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 1n2e_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QFGXXXXXXA YPRTPDDDLA QLRAEGVEIA DATA SEQUENCE FTPTTAAMYP DGLRTTVQPG PLAAELEGGP RPTHFAGVLT VVLKLLQIVR DATA SEQUENCE PDRVFFGEKD YQQLVLIRQL VADFNLDVAV VGVPTVREAD GLAMSSRNRY DATA SEQUENCE LDPAQRAAAV ALSAALTAAA HAATAGAQAA LDAARAVLDA APGVAVDYLE DATA SEQUENCE LRDIGLGPMP LNGSGRLLVA ARLGTTRLLD NIAIEIG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.015 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 I N 2.684 123.242 120.570 -0.020 0.000 2.648 3 I HA 0.215 4.385 4.170 0.000 0.000 0.284 3 I C -1.655 174.456 176.117 -0.010 0.000 1.153 3 I CA -1.164 60.116 61.300 -0.033 0.000 1.426 3 I CB 0.590 38.565 38.000 -0.042 0.000 1.381 3 I HN 0.470 nan 8.210 nan 0.000 0.571 4 P HA 0.091 nan 4.420 nan 0.000 0.270 4 P C -0.627 176.722 177.300 0.082 0.000 1.223 4 P CA -0.377 62.754 63.100 0.051 0.000 0.785 4 P CB 0.478 32.220 31.700 0.071 0.000 0.923 5 A N 1.865 124.738 122.820 0.088 0.000 2.477 5 A HA 0.343 4.664 4.320 0.000 0.000 0.246 5 A C -0.657 176.938 177.584 0.018 0.000 1.078 5 A CA 0.287 52.315 52.037 -0.016 0.000 0.770 5 A CB -0.771 18.165 19.000 -0.106 0.000 1.011 5 A HN 0.495 nan 8.150 nan 0.000 0.494 6 F N 3.850 123.658 119.950 -0.236 0.000 2.539 6 F HA 0.407 4.934 4.527 0.000 0.000 0.328 6 F C -0.680 174.974 175.800 -0.244 0.000 1.148 6 F CA -0.666 57.246 58.000 -0.146 0.000 0.940 6 F CB 1.324 40.316 39.000 -0.014 0.000 1.194 6 F HN 0.627 nan 8.300 nan 0.000 0.438 7 H N 6.478 125.137 119.070 -0.685 0.000 2.641 7 H HA 0.319 4.875 4.556 0.000 0.000 0.295 7 H C -2.492 172.356 175.328 -0.800 0.000 1.070 7 H CA -2.116 53.608 56.048 -0.541 0.000 1.257 7 H CB 0.948 30.537 29.762 -0.289 0.000 1.393 7 H HN 0.355 nan 8.280 nan 0.000 0.464 8 P HA -0.001 nan 4.420 nan 0.000 0.267 8 P C 1.135 178.353 177.300 -0.136 0.000 1.200 8 P CA 0.966 63.902 63.100 -0.273 0.000 0.772 8 P CB 0.639 32.331 31.700 -0.013 0.000 0.855 9 G N 0.759 109.525 108.800 -0.056 0.000 2.189 9 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 9 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 9 G C 0.063 174.937 174.900 -0.043 0.000 0.975 9 G CA 0.120 45.205 45.100 -0.026 0.000 0.644 9 G HN 0.574 nan 8.290 nan 0.000 0.537 10 E N -1.050 119.100 120.200 -0.083 0.000 2.249 10 E HA 0.634 4.985 4.350 0.000 0.000 0.263 10 E C -0.665 175.909 176.600 -0.044 0.000 0.950 10 E CA -1.219 55.142 56.400 -0.066 0.000 0.827 10 E CB 1.786 31.439 29.700 -0.077 0.000 1.220 10 E HN 0.130 nan 8.360 nan 0.000 0.411 11 L N 2.609 123.817 121.223 -0.024 0.000 2.283 11 L HA 0.211 4.551 4.340 0.000 0.000 0.287 11 L C -0.884 175.971 176.870 -0.026 0.000 1.073 11 L CA -0.011 54.829 54.840 -0.000 0.000 0.822 11 L CB -0.029 42.029 42.059 -0.002 0.000 1.186 11 L HN 0.344 nan 8.230 nan 0.000 0.436 12 N N 4.905 123.601 118.700 -0.007 0.000 2.426 12 N HA 0.278 5.018 4.740 0.000 0.000 0.257 12 N C -1.108 174.233 175.510 -0.282 0.000 1.002 12 N CA -0.395 52.571 53.050 -0.139 0.000 0.942 12 N CB 2.006 40.511 38.487 0.030 0.000 1.112 12 N HN 0.335 nan 8.380 nan 0.000 0.499 13 V N 3.716 123.397 119.914 -0.388 0.000 2.394 13 V HA 0.377 4.497 4.120 0.000 0.000 0.282 13 V C -0.830 174.990 176.094 -0.457 0.000 1.031 13 V CA -0.505 61.632 62.300 -0.272 0.000 0.881 13 V CB 0.116 31.876 31.823 -0.104 0.000 0.982 13 V HN 0.483 nan 8.190 nan 0.000 0.451 14 Y N 1.902 122.294 120.300 0.154 0.000 2.391 14 Y HA 0.412 4.962 4.550 0.000 0.000 0.341 14 Y C 1.040 177.091 175.900 0.252 0.000 0.965 14 Y CA -0.568 57.635 58.100 0.172 0.000 1.067 14 Y CB 2.450 41.001 38.460 0.152 0.000 1.199 14 Y HN 0.510 nan 8.280 nan 0.000 0.450 15 S N 1.086 116.976 115.700 0.317 0.000 2.497 15 S HA 0.266 4.736 4.470 0.000 0.000 0.221 15 S C 0.689 175.457 174.600 0.280 0.000 1.037 15 S CA 0.060 58.391 58.200 0.218 0.000 0.920 15 S CB 0.308 63.569 63.200 0.101 0.000 0.800 15 S HN 0.673 nan 8.310 nan 0.000 0.505 16 A N 2.502 125.486 122.820 0.273 0.000 2.366 16 A HA 0.524 4.844 4.320 0.000 0.000 0.272 16 A C -1.734 175.977 177.584 0.212 0.000 1.135 16 A CA -1.404 50.753 52.037 0.201 0.000 0.804 16 A CB 0.274 19.341 19.000 0.112 0.000 1.064 16 A HN 0.061 nan 8.150 nan 0.000 0.499 17 P HA -0.148 nan 4.420 nan 0.000 0.215 17 P C 1.747 178.947 177.300 -0.166 0.000 1.153 17 P CA 2.013 65.105 63.100 -0.015 0.000 0.853 17 P CB 0.198 31.922 31.700 0.041 0.000 0.788 18 G N -0.514 108.235 108.800 -0.085 0.000 2.432 18 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 18 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 18 G C 1.229 176.041 174.900 -0.146 0.000 1.135 18 G CA 0.866 45.901 45.100 -0.108 0.000 0.767 18 G HN 0.182 nan 8.290 nan 0.000 0.550 19 D N -0.149 120.177 120.400 -0.123 0.000 2.097 19 D HA -0.085 4.555 4.640 0.000 0.000 0.197 19 D C 2.583 178.631 176.300 -0.420 0.000 0.984 19 D CA 0.757 54.648 54.000 -0.181 0.000 0.826 19 D CB -0.584 40.205 40.800 -0.018 0.000 0.973 19 D HN 0.123 nan 8.370 nan 0.000 0.460 20 V N 0.580 120.219 119.914 -0.457 0.000 2.515 20 V HA -0.137 3.983 4.120 0.000 0.000 0.250 20 V C 2.106 177.912 176.094 -0.480 0.000 1.058 20 V CA 1.842 63.778 62.300 -0.607 0.000 1.064 20 V CB -0.366 31.052 31.823 -0.674 0.000 0.675 20 V HN 0.174 nan 8.190 nan 0.000 0.461 21 A N -0.319 122.262 122.820 -0.397 0.000 1.877 21 A HA -0.221 4.099 4.320 0.000 0.000 0.216 21 A C 1.970 179.406 177.584 -0.247 0.000 1.186 21 A CA 2.000 53.862 52.037 -0.292 0.000 0.620 21 A CB -0.697 18.166 19.000 -0.229 0.000 0.822 21 A HN 0.595 nan 8.150 nan 0.000 0.443 22 D N -0.272 119.985 120.400 -0.238 0.000 2.117 22 D HA -0.095 4.545 4.640 0.000 0.000 0.197 22 D C 2.111 178.272 176.300 -0.231 0.000 0.987 22 D CA 1.462 55.344 54.000 -0.197 0.000 0.829 22 D CB -0.498 40.207 40.800 -0.159 0.000 0.961 22 D HN 0.209 nan 8.370 nan 0.000 0.460 23 V N 0.758 120.476 119.914 -0.326 0.000 2.343 23 V HA -0.217 3.903 4.120 0.000 0.000 0.247 23 V C 2.616 178.500 176.094 -0.350 0.000 1.051 23 V CA 1.840 63.923 62.300 -0.361 0.000 1.036 23 V CB -0.589 30.915 31.823 -0.532 0.000 0.654 23 V HN 0.196 nan 8.190 nan 0.000 0.451 24 S N -0.328 115.174 115.700 -0.329 0.000 2.370 24 S HA -0.284 4.186 4.470 0.000 0.000 0.226 24 S C 2.233 176.708 174.600 -0.208 0.000 1.033 24 S CA 2.121 60.162 58.200 -0.265 0.000 1.011 24 S CB -0.331 62.731 63.200 -0.230 0.000 0.852 24 S HN 0.558 nan 8.310 nan 0.000 0.457 25 R N 0.386 120.775 120.500 -0.186 0.000 2.073 25 R HA -0.031 4.309 4.340 0.000 0.000 0.234 25 R C 2.451 178.672 176.300 -0.132 0.000 1.134 25 R CA 1.423 57.440 56.100 -0.139 0.000 0.952 25 R CB -0.740 29.485 30.300 -0.124 0.000 0.850 25 R HN 0.469 nan 8.270 nan 0.000 0.433 26 A N 1.059 123.789 122.820 -0.150 0.000 1.877 26 A HA -0.144 4.177 4.320 0.000 0.000 0.216 26 A C 2.214 179.712 177.584 -0.142 0.000 1.186 26 A CA 1.293 53.253 52.037 -0.129 0.000 0.620 26 A CB -0.597 18.326 19.000 -0.128 0.000 0.822 26 A HN 0.360 nan 8.150 nan 0.000 0.443 27 L N -1.363 119.731 121.223 -0.214 0.000 2.083 27 L HA -0.161 4.179 4.340 0.000 0.000 0.209 27 L C 2.783 179.570 176.870 -0.139 0.000 1.083 27 L CA 1.700 56.406 54.840 -0.224 0.000 0.752 27 L CB -0.390 41.446 42.059 -0.373 0.000 0.899 27 L HN 0.447 nan 8.230 nan 0.000 0.433 28 R N 0.439 120.863 120.500 -0.125 0.000 2.120 28 R HA -0.136 4.204 4.340 0.000 0.000 0.234 28 R C 2.186 178.448 176.300 -0.063 0.000 1.123 28 R CA 1.142 57.192 56.100 -0.083 0.000 0.975 28 R CB -0.139 30.115 30.300 -0.077 0.000 0.866 28 R HN 0.309 nan 8.270 nan 0.000 0.446 29 L N 0.074 121.257 121.223 -0.067 0.000 2.291 29 L HA -0.064 4.276 4.340 0.000 0.000 0.214 29 L C 2.032 178.879 176.870 -0.038 0.000 1.120 29 L CA 1.503 56.314 54.840 -0.049 0.000 0.799 29 L CB -0.374 41.656 42.059 -0.050 0.000 0.925 29 L HN 0.416 nan 8.230 nan 0.000 0.446 30 T N -3.858 110.670 114.554 -0.043 0.000 3.129 30 T HA 0.211 4.562 4.350 0.000 0.000 0.251 30 T C 1.269 175.960 174.700 -0.015 0.000 1.117 30 T CA 0.502 62.587 62.100 -0.025 0.000 1.034 30 T CB 0.481 69.337 68.868 -0.021 0.000 0.968 30 T HN 0.437 nan 8.240 nan 0.000 0.526 31 G N 1.184 109.971 108.800 -0.021 0.000 2.141 31 G HA2 -0.126 3.835 3.960 0.000 0.000 0.164 31 G HA3 -0.126 3.835 3.960 0.000 0.000 0.164 31 G C -0.108 174.786 174.900 -0.010 0.000 1.009 31 G CA -0.694 44.399 45.100 -0.011 0.000 0.677 31 G HN 0.561 nan 8.290 nan 0.000 0.508 32 R N -0.339 120.146 120.500 -0.025 0.000 2.787 32 R HA 0.668 5.009 4.340 0.000 0.000 0.271 32 R C -0.345 175.941 176.300 -0.023 0.000 0.993 32 R CA -0.904 55.183 56.100 -0.022 0.000 0.993 32 R CB 1.133 31.406 30.300 -0.044 0.000 1.155 32 R HN 0.090 nan 8.270 nan 0.000 0.486 33 R N 1.278 121.774 120.500 -0.007 0.000 2.310 33 R HA 0.309 4.649 4.340 0.000 0.000 0.324 33 R C -0.588 175.716 176.300 0.007 0.000 0.955 33 R CA -0.813 55.289 56.100 0.004 0.000 0.830 33 R CB 1.544 31.858 30.300 0.023 0.000 1.154 33 R HN 0.287 nan 8.270 nan 0.000 0.458 34 V N 5.309 125.220 119.914 -0.005 0.000 2.455 34 V HA 0.222 4.342 4.120 0.000 0.000 0.273 34 V C 0.536 176.659 176.094 0.048 0.000 1.045 34 V CA 0.027 62.324 62.300 -0.005 0.000 0.976 34 V CB 0.923 32.721 31.823 -0.043 0.000 0.993 34 V HN 0.508 nan 8.190 nan 0.000 0.475 35 M N 6.212 125.854 119.600 0.070 0.000 2.227 35 M HA 0.502 4.982 4.480 0.000 0.000 0.335 35 M C -0.882 175.494 176.300 0.126 0.000 1.053 35 M CA -0.838 54.562 55.300 0.167 0.000 0.973 35 M CB 1.419 34.092 32.600 0.120 0.000 1.623 35 M HN 0.495 nan 8.290 nan 0.000 0.434 36 L N 4.389 125.721 121.223 0.182 0.000 2.322 36 L HA 0.683 5.024 4.340 0.000 0.000 0.281 36 L C -1.150 175.792 176.870 0.120 0.000 1.014 36 L CA -0.401 54.506 54.840 0.112 0.000 0.815 36 L CB 1.603 43.706 42.059 0.074 0.000 1.247 36 L HN 0.472 nan 8.230 nan 0.000 0.421 37 V N 6.886 126.828 119.914 0.048 0.000 2.305 37 V HA 0.414 4.534 4.120 0.000 0.000 0.275 37 V C -2.284 173.807 176.094 -0.004 0.000 1.020 37 V CA -1.315 60.980 62.300 -0.008 0.000 0.811 37 V CB 1.254 33.064 31.823 -0.021 0.000 1.031 37 V HN 0.713 nan 8.190 nan 0.000 0.439 38 P HA 0.365 nan 4.420 nan 0.000 0.276 38 P C -0.090 177.283 177.300 0.121 0.000 1.243 38 P CA 0.284 63.417 63.100 0.056 0.000 0.768 38 P CB 0.914 32.669 31.700 0.091 0.000 0.856 39 T N -0.231 114.418 114.554 0.159 0.000 2.838 39 T HA 0.575 4.925 4.350 0.000 0.000 0.292 39 T C 0.181 174.983 174.700 0.170 0.000 1.113 39 T CA -0.804 61.411 62.100 0.191 0.000 1.008 39 T CB 1.138 70.098 68.868 0.154 0.000 1.259 39 T HN 0.146 nan 8.240 nan 0.000 0.520 40 M N 1.228 120.938 119.600 0.183 0.000 2.692 40 M HA 0.397 4.877 4.480 0.000 0.000 0.372 40 M C 1.022 177.444 176.300 0.203 0.000 1.192 40 M CA -0.039 55.347 55.300 0.144 0.000 0.928 40 M CB 0.174 32.817 32.600 0.072 0.000 1.366 40 M HN 1.268 nan 8.290 nan 0.000 0.517 41 G N 1.377 110.228 108.800 0.084 0.000 2.693 41 G HA2 -0.042 3.918 3.960 0.000 0.000 0.226 41 G HA3 -0.042 3.918 3.960 0.000 0.000 0.226 41 G C 0.174 175.035 174.900 -0.065 0.000 1.354 41 G CA -0.187 44.914 45.100 0.002 0.000 0.873 41 G HN 1.168 nan 8.290 nan 0.000 0.562 42 A N -1.954 120.819 122.820 -0.078 0.000 2.578 42 A HA -0.015 4.305 4.320 0.000 0.000 0.298 42 A C 0.732 178.179 177.584 -0.229 0.000 1.472 42 A CA 1.691 53.672 52.037 -0.093 0.000 0.734 42 A CB -2.061 16.904 19.000 -0.057 0.000 1.091 42 A HN 1.896 nan 8.150 nan 0.000 0.426 43 L N 1.066 122.080 121.223 -0.348 0.000 2.453 43 L HA 0.566 4.907 4.340 0.000 0.000 0.272 43 L C 0.891 177.686 176.870 -0.126 0.000 1.182 43 L CA 0.155 54.654 54.840 -0.568 0.000 0.858 43 L CB 0.312 42.149 42.059 -0.369 0.000 1.120 43 L HN 0.846 nan 8.230 nan 0.000 0.474 44 H N -0.693 118.519 119.070 0.236 0.000 2.960 44 H HA 0.363 4.919 4.556 0.000 0.000 0.303 44 H C 0.199 175.646 175.328 0.197 0.000 1.412 44 H CA -0.972 55.191 56.048 0.193 0.000 1.227 44 H CB 0.465 30.322 29.762 0.159 0.000 1.912 44 H HN 0.309 nan 8.280 nan 0.000 0.583 45 E N 0.392 120.820 120.200 0.381 0.000 2.219 45 E HA -0.126 4.224 4.350 0.000 0.000 0.198 45 E C 2.050 178.804 176.600 0.255 0.000 0.998 45 E CA 1.413 57.954 56.400 0.235 0.000 0.818 45 E CB -0.742 29.040 29.700 0.137 0.000 0.741 45 E HN 0.853 nan 8.360 nan 0.000 0.477 46 G N 0.416 109.500 108.800 0.474 0.000 2.421 46 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 46 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 46 G C 1.202 176.122 174.900 0.033 0.000 1.171 46 G CA 1.012 46.251 45.100 0.231 0.000 0.775 46 G HN 0.360 nan 8.290 nan 0.000 0.543 47 H N 0.255 119.291 119.070 -0.057 0.000 2.421 47 H HA 0.106 4.662 4.556 0.000 0.000 0.298 47 H C 2.548 177.859 175.328 -0.028 0.000 1.087 47 H CA 0.914 56.913 56.048 -0.081 0.000 1.330 47 H CB -0.175 29.490 29.762 -0.161 0.000 1.388 47 H HN 0.244 nan 8.280 nan 0.000 0.526 48 L N -0.100 121.200 121.223 0.127 0.000 2.201 48 L HA -0.111 4.229 4.340 0.000 0.000 0.212 48 L C 2.631 179.523 176.870 0.037 0.000 1.105 48 L CA 0.745 55.624 54.840 0.067 0.000 0.775 48 L CB -0.514 41.585 42.059 0.066 0.000 0.913 48 L HN 0.363 nan 8.230 nan 0.000 0.440 49 A N 0.037 122.889 122.820 0.052 0.000 1.930 49 A HA -0.154 4.167 4.320 0.000 0.000 0.217 49 A C 2.143 179.735 177.584 0.014 0.000 1.175 49 A CA 1.259 53.319 52.037 0.039 0.000 0.627 49 A CB -0.397 18.640 19.000 0.060 0.000 0.815 49 A HN 0.238 nan 8.150 nan 0.000 0.443 50 L N -0.537 120.696 121.223 0.017 0.000 2.017 50 L HA -0.120 4.220 4.340 0.000 0.000 0.208 50 L C 2.615 179.381 176.870 -0.173 0.000 1.073 50 L CA 1.412 56.242 54.840 -0.016 0.000 0.745 50 L CB -0.902 41.172 42.059 0.025 0.000 0.894 50 L HN 0.199 nan 8.230 nan 0.000 0.432 51 V N -0.527 119.322 119.914 -0.110 0.000 2.332 51 V HA -0.312 3.808 4.120 0.000 0.000 0.248 51 V C 2.654 178.645 176.094 -0.171 0.000 1.055 51 V CA 1.745 63.958 62.300 -0.146 0.000 1.038 51 V CB -0.541 31.248 31.823 -0.057 0.000 0.651 51 V HN 0.416 nan 8.190 nan 0.000 0.450 52 R N -0.056 120.383 120.500 -0.103 0.000 2.115 52 R HA -0.063 4.277 4.340 0.000 0.000 0.230 52 R C 2.396 178.626 176.300 -0.115 0.000 1.111 52 R CA 1.307 57.358 56.100 -0.081 0.000 0.976 52 R CB -0.541 29.741 30.300 -0.029 0.000 0.870 52 R HN 0.544 nan 8.270 nan 0.000 0.445 53 A N 1.207 123.935 122.820 -0.153 0.000 1.902 53 A HA -0.094 4.226 4.320 0.000 0.000 0.217 53 A C 2.348 179.720 177.584 -0.354 0.000 1.181 53 A CA 1.644 53.600 52.037 -0.135 0.000 0.623 53 A CB -0.612 18.395 19.000 0.011 0.000 0.818 53 A HN 0.381 nan 8.150 nan 0.000 0.443 54 A N -0.297 122.031 122.820 -0.820 0.000 1.898 54 A HA -0.130 4.191 4.320 0.000 0.000 0.216 54 A C 2.115 179.524 177.584 -0.292 0.000 1.181 54 A CA 1.936 53.439 52.037 -0.890 0.000 0.620 54 A CB -0.419 17.998 19.000 -0.972 0.000 0.819 54 A HN 0.534 nan 8.150 nan 0.000 0.442 55 K N 0.283 120.559 120.400 -0.207 0.000 2.148 55 K HA -0.177 4.144 4.320 0.000 0.000 0.204 55 K C 2.108 178.681 176.600 -0.046 0.000 1.050 55 K CA 1.444 57.676 56.287 -0.092 0.000 0.942 55 K CB -0.148 32.312 32.500 -0.066 0.000 0.724 55 K HN 0.602 nan 8.250 nan 0.000 0.446 56 R N -0.057 120.417 120.500 -0.043 0.000 2.280 56 R HA 0.040 4.380 4.340 0.000 0.000 0.207 56 R C -0.014 176.297 176.300 0.019 0.000 1.043 56 R CA 0.264 56.361 56.100 -0.004 0.000 1.006 56 R CB -0.275 30.029 30.300 0.006 0.000 0.885 56 R HN -0.125 nan 8.270 nan 0.000 0.467 57 V N 3.635 123.566 119.914 0.028 0.000 2.529 57 V HA 0.124 4.244 4.120 0.000 0.000 0.292 57 V C -1.987 174.129 176.094 0.037 0.000 1.028 57 V CA -1.569 60.763 62.300 0.055 0.000 1.074 57 V CB 0.876 32.756 31.823 0.095 0.000 0.958 57 V HN 0.178 nan 8.190 nan 0.000 0.481 58 P HA 0.190 nan 4.420 nan 0.000 0.264 58 P C 0.919 178.235 177.300 0.026 0.000 1.193 58 P CA 1.344 64.460 63.100 0.027 0.000 0.763 58 P CB 0.540 32.255 31.700 0.025 0.000 0.810 59 G N 2.050 110.864 108.800 0.023 0.000 2.179 59 G HA2 -0.259 3.702 3.960 0.000 0.000 0.260 59 G HA3 -0.259 3.702 3.960 0.000 0.000 0.260 59 G C 0.358 175.271 174.900 0.022 0.000 0.977 59 G CA 0.244 45.358 45.100 0.022 0.000 0.641 59 G HN 0.786 nan 8.290 nan 0.000 0.533 60 S N -1.053 114.662 115.700 0.024 0.000 2.560 60 S HA 0.510 4.980 4.470 0.000 0.000 0.284 60 S C 0.212 174.826 174.600 0.023 0.000 1.327 60 S CA 0.157 58.370 58.200 0.022 0.000 1.055 60 S CB 2.308 65.515 63.200 0.012 0.000 0.868 60 S HN 1.698 nan 8.310 nan 0.000 0.506 61 V N 3.968 123.891 119.914 0.015 0.000 2.483 61 V HA 0.550 4.670 4.120 0.000 0.000 0.297 61 V C -0.776 175.329 176.094 0.018 0.000 1.027 61 V CA -0.733 61.583 62.300 0.025 0.000 0.855 61 V CB 1.709 33.518 31.823 -0.023 0.000 0.995 61 V HN 0.916 nan 8.190 nan 0.000 0.424 62 V N 7.369 127.302 119.914 0.031 0.000 2.407 62 V HA 0.460 4.580 4.120 0.000 0.000 0.278 62 V C -0.042 176.080 176.094 0.046 0.000 1.037 62 V CA -0.419 61.888 62.300 0.011 0.000 0.900 62 V CB 1.586 33.394 31.823 -0.026 0.000 0.983 62 V HN 0.655 nan 8.190 nan 0.000 0.459 63 V N 6.006 125.947 119.914 0.045 0.000 2.357 63 V HA 0.394 4.514 4.120 0.000 0.000 0.284 63 V C -0.128 176.018 176.094 0.087 0.000 1.018 63 V CA -0.509 61.839 62.300 0.080 0.000 0.841 63 V CB 1.809 33.666 31.823 0.057 0.000 0.991 63 V HN 0.612 nan 8.190 nan 0.000 0.437 64 V N 4.958 124.937 119.914 0.108 0.000 2.347 64 V HA 0.423 4.544 4.120 0.000 0.000 0.280 64 V C 0.407 176.590 176.094 0.149 0.000 1.021 64 V CA -0.385 61.973 62.300 0.097 0.000 0.847 64 V CB 1.950 33.809 31.823 0.061 0.000 0.990 64 V HN 0.985 nan 8.190 nan 0.000 0.444 65 S N 5.998 121.797 115.700 0.165 0.000 2.554 65 S HA 0.759 5.229 4.470 0.000 0.000 0.278 65 S C -0.608 174.063 174.600 0.118 0.000 1.242 65 S CA -0.606 57.707 58.200 0.189 0.000 1.051 65 S CB 1.246 64.601 63.200 0.259 0.000 0.986 65 S HN 0.512 nan 8.310 nan 0.000 0.502 66 I N 3.274 123.886 120.570 0.070 0.000 2.448 66 I HA 0.483 4.653 4.170 0.000 0.000 0.281 66 I C -1.371 174.816 176.117 0.118 0.000 1.027 66 I CA -0.417 60.929 61.300 0.075 0.000 1.111 66 I CB 1.186 39.210 38.000 0.040 0.000 1.236 66 I HN 0.724 nan 8.210 nan 0.000 0.452 67 F N 7.073 126.998 119.950 -0.041 0.000 2.787 67 F HA 0.405 4.932 4.527 0.000 0.000 0.340 67 F C -1.162 174.627 175.800 -0.018 0.000 1.232 67 F CA -0.700 57.262 58.000 -0.064 0.000 1.051 67 F CB 1.248 40.182 39.000 -0.109 0.000 1.330 67 F HN -0.020 nan 8.300 nan 0.000 0.522 68 V N 5.342 124.867 119.914 -0.648 0.000 2.387 68 V HA 0.109 4.229 4.120 0.000 0.000 0.260 68 V C 0.124 175.570 176.094 -1.079 0.000 1.054 68 V CA -0.349 61.557 62.300 -0.657 0.000 0.967 68 V CB 0.343 31.862 31.823 -0.506 0.000 1.036 68 V HN 0.663 nan 8.190 nan 0.000 0.481 69 N N 7.778 126.072 118.700 -0.676 0.000 2.402 69 N HA 0.241 4.982 4.740 0.000 0.000 0.252 69 N C -1.584 173.865 175.510 -0.101 0.000 1.118 69 N CA -1.884 50.955 53.050 -0.352 0.000 0.945 69 N CB 1.527 40.104 38.487 0.150 0.000 1.147 69 N HN 0.226 nan 8.380 nan 0.000 0.495 70 P HA -0.137 nan 4.420 nan 0.000 0.219 70 P C 1.406 178.704 177.300 -0.004 0.000 1.146 70 P CA 1.021 64.004 63.100 -0.196 0.000 0.808 70 P CB 0.139 31.717 31.700 -0.204 0.000 0.779 71 M N -0.114 119.487 119.600 0.001 0.000 2.374 71 M HA -0.177 4.303 4.480 0.000 0.000 0.264 71 M C 1.671 178.019 176.300 0.080 0.000 1.067 71 M CA 1.581 56.881 55.300 -0.000 0.000 1.103 71 M CB -0.268 32.319 32.600 -0.021 0.000 1.402 71 M HN -0.018 nan 8.290 nan 0.000 0.444 72 Q N -0.972 118.923 119.800 0.159 0.000 2.280 72 Q HA 0.114 4.454 4.340 0.000 0.000 0.201 72 Q C -0.518 175.572 176.000 0.150 0.000 0.890 72 Q CA -0.159 55.693 55.803 0.082 0.000 0.947 72 Q CB 0.061 28.764 28.738 -0.058 0.000 1.081 72 Q HN 0.255 nan 8.270 nan 0.000 0.502 73 F N 1.199 121.147 119.950 -0.004 0.000 2.403 73 F HA 0.572 5.100 4.527 0.000 0.000 0.326 73 F C 1.335 177.131 175.800 -0.007 0.000 1.081 73 F CA -0.511 57.486 58.000 -0.004 0.000 1.041 73 F CB 0.768 39.744 39.000 -0.040 0.000 1.234 73 F HN 0.024 nan 8.300 nan 0.000 0.503 82 Y N 4.089 124.432 120.300 0.072 0.000 2.620 82 Y HA 0.388 4.938 4.550 0.000 0.000 0.330 82 Y C -1.782 174.164 175.900 0.077 0.000 1.186 82 Y CA -1.109 57.065 58.100 0.123 0.000 1.467 82 Y CB 0.458 38.991 38.460 0.122 0.000 1.262 82 Y HN 0.260 nan 8.280 nan 0.000 0.550 83 P HA 0.098 nan 4.420 nan 0.000 0.267 83 P C -1.280 176.001 177.300 -0.031 0.000 1.205 83 P CA 0.205 63.209 63.100 -0.159 0.000 0.765 83 P CB 0.543 32.101 31.700 -0.237 0.000 0.828 84 R N 1.856 122.365 120.500 0.016 0.000 2.435 84 R HA 0.406 4.746 4.340 0.000 0.000 0.308 84 R C -0.209 176.098 176.300 0.012 0.000 0.975 84 R CA -0.418 55.707 56.100 0.042 0.000 0.867 84 R CB 1.466 31.797 30.300 0.051 0.000 1.171 84 R HN 0.458 nan 8.270 nan 0.000 0.470 85 T N -0.045 114.512 114.554 0.004 0.000 3.466 85 T HA 0.248 4.598 4.350 0.000 0.000 0.297 85 T C -2.279 172.416 174.700 -0.007 0.000 1.640 85 T CA -1.868 60.228 62.100 -0.007 0.000 1.631 85 T CB 1.181 70.037 68.868 -0.019 0.000 0.928 85 T HN 0.133 nan 8.240 nan 0.000 0.688 86 P HA -0.160 nan 4.420 nan 0.000 0.211 86 P C 0.988 178.284 177.300 -0.006 0.000 1.181 86 P CA 1.540 64.639 63.100 -0.001 0.000 0.929 86 P CB 0.039 31.741 31.700 0.004 0.000 0.789 87 D N -0.745 119.651 120.400 -0.006 0.000 2.126 87 D HA -0.228 4.412 4.640 0.000 0.000 0.190 87 D C 1.754 178.047 176.300 -0.011 0.000 1.001 87 D CA 1.628 55.623 54.000 -0.008 0.000 0.841 87 D CB -1.118 39.677 40.800 -0.008 0.000 0.949 87 D HN 0.221 nan 8.370 nan 0.000 0.446 88 D N -0.084 120.308 120.400 -0.013 0.000 2.144 88 D HA -0.138 4.502 4.640 0.000 0.000 0.200 88 D C 1.350 177.638 176.300 -0.021 0.000 0.978 88 D CA 0.963 54.954 54.000 -0.015 0.000 0.833 88 D CB -0.100 40.691 40.800 -0.015 0.000 0.961 88 D HN 0.014 nan 8.370 nan 0.000 0.470 89 D N -0.201 120.183 120.400 -0.027 0.000 2.097 89 D HA -0.106 4.534 4.640 0.000 0.000 0.195 89 D C 2.269 178.553 176.300 -0.026 0.000 0.989 89 D CA 0.564 54.540 54.000 -0.040 0.000 0.827 89 D CB -0.299 40.474 40.800 -0.046 0.000 0.966 89 D HN 0.308 nan 8.370 nan 0.000 0.456 90 L N 0.617 121.831 121.223 -0.015 0.000 2.083 90 L HA -0.128 4.212 4.340 0.000 0.000 0.209 90 L C 2.509 179.373 176.870 -0.010 0.000 1.083 90 L CA 0.970 55.805 54.840 -0.009 0.000 0.752 90 L CB -0.451 41.603 42.059 -0.008 0.000 0.899 90 L HN -0.020 nan 8.230 nan 0.000 0.433 91 A N -0.362 122.451 122.820 -0.012 0.000 1.902 91 A HA -0.231 4.089 4.320 0.000 0.000 0.217 91 A C 2.237 179.816 177.584 -0.008 0.000 1.181 91 A CA 1.404 53.434 52.037 -0.010 0.000 0.623 91 A CB -0.402 18.591 19.000 -0.010 0.000 0.818 91 A HN 0.460 nan 8.150 nan 0.000 0.443 92 Q N -0.459 119.334 119.800 -0.010 0.000 2.084 92 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 92 Q C 2.095 178.091 176.000 -0.005 0.000 0.978 92 Q CA 1.354 57.153 55.803 -0.007 0.000 0.844 92 Q CB -0.325 28.405 28.738 -0.012 0.000 0.898 92 Q HN 0.687 nan 8.270 nan 0.000 0.426 93 L N 0.032 121.250 121.223 -0.007 0.000 2.083 93 L HA -0.182 4.158 4.340 0.000 0.000 0.209 93 L C 2.629 179.501 176.870 0.003 0.000 1.083 93 L CA 1.084 55.924 54.840 0.000 0.000 0.752 93 L CB -0.393 41.670 42.059 0.007 0.000 0.899 93 L HN 0.177 nan 8.230 nan 0.000 0.433 94 R N 0.217 120.717 120.500 -0.000 0.000 2.081 94 R HA -0.153 4.187 4.340 0.000 0.000 0.235 94 R C 2.361 178.659 176.300 -0.002 0.000 1.131 94 R CA 1.369 57.468 56.100 -0.002 0.000 0.960 94 R CB -0.225 30.070 30.300 -0.008 0.000 0.856 94 R HN 0.346 nan 8.270 nan 0.000 0.436 95 A N 0.662 123.481 122.820 -0.002 0.000 2.019 95 A HA -0.121 4.199 4.320 0.000 0.000 0.219 95 A C 1.600 179.185 177.584 0.001 0.000 1.164 95 A CA 1.296 53.333 52.037 -0.001 0.000 0.644 95 A CB -0.171 18.829 19.000 -0.000 0.000 0.805 95 A HN 0.270 nan 8.150 nan 0.000 0.449 96 E N -1.274 118.927 120.200 0.001 0.000 2.478 96 E HA 0.159 4.509 4.350 0.000 0.000 0.194 96 E C 1.212 177.813 176.600 0.000 0.000 1.045 96 E CA 0.661 57.061 56.400 -0.000 0.000 0.868 96 E CB -0.182 29.516 29.700 -0.003 0.000 0.885 96 E HN 0.784 nan 8.360 nan 0.000 0.505 97 G N 1.155 109.958 108.800 0.005 0.000 2.137 97 G HA2 -0.272 3.688 3.960 0.000 0.000 0.237 97 G HA3 -0.272 3.688 3.960 0.000 0.000 0.237 97 G C 0.381 175.294 174.900 0.022 0.000 1.002 97 G CA 0.351 45.457 45.100 0.010 0.000 0.702 97 G HN 0.171 nan 8.290 nan 0.000 0.515 98 V N 0.221 120.149 119.914 0.023 0.000 2.572 98 V HA 0.240 4.360 4.120 0.000 0.000 0.291 98 V C 1.386 177.522 176.094 0.070 0.000 1.039 98 V CA 0.882 63.206 62.300 0.040 0.000 1.055 98 V CB 1.429 33.270 31.823 0.030 0.000 0.969 98 V HN 0.517 nan 8.190 nan 0.000 0.482 99 E N 3.911 124.184 120.200 0.121 0.000 2.415 99 E HA 0.302 4.652 4.350 0.000 0.000 0.197 99 E C -0.194 176.570 176.600 0.273 0.000 1.007 99 E CA 0.365 56.880 56.400 0.191 0.000 0.890 99 E CB 0.561 30.449 29.700 0.313 0.000 0.891 99 E HN 0.592 nan 8.360 nan 0.000 0.496 100 I N 0.768 121.478 120.570 0.233 0.000 2.534 100 I HA 0.420 4.590 4.170 0.000 0.000 0.288 100 I C -1.065 175.177 176.117 0.208 0.000 1.077 100 I CA -0.934 60.534 61.300 0.280 0.000 1.051 100 I CB 2.102 40.281 38.000 0.298 0.000 1.234 100 I HN -0.146 nan 8.210 nan 0.000 0.425 101 A N 5.896 128.842 122.820 0.209 0.000 2.331 101 A HA 0.739 5.059 4.320 0.000 0.000 0.320 101 A C -1.390 176.374 177.584 0.301 0.000 1.138 101 A CA -0.353 51.796 52.037 0.186 0.000 0.790 101 A CB 1.091 20.149 19.000 0.098 0.000 1.206 101 A HN 0.529 nan 8.150 nan 0.000 0.470 102 F N 3.580 123.600 119.950 0.117 0.000 2.375 102 F HA 0.555 5.082 4.527 0.000 0.000 0.361 102 F C 0.413 176.270 175.800 0.095 0.000 1.117 102 F CA -0.813 57.258 58.000 0.118 0.000 1.037 102 F CB 1.710 40.759 39.000 0.081 0.000 1.192 102 F HN 0.451 nan 8.300 nan 0.000 0.452 103 T N 5.523 119.998 114.554 -0.132 0.000 3.390 103 T HA 0.435 4.785 4.350 0.000 0.000 0.351 103 T C -2.892 171.661 174.700 -0.244 0.000 1.759 103 T CA -1.759 60.232 62.100 -0.181 0.000 1.561 103 T CB 0.328 69.183 68.868 -0.023 0.000 1.011 103 T HN 0.386 nan 8.240 nan 0.000 0.689 104 P HA 0.272 nan 4.420 nan 0.000 0.276 104 P C 0.298 177.550 177.300 -0.080 0.000 1.244 104 P CA -0.086 62.788 63.100 -0.376 0.000 0.801 104 P CB 1.030 32.282 31.700 -0.746 0.000 1.006 105 T N -2.496 112.053 114.554 -0.009 0.000 2.902 105 T HA 0.182 4.533 4.350 0.000 0.000 0.280 105 T C 1.409 176.238 174.700 0.214 0.000 0.992 105 T CA -0.246 61.923 62.100 0.115 0.000 1.015 105 T CB -0.223 68.689 68.868 0.073 0.000 1.044 105 T HN 0.301 nan 8.240 nan 0.000 0.520 106 T N 1.427 116.189 114.554 0.346 0.000 2.720 106 T HA -0.086 4.264 4.350 0.000 0.000 0.268 106 T C 2.356 177.221 174.700 0.275 0.000 1.037 106 T CA 1.605 63.974 62.100 0.448 0.000 1.144 106 T CB -0.861 68.178 68.868 0.286 0.000 0.864 106 T HN 0.815 nan 8.240 nan 0.000 0.444 107 A N 1.226 124.142 122.820 0.160 0.000 1.933 107 A HA 0.150 4.470 4.320 0.000 0.000 0.218 107 A C 2.596 180.219 177.584 0.064 0.000 1.175 107 A CA 1.799 53.904 52.037 0.113 0.000 0.628 107 A CB -0.943 18.102 19.000 0.075 0.000 0.814 107 A HN 0.518 nan 8.150 nan 0.000 0.444 108 A N -1.207 121.626 122.820 0.022 0.000 1.968 108 A HA -0.019 4.301 4.320 0.000 0.000 0.217 108 A C 2.127 179.644 177.584 -0.110 0.000 1.169 108 A CA 1.721 53.742 52.037 -0.026 0.000 0.638 108 A CB -0.363 18.624 19.000 -0.022 0.000 0.812 108 A HN 0.421 nan 8.150 nan 0.000 0.446 109 M N -1.966 117.498 119.600 -0.227 0.000 2.287 109 M HA 0.076 4.556 4.480 0.000 0.000 0.266 109 M C 0.026 175.999 176.300 -0.545 0.000 1.079 109 M CA 1.104 56.099 55.300 -0.509 0.000 1.146 109 M CB -0.748 31.279 32.600 -0.956 0.000 1.374 109 M HN 0.482 nan 8.290 nan 0.000 0.435 110 Y N 0.308 120.614 120.300 0.011 0.000 2.553 110 Y HA 0.247 4.797 4.550 0.000 0.000 0.369 110 Y C -1.418 174.498 175.900 0.028 0.000 0.964 110 Y CA -1.695 56.425 58.100 0.035 0.000 1.156 110 Y CB -0.079 38.422 38.460 0.069 0.000 1.218 110 Y HN 0.137 nan 8.280 nan 0.000 0.630 111 P HA -0.152 nan 4.420 nan 0.000 0.221 111 P C 0.144 177.489 177.300 0.076 0.000 1.145 111 P CA 1.566 64.710 63.100 0.073 0.000 0.795 111 P CB 0.540 32.260 31.700 0.033 0.000 0.775 112 D N -0.702 119.754 120.400 0.094 0.000 2.538 112 D HA 0.251 4.891 4.640 0.000 0.000 0.231 112 D C 1.234 177.586 176.300 0.087 0.000 1.229 112 D CA 0.348 54.393 54.000 0.075 0.000 0.828 112 D CB 0.932 41.767 40.800 0.058 0.000 1.035 112 D HN 0.122 nan 8.370 nan 0.000 0.495 113 G N 1.358 110.229 108.800 0.118 0.000 2.598 113 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 113 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 113 G C -0.305 174.643 174.900 0.079 0.000 1.302 113 G CA -0.701 44.444 45.100 0.076 0.000 0.903 113 G HN 0.257 nan 8.290 nan 0.000 0.575 114 L N 1.196 122.417 121.223 -0.003 0.000 2.283 114 L HA 0.581 4.921 4.340 0.000 0.000 0.287 114 L C 1.333 178.225 176.870 0.037 0.000 1.073 114 L CA -0.194 54.647 54.840 0.001 0.000 0.822 114 L CB 1.281 43.302 42.059 -0.062 0.000 1.186 114 L HN 0.811 nan 8.230 nan 0.000 0.436 115 R N 1.278 121.820 120.500 0.069 0.000 2.420 115 R HA 0.283 4.623 4.340 0.000 0.000 0.126 115 R C -0.075 176.256 176.300 0.053 0.000 1.871 115 R CA -0.222 55.909 56.100 0.051 0.000 1.558 115 R CB 0.499 30.829 30.300 0.051 0.000 1.338 115 R HN 0.496 nan 8.270 nan 0.000 0.471 116 T N 1.892 116.480 114.554 0.056 0.000 2.851 116 T HA 0.291 4.641 4.350 0.000 0.000 0.298 116 T C -0.148 174.597 174.700 0.076 0.000 0.977 116 T CA -0.035 62.094 62.100 0.049 0.000 1.126 116 T CB 1.234 70.119 68.868 0.028 0.000 0.916 116 T HN 0.576 nan 8.240 nan 0.000 0.529 117 T N -1.023 113.576 114.554 0.076 0.000 2.838 117 T HA 0.656 5.006 4.350 0.000 0.000 0.292 117 T C -0.582 174.186 174.700 0.114 0.000 1.113 117 T CA -0.865 61.297 62.100 0.103 0.000 1.008 117 T CB 0.962 69.885 68.868 0.092 0.000 1.259 117 T HN 0.266 nan 8.240 nan 0.000 0.520 118 V N 1.715 121.714 119.914 0.142 0.000 2.439 118 V HA 0.471 4.591 4.120 0.000 0.000 0.282 118 V C 0.102 176.273 176.094 0.128 0.000 1.039 118 V CA -0.602 61.809 62.300 0.185 0.000 0.913 118 V CB 1.225 33.176 31.823 0.214 0.000 0.983 118 V HN 0.967 nan 8.190 nan 0.000 0.460 119 Q N 6.037 125.913 119.800 0.126 0.000 2.400 119 Q HA 0.426 4.766 4.340 0.000 0.000 0.255 119 Q C -2.459 173.563 176.000 0.037 0.000 1.008 119 Q CA -1.569 54.280 55.803 0.077 0.000 0.841 119 Q CB 1.529 30.310 28.738 0.072 0.000 1.220 119 Q HN 0.563 nan 8.270 nan 0.000 0.474 120 P HA 0.164 nan 4.420 nan 0.000 0.272 120 P C -0.039 177.234 177.300 -0.045 0.000 1.240 120 P CA -0.303 62.772 63.100 -0.042 0.000 0.791 120 P CB 0.581 32.269 31.700 -0.019 0.000 0.978 121 G N 1.276 110.024 108.800 -0.086 0.000 2.653 121 G HA2 0.157 4.117 3.960 0.000 0.000 0.265 121 G HA3 0.157 4.117 3.960 0.000 0.000 0.265 121 G C -1.366 173.501 174.900 -0.056 0.000 1.237 121 G CA -0.799 44.258 45.100 -0.071 0.000 0.946 121 G HN 0.375 nan 8.290 nan 0.000 0.522 122 P HA -0.133 nan 4.420 nan 0.000 0.221 122 P C 1.915 179.187 177.300 -0.045 0.000 1.145 122 P CA 0.469 63.549 63.100 -0.034 0.000 0.795 122 P CB 0.145 31.827 31.700 -0.030 0.000 0.775 123 L N 0.286 121.461 121.223 -0.080 0.000 2.191 123 L HA -0.038 4.302 4.340 0.000 0.000 0.212 123 L C 2.319 179.126 176.870 -0.104 0.000 1.103 123 L CA 1.725 56.501 54.840 -0.108 0.000 0.769 123 L CB -1.386 40.577 42.059 -0.160 0.000 0.908 123 L HN -0.080 nan 8.230 nan 0.000 0.438 124 A N -0.836 121.939 122.820 -0.075 0.000 2.172 124 A HA 0.120 4.440 4.320 0.000 0.000 0.216 124 A C 2.259 179.943 177.584 0.167 0.000 1.154 124 A CA 1.177 53.245 52.037 0.052 0.000 0.701 124 A CB -0.772 18.289 19.000 0.103 0.000 0.789 124 A HN 0.538 nan 8.150 nan 0.000 0.465 125 A N -0.541 122.322 122.820 0.071 0.000 2.238 125 A HA 0.241 4.561 4.320 0.000 0.000 0.210 125 A C 0.758 178.371 177.584 0.048 0.000 1.179 125 A CA -0.035 52.043 52.037 0.068 0.000 0.827 125 A CB 0.028 19.048 19.000 0.035 0.000 0.856 125 A HN 0.594 nan 8.150 nan 0.000 0.488 126 E N -0.780 119.433 120.200 0.022 0.000 2.280 126 E HA 0.551 4.902 4.350 0.000 0.000 0.261 126 E C 0.338 176.913 176.600 -0.041 0.000 1.088 126 E CA -0.578 55.803 56.400 -0.030 0.000 0.915 126 E CB 0.867 30.523 29.700 -0.075 0.000 1.141 126 E HN 0.211 nan 8.360 nan 0.000 0.433 127 L N -0.232 120.879 121.223 -0.187 0.000 4.990 127 L HA -0.434 3.907 4.340 0.000 0.000 0.053 127 L C 1.778 178.649 176.870 0.003 0.000 3.174 127 L CA 1.470 56.056 54.840 -0.423 0.000 1.483 127 L CB -1.143 40.614 42.059 -0.504 0.000 2.968 127 L HN 0.616 nan 8.230 nan 0.000 0.908 128 E N 0.597 120.913 120.200 0.193 0.000 2.265 128 E HA -0.109 4.242 4.350 0.000 0.000 0.196 128 E C 1.903 178.597 176.600 0.156 0.000 0.996 128 E CA 1.353 57.904 56.400 0.251 0.000 0.832 128 E CB -0.382 29.493 29.700 0.293 0.000 0.756 128 E HN 0.738 nan 8.360 nan 0.000 0.491 129 G N 0.504 109.446 108.800 0.237 0.000 2.598 129 G HA2 -0.100 3.860 3.960 0.000 0.000 0.215 129 G HA3 -0.100 3.860 3.960 0.000 0.000 0.215 129 G C 1.511 176.465 174.900 0.091 0.000 1.131 129 G CA 0.670 45.880 45.100 0.182 0.000 0.785 129 G HN 0.366 nan 8.290 nan 0.000 0.539 130 G N 1.733 110.580 108.800 0.077 0.000 2.484 130 G HA2 -0.087 3.873 3.960 0.000 0.000 0.215 130 G HA3 -0.087 3.873 3.960 0.000 0.000 0.215 130 G C 0.110 175.036 174.900 0.043 0.000 1.219 130 G CA 1.083 46.217 45.100 0.056 0.000 0.791 130 G HN 0.410 nan 8.290 nan 0.000 0.550 131 P HA 0.090 nan 4.420 nan 0.000 0.222 131 P C 0.524 177.816 177.300 -0.012 0.000 1.153 131 P CA 0.694 63.800 63.100 0.011 0.000 0.798 131 P CB 0.324 32.026 31.700 0.004 0.000 0.796 132 R N -0.108 120.378 120.500 -0.024 0.000 2.564 132 R HA 0.207 4.547 4.340 0.000 0.000 0.282 132 R C -1.937 174.365 176.300 0.005 0.000 1.573 132 R CA -1.295 54.781 56.100 -0.041 0.000 1.588 132 R CB 0.772 30.988 30.300 -0.141 0.000 1.154 132 R HN 0.129 nan 8.270 nan 0.000 0.606 133 P HA -0.151 nan 4.420 nan 0.000 0.228 133 P C 0.853 178.190 177.300 0.062 0.000 1.151 133 P CA 1.348 64.481 63.100 0.054 0.000 0.770 133 P CB 0.342 32.067 31.700 0.041 0.000 0.786 134 T N -6.233 108.349 114.554 0.046 0.000 3.044 134 T HA 0.081 4.431 4.350 0.000 0.000 0.260 134 T C 1.576 176.292 174.700 0.027 0.000 1.019 134 T CA -0.071 62.055 62.100 0.043 0.000 0.921 134 T CB -0.904 67.983 68.868 0.031 0.000 1.053 134 T HN 0.029 nan 8.240 nan 0.000 0.533 135 H N 1.234 120.231 119.070 -0.122 0.000 2.290 135 H HA 0.045 4.601 4.556 0.000 0.000 0.298 135 H C 1.314 176.510 175.328 -0.220 0.000 1.087 135 H CA 1.761 57.657 56.048 -0.254 0.000 1.291 135 H CB -0.647 28.814 29.762 -0.501 0.000 1.369 135 H HN 0.473 nan 8.280 nan 0.000 0.492 136 F N -0.076 119.806 119.950 -0.115 0.000 2.325 136 F HA 0.005 4.532 4.527 0.000 0.000 0.299 136 F C 2.717 178.440 175.800 -0.128 0.000 1.090 136 F CA 0.429 58.316 58.000 -0.188 0.000 1.392 136 F CB -0.236 38.724 39.000 -0.066 0.000 1.053 136 F HN 0.349 nan 8.300 nan 0.000 0.521 137 A N 0.457 123.330 122.820 0.089 0.000 1.933 137 A HA -0.080 4.240 4.320 0.000 0.000 0.218 137 A C 2.515 180.128 177.584 0.048 0.000 1.175 137 A CA 1.751 53.829 52.037 0.068 0.000 0.628 137 A CB -1.492 17.545 19.000 0.062 0.000 0.814 137 A HN 0.391 nan 8.150 nan 0.000 0.444 138 G N -0.569 108.228 108.800 -0.005 0.000 2.402 138 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 138 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 138 G C 1.511 176.430 174.900 0.032 0.000 1.162 138 G CA 1.220 46.330 45.100 0.016 0.000 0.777 138 G HN 0.306 nan 8.290 nan 0.000 0.539 139 V N 1.033 120.898 119.914 -0.081 0.000 2.261 139 V HA -0.116 4.004 4.120 0.000 0.000 0.246 139 V C 2.900 179.031 176.094 0.062 0.000 1.047 139 V CA 1.414 63.702 62.300 -0.020 0.000 1.015 139 V CB -0.475 31.307 31.823 -0.067 0.000 0.642 139 V HN 0.319 nan 8.190 nan 0.000 0.446 140 L N -0.385 120.871 121.223 0.054 0.000 2.093 140 L HA -0.157 4.183 4.340 0.000 0.000 0.208 140 L C 2.613 179.549 176.870 0.109 0.000 1.085 140 L CA 1.816 56.687 54.840 0.052 0.000 0.755 140 L CB -1.009 41.060 42.059 0.017 0.000 0.904 140 L HN 0.395 nan 8.230 nan 0.000 0.435 141 T N -0.656 113.977 114.554 0.133 0.000 2.708 141 T HA -0.188 4.162 4.350 0.000 0.000 0.266 141 T C 1.894 176.701 174.700 0.178 0.000 1.037 141 T CA 1.415 63.616 62.100 0.169 0.000 1.146 141 T CB -0.237 68.750 68.868 0.198 0.000 0.865 141 T HN 0.119 nan 8.240 nan 0.000 0.435 142 V N 1.120 121.161 119.914 0.211 0.000 2.548 142 V HA -0.091 4.029 4.120 0.000 0.000 0.249 142 V C 2.434 178.632 176.094 0.174 0.000 1.055 142 V CA 1.249 63.675 62.300 0.210 0.000 1.065 142 V CB -0.333 31.689 31.823 0.331 0.000 0.681 142 V HN 0.321 nan 8.190 nan 0.000 0.462 143 V N -0.109 119.915 119.914 0.183 0.000 2.358 143 V HA -0.188 3.932 4.120 0.000 0.000 0.246 143 V C 2.400 178.588 176.094 0.157 0.000 1.047 143 V CA 2.058 64.480 62.300 0.204 0.000 1.035 143 V CB -0.505 31.440 31.823 0.203 0.000 0.658 143 V HN 0.590 nan 8.190 nan 0.000 0.452 144 L N 0.327 121.631 121.223 0.136 0.000 2.017 144 L HA -0.180 4.161 4.340 0.000 0.000 0.208 144 L C 2.366 179.286 176.870 0.083 0.000 1.073 144 L CA 2.020 56.935 54.840 0.126 0.000 0.745 144 L CB -0.731 41.425 42.059 0.161 0.000 0.894 144 L HN 0.210 nan 8.230 nan 0.000 0.432 145 K N -0.706 119.732 120.400 0.063 0.000 2.057 145 K HA -0.149 4.171 4.320 0.000 0.000 0.207 145 K C 2.092 178.703 176.600 0.017 0.000 1.049 145 K CA 1.788 58.081 56.287 0.010 0.000 0.931 145 K CB -0.360 32.110 32.500 -0.050 0.000 0.714 145 K HN 0.340 nan 8.250 nan 0.000 0.440 146 L N 0.823 122.084 121.223 0.064 0.000 2.083 146 L HA -0.186 4.155 4.340 0.000 0.000 0.209 146 L C 2.281 179.183 176.870 0.052 0.000 1.083 146 L CA 0.996 55.891 54.840 0.092 0.000 0.752 146 L CB -0.385 41.770 42.059 0.161 0.000 0.899 146 L HN 0.190 nan 8.230 nan 0.000 0.433 147 L N -0.870 120.394 121.223 0.068 0.000 2.083 147 L HA -0.201 4.139 4.340 0.000 0.000 0.209 147 L C 2.772 179.645 176.870 0.005 0.000 1.083 147 L CA 0.941 55.810 54.840 0.048 0.000 0.752 147 L CB -0.429 41.675 42.059 0.075 0.000 0.899 147 L HN 0.351 nan 8.230 nan 0.000 0.433 148 Q N -0.313 119.485 119.800 -0.003 0.000 2.187 148 Q HA -0.047 4.293 4.340 0.000 0.000 0.199 148 Q C 2.281 178.240 176.000 -0.069 0.000 0.957 148 Q CA 1.265 57.049 55.803 -0.031 0.000 0.857 148 Q CB 0.023 28.744 28.738 -0.028 0.000 0.929 148 Q HN 0.559 nan 8.270 nan 0.000 0.453 149 I N -0.268 120.249 120.570 -0.088 0.000 2.233 149 I HA -0.196 3.975 4.170 0.000 0.000 0.243 149 I C 2.116 178.109 176.117 -0.206 0.000 1.093 149 I CA 0.839 62.040 61.300 -0.165 0.000 1.380 149 I CB -0.075 37.797 38.000 -0.214 0.000 1.067 149 I HN -0.067 nan 8.210 nan 0.000 0.413 150 V N -0.437 119.374 119.914 -0.172 0.000 2.725 150 V HA 0.005 4.125 4.120 0.000 0.000 0.247 150 V C 0.857 176.885 176.094 -0.110 0.000 1.058 150 V CA 0.389 62.589 62.300 -0.167 0.000 1.080 150 V CB -0.680 31.074 31.823 -0.115 0.000 0.713 150 V HN 0.432 nan 8.190 nan 0.000 0.465 151 R N -0.325 120.132 120.500 -0.072 0.000 3.188 151 R HA -0.140 4.200 4.340 0.000 0.000 0.247 151 R C -2.285 173.991 176.300 -0.039 0.000 0.918 151 R CA 0.303 56.373 56.100 -0.051 0.000 0.629 151 R CB -1.844 28.418 30.300 -0.065 0.000 1.087 151 R HN 0.469 nan 8.270 nan 0.000 0.462 152 P HA 0.051 nan 4.420 nan 0.000 0.276 152 P C -0.078 177.226 177.300 0.006 0.000 1.244 152 P CA -0.265 62.836 63.100 0.002 0.000 0.801 152 P CB 0.733 32.452 31.700 0.031 0.000 1.006 153 D N 0.664 121.074 120.400 0.016 0.000 2.194 153 D HA 0.006 4.646 4.640 0.000 0.000 0.204 153 D C 0.589 176.892 176.300 0.005 0.000 0.964 153 D CA 1.220 55.227 54.000 0.012 0.000 0.846 153 D CB 0.500 41.312 40.800 0.020 0.000 0.962 153 D HN 0.396 nan 8.370 nan 0.000 0.490 154 R N -0.141 120.375 120.500 0.026 0.000 2.698 154 R HA 0.571 4.911 4.340 0.000 0.000 0.275 154 R C -1.328 174.937 176.300 -0.059 0.000 1.001 154 R CA -0.635 55.423 56.100 -0.070 0.000 0.896 154 R CB 3.226 33.458 30.300 -0.114 0.000 1.218 154 R HN -0.175 nan 8.270 nan 0.000 0.462 155 V N 3.214 122.990 119.914 -0.229 0.000 2.656 155 V HA 0.630 4.750 4.120 0.000 0.000 0.307 155 V C -1.637 174.200 176.094 -0.428 0.000 1.051 155 V CA -0.657 61.559 62.300 -0.140 0.000 0.893 155 V CB 1.629 33.464 31.823 0.020 0.000 0.999 155 V HN 0.570 nan 8.190 nan 0.000 0.426 156 F N 6.509 126.279 119.950 -0.300 0.000 2.458 156 F HA 0.757 5.284 4.527 0.000 0.000 0.336 156 F C -0.387 175.079 175.800 -0.556 0.000 1.114 156 F CA -0.682 57.164 58.000 -0.256 0.000 0.987 156 F CB 1.663 40.581 39.000 -0.136 0.000 1.130 156 F HN 0.329 nan 8.300 nan 0.000 0.458 157 F N 0.279 120.315 119.950 0.143 0.000 2.599 157 F HA 0.666 5.193 4.527 0.000 0.000 0.311 157 F C 0.520 176.382 175.800 0.103 0.000 1.076 157 F CA -1.309 56.756 58.000 0.109 0.000 0.937 157 F CB 1.916 40.947 39.000 0.053 0.000 1.282 157 F HN 0.558 nan 8.300 nan 0.000 0.460 158 G N 0.680 109.649 108.800 0.282 0.000 2.415 158 G HA2 0.254 4.214 3.960 0.000 0.000 0.269 158 G HA3 0.254 4.214 3.960 0.000 0.000 0.269 158 G C 0.317 175.336 174.900 0.198 0.000 1.209 158 G CA -0.338 44.880 45.100 0.196 0.000 0.835 158 G HN 0.848 nan 8.290 nan 0.000 0.534 159 E N 0.772 121.083 120.200 0.186 0.000 2.338 159 E HA -0.131 4.220 4.350 0.000 0.000 0.197 159 E C 2.125 178.866 176.600 0.235 0.000 1.007 159 E CA 0.501 57.040 56.400 0.232 0.000 0.849 159 E CB 0.157 29.993 29.700 0.228 0.000 0.774 159 E HN 0.660 nan 8.360 nan 0.000 0.506 160 K N 1.163 121.667 120.400 0.174 0.000 2.074 160 K HA -0.152 4.168 4.320 0.000 0.000 0.209 160 K C 0.208 176.918 176.600 0.182 0.000 1.048 160 K CA 1.178 57.556 56.287 0.152 0.000 0.926 160 K CB 0.131 32.702 32.500 0.119 0.000 0.713 160 K HN 0.008 nan 8.250 nan 0.000 0.444 161 D N 0.548 121.063 120.400 0.192 0.000 2.639 161 D HA -0.021 4.620 4.640 0.000 0.000 0.233 161 D C 0.146 176.556 176.300 0.184 0.000 1.161 161 D CA -0.107 54.016 54.000 0.206 0.000 1.003 161 D CB 0.382 41.308 40.800 0.210 0.000 1.034 161 D HN 0.220 nan 8.370 nan 0.000 0.514 162 Y N 1.827 122.179 120.300 0.087 0.000 2.181 162 Y HA -0.272 4.279 4.550 0.000 0.000 0.288 162 Y C 2.510 178.400 175.900 -0.016 0.000 1.146 162 Y CA 1.866 59.990 58.100 0.039 0.000 1.164 162 Y CB 0.247 38.730 38.460 0.038 0.000 0.982 162 Y HN 0.215 nan 8.280 nan 0.000 0.515 163 Q N -0.051 119.788 119.800 0.065 0.000 2.084 163 Q HA -0.320 4.020 4.340 0.000 0.000 0.202 163 Q C 2.401 178.186 176.000 -0.359 0.000 0.978 163 Q CA 2.030 57.750 55.803 -0.139 0.000 0.844 163 Q CB -0.257 28.456 28.738 -0.043 0.000 0.898 163 Q HN 0.705 nan 8.270 nan 0.000 0.426 164 Q N -0.049 119.668 119.800 -0.138 0.000 2.050 164 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 164 Q C 2.128 177.931 176.000 -0.328 0.000 0.980 164 Q CA 1.522 57.246 55.803 -0.131 0.000 0.840 164 Q CB -0.226 28.621 28.738 0.181 0.000 0.898 164 Q HN 0.450 nan 8.270 nan 0.000 0.424 165 L N 0.292 121.329 121.223 -0.311 0.000 2.012 165 L HA -0.151 4.189 4.340 0.000 0.000 0.210 165 L C 2.203 178.816 176.870 -0.428 0.000 1.073 165 L CA 1.593 56.205 54.840 -0.380 0.000 0.748 165 L CB -0.708 41.160 42.059 -0.319 0.000 0.891 165 L HN 0.166 nan 8.230 nan 0.000 0.431 166 V N -0.381 119.233 119.914 -0.500 0.000 2.343 166 V HA -0.297 3.824 4.120 0.000 0.000 0.247 166 V C 2.597 178.483 176.094 -0.347 0.000 1.051 166 V CA 1.987 64.036 62.300 -0.418 0.000 1.036 166 V CB -0.566 31.019 31.823 -0.397 0.000 0.654 166 V HN 0.451 nan 8.190 nan 0.000 0.451 167 L N -0.809 120.174 121.223 -0.401 0.000 2.141 167 L HA -0.145 4.195 4.340 0.000 0.000 0.209 167 L C 2.289 178.966 176.870 -0.320 0.000 1.094 167 L CA 1.496 56.110 54.840 -0.377 0.000 0.763 167 L CB -0.397 41.361 42.059 -0.501 0.000 0.908 167 L HN 0.278 nan 8.230 nan 0.000 0.437 168 I N -0.785 119.573 120.570 -0.355 0.000 2.315 168 I HA -0.237 3.933 4.170 0.000 0.000 0.248 168 I C 2.645 178.619 176.117 -0.239 0.000 1.117 168 I CA 0.994 62.099 61.300 -0.326 0.000 1.404 168 I CB -0.254 37.424 38.000 -0.537 0.000 1.071 168 I HN 0.176 nan 8.210 nan 0.000 0.419 169 R N 0.433 120.790 120.500 -0.238 0.000 2.096 169 R HA -0.169 4.171 4.340 0.000 0.000 0.235 169 R C 2.261 178.458 176.300 -0.172 0.000 1.127 169 R CA 1.224 57.219 56.100 -0.175 0.000 0.968 169 R CB -0.271 29.928 30.300 -0.169 0.000 0.861 169 R HN 0.514 nan 8.270 nan 0.000 0.440 170 Q N 0.445 120.121 119.800 -0.208 0.000 2.079 170 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 170 Q C 2.221 178.062 176.000 -0.264 0.000 0.974 170 Q CA 1.088 56.764 55.803 -0.212 0.000 0.840 170 Q CB -0.180 28.425 28.738 -0.222 0.000 0.898 170 Q HN 0.195 nan 8.270 nan 0.000 0.430 171 L N 0.393 121.442 121.223 -0.290 0.000 1.989 171 L HA -0.194 4.147 4.340 0.000 0.000 0.211 171 L C 2.160 178.879 176.870 -0.252 0.000 1.071 171 L CA 1.558 56.176 54.840 -0.370 0.000 0.749 171 L CB -0.521 41.400 42.059 -0.231 0.000 0.890 171 L HN -0.024 nan 8.230 nan 0.000 0.431 172 V N 0.072 119.907 119.914 -0.131 0.000 2.343 172 V HA -0.290 3.830 4.120 0.000 0.000 0.247 172 V C 2.775 178.842 176.094 -0.044 0.000 1.051 172 V CA 1.724 63.995 62.300 -0.049 0.000 1.036 172 V CB -1.296 30.503 31.823 -0.040 0.000 0.654 172 V HN 0.649 nan 8.190 nan 0.000 0.451 173 A N -0.105 122.665 122.820 -0.083 0.000 1.873 173 A HA -0.208 4.112 4.320 0.000 0.000 0.215 173 A C 1.975 179.529 177.584 -0.050 0.000 1.186 173 A CA 1.863 53.864 52.037 -0.061 0.000 0.616 173 A CB -0.616 18.338 19.000 -0.076 0.000 0.823 173 A HN 0.527 nan 8.150 nan 0.000 0.442 174 D N -0.776 119.549 120.400 -0.125 0.000 2.178 174 D HA -0.067 4.574 4.640 0.000 0.000 0.202 174 D C 1.146 177.503 176.300 0.094 0.000 0.974 174 D CA 0.990 54.921 54.000 -0.115 0.000 0.841 174 D CB -0.314 40.297 40.800 -0.315 0.000 0.953 174 D HN 0.632 nan 8.370 nan 0.000 0.478 175 F N -0.303 119.633 119.950 -0.022 0.000 2.664 175 F HA 0.118 4.645 4.527 0.000 0.000 0.303 175 F C 0.002 175.792 175.800 -0.016 0.000 1.092 175 F CA -0.654 57.336 58.000 -0.017 0.000 1.305 175 F CB -0.171 38.821 39.000 -0.014 0.000 1.054 175 F HN -0.190 nan 8.300 nan 0.000 0.565 176 N N 1.133 119.921 118.700 0.147 0.000 2.735 176 N HA -0.199 4.542 4.740 0.000 0.000 0.248 176 N C -0.687 174.861 175.510 0.064 0.000 1.083 176 N CA 0.165 53.261 53.050 0.075 0.000 0.703 176 N CB -1.695 36.828 38.487 0.060 0.000 1.005 176 N HN 0.252 nan 8.380 nan 0.000 0.550 177 L N -0.060 121.208 121.223 0.075 0.000 2.416 177 L HA 0.166 4.506 4.340 0.000 0.000 0.272 177 L C 0.832 177.718 176.870 0.027 0.000 1.161 177 L CA -0.006 54.868 54.840 0.058 0.000 0.845 177 L CB 0.427 42.529 42.059 0.073 0.000 1.119 177 L HN 0.117 nan 8.230 nan 0.000 0.464 178 D N 3.251 123.661 120.400 0.017 0.000 2.639 178 D HA 0.347 4.987 4.640 0.000 0.000 0.233 178 D C -0.980 175.321 176.300 0.002 0.000 1.161 178 D CA 0.073 54.076 54.000 0.005 0.000 1.003 178 D CB 0.522 41.322 40.800 0.000 0.000 1.034 178 D HN 0.171 nan 8.370 nan 0.000 0.514 179 V N 1.196 121.111 119.914 0.001 0.000 3.048 179 V HA 0.767 4.887 4.120 0.000 0.000 0.303 179 V C -1.319 174.763 176.094 -0.021 0.000 1.214 179 V CA -0.745 61.552 62.300 -0.005 0.000 0.984 179 V CB 1.964 33.794 31.823 0.011 0.000 1.054 179 V HN 0.387 nan 8.190 nan 0.000 0.430 180 A N 5.167 127.961 122.820 -0.043 0.000 2.301 180 A HA 0.761 5.081 4.320 0.000 0.000 0.298 180 A C -0.603 176.914 177.584 -0.112 0.000 1.185 180 A CA -0.396 51.598 52.037 -0.071 0.000 0.830 180 A CB 1.111 20.064 19.000 -0.079 0.000 1.112 180 A HN 1.119 nan 8.150 nan 0.000 0.508 181 V N 3.723 123.584 119.914 -0.088 0.000 2.383 181 V HA 0.336 4.456 4.120 0.000 0.000 0.275 181 V C -0.157 175.856 176.094 -0.134 0.000 1.036 181 V CA -0.308 61.949 62.300 -0.072 0.000 0.889 181 V CB 1.262 33.074 31.823 -0.018 0.000 0.985 181 V HN 0.597 nan 8.190 nan 0.000 0.459 182 V N 4.277 124.039 119.914 -0.253 0.000 2.384 182 V HA 0.640 4.760 4.120 0.000 0.000 0.287 182 V C 0.717 176.778 176.094 -0.054 0.000 1.020 182 V CA -0.446 61.700 62.300 -0.258 0.000 0.850 182 V CB 1.633 33.068 31.823 -0.648 0.000 0.987 182 V HN 0.932 nan 8.190 nan 0.000 0.436 183 G N 3.589 112.408 108.800 0.031 0.000 2.338 183 G HA2 0.553 4.513 3.960 0.000 0.000 0.298 183 G HA3 0.553 4.513 3.960 0.000 0.000 0.298 183 G C -0.776 174.206 174.900 0.136 0.000 1.140 183 G CA -0.306 44.858 45.100 0.107 0.000 0.860 183 G HN 0.538 nan 8.290 nan 0.000 0.470 184 V N 4.664 124.680 119.914 0.171 0.000 2.459 184 V HA 0.309 4.429 4.120 0.000 0.000 0.295 184 V C -1.967 174.209 176.094 0.137 0.000 1.029 184 V CA -1.659 60.740 62.300 0.165 0.000 0.874 184 V CB 2.140 34.076 31.823 0.188 0.000 0.985 184 V HN 0.584 nan 8.190 nan 0.000 0.438 185 P HA 0.052 nan 4.420 nan 0.000 0.265 185 P C 0.020 177.375 177.300 0.092 0.000 1.187 185 P CA 0.215 63.374 63.100 0.098 0.000 0.766 185 P CB 0.176 31.924 31.700 0.079 0.000 0.820 186 T N 2.421 117.028 114.554 0.088 0.000 2.902 186 T HA 0.123 4.473 4.350 0.000 0.000 0.301 186 T C 0.352 175.089 174.700 0.062 0.000 1.012 186 T CA -0.126 62.021 62.100 0.079 0.000 1.151 186 T CB -0.011 68.901 68.868 0.073 0.000 0.946 186 T HN 0.040 nan 8.240 nan 0.000 0.542 187 V N 5.785 125.736 119.914 0.062 0.000 2.546 187 V HA 0.393 4.513 4.120 0.000 0.000 0.284 187 V C 0.588 176.699 176.094 0.028 0.000 1.050 187 V CA -0.368 61.962 62.300 0.051 0.000 0.981 187 V CB 0.913 32.776 31.823 0.068 0.000 0.990 187 V HN 0.741 nan 8.190 nan 0.000 0.474 188 R N 2.557 123.068 120.500 0.018 0.000 2.807 188 R HA 0.508 4.849 4.340 0.000 0.000 0.276 188 R C -0.670 175.626 176.300 -0.007 0.000 0.979 188 R CA -0.988 55.113 56.100 0.002 0.000 0.928 188 R CB 1.868 32.173 30.300 0.010 0.000 1.191 188 R HN 0.598 nan 8.270 nan 0.000 0.471 189 E N 0.678 120.867 120.200 -0.019 0.000 2.410 189 E HA 0.034 4.384 4.350 0.000 0.000 0.255 189 E C 0.918 177.512 176.600 -0.010 0.000 1.194 189 E CA 0.166 56.554 56.400 -0.021 0.000 0.955 189 E CB 0.644 30.326 29.700 -0.030 0.000 0.988 189 E HN 0.765 nan 8.360 nan 0.000 0.461 190 A N 1.536 124.350 122.820 -0.009 0.000 2.032 190 A HA -0.220 4.101 4.320 0.000 0.000 0.221 190 A C 1.251 178.832 177.584 -0.005 0.000 1.165 190 A CA 2.164 54.198 52.037 -0.005 0.000 0.645 190 A CB -0.433 18.564 19.000 -0.006 0.000 0.807 190 A HN 0.572 nan 8.150 nan 0.000 0.453 191 D N -3.073 117.322 120.400 -0.008 0.000 2.339 191 D HA 0.322 4.962 4.640 0.000 0.000 0.217 191 D C 1.124 177.421 176.300 -0.005 0.000 1.050 191 D CA 0.981 54.976 54.000 -0.008 0.000 0.856 191 D CB -0.258 40.537 40.800 -0.010 0.000 0.922 191 D HN 0.737 nan 8.370 nan 0.000 0.518 192 G N 0.050 108.848 108.800 -0.004 0.000 2.238 192 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 192 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 192 G C -0.016 174.882 174.900 -0.002 0.000 0.996 192 G CA -0.082 45.018 45.100 0.000 0.000 0.632 192 G HN 0.437 nan 8.290 nan 0.000 0.503 193 L N 2.482 123.699 121.223 -0.010 0.000 2.540 193 L HA 0.640 4.980 4.340 0.000 0.000 0.276 193 L C 1.057 177.916 176.870 -0.018 0.000 1.212 193 L CA 0.370 55.201 54.840 -0.015 0.000 0.893 193 L CB 0.350 42.395 42.059 -0.022 0.000 1.138 193 L HN 1.038 nan 8.230 nan 0.000 0.491 194 A N 7.059 129.873 122.820 -0.011 0.000 2.524 194 A HA 0.233 4.553 4.320 0.000 0.000 0.250 194 A C 0.446 178.007 177.584 -0.039 0.000 1.078 194 A CA -0.282 51.751 52.037 -0.007 0.000 0.761 194 A CB -0.330 18.678 19.000 0.014 0.000 1.012 194 A HN 0.839 nan 8.150 nan 0.000 0.500 195 M N 2.243 121.804 119.600 -0.065 0.000 2.248 195 M HA 0.242 4.722 4.480 0.000 0.000 0.345 195 M C 0.467 176.640 176.300 -0.212 0.000 1.243 195 M CA 0.883 56.069 55.300 -0.189 0.000 1.090 195 M CB 0.458 32.902 32.600 -0.259 0.000 1.683 195 M HN 0.707 nan 8.290 nan 0.000 0.450 196 S N 0.477 116.014 115.700 -0.271 0.000 2.542 196 S HA 0.250 4.720 4.470 0.000 0.000 0.276 196 S C 0.444 174.996 174.600 -0.079 0.000 1.148 196 S CA -0.726 57.429 58.200 -0.075 0.000 0.886 196 S CB 1.756 64.959 63.200 0.004 0.000 1.109 196 S HN 0.736 nan 8.310 nan 0.000 0.458 197 S N 2.598 118.362 115.700 0.107 0.000 2.383 197 S HA -0.162 4.308 4.470 0.000 0.000 0.229 197 S C 1.940 176.473 174.600 -0.111 0.000 1.030 197 S CA 1.585 59.812 58.200 0.045 0.000 1.002 197 S CB -0.313 62.948 63.200 0.102 0.000 0.829 197 S HN 0.789 nan 8.310 nan 0.000 0.467 198 R N 1.602 122.085 120.500 -0.028 0.000 2.285 198 R HA 0.050 4.390 4.340 0.000 0.000 0.213 198 R C 1.129 177.401 176.300 -0.047 0.000 1.068 198 R CA 1.195 57.297 56.100 0.003 0.000 1.004 198 R CB -0.547 29.856 30.300 0.173 0.000 0.873 198 R HN 0.214 nan 8.270 nan 0.000 0.467 199 N N 2.159 120.811 118.700 -0.079 0.000 2.289 199 N HA -0.175 4.565 4.740 0.000 0.000 0.184 199 N C 1.637 177.083 175.510 -0.106 0.000 1.016 199 N CA 1.585 54.595 53.050 -0.067 0.000 0.872 199 N CB -0.324 38.114 38.487 -0.081 0.000 0.973 199 N HN 0.544 nan 8.380 nan 0.000 0.433 200 R N -0.229 120.132 120.500 -0.231 0.000 2.241 200 R HA -0.104 4.236 4.340 0.000 0.000 0.224 200 R C 1.035 177.216 176.300 -0.198 0.000 1.101 200 R CA 1.026 56.975 56.100 -0.251 0.000 0.995 200 R CB -0.748 29.341 30.300 -0.352 0.000 0.870 200 R HN 0.371 nan 8.270 nan 0.000 0.463 201 Y N 1.426 121.715 120.300 -0.019 0.000 2.519 201 Y HA 0.171 4.721 4.550 0.000 0.000 0.287 201 Y C 0.812 176.703 175.900 -0.016 0.000 1.128 201 Y CA -0.559 57.531 58.100 -0.016 0.000 1.282 201 Y CB 0.226 38.677 38.460 -0.015 0.000 1.027 201 Y HN -0.095 nan 8.280 nan 0.000 0.551 202 L N 2.416 123.705 121.223 0.110 0.000 2.410 202 L HA 0.054 4.394 4.340 0.000 0.000 0.273 202 L C 0.143 177.036 176.870 0.037 0.000 1.144 202 L CA -0.603 54.273 54.840 0.061 0.000 0.863 202 L CB 0.096 42.172 42.059 0.029 0.000 1.140 202 L HN 0.227 nan 8.230 nan 0.000 0.463 203 D N 3.590 124.010 120.400 0.032 0.000 2.414 203 D HA 0.159 4.800 4.640 0.000 0.000 0.251 203 D C -1.957 174.349 176.300 0.009 0.000 1.252 203 D CA -1.866 52.146 54.000 0.020 0.000 0.999 203 D CB 0.147 40.957 40.800 0.017 0.000 1.093 203 D HN 0.138 nan 8.370 nan 0.000 0.515 204 P HA -0.141 nan 4.420 nan 0.000 0.216 204 P C 1.195 178.494 177.300 -0.001 0.000 1.153 204 P CA 2.580 65.680 63.100 0.000 0.000 0.858 204 P CB -0.096 31.604 31.700 -0.001 0.000 0.789 205 A N -0.555 122.266 122.820 0.000 0.000 1.898 205 A HA -0.237 4.083 4.320 0.000 0.000 0.216 205 A C 2.200 179.783 177.584 -0.001 0.000 1.181 205 A CA 1.535 53.571 52.037 -0.001 0.000 0.620 205 A CB -1.205 17.794 19.000 -0.001 0.000 0.819 205 A HN 0.207 nan 8.150 nan 0.000 0.442 206 Q N -1.175 118.626 119.800 0.002 0.000 2.123 206 Q HA -0.149 4.191 4.340 0.000 0.000 0.199 206 Q C 2.285 178.285 176.000 -0.000 0.000 0.966 206 Q CA 1.434 57.238 55.803 0.002 0.000 0.845 206 Q CB -0.166 28.577 28.738 0.008 0.000 0.907 206 Q HN 0.547 nan 8.270 nan 0.000 0.439 207 R N 1.207 121.707 120.500 -0.000 0.000 2.096 207 R HA -0.083 4.257 4.340 0.000 0.000 0.235 207 R C 1.891 178.186 176.300 -0.008 0.000 1.127 207 R CA 1.630 57.727 56.100 -0.005 0.000 0.968 207 R CB -0.621 29.674 30.300 -0.007 0.000 0.861 207 R HN 0.238 nan 8.270 nan 0.000 0.440 208 A N 0.078 122.894 122.820 -0.007 0.000 1.929 208 A HA 0.093 4.413 4.320 0.000 0.000 0.216 208 A C 2.325 179.905 177.584 -0.008 0.000 1.176 208 A CA 1.410 53.443 52.037 -0.007 0.000 0.628 208 A CB -0.884 18.112 19.000 -0.006 0.000 0.816 208 A HN 0.460 nan 8.150 nan 0.000 0.444 209 A N -0.148 122.667 122.820 -0.007 0.000 2.015 209 A HA 0.249 4.569 4.320 0.000 0.000 0.219 209 A C 2.361 179.939 177.584 -0.011 0.000 1.163 209 A CA 1.616 53.648 52.037 -0.009 0.000 0.646 209 A CB -0.803 18.192 19.000 -0.008 0.000 0.806 209 A HN 1.022 nan 8.150 nan 0.000 0.448 210 A N -0.560 122.254 122.820 -0.010 0.000 2.070 210 A HA -0.009 4.311 4.320 0.000 0.000 0.220 210 A C 2.150 179.726 177.584 -0.013 0.000 1.159 210 A CA 1.478 53.508 52.037 -0.013 0.000 0.656 210 A CB -0.883 18.110 19.000 -0.011 0.000 0.800 210 A HN 0.769 nan 8.150 nan 0.000 0.453 211 V N -0.276 119.631 119.914 -0.011 0.000 2.720 211 V HA -0.163 3.958 4.120 0.000 0.000 0.256 211 V C 2.608 178.696 176.094 -0.009 0.000 1.082 211 V CA 1.913 64.207 62.300 -0.010 0.000 1.101 211 V CB -0.720 31.097 31.823 -0.009 0.000 0.693 211 V HN 0.611 nan 8.190 nan 0.000 0.479 212 A N -0.315 122.499 122.820 -0.010 0.000 1.978 212 A HA -0.164 4.156 4.320 0.000 0.000 0.220 212 A C 2.021 179.599 177.584 -0.011 0.000 1.170 212 A CA 2.053 54.084 52.037 -0.010 0.000 0.636 212 A CB -0.501 18.492 19.000 -0.012 0.000 0.810 212 A HN 0.535 nan 8.150 nan 0.000 0.448 213 L N 0.489 121.703 121.223 -0.015 0.000 1.994 213 L HA -0.173 4.167 4.340 0.000 0.000 0.208 213 L C 3.062 179.927 176.870 -0.007 0.000 1.071 213 L CA 2.421 57.251 54.840 -0.017 0.000 0.745 213 L CB -0.749 41.295 42.059 -0.024 0.000 0.892 213 L HN 0.558 nan 8.230 nan 0.000 0.431 214 S N -0.860 114.838 115.700 -0.003 0.000 2.402 214 S HA -0.104 4.366 4.470 0.000 0.000 0.229 214 S C 2.117 176.722 174.600 0.010 0.000 1.021 214 S CA 0.714 58.916 58.200 0.005 0.000 0.974 214 S CB -0.719 62.484 63.200 0.005 0.000 0.800 214 S HN 0.310 nan 8.310 nan 0.000 0.484 215 A N 2.002 124.824 122.820 0.005 0.000 1.930 215 A HA 0.367 4.687 4.320 0.000 0.000 0.217 215 A C 2.498 180.090 177.584 0.013 0.000 1.175 215 A CA 1.545 53.587 52.037 0.007 0.000 0.627 215 A CB -1.352 17.648 19.000 0.000 0.000 0.815 215 A HN 0.818 nan 8.150 nan 0.000 0.443 216 A N -0.225 122.600 122.820 0.007 0.000 1.898 216 A HA 0.021 4.342 4.320 0.000 0.000 0.216 216 A C 2.152 179.745 177.584 0.015 0.000 1.181 216 A CA 1.384 53.426 52.037 0.009 0.000 0.620 216 A CB -0.528 18.472 19.000 0.001 0.000 0.819 216 A HN 0.461 nan 8.150 nan 0.000 0.442 217 L N -0.716 120.515 121.223 0.013 0.000 2.027 217 L HA -0.133 4.208 4.340 0.000 0.000 0.206 217 L C 2.719 179.608 176.870 0.030 0.000 1.074 217 L CA 1.754 56.602 54.840 0.013 0.000 0.745 217 L CB -0.897 41.164 42.059 0.005 0.000 0.898 217 L HN 0.344 nan 8.230 nan 0.000 0.433 218 T N -0.181 114.405 114.554 0.053 0.000 2.867 218 T HA -0.075 4.275 4.350 0.000 0.000 0.268 218 T C 2.023 176.831 174.700 0.179 0.000 1.057 218 T CA 1.029 63.199 62.100 0.117 0.000 1.136 218 T CB -0.183 68.751 68.868 0.111 0.000 0.874 218 T HN 0.405 nan 8.240 nan 0.000 0.466 219 A N 1.728 124.606 122.820 0.096 0.000 1.877 219 A HA 0.170 4.490 4.320 0.000 0.000 0.216 219 A C 2.687 180.324 177.584 0.088 0.000 1.186 219 A CA 1.752 53.842 52.037 0.088 0.000 0.620 219 A CB -1.182 17.843 19.000 0.040 0.000 0.822 219 A HN 0.504 nan 8.150 nan 0.000 0.443 220 A N -0.109 122.741 122.820 0.050 0.000 1.902 220 A HA 0.132 4.452 4.320 0.000 0.000 0.217 220 A C 2.503 180.088 177.584 0.001 0.000 1.181 220 A CA 2.167 54.218 52.037 0.022 0.000 0.623 220 A CB -1.047 17.957 19.000 0.007 0.000 0.818 220 A HN 1.115 nan 8.150 nan 0.000 0.443 221 A N -0.946 121.864 122.820 -0.017 0.000 1.940 221 A HA -0.176 4.145 4.320 0.000 0.000 0.219 221 A C 1.928 179.371 177.584 -0.235 0.000 1.176 221 A CA 2.000 53.960 52.037 -0.128 0.000 0.631 221 A CB -0.771 18.128 19.000 -0.169 0.000 0.814 221 A HN 0.702 nan 8.150 nan 0.000 0.446 222 H N -1.151 117.915 119.070 -0.007 0.000 2.497 222 H HA 0.328 4.884 4.556 0.000 0.000 0.282 222 H C 2.277 177.602 175.328 -0.005 0.000 1.003 222 H CA 0.880 56.925 56.048 -0.005 0.000 1.307 222 H CB -0.009 29.751 29.762 -0.004 0.000 1.437 222 H HN 0.498 nan 8.280 nan 0.000 0.544 223 A N 0.925 123.794 122.820 0.081 0.000 2.121 223 A HA 0.016 4.336 4.320 0.000 0.000 0.218 223 A C 2.390 179.983 177.584 0.014 0.000 1.154 223 A CA 1.009 53.072 52.037 0.044 0.000 0.679 223 A CB -0.782 18.237 19.000 0.033 0.000 0.795 223 A HN 0.445 nan 8.150 nan 0.000 0.458 224 A N 0.211 123.025 122.820 -0.009 0.000 2.076 224 A HA -0.134 4.187 4.320 0.000 0.000 0.220 224 A C 2.304 179.878 177.584 -0.018 0.000 1.160 224 A CA 2.255 54.278 52.037 -0.023 0.000 0.653 224 A CB -1.382 17.590 19.000 -0.047 0.000 0.801 224 A HN 0.791 nan 8.150 nan 0.000 0.455 225 T N -2.595 111.952 114.554 -0.011 0.000 2.929 225 T HA 0.090 4.440 4.350 0.000 0.000 0.271 225 T C 1.514 176.214 174.700 -0.001 0.000 1.085 225 T CA 1.349 63.446 62.100 -0.005 0.000 1.125 225 T CB -0.341 68.530 68.868 0.005 0.000 0.874 225 T HN 0.623 nan 8.240 nan 0.000 0.494 226 A N 0.784 123.606 122.820 0.002 0.000 2.275 226 A HA 0.663 4.983 4.320 0.000 0.000 0.212 226 A C 1.229 178.813 177.584 -0.000 0.000 1.201 226 A CA 0.235 52.274 52.037 0.003 0.000 0.843 226 A CB -0.635 18.369 19.000 0.007 0.000 0.873 226 A HN 1.343 nan 8.150 nan 0.000 0.492 227 G N -2.847 105.951 108.800 -0.004 0.000 2.497 227 G HA2 0.341 4.301 3.960 0.000 0.000 0.686 227 G HA3 0.341 4.301 3.960 0.000 0.000 0.686 227 G C 0.657 175.553 174.900 -0.006 0.000 1.288 227 G CA -0.254 44.843 45.100 -0.005 0.000 0.899 227 G HN 1.146 nan 8.290 nan 0.000 0.608 228 A N -0.478 122.338 122.820 -0.007 0.000 1.902 228 A HA -0.001 4.320 4.320 0.000 0.000 0.217 228 A C 2.287 179.869 177.584 -0.003 0.000 1.181 228 A CA 2.727 54.760 52.037 -0.007 0.000 0.623 228 A CB -0.457 18.538 19.000 -0.008 0.000 0.818 228 A HN 1.223 nan 8.150 nan 0.000 0.443 229 Q N -0.198 119.602 119.800 -0.001 0.000 2.084 229 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 229 Q C 2.070 178.072 176.000 0.003 0.000 0.978 229 Q CA 2.031 57.835 55.803 0.001 0.000 0.844 229 Q CB -0.607 28.132 28.738 0.002 0.000 0.898 229 Q HN 0.565 nan 8.270 nan 0.000 0.426 230 A N 0.160 122.982 122.820 0.003 0.000 1.902 230 A HA -0.080 4.240 4.320 0.000 0.000 0.217 230 A C 2.265 179.852 177.584 0.006 0.000 1.181 230 A CA 1.902 53.942 52.037 0.005 0.000 0.623 230 A CB -1.151 17.852 19.000 0.005 0.000 0.818 230 A HN 0.498 nan 8.150 nan 0.000 0.443 231 A N -0.341 122.480 122.820 0.003 0.000 1.877 231 A HA -0.031 4.289 4.320 0.000 0.000 0.216 231 A C 2.190 179.777 177.584 0.005 0.000 1.186 231 A CA 1.512 53.551 52.037 0.002 0.000 0.620 231 A CB -0.633 18.362 19.000 -0.008 0.000 0.822 231 A HN 0.458 nan 8.150 nan 0.000 0.443 232 L N -0.466 120.760 121.223 0.004 0.000 2.046 232 L HA -0.192 4.148 4.340 0.000 0.000 0.208 232 L C 2.053 178.929 176.870 0.009 0.000 1.077 232 L CA 1.472 56.317 54.840 0.008 0.000 0.747 232 L CB -0.560 41.505 42.059 0.009 0.000 0.896 232 L HN 0.308 nan 8.230 nan 0.000 0.432 233 D N -0.062 120.343 120.400 0.008 0.000 2.144 233 D HA -0.132 4.509 4.640 0.000 0.000 0.200 233 D C 2.214 178.519 176.300 0.008 0.000 0.978 233 D CA 1.370 55.374 54.000 0.008 0.000 0.833 233 D CB -0.044 40.760 40.800 0.007 0.000 0.961 233 D HN 0.317 nan 8.370 nan 0.000 0.470 234 A N 1.017 123.843 122.820 0.010 0.000 1.898 234 A HA -0.010 4.310 4.320 0.000 0.000 0.216 234 A C 2.307 179.898 177.584 0.011 0.000 1.181 234 A CA 2.057 54.101 52.037 0.012 0.000 0.620 234 A CB -0.676 18.335 19.000 0.018 0.000 0.819 234 A HN 0.227 nan 8.150 nan 0.000 0.442 235 A N -0.192 122.635 122.820 0.011 0.000 1.902 235 A HA -0.150 4.170 4.320 0.000 0.000 0.217 235 A C 2.238 179.826 177.584 0.006 0.000 1.181 235 A CA 1.513 53.556 52.037 0.009 0.000 0.623 235 A CB -0.463 18.543 19.000 0.010 0.000 0.818 235 A HN 0.537 nan 8.150 nan 0.000 0.443 236 R N -0.532 119.972 120.500 0.007 0.000 2.096 236 R HA -0.087 4.253 4.340 0.000 0.000 0.235 236 R C 2.458 178.760 176.300 0.003 0.000 1.127 236 R CA 1.172 57.275 56.100 0.005 0.000 0.968 236 R CB -0.454 29.850 30.300 0.007 0.000 0.861 236 R HN 0.522 nan 8.270 nan 0.000 0.440 237 A N 0.603 123.425 122.820 0.004 0.000 1.902 237 A HA -0.119 4.201 4.320 0.000 0.000 0.217 237 A C 2.336 179.920 177.584 0.000 0.000 1.181 237 A CA 1.401 53.440 52.037 0.002 0.000 0.623 237 A CB -0.504 18.498 19.000 0.003 0.000 0.818 237 A HN 0.119 nan 8.150 nan 0.000 0.443 238 V N 0.103 120.018 119.914 0.001 0.000 2.295 238 V HA -0.251 3.869 4.120 0.000 0.000 0.246 238 V C 2.552 178.643 176.094 -0.004 0.000 1.049 238 V CA 1.965 64.264 62.300 -0.001 0.000 1.024 238 V CB -0.779 31.044 31.823 0.001 0.000 0.648 238 V HN 0.569 nan 8.190 nan 0.000 0.447 239 L N -0.273 120.947 121.223 -0.005 0.000 2.131 239 L HA -0.164 4.177 4.340 0.000 0.000 0.210 239 L C 2.176 179.041 176.870 -0.009 0.000 1.092 239 L CA 1.342 56.176 54.840 -0.010 0.000 0.759 239 L CB -0.672 41.379 42.059 -0.013 0.000 0.903 239 L HN 0.317 nan 8.230 nan 0.000 0.435 240 D N 0.168 120.565 120.400 -0.005 0.000 2.312 240 D HA -0.064 4.577 4.640 0.000 0.000 0.211 240 D C 1.945 178.242 176.300 -0.005 0.000 0.964 240 D CA 1.064 55.061 54.000 -0.004 0.000 0.877 240 D CB 0.218 41.016 40.800 -0.002 0.000 0.924 240 D HN 0.300 nan 8.370 nan 0.000 0.515 241 A N -0.068 122.750 122.820 -0.005 0.000 2.251 241 A HA 0.448 4.768 4.320 0.000 0.000 0.209 241 A C 1.042 178.623 177.584 -0.006 0.000 1.187 241 A CA 0.216 52.250 52.037 -0.005 0.000 0.823 241 A CB 0.160 19.157 19.000 -0.004 0.000 0.846 241 A HN 0.134 nan 8.150 nan 0.000 0.486 242 A N 1.335 124.151 122.820 -0.007 0.000 2.317 242 A HA 0.679 5.000 4.320 0.000 0.000 0.327 242 A C -2.617 174.962 177.584 -0.009 0.000 1.178 242 A CA -1.652 50.380 52.037 -0.008 0.000 0.817 242 A CB 0.638 19.631 19.000 -0.011 0.000 1.189 242 A HN 0.221 nan 8.150 nan 0.000 0.489 243 P HA 0.424 nan 4.420 nan 0.000 0.284 243 P C 0.604 177.899 177.300 -0.009 0.000 1.258 243 P CA 0.708 63.803 63.100 -0.007 0.000 0.824 243 P CB 1.297 32.993 31.700 -0.006 0.000 1.038 244 G N 0.825 109.619 108.800 -0.009 0.000 2.225 244 G HA2 -0.176 3.784 3.960 0.000 0.000 0.267 244 G HA3 -0.176 3.784 3.960 0.000 0.000 0.267 244 G C -0.175 174.717 174.900 -0.014 0.000 1.024 244 G CA 0.045 45.139 45.100 -0.010 0.000 0.784 244 G HN 0.511 nan 8.290 nan 0.000 0.507 245 V N 0.448 120.352 119.914 -0.016 0.000 2.304 245 V HA 0.696 4.816 4.120 0.000 0.000 0.278 245 V C 0.606 176.685 176.094 -0.026 0.000 1.018 245 V CA -0.358 61.928 62.300 -0.023 0.000 0.814 245 V CB 1.341 33.150 31.823 -0.023 0.000 1.021 245 V HN 1.014 nan 8.190 nan 0.000 0.440 246 A N 5.492 128.294 122.820 -0.030 0.000 2.391 246 A HA 0.608 4.928 4.320 0.000 0.000 0.316 246 A C -0.039 177.518 177.584 -0.044 0.000 1.381 246 A CA -0.304 51.715 52.037 -0.029 0.000 0.998 246 A CB 0.208 19.193 19.000 -0.025 0.000 1.147 246 A HN 0.616 nan 8.150 nan 0.000 0.545 247 V N 3.281 123.169 119.914 -0.043 0.000 2.479 247 V HA 0.002 4.123 4.120 0.000 0.000 0.281 247 V C 1.207 177.267 176.094 -0.057 0.000 1.031 247 V CA 0.636 62.897 62.300 -0.064 0.000 1.038 247 V CB 1.009 32.805 31.823 -0.045 0.000 0.981 247 V HN 1.016 nan 8.190 nan 0.000 0.478 248 D N 3.376 123.710 120.400 -0.111 0.000 2.216 248 D HA 0.042 4.682 4.640 0.000 0.000 0.208 248 D C 0.041 176.373 176.300 0.053 0.000 0.960 248 D CA 1.017 54.988 54.000 -0.048 0.000 0.861 248 D CB 0.363 41.116 40.800 -0.078 0.000 0.985 248 D HN 0.659 nan 8.370 nan 0.000 0.493 249 Y N -1.888 118.418 120.300 0.009 0.000 2.641 249 Y HA 0.559 5.109 4.550 0.000 0.000 0.333 249 Y C -1.980 173.926 175.900 0.009 0.000 1.174 249 Y CA -1.771 56.336 58.100 0.011 0.000 1.057 249 Y CB 0.758 39.228 38.460 0.016 0.000 1.322 249 Y HN -0.172 nan 8.280 nan 0.000 0.457 250 L N 2.848 124.221 121.223 0.250 0.000 2.568 250 L HA 0.649 4.989 4.340 0.000 0.000 0.262 250 L C -1.811 175.154 176.870 0.158 0.000 0.980 250 L CA -0.357 54.579 54.840 0.160 0.000 0.882 250 L CB 1.495 43.591 42.059 0.062 0.000 1.198 250 L HN 0.762 nan 8.230 nan 0.000 0.425 251 E N 4.335 124.638 120.200 0.172 0.000 2.272 251 E HA 0.425 4.776 4.350 0.000 0.000 0.269 251 E C -1.579 175.045 176.600 0.040 0.000 0.877 251 E CA -0.807 55.639 56.400 0.078 0.000 0.755 251 E CB 3.062 32.777 29.700 0.026 0.000 1.192 251 E HN 0.516 nan 8.360 nan 0.000 0.422 252 L N 3.382 124.613 121.223 0.013 0.000 2.272 252 L HA 0.440 4.781 4.340 0.000 0.000 0.289 252 L C -0.621 176.241 176.870 -0.014 0.000 1.032 252 L CA -0.048 54.788 54.840 -0.006 0.000 0.810 252 L CB 0.422 42.477 42.059 -0.008 0.000 1.205 252 L HN 0.367 nan 8.230 nan 0.000 0.422 253 R N 2.025 122.512 120.500 -0.021 0.000 2.905 253 R HA 0.442 4.782 4.340 0.000 0.000 0.260 253 R C -1.075 175.216 176.300 -0.015 0.000 1.086 253 R CA -0.816 55.274 56.100 -0.017 0.000 0.978 253 R CB 1.141 31.434 30.300 -0.011 0.000 1.215 253 R HN 0.787 nan 8.270 nan 0.000 0.480 254 D N -0.456 119.942 120.400 -0.005 0.000 2.414 254 D HA 0.041 4.681 4.640 0.000 0.000 0.251 254 D C 1.527 177.845 176.300 0.029 0.000 1.252 254 D CA -0.457 53.544 54.000 0.002 0.000 0.999 254 D CB 0.369 41.169 40.800 -0.000 0.000 1.093 254 D HN 0.589 nan 8.370 nan 0.000 0.515 255 I N -3.821 116.775 120.570 0.043 0.000 2.756 255 I HA 0.112 4.282 4.170 0.000 0.000 0.262 255 I C 1.452 177.671 176.117 0.169 0.000 1.225 255 I CA 1.095 62.465 61.300 0.117 0.000 1.472 255 I CB -0.513 37.546 38.000 0.098 0.000 1.094 255 I HN 0.381 nan 8.210 nan 0.000 0.454 256 G N 0.864 109.706 108.800 0.070 0.000 3.189 256 G HA2 0.372 4.333 3.960 0.000 0.000 0.225 256 G HA3 0.372 4.333 3.960 0.000 0.000 0.225 256 G C 0.926 175.829 174.900 0.005 0.000 1.159 256 G CA -0.240 44.870 45.100 0.016 0.000 0.763 256 G HN 0.467 nan 8.290 nan 0.000 0.549 257 L N -1.441 119.811 121.223 0.050 0.000 4.560 257 L HA -0.168 4.172 4.340 0.000 0.000 0.415 257 L C 1.483 178.342 176.870 -0.018 0.000 1.123 257 L CA -0.044 54.810 54.840 0.023 0.000 0.991 257 L CB -1.869 40.194 42.059 0.007 0.000 2.127 257 L HN 0.361 nan 8.230 nan 0.000 0.765 258 G N -0.256 108.534 108.800 -0.016 0.000 2.510 258 G HA2 0.548 4.508 3.960 0.000 0.000 0.280 258 G HA3 0.548 4.508 3.960 0.000 0.000 0.280 258 G C -2.522 172.366 174.900 -0.020 0.000 1.386 258 G CA -0.849 44.236 45.100 -0.024 0.000 1.047 258 G HN -0.009 nan 8.290 nan 0.000 0.527 259 P HA 0.159 nan 4.420 nan 0.000 0.268 259 P C -0.092 177.200 177.300 -0.014 0.000 1.204 259 P CA -0.263 62.827 63.100 -0.017 0.000 0.768 259 P CB 0.624 32.315 31.700 -0.016 0.000 0.842 260 M N 6.094 125.686 119.600 -0.013 0.000 2.238 260 M HA 0.233 4.714 4.480 0.000 0.000 0.350 260 M C -2.288 174.006 176.300 -0.012 0.000 1.321 260 M CA -1.633 53.660 55.300 -0.013 0.000 1.097 260 M CB -0.598 31.994 32.600 -0.014 0.000 1.713 260 M HN 0.192 nan 8.290 nan 0.000 0.455 261 P HA 0.122 nan 4.420 nan 0.000 0.272 261 P C 0.582 177.876 177.300 -0.010 0.000 1.240 261 P CA -0.346 62.748 63.100 -0.010 0.000 0.791 261 P CB 0.475 32.169 31.700 -0.010 0.000 0.978 262 L N -0.547 120.671 121.223 -0.009 0.000 2.043 262 L HA -0.138 4.202 4.340 0.000 0.000 0.212 262 L C 1.270 178.134 176.870 -0.009 0.000 1.075 262 L CA 1.514 56.350 54.840 -0.008 0.000 0.752 262 L CB -0.670 41.385 42.059 -0.007 0.000 0.891 262 L HN 0.615 nan 8.230 nan 0.000 0.432 263 N N -1.403 117.292 118.700 -0.010 0.000 3.039 263 N HA 0.490 5.230 4.740 0.000 0.000 0.257 263 N C -0.232 175.270 175.510 -0.012 0.000 1.497 263 N CA 0.358 53.401 53.050 -0.011 0.000 0.861 263 N CB 1.954 40.435 38.487 -0.010 0.000 1.479 263 N HN 0.057 nan 8.380 nan 0.000 0.547 264 G N -0.304 108.488 108.800 -0.014 0.000 2.466 264 G HA2 -0.037 3.924 3.960 0.000 0.000 0.316 264 G HA3 -0.037 3.924 3.960 0.000 0.000 0.316 264 G C -1.357 173.532 174.900 -0.019 0.000 1.270 264 G CA -0.237 44.855 45.100 -0.014 0.000 0.982 264 G HN 0.801 nan 8.290 nan 0.000 0.506 265 S N -0.086 115.604 115.700 -0.017 0.000 2.584 265 S HA 0.752 5.222 4.470 0.000 0.000 0.273 265 S C 0.760 175.346 174.600 -0.024 0.000 1.311 265 S CA 0.547 58.734 58.200 -0.021 0.000 1.034 265 S CB 1.301 64.493 63.200 -0.013 0.000 0.939 265 S HN 1.915 nan 8.310 nan 0.000 0.513 266 G N 0.777 109.554 108.800 -0.039 0.000 2.749 266 G HA2 0.691 4.651 3.960 0.000 0.000 0.300 266 G HA3 0.691 4.651 3.960 0.000 0.000 0.300 266 G C -1.697 173.149 174.900 -0.091 0.000 1.352 266 G CA -0.818 44.254 45.100 -0.047 0.000 0.789 266 G HN 0.533 nan 8.290 nan 0.000 0.509 267 R N -1.078 119.354 120.500 -0.113 0.000 2.574 267 R HA 0.659 4.999 4.340 0.000 0.000 0.288 267 R C -1.796 174.426 176.300 -0.131 0.000 1.004 267 R CA -0.645 55.330 56.100 -0.210 0.000 0.895 267 R CB 1.736 31.782 30.300 -0.424 0.000 1.191 267 R HN 0.556 nan 8.270 nan 0.000 0.444 268 L N 5.097 126.252 121.223 -0.114 0.000 2.296 268 L HA 0.628 4.969 4.340 0.000 0.000 0.286 268 L C -1.752 175.105 176.870 -0.021 0.000 1.023 268 L CA -0.381 54.432 54.840 -0.045 0.000 0.812 268 L CB 1.295 43.335 42.059 -0.031 0.000 1.223 268 L HN 0.610 nan 8.230 nan 0.000 0.421 269 L N 5.822 127.078 121.223 0.055 0.000 2.362 269 L HA 0.809 5.149 4.340 0.000 0.000 0.271 269 L C -0.579 176.423 176.870 0.220 0.000 1.002 269 L CA -0.638 54.292 54.840 0.150 0.000 0.818 269 L CB 1.955 44.155 42.059 0.235 0.000 1.298 269 L HN 0.418 nan 8.230 nan 0.000 0.420 270 V N 1.392 121.372 119.914 0.109 0.000 2.925 270 V HA 0.983 5.103 4.120 0.000 0.000 0.311 270 V C -1.347 174.550 176.094 -0.328 0.000 1.104 270 V CA -0.209 62.036 62.300 -0.091 0.000 0.954 270 V CB 2.064 33.851 31.823 -0.060 0.000 1.022 270 V HN 0.938 nan 8.190 nan 0.000 0.427 271 A N 4.327 126.743 122.820 -0.674 0.000 2.488 271 A HA 1.054 5.374 4.320 0.000 0.000 0.298 271 A C -0.692 176.666 177.584 -0.376 0.000 1.044 271 A CA 0.006 51.706 52.037 -0.562 0.000 0.693 271 A CB 1.863 20.368 19.000 -0.826 0.000 1.272 271 A HN 2.262 nan 8.150 nan 0.000 0.402 272 A N 1.599 124.295 122.820 -0.207 0.000 2.606 272 A HA 0.840 5.160 4.320 0.000 0.000 0.293 272 A C -0.824 176.708 177.584 -0.086 0.000 1.082 272 A CA -0.701 51.257 52.037 -0.132 0.000 0.685 272 A CB 1.294 20.235 19.000 -0.098 0.000 1.284 272 A HN 0.793 nan 8.150 nan 0.000 0.408 273 R N 0.229 120.691 120.500 -0.063 0.000 2.338 273 R HA 0.594 4.934 4.340 0.000 0.000 0.317 273 R C -1.659 174.622 176.300 -0.031 0.000 0.968 273 R CA -0.550 55.524 56.100 -0.043 0.000 0.849 273 R CB 1.294 31.571 30.300 -0.039 0.000 1.128 273 R HN 0.451 nan 8.270 nan 0.000 0.448 274 L N 3.155 124.365 121.223 -0.022 0.000 2.324 274 L HA 0.378 4.718 4.340 0.000 0.000 0.274 274 L C 0.920 177.784 176.870 -0.010 0.000 1.012 274 L CA 0.339 55.171 54.840 -0.014 0.000 0.859 274 L CB 1.474 43.529 42.059 -0.007 0.000 1.224 274 L HN 0.959 nan 8.230 nan 0.000 0.429 275 G N 2.556 111.348 108.800 -0.014 0.000 2.565 275 G HA2 -0.391 3.569 3.960 0.000 0.000 0.295 275 G HA3 -0.391 3.569 3.960 0.000 0.000 0.295 275 G C 0.740 175.625 174.900 -0.026 0.000 1.165 275 G CA 0.564 45.654 45.100 -0.016 0.000 0.977 275 G HN 0.703 nan 8.290 nan 0.000 0.546 276 T N -1.935 112.597 114.554 -0.036 0.000 3.105 276 T HA 0.493 4.843 4.350 0.000 0.000 0.253 276 T C 0.701 175.365 174.700 -0.059 0.000 1.047 276 T CA 1.305 63.371 62.100 -0.056 0.000 0.944 276 T CB 0.256 69.072 68.868 -0.086 0.000 1.016 276 T HN 0.772 nan 8.240 nan 0.000 0.544 277 T N 2.822 117.359 114.554 -0.028 0.000 2.749 277 T HA 0.434 4.785 4.350 0.000 0.000 0.287 277 T C -0.358 174.339 174.700 -0.005 0.000 0.970 277 T CA -0.711 61.390 62.100 0.002 0.000 0.980 277 T CB 1.659 70.564 68.868 0.062 0.000 0.924 277 T HN 0.281 nan 8.240 nan 0.000 0.456 278 R N 4.097 124.590 120.500 -0.011 0.000 2.265 278 R HA 0.560 4.900 4.340 0.000 0.000 0.319 278 R C -1.032 175.256 176.300 -0.019 0.000 1.006 278 R CA -0.506 55.576 56.100 -0.029 0.000 0.880 278 R CB 0.365 30.639 30.300 -0.044 0.000 1.077 278 R HN 0.581 nan 8.270 nan 0.000 0.454 279 L N 6.307 127.509 121.223 -0.034 0.000 2.333 279 L HA 0.617 4.957 4.340 0.000 0.000 0.269 279 L C -0.391 176.451 176.870 -0.048 0.000 1.010 279 L CA -1.136 53.689 54.840 -0.025 0.000 0.818 279 L CB 1.865 43.911 42.059 -0.021 0.000 1.306 279 L HN 0.589 nan 8.230 nan 0.000 0.430 280 L N -0.955 120.258 121.223 -0.018 0.000 2.376 280 L HA 0.874 5.214 4.340 0.000 0.000 0.258 280 L C -1.823 175.057 176.870 0.017 0.000 1.013 280 L CA -0.513 54.318 54.840 -0.015 0.000 0.822 280 L CB 2.552 44.631 42.059 0.033 0.000 1.388 280 L HN 0.496 nan 8.230 nan 0.000 0.413 281 D N 0.262 120.678 120.400 0.025 0.000 2.710 281 D HA 0.513 5.153 4.640 0.000 0.000 0.276 281 D C -1.919 174.408 176.300 0.046 0.000 1.267 281 D CA -0.064 53.958 54.000 0.037 0.000 0.772 281 D CB 2.532 43.340 40.800 0.013 0.000 1.299 281 D HN 1.022 nan 8.370 nan 0.000 0.421 282 N N 0.002 118.720 118.700 0.031 0.000 2.961 282 N HA 0.642 5.382 4.740 0.000 0.000 0.245 282 N C -1.795 173.686 175.510 -0.049 0.000 1.404 282 N CA -0.775 52.270 53.050 -0.008 0.000 0.880 282 N CB 1.577 40.057 38.487 -0.012 0.000 1.461 282 N HN 0.425 nan 8.380 nan 0.000 0.510 283 I N -0.413 120.096 120.570 -0.101 0.000 2.918 283 I HA 0.723 4.893 4.170 0.000 0.000 0.301 283 I C -0.969 175.060 176.117 -0.147 0.000 1.312 283 I CA -1.069 60.173 61.300 -0.096 0.000 1.007 283 I CB 2.069 40.040 38.000 -0.047 0.000 1.281 283 I HN 0.978 nan 8.210 nan 0.000 0.440 284 A N 6.939 129.684 122.820 -0.125 0.000 2.462 284 A HA 0.585 4.905 4.320 0.000 0.000 0.243 284 A C -0.718 176.806 177.584 -0.100 0.000 1.076 284 A CA 0.126 52.090 52.037 -0.121 0.000 0.773 284 A CB 0.116 19.071 19.000 -0.075 0.000 1.010 284 A HN 0.469 nan 8.150 nan 0.000 0.493 285 I N 1.724 122.238 120.570 -0.093 0.000 2.582 285 I HA 0.366 4.536 4.170 0.000 0.000 0.292 285 I C -0.760 175.317 176.117 -0.067 0.000 1.066 285 I CA -0.514 60.737 61.300 -0.082 0.000 1.053 285 I CB 1.983 39.942 38.000 -0.069 0.000 1.241 285 I HN 0.586 nan 8.210 nan 0.000 0.421 286 E N 5.657 125.817 120.200 -0.068 0.000 2.155 286 E HA 0.416 4.766 4.350 0.000 0.000 0.264 286 E C -0.517 176.056 176.600 -0.044 0.000 0.886 286 E CA -0.779 55.590 56.400 -0.050 0.000 0.752 286 E CB 2.466 32.136 29.700 -0.050 0.000 1.133 286 E HN 0.268 nan 8.360 nan 0.000 0.414 287 I N 2.324 122.874 120.570 -0.033 0.000 2.379 287 I HA 0.377 4.547 4.170 0.000 0.000 0.290 287 I C 1.140 177.245 176.117 -0.021 0.000 1.063 287 I CA 0.724 62.009 61.300 -0.026 0.000 1.351 287 I CB -0.145 37.843 38.000 -0.021 0.000 1.410 287 I HN 0.645 nan 8.210 nan 0.000 0.505 288 G N 0.000 108.789 108.800 -0.019 0.000 5.446 288 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 288 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 288 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925