.000 0.968 130 R CA -0.711 55.404 56.100 0.026 0.000 0.849 130 R CB 1.716 32.029 30.300 0.023 0.000 1.128 130 R HN -0.124 nan 8.270 nan 0.000 0.448 131 V N 4.538 124.475 119.914 0.037 0.000 2.485 131 V HA 0.018 4.139 4.120 0.001 0.000 0.287 131 V C 0.276 176.387 176.094 0.029 0.000 1.022 131 V CA 0.041 62.359 62.300 0.030 0.000 1.067 131 V CB 1.022 32.864 31.823 0.031 0.000 0.967 131 V HN 0.437 nan 8.190 nan 0.000 0.479 132 V N 7.387 127.315 119.914 0.024 0.000 2.370 132 V HA 0.418 4.538 4.120 0.001 0.000 0.279 132 V C 0.101 176.207 176.094 0.021 0.000 1.029 132 V CA -0.356 61.962 62.300 0.029 0.000 0.870 132 V CB 1.372 33.218 31.823 0.037 0.000 0.984 132 V HN 0.626 nan 8.190 nan 0.000 0.451 133 I N 6.071 126.651 120.570 0.017 0.000 2.321 133 I HA 0.328 4.499 4.170 0.001 0.000 0.291 133 I C -0.927 175.193 176.117 0.005 0.000 0.998 133 I CA -0.630 60.672 61.300 0.002 0.000 1.227 133 I CB 1.498 39.490 38.000 -0.013 0.000 1.368 133 I HN 0.275 nan 8.210 nan 0.000 0.466 134 L N 6.282 127.495 121.223 -0.016 0.000 2.277 134 L HA 0.415 4.755 4.340 0.001 0.000 0.284 134 L C 0.220 177.062 176.870 -0.046 0.000 1.028 134 L CA 0.050 54.862 54.840 -0.047 0.000 0.835 134 L CB 0.694 42.681 42.059 -0.121 0.000 1.215 134 L HN 0.517 nan 8.230 nan 0.000 0.425 135 S N 1.708 117.391 115.700 -0.027 0.000 2.722 135 S HA 0.756 5.227 4.470 0.001 0.000 0.292 135 S C 0.738 175.324 174.600 -0.022 0.000 1.135 135 S CA -0.010 58.180 58.200 -0.018 0.000 1.003 135 S CB 1.631 64.829 63.200 -0.003 0.000 1.067 135 S HN 0.827 nan 8.310 nan 0.000 0.546 136 A N 0.007 122.822 122.820 -0.007 0.000 2.905 136 A HA -0.002 4.318 4.320 0.001 0.000 0.260 136 A C 1.433 179.009 177.584 -0.013 0.000 1.398 136 A CA 1.307 53.343 52.037 -0.003 0.000 0.840 136 A CB -2.288 16.709 19.000 -0.005 0.000 1.059 136 A HN 2.386 nan 8.150 nan 0.000 0.647 137 G N -0.917 107.871 108.800 -0.020 0.000 2.698 137 G HA2 -0.288 3.673 3.960 0.001 0.000 0.337 137 G HA3 -0.288 3.673 3.960 0.001 0.000 0.337 137 G C 1.653 176.510 174.900 -0.072 0.000 1.286 137 G CA 2.724 47.808 45.100 -0.027 0.000 1.000 137 G HN 2.353 nan 8.290 nan 0.000 0.547 138 T N -1.690 112.818 114.554 -0.076 0.000 3.081 138 T HA 0.449 4.800 4.350 0.001 0.000 0.250 138 T C 2.353 176.974 174.700 -0.132 0.000 1.100 138 T CA 1.554 63.562 62.100 -0.154 0.000 1.038 138 T CB 0.321 69.008 68.868 -0.302 0.000 0.962 138 T HN 2.728 nan 8.240 nan 0.000 0.516 139 G N 1.315 110.075 108.800 -0.068 0.000 2.195 139 G HA2 -0.215 3.746 3.960 0.001 0.000 0.246 139 G HA3 -0.215 3.746 3.960 0.001 0.000 0.246 139 G C -0.111 174.785 174.900 -0.006 0.000 0.984 139 G CA -0.082 44.999 45.100 -0.032 0.000 0.633 139 G HN 0.635 nan 8.290 nan 0.000 0.525 140 N N 1.274 119.947 118.700 -0.045 0.000 2.319 140 N HA 0.590 5.330 4.740 0.001 0.000 0.305 140 N C -2.564 173.024 175.510 0.130 0.000 1.103 140 N CA -1.148 51.916 53.050 0.023 0.000 0.815 140 N CB 2.615 41.056 38.487 -0.075 0.000 1.288 140 N HN 0.166 nan 8.380 nan 0.000 0.493 141 P HA 0.279 nan 4.420 nan 0.000 0.274 141 P C -0.431 176.963 177.300 0.156 0.000 1.256 141 P CA -0.071 62.974 63.100 -0.091 0.000 0.795 141 P CB 0.562 31.984 31.700 -0.464 0.000 1.038 142 F N -4.158 115.878 119.950 0.144 0.000 2.965 142 F HA -0.185 4.342 4.527 0.000 0.000 0.287 142 F C -0.209 175.494 175.800 -0.162 0.000 0.790 142 F CA 0.781 58.788 58.000 0.012 0.000 1.279 142 F CB -2.643 36.351 39.000 -0.010 0.000 1.409 142 F HN 0.104 nan 8.300 nan 0.000 0.446 143 F N -1.141 118.868 119.950 0.099 0.000 2.626 143 F HA 0.661 5.189 4.527 0.001 0.000 0.311 143 F C 0.455 176.279 175.800 0.041 0.000 1.088 143 F CA -0.583 57.462 58.000 0.075 0.000 0.949 143 F CB 1.796 40.834 39.000 0.064 0.000 1.322 143 F HN -0.117 nan 8.300 nan 0.000 0.461 144 T N -3.701 110.981 114.554 0.213 0.000 2.950 144 T HA 0.344 4.695 4.350 0.001 0.000 0.288 144 T C 0.804 175.582 174.700 0.129 0.000 1.035 144 T CA -0.047 62.130 62.100 0.129 0.000 1.028 144 T CB 1.413 70.330 68.868 0.082 0.000 1.109 144 T HN 0.707 nan 8.240 nan 0.000 0.514 145 T N -1.684 112.919 114.554 0.083 0.000 3.007 145 T HA -0.069 4.282 4.350 0.001 0.000 0.270 145 T C 1.164 175.900 174.700 0.061 0.000 1.107 145 T CA 0.923 63.059 62.100 0.060 0.000 1.118 145 T CB -0.548 68.343 68.868 0.038 0.000 0.889 145 T HN 0.570 nan 8.240 nan 0.000 0.506 146 D N 1.681 122.124 120.400 0.073 0.000 2.097 146 D HA -0.046 4.594 4.640 0.001 0.000 0.195 146 D C 2.447 178.802 176.300 0.092 0.000 0.989 146 D CA 1.206 55.253 54.000 0.078 0.000 0.827 146 D CB -0.472 40.379 40.800 0.086 0.000 0.966 146 D HN 0.359 nan 8.370 nan 0.000 0.456 147 S N 0.091 115.866 115.700 0.125 0.000 2.382 147 S HA -0.138 4.333 4.470 0.001 0.000 0.228 147 S C 2.002 176.658 174.600 0.093 0.000 1.027 147 S CA 1.068 59.360 58.200 0.154 0.000 0.991 147 S CB -0.126 63.259 63.200 0.307 0.000 0.823 147 S HN 0.368 nan 8.310 nan 0.000 0.469 148 A N 1.177 124.035 122.820 0.063 0.000 1.969 148 A HA 0.230 4.550 4.320 0.001 0.000 0.218 148 A C 2.287 179.858 177.584 -0.022 0.000 1.169 148 A CA 1.453 53.485 52.037 -0.009 0.000 0.635 148 A CB -0.822 18.162 19.000 -0.027 0.000 0.810 148 A HN 0.497 nan 8.150 nan 0.000 0.445 149 A N -0.899 121.926 122.820 0.008 0.000 1.873 149 A HA -0.153 4.168 4.320 0.001 0.000 0.215 149 A C 2.279 179.867 177.584 0.006 0.000 1.186 149 A CA 1.670 53.711 52.037 0.007 0.000 0.616 149 A CB -1.188 17.830 19.000 0.029 0.000 0.823 149 A HN 0.579 nan 8.150 nan 0.000 0.442 150 C N -1.338 117.974 119.300 0.020 0.000 2.457 150 C HA 0.017 4.478 4.460 0.001 0.000 0.278 150 C C 2.529 177.501 174.990 -0.031 0.000 1.309 150 C CA 0.938 59.960 59.018 0.007 0.000 1.735 150 C CB -1.322 26.433 27.740 0.026 0.000 1.992 150 C HN 0.680 nan 8.230 nan 0.000 0.493 151 L N 1.368 122.572 121.223 -0.033 0.000 1.976 151 L HA -0.074 4.266 4.340 0.001 0.000 0.209 151 L C 2.638 179.472 176.870 -0.059 0.000 1.071 151 L CA 1.976 56.776 54.840 -0.066 0.000 0.746 151 L CB -0.699 41.322 42.059 -0.063 0.000 0.890 151 L HN 0.129 nan 8.230 nan 0.000 0.432 152 R N 0.218 120.682 120.500 -0.061 0.000 2.081 152 R HA -0.030 4.311 4.340 0.001 0.000 0.235 152 R C 2.260 178.566 176.300 0.010 0.000 1.131 152 R CA 1.158 57.231 56.100 -0.046 0.000 0.960 152 R CB -1.818 28.412 30.300 -0.115 0.000 0.856 152 R HN 0.579 nan 8.270 nan 0.000 0.436 153 G N 1.246 110.042 108.800 -0.007 0.000 2.469 153 G HA2 -0.228 3.733 3.960 0.001 0.000 0.219 153 G HA3 -0.228 3.733 3.960 0.001 0.000 0.219 153 G C 1.586 176.494 174.900 0.013 0.000 1.150 153 G CA 0.783 45.886 45.100 0.005 0.000 0.763 153 G HN 0.295 nan 8.290 nan 0.000 0.561 154 I N 0.273 120.830 120.570 -0.023 0.000 2.406 154 I HA -0.045 4.126 4.170 0.001 0.000 0.249 154 I C 2.688 178.817 176.117 0.020 0.000 1.122 154 I CA 0.808 62.080 61.300 -0.047 0.000 1.431 154 I CB -0.240 37.625 38.000 -0.224 0.000 1.087 154 I HN 0.243 nan 8.210 nan 0.000 0.424 155 E N 1.529 121.769 120.200 0.066 0.000 2.031 155 E HA -0.203 4.148 4.350 0.001 0.000 0.193 155 E C 2.088 178.939 176.600 0.418 0.000 0.994 155 E CA 1.631 58.157 56.400 0.211 0.000 0.800 155 E CB -0.249 29.630 29.700 0.298 0.000 0.752 155 E HN 0.618 nan 8.360 nan 0.000 0.447 156 I N -0.750 119.992 120.570 0.287 0.000 3.550 156 I HA 0.071 4.242 4.170 0.001 0.000 0.295 156 I C -0.442 175.756 176.117 0.136 0.000 1.291 156 I CA 0.234 61.651 61.300 0.196 0.000 1.298 156 I CB -0.420 37.639 38.000 0.098 0.000 1.026 156 I HN -0.030 nan 8.210 nan 0.000 0.491 157 E N 1.250 121.534 120.200 0.141 0.000 2.252 157 E HA -0.202 4.149 4.350 0.001 0.000 0.218 157 E C 0.391 177.030 176.600 0.066 0.000 1.253 157 E CA 0.176 56.636 56.400 0.101 0.000 0.705 157 E CB -1.056 28.714 29.700 0.118 0.000 1.172 157 E HN 0.777 nan 8.360 nan 0.000 0.369 158 A N 0.463 123.311 122.820 0.046 0.000 2.386 158 A HA 0.228 4.548 4.320 0.001 0.000 0.248 158 A C 0.888 178.483 177.584 0.018 0.000 1.082 158 A CA 0.273 52.322 52.037 0.019 0.000 0.789 158 A CB 0.342 19.339 19.000 -0.006 0.000 1.025 158 A HN 0.478 nan 8.150 nan 0.000 0.490 159 N N -1.078 117.627 118.700 0.008 0.000 2.409 159 N HA 0.184 4.924 4.740 0.001 0.000 0.179 159 N C -0.143 175.345 175.510 -0.036 0.000 1.032 159 N CA 0.847 53.925 53.050 0.047 0.000 0.898 159 N CB 0.416 39.006 38.487 0.173 0.000 0.971 159 N HN 0.434 nan 8.380 nan 0.000 0.441 160 V N -0.172 119.644 119.914 -0.164 0.000 3.234 160 V HA 0.219 4.340 4.120 0.001 0.000 0.280 160 V C -1.766 174.228 176.094 -0.167 0.000 1.580 160 V CA -0.805 61.370 62.300 -0.209 0.000 1.032 160 V CB 1.976 33.498 31.823 -0.502 0.000 1.203 160 V HN -0.370 nan 8.190 nan 0.000 0.459 161 V N 5.895 125.762 119.914 -0.079 0.000 2.370 161 V HA 0.499 4.620 4.120 0.001 0.000 0.283 161 V C -0.104 175.991 176.094 0.002 0.000 1.023 161 V CA -0.432 61.854 62.300 -0.023 0.000 0.857 161 V CB 1.344 33.184 31.823 0.028 0.000 0.985 161 V HN 0.639 nan 8.190 nan 0.000 0.443 162 L N 5.543 126.781 121.223 0.027 0.000 2.255 162 L HA 0.492 4.833 4.340 0.001 0.000 0.289 162 L C 0.344 177.363 176.870 0.248 0.000 1.046 162 L CA -0.282 54.648 54.840 0.151 0.000 0.816 162 L CB 1.015 43.139 42.059 0.110 0.000 1.197 162 L HN 0.550 nan 8.230 nan 0.000 0.427 163 K N 3.662 124.199 120.400 0.228 0.000 2.266 163 K HA 0.475 4.796 4.320 0.001 0.000 0.274 163 K C -0.193 176.362 176.600 -0.075 0.000 1.090 163 K CA -0.448 55.899 56.287 0.101 0.000 0.925 163 K CB 1.056 33.605 32.500 0.082 0.000 1.225 163 K HN 0.680 nan 8.250 nan 0.000 0.458 164 A N 3.429 126.133 122.820 -0.193 0.000 2.454 164 A HA 0.262 4.583 4.320 0.001 0.000 0.260 164 A C 0.187 177.558 177.584 -0.355 0.000 1.106 164 A CA -0.057 51.631 52.037 -0.582 0.000 0.780 164 A CB 0.198 19.007 19.000 -0.319 0.000 1.044 164 A HN 0.826 nan 8.150 nan 0.000 0.498 165 T N -0.482 113.828 114.554 -0.407 0.000 2.838 165 T HA 0.513 4.864 4.350 0.001 0.000 0.292 165 T C 0.189 174.788 174.700 -0.169 0.000 1.113 165 T CA -0.769 61.213 62.100 -0.196 0.000 1.008 165 T CB 1.375 70.177 68.868 -0.110 0.000 1.259 165 T HN 0.436 nan 8.240 nan 0.000 0.520 166 K N 0.107 120.452 120.400 -0.091 0.000 2.437 166 K HA 0.463 4.784 4.320 0.001 0.000 0.198 166 K C -0.267 176.313 176.600 -0.033 0.000 1.024 166 K CA -0.121 56.127 56.287 -0.065 0.000 1.148 166 K CB 0.400 32.869 32.500 -0.053 0.000 0.860 166 K HN 0.307 nan 8.250 nan 0.000 0.515 167 V N 0.749 120.657 119.914 -0.011 0.000 2.960 167 V HA 0.044 4.165 4.120 0.001 0.000 0.315 167 V C 0.427 176.603 176.094 0.138 0.000 1.087 167 V CA -0.563 61.778 62.300 0.068 0.000 0.982 167 V CB 2.008 33.889 31.823 0.095 0.000 1.039 167 V HN 0.067 nan 8.190 nan 0.000 0.437 168 D N 1.682 122.233 120.400 0.251 0.000 2.218 168 D HA 0.143 4.783 4.640 0.001 0.000 0.204 168 D C 0.734 177.141 176.300 0.178 0.000 0.976 168 D CA 1.685 55.816 54.000 0.218 0.000 0.853 168 D CB 0.368 41.309 40.800 0.234 0.000 0.939 168 D HN 0.772 nan 8.370 nan 0.000 0.481 169 G N -1.469 107.462 108.800 0.219 0.000 2.435 169 G HA2 0.292 4.253 3.960 0.001 0.000 0.228 169 G HA3 0.292 4.253 3.960 0.001 0.000 0.228 169 G C -1.608 173.375 174.900 0.137 0.000 1.198 169 G CA -0.480 44.678 45.100 0.096 0.000 0.948 169 G HN -0.062 nan 8.290 nan 0.000 0.487 170 V N 1.314 121.253 119.914 0.042 0.000 2.394 170 V HA 0.664 4.784 4.120 0.001 0.000 0.282 170 V C -0.691 175.475 176.094 0.120 0.000 1.031 170 V CA -0.254 62.129 62.300 0.138 0.000 0.881 170 V CB 0.642 32.513 31.823 0.079 0.000 0.982 170 V HN 0.436 nan 8.190 nan 0.000 0.451 171 F N 1.679 121.736 119.950 0.178 0.000 2.518 171 F HA 0.387 4.914 4.527 0.001 0.000 0.338 171 F C 1.832 177.779 175.800 0.246 0.000 1.065 171 F CA -0.302 57.798 58.000 0.167 0.000 1.012 171 F CB 1.522 40.562 39.000 0.067 0.000 1.297 171 F HN 0.577 nan 8.300 nan 0.000 0.489 172 T N -1.321 113.443 114.554 0.350 0.000 2.995 172 T HA 0.472 4.822 4.350 0.001 0.000 0.269 172 T C 0.385 175.206 174.700 0.201 0.000 1.091 172 T CA 0.771 63.033 62.100 0.270 0.000 1.128 172 T CB -0.170 68.757 68.868 0.099 0.000 0.891 172 T HN 0.715 nan 8.240 nan 0.000 0.492 173 A N 0.277 123.213 122.820 0.194 0.000 2.566 173 A HA 0.492 4.813 4.320 0.001 0.000 0.290 173 A C -1.547 176.075 177.584 0.063 0.000 1.071 173 A CA -0.778 51.321 52.037 0.104 0.000 0.658 173 A CB 0.436 19.472 19.000 0.060 0.000 1.285 173 A HN 0.126 nan 8.150 nan 0.000 0.427 174 D N 1.402 121.800 120.400 -0.003 0.000 2.451 174 D HA 0.122 4.763 4.640 0.001 0.000 0.254 174 D C -1.198 175.003 176.300 -0.164 0.000 1.204 174 D CA -0.769 53.179 54.000 -0.087 0.000 0.896 174 D CB 1.068 41.828 40.800 -0.066 0.000 1.136 174 D HN 0.213 nan 8.370 nan 0.000 0.499 175 P HA -0.057 nan 4.420 nan 0.000 0.229 175 P C 0.704 177.857 177.300 -0.244 0.000 1.160 175 P CA 0.475 63.332 63.100 -0.405 0.000 0.777 175 P CB 0.336 31.456 31.700 -0.967 0.000 0.814 176 A N 0.391 123.088 122.820 -0.206 0.000 2.081 176 A HA 0.044 4.364 4.320 0.001 0.000 0.214 176 A C 1.761 179.293 177.584 -0.087 0.000 1.158 176 A CA 0.687 52.646 52.037 -0.130 0.000 0.724 176 A CB -0.346 18.584 19.000 -0.117 0.000 0.826 176 A HN 0.159 nan 8.150 nan 0.000 0.463 177 K N -0.149 120.202 120.400 -0.082 0.000 2.478 177 K HA 0.203 4.523 4.320 0.001 0.000 0.205 177 K C -1.105 175.469 176.600 -0.043 0.000 1.033 177 K CA 0.046 56.302 56.287 -0.052 0.000 1.091 177 K CB 0.602 33.076 32.500 -0.043 0.000 0.844 177 K HN 0.210 nan 8.250 nan 0.000 0.507 178 D N 0.461 120.830 120.400 -0.053 0.000 2.192 178 D HA 0.010 4.651 4.640 0.001 0.000 0.200 178 D C -2.458 173.820 176.300 -0.038 0.000 1.281 178 D CA -1.001 52.978 54.000 -0.034 0.000 0.895 178 D CB 1.368 42.156 40.800 -0.020 0.000 1.643 178 D HN -0.153 nan 8.370 nan 0.000 0.510 179 P HA -0.010 nan 4.420 nan 0.000 0.242 179 P C 1.054 178.356 177.300 0.003 0.000 1.197 179 P CA 0.420 63.509 63.100 -0.019 0.000 0.765 179 P CB 0.418 32.109 31.700 -0.015 0.000 0.936 180 T N -1.162 113.397 114.554 0.008 0.000 3.054 180 T HA 0.256 4.607 4.350 0.001 0.000 0.259 180 T C 0.947 175.671 174.700 0.039 0.000 1.092 180 T CA 0.132 62.243 62.100 0.018 0.000 1.121 180 T CB -0.495 68.381 68.868 0.013 0.000 0.912 180 T HN 0.080 nan 8.240 nan 0.000 0.489 181 A N 1.822 124.677 122.820 0.058 0.000 2.561 181 A HA 0.473 4.793 4.320 0.001 0.000 0.234 181 A C 0.840 178.565 177.584 0.234 0.000 1.055 181 A CA 0.367 52.486 52.037 0.138 0.000 0.756 181 A CB -0.072 19.009 19.000 0.135 0.000 0.986 181 A HN 0.613 nan 8.150 nan 0.000 0.505 185 E N 1.204 121.443 120.200 0.064 0.000 2.400 185 E HA 0.056 4.406 4.350 0.001 0.000 0.195 185 E C -0.223 176.405 176.600 0.047 0.000 1.012 185 E CA 0.500 56.918 56.400 0.029 0.000 0.875 185 E CB 0.723 30.426 29.700 0.005 0.000 0.859 185 E HN 0.646 nan 8.360 nan 0.000 0.498 186 Q N 0.004 119.847 119.800 0.072 0.000 2.545 186 Q HA 0.439 4.780 4.340 0.001 0.000 0.273 186 Q C -2.076 173.936 176.000 0.020 0.000 0.975 186 Q CA -0.569 55.254 55.803 0.034 0.000 0.876 186 Q CB 1.273 30.023 28.738 0.019 0.000 1.472 186 Q HN 0.087 nan 8.270 nan 0.000 0.389 187 L N 1.077 122.274 121.223 -0.045 0.000 2.568 187 L HA 0.649 4.989 4.340 0.001 0.000 0.257 187 L C -0.702 176.089 176.870 -0.131 0.000 1.024 187 L CA -0.799 53.984 54.840 -0.094 0.000 0.854 187 L CB 2.727 44.681 42.059 -0.175 0.000 1.460 187 L HN 0.896 nan 8.230 nan 0.000 0.409 188 T N -3.668 110.818 114.554 -0.112 0.000 2.940 188 T HA 0.416 4.767 4.350 0.001 0.000 0.288 188 T C 0.856 175.516 174.700 -0.066 0.000 1.033 188 T CA -0.458 61.550 62.100 -0.153 0.000 1.033 188 T CB 0.907 69.746 68.868 -0.048 0.000 1.079 188 T HN 0.428 nan 8.240 nan 0.000 0.496 189 Y N 0.916 121.256 120.300 0.066 0.000 2.193 189 Y HA -0.158 4.393 4.550 0.001 0.000 0.285 189 Y C 3.169 179.195 175.900 0.210 0.000 1.166 189 Y CA 1.542 59.733 58.100 0.151 0.000 1.181 189 Y CB -0.629 37.767 38.460 -0.106 0.000 0.976 189 Y HN 0.625 nan 8.280 nan 0.000 0.520 190 S N -0.394 115.454 115.700 0.246 0.000 2.368 190 S HA -0.209 4.262 4.470 0.001 0.000 0.225 190 S C 1.853 176.513 174.600 0.101 0.000 1.030 190 S CA 1.479 59.773 58.200 0.157 0.000 0.999 190 S CB -0.243 63.018 63.200 0.102 0.000 0.844 190 S HN 0.370 nan 8.310 nan 0.000 0.459 191 E N 1.212 121.448 120.200 0.060 0.000 2.107 191 E HA -0.037 4.314 4.350 0.001 0.000 0.191 191 E C 1.912 178.493 176.600 -0.031 0.000 0.982 191 E CA 0.588 56.990 56.400 0.003 0.000 0.809 191 E CB -0.367 29.312 29.700 -0.035 0.000 0.756 191 E HN 0.237 nan 8.360 nan 0.000 0.459 192 V N 0.668 120.577 119.914 -0.007 0.000 2.287 192 V HA -0.274 3.847 4.120 0.001 0.000 0.248 192 V C 2.368 178.410 176.094 -0.086 0.000 1.053 192 V CA 1.756 64.008 62.300 -0.081 0.000 1.027 192 V CB -0.473 31.331 31.823 -0.031 0.000 0.646 192 V HN 0.316 nan 8.190 nan 0.000 0.447 193 L N -0.326 120.906 121.223 0.016 0.000 2.109 193 L HA -0.144 4.197 4.340 0.001 0.000 0.207 193 L C 2.607 179.479 176.870 0.003 0.000 1.086 193 L CA 1.638 56.484 54.840 0.009 0.000 0.760 193 L CB -0.555 41.566 42.059 0.104 0.000 0.910 193 L HN 0.386 nan 8.230 nan 0.000 0.437 194 E N 1.278 121.488 120.200 0.017 0.000 2.047 194 E HA -0.198 4.152 4.350 0.001 0.000 0.191 194 E C 1.764 178.366 176.600 0.003 0.000 0.987 194 E CA 1.506 57.915 56.400 0.015 0.000 0.799 194 E CB 0.015 29.729 29.700 0.023 0.000 0.752 194 E HN 0.218 nan 8.360 nan 0.000 0.449 195 K N 0.661 121.055 120.400 -0.009 0.000 2.522 195 K HA 0.019 4.340 4.320 0.001 0.000 0.194 195 K C -0.466 176.127 176.600 -0.013 0.000 1.026 195 K CA 0.513 56.799 56.287 -0.001 0.000 1.119 195 K CB 0.236 32.738 32.500 0.003 0.000 0.856 195 K HN 0.102 nan 8.250 nan 0.000 0.513 196 E N 0.454 120.635 120.200 -0.032 0.000 2.360 196 E HA -0.242 4.108 4.350 0.001 0.000 0.238 196 E C -0.616 175.950 176.600 -0.057 0.000 1.186 196 E CA 0.703 57.078 56.400 -0.042 0.000 0.719 196 E CB -2.092 27.597 29.700 -0.018 0.000 1.236 196 E HN 0.418 nan 8.360 nan 0.000 0.386 197 L N 0.417 121.581 121.223 -0.097 0.000 2.349 197 L HA 0.232 4.573 4.340 0.001 0.000 0.275 197 L C 1.046 177.831 176.870 -0.143 0.000 1.115 197 L CA -0.120 54.657 54.840 -0.104 0.000 0.820 197 L CB 0.745 42.707 42.059 -0.162 0.000 1.135 197 L HN -0.036 nan 8.230 nan 0.000 0.445 198 K N 3.101 123.450 120.400 -0.084 0.000 2.263 198 K HA 0.451 4.772 4.320 0.001 0.000 0.282 198 K C -0.928 175.624 176.600 -0.080 0.000 1.089 198 K CA -0.383 55.850 56.287 -0.090 0.000 0.907 198 K CB 0.730 33.206 32.500 -0.039 0.000 1.148 198 K HN 0.381 nan 8.250 nan 0.000 0.470 202 L N 2.919 124.163 121.223 0.035 0.000 2.013 202 L HA -0.200 4.141 4.340 0.001 0.000 0.212 202 L C 2.338 179.274 176.870 0.110 0.000 1.073 202 L CA 2.910 57.791 54.840 0.068 0.000 0.753 202 L CB -0.623 41.448 42.059 0.019 0.000 0.890 202 L HN 0.675 nan 8.230 nan 0.000 0.432 203 A N -0.534 122.315 122.820 0.049 0.000 1.859 203 A HA -0.240 4.080 4.320 0.001 0.000 0.217 203 A C 2.468 180.113 177.584 0.102 0.000 1.198 203 A CA 2.677 54.739 52.037 0.041 0.000 0.629 203 A CB -1.444 17.527 19.000 -0.049 0.000 0.830 203 A HN 0.633 nan 8.150 nan 0.000 0.446 204 A N -1.315 121.579 122.820 0.124 0.000 1.851 204 A HA -0.075 4.246 4.320 0.001 0.000 0.216 204 A C 2.065 179.742 177.584 0.156 0.000 1.195 204 A CA 1.823 53.946 52.037 0.142 0.000 0.622 204 A CB -0.929 18.158 19.000 0.145 0.000 0.831 204 A HN 0.670 nan 8.150 nan 0.000 0.444 205 F N 1.388 121.359 119.950 0.035 0.000 2.027 205 F HA -0.262 4.266 4.527 0.001 0.000 0.297 205 F C 2.642 178.428 175.800 -0.023 0.000 1.129 205 F CA 2.586 60.607 58.000 0.036 0.000 1.195 205 F CB -0.986 38.043 39.000 0.048 0.000 0.960 205 F HN 0.257 nan 8.300 nan 0.000 0.485 206 T N 1.293 115.919 114.554 0.120 0.000 2.680 206 T HA -0.289 4.061 4.350 0.001 0.000 0.268 206 T C 1.819 176.453 174.700 -0.111 0.000 1.033 206 T CA 1.760 63.847 62.100 -0.021 0.000 1.152 206 T CB -0.785 68.115 68.868 0.052 0.000 0.859 206 T HN 0.272 nan 8.240 nan 0.000 0.452 207 L N 1.357 122.564 121.223 -0.026 0.000 2.017 207 L HA 0.063 4.404 4.340 0.001 0.000 0.208 207 L C 2.623 179.488 176.870 -0.008 0.000 1.073 207 L CA 2.043 56.900 54.840 0.028 0.000 0.745 207 L CB -1.128 40.968 42.059 0.062 0.000 0.894 207 L HN 0.234 nan 8.230 nan 0.000 0.432 208 A N -0.495 122.245 122.820 -0.133 0.000 1.972 208 A HA -0.235 4.086 4.320 0.001 0.000 0.219 208 A C 2.541 179.832 177.584 -0.489 0.000 1.169 208 A CA 1.708 53.629 52.037 -0.193 0.000 0.635 208 A CB -0.660 18.250 19.000 -0.150 0.000 0.810 208 A HN 0.536 nan 8.150 nan 0.000 0.446 209 R N -0.188 119.788 120.500 -0.874 0.000 2.075 209 R HA -0.146 4.194 4.340 0.001 0.000 0.232 209 R C 1.220 177.168 176.300 -0.587 0.000 1.126 209 R CA 1.747 57.059 56.100 -1.314 0.000 0.963 209 R CB -0.330 29.314 30.300 -1.093 0.000 0.858 209 R HN 0.454 nan 8.270 nan 0.000 0.435 210 D N -0.389 119.800 120.400 -0.351 0.000 2.178 210 D HA -0.134 4.507 4.640 0.001 0.000 0.201 210 D C 0.913 176.988 176.300 -0.375 0.000 0.980 210 D CA 1.327 55.147 54.000 -0.301 0.000 0.842 210 D CB -0.112 40.525 40.800 -0.273 0.000 0.948 210 D HN 0.504 nan 8.370 nan 0.000 0.472 211 H N 0.022 119.004 119.070 -0.147 0.000 2.520 211 H HA 0.231 4.787 4.556 0.001 0.000 0.284 211 H C -0.046 175.250 175.328 -0.053 0.000 1.037 211 H CA -0.195 55.806 56.048 -0.078 0.000 1.168 211 H CB 0.272 30.001 29.762 -0.055 0.000 1.497 211 H HN -0.093 nan 8.280 nan 0.000 0.547 212 K N 0.660 121.049 120.400 -0.017 0.000 3.077 212 K HA -0.187 4.134 4.320 0.001 0.000 0.264 212 K C -0.632 176.053 176.600 0.140 0.000 1.008 212 K CA 0.132 56.466 56.287 0.079 0.000 0.740 212 K CB -1.239 31.308 32.500 0.078 0.000 1.273 212 K HN 0.415 nan 8.250 nan 0.000 0.477 213 L N 2.225 123.522 121.223 0.123 0.000 2.283 213 L HA 0.228 4.569 4.340 0.001 0.000 0.287 213 L C -1.702 175.276 176.870 0.181 0.000 1.073 213 L CA -1.887 53.024 54.840 0.118 0.000 0.822 213 L CB 0.590 42.688 42.059 0.065 0.000 1.186 213 L HN -0.050 nan 8.230 nan 0.000 0.436 214 P HA 0.140 nan 4.420 nan 0.000 0.268 214 P C -0.847 176.490 177.300 0.062 0.000 1.205 214 P CA 0.143 63.296 63.100 0.089 0.000 0.771 214 P CB 1.062 32.803 31.700 0.069 0.000 0.858 215 I N 3.158 123.761 120.570 0.054 0.000 2.433 215 I HA 0.424 4.595 4.170 0.001 0.000 0.292 215 I C 0.753 176.912 176.117 0.070 0.000 1.001 215 I CA -0.773 60.572 61.300 0.075 0.000 1.119 215 I CB 2.240 40.323 38.000 0.138 0.000 1.289 215 I HN 0.135 nan 8.210 nan 0.000 0.438 216 R N 4.789 125.341 120.500 0.086 0.000 2.360 216 R HA 0.594 4.935 4.340 0.001 0.000 0.318 216 R C -1.301 175.125 176.300 0.210 0.000 0.950 216 R CA -0.685 55.491 56.100 0.126 0.000 0.837 216 R CB 2.234 32.596 30.300 0.104 0.000 1.165 216 R HN 0.372 nan 8.270 nan 0.000 0.458 217 V N 6.081 126.108 119.914 0.188 0.000 2.407 217 V HA 0.472 4.593 4.120 0.001 0.000 0.278 217 V C -0.205 176.040 176.094 0.253 0.000 1.037 217 V CA -0.358 62.050 62.300 0.180 0.000 0.900 217 V CB 0.562 32.452 31.823 0.110 0.000 0.983 217 V HN 0.651 nan 8.190 nan 0.000 0.459 218 F N 2.936 122.919 119.950 0.056 0.000 2.726 218 F HA 0.708 5.236 4.527 0.001 0.000 0.324 218 F C -0.637 175.200 175.800 0.062 0.000 1.140 218 F CA -1.074 56.961 58.000 0.058 0.000 0.964 218 F CB 1.666 40.696 39.000 0.050 0.000 1.399 218 F HN 0.346 nan 8.300 nan 0.000 0.491 222 K N 3.434 123.878 120.400 0.074 0.000 2.292 222 K HA 0.285 4.606 4.320 0.001 0.000 0.290 222 K C -2.613 174.042 176.600 0.091 0.000 1.083 222 K CA -1.239 55.096 56.287 0.080 0.000 0.918 222 K CB 0.587 33.146 32.500 0.098 0.000 1.089 222 K HN -0.204 nan 8.250 nan 0.000 0.473 223 P HA -0.045 nan 4.420 nan 0.000 0.262 223 P C 0.428 177.763 177.300 0.057 0.000 1.182 223 P CA 0.961 64.096 63.100 0.058 0.000 0.761 223 P CB 0.742 32.466 31.700 0.040 0.000 0.795 224 G N 2.736 111.569 108.800 0.055 0.000 2.241 224 G HA2 -0.352 3.609 3.960 0.001 0.000 0.244 224 G HA3 -0.352 3.609 3.960 0.001 0.000 0.244 224 G C 1.256 176.179 174.900 0.038 0.000 0.998 224 G CA 0.577 45.701 45.100 0.039 0.000 0.621 224 G HN 0.662 nan 8.290 nan 0.000 0.519 225 A N 0.248 123.115 122.820 0.078 0.000 1.859 225 A HA 0.122 4.443 4.320 0.001 0.000 0.217 225 A C 2.423 179.975 177.584 -0.052 0.000 1.198 225 A CA 2.621 54.714 52.037 0.093 0.000 0.629 225 A CB -0.507 18.651 19.000 0.263 0.000 0.830 225 A HN 1.382 nan 8.150 nan 0.000 0.446 226 L N -0.110 121.077 121.223 -0.061 0.000 2.043 226 L HA -0.198 4.143 4.340 0.001 0.000 0.212 226 L C 2.500 179.263 176.870 -0.178 0.000 1.075 226 L CA 2.645 57.317 54.840 -0.280 0.000 0.752 226 L CB -0.688 41.328 42.059 -0.072 0.000 0.891 226 L HN 0.516 nan 8.230 nan 0.000 0.432 227 R N -0.915 119.544 120.500 -0.069 0.000 2.075 227 R HA -0.166 4.175 4.340 0.001 0.000 0.232 227 R C 2.564 178.837 176.300 -0.044 0.000 1.126 227 R CA 1.479 57.555 56.100 -0.040 0.000 0.963 227 R CB -0.252 30.041 30.300 -0.012 0.000 0.858 227 R HN 0.333 nan 8.270 nan 0.000 0.435 228 R N -0.044 120.431 120.500 -0.042 0.000 2.081 228 R HA -0.105 4.236 4.340 0.001 0.000 0.235 228 R C 2.183 178.457 176.300 -0.044 0.000 1.131 228 R CA 1.625 57.707 56.100 -0.031 0.000 0.960 228 R CB -0.232 30.062 30.300 -0.010 0.000 0.856 228 R HN 0.128 nan 8.270 nan 0.000 0.436 229 V N 0.508 120.367 119.914 -0.090 0.000 2.392 229 V HA -0.160 3.961 4.120 0.001 0.000 0.249 229 V C 1.374 177.486 176.094 0.030 0.000 1.059 229 V CA 1.177 63.429 62.300 -0.079 0.000 1.051 229 V CB -0.090 31.555 31.823 -0.298 0.000 0.658 229 V HN 0.049 nan 8.190 nan 0.000 0.455 233 E N 0.940 121.116 120.200 -0.039 0.000 2.242 233 E HA 0.291 4.641 4.350 0.001 0.000 0.275 233 E C 0.030 176.626 176.600 -0.008 0.000 1.002 233 E CA -0.749 55.639 56.400 -0.021 0.000 0.841 233 E CB 1.717 31.407 29.700 -0.016 0.000 1.109 233 E HN 0.137 nan 8.360 nan 0.000 0.394 234 K N 3.059 123.457 120.400 -0.002 0.000 2.366 234 K HA -0.114 4.207 4.320 0.001 0.000 0.272 234 K C -0.714 175.898 176.600 0.019 0.000 1.151 234 K CA 0.971 57.263 56.287 0.007 0.000 1.173 234 K CB 0.195 32.697 32.500 0.004 0.000 0.853 234 K HN 0.344 nan 8.250 nan 0.000 0.473 235 E N 2.863 123.082 120.200 0.032 0.000 2.522 235 E HA 0.241 4.591 4.350 0.001 0.000 0.315 235 E C -0.321 176.332 176.600 0.088 0.000 0.917 235 E CA 0.508 56.942 56.400 0.056 0.000 0.796 235 E CB 1.378 31.105 29.700 0.046 0.000 1.323 235 E HN 0.907 nan 8.360 nan 0.000 0.397 236 G N 2.459 111.321 108.800 0.103 0.000 2.642 236 G HA2 -0.227 3.733 3.960 0.001 0.000 0.231 236 G HA3 -0.227 3.733 3.960 0.001 0.000 0.231 236 G C -0.536 174.410 174.900 0.077 0.000 1.338 236 G CA -0.131 45.045 45.100 0.127 0.000 0.883 236 G HN 0.478 nan 8.290 nan 0.000 0.570 237 T N 0.550 115.159 114.554 0.090 0.000 2.829 237 T HA 0.577 4.928 4.350 0.001 0.000 0.280 237 T C -0.197 174.546 174.700 0.071 0.000 0.999 237 T CA -0.106 62.032 62.100 0.065 0.000 0.983 237 T CB 1.726 70.627 68.868 0.056 0.000 0.968 237 T HN 1.102 nan 8.240 nan 0.000 0.446 238 L N 3.877 125.128 121.223 0.047 0.000 2.334 238 L HA 0.764 5.105 4.340 0.001 0.000 0.275 238 L C -1.322 175.539 176.870 -0.015 0.000 1.036 238 L CA -0.557 54.303 54.840 0.035 0.000 0.807 238 L CB 0.816 42.896 42.059 0.036 0.000 1.231 238 L HN 0.647 nan 8.230 nan 0.000 0.438 239 I N 3.967 124.505 120.570 -0.053 0.000 2.500 239 I HA 0.556 4.727 4.170 0.001 0.000 0.286 239 I C -0.708 175.197 176.117 -0.352 0.000 1.063 239 I CA -0.222 60.969 61.300 -0.181 0.000 1.062 239 I CB 1.952 39.890 38.000 -0.104 0.000 1.223 239 I HN 0.805 nan 8.210 nan 0.000 0.435 240 T N 1.267 115.546 114.554 -0.458 0.000 2.762 240 T HA 0.807 5.158 4.350 0.001 0.000 0.301 240 T C -0.867 173.590 174.700 -0.405 0.000 1.299 240 T CA -0.808 61.028 62.100 -0.441 0.000 1.005 240 T CB 3.065 71.856 68.868 -0.128 0.000 1.377 240 T HN 0.708 nan 8.240 nan 0.000 0.504 241 E N 0.000 120.144 120.200 -0.094 0.000 2.725 241 E HA 0.000 4.351 4.350 0.001 0.000 0.291 241 E CA 0.000 56.436 56.400 0.060 0.000 0.976 241 E CB 0.000 29.807 29.700 0.178 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440