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 2jj4_1_A DATA FIRST_RESID 8 DATA SEQUENCE AGAADRVRIL SEALPYLQQF AGRTVVVKYG GAAMKQEELK EAVMRDIVFL DATA SEQUENCE ACVGMRPVVV HGGGPEINAW LGRVGIEPQF HNGLRVTDAD TMEVVEMVLV DATA SEQUENCE GRVNKDIVSR INTTGGRAVG FCGTDGRLVL ARPHDQEGIG FVGEVNSVNS DATA SEQUENCE EVIEPLLERG YIPVISSVAA DENGQSFNIN ADTVAGEIAA ALNAEKLILL DATA SEQUENCE TDTRGILEDP KRPESLIPRL NIPQSRELIA QGIVGGGMIP KVDCCIRSLA DATA SEQUENCE QGVRAAHIID GRIPHALLLE IFTDAGIGTM IVGS 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.583 177.584 -0.001 0.000 1.274 8 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 8 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 9 G N -1.920 106.879 108.800 -0.001 0.000 2.601 9 G HA2 0.725 4.685 3.960 0.001 0.000 0.291 9 G HA3 0.725 4.685 3.960 0.001 0.000 0.291 9 G C 0.168 175.067 174.900 -0.002 0.000 1.456 9 G CA 0.312 45.410 45.100 -0.002 0.000 0.804 9 G HN 1.203 nan 8.290 nan 0.000 0.499 10 A N -0.292 122.526 122.820 -0.003 0.000 2.042 10 A HA 0.805 5.125 4.320 0.001 0.000 0.207 10 A C 1.431 179.012 177.584 -0.004 0.000 1.598 10 A CA 1.404 53.438 52.037 -0.003 0.000 0.818 10 A CB -0.419 18.579 19.000 -0.003 0.000 1.169 10 A HN 2.087 nan 8.150 nan 0.000 0.548 11 A N 0.802 123.619 122.820 -0.005 0.000 2.279 11 A HA 0.529 4.849 4.320 0.001 0.000 0.306 11 A C -1.149 176.430 177.584 -0.008 0.000 1.300 11 A CA -0.237 51.796 52.037 -0.007 0.000 0.925 11 A CB -0.176 18.819 19.000 -0.009 0.000 1.152 11 A HN 0.276 nan 8.150 nan 0.000 0.544 12 D N 2.300 122.695 120.400 -0.007 0.000 3.110 12 D HA 0.356 4.996 4.640 0.001 0.000 0.254 12 D C 1.662 177.955 176.300 -0.011 0.000 1.283 12 D CA 0.411 54.407 54.000 -0.007 0.000 0.944 12 D CB 0.223 41.020 40.800 -0.004 0.000 1.066 12 D HN 0.640 nan 8.370 nan 0.000 0.496 13 R N 0.273 120.765 120.500 -0.015 0.000 2.339 13 R HA 0.043 4.384 4.340 0.001 0.000 0.199 13 R C 1.451 177.741 176.300 -0.018 0.000 1.018 13 R CA 0.595 56.682 56.100 -0.023 0.000 1.036 13 R CB -1.023 29.260 30.300 -0.028 0.000 0.899 13 R HN 0.289 nan 8.270 nan 0.000 0.473 14 V N -0.285 119.623 119.914 -0.009 0.000 2.436 14 V HA -0.029 4.091 4.120 0.001 0.000 0.240 14 V C 3.211 179.305 176.094 0.001 0.000 1.040 14 V CA 1.734 64.031 62.300 -0.004 0.000 1.052 14 V CB -0.358 31.464 31.823 -0.002 0.000 0.707 14 V HN 0.655 nan 8.190 nan 0.000 0.469 15 R N 0.232 120.733 120.500 0.002 0.000 2.117 15 R HA -0.165 4.176 4.340 0.001 0.000 0.243 15 R C 2.117 178.424 176.300 0.012 0.000 1.143 15 R CA 2.413 58.518 56.100 0.007 0.000 0.968 15 R CB -1.905 28.399 30.300 0.007 0.000 0.863 15 R HN 0.642 nan 8.270 nan 0.000 0.444 16 I N -0.053 120.519 120.570 0.003 0.000 2.286 16 I HA 0.305 4.475 4.170 0.001 0.000 0.245 16 I C 3.150 179.270 176.117 0.003 0.000 1.104 16 I CA 2.117 63.418 61.300 0.002 0.000 1.397 16 I CB -1.427 36.562 38.000 -0.018 0.000 1.072 16 I HN 0.651 nan 8.210 nan 0.000 0.417 17 L N -0.792 120.426 121.223 -0.007 0.000 2.141 17 L HA -0.060 4.281 4.340 0.001 0.000 0.209 17 L C 2.741 179.627 176.870 0.026 0.000 1.094 17 L CA 2.796 57.633 54.840 -0.005 0.000 0.763 17 L CB -1.813 40.241 42.059 -0.009 0.000 0.908 17 L HN 0.632 nan 8.230 nan 0.000 0.437 18 S N -1.389 114.327 115.700 0.027 0.000 2.419 18 S HA -0.221 4.250 4.470 0.001 0.000 0.233 18 S C 1.994 176.628 174.600 0.058 0.000 1.016 18 S CA 1.496 59.718 58.200 0.035 0.000 0.974 18 S CB -0.358 62.856 63.200 0.023 0.000 0.786 18 S HN 0.819 nan 8.310 nan 0.000 0.492 19 E N 0.114 120.358 120.200 0.072 0.000 2.435 19 E HA 0.115 4.465 4.350 0.001 0.000 0.195 19 E C 1.907 178.647 176.600 0.234 0.000 1.029 19 E CA 0.537 57.008 56.400 0.119 0.000 0.865 19 E CB -0.050 29.715 29.700 0.108 0.000 0.833 19 E HN 0.595 nan 8.360 nan 0.000 0.510 20 A N 1.276 124.218 122.820 0.203 0.000 2.123 20 A HA -0.027 4.294 4.320 0.001 0.000 0.214 20 A C 1.994 179.799 177.584 0.368 0.000 1.152 20 A CA 0.082 52.316 52.037 0.329 0.000 0.728 20 A CB -0.237 18.815 19.000 0.086 0.000 0.814 20 A HN 0.228 nan 8.150 nan 0.000 0.464 21 L N 0.549 121.885 121.223 0.188 0.000 2.021 21 L HA -0.133 4.207 4.340 0.001 0.000 0.215 21 L C -0.776 176.140 176.870 0.077 0.000 1.074 21 L CA 2.692 57.602 54.840 0.115 0.000 0.760 21 L CB -1.642 40.450 42.059 0.055 0.000 0.889 21 L HN 0.202 nan 8.230 nan 0.000 0.433 22 P HA -0.159 nan 4.420 nan 0.000 0.216 22 P C 1.224 178.404 177.300 -0.199 0.000 1.153 22 P CA 1.567 64.558 63.100 -0.182 0.000 0.848 22 P CB -0.146 31.334 31.700 -0.367 0.000 0.787 23 Y N -0.841 119.496 120.300 0.061 0.000 2.200 23 Y HA -0.081 4.470 4.550 0.001 0.000 0.290 23 Y C 2.384 178.358 175.900 0.123 0.000 1.137 23 Y CA 0.691 58.822 58.100 0.052 0.000 1.163 23 Y CB -1.615 37.011 38.460 0.277 0.000 0.988 23 Y HN -0.185 nan 8.280 nan 0.000 0.518 24 L N -0.111 121.390 121.223 0.463 0.000 2.079 24 L HA -0.296 4.045 4.340 0.001 0.000 0.210 24 L C 2.419 179.392 176.870 0.172 0.000 1.081 24 L CA 1.596 56.667 54.840 0.386 0.000 0.752 24 L CB -0.551 41.671 42.059 0.272 0.000 0.896 24 L HN 0.319 nan 8.230 nan 0.000 0.433 25 Q N -1.040 118.802 119.800 0.071 0.000 2.123 25 Q HA -0.217 4.123 4.340 0.001 0.000 0.199 25 Q C 2.272 178.231 176.000 -0.069 0.000 0.966 25 Q CA 1.007 56.809 55.803 -0.001 0.000 0.845 25 Q CB -0.055 28.664 28.738 -0.031 0.000 0.907 25 Q HN 0.457 nan 8.270 nan 0.000 0.439 26 Q N -0.152 119.534 119.800 -0.191 0.000 2.124 26 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 26 Q C 0.415 176.128 176.000 -0.478 0.000 0.977 26 Q CA 1.171 56.708 55.803 -0.443 0.000 0.850 26 Q CB 0.242 28.520 28.738 -0.766 0.000 0.901 26 Q HN 0.385 nan 8.270 nan 0.000 0.429 27 F N -0.284 119.690 119.950 0.040 0.000 2.772 27 F HA 0.407 4.935 4.527 0.001 0.000 0.302 27 F C 0.268 176.089 175.800 0.034 0.000 1.136 27 F CA -0.806 57.205 58.000 0.018 0.000 1.322 27 F CB 0.597 39.578 39.000 -0.033 0.000 0.967 27 F HN -0.100 nan 8.300 nan 0.000 0.513 28 A N 0.551 123.458 122.820 0.146 0.000 2.491 28 A HA 0.453 4.774 4.320 0.001 0.000 0.261 28 A C 1.432 179.069 177.584 0.088 0.000 1.101 28 A CA 0.741 52.841 52.037 0.106 0.000 0.772 28 A CB -0.522 18.516 19.000 0.062 0.000 1.043 28 A HN 0.941 nan 8.150 nan 0.000 0.501 29 G N 0.430 109.276 108.800 0.078 0.000 2.184 29 G HA2 0.032 3.992 3.960 0.001 0.000 0.264 29 G HA3 0.032 3.992 3.960 0.001 0.000 0.264 29 G C 0.584 175.524 174.900 0.067 0.000 0.975 29 G CA 1.068 46.204 45.100 0.060 0.000 0.642 29 G HN 1.715 nan 8.290 nan 0.000 0.536 30 R N -0.064 120.492 120.500 0.094 0.000 2.637 30 R HA 0.762 5.103 4.340 0.001 0.000 0.269 30 R C 0.500 176.830 176.300 0.050 0.000 1.089 30 R CA 0.875 57.026 56.100 0.086 0.000 1.177 30 R CB 0.094 30.478 30.300 0.139 0.000 1.091 30 R HN 0.620 nan 8.270 nan 0.000 0.540 31 T N 1.010 115.583 114.554 0.033 0.000 2.829 31 T HA 0.538 4.889 4.350 0.001 0.000 0.282 31 T C -0.717 173.980 174.700 -0.006 0.000 0.990 31 T CA -0.406 61.706 62.100 0.020 0.000 1.028 31 T CB 1.358 70.243 68.868 0.027 0.000 0.951 31 T HN 0.444 nan 8.240 nan 0.000 0.460 32 V N 3.719 123.628 119.914 -0.009 0.000 2.482 32 V HA 0.352 4.473 4.120 0.001 0.000 0.295 32 V C -0.301 175.795 176.094 0.003 0.000 1.026 32 V CA -0.859 61.422 62.300 -0.032 0.000 0.856 32 V CB 1.814 33.591 31.823 -0.077 0.000 1.001 32 V HN 0.707 nan 8.190 nan 0.000 0.424 33 V N 5.996 125.918 119.914 0.013 0.000 2.364 33 V HA 0.438 4.558 4.120 0.001 0.000 0.272 33 V C -0.014 176.106 176.094 0.043 0.000 1.036 33 V CA -0.374 61.948 62.300 0.037 0.000 0.880 33 V CB 1.680 33.528 31.823 0.041 0.000 0.991 33 V HN 0.620 nan 8.190 nan 0.000 0.460 34 V N 5.240 125.191 119.914 0.061 0.000 2.459 34 V HA 0.465 4.586 4.120 0.001 0.000 0.295 34 V C 0.221 176.385 176.094 0.116 0.000 1.029 34 V CA -0.978 61.368 62.300 0.077 0.000 0.874 34 V CB 1.997 33.866 31.823 0.077 0.000 0.985 34 V HN 0.663 nan 8.190 nan 0.000 0.438 35 K N 4.345 124.813 120.400 0.113 0.000 2.244 35 K HA 0.190 4.511 4.320 0.001 0.000 0.263 35 K C -0.991 175.707 176.600 0.164 0.000 1.103 35 K CA -0.556 55.809 56.287 0.129 0.000 0.966 35 K CB 0.184 32.734 32.500 0.083 0.000 1.429 35 K HN 0.676 nan 8.250 nan 0.000 0.434 36 Y N 2.227 122.577 120.300 0.084 0.000 2.531 36 Y HA 0.417 4.968 4.550 0.002 0.000 0.347 36 Y C 0.070 176.022 175.900 0.087 0.000 1.024 36 Y CA 0.229 58.373 58.100 0.075 0.000 1.306 36 Y CB 0.436 38.938 38.460 0.069 0.000 1.149 36 Y HN 0.624 nan 8.280 nan 0.000 0.527 37 G N 2.858 111.465 108.800 -0.322 0.000 2.703 37 G HA2 0.492 4.453 3.960 0.001 0.000 0.294 37 G HA3 0.492 4.453 3.960 0.001 0.000 0.294 37 G C 0.027 174.788 174.900 -0.231 0.000 1.451 37 G CA -0.167 44.758 45.100 -0.292 0.000 0.869 37 G HN 1.351 nan 8.290 nan 0.000 0.516 38 G N 0.654 109.342 108.800 -0.187 0.000 2.815 38 G HA2 -0.024 3.937 3.960 0.001 0.000 0.326 38 G HA3 -0.024 3.937 3.960 0.001 0.000 0.326 38 G C 1.828 176.659 174.900 -0.116 0.000 1.191 38 G CA 2.571 47.601 45.100 -0.117 0.000 0.965 38 G HN 2.165 nan 8.290 nan 0.000 0.564 39 A N 0.236 123.005 122.820 -0.085 0.000 1.865 39 A HA 0.325 4.646 4.320 0.001 0.000 0.217 39 A C 2.925 180.475 177.584 -0.056 0.000 1.191 39 A CA 3.687 55.689 52.037 -0.058 0.000 0.623 39 A CB -1.054 17.923 19.000 -0.038 0.000 0.826 39 A HN 2.202 nan 8.150 nan 0.000 0.444 40 A N -1.702 121.081 122.820 -0.061 0.000 2.239 40 A HA 0.225 4.546 4.320 0.001 0.000 0.209 40 A C 1.965 179.544 177.584 -0.008 0.000 1.171 40 A CA 1.397 53.433 52.037 -0.001 0.000 0.768 40 A CB -0.437 18.605 19.000 0.069 0.000 0.790 40 A HN 0.633 nan 8.150 nan 0.000 0.478 41 M N -1.211 118.266 119.600 -0.204 0.000 2.657 41 M HA 0.122 4.603 4.480 0.001 0.000 0.262 41 M C 2.271 178.542 176.300 -0.048 0.000 1.213 41 M CA 1.367 56.497 55.300 -0.283 0.000 1.182 41 M CB 0.197 32.442 32.600 -0.592 0.000 1.303 41 M HN 0.282 nan 8.290 nan 0.000 0.501 42 K N 0.312 120.682 120.400 -0.051 0.000 2.021 42 K HA 0.198 4.519 4.320 0.001 0.000 0.205 42 K C 1.263 177.865 176.600 0.003 0.000 1.047 42 K CA 1.437 57.714 56.287 -0.016 0.000 0.943 42 K CB -1.687 30.797 32.500 -0.026 0.000 0.725 42 K HN 0.596 nan 8.250 nan 0.000 0.439 43 Q N 1.447 121.246 119.800 -0.003 0.000 2.281 43 Q HA 0.382 4.723 4.340 0.001 0.000 0.267 43 Q C 0.974 176.982 176.000 0.014 0.000 1.053 43 Q CA 0.495 56.298 55.803 -0.000 0.000 0.905 43 Q CB 0.685 29.417 28.738 -0.011 0.000 1.195 43 Q HN 0.697 nan 8.270 nan 0.000 0.398 44 E N 2.706 122.913 120.200 0.012 0.000 2.033 44 E HA -0.246 4.105 4.350 0.001 0.000 0.199 44 E C 2.136 178.738 176.600 0.003 0.000 1.011 44 E CA 3.062 59.471 56.400 0.016 0.000 0.815 44 E CB -0.137 29.568 29.700 0.009 0.000 0.755 44 E HN 0.903 nan 8.360 nan 0.000 0.451 45 E N 0.568 120.760 120.200 -0.014 0.000 2.187 45 E HA -0.199 4.151 4.350 0.001 0.000 0.199 45 E C 2.154 178.716 176.600 -0.064 0.000 1.004 45 E CA 1.851 58.228 56.400 -0.038 0.000 0.813 45 E CB -0.868 28.806 29.700 -0.043 0.000 0.736 45 E HN 0.436 nan 8.360 nan 0.000 0.468 46 L N -0.845 120.356 121.223 -0.038 0.000 2.145 46 L HA 0.032 4.372 4.340 0.001 0.000 0.201 46 L C 2.866 179.754 176.870 0.030 0.000 1.075 46 L CA 1.335 56.154 54.840 -0.034 0.000 0.773 46 L CB -0.197 41.856 42.059 -0.009 0.000 0.936 46 L HN 0.301 nan 8.230 nan 0.000 0.451 47 K N 0.558 121.006 120.400 0.079 0.000 2.044 47 K HA -0.263 4.058 4.320 0.001 0.000 0.210 47 K C 2.063 178.700 176.600 0.061 0.000 1.049 47 K CA 1.710 58.091 56.287 0.155 0.000 0.927 47 K CB -0.053 32.542 32.500 0.157 0.000 0.713 47 K HN 0.115 nan 8.250 nan 0.000 0.443 48 E N 0.288 120.502 120.200 0.025 0.000 2.150 48 E HA -0.125 4.226 4.350 0.001 0.000 0.193 48 E C 1.812 178.421 176.600 0.016 0.000 0.985 48 E CA 1.093 57.499 56.400 0.009 0.000 0.814 48 E CB -0.089 29.613 29.700 0.004 0.000 0.752 48 E HN 0.474 nan 8.360 nan 0.000 0.466 49 A N 0.402 123.211 122.820 -0.018 0.000 1.898 49 A HA -0.118 4.203 4.320 0.001 0.000 0.216 49 A C 2.568 180.219 177.584 0.112 0.000 1.181 49 A CA 1.359 53.380 52.037 -0.026 0.000 0.620 49 A CB -0.621 18.141 19.000 -0.396 0.000 0.819 49 A HN 0.152 nan 8.150 nan 0.000 0.442 50 V N 0.304 120.257 119.914 0.066 0.000 2.255 50 V HA -0.323 3.798 4.120 0.001 0.000 0.247 50 V C 2.717 178.822 176.094 0.018 0.000 1.051 50 V CA 2.142 64.483 62.300 0.067 0.000 1.018 50 V CB -0.746 31.122 31.823 0.076 0.000 0.641 50 V HN 0.511 nan 8.190 nan 0.000 0.445 51 M N -0.244 119.332 119.600 -0.041 0.000 2.089 51 M HA -0.222 4.259 4.480 0.001 0.000 0.257 51 M C 2.246 178.556 176.300 0.017 0.000 1.071 51 M CA 1.809 57.078 55.300 -0.052 0.000 1.096 51 M CB -1.542 31.019 32.600 -0.066 0.000 1.330 51 M HN 0.294 nan 8.290 nan 0.000 0.403 52 R N 0.167 120.701 120.500 0.056 0.000 2.091 52 R HA -0.166 4.175 4.340 0.001 0.000 0.238 52 R C 1.885 178.248 176.300 0.105 0.000 1.136 52 R CA 1.486 57.633 56.100 0.080 0.000 0.959 52 R CB -0.429 29.930 30.300 0.098 0.000 0.856 52 R HN 0.426 nan 8.270 nan 0.000 0.437 53 D N 0.554 121.024 120.400 0.117 0.000 2.097 53 D HA -0.143 4.498 4.640 0.001 0.000 0.195 53 D C 1.935 178.347 176.300 0.186 0.000 0.989 53 D CA 0.977 55.062 54.000 0.141 0.000 0.827 53 D CB -0.148 40.738 40.800 0.144 0.000 0.966 53 D HN 0.076 nan 8.370 nan 0.000 0.456 54 I N 0.864 121.500 120.570 0.110 0.000 2.163 54 I HA -0.200 3.971 4.170 0.001 0.000 0.243 54 I C 2.523 178.689 176.117 0.082 0.000 1.085 54 I CA 0.795 62.142 61.300 0.078 0.000 1.347 54 I CB -1.033 36.975 38.000 0.013 0.000 1.044 54 I HN -0.073 nan 8.210 nan 0.000 0.408 55 V N 0.653 120.611 119.914 0.073 0.000 2.427 55 V HA -0.286 3.834 4.120 0.001 0.000 0.248 55 V C 2.366 178.507 176.094 0.079 0.000 1.051 55 V CA 1.600 63.931 62.300 0.052 0.000 1.048 55 V CB -0.891 30.952 31.823 0.033 0.000 0.666 55 V HN 0.292 nan 8.190 nan 0.000 0.456 56 F N 0.623 120.570 119.950 -0.005 0.000 2.095 56 F HA -0.196 4.333 4.527 0.003 0.000 0.298 56 F C 2.062 177.880 175.800 0.031 0.000 1.104 56 F CA 1.738 59.731 58.000 -0.011 0.000 1.232 56 F CB -0.276 38.699 39.000 -0.041 0.000 0.987 56 F HN 0.025 nan 8.300 nan 0.000 0.475 57 L N 0.190 121.500 121.223 0.145 0.000 1.989 57 L HA -0.268 4.073 4.340 0.001 0.000 0.211 57 L C 2.881 179.728 176.870 -0.038 0.000 1.071 57 L CA 1.418 56.308 54.840 0.085 0.000 0.749 57 L CB -1.379 40.781 42.059 0.168 0.000 0.890 57 L HN 0.292 nan 8.230 nan 0.000 0.431 58 A N -0.910 121.899 122.820 -0.018 0.000 1.883 58 A HA -0.317 4.003 4.320 0.001 0.000 0.217 58 A C 2.503 180.036 177.584 -0.086 0.000 1.186 58 A CA 2.044 54.060 52.037 -0.035 0.000 0.624 58 A CB -1.428 17.560 19.000 -0.021 0.000 0.822 58 A HN 0.622 nan 8.150 nan 0.000 0.444 59 C N -1.046 118.175 119.300 -0.133 0.000 2.413 59 C HA -0.077 4.383 4.460 0.001 0.000 0.276 59 C C 2.690 177.559 174.990 -0.202 0.000 1.236 59 C CA 1.373 60.294 59.018 -0.162 0.000 1.735 59 C CB -1.397 26.237 27.740 -0.177 0.000 2.031 59 C HN 0.420 nan 8.230 nan 0.000 0.474 60 V N 0.373 120.095 119.914 -0.320 0.000 2.490 60 V HA 0.085 4.206 4.120 0.001 0.000 0.250 60 V C 2.054 178.080 176.094 -0.113 0.000 1.061 60 V CA 2.389 64.523 62.300 -0.277 0.000 1.064 60 V CB -0.711 30.877 31.823 -0.391 0.000 0.670 60 V HN 0.911 nan 8.190 nan 0.000 0.461 61 G N -1.747 107.008 108.800 -0.075 0.000 2.234 61 G HA2 -0.142 3.819 3.960 0.001 0.000 0.153 61 G HA3 -0.142 3.819 3.960 0.001 0.000 0.153 61 G C 0.027 174.934 174.900 0.011 0.000 1.013 61 G CA -0.092 44.993 45.100 -0.024 0.000 0.712 61 G HN 0.327 nan 8.290 nan 0.000 0.491 62 M N 0.268 119.881 119.600 0.021 0.000 2.197 62 M HA 0.516 4.996 4.480 0.001 0.000 0.305 62 M C 0.654 176.973 176.300 0.031 0.000 1.162 62 M CA -0.076 55.251 55.300 0.045 0.000 1.099 62 M CB 0.726 33.368 32.600 0.069 0.000 1.430 62 M HN 0.028 nan 8.290 nan 0.000 0.481 63 R N 1.491 122.012 120.500 0.035 0.000 2.335 63 R HA 0.395 4.736 4.340 0.001 0.000 0.302 63 R C -2.670 173.653 176.300 0.037 0.000 1.147 63 R CA -1.672 54.451 56.100 0.038 0.000 1.111 63 R CB 0.254 30.579 30.300 0.043 0.000 1.122 63 R HN 0.277 nan 8.270 nan 0.000 0.557 64 P HA 0.226 nan 4.420 nan 0.000 0.294 64 P C -0.560 176.773 177.300 0.054 0.000 1.294 64 P CA -0.571 62.553 63.100 0.040 0.000 0.827 64 P CB 1.716 33.441 31.700 0.042 0.000 0.992 65 V N 4.173 124.121 119.914 0.057 0.000 2.483 65 V HA 0.240 4.361 4.120 0.001 0.000 0.297 65 V C 0.052 176.197 176.094 0.084 0.000 1.027 65 V CA -0.806 61.540 62.300 0.077 0.000 0.855 65 V CB 2.237 34.107 31.823 0.079 0.000 0.995 65 V HN 0.243 nan 8.190 nan 0.000 0.424 66 V N 5.964 125.936 119.914 0.096 0.000 2.432 66 V HA 0.443 4.564 4.120 0.001 0.000 0.275 66 V C -0.036 176.164 176.094 0.177 0.000 1.043 66 V CA -0.333 62.040 62.300 0.121 0.000 0.925 66 V CB 1.686 33.554 31.823 0.074 0.000 0.985 66 V HN 0.619 nan 8.190 nan 0.000 0.466 67 V N 5.646 125.671 119.914 0.184 0.000 2.495 67 V HA 0.612 4.733 4.120 0.001 0.000 0.298 67 V C -0.463 175.775 176.094 0.240 0.000 1.031 67 V CA -0.626 61.778 62.300 0.173 0.000 0.871 67 V CB 1.650 33.532 31.823 0.099 0.000 0.988 67 V HN 1.165 nan 8.190 nan 0.000 0.432 68 H N 1.698 120.847 119.070 0.131 0.000 2.980 68 H HA 0.903 5.460 4.556 0.001 0.000 0.367 68 H C -0.017 175.367 175.328 0.094 0.000 1.206 68 H CA -0.119 56.014 56.048 0.141 0.000 1.126 68 H CB 2.060 31.961 29.762 0.232 0.000 1.838 68 H HN 0.685 nan 8.280 nan 0.000 0.552 69 G N -0.639 108.224 108.800 0.105 0.000 3.414 69 G HA2 0.524 4.485 3.960 0.001 0.000 0.189 69 G HA3 0.524 4.485 3.960 0.001 0.000 0.189 69 G C 0.130 175.133 174.900 0.171 0.000 1.329 69 G CA -1.009 44.126 45.100 0.058 0.000 0.851 69 G HN 1.587 nan 8.290 nan 0.000 0.671 70 G N -1.239 107.630 108.800 0.115 0.000 2.596 70 G HA2 0.405 4.366 3.960 0.001 0.000 0.233 70 G HA3 0.405 4.366 3.960 0.001 0.000 0.233 70 G C 0.862 175.834 174.900 0.121 0.000 2.234 70 G CA 0.507 45.676 45.100 0.115 0.000 0.878 70 G HN 1.293 nan 8.290 nan 0.000 0.491 71 G N 1.322 110.196 108.800 0.122 0.000 2.514 71 G HA2 -0.093 3.868 3.960 0.001 0.000 0.217 71 G HA3 -0.093 3.868 3.960 0.001 0.000 0.217 71 G C 0.151 175.143 174.900 0.152 0.000 1.198 71 G CA 1.870 47.081 45.100 0.185 0.000 0.780 71 G HN 0.488 nan 8.290 nan 0.000 0.565 72 P HA -0.089 nan 4.420 nan 0.000 0.216 72 P C 1.813 179.161 177.300 0.080 0.000 1.150 72 P CA 1.257 64.389 63.100 0.052 0.000 0.843 72 P CB 0.020 31.727 31.700 0.011 0.000 0.787 73 E N -0.681 119.582 120.200 0.105 0.000 2.077 73 E HA -0.126 4.225 4.350 0.001 0.000 0.193 73 E C 2.097 178.835 176.600 0.230 0.000 0.989 73 E CA 1.044 57.537 56.400 0.156 0.000 0.800 73 E CB -0.611 29.187 29.700 0.163 0.000 0.746 73 E HN 0.343 nan 8.360 nan 0.000 0.452 74 I N 1.715 122.407 120.570 0.203 0.000 2.252 74 I HA -0.249 3.922 4.170 0.001 0.000 0.245 74 I C 2.042 178.283 176.117 0.205 0.000 1.102 74 I CA 0.652 62.083 61.300 0.217 0.000 1.385 74 I CB -0.423 37.674 38.000 0.162 0.000 1.064 74 I HN -0.007 nan 8.210 nan 0.000 0.414 75 N N 1.427 120.228 118.700 0.168 0.000 2.096 75 N HA -0.248 4.492 4.740 0.001 0.000 0.195 75 N C 1.896 177.453 175.510 0.079 0.000 1.017 75 N CA 1.890 55.019 53.050 0.132 0.000 0.870 75 N CB -0.478 38.074 38.487 0.107 0.000 1.024 75 N HN 0.441 nan 8.380 nan 0.000 0.434 76 A N 0.611 123.456 122.820 0.042 0.000 1.849 76 A HA -0.168 4.152 4.320 0.001 0.000 0.217 76 A C 2.155 179.664 177.584 -0.124 0.000 1.202 76 A CA 1.706 53.682 52.037 -0.101 0.000 0.629 76 A CB -1.355 17.515 19.000 -0.216 0.000 0.834 76 A HN 0.457 nan 8.150 nan 0.000 0.447 77 W N -0.029 121.289 121.300 0.029 0.000 2.402 77 W HA 0.001 4.662 4.660 0.001 0.000 0.286 77 W C 2.077 178.609 176.519 0.022 0.000 1.221 77 W CA 0.852 58.211 57.345 0.023 0.000 1.257 77 W CB -0.427 29.047 29.460 0.023 0.000 1.120 77 W HN 0.253 nan 8.180 nan 0.000 0.551 78 L N -0.345 121.010 121.223 0.220 0.000 2.012 78 L HA -0.120 4.221 4.340 0.001 0.000 0.210 78 L C 2.503 179.427 176.870 0.089 0.000 1.073 78 L CA 1.533 56.455 54.840 0.136 0.000 0.748 78 L CB -1.510 40.616 42.059 0.110 0.000 0.891 78 L HN 0.094 nan 8.230 nan 0.000 0.431 79 G N -0.623 108.210 108.800 0.056 0.000 2.916 79 G HA2 -0.113 3.848 3.960 0.001 0.000 0.205 79 G HA3 -0.113 3.848 3.960 0.001 0.000 0.205 79 G C 1.435 176.335 174.900 0.000 0.000 1.163 79 G CA 0.061 45.172 45.100 0.019 0.000 0.821 79 G HN 0.344 nan 8.290 nan 0.000 0.515 80 R N -1.185 119.333 120.500 0.030 0.000 2.509 80 R HA 0.225 4.566 4.340 0.001 0.000 0.297 80 R C 0.815 177.167 176.300 0.088 0.000 0.951 80 R CA -0.040 56.078 56.100 0.030 0.000 1.103 80 R CB 1.069 31.354 30.300 -0.026 0.000 1.283 80 R HN 0.254 nan 8.270 nan 0.000 0.534 81 V N -0.845 119.124 119.914 0.092 0.000 3.477 81 V HA 0.312 4.433 4.120 0.001 0.000 0.297 81 V C 0.911 177.037 176.094 0.052 0.000 1.433 81 V CA 0.417 62.764 62.300 0.079 0.000 1.052 81 V CB 1.109 32.986 31.823 0.090 0.000 0.895 81 V HN 0.450 nan 8.190 nan 0.000 0.438 82 G N 1.735 110.562 108.800 0.044 0.000 2.204 82 G HA2 -0.213 3.748 3.960 0.001 0.000 0.244 82 G HA3 -0.213 3.748 3.960 0.001 0.000 0.244 82 G C -0.236 174.683 174.900 0.032 0.000 1.062 82 G CA 0.277 45.396 45.100 0.032 0.000 0.798 82 G HN 0.510 nan 8.290 nan 0.000 0.496 83 I N -0.678 119.916 120.570 0.041 0.000 2.530 83 I HA 0.562 4.733 4.170 0.001 0.000 0.297 83 I C 0.035 176.178 176.117 0.044 0.000 1.011 83 I CA -1.099 60.224 61.300 0.039 0.000 1.107 83 I CB 1.947 39.972 38.000 0.041 0.000 1.285 83 I HN 0.032 nan 8.210 nan 0.000 0.436 84 E N 5.339 125.564 120.200 0.041 0.000 2.175 84 E HA 0.388 4.739 4.350 0.001 0.000 0.278 84 E C -2.405 174.235 176.600 0.067 0.000 0.969 84 E CA -1.683 54.747 56.400 0.050 0.000 0.796 84 E CB 0.889 30.614 29.700 0.042 0.000 1.104 84 E HN 0.315 nan 8.360 nan 0.000 0.395 85 P HA -0.028 nan 4.420 nan 0.000 0.265 85 P C -1.141 176.270 177.300 0.185 0.000 1.193 85 P CA 0.030 63.230 63.100 0.167 0.000 0.765 85 P CB 0.416 32.250 31.700 0.224 0.000 0.823 86 Q N 2.294 122.195 119.800 0.168 0.000 2.526 86 Q HA 0.398 4.739 4.340 0.001 0.000 0.238 86 Q C -1.840 174.180 176.000 0.032 0.000 0.866 86 Q CA -0.337 55.536 55.803 0.117 0.000 0.801 86 Q CB 0.459 29.211 28.738 0.023 0.000 1.380 86 Q HN 0.254 nan 8.270 nan 0.000 0.446 87 F N 1.463 121.449 119.950 0.060 0.000 2.495 87 F HA 0.380 4.908 4.527 0.001 0.000 0.327 87 F C -0.180 175.693 175.800 0.122 0.000 1.103 87 F CA -0.651 57.392 58.000 0.072 0.000 0.949 87 F CB 1.568 40.592 39.000 0.041 0.000 1.142 87 F HN 0.514 nan 8.300 nan 0.000 0.457 88 H N 4.859 124.010 119.070 0.136 0.000 2.866 88 H HA 0.237 4.794 4.556 0.001 0.000 0.287 88 H C -0.097 175.289 175.328 0.096 0.000 1.106 88 H CA -1.001 55.102 56.048 0.092 0.000 1.396 88 H CB 0.252 30.039 29.762 0.042 0.000 1.469 88 H HN 0.640 nan 8.280 nan 0.000 0.500 89 N N 3.261 121.871 118.700 -0.151 0.000 2.696 89 N HA -0.257 4.484 4.740 0.001 0.000 0.256 89 N C 0.737 176.246 175.510 -0.002 0.000 1.031 89 N CA 1.223 54.198 53.050 -0.125 0.000 0.730 89 N CB -1.553 36.782 38.487 -0.252 0.000 0.894 89 N HN 1.105 nan 8.380 nan 0.000 0.544 90 G N -2.180 106.672 108.800 0.086 0.000 2.659 90 G HA2 -0.008 3.953 3.960 0.001 0.000 0.212 90 G HA3 -0.008 3.953 3.960 0.001 0.000 0.212 90 G C 0.343 175.369 174.900 0.211 0.000 1.226 90 G CA 0.870 46.039 45.100 0.115 0.000 0.739 90 G HN 1.410 nan 8.290 nan 0.000 0.528 91 L N 1.691 122.990 121.223 0.126 0.000 2.357 91 L HA 0.910 5.250 4.340 0.001 0.000 0.273 91 L C 0.980 177.810 176.870 -0.065 0.000 1.080 91 L CA -0.023 54.844 54.840 0.045 0.000 0.803 91 L CB 0.491 42.522 42.059 -0.047 0.000 1.174 91 L HN 0.732 nan 8.230 nan 0.000 0.443 92 R N 2.613 122.899 120.500 -0.356 0.000 2.298 92 R HA 0.605 4.946 4.340 0.001 0.000 0.310 92 R C -0.042 176.046 176.300 -0.354 0.000 1.068 92 R CA 0.168 55.774 56.100 -0.824 0.000 0.957 92 R CB 0.792 30.449 30.300 -1.073 0.000 1.003 92 R HN 1.127 nan 8.270 nan 0.000 0.454 93 V N 4.270 124.025 119.914 -0.266 0.000 2.393 93 V HA 0.059 4.179 4.120 0.001 0.000 0.257 93 V C 0.356 176.379 176.094 -0.118 0.000 1.040 93 V CA 0.447 62.672 62.300 -0.125 0.000 1.097 93 V CB -0.001 31.776 31.823 -0.077 0.000 1.101 93 V HN 0.807 nan 8.190 nan 0.000 0.479 94 T N 2.281 116.787 114.554 -0.080 0.000 2.821 94 T HA 0.561 4.912 4.350 0.001 0.000 0.307 94 T C -0.231 174.490 174.700 0.036 0.000 1.034 94 T CA -0.370 61.711 62.100 -0.031 0.000 0.953 94 T CB 1.056 69.911 68.868 -0.022 0.000 0.968 94 T HN 0.853 nan 8.240 nan 0.000 0.462 95 D N 3.123 123.546 120.400 0.038 0.000 2.414 95 D HA 0.341 4.981 4.640 0.001 0.000 0.259 95 D C 1.619 178.056 176.300 0.228 0.000 1.269 95 D CA -0.579 53.478 54.000 0.095 0.000 1.028 95 D CB 0.178 41.000 40.800 0.035 0.000 1.093 95 D HN 0.428 nan 8.370 nan 0.000 0.545 96 A N -0.283 122.708 122.820 0.285 0.000 1.933 96 A HA -0.196 4.125 4.320 0.001 0.000 0.218 96 A C 1.729 179.317 177.584 0.006 0.000 1.175 96 A CA 1.785 53.914 52.037 0.152 0.000 0.628 96 A CB -0.620 18.479 19.000 0.165 0.000 0.814 96 A HN 0.549 nan 8.150 nan 0.000 0.444 97 D N -0.571 119.845 120.400 0.028 0.000 2.123 97 D HA -0.087 4.554 4.640 0.001 0.000 0.200 97 D C 2.334 178.634 176.300 0.001 0.000 0.976 97 D CA 2.025 56.027 54.000 0.004 0.000 0.831 97 D CB -0.477 40.331 40.800 0.013 0.000 0.974 97 D HN 0.599 nan 8.370 nan 0.000 0.469 98 T N -1.060 113.502 114.554 0.012 0.000 2.951 98 T HA -0.115 4.235 4.350 0.001 0.000 0.268 98 T C 1.965 176.660 174.700 -0.008 0.000 1.073 98 T CA 0.794 62.898 62.100 0.008 0.000 1.134 98 T CB -0.172 68.698 68.868 0.003 0.000 0.884 98 T HN -0.033 nan 8.240 nan 0.000 0.479 99 M N 1.923 121.511 119.600 -0.020 0.000 2.080 99 M HA -0.042 4.439 4.480 0.001 0.000 0.260 99 M C 2.190 178.442 176.300 -0.080 0.000 1.068 99 M CA 1.807 57.069 55.300 -0.063 0.000 1.109 99 M CB -0.626 31.886 32.600 -0.147 0.000 1.342 99 M HN 0.275 nan 8.290 nan 0.000 0.405 100 E N -0.994 119.154 120.200 -0.087 0.000 2.130 100 E HA -0.203 4.148 4.350 0.001 0.000 0.196 100 E C 1.727 178.292 176.600 -0.060 0.000 0.998 100 E CA 1.917 58.268 56.400 -0.082 0.000 0.806 100 E CB -0.113 29.544 29.700 -0.071 0.000 0.738 100 E HN 0.479 nan 8.360 nan 0.000 0.459 101 V N -0.335 119.559 119.914 -0.033 0.000 2.323 101 V HA -0.207 3.913 4.120 0.001 0.000 0.244 101 V C 2.277 178.360 176.094 -0.018 0.000 1.041 101 V CA 1.210 63.499 62.300 -0.018 0.000 1.025 101 V CB -0.348 31.497 31.823 0.038 0.000 0.656 101 V HN 0.164 nan 8.190 nan 0.000 0.451 102 V N 0.243 120.153 119.914 -0.005 0.000 2.250 102 V HA -0.387 3.733 4.120 0.001 0.000 0.250 102 V C 2.488 178.576 176.094 -0.010 0.000 1.060 102 V CA 2.658 64.960 62.300 0.005 0.000 1.030 102 V CB -0.664 31.157 31.823 -0.002 0.000 0.643 102 V HN 0.654 nan 8.190 nan 0.000 0.445 103 E N -0.667 119.513 120.200 -0.033 0.000 2.058 103 E HA -0.256 4.095 4.350 0.001 0.000 0.194 103 E C 2.293 178.865 176.600 -0.045 0.000 0.997 103 E CA 1.758 58.136 56.400 -0.037 0.000 0.801 103 E CB -0.150 29.517 29.700 -0.057 0.000 0.746 103 E HN 0.531 nan 8.360 nan 0.000 0.450 104 M N -0.243 119.312 119.600 -0.076 0.000 2.175 104 M HA -0.149 4.331 4.480 0.001 0.000 0.264 104 M C 2.264 178.474 176.300 -0.150 0.000 1.063 104 M CA 0.950 56.176 55.300 -0.122 0.000 1.119 104 M CB 0.058 32.558 32.600 -0.167 0.000 1.377 104 M HN 0.113 nan 8.290 nan 0.000 0.415 105 V N 0.614 120.453 119.914 -0.125 0.000 2.283 105 V HA -0.220 3.901 4.120 0.001 0.000 0.243 105 V C 2.268 178.371 176.094 0.015 0.000 1.039 105 V CA 1.445 63.686 62.300 -0.097 0.000 1.016 105 V CB -0.545 31.279 31.823 0.002 0.000 0.650 105 V HN 0.427 nan 8.190 nan 0.000 0.449 106 L N -0.354 120.902 121.223 0.055 0.000 2.027 106 L HA -0.099 4.242 4.340 0.001 0.000 0.206 106 L C 2.414 179.383 176.870 0.165 0.000 1.074 106 L CA 1.177 56.098 54.840 0.136 0.000 0.745 106 L CB -0.635 41.465 42.059 0.069 0.000 0.898 106 L HN 0.215 nan 8.230 nan 0.000 0.433 107 V N -0.230 119.728 119.914 0.073 0.000 2.407 107 V HA -0.048 4.073 4.120 0.001 0.000 0.245 107 V C 2.496 178.615 176.094 0.042 0.000 1.041 107 V CA 1.742 64.084 62.300 0.070 0.000 1.040 107 V CB -0.970 30.872 31.823 0.032 0.000 0.671 107 V HN 0.502 nan 8.190 nan 0.000 0.455 108 G N -0.831 107.965 108.800 -0.006 0.000 2.425 108 G HA2 -0.117 3.843 3.960 0.001 0.000 0.213 108 G HA3 -0.117 3.843 3.960 0.001 0.000 0.213 108 G C 1.788 176.664 174.900 -0.039 0.000 1.201 108 G CA 0.364 45.439 45.100 -0.041 0.000 0.799 108 G HN 0.292 nan 8.290 nan 0.000 0.534 109 R N -0.547 119.923 120.500 -0.049 0.000 2.087 109 R HA 0.145 4.485 4.340 0.001 0.000 0.216 109 R C 2.701 179.016 176.300 0.024 0.000 1.114 109 R CA 0.691 56.773 56.100 -0.030 0.000 1.002 109 R CB -0.149 30.108 30.300 -0.071 0.000 0.903 109 R HN 0.279 nan 8.270 nan 0.000 0.445 110 V N 1.653 121.602 119.914 0.057 0.000 2.302 110 V HA -0.209 3.911 4.120 0.001 0.000 0.243 110 V C 2.236 178.289 176.094 -0.068 0.000 1.036 110 V CA 1.672 64.002 62.300 0.049 0.000 1.020 110 V CB -0.767 31.140 31.823 0.140 0.000 0.657 110 V HN 0.445 nan 8.190 nan 0.000 0.453 111 N N 1.214 119.916 118.700 0.003 0.000 2.061 111 N HA -0.243 4.498 4.740 0.001 0.000 0.193 111 N C 1.723 177.199 175.510 -0.056 0.000 1.030 111 N CA 2.355 55.389 53.050 -0.026 0.000 0.856 111 N CB -0.039 38.587 38.487 0.230 0.000 1.023 111 N HN 0.530 nan 8.380 nan 0.000 0.424 112 K N 0.549 120.934 120.400 -0.025 0.000 2.525 112 K HA -0.054 4.267 4.320 0.001 0.000 0.192 112 K C 1.389 177.968 176.600 -0.035 0.000 1.029 112 K CA 1.227 57.494 56.287 -0.033 0.000 1.029 112 K CB -0.408 32.078 32.500 -0.024 0.000 0.814 112 K HN 0.477 nan 8.250 nan 0.000 0.503 113 D N -0.030 120.348 120.400 -0.037 0.000 2.162 113 D HA 0.010 4.651 4.640 0.001 0.000 0.205 113 D C 1.641 177.905 176.300 -0.059 0.000 0.964 113 D CA 0.737 54.721 54.000 -0.027 0.000 0.847 113 D CB 0.040 40.843 40.800 0.005 0.000 0.988 113 D HN 0.410 nan 8.370 nan 0.000 0.480 114 I N -0.043 120.462 120.570 -0.108 0.000 2.202 114 I HA -0.203 3.968 4.170 0.001 0.000 0.242 114 I C 2.417 178.458 176.117 -0.127 0.000 1.091 114 I CA 0.550 61.748 61.300 -0.170 0.000 1.368 114 I CB -0.245 37.596 38.000 -0.264 0.000 1.058 114 I HN -0.021 nan 8.210 nan 0.000 0.410 115 V N -0.188 119.668 119.914 -0.096 0.000 2.287 115 V HA -0.318 3.802 4.120 0.001 0.000 0.248 115 V C 2.611 178.672 176.094 -0.054 0.000 1.053 115 V CA 2.242 64.500 62.300 -0.069 0.000 1.027 115 V CB -0.713 31.070 31.823 -0.066 0.000 0.646 115 V HN 0.406 nan 8.190 nan 0.000 0.447 116 S N -0.898 114.773 115.700 -0.048 0.000 2.365 116 S HA -0.258 4.213 4.470 0.001 0.000 0.225 116 S C 2.197 176.777 174.600 -0.033 0.000 1.039 116 S CA 1.917 60.097 58.200 -0.033 0.000 1.033 116 S CB -0.251 62.935 63.200 -0.025 0.000 0.887 116 S HN 0.510 nan 8.310 nan 0.000 0.447 117 R N 0.084 120.557 120.500 -0.044 0.000 2.073 117 R HA -0.008 4.333 4.340 0.001 0.000 0.234 117 R C 2.327 178.601 176.300 -0.043 0.000 1.134 117 R CA 1.715 57.789 56.100 -0.042 0.000 0.952 117 R CB -0.523 29.743 30.300 -0.057 0.000 0.850 117 R HN 0.443 nan 8.270 nan 0.000 0.433 118 I N 1.333 121.869 120.570 -0.057 0.000 2.163 118 I HA -0.334 3.837 4.170 0.001 0.000 0.243 118 I C 1.834 177.931 176.117 -0.033 0.000 1.085 118 I CA 1.216 62.488 61.300 -0.046 0.000 1.347 118 I CB -0.416 37.553 38.000 -0.053 0.000 1.044 118 I HN 0.186 nan 8.210 nan 0.000 0.408 119 N N 0.503 119.184 118.700 -0.031 0.000 2.104 119 N HA -0.178 4.562 4.740 0.001 0.000 0.190 119 N C 1.943 177.439 175.510 -0.022 0.000 1.024 119 N CA 2.246 55.281 53.050 -0.025 0.000 0.853 119 N CB -0.806 37.669 38.487 -0.020 0.000 1.008 119 N HN 0.499 nan 8.380 nan 0.000 0.424 120 T N -3.001 111.541 114.554 -0.020 0.000 2.951 120 T HA -0.003 4.348 4.350 0.001 0.000 0.268 120 T C 1.767 176.460 174.700 -0.012 0.000 1.073 120 T CA 1.212 63.303 62.100 -0.014 0.000 1.134 120 T CB -0.619 68.242 68.868 -0.011 0.000 0.884 120 T HN 0.047 nan 8.240 nan 0.000 0.479 121 T N 0.807 115.353 114.554 -0.014 0.000 3.035 121 T HA 0.357 4.707 4.350 0.001 0.000 0.268 121 T C 1.638 176.333 174.700 -0.007 0.000 1.109 121 T CA 0.930 63.026 62.100 -0.006 0.000 1.119 121 T CB -0.420 68.445 68.868 -0.004 0.000 0.900 121 T HN 0.791 nan 8.240 nan 0.000 0.503 122 G N 0.511 109.301 108.800 -0.018 0.000 2.175 122 G HA2 -0.019 3.942 3.960 0.001 0.000 0.182 122 G HA3 -0.019 3.942 3.960 0.001 0.000 0.182 122 G C 0.291 175.167 174.900 -0.040 0.000 1.003 122 G CA -0.413 44.671 45.100 -0.025 0.000 0.666 122 G HN 0.816 nan 8.290 nan 0.000 0.506 123 G N -0.652 108.124 108.800 -0.040 0.000 2.522 123 G HA2 0.617 4.578 3.960 0.001 0.000 0.304 123 G HA3 0.617 4.578 3.960 0.001 0.000 0.304 123 G C -0.174 174.681 174.900 -0.075 0.000 1.210 123 G CA -0.919 44.145 45.100 -0.058 0.000 0.960 123 G HN 0.348 nan 8.290 nan 0.000 0.497 124 R N 0.256 120.688 120.500 -0.112 0.000 2.335 124 R HA 0.494 4.834 4.340 0.001 0.000 0.302 124 R C -0.026 176.291 176.300 0.028 0.000 1.147 124 R CA -0.340 55.700 56.100 -0.101 0.000 1.111 124 R CB 1.386 31.468 30.300 -0.364 0.000 1.122 124 R HN 0.565 nan 8.270 nan 0.000 0.557 125 A N 2.293 125.133 122.820 0.034 0.000 2.354 125 A HA 0.511 4.831 4.320 0.001 0.000 0.269 125 A C -0.166 177.440 177.584 0.036 0.000 1.109 125 A CA -0.382 51.677 52.037 0.036 0.000 0.800 125 A CB 0.936 19.926 19.000 -0.016 0.000 1.045 125 A HN 0.408 nan 8.150 nan 0.000 0.489 126 V N 2.135 122.036 119.914 -0.020 0.000 2.443 126 V HA 0.565 4.686 4.120 0.001 0.000 0.293 126 V C 0.748 176.594 176.094 -0.413 0.000 1.021 126 V CA -0.222 61.941 62.300 -0.228 0.000 0.848 126 V CB 1.588 33.242 31.823 -0.281 0.000 0.998 126 V HN 1.179 nan 8.190 nan 0.000 0.424 127 G N 3.568 112.111 108.800 -0.430 0.000 2.372 127 G HA2 0.654 4.615 3.960 0.001 0.000 0.283 127 G HA3 0.654 4.615 3.960 0.001 0.000 0.283 127 G C -1.231 173.364 174.900 -0.508 0.000 1.177 127 G CA 0.022 44.933 45.100 -0.315 0.000 0.842 127 G HN 0.340 nan 8.290 nan 0.000 0.503 128 F N -0.077 119.909 119.950 0.061 0.000 2.650 128 F HA 0.656 5.183 4.527 0.000 0.000 0.320 128 F C 0.565 176.391 175.800 0.043 0.000 1.091 128 F CA -1.227 56.797 58.000 0.039 0.000 0.962 128 F CB 1.890 40.906 39.000 0.026 0.000 1.363 128 F HN 0.770 nan 8.300 nan 0.000 0.482 129 C N -1.228 118.234 119.300 0.270 0.000 2.971 129 C HA 0.779 5.239 4.460 0.001 0.000 0.310 129 C C 1.428 176.469 174.990 0.085 0.000 1.285 129 C CA -0.037 59.059 59.018 0.130 0.000 1.593 129 C CB 1.184 28.974 27.740 0.083 0.000 2.076 129 C HN 1.089 nan 8.230 nan 0.000 0.472 130 G N 0.654 109.478 108.800 0.040 0.000 2.547 130 G HA2 -0.289 3.671 3.960 0.001 0.000 0.221 130 G HA3 -0.289 3.671 3.960 0.001 0.000 0.221 130 G C 1.493 176.392 174.900 -0.002 0.000 1.140 130 G CA 2.168 47.274 45.100 0.010 0.000 0.760 130 G HN 1.392 nan 8.290 nan 0.000 0.583 131 T N -0.052 114.514 114.554 0.020 0.000 3.051 131 T HA -0.011 4.339 4.350 0.001 0.000 0.269 131 T C 0.554 175.256 174.700 0.003 0.000 1.127 131 T CA 0.582 62.690 62.100 0.014 0.000 1.107 131 T CB -0.414 68.469 68.868 0.025 0.000 0.898 131 T HN 0.166 nan 8.240 nan 0.000 0.517 132 D N 1.848 122.253 120.400 0.008 0.000 2.342 132 D HA 0.313 4.954 4.640 0.001 0.000 0.260 132 D C 1.307 177.534 176.300 -0.121 0.000 1.278 132 D CA 0.826 54.824 54.000 -0.004 0.000 0.910 132 D CB 0.405 41.281 40.800 0.127 0.000 1.079 132 D HN 0.532 nan 8.370 nan 0.000 0.496 133 G N 2.476 111.230 108.800 -0.077 0.000 2.283 133 G HA2 -0.387 3.574 3.960 0.001 0.000 0.280 133 G HA3 -0.387 3.574 3.960 0.001 0.000 0.280 133 G C 1.025 175.868 174.900 -0.095 0.000 1.029 133 G CA 1.119 46.163 45.100 -0.095 0.000 0.840 133 G HN 1.054 nan 8.290 nan 0.000 0.505 134 R N -2.108 118.352 120.500 -0.068 0.000 3.502 134 R HA -0.246 4.095 4.340 0.001 0.000 0.266 134 R C 1.831 178.085 176.300 -0.076 0.000 1.077 134 R CA 2.519 58.586 56.100 -0.056 0.000 0.718 134 R CB -2.654 27.621 30.300 -0.041 0.000 1.120 134 R HN 1.544 nan 8.270 nan 0.000 0.457 135 L N -1.031 120.123 121.223 -0.115 0.000 1.997 135 L HA -0.063 4.277 4.340 0.001 0.000 0.216 135 L C 0.695 177.519 176.870 -0.075 0.000 1.074 135 L CA 2.554 57.314 54.840 -0.134 0.000 0.763 135 L CB 0.052 41.992 42.059 -0.199 0.000 0.890 135 L HN 0.530 nan 8.230 nan 0.000 0.434 136 V N 0.258 120.141 119.914 -0.051 0.000 2.495 136 V HA 0.322 4.442 4.120 0.001 0.000 0.298 136 V C -0.305 175.775 176.094 -0.024 0.000 1.031 136 V CA -0.560 61.722 62.300 -0.030 0.000 0.871 136 V CB 1.871 33.685 31.823 -0.014 0.000 0.988 136 V HN 0.138 nan 8.190 nan 0.000 0.432 137 L N 4.382 125.587 121.223 -0.028 0.000 2.313 137 L HA 0.902 5.242 4.340 0.001 0.000 0.283 137 L C 0.283 177.121 176.870 -0.053 0.000 1.013 137 L CA -0.071 54.751 54.840 -0.031 0.000 0.816 137 L CB 1.320 43.360 42.059 -0.033 0.000 1.236 137 L HN 0.791 nan 8.230 nan 0.000 0.419 138 A N 5.392 128.169 122.820 -0.072 0.000 2.293 138 A HA 0.826 5.147 4.320 0.001 0.000 0.302 138 A C -0.512 176.878 177.584 -0.323 0.000 1.119 138 A CA -0.612 51.323 52.037 -0.170 0.000 0.823 138 A CB 0.731 19.647 19.000 -0.141 0.000 1.097 138 A HN 0.868 nan 8.150 nan 0.000 0.491 139 R N 0.656 120.925 120.500 -0.385 0.000 2.888 139 R HA 0.705 5.046 4.340 0.001 0.000 0.266 139 R C -3.193 172.756 176.300 -0.586 0.000 1.020 139 R CA -2.063 53.778 56.100 -0.432 0.000 0.963 139 R CB 0.793 30.971 30.300 -0.203 0.000 1.197 139 R HN 0.311 nan 8.270 nan 0.000 0.481 140 P HA -0.050 nan 4.420 nan 0.000 0.267 140 P C -0.852 176.439 177.300 -0.014 0.000 1.205 140 P CA 0.163 63.178 63.100 -0.140 0.000 0.765 140 P CB 0.308 32.043 31.700 0.059 0.000 0.828 141 H N 4.055 123.124 119.070 -0.001 0.000 2.928 141 H HA -0.059 4.497 4.556 0.001 0.000 0.338 141 H C 0.806 176.139 175.328 0.009 0.000 1.047 141 H CA 0.417 56.469 56.048 0.006 0.000 1.435 141 H CB 0.627 30.416 29.762 0.045 0.000 1.428 141 H HN 0.447 nan 8.280 nan 0.000 0.590 142 D N 2.979 123.045 120.400 -0.557 0.000 2.170 142 D HA -0.244 4.396 4.640 0.001 0.000 0.193 142 D C 0.801 176.949 176.300 -0.253 0.000 1.004 142 D CA 1.310 55.083 54.000 -0.378 0.000 0.860 142 D CB -0.036 40.534 40.800 -0.383 0.000 0.931 142 D HN 0.595 nan 8.370 nan 0.000 0.448 143 Q N 1.690 121.313 119.800 -0.295 0.000 2.269 143 Q HA -0.060 4.281 4.340 0.001 0.000 0.300 143 Q C -0.425 175.608 176.000 0.055 0.000 1.070 143 Q CA 0.437 56.258 55.803 0.030 0.000 0.957 143 Q CB 0.452 29.377 28.738 0.311 0.000 1.131 143 Q HN -0.021 nan 8.270 nan 0.000 0.377 144 E N 2.850 123.069 120.200 0.033 0.000 2.354 144 E HA 0.254 4.605 4.350 0.001 0.000 0.269 144 E C 0.788 177.389 176.600 0.002 0.000 1.036 144 E CA 0.720 57.126 56.400 0.009 0.000 0.876 144 E CB 0.979 30.677 29.700 -0.003 0.000 1.009 144 E HN 0.941 nan 8.360 nan 0.000 0.416 145 G N 2.484 111.264 108.800 -0.033 0.000 2.189 145 G HA2 -0.309 3.651 3.960 0.001 0.000 0.267 145 G HA3 -0.309 3.651 3.960 0.001 0.000 0.267 145 G C 0.719 175.566 174.900 -0.089 0.000 0.975 145 G CA 0.628 45.684 45.100 -0.072 0.000 0.644 145 G HN 0.633 nan 8.290 nan 0.000 0.537 146 I N -1.834 118.711 120.570 -0.041 0.000 3.826 146 I HA 0.553 4.723 4.170 0.001 0.000 0.319 146 I C 1.334 177.415 176.117 -0.060 0.000 1.394 146 I CA 0.268 61.545 61.300 -0.039 0.000 1.197 146 I CB -0.471 37.554 38.000 0.041 0.000 1.096 146 I HN 1.137 nan 8.210 nan 0.000 0.409 147 G N 2.156 110.877 108.800 -0.132 0.000 2.539 147 G HA2 -0.314 3.647 3.960 0.001 0.000 0.256 147 G HA3 -0.314 3.647 3.960 0.001 0.000 0.256 147 G C -0.218 174.521 174.900 -0.269 0.000 1.233 147 G CA 0.174 45.114 45.100 -0.267 0.000 0.936 147 G HN 0.381 nan 8.290 nan 0.000 0.571 148 F N 1.162 121.059 119.950 -0.089 0.000 2.859 148 F HA 0.431 4.958 4.527 0.001 0.000 0.315 148 F C 1.171 176.974 175.800 0.005 0.000 1.207 148 F CA -0.163 57.706 58.000 -0.218 0.000 1.370 148 F CB 0.228 38.929 39.000 -0.498 0.000 1.314 148 F HN 0.245 nan 8.300 nan 0.000 0.555 149 V N 0.821 120.891 119.914 0.261 0.000 2.461 149 V HA 0.500 4.621 4.120 0.001 0.000 0.275 149 V C 0.772 177.117 176.094 0.418 0.000 1.047 149 V CA -0.576 61.874 62.300 0.250 0.000 0.955 149 V CB 0.939 32.820 31.823 0.096 0.000 0.988 149 V HN 0.456 nan 8.190 nan 0.000 0.471 150 G N 3.240 112.250 108.800 0.350 0.000 2.441 150 G HA2 0.652 4.613 3.960 0.001 0.000 0.334 150 G HA3 0.652 4.613 3.960 0.001 0.000 0.334 150 G C -1.046 173.908 174.900 0.090 0.000 1.161 150 G CA -0.320 44.899 45.100 0.199 0.000 0.935 150 G HN 0.638 nan 8.290 nan 0.000 0.488 151 E N -0.035 120.185 120.200 0.034 0.000 2.256 151 E HA 0.466 4.817 4.350 0.001 0.000 0.267 151 E C -0.556 176.036 176.600 -0.014 0.000 0.892 151 E CA -0.688 55.752 56.400 0.068 0.000 0.775 151 E CB 2.025 31.817 29.700 0.155 0.000 1.207 151 E HN 0.248 nan 8.360 nan 0.000 0.420 152 V N 5.649 125.564 119.914 0.002 0.000 2.425 152 V HA 0.025 4.146 4.120 0.001 0.000 0.276 152 V C 1.448 177.525 176.094 -0.029 0.000 1.017 152 V CA 0.487 62.777 62.300 -0.016 0.000 1.062 152 V CB 0.264 32.085 31.823 -0.004 0.000 0.997 152 V HN 0.755 nan 8.190 nan 0.000 0.476 153 N N 2.914 121.585 118.700 -0.050 0.000 2.336 153 N HA -0.017 4.723 4.740 0.001 0.000 0.177 153 N C 0.462 175.951 175.510 -0.036 0.000 1.018 153 N CA 0.896 53.916 53.050 -0.050 0.000 0.878 153 N CB 0.498 38.943 38.487 -0.071 0.000 0.997 153 N HN 0.774 nan 8.380 nan 0.000 0.433 154 S N -0.532 115.148 115.700 -0.034 0.000 2.547 154 S HA 0.489 4.960 4.470 0.001 0.000 0.270 154 S C -1.118 173.466 174.600 -0.028 0.000 1.150 154 S CA -0.892 57.291 58.200 -0.028 0.000 0.850 154 S CB 2.196 65.379 63.200 -0.029 0.000 1.118 154 S HN -0.117 nan 8.310 nan 0.000 0.461 155 V N 2.391 122.290 119.914 -0.025 0.000 2.444 155 V HA 0.563 4.684 4.120 0.001 0.000 0.294 155 V C -0.479 175.594 176.094 -0.035 0.000 1.022 155 V CA -0.663 61.619 62.300 -0.029 0.000 0.850 155 V CB 1.540 33.351 31.823 -0.021 0.000 0.992 155 V HN 0.974 nan 8.190 nan 0.000 0.426 156 N N 2.678 121.350 118.700 -0.048 0.000 2.511 156 N HA 0.160 4.901 4.740 0.001 0.000 0.249 156 N C 0.758 176.225 175.510 -0.072 0.000 0.971 156 N CA -0.002 53.017 53.050 -0.053 0.000 0.938 156 N CB 1.961 40.416 38.487 -0.054 0.000 1.131 156 N HN 0.726 nan 8.380 nan 0.000 0.505 157 S N 2.139 117.804 115.700 -0.058 0.000 2.575 157 S HA 0.059 4.530 4.470 0.001 0.000 0.215 157 S C 0.932 175.494 174.600 -0.064 0.000 0.966 157 S CA -0.078 58.084 58.200 -0.064 0.000 0.911 157 S CB 0.009 63.188 63.200 -0.035 0.000 0.780 157 S HN 0.614 nan 8.310 nan 0.000 0.514 158 E N 1.039 121.203 120.200 -0.060 0.000 2.333 158 E HA -0.103 4.248 4.350 0.001 0.000 0.200 158 E C 1.348 177.908 176.600 -0.068 0.000 1.010 158 E CA 1.121 57.490 56.400 -0.051 0.000 0.841 158 E CB -0.265 29.408 29.700 -0.045 0.000 0.757 158 E HN 0.504 nan 8.360 nan 0.000 0.508 159 V N 0.777 120.623 119.914 -0.113 0.000 2.500 159 V HA -0.121 3.999 4.120 0.001 0.000 0.243 159 V C 2.147 178.153 176.094 -0.146 0.000 1.039 159 V CA 1.413 63.615 62.300 -0.162 0.000 1.053 159 V CB -0.204 31.443 31.823 -0.294 0.000 0.695 159 V HN 0.349 nan 8.190 nan 0.000 0.463 160 I N -2.137 118.350 120.570 -0.140 0.000 3.462 160 I HA 0.136 4.307 4.170 0.001 0.000 0.290 160 I C 2.081 178.211 176.117 0.021 0.000 1.236 160 I CA 0.847 62.122 61.300 -0.042 0.000 1.418 160 I CB -0.320 37.657 38.000 -0.039 0.000 1.102 160 I HN 0.162 nan 8.210 nan 0.000 0.441 161 E N 2.261 122.460 120.200 -0.001 0.000 2.049 161 E HA -0.182 4.168 4.350 0.001 0.000 0.198 161 E C -0.488 176.129 176.600 0.029 0.000 1.007 161 E CA 2.072 58.482 56.400 0.017 0.000 0.809 161 E CB -1.317 28.385 29.700 0.004 0.000 0.749 161 E HN 0.484 nan 8.360 nan 0.000 0.450 162 P HA -0.196 nan 4.420 nan 0.000 0.214 162 P C 1.334 178.659 177.300 0.042 0.000 1.163 162 P CA 1.260 64.373 63.100 0.021 0.000 0.889 162 P CB -0.042 31.659 31.700 0.001 0.000 0.790 163 L N -1.714 119.530 121.223 0.035 0.000 2.083 163 L HA -0.164 4.177 4.340 0.001 0.000 0.209 163 L C 2.558 179.533 176.870 0.176 0.000 1.083 163 L CA 1.173 56.042 54.840 0.048 0.000 0.752 163 L CB -0.910 41.150 42.059 0.003 0.000 0.899 163 L HN -0.019 nan 8.230 nan 0.000 0.433 164 L N -0.278 121.023 121.223 0.131 0.000 2.046 164 L HA -0.240 4.101 4.340 0.001 0.000 0.208 164 L C 2.603 179.538 176.870 0.108 0.000 1.077 164 L CA 1.214 56.128 54.840 0.123 0.000 0.747 164 L CB -0.241 41.870 42.059 0.086 0.000 0.896 164 L HN 0.269 nan 8.230 nan 0.000 0.432 165 E N 0.416 120.671 120.200 0.091 0.000 2.110 165 E HA -0.201 4.149 4.350 0.001 0.000 0.193 165 E C 1.956 178.611 176.600 0.092 0.000 0.988 165 E CA 1.114 57.559 56.400 0.074 0.000 0.804 165 E CB 0.094 29.828 29.700 0.057 0.000 0.745 165 E HN 0.247 nan 8.360 nan 0.000 0.458 166 R N -0.983 119.607 120.500 0.149 0.000 2.328 166 R HA 0.138 4.478 4.340 0.001 0.000 0.206 166 R C 0.970 177.368 176.300 0.163 0.000 0.990 166 R CA 0.548 56.767 56.100 0.199 0.000 1.085 166 R CB 0.054 30.547 30.300 0.322 0.000 0.998 166 R HN 0.304 nan 8.270 nan 0.000 0.484 167 G N -0.122 108.746 108.800 0.112 0.000 2.143 167 G HA2 -0.324 3.636 3.960 0.001 0.000 0.248 167 G HA3 -0.324 3.636 3.960 0.001 0.000 0.248 167 G C -0.212 174.661 174.900 -0.044 0.000 0.991 167 G CA -0.099 45.006 45.100 0.008 0.000 0.689 167 G HN 0.296 nan 8.290 nan 0.000 0.522 168 Y N -0.659 119.652 120.300 0.019 0.000 2.300 168 Y HA 0.595 5.145 4.550 0.000 0.000 0.328 168 Y C 1.314 177.228 175.900 0.024 0.000 1.270 168 Y CA -0.405 57.705 58.100 0.017 0.000 1.352 168 Y CB 0.716 39.192 38.460 0.027 0.000 1.286 168 Y HN 0.115 nan 8.280 nan 0.000 0.536 169 I N 4.444 125.116 120.570 0.170 0.000 2.371 169 I HA 0.283 4.454 4.170 0.001 0.000 0.282 169 I C -2.551 173.632 176.117 0.110 0.000 1.031 169 I CA -2.218 59.145 61.300 0.105 0.000 1.180 169 I CB 0.949 38.976 38.000 0.045 0.000 1.336 169 I HN 0.284 nan 8.210 nan 0.000 0.467 170 P HA 0.113 nan 4.420 nan 0.000 0.271 170 P C -0.686 176.694 177.300 0.135 0.000 1.220 170 P CA -0.103 63.099 63.100 0.170 0.000 0.768 170 P CB 0.900 32.747 31.700 0.245 0.000 0.848 171 V N 5.697 125.678 119.914 0.112 0.000 2.376 171 V HA 0.364 4.485 4.120 0.001 0.000 0.287 171 V C 0.128 176.355 176.094 0.222 0.000 1.015 171 V CA -0.362 62.022 62.300 0.141 0.000 0.834 171 V CB 0.946 32.806 31.823 0.062 0.000 1.001 171 V HN 0.367 nan 8.190 nan 0.000 0.428 172 I N 4.069 124.791 120.570 0.253 0.000 2.339 172 I HA 0.466 4.636 4.170 0.001 0.000 0.290 172 I C 0.667 176.824 176.117 0.067 0.000 0.994 172 I CA -0.247 61.178 61.300 0.209 0.000 1.191 172 I CB 1.946 40.042 38.000 0.160 0.000 1.343 172 I HN 0.626 nan 8.210 nan 0.000 0.458 173 S N 3.082 118.753 115.700 -0.047 0.000 2.601 173 S HA 0.257 4.727 4.470 0.001 0.000 0.271 173 S C 0.452 174.941 174.600 -0.186 0.000 1.305 173 S CA -0.854 57.094 58.200 -0.418 0.000 1.022 173 S CB 1.175 64.244 63.200 -0.218 0.000 0.940 173 S HN 0.686 nan 8.310 nan 0.000 0.525 174 S N 0.392 115.969 115.700 -0.205 0.000 3.812 174 S HA 0.473 4.944 4.470 0.001 0.000 0.195 174 S C -0.406 174.176 174.600 -0.029 0.000 1.460 174 S CA -0.699 57.454 58.200 -0.079 0.000 1.052 174 S CB -0.894 62.269 63.200 -0.062 0.000 1.385 174 S HN 0.577 nan 8.310 nan 0.000 0.490 175 V N 1.099 121.008 119.914 -0.009 0.000 2.569 175 V HA 0.841 4.962 4.120 0.001 0.000 0.301 175 V C -0.225 175.896 176.094 0.044 0.000 1.044 175 V CA -0.559 61.757 62.300 0.026 0.000 0.874 175 V CB 1.450 33.280 31.823 0.012 0.000 1.002 175 V HN 0.800 nan 8.190 nan 0.000 0.424 176 A N 3.581 126.450 122.820 0.083 0.000 2.475 176 A HA 0.996 5.317 4.320 0.001 0.000 0.301 176 A C -0.293 177.376 177.584 0.141 0.000 1.059 176 A CA -0.236 51.849 52.037 0.080 0.000 0.710 176 A CB 1.855 20.883 19.000 0.047 0.000 1.288 176 A HN 1.427 nan 8.150 nan 0.000 0.408 177 A N 1.594 124.476 122.820 0.103 0.000 2.304 177 A HA 0.625 4.946 4.320 0.001 0.000 0.301 177 A C 0.130 177.787 177.584 0.123 0.000 1.132 177 A CA -0.232 51.888 52.037 0.138 0.000 0.819 177 A CB 0.113 19.155 19.000 0.070 0.000 1.094 177 A HN 0.980 nan 8.150 nan 0.000 0.492 178 D N 0.554 121.068 120.400 0.191 0.000 0.000 178 D HA 0.009 4.649 4.640 0.001 0.000 0.000 178 D C 0.660 176.996 176.300 0.060 0.000 0.000 178 D CA -0.276 53.775 54.000 0.084 0.000 0.000 178 D CB 0.283 41.174 40.800 0.151 0.000 0.000 178 D HN 0.620 nan 8.370 nan 0.000 0.000 179 E N -1.166 119.052 120.200 0.030 0.000 2.331 179 E HA -0.168 4.183 4.350 0.001 0.000 0.199 179 E C 0.958 177.579 176.600 0.035 0.000 1.008 179 E CA 0.798 57.211 56.400 0.023 0.000 0.843 179 E CB 0.107 29.813 29.700 0.010 0.000 0.761 179 E HN 0.297 nan 8.360 nan 0.000 0.507 180 N N -1.378 117.357 118.700 0.060 0.000 2.402 180 N HA 0.047 4.788 4.740 0.001 0.000 0.174 180 N C 1.097 176.633 175.510 0.043 0.000 1.027 180 N CA 1.112 54.195 53.050 0.055 0.000 0.891 180 N CB 1.261 39.793 38.487 0.076 0.000 1.016 180 N HN 0.273 nan 8.380 nan 0.000 0.439 181 G N 0.408 109.241 108.800 0.054 0.000 2.227 181 G HA2 -0.206 3.754 3.960 0.001 0.000 0.168 181 G HA3 -0.206 3.754 3.960 0.001 0.000 0.168 181 G C -0.058 174.846 174.900 0.008 0.000 1.006 181 G CA -0.294 44.821 45.100 0.026 0.000 0.684 181 G HN 0.338 nan 8.290 nan 0.000 0.489 182 Q N 2.010 121.833 119.800 0.038 0.000 2.296 182 Q HA 0.629 4.970 4.340 0.001 0.000 0.262 182 Q C 0.454 176.438 176.000 -0.028 0.000 0.981 182 Q CA 0.229 55.990 55.803 -0.070 0.000 0.905 182 Q CB 0.668 29.388 28.738 -0.030 0.000 1.186 182 Q HN 0.295 nan 8.270 nan 0.000 0.399 183 S N 3.574 119.147 115.700 -0.211 0.000 2.580 183 S HA 0.512 4.983 4.470 0.001 0.000 0.274 183 S C -0.799 173.657 174.600 -0.239 0.000 1.329 183 S CA -0.269 57.862 58.200 -0.114 0.000 1.036 183 S CB 0.331 63.445 63.200 -0.142 0.000 0.919 183 S HN 0.495 nan 8.310 nan 0.000 0.515 184 F N 1.628 121.571 119.950 -0.012 0.000 2.547 184 F HA 0.336 4.864 4.527 0.001 0.000 0.316 184 F C 0.204 176.020 175.800 0.026 0.000 1.121 184 F CA -1.025 57.004 58.000 0.049 0.000 0.911 184 F CB 1.392 40.437 39.000 0.076 0.000 1.179 184 F HN 0.426 nan 8.300 nan 0.000 0.443 185 N N 4.557 123.359 118.700 0.171 0.000 2.402 185 N HA 0.271 5.011 4.740 0.001 0.000 0.259 185 N C -0.874 174.697 175.510 0.102 0.000 1.167 185 N CA 0.166 53.273 53.050 0.095 0.000 0.949 185 N CB 0.089 38.599 38.487 0.039 0.000 1.212 185 N HN 0.494 nan 8.380 nan 0.000 0.493 186 I N 1.843 122.458 120.570 0.075 0.000 2.488 186 I HA 0.180 4.351 4.170 0.001 0.000 0.299 186 I C 1.041 177.162 176.117 0.005 0.000 0.984 186 I CA -0.995 60.328 61.300 0.038 0.000 1.250 186 I CB 1.021 39.043 38.000 0.037 0.000 1.389 186 I HN 0.509 nan 8.210 nan 0.000 0.488 187 N N 3.689 122.376 118.700 -0.021 0.000 2.412 187 N HA -0.042 4.699 4.740 0.001 0.000 0.254 187 N C 0.785 176.296 175.510 0.002 0.000 1.232 187 N CA 0.393 53.436 53.050 -0.012 0.000 0.880 187 N CB 1.334 39.803 38.487 -0.030 0.000 1.076 187 N HN 0.834 nan 8.380 nan 0.000 0.458 188 A N 4.387 127.213 122.820 0.010 0.000 1.877 188 A HA -0.182 4.139 4.320 0.001 0.000 0.216 188 A C 1.660 179.255 177.584 0.019 0.000 1.186 188 A CA 1.515 53.558 52.037 0.009 0.000 0.620 188 A CB -0.352 18.659 19.000 0.019 0.000 0.822 188 A HN 0.844 nan 8.150 nan 0.000 0.443 189 D N -0.087 120.327 120.400 0.023 0.000 2.106 189 D HA -0.183 4.458 4.640 0.001 0.000 0.191 189 D C 2.352 178.665 176.300 0.023 0.000 0.997 189 D CA 2.518 56.533 54.000 0.026 0.000 0.834 189 D CB -0.923 39.891 40.800 0.023 0.000 0.956 189 D HN 0.632 nan 8.370 nan 0.000 0.448 190 T N -0.475 114.090 114.554 0.017 0.000 2.684 190 T HA -0.149 4.201 4.350 0.001 0.000 0.267 190 T C 2.281 176.991 174.700 0.017 0.000 1.036 190 T CA 1.622 63.733 62.100 0.018 0.000 1.148 190 T CB -0.909 67.969 68.868 0.018 0.000 0.863 190 T HN -0.007 nan 8.240 nan 0.000 0.436 191 V N 2.750 122.672 119.914 0.014 0.000 2.252 191 V HA -0.160 3.960 4.120 0.001 0.000 0.249 191 V C 3.316 179.423 176.094 0.021 0.000 1.056 191 V CA 1.851 64.159 62.300 0.013 0.000 1.022 191 V CB -1.663 30.164 31.823 0.007 0.000 0.641 191 V HN 0.734 nan 8.190 nan 0.000 0.445 192 A N 0.597 123.435 122.820 0.029 0.000 1.873 192 A HA -0.209 4.112 4.320 0.001 0.000 0.218 192 A C 2.463 180.066 177.584 0.032 0.000 1.193 192 A CA 2.415 54.475 52.037 0.039 0.000 0.629 192 A CB -1.492 17.538 19.000 0.049 0.000 0.826 192 A HN 0.567 nan 8.150 nan 0.000 0.447 193 G N -0.725 108.091 108.800 0.027 0.000 2.440 193 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 193 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 193 G C 1.401 176.312 174.900 0.018 0.000 1.154 193 G CA 1.184 46.298 45.100 0.022 0.000 0.767 193 G HN 0.500 nan 8.290 nan 0.000 0.552 194 E N 0.551 120.760 120.200 0.016 0.000 2.046 194 E HA -0.041 4.309 4.350 0.001 0.000 0.190 194 E C 2.728 179.334 176.600 0.009 0.000 0.982 194 E CA 0.253 56.660 56.400 0.010 0.000 0.800 194 E CB -0.323 29.381 29.700 0.007 0.000 0.756 194 E HN 0.332 nan 8.360 nan 0.000 0.449 195 I N 1.420 121.998 120.570 0.014 0.000 2.127 195 I HA -0.260 3.911 4.170 0.001 0.000 0.241 195 I C 2.410 178.538 176.117 0.018 0.000 1.075 195 I CA 1.334 62.643 61.300 0.016 0.000 1.334 195 I CB -1.452 36.565 38.000 0.028 0.000 1.040 195 I HN -0.025 nan 8.210 nan 0.000 0.405 196 A N 0.890 123.723 122.820 0.023 0.000 1.917 196 A HA -0.194 4.127 4.320 0.001 0.000 0.219 196 A C 2.569 180.164 177.584 0.017 0.000 1.182 196 A CA 2.384 54.434 52.037 0.023 0.000 0.633 196 A CB -0.833 18.183 19.000 0.026 0.000 0.819 196 A HN 0.466 nan 8.150 nan 0.000 0.448 197 A N -0.362 122.466 122.820 0.014 0.000 1.898 197 A HA 0.196 4.516 4.320 0.001 0.000 0.216 197 A C 2.495 180.084 177.584 0.008 0.000 1.181 197 A CA 2.021 54.064 52.037 0.010 0.000 0.620 197 A CB -0.980 18.024 19.000 0.008 0.000 0.819 197 A HN 1.107 nan 8.150 nan 0.000 0.442 198 A N -0.649 122.174 122.820 0.005 0.000 1.969 198 A HA 0.081 4.402 4.320 0.001 0.000 0.218 198 A C 1.947 179.533 177.584 0.003 0.000 1.169 198 A CA 1.282 53.320 52.037 0.001 0.000 0.635 198 A CB -0.429 18.567 19.000 -0.006 0.000 0.810 198 A HN 0.453 nan 8.150 nan 0.000 0.445 199 L N -0.705 120.524 121.223 0.009 0.000 2.591 199 L HA 0.074 4.415 4.340 0.001 0.000 0.228 199 L C 0.904 177.783 176.870 0.016 0.000 1.133 199 L CA 0.175 55.023 54.840 0.014 0.000 0.880 199 L CB -0.348 41.723 42.059 0.020 0.000 1.033 199 L HN 0.609 nan 8.230 nan 0.000 0.450 200 N N 1.085 119.794 118.700 0.015 0.000 2.735 200 N HA -0.182 4.558 4.740 0.001 0.000 0.248 200 N C 0.272 175.795 175.510 0.022 0.000 1.083 200 N CA 0.280 53.340 53.050 0.017 0.000 0.703 200 N CB -0.178 38.319 38.487 0.017 0.000 1.005 200 N HN 0.356 nan 8.380 nan 0.000 0.550 201 A N 0.558 123.391 122.820 0.021 0.000 2.520 201 A HA 0.052 4.373 4.320 0.001 0.000 0.235 201 A C 1.264 178.861 177.584 0.022 0.000 1.065 201 A CA 0.716 52.766 52.037 0.021 0.000 0.764 201 A CB 0.401 19.412 19.000 0.019 0.000 1.002 201 A HN 0.606 nan 8.150 nan 0.000 0.502 202 E N 1.015 121.226 120.200 0.019 0.000 2.107 202 E HA -0.042 4.308 4.350 0.001 0.000 0.191 202 E C 0.070 176.677 176.600 0.011 0.000 0.982 202 E CA 1.548 57.963 56.400 0.026 0.000 0.809 202 E CB 0.040 29.760 29.700 0.034 0.000 0.756 202 E HN 0.599 nan 8.360 nan 0.000 0.459 203 K N -0.015 120.376 120.400 -0.015 0.000 2.482 203 K HA 0.332 4.653 4.320 0.001 0.000 0.251 203 K C -1.684 174.935 176.600 0.032 0.000 0.936 203 K CA -1.015 55.281 56.287 0.016 0.000 0.791 203 K CB 2.116 34.557 32.500 -0.099 0.000 1.213 203 K HN 0.004 nan 8.250 nan 0.000 0.428 204 L N 4.812 126.081 121.223 0.077 0.000 2.276 204 L HA 0.497 4.837 4.340 0.001 0.000 0.286 204 L C -1.305 175.626 176.870 0.101 0.000 1.024 204 L CA -0.191 54.687 54.840 0.064 0.000 0.826 204 L CB 0.589 42.675 42.059 0.045 0.000 1.211 204 L HN 0.550 nan 8.230 nan 0.000 0.422 205 I N 6.362 126.974 120.570 0.070 0.000 2.355 205 I HA 0.308 4.478 4.170 0.001 0.000 0.288 205 I C -0.697 175.461 176.117 0.068 0.000 0.999 205 I CA -0.411 60.934 61.300 0.074 0.000 1.163 205 I CB 1.290 39.289 38.000 -0.003 0.000 1.316 205 I HN 0.471 nan 8.210 nan 0.000 0.454 206 L N 7.322 128.588 121.223 0.072 0.000 2.255 206 L HA 0.440 4.780 4.340 0.001 0.000 0.289 206 L C -0.211 176.691 176.870 0.052 0.000 1.046 206 L CA -0.507 54.368 54.840 0.058 0.000 0.816 206 L CB 0.604 42.691 42.059 0.046 0.000 1.197 206 L HN 0.429 nan 8.230 nan 0.000 0.427 207 L N 3.254 124.509 121.223 0.053 0.000 2.410 207 L HA 0.390 4.731 4.340 0.001 0.000 0.273 207 L C 0.505 177.385 176.870 0.017 0.000 1.152 207 L CA 0.471 55.336 54.840 0.041 0.000 0.855 207 L CB 1.069 43.162 42.059 0.056 0.000 1.129 207 L HN 0.634 nan 8.230 nan 0.000 0.463 208 T N -0.418 114.142 114.554 0.010 0.000 2.821 208 T HA 0.225 4.576 4.350 0.001 0.000 0.306 208 T C -0.658 174.038 174.700 -0.007 0.000 1.313 208 T CA -0.725 61.374 62.100 -0.002 0.000 1.012 208 T CB 1.456 70.326 68.868 0.004 0.000 1.298 208 T HN 0.545 nan 8.240 nan 0.000 0.502 209 D N 1.849 122.241 120.400 -0.015 0.000 2.413 209 D HA 0.224 4.865 4.640 0.001 0.000 0.237 209 D C 0.372 176.665 176.300 -0.011 0.000 1.171 209 D CA 0.231 54.221 54.000 -0.017 0.000 0.839 209 D CB -0.057 40.728 40.800 -0.026 0.000 0.950 209 D HN 0.628 nan 8.370 nan 0.000 0.499 210 T N -5.175 109.376 114.554 -0.005 0.000 2.893 210 T HA 0.563 4.914 4.350 0.001 0.000 0.293 210 T C 0.935 175.638 174.700 0.005 0.000 1.027 210 T CA -1.042 61.057 62.100 -0.002 0.000 0.988 210 T CB 1.688 70.555 68.868 -0.001 0.000 1.043 210 T HN -0.050 nan 8.240 nan 0.000 0.461 211 R N 0.749 121.252 120.500 0.005 0.000 2.366 211 R HA 0.584 4.925 4.340 0.001 0.000 0.201 211 R C 1.461 177.770 176.300 0.015 0.000 1.057 211 R CA 1.053 57.159 56.100 0.010 0.000 1.086 211 R CB -1.729 28.576 30.300 0.009 0.000 0.914 211 R HN 2.052 nan 8.270 nan 0.000 0.476 212 G N -2.462 106.346 108.800 0.014 0.000 2.341 212 G HA2 0.374 4.335 3.960 0.001 0.000 0.196 212 G HA3 0.374 4.335 3.960 0.001 0.000 0.196 212 G C -0.226 174.680 174.900 0.010 0.000 1.231 212 G CA 0.066 45.176 45.100 0.017 0.000 1.155 212 G HN 1.401 nan 8.290 nan 0.000 0.529 213 I N 0.666 121.241 120.570 0.009 0.000 2.328 213 I HA 0.833 5.003 4.170 0.001 0.000 0.287 213 I C 0.420 176.540 176.117 0.005 0.000 1.012 213 I CA -0.861 60.442 61.300 0.005 0.000 1.195 213 I CB 0.575 38.576 38.000 0.002 0.000 1.350 213 I HN 0.695 nan 8.210 nan 0.000 0.464 214 L N 3.968 125.193 121.223 0.004 0.000 2.305 214 L HA 0.349 4.690 4.340 0.001 0.000 0.281 214 L C 1.540 178.411 176.870 0.003 0.000 1.085 214 L CA -0.163 54.679 54.840 0.004 0.000 0.813 214 L CB 1.420 43.481 42.059 0.003 0.000 1.157 214 L HN 0.907 nan 8.230 nan 0.000 0.436 215 E N 1.200 121.402 120.200 0.004 0.000 2.204 215 E HA -0.149 4.202 4.350 0.001 0.000 0.194 215 E C -0.043 176.559 176.600 0.002 0.000 0.989 215 E CA 0.789 57.191 56.400 0.003 0.000 0.824 215 E CB 0.438 30.141 29.700 0.004 0.000 0.756 215 E HN 0.523 nan 8.360 nan 0.000 0.477 216 D N -1.285 119.116 120.400 0.002 0.000 2.542 216 D HA 0.138 4.779 4.640 0.001 0.000 0.252 216 D C -2.192 174.108 176.300 0.001 0.000 1.222 216 D CA -2.090 51.910 54.000 0.001 0.000 0.895 216 D CB 1.879 42.680 40.800 0.002 0.000 1.207 216 D HN -0.184 nan 8.370 nan 0.000 0.558 217 P HA -0.119 nan 4.420 nan 0.000 0.216 217 P C 1.244 178.543 177.300 -0.001 0.000 1.150 217 P CA 1.614 64.713 63.100 -0.001 0.000 0.837 217 P CB 0.368 32.066 31.700 -0.002 0.000 0.786 218 K N 0.344 120.743 120.400 -0.001 0.000 2.148 218 K HA -0.089 4.231 4.320 0.001 0.000 0.204 218 K C 1.405 178.005 176.600 -0.000 0.000 1.050 218 K CA 1.141 57.428 56.287 -0.001 0.000 0.942 218 K CB -1.044 31.455 32.500 -0.001 0.000 0.724 218 K HN 0.247 nan 8.250 nan 0.000 0.446 219 R N 0.990 121.491 120.500 0.001 0.000 2.215 219 R HA 0.169 4.510 4.340 0.001 0.000 0.336 219 R C -2.151 174.150 176.300 0.002 0.000 0.996 219 R CA -1.925 54.176 56.100 0.002 0.000 0.847 219 R CB 1.455 31.756 30.300 0.002 0.000 1.127 219 R HN 0.160 nan 8.270 nan 0.000 0.465 220 P HA -0.016 nan 4.420 nan 0.000 0.252 220 P C 0.451 177.754 177.300 0.005 0.000 1.265 220 P CA 0.808 63.909 63.100 0.002 0.000 0.775 220 P CB 0.370 32.071 31.700 0.001 0.000 1.128 221 E N -0.340 119.863 120.200 0.005 0.000 2.572 221 E HA 0.062 4.413 4.350 0.001 0.000 0.220 221 E C 1.720 178.325 176.600 0.008 0.000 0.945 221 E CA 0.570 56.975 56.400 0.007 0.000 1.070 221 E CB -0.574 29.130 29.700 0.007 0.000 1.090 221 E HN 0.335 nan 8.360 nan 0.000 0.506 222 S N 0.192 115.896 115.700 0.007 0.000 2.447 222 S HA 0.044 4.515 4.470 0.001 0.000 0.233 222 S C 1.270 175.875 174.600 0.009 0.000 1.006 222 S CA 0.256 58.461 58.200 0.007 0.000 0.957 222 S CB -0.790 62.413 63.200 0.005 0.000 0.773 222 S HN 0.702 nan 8.310 nan 0.000 0.507 223 L N 1.968 123.197 121.223 0.010 0.000 4.305 223 L HA -0.137 4.203 4.340 0.001 0.000 0.522 223 L C -0.487 176.391 176.870 0.013 0.000 0.928 223 L CA 0.048 54.895 54.840 0.012 0.000 0.590 223 L CB -0.375 41.693 42.059 0.015 0.000 0.860 223 L HN 0.378 nan 8.230 nan 0.000 1.016 224 I N 7.447 128.024 120.570 0.011 0.000 2.588 224 I HA 0.044 4.215 4.170 0.001 0.000 0.283 224 I C -1.349 174.777 176.117 0.016 0.000 1.119 224 I CA -1.447 59.859 61.300 0.011 0.000 1.419 224 I CB 0.276 38.279 38.000 0.006 0.000 1.394 224 I HN 0.501 nan 8.210 nan 0.000 0.562 225 P HA 0.032 nan 4.420 nan 0.000 0.215 225 P C 0.086 177.397 177.300 0.019 0.000 1.157 225 P CA 0.611 63.727 63.100 0.027 0.000 0.869 225 P CB 0.351 32.070 31.700 0.032 0.000 0.781 226 R N -0.176 120.330 120.500 0.010 0.000 2.628 226 R HA 0.653 4.994 4.340 0.001 0.000 0.288 226 R C -1.658 174.637 176.300 -0.009 0.000 0.980 226 R CA -0.632 55.467 56.100 -0.002 0.000 0.891 226 R CB 1.002 31.308 30.300 0.009 0.000 1.188 226 R HN -0.005 nan 8.270 nan 0.000 0.450 227 L N 3.609 124.819 121.223 -0.022 0.000 2.445 227 L HA 0.447 4.787 4.340 0.001 0.000 0.262 227 L C -0.720 176.136 176.870 -0.024 0.000 0.974 227 L CA -1.134 53.694 54.840 -0.019 0.000 0.822 227 L CB 2.297 44.344 42.059 -0.020 0.000 1.339 227 L HN 0.786 nan 8.230 nan 0.000 0.409 228 N N 1.916 120.606 118.700 -0.016 0.000 2.604 228 N HA 0.441 5.181 4.740 0.001 0.000 0.297 228 N C 0.667 176.169 175.510 -0.014 0.000 1.266 228 N CA -0.715 52.326 53.050 -0.015 0.000 0.961 228 N CB 0.810 39.292 38.487 -0.009 0.000 1.166 228 N HN 0.530 nan 8.380 nan 0.000 0.601 229 I N -0.300 120.263 120.570 -0.011 0.000 2.142 229 I HA -0.124 4.047 4.170 0.001 0.000 0.240 229 I C -0.669 175.444 176.117 -0.006 0.000 1.078 229 I CA 1.143 62.438 61.300 -0.009 0.000 1.343 229 I CB -1.178 36.818 38.000 -0.007 0.000 1.046 229 I HN 0.497 nan 8.210 nan 0.000 0.405 230 P HA -0.208 nan 4.420 nan 0.000 0.215 230 P C 1.438 178.737 177.300 -0.003 0.000 1.157 230 P CA 1.667 64.766 63.100 -0.003 0.000 0.868 230 P CB -0.135 31.564 31.700 -0.002 0.000 0.788 231 Q N -0.331 119.466 119.800 -0.004 0.000 2.170 231 Q HA -0.081 4.259 4.340 0.001 0.000 0.203 231 Q C 2.386 178.384 176.000 -0.004 0.000 0.976 231 Q CA 1.573 57.374 55.803 -0.004 0.000 0.858 231 Q CB -0.343 28.392 28.738 -0.004 0.000 0.907 231 Q HN 0.287 nan 8.270 nan 0.000 0.433 232 S N 0.211 115.907 115.700 -0.006 0.000 2.345 232 S HA -0.042 4.428 4.470 0.001 0.000 0.219 232 S C 1.731 176.328 174.600 -0.004 0.000 1.031 232 S CA 0.495 58.691 58.200 -0.006 0.000 0.984 232 S CB -0.091 63.103 63.200 -0.009 0.000 0.874 232 S HN 0.287 nan 8.310 nan 0.000 0.451 233 R N 1.383 121.881 120.500 -0.003 0.000 2.117 233 R HA -0.144 4.197 4.340 0.001 0.000 0.243 233 R C 2.636 178.936 176.300 -0.001 0.000 1.143 233 R CA 1.683 57.782 56.100 -0.002 0.000 0.968 233 R CB -1.152 29.147 30.300 -0.001 0.000 0.863 233 R HN 0.688 nan 8.270 nan 0.000 0.444 234 E N 1.619 121.819 120.200 -0.001 0.000 2.284 234 E HA -0.148 4.203 4.350 0.001 0.000 0.200 234 E C 0.896 177.495 176.600 -0.001 0.000 1.008 234 E CA 1.755 58.155 56.400 -0.001 0.000 0.829 234 E CB -0.702 28.997 29.700 -0.001 0.000 0.744 234 E HN 0.461 nan 8.360 nan 0.000 0.491 235 L N -6.209 115.014 121.223 -0.001 0.000 3.903 235 L HA 0.446 4.787 4.340 0.001 0.000 0.233 235 L C 0.076 176.945 176.870 -0.001 0.000 1.018 235 L CA -0.857 53.982 54.840 -0.001 0.000 1.388 235 L CB -0.927 41.132 42.059 -0.001 0.000 1.891 235 L HN 0.001 nan 8.230 nan 0.000 0.720 236 I N 1.104 121.674 120.570 -0.001 0.000 4.907 236 I HA -0.460 3.711 4.170 0.001 0.000 0.038 236 I C 2.407 178.524 176.117 -0.000 0.000 0.635 236 I CA 2.921 64.221 61.300 -0.000 0.000 0.208 236 I CB -1.781 36.219 38.000 0.000 0.000 0.321 236 I HN 0.877 nan 8.210 nan 0.000 0.150 237 A N -0.448 122.372 122.820 -0.000 0.000 2.032 237 A HA -0.255 4.065 4.320 0.001 0.000 0.221 237 A C 1.892 179.476 177.584 -0.000 0.000 1.165 237 A CA 2.408 54.445 52.037 -0.000 0.000 0.645 237 A CB -0.732 18.268 19.000 -0.000 0.000 0.807 237 A HN 0.751 nan 8.150 nan 0.000 0.453 238 Q N -2.075 117.725 119.800 -0.000 0.000 2.403 238 Q HA 0.273 4.613 4.340 0.001 0.000 0.203 238 Q C 1.314 177.314 176.000 -0.001 0.000 0.932 238 Q CA 0.385 56.187 55.803 -0.000 0.000 0.945 238 Q CB 0.136 28.873 28.738 -0.000 0.000 1.045 238 Q HN 0.877 nan 8.270 nan 0.000 0.511 239 G N 0.756 109.556 108.800 -0.001 0.000 2.225 239 G HA2 -0.331 3.630 3.960 0.001 0.000 0.254 239 G HA3 -0.331 3.630 3.960 0.001 0.000 0.254 239 G C 0.845 175.745 174.900 -0.001 0.000 0.988 239 G CA 0.404 45.503 45.100 -0.001 0.000 0.625 239 G HN 0.364 nan 8.290 nan 0.000 0.527 240 I N 0.545 121.114 120.570 -0.001 0.000 2.127 240 I HA -0.102 4.068 4.170 0.001 0.000 0.241 240 I C 1.544 177.660 176.117 -0.001 0.000 1.075 240 I CA 1.219 62.519 61.300 -0.001 0.000 1.334 240 I CB -0.406 37.594 38.000 -0.000 0.000 1.040 240 I HN 0.094 nan 8.210 nan 0.000 0.405 241 V N 1.957 121.871 119.914 -0.001 0.000 2.405 241 V HA 0.407 4.528 4.120 0.001 0.000 0.264 241 V C 0.549 176.642 176.094 -0.002 0.000 1.048 241 V CA 0.116 62.415 62.300 -0.001 0.000 0.966 241 V CB 0.216 32.038 31.823 -0.001 0.000 1.015 241 V HN 0.406 nan 8.190 nan 0.000 0.477 242 G N 2.675 111.474 108.800 -0.003 0.000 3.022 242 G HA2 0.739 4.700 3.960 0.001 0.000 0.284 242 G HA3 0.739 4.700 3.960 0.001 0.000 0.284 242 G C 0.255 175.152 174.900 -0.005 0.000 1.375 242 G CA 0.162 45.260 45.100 -0.004 0.000 0.902 242 G HN 1.227 nan 8.290 nan 0.000 0.538 243 G N -0.623 108.172 108.800 -0.007 0.000 2.583 243 G HA2 0.190 4.151 3.960 0.001 0.000 0.292 243 G HA3 0.190 4.151 3.960 0.001 0.000 0.292 243 G C 1.136 176.031 174.900 -0.008 0.000 1.203 243 G CA 0.981 46.075 45.100 -0.010 0.000 0.987 243 G HN 2.026 nan 8.290 nan 0.000 0.554 244 G N -1.423 107.372 108.800 -0.009 0.000 3.453 244 G HA2 0.425 4.386 3.960 0.001 0.000 0.263 244 G HA3 0.425 4.386 3.960 0.001 0.000 0.263 244 G C 1.282 176.181 174.900 -0.002 0.000 1.060 244 G CA 1.275 46.372 45.100 -0.005 0.000 0.793 244 G HN 0.619 nan 8.290 nan 0.000 0.532 245 M N 1.337 120.935 119.600 -0.003 0.000 2.159 245 M HA 0.059 4.539 4.480 0.001 0.000 0.263 245 M C 2.688 178.989 176.300 0.002 0.000 1.063 245 M CA 1.624 56.923 55.300 -0.000 0.000 1.110 245 M CB -0.455 32.144 32.600 -0.002 0.000 1.374 245 M HN 0.267 nan 8.290 nan 0.000 0.411 246 I N 0.407 120.979 120.570 0.002 0.000 2.127 246 I HA -0.147 4.024 4.170 0.001 0.000 0.241 246 I C -0.131 175.991 176.117 0.008 0.000 1.075 246 I CA 2.334 63.637 61.300 0.004 0.000 1.334 246 I CB -3.194 34.808 38.000 0.004 0.000 1.040 246 I HN 0.357 nan 8.210 nan 0.000 0.405 247 P HA -0.135 nan 4.420 nan 0.000 0.218 247 P C 1.788 179.096 177.300 0.015 0.000 1.149 247 P CA 2.516 65.626 63.100 0.016 0.000 0.817 247 P CB -0.275 31.436 31.700 0.018 0.000 0.785 248 K N 0.442 120.848 120.400 0.011 0.000 2.057 248 K HA -0.052 4.268 4.320 0.001 0.000 0.206 248 K C 2.276 178.882 176.600 0.009 0.000 1.050 248 K CA 1.866 58.160 56.287 0.011 0.000 0.935 248 K CB -1.777 30.729 32.500 0.010 0.000 0.715 248 K HN 0.048 nan 8.250 nan 0.000 0.439 249 V N 1.805 121.723 119.914 0.006 0.000 2.453 249 V HA -0.203 3.918 4.120 0.001 0.000 0.247 249 V C 2.110 178.206 176.094 0.004 0.000 1.048 249 V CA 1.656 63.958 62.300 0.002 0.000 1.049 249 V CB -0.324 31.499 31.823 0.000 0.000 0.672 249 V HN 0.551 nan 8.190 nan 0.000 0.457 250 D N -0.345 120.059 120.400 0.008 0.000 2.106 250 D HA -0.220 4.420 4.640 0.001 0.000 0.191 250 D C 2.251 178.558 176.300 0.012 0.000 0.997 250 D CA 1.870 55.876 54.000 0.011 0.000 0.834 250 D CB -0.405 40.405 40.800 0.017 0.000 0.956 250 D HN 0.505 nan 8.370 nan 0.000 0.448 251 C N 0.542 119.850 119.300 0.014 0.000 2.367 251 C HA -0.255 4.205 4.460 0.001 0.000 0.276 251 C C 3.179 178.175 174.990 0.010 0.000 1.195 251 C CA 1.301 60.328 59.018 0.015 0.000 1.756 251 C CB -1.221 26.530 27.740 0.017 0.000 2.046 251 C HN 0.497 nan 8.230 nan 0.000 0.453 252 C N 0.793 120.097 119.300 0.006 0.000 2.376 252 C HA -0.165 4.296 4.460 0.001 0.000 0.275 252 C C 2.398 177.385 174.990 -0.005 0.000 1.200 252 C CA 1.712 60.729 59.018 -0.002 0.000 1.756 252 C CB -1.608 26.126 27.740 -0.011 0.000 2.050 252 C HN 0.676 nan 8.230 nan 0.000 0.460 253 I N 0.135 120.702 120.570 -0.004 0.000 2.127 253 I HA -0.240 3.931 4.170 0.001 0.000 0.241 253 I C 2.921 179.038 176.117 -0.000 0.000 1.075 253 I CA 1.627 62.925 61.300 -0.004 0.000 1.334 253 I CB -0.639 37.360 38.000 -0.002 0.000 1.040 253 I HN 0.312 nan 8.210 nan 0.000 0.405 254 R N 0.260 120.763 120.500 0.004 0.000 2.091 254 R HA -0.194 4.147 4.340 0.001 0.000 0.238 254 R C 2.507 178.811 176.300 0.006 0.000 1.136 254 R CA 1.959 58.063 56.100 0.006 0.000 0.959 254 R CB -0.245 30.062 30.300 0.011 0.000 0.856 254 R HN 0.274 nan 8.270 nan 0.000 0.437 255 S N 0.277 115.981 115.700 0.006 0.000 2.357 255 S HA -0.032 4.439 4.470 0.001 0.000 0.221 255 S C 2.021 176.623 174.600 0.004 0.000 1.031 255 S CA 0.728 58.932 58.200 0.007 0.000 0.982 255 S CB -0.078 63.128 63.200 0.010 0.000 0.853 255 S HN 0.298 nan 8.310 nan 0.000 0.458 256 L N 1.277 122.500 121.223 -0.000 0.000 2.083 256 L HA -0.067 4.274 4.340 0.001 0.000 0.209 256 L C 2.844 179.714 176.870 -0.000 0.000 1.083 256 L CA 1.207 56.045 54.840 -0.003 0.000 0.752 256 L CB -0.593 41.459 42.059 -0.012 0.000 0.899 256 L HN 0.393 nan 8.230 nan 0.000 0.433 257 A N -0.684 122.136 122.820 -0.000 0.000 1.940 257 A HA -0.251 4.070 4.320 0.001 0.000 0.219 257 A C 2.184 179.769 177.584 0.002 0.000 1.176 257 A CA 1.533 53.570 52.037 0.001 0.000 0.631 257 A CB -0.408 18.592 19.000 0.001 0.000 0.814 257 A HN 0.518 nan 8.150 nan 0.000 0.446 258 Q N -2.091 117.711 119.800 0.003 0.000 2.435 258 Q HA 0.170 4.510 4.340 0.001 0.000 0.207 258 Q C 1.329 177.332 176.000 0.005 0.000 0.956 258 Q CA 0.693 56.498 55.803 0.004 0.000 0.917 258 Q CB 0.153 28.893 28.738 0.004 0.000 0.997 258 Q HN 0.830 nan 8.270 nan 0.000 0.497 259 G N -0.346 108.458 108.800 0.007 0.000 3.110 259 G HA2 -0.171 3.789 3.960 0.001 0.000 0.205 259 G HA3 -0.171 3.789 3.960 0.001 0.000 0.205 259 G C 0.130 175.037 174.900 0.013 0.000 1.019 259 G CA -0.320 44.786 45.100 0.010 0.000 0.826 259 G HN 0.115 nan 8.290 nan 0.000 0.481 260 V N 1.935 121.856 119.914 0.012 0.000 2.720 260 V HA 0.352 4.473 4.120 0.001 0.000 0.307 260 V C 2.148 178.251 176.094 0.015 0.000 1.071 260 V CA 1.767 64.076 62.300 0.015 0.000 1.199 260 V CB 0.690 32.521 31.823 0.013 0.000 0.900 260 V HN 0.801 nan 8.190 nan 0.000 0.494 261 R N 2.965 123.480 120.500 0.025 0.000 2.093 261 R HA 0.592 4.932 4.340 0.001 0.000 0.224 261 R C 0.855 177.165 176.300 0.017 0.000 1.101 261 R CA 1.265 57.383 56.100 0.031 0.000 0.979 261 R CB -0.302 30.031 30.300 0.055 0.000 0.877 261 R HN 1.363 nan 8.270 nan 0.000 0.441 262 A N -1.142 121.686 122.820 0.013 0.000 2.488 262 A HA 0.778 5.099 4.320 0.001 0.000 0.298 262 A C -0.993 176.553 177.584 -0.064 0.000 1.044 262 A CA -0.141 51.867 52.037 -0.048 0.000 0.693 262 A CB 1.467 20.472 19.000 0.009 0.000 1.272 262 A HN 1.307 nan 8.150 nan 0.000 0.402 263 A N 2.221 124.930 122.820 -0.186 0.000 2.343 263 A HA 0.774 5.095 4.320 0.001 0.000 0.316 263 A C -0.856 176.567 177.584 -0.267 0.000 1.104 263 A CA -0.483 51.485 52.037 -0.114 0.000 0.768 263 A CB 0.736 19.703 19.000 -0.056 0.000 1.213 263 A HN 0.846 nan 8.150 nan 0.000 0.456 264 H N 2.530 121.591 119.070 -0.015 0.000 2.505 264 H HA 0.392 4.949 4.556 0.001 0.000 0.338 264 H C -1.010 174.315 175.328 -0.004 0.000 1.057 264 H CA -0.343 55.697 56.048 -0.013 0.000 1.202 264 H CB 1.745 31.491 29.762 -0.027 0.000 1.466 264 H HN 0.523 nan 8.280 nan 0.000 0.499 265 I N 6.017 126.639 120.570 0.087 0.000 2.361 265 I HA 0.193 4.364 4.170 0.001 0.000 0.282 265 I C 0.569 176.722 176.117 0.061 0.000 1.075 265 I CA -0.279 61.056 61.300 0.058 0.000 1.205 265 I CB 0.151 38.167 38.000 0.027 0.000 1.406 265 I HN 0.371 nan 8.210 nan 0.000 0.481 266 I N 0.943 121.551 120.570 0.063 0.000 2.822 266 I HA 0.546 4.717 4.170 0.001 0.000 0.312 266 I C -0.152 175.985 176.117 0.033 0.000 1.011 266 I CA -0.698 60.632 61.300 0.050 0.000 1.105 266 I CB 1.644 39.672 38.000 0.047 0.000 1.291 266 I HN 0.184 nan 8.210 nan 0.000 0.474 267 D N 3.162 123.578 120.400 0.027 0.000 2.470 267 D HA 0.241 4.882 4.640 0.001 0.000 0.226 267 D C 1.276 177.586 176.300 0.016 0.000 1.196 267 D CA 0.019 54.029 54.000 0.017 0.000 0.979 267 D CB 0.741 41.549 40.800 0.014 0.000 1.059 267 D HN 0.785 nan 8.370 nan 0.000 0.515 268 G N 2.889 111.698 108.800 0.015 0.000 2.586 268 G HA2 -0.230 3.731 3.960 0.001 0.000 0.215 268 G HA3 -0.230 3.731 3.960 0.001 0.000 0.215 268 G C 1.492 176.395 174.900 0.005 0.000 1.128 268 G CA 0.060 45.170 45.100 0.017 0.000 0.774 268 G HN 0.419 nan 8.290 nan 0.000 0.543 269 R N -0.265 120.234 120.500 -0.002 0.000 2.235 269 R HA 0.131 4.471 4.340 0.001 0.000 0.213 269 R C 0.974 177.267 176.300 -0.013 0.000 1.059 269 R CA 0.311 56.405 56.100 -0.010 0.000 0.997 269 R CB -0.178 30.116 30.300 -0.011 0.000 0.884 269 R HN 0.588 nan 8.270 nan 0.000 0.462 270 I N -1.077 119.489 120.570 -0.008 0.000 2.412 270 I HA 0.459 4.630 4.170 0.001 0.000 0.296 270 I C -2.609 173.491 176.117 -0.028 0.000 0.987 270 I CA -3.236 58.055 61.300 -0.014 0.000 1.180 270 I CB 1.473 39.471 38.000 -0.003 0.000 1.340 270 I HN -0.367 nan 8.210 nan 0.000 0.455 271 P HA -0.047 nan 4.420 nan 0.000 0.261 271 P C -0.657 176.582 177.300 -0.103 0.000 1.173 271 P CA 0.739 63.736 63.100 -0.171 0.000 0.760 271 P CB -0.023 31.560 31.700 -0.195 0.000 0.783 272 H N 0.952 120.022 119.070 0.000 0.000 2.791 272 H HA -0.205 4.352 4.556 0.002 0.000 0.302 272 H C 1.440 176.768 175.328 0.000 0.000 1.198 272 H CA 0.627 56.671 56.048 -0.007 0.000 1.145 272 H CB -1.794 27.947 29.762 -0.036 0.000 1.385 272 H HN 0.566 nan 8.280 nan 0.000 0.409 273 A N 0.460 123.332 122.820 0.088 0.000 1.948 273 A HA -0.178 4.142 4.320 0.001 0.000 0.220 273 A C 2.604 180.218 177.584 0.050 0.000 1.177 273 A CA 1.707 53.778 52.037 0.057 0.000 0.636 273 A CB -0.345 18.680 19.000 0.042 0.000 0.815 273 A HN 0.431 nan 8.150 nan 0.000 0.449 274 L N -1.009 120.254 121.223 0.067 0.000 1.961 274 L HA -0.228 4.113 4.340 0.001 0.000 0.210 274 L C 3.165 180.057 176.870 0.036 0.000 1.072 274 L CA 1.583 56.446 54.840 0.039 0.000 0.749 274 L CB -0.858 41.242 42.059 0.069 0.000 0.889 274 L HN 0.470 nan 8.230 nan 0.000 0.432 275 L N -0.609 120.675 121.223 0.102 0.000 2.265 275 L HA -0.098 4.243 4.340 0.001 0.000 0.215 275 L C 2.778 179.721 176.870 0.123 0.000 1.117 275 L CA 2.281 57.237 54.840 0.193 0.000 0.782 275 L CB -2.253 39.843 42.059 0.061 0.000 0.914 275 L HN 0.354 nan 8.230 nan 0.000 0.441 276 L N -1.020 120.231 121.223 0.046 0.000 2.109 276 L HA -0.037 4.304 4.340 0.001 0.000 0.207 276 L C 2.596 179.453 176.870 -0.022 0.000 1.086 276 L CA 2.731 57.578 54.840 0.011 0.000 0.760 276 L CB -1.198 40.874 42.059 0.023 0.000 0.910 276 L HN 0.664 nan 8.230 nan 0.000 0.437 277 E N -0.081 120.091 120.200 -0.046 0.000 2.046 277 E HA -0.135 4.215 4.350 0.001 0.000 0.190 277 E C 2.000 178.503 176.600 -0.162 0.000 0.982 277 E CA 1.584 57.924 56.400 -0.100 0.000 0.800 277 E CB -0.151 29.453 29.700 -0.161 0.000 0.756 277 E HN 0.629 nan 8.360 nan 0.000 0.449 278 I N -0.409 120.013 120.570 -0.246 0.000 2.233 278 I HA -0.138 4.033 4.170 0.001 0.000 0.243 278 I C 1.442 177.306 176.117 -0.422 0.000 1.093 278 I CA 1.258 62.292 61.300 -0.444 0.000 1.380 278 I CB -0.843 36.690 38.000 -0.779 0.000 1.067 278 I HN 0.086 nan 8.210 nan 0.000 0.413 279 F N 0.604 120.475 119.950 -0.132 0.000 2.678 279 F HA 0.180 4.707 4.527 -0.000 0.000 0.305 279 F C 0.571 175.784 175.800 -0.978 0.000 1.090 279 F CA -0.007 57.680 58.000 -0.521 0.000 1.272 279 F CB 0.155 38.984 39.000 -0.286 0.000 1.060 279 F HN -0.134 nan 8.300 nan 0.000 0.576 280 T N -0.844 113.505 114.554 -0.341 0.000 2.893 280 T HA 0.178 4.529 4.350 0.001 0.000 0.291 280 T C 0.200 174.884 174.700 -0.028 0.000 1.028 280 T CA -0.688 61.286 62.100 -0.211 0.000 0.995 280 T CB 2.088 70.904 68.868 -0.086 0.000 1.051 280 T HN -0.076 nan 8.240 nan 0.000 0.470 281 D N 1.024 121.463 120.400 0.065 0.000 2.363 281 D HA 0.122 4.763 4.640 0.001 0.000 0.220 281 D C 1.028 177.371 176.300 0.072 0.000 0.994 281 D CA 0.150 54.219 54.000 0.115 0.000 0.890 281 D CB 0.035 40.920 40.800 0.142 0.000 0.906 281 D HN 0.656 nan 8.370 nan 0.000 0.530 282 A N 1.119 123.966 122.820 0.043 0.000 2.488 282 A HA 0.451 4.772 4.320 0.001 0.000 0.249 282 A C 0.965 178.572 177.584 0.038 0.000 1.083 282 A CA 0.026 52.084 52.037 0.035 0.000 0.768 282 A CB 0.373 19.387 19.000 0.022 0.000 1.017 282 A HN 0.118 nan 8.150 nan 0.000 0.496 283 G N 1.645 110.468 108.800 0.039 0.000 2.360 283 G HA2 0.445 4.406 3.960 0.001 0.000 0.279 283 G HA3 0.445 4.406 3.960 0.001 0.000 0.279 283 G C 0.522 175.442 174.900 0.034 0.000 1.189 283 G CA 0.070 45.195 45.100 0.041 0.000 0.941 283 G HN 1.006 nan 8.290 nan 0.000 0.445 284 I N 0.352 120.945 120.570 0.039 0.000 4.327 284 I HA 0.438 4.609 4.170 0.001 0.000 0.331 284 I C 0.535 176.676 176.117 0.039 0.000 1.348 284 I CA -0.220 61.100 61.300 0.033 0.000 1.152 284 I CB -0.095 37.922 38.000 0.027 0.000 1.151 284 I HN 0.558 nan 8.210 nan 0.000 0.410 285 G N 0.715 109.545 108.800 0.051 0.000 2.441 285 G HA2 0.408 4.369 3.960 0.001 0.000 0.294 285 G HA3 0.408 4.369 3.960 0.001 0.000 0.294 285 G C -1.491 173.445 174.900 0.060 0.000 1.393 285 G CA -0.426 44.707 45.100 0.054 0.000 0.796 285 G HN -0.007 nan 8.290 nan 0.000 0.494 286 T N 1.328 115.907 114.554 0.040 0.000 2.817 286 T HA 0.484 4.835 4.350 0.001 0.000 0.293 286 T C 0.388 175.080 174.700 -0.013 0.000 0.964 286 T CA -0.049 62.061 62.100 0.017 0.000 1.085 286 T CB 1.146 70.016 68.868 0.002 0.000 0.921 286 T HN 0.560 nan 8.240 nan 0.000 0.502 287 M N 4.956 124.526 119.600 -0.050 0.000 2.144 287 M HA 0.483 4.963 4.480 0.001 0.000 0.356 287 M C -1.386 174.811 176.300 -0.171 0.000 1.217 287 M CA -0.538 54.626 55.300 -0.226 0.000 1.087 287 M CB 0.145 32.607 32.600 -0.229 0.000 1.609 287 M HN 0.538 nan 8.290 nan 0.000 0.467 288 I N 6.590 127.040 120.570 -0.200 0.000 2.339 288 I HA 0.382 4.553 4.170 0.001 0.000 0.290 288 I C -0.043 176.005 176.117 -0.116 0.000 0.994 288 I CA -0.966 60.265 61.300 -0.115 0.000 1.191 288 I CB 1.313 39.268 38.000 -0.076 0.000 1.343 288 I HN 0.525 nan 8.210 nan 0.000 0.458 289 V N 2.330 122.201 119.914 -0.072 0.000 3.211 289 V HA 0.699 4.820 4.120 0.001 0.000 0.319 289 V C 1.012 177.090 176.094 -0.028 0.000 1.096 289 V CA -0.236 62.035 62.300 -0.048 0.000 1.029 289 V CB 1.247 33.053 31.823 -0.027 0.000 1.137 289 V HN 0.811 nan 8.190 nan 0.000 0.453 290 G N -0.103 108.687 108.800 -0.015 0.000 2.492 290 G HA2 0.049 4.010 3.960 0.001 0.000 0.214 290 G HA3 0.049 4.010 3.960 0.001 0.000 0.214 290 G C 0.864 175.761 174.900 -0.004 0.000 1.147 290 G CA 0.622 45.717 45.100 -0.007 0.000 0.809 290 G HN 0.748 nan 8.290 nan 0.000 0.533 291 S N 0.000 115.699 115.700 -0.001 0.000 2.498 291 S HA 0.000 4.471 4.470 0.001 0.000 0.327 291 S CA 0.000 58.201 58.200 0.002 0.000 1.107 291 S CB 0.000 63.203 63.200 0.006 0.000 0.593 291 S HN 0.000 nan 8.310 nan 0.000 0.517