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 2dw7_1_P DATA FIRST_RESID 2 DATA SEQUENCE SVRIVDVREI TKPISSPIRN AYIDFTKMTT SLVAVVTDVV REGKRVVGYG DATA SEQUENCE FNSNGRYGQG GLIRERFASR ILEADPKKLL NEAGDNLDPD KVWAAMMINE DATA SEQUENCE KPGGHGERSV AVGTIDMAVW DAVAKIAGKP LFRLLAERHG VKANPRVFVY DATA SEQUENCE AAGGYYYPGK GLSMLRGEMR GYLDRGYNVV KMKIGGAPIE EDRMRIEAVL DATA SEQUENCE EEIGKDAQLA VDANGRFNLE TGIAYAKMLR DYPLFWYEEV GDPLDYALQA DATA SEQUENCE ALAEFYPGPM ATGENLFSHQ DARNLLRYGG MRPDRDWLQF DCALSYGLCE DATA SEQUENCE YQRTLEVLKT HGWSPSRCIP HGGHQMSLNI AAGLGLGGNE SYPDLFQPYG DATA SEQUENCE GFPDGVRVEN GHITMPDLPG IGFEGKSDLY KEMKALAE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 V N 5.337 125.245 119.914 -0.009 0.000 2.488 3 V HA 0.760 4.880 4.120 -0.000 0.000 0.293 3 V C -0.188 175.899 176.094 -0.013 0.000 1.027 3 V CA -0.670 61.622 62.300 -0.013 0.000 0.862 3 V CB 1.525 33.337 31.823 -0.019 0.000 1.008 3 V HN 0.835 nan 8.190 nan 0.000 0.428 4 R N 4.236 124.730 120.500 -0.011 0.000 2.515 4 R HA 0.518 4.858 4.340 -0.000 0.000 0.278 4 R C -1.373 174.922 176.300 -0.008 0.000 1.107 4 R CA -0.706 55.389 56.100 -0.009 0.000 0.945 4 R CB 2.115 32.412 30.300 -0.005 0.000 1.219 4 R HN 0.764 nan 8.270 nan 0.000 0.434 5 I N 5.362 125.927 120.570 -0.009 0.000 2.483 5 I HA -0.048 4.122 4.170 -0.000 0.000 0.291 5 I C 1.735 177.850 176.117 -0.002 0.000 1.112 5 I CA -0.111 61.185 61.300 -0.007 0.000 1.350 5 I CB 1.054 39.051 38.000 -0.005 0.000 1.419 5 I HN 0.413 nan 8.210 nan 0.000 0.523 6 V N 4.373 124.286 119.914 -0.001 0.000 2.307 6 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 6 V C 0.598 176.696 176.094 0.006 0.000 1.045 6 V CA 1.553 63.854 62.300 0.003 0.000 1.024 6 V CB -0.532 31.294 31.823 0.005 0.000 0.651 6 V HN 0.782 nan 8.190 nan 0.000 0.449 7 D N -2.280 118.124 120.400 0.007 0.000 2.655 7 D HA 0.524 5.164 4.640 -0.000 0.000 0.229 7 D C -1.564 174.745 176.300 0.015 0.000 1.229 7 D CA -0.187 53.821 54.000 0.013 0.000 0.807 7 D CB 2.683 43.493 40.800 0.017 0.000 1.514 7 D HN -0.130 nan 8.370 nan 0.000 0.444 8 V N 3.117 123.045 119.914 0.023 0.000 2.488 8 V HA 0.551 4.671 4.120 -0.000 0.000 0.293 8 V C -0.240 175.879 176.094 0.042 0.000 1.027 8 V CA -0.633 61.687 62.300 0.033 0.000 0.862 8 V CB 1.536 33.381 31.823 0.037 0.000 1.008 8 V HN 0.411 nan 8.190 nan 0.000 0.428 9 R N 2.872 123.404 120.500 0.052 0.000 2.803 9 R HA 0.731 5.071 4.340 -0.000 0.000 0.276 9 R C -1.028 175.314 176.300 0.069 0.000 0.978 9 R CA -0.826 55.308 56.100 0.056 0.000 0.939 9 R CB 2.891 33.224 30.300 0.055 0.000 1.179 9 R HN 0.672 nan 8.270 nan 0.000 0.472 10 E N 2.637 122.872 120.200 0.057 0.000 2.272 10 E HA 0.271 4.621 4.350 -0.000 0.000 0.269 10 E C -1.653 174.972 176.600 0.042 0.000 0.877 10 E CA -0.861 55.573 56.400 0.056 0.000 0.755 10 E CB 1.978 31.707 29.700 0.048 0.000 1.192 10 E HN 0.406 nan 8.360 nan 0.000 0.422 11 I N 2.968 123.562 120.570 0.039 0.000 2.418 11 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 11 I C -0.821 175.296 176.117 -0.000 0.000 1.008 11 I CA -0.254 61.059 61.300 0.022 0.000 1.104 11 I CB 1.841 39.857 38.000 0.028 0.000 1.264 11 I HN 0.368 nan 8.210 nan 0.000 0.438 12 T N 7.573 122.123 114.554 -0.007 0.000 2.776 12 T HA 0.274 4.623 4.350 -0.000 0.000 0.292 12 T C 0.198 174.872 174.700 -0.043 0.000 0.921 12 T CA -0.436 61.648 62.100 -0.025 0.000 1.038 12 T CB -0.208 68.654 68.868 -0.009 0.000 0.910 12 T HN 0.349 nan 8.240 nan 0.000 0.536 13 K N 4.438 124.777 120.400 -0.102 0.000 2.090 13 K HA 0.453 4.773 4.320 -0.000 0.000 0.250 13 K C -2.506 174.028 176.600 -0.110 0.000 1.004 13 K CA -2.279 53.937 56.287 -0.117 0.000 0.919 13 K CB 1.065 33.414 32.500 -0.251 0.000 1.045 13 K HN 0.283 nan 8.250 nan 0.000 0.471 14 P HA 0.412 nan 4.420 nan 0.000 0.307 14 P C -0.403 176.899 177.300 0.004 0.000 1.417 14 P CA -0.615 62.476 63.100 -0.014 0.000 0.973 14 P CB 0.551 32.259 31.700 0.014 0.000 1.048 15 I N 0.208 120.795 120.570 0.029 0.000 2.998 15 I HA 0.325 4.495 4.170 -0.000 0.000 0.338 15 I C -0.086 176.124 176.117 0.156 0.000 1.413 15 I CA -0.623 60.739 61.300 0.103 0.000 0.880 15 I CB 0.415 38.516 38.000 0.168 0.000 2.051 15 I HN 0.024 nan 8.210 nan 0.000 0.561 16 S N 1.323 117.085 115.700 0.103 0.000 2.646 16 S HA 0.888 5.358 4.470 -0.000 0.000 0.276 16 S C 0.137 174.776 174.600 0.065 0.000 1.222 16 S CA -0.364 57.911 58.200 0.125 0.000 1.014 16 S CB 1.722 64.985 63.200 0.106 0.000 0.991 16 S HN 0.634 nan 8.310 nan 0.000 0.533 17 S N -0.501 115.249 115.700 0.083 0.000 2.615 17 S HA 0.447 4.917 4.470 -0.000 0.000 0.268 17 S C -3.079 171.559 174.600 0.063 0.000 1.146 17 S CA -1.094 57.127 58.200 0.035 0.000 0.818 17 S CB 0.687 63.843 63.200 -0.074 0.000 1.111 17 S HN 0.398 nan 8.310 nan 0.000 0.465 18 P HA 0.257 nan 4.420 nan 0.000 0.242 18 P C 0.299 177.573 177.300 -0.043 0.000 1.197 18 P CA -0.014 63.032 63.100 -0.091 0.000 0.765 18 P CB -0.120 31.346 31.700 -0.391 0.000 0.936 19 I N 0.345 120.958 120.570 0.072 0.000 3.058 19 I HA -0.091 4.079 4.170 -0.000 0.000 0.299 19 I C 0.915 177.121 176.117 0.148 0.000 1.238 19 I CA 1.062 62.371 61.300 0.016 0.000 1.423 19 I CB 0.058 37.715 38.000 -0.572 0.000 1.330 19 I HN -0.096 nan 8.210 nan 0.000 0.589 20 R N 3.825 124.532 120.500 0.346 0.000 2.604 20 R HA 0.393 4.733 4.340 -0.000 0.000 0.261 20 R C -1.583 175.107 176.300 0.650 0.000 1.080 20 R CA -0.719 55.669 56.100 0.479 0.000 0.917 20 R CB 1.008 31.498 30.300 0.317 0.000 1.252 20 R HN 0.837 nan 8.270 nan 0.000 0.456 21 N N 1.918 120.967 118.700 0.582 0.000 2.890 21 N HA 0.427 5.167 4.740 -0.000 0.000 0.317 21 N C 0.535 176.249 175.510 0.340 0.000 1.355 21 N CA -0.267 53.080 53.050 0.495 0.000 0.803 21 N CB 0.830 39.571 38.487 0.423 0.000 1.465 21 N HN 0.484 nan 8.380 nan 0.000 0.591 22 A N -1.387 121.596 122.820 0.272 0.000 2.032 22 A HA -0.153 4.167 4.320 -0.000 0.000 0.221 22 A C 1.404 179.074 177.584 0.143 0.000 1.165 22 A CA 1.383 53.513 52.037 0.155 0.000 0.645 22 A CB -1.097 17.948 19.000 0.075 0.000 0.807 22 A HN 0.708 nan 8.150 nan 0.000 0.453 23 Y N -2.657 117.690 120.300 0.077 0.000 2.559 23 Y HA 0.458 5.008 4.550 -0.000 0.000 0.279 23 Y C 0.174 176.117 175.900 0.072 0.000 1.117 23 Y CA -0.079 58.055 58.100 0.055 0.000 1.263 23 Y CB 0.675 39.154 38.460 0.032 0.000 1.230 23 Y HN 0.183 nan 8.280 nan 0.000 0.528 24 I N 0.105 120.860 120.570 0.308 0.000 2.934 24 I HA 0.228 4.398 4.170 -0.000 0.000 0.306 24 I C -1.298 174.978 176.117 0.264 0.000 1.110 24 I CA -1.032 60.393 61.300 0.209 0.000 1.019 24 I CB 1.860 39.904 38.000 0.074 0.000 1.227 24 I HN 0.106 nan 8.210 nan 0.000 0.434 25 D N 2.163 122.677 120.400 0.189 0.000 2.342 25 D HA 0.353 4.993 4.640 -0.000 0.000 0.243 25 D C -0.595 175.847 176.300 0.238 0.000 1.019 25 D CA -0.304 53.873 54.000 0.296 0.000 0.864 25 D CB 0.880 41.787 40.800 0.178 0.000 1.315 25 D HN 0.200 nan 8.370 nan 0.000 0.468 26 F N 0.886 120.869 119.950 0.054 0.000 2.701 26 F HA 0.203 4.729 4.527 -0.000 0.000 0.295 26 F C 2.060 177.882 175.800 0.038 0.000 1.165 26 F CA -0.372 57.648 58.000 0.033 0.000 1.399 26 F CB -0.460 38.547 39.000 0.012 0.000 0.996 26 F HN 0.383 nan 8.300 nan 0.000 0.513 27 T N -0.148 114.507 114.554 0.170 0.000 2.685 27 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 27 T C 1.811 176.578 174.700 0.111 0.000 1.034 27 T CA 1.551 63.718 62.100 0.112 0.000 1.149 27 T CB -0.014 68.902 68.868 0.079 0.000 0.860 27 T HN 0.067 nan 8.240 nan 0.000 0.449 28 K N -0.023 120.461 120.400 0.140 0.000 2.478 28 K HA 0.332 4.652 4.320 -0.000 0.000 0.205 28 K C 0.067 176.817 176.600 0.249 0.000 1.033 28 K CA -0.332 56.056 56.287 0.167 0.000 1.091 28 K CB 0.181 32.771 32.500 0.151 0.000 0.844 28 K HN 0.278 nan 8.250 nan 0.000 0.507 29 M N 2.350 122.038 119.600 0.147 0.000 2.251 29 M HA -0.027 4.453 4.480 -0.000 0.000 0.343 29 M C 0.261 176.603 176.300 0.071 0.000 1.245 29 M CA 0.630 55.930 55.300 -0.001 0.000 1.061 29 M CB 0.213 32.819 32.600 0.010 0.000 1.723 29 M HN 0.326 nan 8.290 nan 0.000 0.449 30 T N 0.801 115.382 114.554 0.045 0.000 2.804 30 T HA 0.867 5.216 4.350 -0.000 0.000 0.290 30 T C -0.481 174.193 174.700 -0.043 0.000 1.099 30 T CA -0.773 61.344 62.100 0.029 0.000 1.011 30 T CB 1.806 70.725 68.868 0.085 0.000 1.291 30 T HN 0.745 nan 8.240 nan 0.000 0.523 31 T N -0.390 114.107 114.554 -0.096 0.000 2.885 31 T HA 0.574 4.924 4.350 -0.000 0.000 0.322 31 T C -1.422 173.202 174.700 -0.127 0.000 1.387 31 T CA -0.539 61.486 62.100 -0.125 0.000 1.041 31 T CB 1.695 70.430 68.868 -0.222 0.000 1.287 31 T HN 0.734 nan 8.240 nan 0.000 0.491 32 S N 2.459 118.127 115.700 -0.053 0.000 2.457 32 S HA 0.633 5.103 4.470 -0.000 0.000 0.289 32 S C -0.735 173.882 174.600 0.028 0.000 1.163 32 S CA -0.584 57.605 58.200 -0.019 0.000 1.078 32 S CB 0.847 64.053 63.200 0.010 0.000 0.987 32 S HN 0.624 nan 8.310 nan 0.000 0.482 33 L N 5.920 127.159 121.223 0.028 0.000 2.272 33 L HA 0.626 4.966 4.340 -0.000 0.000 0.289 33 L C -0.903 176.047 176.870 0.134 0.000 1.032 33 L CA -0.158 54.752 54.840 0.116 0.000 0.810 33 L CB 0.935 43.056 42.059 0.103 0.000 1.205 33 L HN 0.412 nan 8.230 nan 0.000 0.422 34 V N 4.207 124.228 119.914 0.178 0.000 2.715 34 V HA 0.913 5.033 4.120 -0.000 0.000 0.310 34 V C -0.144 176.085 176.094 0.225 0.000 1.054 34 V CA -0.451 61.946 62.300 0.161 0.000 0.928 34 V CB 1.661 33.555 31.823 0.117 0.000 1.007 34 V HN 0.930 nan 8.190 nan 0.000 0.437 35 A N 3.293 126.212 122.820 0.164 0.000 2.359 35 A HA 0.786 5.106 4.320 -0.000 0.000 0.303 35 A C -1.129 176.460 177.584 0.007 0.000 1.066 35 A CA -0.474 51.621 52.037 0.096 0.000 0.730 35 A CB 1.736 20.846 19.000 0.182 0.000 1.211 35 A HN 0.628 nan 8.150 nan 0.000 0.439 36 V N 3.893 123.768 119.914 -0.064 0.000 2.294 36 V HA 0.245 4.365 4.120 -0.000 0.000 0.272 36 V C -0.109 175.940 176.094 -0.076 0.000 1.027 36 V CA -0.387 61.889 62.300 -0.040 0.000 0.823 36 V CB 1.114 32.926 31.823 -0.019 0.000 1.030 36 V HN 0.637 nan 8.190 nan 0.000 0.457 37 V N 5.399 125.288 119.914 -0.042 0.000 2.432 37 V HA 0.413 4.533 4.120 -0.000 0.000 0.271 37 V C 0.799 176.880 176.094 -0.021 0.000 1.046 37 V CA -0.087 62.193 62.300 -0.034 0.000 0.945 37 V CB 1.319 33.138 31.823 -0.006 0.000 0.992 37 V HN 0.972 nan 8.190 nan 0.000 0.471 38 T N 0.303 114.844 114.554 -0.022 0.000 2.922 38 T HA 0.427 4.777 4.350 -0.000 0.000 0.281 38 T C 0.417 175.115 174.700 -0.004 0.000 1.005 38 T CA -0.216 61.876 62.100 -0.014 0.000 0.982 38 T CB 1.791 70.648 68.868 -0.018 0.000 1.158 38 T HN 0.660 nan 8.240 nan 0.000 0.566 39 D N -0.676 119.722 120.400 -0.003 0.000 2.398 39 D HA 0.129 4.769 4.640 -0.000 0.000 0.210 39 D C 0.353 176.654 176.300 0.003 0.000 1.094 39 D CA -0.277 53.725 54.000 0.002 0.000 0.839 39 D CB -0.474 40.327 40.800 0.001 0.000 0.963 39 D HN 0.346 nan 8.370 nan 0.000 0.506 40 V N 1.082 120.996 119.914 -0.000 0.000 2.686 40 V HA 0.209 4.329 4.120 -0.000 0.000 0.295 40 V C 0.320 176.418 176.094 0.007 0.000 1.055 40 V CA -0.748 61.553 62.300 0.001 0.000 1.050 40 V CB 1.794 33.615 31.823 -0.004 0.000 0.984 40 V HN 0.111 nan 8.190 nan 0.000 0.482 41 V N 6.856 126.775 119.914 0.009 0.000 2.448 41 V HA 0.678 4.798 4.120 -0.000 0.000 0.295 41 V C -0.480 175.622 176.094 0.014 0.000 1.025 41 V CA -0.543 61.766 62.300 0.014 0.000 0.859 41 V CB 1.469 33.301 31.823 0.015 0.000 0.988 41 V HN 0.880 nan 8.190 nan 0.000 0.431 42 R N 4.954 125.465 120.500 0.018 0.000 2.532 42 R HA 0.479 4.819 4.340 -0.000 0.000 0.297 42 R C -0.523 175.790 176.300 0.021 0.000 0.984 42 R CA -0.464 55.645 56.100 0.016 0.000 0.884 42 R CB 1.660 31.968 30.300 0.014 0.000 1.182 42 R HN 0.852 nan 8.270 nan 0.000 0.442 43 E N 0.933 121.144 120.200 0.018 0.000 2.694 43 E HA -0.193 4.157 4.350 -0.000 0.000 0.272 43 E C 0.656 177.272 176.600 0.026 0.000 1.040 43 E CA 1.139 57.552 56.400 0.021 0.000 0.809 43 E CB -1.624 28.089 29.700 0.023 0.000 1.389 43 E HN 1.157 nan 8.360 nan 0.000 0.413 44 G N 0.031 108.845 108.800 0.023 0.000 2.186 44 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.266 44 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.266 44 G C 0.269 175.189 174.900 0.033 0.000 0.982 44 G CA 1.317 46.432 45.100 0.025 0.000 0.670 44 G HN 0.361 nan 8.290 nan 0.000 0.533 45 K N 0.280 120.703 120.400 0.038 0.000 2.324 45 K HA 0.477 4.797 4.320 -0.000 0.000 0.253 45 K C 0.933 177.562 176.600 0.048 0.000 0.932 45 K CA -1.208 55.110 56.287 0.051 0.000 0.799 45 K CB 0.948 33.489 32.500 0.069 0.000 1.154 45 K HN 0.397 nan 8.250 nan 0.000 0.425 46 R N 2.134 122.664 120.500 0.049 0.000 2.537 46 R HA 0.121 4.461 4.340 -0.000 0.000 0.280 46 R C -0.260 176.066 176.300 0.044 0.000 1.058 46 R CA -0.574 55.550 56.100 0.039 0.000 1.057 46 R CB 0.745 31.066 30.300 0.035 0.000 0.973 46 R HN 0.256 nan 8.270 nan 0.000 0.438 47 V N 4.658 124.587 119.914 0.025 0.000 2.488 47 V HA 0.296 4.416 4.120 -0.000 0.000 0.277 47 V C -0.553 175.530 176.094 -0.018 0.000 1.046 47 V CA -0.263 62.047 62.300 0.018 0.000 0.986 47 V CB 1.193 33.021 31.823 0.009 0.000 0.989 47 V HN 0.629 nan 8.190 nan 0.000 0.475 48 V N 6.443 126.326 119.914 -0.052 0.000 2.588 48 V HA 0.700 4.819 4.120 -0.000 0.000 0.304 48 V C 0.653 176.507 176.094 -0.400 0.000 1.042 48 V CA -0.055 62.115 62.300 -0.218 0.000 0.877 48 V CB 1.622 33.293 31.823 -0.254 0.000 0.996 48 V HN 1.064 nan 8.190 nan 0.000 0.425 49 G N 2.874 111.471 108.800 -0.337 0.000 2.377 49 G HA2 0.613 4.573 3.960 -0.000 0.000 0.299 49 G HA3 0.613 4.573 3.960 -0.000 0.000 0.299 49 G C -1.524 173.176 174.900 -0.334 0.000 1.150 49 G CA -0.118 44.854 45.100 -0.212 0.000 0.847 49 G HN 0.461 nan 8.290 nan 0.000 0.501 50 Y N -0.298 120.179 120.300 0.294 0.000 2.570 50 Y HA 0.776 5.326 4.550 -0.000 0.000 0.345 50 Y C 0.673 176.766 175.900 0.322 0.000 1.014 50 Y CA -0.460 57.803 58.100 0.272 0.000 1.063 50 Y CB 2.827 41.440 38.460 0.254 0.000 1.272 50 Y HN 0.913 nan 8.280 nan 0.000 0.477 51 G N 0.737 109.752 108.800 0.359 0.000 2.547 51 G HA2 0.600 4.560 3.960 -0.000 0.000 0.291 51 G HA3 0.600 4.560 3.960 -0.000 0.000 0.291 51 G C -2.157 172.846 174.900 0.172 0.000 1.471 51 G CA -0.872 44.336 45.100 0.181 0.000 0.798 51 G HN 0.653 nan 8.290 nan 0.000 0.504 52 F N -0.700 119.258 119.950 0.015 0.000 2.678 52 F HA 0.654 5.181 4.527 0.000 0.000 0.308 52 F C -0.639 175.115 175.800 -0.076 0.000 1.118 52 F CA -1.643 56.336 58.000 -0.034 0.000 0.959 52 F CB 1.285 40.271 39.000 -0.023 0.000 1.305 52 F HN 0.609 nan 8.300 nan 0.000 0.443 53 N N 1.196 119.970 118.700 0.124 0.000 2.508 53 N HA 0.317 5.057 4.740 -0.000 0.000 0.285 53 N C -0.581 175.016 175.510 0.144 0.000 1.144 53 N CA -0.397 52.666 53.050 0.023 0.000 0.978 53 N CB 1.691 40.164 38.487 -0.023 0.000 1.180 53 N HN 0.703 nan 8.380 nan 0.000 0.484 54 S N 0.802 116.579 115.700 0.129 0.000 2.587 54 S HA -0.018 4.451 4.470 -0.000 0.000 0.260 54 S C 0.716 175.351 174.600 0.059 0.000 1.353 54 S CA -0.702 57.620 58.200 0.203 0.000 0.995 54 S CB 0.005 63.408 63.200 0.338 0.000 0.912 54 S HN 0.805 nan 8.310 nan 0.000 0.568 55 N N 0.079 118.719 118.700 -0.101 0.000 2.444 55 N HA 0.277 5.017 4.740 -0.000 0.000 0.255 55 N C 0.946 176.433 175.510 -0.040 0.000 1.255 55 N CA 0.360 53.260 53.050 -0.249 0.000 0.933 55 N CB 0.452 38.381 38.487 -0.931 0.000 1.143 55 N HN 0.842 nan 8.380 nan 0.000 0.453 56 G N 0.684 109.382 108.800 -0.170 0.000 2.308 56 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.221 56 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.221 56 G C 0.825 175.515 174.900 -0.349 0.000 1.032 56 G CA -0.106 44.834 45.100 -0.267 0.000 0.623 56 G HN 0.581 nan 8.290 nan 0.000 0.506 57 R N -0.120 120.233 120.500 -0.244 0.000 2.397 57 R HA 0.490 4.830 4.340 -0.000 0.000 0.241 57 R C 0.339 176.632 176.300 -0.012 0.000 0.914 57 R CA -0.145 55.871 56.100 -0.139 0.000 1.071 57 R CB -0.418 29.789 30.300 -0.154 0.000 1.116 57 R HN 0.779 nan 8.270 nan 0.000 0.524 58 Y N -0.884 119.362 120.300 -0.089 0.000 2.507 58 Y HA -0.201 4.349 4.550 -0.000 0.000 0.021 58 Y C 1.119 176.975 175.900 -0.073 0.000 1.703 58 Y CA 0.489 58.543 58.100 -0.077 0.000 1.418 58 Y CB -1.223 37.193 38.460 -0.074 0.000 2.064 58 Y HN 0.229 nan 8.280 nan 0.000 0.254 59 G N 0.720 109.593 108.800 0.123 0.000 2.569 59 G HA2 0.448 4.407 3.960 -0.000 0.000 0.249 59 G HA3 0.448 4.407 3.960 -0.000 0.000 0.249 59 G C -0.248 174.672 174.900 0.033 0.000 1.216 59 G CA -0.568 44.556 45.100 0.040 0.000 0.845 59 G HN 0.417 nan 8.290 nan 0.000 0.568 60 Q N 0.970 120.777 119.800 0.011 0.000 2.217 60 Q HA 0.195 4.535 4.340 -0.000 0.000 0.340 60 Q C 1.654 177.670 176.000 0.026 0.000 0.893 60 Q CA -0.011 55.799 55.803 0.012 0.000 1.142 60 Q CB 0.740 29.473 28.738 -0.009 0.000 1.288 60 Q HN 0.712 nan 8.270 nan 0.000 0.426 61 G N 0.845 109.657 108.800 0.021 0.000 2.491 61 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 61 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 61 G C 1.264 176.182 174.900 0.029 0.000 1.180 61 G CA 1.099 46.213 45.100 0.024 0.000 0.774 61 G HN 0.517 nan 8.290 nan 0.000 0.562 62 G N 0.899 109.711 108.800 0.020 0.000 2.514 62 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 62 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 62 G C 1.848 176.769 174.900 0.035 0.000 1.198 62 G CA 0.965 46.075 45.100 0.017 0.000 0.780 62 G HN 0.425 nan 8.290 nan 0.000 0.565 63 L N 0.127 121.391 121.223 0.068 0.000 2.046 63 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 63 L C 2.932 179.930 176.870 0.214 0.000 1.077 63 L CA 0.742 55.670 54.840 0.146 0.000 0.747 63 L CB -0.382 41.816 42.059 0.232 0.000 0.896 63 L HN 0.231 nan 8.230 nan 0.000 0.432 64 I N -0.715 119.955 120.570 0.167 0.000 2.163 64 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 64 I C 2.742 178.924 176.117 0.107 0.000 1.085 64 I CA 1.365 62.760 61.300 0.159 0.000 1.347 64 I CB -0.292 37.762 38.000 0.090 0.000 1.044 64 I HN 0.229 nan 8.210 nan 0.000 0.408 65 R N 0.878 121.414 120.500 0.060 0.000 2.060 65 R HA -0.079 4.261 4.340 -0.000 0.000 0.218 65 R C 2.134 178.435 176.300 0.001 0.000 1.200 65 R CA 1.192 57.309 56.100 0.029 0.000 0.935 65 R CB -0.558 29.753 30.300 0.019 0.000 0.814 65 R HN 0.272 nan 8.270 nan 0.000 0.460 66 E N -0.024 120.168 120.200 -0.014 0.000 2.324 66 E HA -0.277 4.073 4.350 -0.000 0.000 0.205 66 E C 1.925 178.466 176.600 -0.098 0.000 1.031 66 E CA 1.255 57.628 56.400 -0.046 0.000 0.836 66 E CB 0.015 29.689 29.700 -0.043 0.000 0.742 66 E HN 0.233 nan 8.360 nan 0.000 0.491 67 R N -1.466 118.952 120.500 -0.136 0.000 3.749 67 R HA 0.072 4.412 4.340 -0.000 0.000 0.142 67 R C 1.711 177.784 176.300 -0.378 0.000 0.750 67 R CA 0.008 55.916 56.100 -0.321 0.000 1.004 67 R CB -0.094 29.880 30.300 -0.543 0.000 1.509 67 R HN 0.005 nan 8.270 nan 0.000 0.494 68 F N 1.489 121.422 119.950 -0.028 0.000 2.074 68 F HA 0.137 4.664 4.527 -0.000 0.000 0.293 68 F C 2.485 178.268 175.800 -0.028 0.000 1.116 68 F CA 1.467 59.446 58.000 -0.036 0.000 1.212 68 F CB -0.701 38.275 39.000 -0.040 0.000 0.998 68 F HN 0.198 nan 8.300 nan 0.000 0.471 69 A N -0.844 122.073 122.820 0.161 0.000 2.024 69 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 69 A C 2.330 179.938 177.584 0.041 0.000 1.164 69 A CA 1.855 53.945 52.037 0.088 0.000 0.643 69 A CB -1.142 17.902 19.000 0.073 0.000 0.806 69 A HN 0.366 nan 8.150 nan 0.000 0.451 70 S N -0.267 115.440 115.700 0.011 0.000 2.363 70 S HA -0.240 4.230 4.470 -0.000 0.000 0.218 70 S C 2.168 176.760 174.600 -0.013 0.000 1.035 70 S CA 1.642 59.834 58.200 -0.015 0.000 1.043 70 S CB -0.344 62.827 63.200 -0.050 0.000 0.986 70 S HN 0.651 nan 8.310 nan 0.000 0.423 71 R N 0.641 121.125 120.500 -0.026 0.000 2.112 71 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 71 R C 2.317 178.620 176.300 0.005 0.000 1.137 71 R CA 1.971 58.061 56.100 -0.017 0.000 0.944 71 R CB -0.773 29.513 30.300 -0.023 0.000 0.857 71 R HN 0.427 nan 8.270 nan 0.000 0.435 72 I N 0.538 121.122 120.570 0.024 0.000 2.181 72 I HA -0.295 3.875 4.170 -0.000 0.000 0.247 72 I C 2.059 178.185 176.117 0.015 0.000 1.081 72 I CA 1.630 62.946 61.300 0.026 0.000 1.340 72 I CB -0.742 37.282 38.000 0.040 0.000 1.036 72 I HN 0.180 nan 8.210 nan 0.000 0.417 73 L N 0.040 121.270 121.223 0.011 0.000 2.307 73 L HA -0.005 4.335 4.340 -0.000 0.000 0.211 73 L C 2.081 178.951 176.870 0.001 0.000 1.099 73 L CA 1.174 56.018 54.840 0.006 0.000 0.816 73 L CB -0.677 41.386 42.059 0.007 0.000 0.952 73 L HN 0.217 nan 8.230 nan 0.000 0.455 74 E N -0.189 120.009 120.200 -0.003 0.000 2.512 74 E HA 0.148 4.498 4.350 -0.000 0.000 0.195 74 E C 0.571 177.169 176.600 -0.004 0.000 1.083 74 E CA 0.013 56.409 56.400 -0.006 0.000 0.873 74 E CB 0.117 29.809 29.700 -0.013 0.000 0.897 74 E HN 0.380 nan 8.360 nan 0.000 0.514 75 A N 1.480 124.299 122.820 -0.001 0.000 2.279 75 A HA 0.141 4.461 4.320 -0.000 0.000 0.303 75 A C -0.194 177.390 177.584 0.000 0.000 1.108 75 A CA -0.668 51.370 52.037 0.001 0.000 0.830 75 A CB 0.713 19.716 19.000 0.005 0.000 1.106 75 A HN -0.005 nan 8.150 nan 0.000 0.493 76 D N 2.347 122.747 120.400 0.001 0.000 2.435 76 D HA 0.160 4.800 4.640 -0.000 0.000 0.230 76 D C -1.296 175.004 176.300 -0.001 0.000 1.215 76 D CA -1.924 52.076 54.000 -0.000 0.000 0.947 76 D CB 0.681 41.481 40.800 0.000 0.000 1.048 76 D HN 0.208 nan 8.370 nan 0.000 0.512 77 P HA -0.202 nan 4.420 nan 0.000 0.223 77 P C 1.034 178.331 177.300 -0.006 0.000 1.140 77 P CA 0.817 63.915 63.100 -0.005 0.000 0.783 77 P CB 0.371 32.068 31.700 -0.005 0.000 0.759 78 K N 0.273 120.671 120.400 -0.004 0.000 2.296 78 K HA -0.017 4.303 4.320 -0.000 0.000 0.200 78 K C 1.644 178.241 176.600 -0.004 0.000 1.048 78 K CA 0.806 57.090 56.287 -0.005 0.000 0.966 78 K CB 0.051 32.549 32.500 -0.003 0.000 0.754 78 K HN 0.084 nan 8.250 nan 0.000 0.466 79 K N 0.376 120.774 120.400 -0.002 0.000 2.410 79 K HA 0.154 4.474 4.320 -0.000 0.000 0.200 79 K C 0.393 176.993 176.600 0.000 0.000 1.023 79 K CA 0.026 56.313 56.287 0.000 0.000 1.149 79 K CB 0.587 33.090 32.500 0.004 0.000 0.859 79 K HN 0.087 nan 8.250 nan 0.000 0.514 80 L N 1.190 122.410 121.223 -0.006 0.000 3.014 80 L HA 0.311 4.651 4.340 -0.000 0.000 0.263 80 L C -0.273 176.582 176.870 -0.026 0.000 1.207 80 L CA -0.124 54.709 54.840 -0.011 0.000 1.017 80 L CB 0.204 42.257 42.059 -0.010 0.000 1.360 80 L HN 0.028 nan 8.230 nan 0.000 0.560 81 L N -0.280 120.929 121.223 -0.023 0.000 2.313 81 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 81 L C 0.083 176.934 176.870 -0.030 0.000 1.010 81 L CA -1.002 53.819 54.840 -0.030 0.000 0.814 81 L CB 1.202 43.247 42.059 -0.023 0.000 1.304 81 L HN 0.138 nan 8.230 nan 0.000 0.441 82 N N -0.379 118.299 118.700 -0.036 0.000 2.290 82 N HA 0.023 4.763 4.740 -0.000 0.000 0.269 82 N C 0.549 176.046 175.510 -0.021 0.000 1.295 82 N CA -0.438 52.593 53.050 -0.032 0.000 0.932 82 N CB 0.291 38.757 38.487 -0.036 0.000 1.128 82 N HN 0.459 nan 8.380 nan 0.000 0.532 83 E N -0.574 119.616 120.200 -0.017 0.000 2.038 83 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 83 E C 1.816 178.409 176.600 -0.011 0.000 1.000 83 E CA 1.916 58.309 56.400 -0.012 0.000 0.803 83 E CB -0.844 28.850 29.700 -0.010 0.000 0.750 83 E HN 0.725 nan 8.360 nan 0.000 0.448 84 A N -0.020 122.793 122.820 -0.011 0.000 2.070 84 A HA 0.023 4.343 4.320 -0.000 0.000 0.220 84 A C 1.876 179.454 177.584 -0.011 0.000 1.159 84 A CA 1.654 53.685 52.037 -0.010 0.000 0.656 84 A CB -0.573 18.421 19.000 -0.009 0.000 0.800 84 A HN 0.372 nan 8.150 nan 0.000 0.453 85 G N -0.039 108.753 108.800 -0.014 0.000 2.153 85 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.252 85 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.252 85 G C 0.239 175.130 174.900 -0.015 0.000 0.994 85 G CA 1.145 46.236 45.100 -0.014 0.000 0.698 85 G HN 0.907 nan 8.290 nan 0.000 0.521 86 D N -0.982 119.408 120.400 -0.016 0.000 2.369 86 D HA 0.295 4.935 4.640 -0.000 0.000 0.211 86 D C 0.679 176.967 176.300 -0.020 0.000 1.077 86 D CA 0.066 54.057 54.000 -0.015 0.000 0.842 86 D CB 0.410 41.203 40.800 -0.012 0.000 0.947 86 D HN 0.283 nan 8.370 nan 0.000 0.509 87 N N -0.290 118.393 118.700 -0.028 0.000 2.823 87 N HA 0.279 5.019 4.740 -0.000 0.000 0.251 87 N C -1.537 173.940 175.510 -0.055 0.000 1.392 87 N CA -0.631 52.395 53.050 -0.040 0.000 0.864 87 N CB 1.488 39.950 38.487 -0.042 0.000 1.481 87 N HN -0.065 nan 8.380 nan 0.000 0.508 88 L N 0.780 121.960 121.223 -0.073 0.000 2.439 88 L HA 0.221 4.560 4.340 -0.000 0.000 0.269 88 L C 0.373 177.162 176.870 -0.135 0.000 1.179 88 L CA -0.142 54.643 54.840 -0.092 0.000 0.828 88 L CB 0.379 42.377 42.059 -0.101 0.000 1.106 88 L HN 0.467 nan 8.230 nan 0.000 0.467 89 D N 3.512 123.838 120.400 -0.122 0.000 2.412 89 D HA 0.215 4.855 4.640 -0.000 0.000 0.224 89 D C -1.819 174.365 176.300 -0.194 0.000 1.093 89 D CA -2.071 51.842 54.000 -0.146 0.000 0.850 89 D CB 1.865 42.620 40.800 -0.076 0.000 1.046 89 D HN 0.141 nan 8.370 nan 0.000 0.507 90 P HA -0.158 nan 4.420 nan 0.000 0.215 90 P C 0.824 178.059 177.300 -0.107 0.000 1.163 90 P CA 1.100 63.908 63.100 -0.485 0.000 0.894 90 P CB 0.369 31.298 31.700 -1.286 0.000 0.791 91 D N -0.691 119.680 120.400 -0.048 0.000 2.178 91 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 91 D C 1.752 178.136 176.300 0.141 0.000 0.980 91 D CA 1.116 55.165 54.000 0.081 0.000 0.842 91 D CB -0.225 40.592 40.800 0.029 0.000 0.948 91 D HN 0.318 nan 8.370 nan 0.000 0.472 92 K N 0.457 120.894 120.400 0.061 0.000 2.103 92 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 92 K C 2.247 178.900 176.600 0.089 0.000 1.052 92 K CA 0.385 56.713 56.287 0.068 0.000 0.945 92 K CB 0.138 32.650 32.500 0.020 0.000 0.722 92 K HN -0.019 nan 8.250 nan 0.000 0.443 93 V N 0.162 120.119 119.914 0.071 0.000 2.358 93 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 93 V C 1.900 178.077 176.094 0.139 0.000 1.047 93 V CA 1.520 63.863 62.300 0.071 0.000 1.035 93 V CB -0.495 31.344 31.823 0.027 0.000 0.658 93 V HN 0.449 nan 8.190 nan 0.000 0.452 94 W N 1.040 122.355 121.300 0.025 0.000 2.333 94 W HA -0.239 4.421 4.660 -0.000 0.000 0.316 94 W C 2.545 179.108 176.519 0.073 0.000 1.215 94 W CA 2.494 59.880 57.345 0.068 0.000 1.278 94 W CB -0.418 29.093 29.460 0.086 0.000 1.154 94 W HN 0.188 nan 8.180 nan 0.000 0.486 95 A N 0.451 123.507 122.820 0.394 0.000 1.940 95 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 95 A C 2.038 179.661 177.584 0.065 0.000 1.176 95 A CA 2.664 54.847 52.037 0.244 0.000 0.631 95 A CB -1.559 17.578 19.000 0.228 0.000 0.814 95 A HN 0.433 nan 8.150 nan 0.000 0.446 96 A N 0.551 123.408 122.820 0.062 0.000 1.883 96 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 96 A C 2.269 179.857 177.584 0.006 0.000 1.186 96 A CA 2.080 54.135 52.037 0.029 0.000 0.624 96 A CB -0.678 18.342 19.000 0.034 0.000 0.822 96 A HN 0.855 nan 8.150 nan 0.000 0.444 97 M N -3.160 116.433 119.600 -0.011 0.000 2.595 97 M HA 0.233 4.713 4.480 -0.000 0.000 0.248 97 M C 1.061 177.409 176.300 0.079 0.000 1.119 97 M CA 0.970 56.304 55.300 0.058 0.000 1.079 97 M CB 0.009 32.678 32.600 0.116 0.000 1.472 97 M HN 0.114 nan 8.290 nan 0.000 0.501 98 M N 2.138 121.662 119.600 -0.128 0.000 2.431 98 M HA 0.379 4.859 4.480 -0.000 0.000 0.237 98 M C 0.585 176.861 176.300 -0.041 0.000 1.130 98 M CA -0.389 54.821 55.300 -0.149 0.000 1.002 98 M CB -0.615 31.654 32.600 -0.552 0.000 1.524 98 M HN 0.416 nan 8.290 nan 0.000 0.482 99 I N -0.433 120.125 120.570 -0.020 0.000 2.692 99 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 99 I C 0.192 176.299 176.117 -0.017 0.000 1.159 99 I CA -0.013 61.282 61.300 -0.008 0.000 1.423 99 I CB 0.217 38.213 38.000 -0.007 0.000 1.380 99 I HN 0.284 nan 8.210 nan 0.000 0.580 100 N N 2.194 120.889 118.700 -0.009 0.000 2.776 100 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 100 N C -0.812 174.690 175.510 -0.013 0.000 1.112 100 N CA 0.920 53.961 53.050 -0.017 0.000 0.733 100 N CB -0.981 37.484 38.487 -0.036 0.000 1.097 100 N HN 0.718 nan 8.380 nan 0.000 0.558 101 E N 0.955 121.163 120.200 0.014 0.000 2.129 101 E HA 0.264 4.614 4.350 -0.000 0.000 0.268 101 E C 0.327 176.951 176.600 0.041 0.000 0.900 101 E CA -0.355 56.072 56.400 0.046 0.000 0.755 101 E CB 1.301 31.065 29.700 0.106 0.000 1.117 101 E HN 0.140 nan 8.360 nan 0.000 0.410 102 K N 3.247 123.664 120.400 0.029 0.000 2.258 102 K HA 0.210 4.530 4.320 -0.000 0.000 0.264 102 K C -1.804 174.804 176.600 0.013 0.000 1.007 102 K CA -1.208 55.091 56.287 0.019 0.000 0.941 102 K CB 0.152 32.655 32.500 0.006 0.000 0.966 102 K HN 0.311 nan 8.250 nan 0.000 0.480 103 P HA 0.040 nan 4.420 nan 0.000 0.271 103 P C 0.275 177.521 177.300 -0.090 0.000 1.233 103 P CA 0.021 63.118 63.100 -0.004 0.000 0.789 103 P CB 0.441 32.156 31.700 0.025 0.000 0.951 104 G N -0.194 108.481 108.800 -0.209 0.000 2.796 104 G HA2 0.192 4.152 3.960 -0.000 0.000 0.226 104 G HA3 0.192 4.152 3.960 -0.000 0.000 0.226 104 G C 0.410 175.047 174.900 -0.438 0.000 1.381 104 G CA 0.305 45.221 45.100 -0.307 0.000 0.867 104 G HN 1.261 nan 8.290 nan 0.000 0.552 105 G N -1.554 107.099 108.800 -0.246 0.000 2.338 105 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.296 105 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.296 105 G C 0.321 175.175 174.900 -0.077 0.000 1.040 105 G CA 1.043 46.074 45.100 -0.115 0.000 1.004 105 G HN 1.648 nan 8.290 nan 0.000 0.509 106 H N 0.258 119.446 119.070 0.197 0.000 2.966 106 H HA 0.465 5.021 4.556 -0.000 0.000 0.217 106 H C 1.073 176.544 175.328 0.238 0.000 1.906 106 H CA 0.765 56.986 56.048 0.288 0.000 1.351 106 H CB 0.112 30.092 29.762 0.363 0.000 1.722 106 H HN 0.687 nan 8.280 nan 0.000 0.562 107 G N -0.113 108.804 108.800 0.195 0.000 2.701 107 G HA2 0.383 4.343 3.960 -0.000 0.000 0.300 107 G HA3 0.383 4.343 3.960 -0.000 0.000 0.300 107 G C -0.159 174.716 174.900 -0.041 0.000 1.410 107 G CA -0.427 44.715 45.100 0.070 0.000 1.014 107 G HN 0.205 nan 8.290 nan 0.000 0.509 108 E N -0.587 119.509 120.200 -0.173 0.000 4.030 108 E HA -0.314 4.036 4.350 -0.000 0.000 0.184 108 E C 2.175 178.677 176.600 -0.163 0.000 1.169 108 E CA 2.508 58.828 56.400 -0.135 0.000 2.421 108 E CB -0.941 28.739 29.700 -0.033 0.000 1.757 108 E HN 0.758 nan 8.360 nan 0.000 0.445 109 R N 1.262 121.715 120.500 -0.079 0.000 2.152 109 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 109 R C 1.954 177.976 176.300 -0.462 0.000 1.117 109 R CA 2.187 58.224 56.100 -0.106 0.000 0.981 109 R CB -0.535 29.882 30.300 0.196 0.000 0.870 109 R HN 0.375 nan 8.270 nan 0.000 0.451 110 S N 0.461 115.784 115.700 -0.627 0.000 2.423 110 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 110 S C 1.960 176.134 174.600 -0.710 0.000 1.014 110 S CA 0.917 58.341 58.200 -1.293 0.000 0.965 110 S CB -0.130 62.409 63.200 -1.102 0.000 0.785 110 S HN 0.178 nan 8.310 nan 0.000 0.495 111 V N 2.020 121.636 119.914 -0.498 0.000 2.407 111 V HA 0.066 4.186 4.120 -0.000 0.000 0.245 111 V C 3.085 179.033 176.094 -0.243 0.000 1.041 111 V CA 1.272 63.368 62.300 -0.339 0.000 1.040 111 V CB -1.350 30.294 31.823 -0.298 0.000 0.671 111 V HN 0.626 nan 8.190 nan 0.000 0.455 112 A N 0.260 122.927 122.820 -0.255 0.000 1.858 112 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 112 A C 2.382 179.814 177.584 -0.253 0.000 1.190 112 A CA 2.191 54.112 52.037 -0.194 0.000 0.617 112 A CB -0.805 18.116 19.000 -0.131 0.000 0.827 112 A HN 0.303 nan 8.150 nan 0.000 0.443 113 V N 0.083 119.722 119.914 -0.459 0.000 2.343 113 V HA -0.180 3.939 4.120 -0.000 0.000 0.247 113 V C 2.812 178.867 176.094 -0.065 0.000 1.051 113 V CA 1.941 64.037 62.300 -0.340 0.000 1.036 113 V CB -1.536 30.058 31.823 -0.382 0.000 0.654 113 V HN 0.635 nan 8.190 nan 0.000 0.451 114 G N -1.015 107.734 108.800 -0.084 0.000 2.440 114 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.218 114 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.218 114 G C 1.793 176.699 174.900 0.009 0.000 1.154 114 G CA 1.601 46.713 45.100 0.020 0.000 0.767 114 G HN 0.451 nan 8.290 nan 0.000 0.552 115 T N 0.166 114.694 114.554 -0.044 0.000 2.904 115 T HA 0.045 4.395 4.350 -0.000 0.000 0.267 115 T C 2.436 177.155 174.700 0.031 0.000 1.059 115 T CA 0.862 62.944 62.100 -0.031 0.000 1.137 115 T CB -0.208 68.640 68.868 -0.033 0.000 0.879 115 T HN 0.264 nan 8.240 nan 0.000 0.467 116 I N 1.300 121.893 120.570 0.037 0.000 2.252 116 I HA -0.104 4.066 4.170 -0.000 0.000 0.245 116 I C 2.571 178.762 176.117 0.123 0.000 1.102 116 I CA 1.584 62.926 61.300 0.070 0.000 1.385 116 I CB -0.406 37.624 38.000 0.050 0.000 1.064 116 I HN 0.388 nan 8.210 nan 0.000 0.414 117 D N 1.215 121.718 120.400 0.172 0.000 2.149 117 D HA -0.275 4.365 4.640 -0.000 0.000 0.198 117 D C 2.247 178.760 176.300 0.354 0.000 0.990 117 D CA 1.505 55.692 54.000 0.311 0.000 0.839 117 D CB -0.013 41.038 40.800 0.420 0.000 0.948 117 D HN 0.302 nan 8.370 nan 0.000 0.460 118 M N 0.470 120.198 119.600 0.214 0.000 2.080 118 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 118 M C 2.281 178.718 176.300 0.228 0.000 1.068 118 M CA 2.070 57.475 55.300 0.175 0.000 1.109 118 M CB -0.108 32.510 32.600 0.030 0.000 1.342 118 M HN 0.091 nan 8.290 nan 0.000 0.405 119 A N -0.496 122.437 122.820 0.188 0.000 1.902 119 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 119 A C 2.034 179.696 177.584 0.129 0.000 1.181 119 A CA 1.800 53.937 52.037 0.166 0.000 0.623 119 A CB -1.126 17.946 19.000 0.119 0.000 0.818 119 A HN 0.434 nan 8.150 nan 0.000 0.443 120 V N -2.079 117.907 119.914 0.121 0.000 2.287 120 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 120 V C 2.278 178.379 176.094 0.012 0.000 1.053 120 V CA 2.038 64.356 62.300 0.031 0.000 1.027 120 V CB -1.059 30.755 31.823 -0.015 0.000 0.646 120 V HN 0.801 nan 8.190 nan 0.000 0.447 121 W N 0.226 121.556 121.300 0.050 0.000 2.402 121 W HA -0.130 4.530 4.660 -0.000 0.000 0.286 121 W C 2.343 178.874 176.519 0.021 0.000 1.221 121 W CA 1.522 58.888 57.345 0.036 0.000 1.257 121 W CB -0.448 29.033 29.460 0.036 0.000 1.120 121 W HN 0.319 nan 8.180 nan 0.000 0.551 122 D N -0.117 120.431 120.400 0.246 0.000 2.097 122 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 122 D C 2.194 178.551 176.300 0.094 0.000 0.989 122 D CA 2.121 56.214 54.000 0.154 0.000 0.827 122 D CB -0.454 40.456 40.800 0.185 0.000 0.966 122 D HN -0.008 nan 8.370 nan 0.000 0.456 123 A N -0.060 122.795 122.820 0.058 0.000 1.858 123 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 123 A C 2.591 180.177 177.584 0.003 0.000 1.190 123 A CA 1.798 53.840 52.037 0.009 0.000 0.617 123 A CB -0.990 17.998 19.000 -0.020 0.000 0.827 123 A HN 0.196 nan 8.150 nan 0.000 0.443 124 V N 0.026 119.931 119.914 -0.014 0.000 2.282 124 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 124 V C 3.059 179.159 176.094 0.011 0.000 1.057 124 V CA 2.200 64.477 62.300 -0.038 0.000 1.032 124 V CB -1.336 30.407 31.823 -0.133 0.000 0.645 124 V HN 0.636 nan 8.190 nan 0.000 0.447 125 A N -0.518 122.340 122.820 0.062 0.000 1.933 125 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 125 A C 2.296 179.890 177.584 0.017 0.000 1.175 125 A CA 1.966 54.035 52.037 0.053 0.000 0.628 125 A CB -0.421 18.621 19.000 0.070 0.000 0.814 125 A HN 0.566 nan 8.150 nan 0.000 0.444 126 K N -0.434 119.978 120.400 0.021 0.000 2.057 126 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 126 K C 1.735 178.338 176.600 0.004 0.000 1.050 126 K CA 1.457 57.751 56.287 0.013 0.000 0.935 126 K CB -0.337 32.177 32.500 0.023 0.000 0.715 126 K HN 0.515 nan 8.250 nan 0.000 0.439 127 I N 0.856 121.426 120.570 0.000 0.000 2.361 127 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 127 I C 2.124 178.237 176.117 -0.007 0.000 1.133 127 I CA 0.895 62.192 61.300 -0.006 0.000 1.413 127 I CB -0.195 37.796 38.000 -0.015 0.000 1.073 127 I HN 0.139 nan 8.210 nan 0.000 0.424 128 A N 0.210 123.026 122.820 -0.006 0.000 2.218 128 A HA 0.308 4.628 4.320 -0.000 0.000 0.209 128 A C 1.825 179.403 177.584 -0.011 0.000 1.168 128 A CA 0.672 52.705 52.037 -0.007 0.000 0.804 128 A CB -0.486 18.513 19.000 -0.002 0.000 0.834 128 A HN 0.518 nan 8.150 nan 0.000 0.482 129 G N -0.300 108.493 108.800 -0.012 0.000 2.198 129 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 129 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 129 G C 0.054 174.933 174.900 -0.035 0.000 1.025 129 G CA 0.900 45.989 45.100 -0.017 0.000 0.769 129 G HN 0.628 nan 8.290 nan 0.000 0.507 130 K N -0.492 119.880 120.400 -0.047 0.000 2.400 130 K HA 0.550 4.870 4.320 -0.000 0.000 0.246 130 K C -3.028 173.493 176.600 -0.131 0.000 0.995 130 K CA -2.386 53.846 56.287 -0.092 0.000 0.840 130 K CB 2.423 34.868 32.500 -0.091 0.000 1.293 130 K HN -0.100 nan 8.250 nan 0.000 0.445 131 P HA 0.025 nan 4.420 nan 0.000 0.276 131 P C 0.447 177.554 177.300 -0.322 0.000 1.230 131 P CA -0.391 62.512 63.100 -0.329 0.000 0.776 131 P CB 0.582 31.886 31.700 -0.660 0.000 0.888 132 L N 5.202 126.352 121.223 -0.122 0.000 2.034 132 L HA -0.228 4.112 4.340 -0.000 0.000 0.217 132 L C 1.828 178.686 176.870 -0.020 0.000 1.077 132 L CA 2.170 57.001 54.840 -0.015 0.000 0.769 132 L CB -1.604 40.482 42.059 0.044 0.000 0.890 132 L HN 0.445 nan 8.230 nan 0.000 0.435 133 F N -1.226 118.715 119.950 -0.016 0.000 2.216 133 F HA -0.083 4.443 4.527 -0.000 0.000 0.300 133 F C 2.218 178.019 175.800 0.003 0.000 1.085 133 F CA 0.933 58.919 58.000 -0.023 0.000 1.326 133 F CB -0.910 38.074 39.000 -0.027 0.000 1.027 133 F HN -0.060 nan 8.300 nan 0.000 0.497 134 R N 0.885 121.051 120.500 -0.556 0.000 2.073 134 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 134 R C 2.246 178.494 176.300 -0.087 0.000 1.120 134 R CA 1.182 57.103 56.100 -0.299 0.000 0.967 134 R CB -1.300 28.738 30.300 -0.438 0.000 0.862 134 R HN 0.407 nan 8.270 nan 0.000 0.436 135 L N 1.161 122.337 121.223 -0.078 0.000 2.083 135 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 135 L C 2.133 179.068 176.870 0.107 0.000 1.083 135 L CA 1.453 56.311 54.840 0.030 0.000 0.752 135 L CB -0.526 41.571 42.059 0.064 0.000 0.899 135 L HN 0.094 nan 8.230 nan 0.000 0.433 136 L N -0.989 120.294 121.223 0.101 0.000 2.005 136 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 136 L C 2.636 179.601 176.870 0.157 0.000 1.072 136 L CA 1.329 56.244 54.840 0.125 0.000 0.744 136 L CB -0.713 41.349 42.059 0.005 0.000 0.895 136 L HN 0.386 nan 8.230 nan 0.000 0.433 137 A N -0.382 122.501 122.820 0.106 0.000 1.908 137 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 137 A C 2.087 179.753 177.584 0.136 0.000 1.181 137 A CA 1.927 54.031 52.037 0.112 0.000 0.627 137 A CB -0.555 18.511 19.000 0.110 0.000 0.818 137 A HN 0.477 nan 8.150 nan 0.000 0.445 138 E N -0.627 119.637 120.200 0.107 0.000 2.023 138 E HA -0.230 4.119 4.350 -0.000 0.000 0.196 138 E C 2.299 178.963 176.600 0.106 0.000 1.003 138 E CA 1.440 57.892 56.400 0.088 0.000 0.809 138 E CB -0.207 29.528 29.700 0.059 0.000 0.755 138 E HN 0.557 nan 8.360 nan 0.000 0.449 139 R N -0.309 120.275 120.500 0.141 0.000 2.170 139 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 139 R C 1.673 178.000 176.300 0.044 0.000 1.145 139 R CA 1.254 57.422 56.100 0.114 0.000 0.984 139 R CB -0.219 30.189 30.300 0.180 0.000 0.869 139 R HN 0.280 nan 8.270 nan 0.000 0.455 140 H N -1.398 117.703 119.070 0.052 0.000 2.551 140 H HA 0.221 4.777 4.556 -0.000 0.000 0.271 140 H C 0.783 176.133 175.328 0.037 0.000 0.984 140 H CA 0.548 56.621 56.048 0.043 0.000 1.164 140 H CB 0.879 30.667 29.762 0.044 0.000 1.437 140 H HN 0.360 nan 8.280 nan 0.000 0.550 141 G N 1.023 109.898 108.800 0.125 0.000 2.272 141 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.280 141 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.280 141 G C 0.062 175.015 174.900 0.088 0.000 1.067 141 G CA 0.511 45.660 45.100 0.082 0.000 0.902 141 G HN 0.553 nan 8.290 nan 0.000 0.500 142 V N -4.597 115.378 119.914 0.102 0.000 3.160 142 V HA 0.910 5.030 4.120 -0.000 0.000 0.310 142 V C -0.449 175.691 176.094 0.078 0.000 1.181 142 V CA -1.962 60.388 62.300 0.084 0.000 1.047 142 V CB 2.187 34.063 31.823 0.088 0.000 1.068 142 V HN 0.086 nan 8.190 nan 0.000 0.441 143 K N 2.246 122.687 120.400 0.069 0.000 2.266 143 K HA 0.697 5.017 4.320 -0.000 0.000 0.274 143 K C 0.392 177.044 176.600 0.086 0.000 1.090 143 K CA 0.142 56.472 56.287 0.072 0.000 0.925 143 K CB 0.939 33.474 32.500 0.059 0.000 1.225 143 K HN 1.165 nan 8.250 nan 0.000 0.458 144 A N 3.445 126.336 122.820 0.118 0.000 2.567 144 A HA -0.053 4.267 4.320 -0.000 0.000 0.236 144 A C 0.393 178.052 177.584 0.125 0.000 1.088 144 A CA 0.205 52.337 52.037 0.158 0.000 0.776 144 A CB 0.080 19.268 19.000 0.312 0.000 1.033 144 A HN 0.750 nan 8.150 nan 0.000 0.513 145 N N 0.560 119.304 118.700 0.072 0.000 2.346 145 N HA 0.389 5.129 4.740 -0.000 0.000 0.289 145 N C -2.442 173.010 175.510 -0.097 0.000 1.027 145 N CA -1.832 51.228 53.050 0.017 0.000 0.864 145 N CB 2.097 40.597 38.487 0.023 0.000 1.370 145 N HN 0.100 nan 8.380 nan 0.000 0.481 146 P HA -0.013 nan 4.420 nan 0.000 0.213 146 P C -0.093 177.107 177.300 -0.166 0.000 1.170 146 P CA 0.851 63.823 63.100 -0.213 0.000 0.889 146 P CB 0.242 31.900 31.700 -0.070 0.000 0.782 147 R N 0.605 121.068 120.500 -0.063 0.000 2.473 147 R HA 0.182 4.522 4.340 -0.000 0.000 0.315 147 R C -1.058 175.284 176.300 0.070 0.000 0.972 147 R CA 0.275 56.377 56.100 0.004 0.000 1.047 147 R CB -0.382 29.924 30.300 0.009 0.000 0.932 147 R HN -0.086 nan 8.270 nan 0.000 0.411 148 V N 6.702 126.663 119.914 0.078 0.000 2.540 148 V HA 0.249 4.369 4.120 -0.000 0.000 0.302 148 V C -0.386 175.761 176.094 0.089 0.000 1.035 148 V CA -0.897 61.459 62.300 0.093 0.000 0.873 148 V CB 1.414 33.231 31.823 -0.010 0.000 0.992 148 V HN 0.633 nan 8.190 nan 0.000 0.428 149 F N 6.728 126.629 119.950 -0.083 0.000 2.484 149 F HA 0.595 5.122 4.527 0.000 0.000 0.360 149 F C 0.006 175.705 175.800 -0.168 0.000 1.101 149 F CA 0.008 57.756 58.000 -0.421 0.000 1.251 149 F CB 0.940 39.754 39.000 -0.312 0.000 1.132 149 F HN 0.396 nan 8.300 nan 0.000 0.570 150 V N 4.520 123.787 119.914 -1.078 0.000 2.888 150 V HA 0.606 4.726 4.120 -0.000 0.000 0.309 150 V C -1.571 174.047 176.094 -0.793 0.000 1.114 150 V CA -1.026 60.841 62.300 -0.723 0.000 0.940 150 V CB 1.084 32.828 31.823 -0.133 0.000 1.021 150 V HN 0.906 nan 8.190 nan 0.000 0.426 151 Y N 1.852 121.752 120.300 -0.667 0.000 2.536 151 Y HA 0.966 5.516 4.550 0.000 0.000 0.347 151 Y C -0.072 175.428 175.900 -0.667 0.000 1.000 151 Y CA -1.051 56.709 58.100 -0.568 0.000 1.051 151 Y CB 1.787 39.917 38.460 -0.549 0.000 1.259 151 Y HN 1.065 nan 8.280 nan 0.000 0.468 152 A N 2.307 124.596 122.820 -0.885 0.000 2.289 152 A HA 0.775 5.095 4.320 -0.000 0.000 0.298 152 A C -0.427 176.704 177.584 -0.755 0.000 1.208 152 A CA -0.191 51.080 52.037 -1.278 0.000 0.845 152 A CB -0.469 17.435 19.000 -1.826 0.000 1.125 152 A HN 1.289 nan 8.150 nan 0.000 0.517 153 A N 2.442 124.901 122.820 -0.602 0.000 2.271 153 A HA 0.833 5.153 4.320 -0.000 0.000 0.317 153 A C 0.572 178.138 177.584 -0.031 0.000 1.245 153 A CA 0.269 52.209 52.037 -0.161 0.000 0.857 153 A CB 0.730 19.759 19.000 0.049 0.000 1.175 153 A HN 1.973 nan 8.150 nan 0.000 0.512 154 G N 0.470 109.257 108.800 -0.021 0.000 2.929 154 G HA2 0.548 4.508 3.960 -0.000 0.000 0.123 154 G HA3 0.548 4.508 3.960 -0.000 0.000 0.123 154 G C 0.649 175.528 174.900 -0.035 0.000 1.212 154 G CA 0.595 45.782 45.100 0.145 0.000 1.238 154 G HN 2.159 nan 8.290 nan 0.000 0.617 155 G N -0.515 108.327 108.800 0.069 0.000 2.295 155 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.287 155 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.287 155 G C 0.142 174.922 174.900 -0.200 0.000 1.055 155 G CA 0.820 45.880 45.100 -0.066 0.000 0.922 155 G HN 0.724 nan 8.290 nan 0.000 0.503 156 Y N -1.445 118.803 120.300 -0.088 0.000 2.299 156 Y HA 0.513 5.063 4.550 0.000 0.000 0.335 156 Y C 1.046 176.899 175.900 -0.078 0.000 1.287 156 Y CA -0.375 57.682 58.100 -0.072 0.000 1.424 156 Y CB 0.521 38.974 38.460 -0.013 0.000 1.326 156 Y HN 0.226 nan 8.280 nan 0.000 0.567 157 Y N 0.950 121.421 120.300 0.285 0.000 2.316 157 Y HA 0.253 4.802 4.550 -0.000 0.000 0.331 157 Y C -0.626 175.433 175.900 0.266 0.000 1.083 157 Y CA -0.306 57.923 58.100 0.216 0.000 1.206 157 Y CB 0.292 38.852 38.460 0.166 0.000 1.195 157 Y HN 0.421 nan 8.280 nan 0.000 0.497 158 Y N 5.165 125.592 120.300 0.212 0.000 2.477 158 Y HA 0.454 5.003 4.550 -0.000 0.000 0.347 158 Y C -2.452 173.509 175.900 0.103 0.000 0.981 158 Y CA -3.063 55.110 58.100 0.122 0.000 1.033 158 Y CB 1.964 40.460 38.460 0.060 0.000 1.245 158 Y HN 0.419 nan 8.280 nan 0.000 0.455 159 P HA 0.148 nan 4.420 nan 0.000 0.262 159 P C 0.485 177.822 177.300 0.062 0.000 1.199 159 P CA 1.503 64.550 63.100 -0.088 0.000 0.763 159 P CB 0.583 32.157 31.700 -0.211 0.000 0.790 160 G N 2.418 111.272 108.800 0.090 0.000 2.159 160 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.256 160 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.256 160 G C 0.168 175.148 174.900 0.132 0.000 0.977 160 G CA 0.115 45.277 45.100 0.103 0.000 0.652 160 G HN 0.716 nan 8.290 nan 0.000 0.531 161 K N 0.817 121.323 120.400 0.177 0.000 2.276 161 K HA 0.559 4.879 4.320 -0.000 0.000 0.285 161 K C 0.985 177.647 176.600 0.103 0.000 1.062 161 K CA 0.225 56.599 56.287 0.146 0.000 0.918 161 K CB 0.261 32.879 32.500 0.196 0.000 1.055 161 K HN 0.291 nan 8.250 nan 0.000 0.477 162 G N 2.677 111.515 108.800 0.063 0.000 2.705 162 G HA2 0.222 4.182 3.960 -0.000 0.000 0.299 162 G HA3 0.222 4.182 3.960 -0.000 0.000 0.299 162 G C 0.820 175.737 174.900 0.029 0.000 1.315 162 G CA -0.774 44.356 45.100 0.050 0.000 1.045 162 G HN 0.633 nan 8.290 nan 0.000 0.517 163 L N 0.367 121.604 121.223 0.023 0.000 2.079 163 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 163 L C 3.295 180.162 176.870 -0.005 0.000 1.081 163 L CA 1.906 56.751 54.840 0.007 0.000 0.752 163 L CB -0.669 41.395 42.059 0.008 0.000 0.896 163 L HN 0.681 nan 8.230 nan 0.000 0.433 164 S N 0.287 115.985 115.700 -0.003 0.000 2.365 164 S HA -0.300 4.170 4.470 -0.000 0.000 0.221 164 S C 1.946 176.531 174.600 -0.026 0.000 1.037 164 S CA 1.645 59.837 58.200 -0.012 0.000 1.060 164 S CB -0.661 62.535 63.200 -0.007 0.000 0.974 164 S HN 0.329 nan 8.310 nan 0.000 0.427 165 M N 1.049 120.634 119.600 -0.025 0.000 2.117 165 M HA 0.030 4.510 4.480 -0.000 0.000 0.262 165 M C 2.459 178.722 176.300 -0.062 0.000 1.065 165 M CA 1.360 56.632 55.300 -0.047 0.000 1.114 165 M CB -0.586 31.990 32.600 -0.039 0.000 1.361 165 M HN 0.322 nan 8.290 nan 0.000 0.408 166 L N 0.009 121.207 121.223 -0.041 0.000 1.990 166 L HA -0.302 4.038 4.340 -0.000 0.000 0.213 166 L C 2.804 179.639 176.870 -0.059 0.000 1.072 166 L CA 1.623 56.435 54.840 -0.047 0.000 0.755 166 L CB -0.357 41.681 42.059 -0.035 0.000 0.889 166 L HN 0.305 nan 8.230 nan 0.000 0.432 167 R N -0.519 119.952 120.500 -0.049 0.000 2.096 167 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 167 R C 2.127 178.383 176.300 -0.074 0.000 1.139 167 R CA 1.537 57.608 56.100 -0.049 0.000 0.952 167 R CB -0.998 29.280 30.300 -0.036 0.000 0.854 167 R HN 0.556 nan 8.270 nan 0.000 0.436 168 G N 1.038 109.787 108.800 -0.085 0.000 2.459 168 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 168 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 168 G C 1.296 176.085 174.900 -0.185 0.000 1.183 168 G CA 0.977 46.010 45.100 -0.112 0.000 0.776 168 G HN 0.476 nan 8.290 nan 0.000 0.552 169 E N -0.395 119.674 120.200 -0.219 0.000 2.049 169 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 169 E C 2.572 178.816 176.600 -0.594 0.000 1.007 169 E CA 1.487 57.650 56.400 -0.395 0.000 0.809 169 E CB -0.171 29.376 29.700 -0.256 0.000 0.749 169 E HN 0.282 nan 8.360 nan 0.000 0.450 170 M N 0.427 119.878 119.600 -0.248 0.000 2.086 170 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 170 M C 2.442 178.698 176.300 -0.073 0.000 1.067 170 M CA 1.469 56.736 55.300 -0.055 0.000 1.116 170 M CB -1.256 31.359 32.600 0.025 0.000 1.348 170 M HN 0.068 nan 8.290 nan 0.000 0.407 171 R N 0.777 121.221 120.500 -0.093 0.000 2.105 171 R HA -0.084 4.256 4.340 -0.000 0.000 0.239 171 R C 2.170 178.425 176.300 -0.076 0.000 1.135 171 R CA 2.080 58.146 56.100 -0.057 0.000 0.967 171 R CB -1.433 28.832 30.300 -0.057 0.000 0.861 171 R HN 0.436 nan 8.270 nan 0.000 0.442 172 G N -0.903 107.783 108.800 -0.190 0.000 2.440 172 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 172 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 172 G C 0.990 175.844 174.900 -0.077 0.000 1.154 172 G CA 1.060 46.043 45.100 -0.195 0.000 0.767 172 G HN 0.379 nan 8.290 nan 0.000 0.552 173 Y N 0.136 120.466 120.300 0.050 0.000 2.163 173 Y HA 0.059 4.609 4.550 -0.000 0.000 0.288 173 Y C 2.724 178.747 175.900 0.204 0.000 1.136 173 Y CA 0.239 58.425 58.100 0.144 0.000 1.147 173 Y CB -0.925 37.540 38.460 0.009 0.000 0.987 173 Y HN 0.047 nan 8.280 nan 0.000 0.509 174 L N 0.150 121.518 121.223 0.242 0.000 2.079 174 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 174 L C 1.880 178.801 176.870 0.086 0.000 1.081 174 L CA 1.728 56.656 54.840 0.147 0.000 0.752 174 L CB -0.890 41.217 42.059 0.080 0.000 0.896 174 L HN 0.142 nan 8.230 nan 0.000 0.433 175 D N -0.547 119.891 120.400 0.063 0.000 2.221 175 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 175 D C 2.124 178.437 176.300 0.022 0.000 0.982 175 D CA 0.951 54.967 54.000 0.026 0.000 0.857 175 D CB -0.062 40.742 40.800 0.006 0.000 0.934 175 D HN 0.315 nan 8.370 nan 0.000 0.475 176 R N -0.779 119.761 120.500 0.066 0.000 2.317 176 R HA 0.218 4.558 4.340 -0.000 0.000 0.208 176 R C 0.962 177.157 176.300 -0.175 0.000 0.914 176 R CA 0.497 56.601 56.100 0.007 0.000 1.060 176 R CB 0.642 31.026 30.300 0.141 0.000 1.015 176 R HN 0.133 nan 8.270 nan 0.000 0.498 177 G N 0.064 108.778 108.800 -0.143 0.000 2.135 177 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.183 177 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.183 177 G C -0.609 174.093 174.900 -0.329 0.000 1.004 177 G CA -0.625 44.330 45.100 -0.241 0.000 0.677 177 G HN 0.193 nan 8.290 nan 0.000 0.512 178 Y N 0.719 121.004 120.300 -0.026 0.000 2.330 178 Y HA 0.459 5.009 4.550 -0.000 0.000 0.336 178 Y C 1.268 177.145 175.900 -0.038 0.000 1.036 178 Y CA -0.499 57.564 58.100 -0.062 0.000 1.125 178 Y CB 1.243 39.663 38.460 -0.066 0.000 1.194 178 Y HN 0.284 nan 8.280 nan 0.000 0.469 179 N N -0.024 118.737 118.700 0.103 0.000 2.184 179 N HA 0.269 5.009 4.740 -0.000 0.000 0.206 179 N C -1.234 174.256 175.510 -0.033 0.000 1.151 179 N CA 0.028 53.106 53.050 0.047 0.000 0.878 179 N CB 0.779 39.301 38.487 0.059 0.000 1.014 179 N HN 0.220 nan 8.380 nan 0.000 0.512 180 V N 1.682 121.557 119.914 -0.065 0.000 2.612 180 V HA 0.396 4.516 4.120 -0.000 0.000 0.301 180 V C -0.377 175.583 176.094 -0.223 0.000 1.059 180 V CA -0.891 61.253 62.300 -0.260 0.000 0.886 180 V CB 1.654 33.195 31.823 -0.470 0.000 1.007 180 V HN 0.151 nan 8.190 nan 0.000 0.426 181 V N 1.826 121.600 119.914 -0.233 0.000 3.074 181 V HA 0.826 4.946 4.120 -0.000 0.000 0.314 181 V C -0.756 175.203 176.094 -0.225 0.000 1.117 181 V CA -1.019 61.159 62.300 -0.204 0.000 1.014 181 V CB 2.225 33.992 31.823 -0.094 0.000 1.057 181 V HN 0.847 nan 8.190 nan 0.000 0.438 182 K N 2.577 122.880 120.400 -0.161 0.000 2.427 182 K HA 0.810 5.130 4.320 -0.000 0.000 0.252 182 K C -0.960 175.586 176.600 -0.090 0.000 0.931 182 K CA -0.840 55.365 56.287 -0.136 0.000 0.793 182 K CB 2.096 34.569 32.500 -0.046 0.000 1.211 182 K HN 1.047 nan 8.250 nan 0.000 0.426 183 M N 1.776 121.321 119.600 -0.092 0.000 2.530 183 M HA 0.557 5.037 4.480 -0.000 0.000 0.307 183 M C -1.051 175.166 176.300 -0.140 0.000 1.161 183 M CA -1.048 54.175 55.300 -0.129 0.000 0.903 183 M CB 1.941 34.476 32.600 -0.107 0.000 1.711 183 M HN 0.170 nan 8.290 nan 0.000 0.451 184 K N 3.458 123.705 120.400 -0.256 0.000 2.202 184 K HA 0.687 5.007 4.320 -0.000 0.000 0.264 184 K C -0.276 176.280 176.600 -0.072 0.000 1.010 184 K CA -0.174 56.009 56.287 -0.174 0.000 0.940 184 K CB 0.858 33.218 32.500 -0.232 0.000 0.983 184 K HN 0.931 nan 8.250 nan 0.000 0.475 185 I N -4.700 115.948 120.570 0.130 0.000 3.279 185 I HA 0.613 4.783 4.170 -0.000 0.000 0.315 185 I C 0.706 177.015 176.117 0.321 0.000 1.187 185 I CA -0.988 60.489 61.300 0.296 0.000 0.953 185 I CB 1.977 40.146 38.000 0.282 0.000 1.279 185 I HN 0.593 nan 8.210 nan 0.000 0.465 186 G N 0.850 109.888 108.800 0.396 0.000 2.179 186 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.260 186 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.260 186 G C 0.730 175.772 174.900 0.238 0.000 0.977 186 G CA 0.251 45.569 45.100 0.364 0.000 0.641 186 G HN 1.448 nan 8.290 nan 0.000 0.533 187 G N -0.614 108.268 108.800 0.137 0.000 3.502 187 G HA2 0.772 4.732 3.960 -0.000 0.000 0.267 187 G HA3 0.772 4.732 3.960 -0.000 0.000 0.267 187 G C 0.270 174.851 174.900 -0.532 0.000 1.090 187 G CA 1.444 46.311 45.100 -0.387 0.000 0.795 187 G HN 1.764 nan 8.290 nan 0.000 0.535 188 A N -0.348 122.424 122.820 -0.080 0.000 2.610 188 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 188 A C -3.090 174.582 177.584 0.147 0.000 1.086 188 A CA -1.110 50.938 52.037 0.019 0.000 0.677 188 A CB 0.725 19.802 19.000 0.129 0.000 1.278 188 A HN -0.005 nan 8.150 nan 0.000 0.414 189 P HA 0.115 nan 4.420 nan 0.000 0.266 189 P C 1.162 178.523 177.300 0.102 0.000 1.193 189 P CA -0.127 63.028 63.100 0.093 0.000 0.770 189 P CB 0.453 32.180 31.700 0.044 0.000 0.836 190 I N 1.737 122.312 120.570 0.009 0.000 2.194 190 I HA -0.293 3.877 4.170 -0.000 0.000 0.246 190 I C 1.618 177.638 176.117 -0.163 0.000 1.093 190 I CA 1.774 62.917 61.300 -0.261 0.000 1.355 190 I CB 0.097 37.742 38.000 -0.593 0.000 1.046 190 I HN 0.349 nan 8.210 nan 0.000 0.413 191 E N 0.361 120.513 120.200 -0.081 0.000 2.152 191 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 191 E C 1.917 178.521 176.600 0.006 0.000 0.983 191 E CA 0.980 57.357 56.400 -0.038 0.000 0.818 191 E CB -0.104 29.581 29.700 -0.024 0.000 0.758 191 E HN 0.638 nan 8.360 nan 0.000 0.467 192 E N 0.675 120.896 120.200 0.035 0.000 2.106 192 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 192 E C 1.343 177.998 176.600 0.091 0.000 0.984 192 E CA 0.900 57.340 56.400 0.067 0.000 0.806 192 E CB 0.191 29.945 29.700 0.090 0.000 0.750 192 E HN 0.031 nan 8.360 nan 0.000 0.458 193 D N 0.158 120.628 120.400 0.118 0.000 2.144 193 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 193 D C 1.928 178.257 176.300 0.049 0.000 0.978 193 D CA 0.599 54.691 54.000 0.153 0.000 0.833 193 D CB -0.145 40.834 40.800 0.299 0.000 0.961 193 D HN 0.125 nan 8.370 nan 0.000 0.470 194 R N 0.081 120.583 120.500 0.004 0.000 2.073 194 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 194 R C 1.991 178.258 176.300 -0.056 0.000 1.134 194 R CA 1.049 57.125 56.100 -0.039 0.000 0.952 194 R CB -0.075 30.237 30.300 0.020 0.000 0.850 194 R HN 0.094 nan 8.270 nan 0.000 0.433 195 M N 0.392 119.988 119.600 -0.007 0.000 2.213 195 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 195 M C 2.067 178.357 176.300 -0.017 0.000 1.062 195 M CA 1.543 56.841 55.300 -0.003 0.000 1.105 195 M CB -0.797 31.815 32.600 0.019 0.000 1.385 195 M HN 0.180 nan 8.290 nan 0.000 0.417 196 R N -0.068 120.427 120.500 -0.008 0.000 2.073 196 R HA 0.030 4.370 4.340 -0.000 0.000 0.229 196 R C 2.253 178.515 176.300 -0.064 0.000 1.120 196 R CA 1.052 57.142 56.100 -0.016 0.000 0.967 196 R CB -0.323 29.985 30.300 0.013 0.000 0.862 196 R HN 0.329 nan 8.270 nan 0.000 0.436 197 I N 1.135 121.640 120.570 -0.109 0.000 2.163 197 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 197 I C 2.131 178.115 176.117 -0.222 0.000 1.081 197 I CA 1.440 62.626 61.300 -0.191 0.000 1.353 197 I CB -0.363 37.448 38.000 -0.314 0.000 1.054 197 I HN 0.193 nan 8.210 nan 0.000 0.407 198 E N 1.170 121.223 120.200 -0.246 0.000 2.097 198 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 198 E C 2.323 178.883 176.600 -0.066 0.000 1.000 198 E CA 1.465 57.776 56.400 -0.148 0.000 0.804 198 E CB -0.278 29.389 29.700 -0.057 0.000 0.740 198 E HN 0.542 nan 8.360 nan 0.000 0.454 199 A N 0.875 123.663 122.820 -0.053 0.000 1.972 199 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 199 A C 2.403 179.968 177.584 -0.032 0.000 1.169 199 A CA 1.106 53.125 52.037 -0.030 0.000 0.635 199 A CB -0.256 18.731 19.000 -0.022 0.000 0.810 199 A HN 0.124 nan 8.150 nan 0.000 0.446 200 V N -0.948 118.938 119.914 -0.046 0.000 2.878 200 V HA -0.064 4.056 4.120 -0.000 0.000 0.250 200 V C 2.296 178.372 176.094 -0.030 0.000 1.075 200 V CA 1.025 63.303 62.300 -0.037 0.000 1.096 200 V CB -0.311 31.486 31.823 -0.044 0.000 0.724 200 V HN 0.444 nan 8.190 nan 0.000 0.467 201 L N 0.374 121.572 121.223 -0.041 0.000 2.056 201 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 201 L C 2.428 179.300 176.870 0.003 0.000 1.078 201 L CA 2.067 56.896 54.840 -0.018 0.000 0.749 201 L CB -0.659 41.384 42.059 -0.027 0.000 0.901 201 L HN 0.447 nan 8.230 nan 0.000 0.433 202 E N -0.945 119.255 120.200 0.000 0.000 2.107 202 E HA -0.255 4.095 4.350 -0.000 0.000 0.191 202 E C 2.022 178.624 176.600 0.004 0.000 0.982 202 E CA 0.846 57.252 56.400 0.009 0.000 0.809 202 E CB 0.111 29.816 29.700 0.008 0.000 0.756 202 E HN 0.395 nan 8.360 nan 0.000 0.459 203 E N 1.129 121.326 120.200 -0.004 0.000 2.051 203 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 203 E C 2.057 178.657 176.600 0.000 0.000 0.991 203 E CA 1.961 58.358 56.400 -0.006 0.000 0.799 203 E CB -0.405 29.286 29.700 -0.014 0.000 0.748 203 E HN 0.605 nan 8.360 nan 0.000 0.449 204 I N -3.344 117.228 120.570 0.003 0.000 3.059 204 I HA 0.253 4.423 4.170 -0.000 0.000 0.270 204 I C 1.680 177.805 176.117 0.013 0.000 1.238 204 I CA 0.602 61.908 61.300 0.010 0.000 1.478 204 I CB -0.681 37.325 38.000 0.010 0.000 1.097 204 I HN 0.204 nan 8.210 nan 0.000 0.455 205 G N 2.964 111.772 108.800 0.015 0.000 2.690 205 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.334 205 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.334 205 G C 0.755 175.669 174.900 0.024 0.000 1.250 205 G CA 1.012 46.124 45.100 0.020 0.000 0.994 205 G HN 0.548 nan 8.290 nan 0.000 0.549 206 K N 0.941 121.355 120.400 0.023 0.000 2.399 206 K HA 0.218 4.538 4.320 -0.000 0.000 0.204 206 K C 0.620 177.234 176.600 0.023 0.000 1.023 206 K CA 0.263 56.565 56.287 0.026 0.000 1.127 206 K CB 0.550 33.065 32.500 0.025 0.000 0.856 206 K HN 0.368 nan 8.250 nan 0.000 0.514 207 D N 0.746 121.158 120.400 0.020 0.000 2.350 207 D HA 0.089 4.729 4.640 -0.000 0.000 0.213 207 D C 0.224 176.536 176.300 0.020 0.000 1.031 207 D CA 0.344 54.356 54.000 0.020 0.000 0.861 207 D CB 0.799 41.611 40.800 0.019 0.000 0.926 207 D HN 0.192 nan 8.370 nan 0.000 0.520 208 A N 0.055 122.882 122.820 0.012 0.000 2.601 208 A HA 0.519 4.839 4.320 -0.000 0.000 0.291 208 A C -1.382 176.186 177.584 -0.027 0.000 1.075 208 A CA -0.712 51.320 52.037 -0.009 0.000 0.671 208 A CB 1.535 20.536 19.000 0.001 0.000 1.277 208 A HN -0.098 nan 8.150 nan 0.000 0.417 209 Q N -0.333 119.413 119.800 -0.089 0.000 2.306 209 Q HA 0.639 4.979 4.340 -0.000 0.000 0.265 209 Q C -1.393 174.529 176.000 -0.131 0.000 1.022 209 Q CA -0.864 54.891 55.803 -0.079 0.000 0.853 209 Q CB 2.590 31.277 28.738 -0.084 0.000 1.327 209 Q HN 0.649 nan 8.270 nan 0.000 0.449 210 L N 1.227 122.420 121.223 -0.051 0.000 2.317 210 L HA 0.788 5.128 4.340 -0.000 0.000 0.281 210 L C -1.470 175.349 176.870 -0.086 0.000 1.024 210 L CA -0.216 54.574 54.840 -0.083 0.000 0.810 210 L CB 1.610 43.644 42.059 -0.041 0.000 1.240 210 L HN 0.704 nan 8.230 nan 0.000 0.427 211 A N 4.655 127.343 122.820 -0.220 0.000 2.355 211 A HA 0.758 5.078 4.320 -0.000 0.000 0.317 211 A C -1.030 176.484 177.584 -0.117 0.000 1.094 211 A CA -0.331 51.514 52.037 -0.319 0.000 0.764 211 A CB 1.505 19.872 19.000 -1.055 0.000 1.230 211 A HN 1.014 nan 8.150 nan 0.000 0.448 212 V N -0.424 119.533 119.914 0.072 0.000 2.667 212 V HA 0.817 4.937 4.120 -0.000 0.000 0.308 212 V C -0.948 175.300 176.094 0.256 0.000 1.048 212 V CA -0.700 61.680 62.300 0.133 0.000 0.928 212 V CB 1.827 33.732 31.823 0.136 0.000 1.004 212 V HN 0.793 nan 8.190 nan 0.000 0.444 213 D N 2.730 123.232 120.400 0.170 0.000 2.620 213 D HA 0.670 5.310 4.640 -0.000 0.000 0.252 213 D C 0.364 176.691 176.300 0.045 0.000 1.207 213 D CA 0.015 54.108 54.000 0.154 0.000 0.884 213 D CB 2.097 42.988 40.800 0.152 0.000 1.262 213 D HN 0.847 nan 8.370 nan 0.000 0.552 214 A N 3.732 126.514 122.820 -0.064 0.000 2.275 214 A HA 0.104 4.424 4.320 -0.000 0.000 0.212 214 A C 0.943 178.349 177.584 -0.296 0.000 1.201 214 A CA -0.087 51.733 52.037 -0.360 0.000 0.843 214 A CB -0.355 18.079 19.000 -0.943 0.000 0.873 214 A HN 0.744 nan 8.150 nan 0.000 0.492 215 N N -0.976 117.651 118.700 -0.122 0.000 2.708 215 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 215 N C 0.833 176.272 175.510 -0.119 0.000 1.097 215 N CA 1.225 54.240 53.050 -0.059 0.000 0.710 215 N CB -1.499 37.029 38.487 0.069 0.000 1.032 215 N HN 1.322 nan 8.380 nan 0.000 0.551 216 G N -0.078 108.603 108.800 -0.199 0.000 2.249 216 G HA2 -0.381 3.578 3.960 -0.000 0.000 0.273 216 G HA3 -0.381 3.578 3.960 -0.000 0.000 0.273 216 G C 0.850 175.743 174.900 -0.011 0.000 1.036 216 G CA 1.062 46.060 45.100 -0.171 0.000 0.824 216 G HN 0.571 nan 8.290 nan 0.000 0.504 217 R N -0.819 119.643 120.500 -0.064 0.000 2.173 217 R HA 0.310 4.650 4.340 -0.000 0.000 0.208 217 R C 0.992 177.385 176.300 0.155 0.000 1.035 217 R CA 0.213 56.379 56.100 0.111 0.000 1.004 217 R CB -0.147 30.170 30.300 0.028 0.000 0.917 217 R HN 0.259 nan 8.270 nan 0.000 0.462 218 F N 1.649 121.612 119.950 0.022 0.000 2.418 218 F HA 0.217 4.744 4.527 -0.000 0.000 0.341 218 F C 0.759 176.567 175.800 0.013 0.000 1.120 218 F CA -1.653 56.347 58.000 0.001 0.000 1.232 218 F CB -0.104 38.884 39.000 -0.021 0.000 1.175 218 F HN 0.108 nan 8.300 nan 0.000 0.569 219 N N 1.238 120.071 118.700 0.222 0.000 2.448 219 N HA 0.253 4.993 4.740 -0.000 0.000 0.274 219 N C 0.766 176.339 175.510 0.106 0.000 1.239 219 N CA -0.689 52.433 53.050 0.120 0.000 0.982 219 N CB 0.122 38.654 38.487 0.075 0.000 1.199 219 N HN 0.447 nan 8.380 nan 0.000 0.576 220 L N -0.223 121.041 121.223 0.069 0.000 1.990 220 L HA -0.141 4.199 4.340 -0.000 0.000 0.213 220 L C 1.858 178.741 176.870 0.022 0.000 1.072 220 L CA 1.945 56.820 54.840 0.058 0.000 0.755 220 L CB -0.967 41.124 42.059 0.053 0.000 0.889 220 L HN 0.703 nan 8.230 nan 0.000 0.432 221 E N -1.336 118.863 120.200 -0.001 0.000 2.077 221 E HA -0.205 4.144 4.350 -0.000 0.000 0.193 221 E C 1.946 178.513 176.600 -0.054 0.000 0.989 221 E CA 1.804 58.178 56.400 -0.044 0.000 0.800 221 E CB -0.223 29.457 29.700 -0.034 0.000 0.746 221 E HN 0.573 nan 8.360 nan 0.000 0.452 222 T N 0.106 114.633 114.554 -0.045 0.000 2.746 222 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 222 T C 1.895 176.503 174.700 -0.153 0.000 1.039 222 T CA 1.166 63.186 62.100 -0.134 0.000 1.142 222 T CB -0.533 68.205 68.868 -0.217 0.000 0.866 222 T HN 0.364 nan 8.240 nan 0.000 0.444 223 G N 1.275 110.086 108.800 0.018 0.000 2.442 223 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 223 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 223 G C 1.516 176.537 174.900 0.203 0.000 1.141 223 G CA 0.503 45.740 45.100 0.229 0.000 0.763 223 G HN 0.493 nan 8.290 nan 0.000 0.554 224 I N 1.102 121.692 120.570 0.033 0.000 2.353 224 I HA -0.091 4.079 4.170 -0.000 0.000 0.248 224 I C 3.269 179.351 176.117 -0.059 0.000 1.119 224 I CA 0.753 61.990 61.300 -0.104 0.000 1.417 224 I CB -0.208 37.527 38.000 -0.442 0.000 1.078 224 I HN 0.245 nan 8.210 nan 0.000 0.421 225 A N 0.438 123.226 122.820 -0.054 0.000 1.877 225 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 225 A C 2.176 179.739 177.584 -0.034 0.000 1.186 225 A CA 1.601 53.599 52.037 -0.065 0.000 0.620 225 A CB -1.128 17.817 19.000 -0.091 0.000 0.822 225 A HN 0.396 nan 8.150 nan 0.000 0.443 226 Y N -0.136 120.101 120.300 -0.104 0.000 2.274 226 Y HA -0.093 4.456 4.550 -0.000 0.000 0.290 226 Y C 2.846 178.728 175.900 -0.029 0.000 1.145 226 Y CA 0.940 59.001 58.100 -0.064 0.000 1.203 226 Y CB -0.209 38.223 38.460 -0.046 0.000 0.984 226 Y HN 0.367 nan 8.280 nan 0.000 0.533 227 A N 0.258 123.214 122.820 0.227 0.000 1.877 227 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 227 A C 2.130 179.886 177.584 0.288 0.000 1.186 227 A CA 1.842 54.056 52.037 0.294 0.000 0.620 227 A CB -0.483 18.784 19.000 0.445 0.000 0.822 227 A HN 0.383 nan 8.150 nan 0.000 0.443 228 K N -1.159 119.343 120.400 0.171 0.000 2.147 228 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 228 K C 2.128 178.774 176.600 0.076 0.000 1.049 228 K CA 1.444 57.803 56.287 0.119 0.000 0.936 228 K CB -0.207 32.324 32.500 0.051 0.000 0.722 228 K HN 0.519 nan 8.250 nan 0.000 0.446 229 M N 0.507 120.138 119.600 0.052 0.000 2.160 229 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 229 M C 1.716 178.123 176.300 0.179 0.000 1.073 229 M CA 1.410 56.743 55.300 0.054 0.000 1.142 229 M CB -0.173 32.398 32.600 -0.049 0.000 1.358 229 M HN 0.056 nan 8.290 nan 0.000 0.422 230 L N 1.340 122.679 121.223 0.194 0.000 2.093 230 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 230 L C 2.640 179.728 176.870 0.363 0.000 1.085 230 L CA 1.754 56.772 54.840 0.298 0.000 0.755 230 L CB -1.162 40.933 42.059 0.059 0.000 0.904 230 L HN 0.447 nan 8.230 nan 0.000 0.435 231 R N -1.099 119.583 120.500 0.303 0.000 2.241 231 R HA -0.119 4.221 4.340 -0.000 0.000 0.224 231 R C 0.938 177.227 176.300 -0.018 0.000 1.101 231 R CA 1.326 57.487 56.100 0.102 0.000 0.995 231 R CB -0.601 29.725 30.300 0.044 0.000 0.870 231 R HN 0.284 nan 8.270 nan 0.000 0.463 232 D N -0.053 120.281 120.400 -0.109 0.000 2.363 232 D HA -0.006 4.634 4.640 -0.000 0.000 0.220 232 D C -0.350 175.687 176.300 -0.439 0.000 0.994 232 D CA 0.767 54.575 54.000 -0.319 0.000 0.890 232 D CB 0.073 40.587 40.800 -0.475 0.000 0.906 232 D HN 0.226 nan 8.370 nan 0.000 0.530 233 Y N 0.163 120.490 120.300 0.045 0.000 2.446 233 Y HA 0.309 4.859 4.550 0.000 0.000 0.338 233 Y C -1.710 174.225 175.900 0.058 0.000 1.055 233 Y CA -2.677 55.453 58.100 0.049 0.000 1.101 233 Y CB 1.037 39.531 38.460 0.057 0.000 1.221 233 Y HN -0.221 nan 8.280 nan 0.000 0.460 234 P HA 0.079 nan 4.420 nan 0.000 0.226 234 P C -0.790 176.620 177.300 0.183 0.000 1.783 234 P CA 0.044 63.235 63.100 0.152 0.000 0.980 234 P CB -0.264 31.507 31.700 0.119 0.000 1.967 235 L N 0.585 121.939 121.223 0.219 0.000 2.452 235 L HA 0.140 4.479 4.340 -0.000 0.000 0.267 235 L C 1.785 178.823 176.870 0.280 0.000 1.188 235 L CA -0.004 54.977 54.840 0.235 0.000 0.821 235 L CB -0.780 41.447 42.059 0.280 0.000 1.102 235 L HN 0.054 nan 8.230 nan 0.000 0.470 236 F N 1.824 121.810 119.950 0.060 0.000 2.163 236 F HA 0.020 4.547 4.527 -0.000 0.000 0.297 236 F C 0.160 176.153 175.800 0.322 0.000 1.094 236 F CA 0.690 58.730 58.000 0.065 0.000 1.290 236 F CB 0.262 39.131 39.000 -0.218 0.000 1.017 236 F HN 0.554 nan 8.300 nan 0.000 0.483 237 W N -1.639 119.815 121.300 0.256 0.000 3.161 237 W HA 0.347 5.006 4.660 -0.000 0.000 0.314 237 W C -2.456 174.249 176.519 0.309 0.000 1.245 237 W CA -2.234 55.265 57.345 0.257 0.000 1.191 237 W CB -0.496 29.075 29.460 0.185 0.000 1.392 237 W HN -0.129 nan 8.180 nan 0.000 0.568 238 Y N 3.422 124.038 120.300 0.526 0.000 2.402 238 Y HA 0.516 5.066 4.550 -0.000 0.000 0.332 238 Y C -0.294 175.713 175.900 0.178 0.000 0.960 238 Y CA -1.977 56.259 58.100 0.226 0.000 1.228 238 Y CB 0.783 39.090 38.460 -0.256 0.000 1.120 238 Y HN 0.676 nan 8.280 nan 0.000 0.491 239 E N 4.171 124.601 120.200 0.383 0.000 2.231 239 E HA 0.188 4.538 4.350 -0.000 0.000 0.277 239 E C -0.499 176.041 176.600 -0.100 0.000 0.999 239 E CA -0.526 55.912 56.400 0.063 0.000 0.827 239 E CB 0.729 30.562 29.700 0.222 0.000 1.101 239 E HN 0.738 nan 8.360 nan 0.000 0.393 240 E N 2.521 122.612 120.200 -0.182 0.000 2.173 240 E HA -0.241 4.109 4.350 -0.000 0.000 0.160 240 E C 0.299 176.730 176.600 -0.283 0.000 1.581 240 E CA 0.110 56.385 56.400 -0.209 0.000 0.618 240 E CB -0.592 29.014 29.700 -0.157 0.000 1.049 240 E HN 0.494 nan 8.360 nan 0.000 0.311 241 V N 1.614 121.304 119.914 -0.373 0.000 2.237 241 V HA -0.127 3.993 4.120 -0.000 0.000 0.245 241 V C 1.541 177.507 176.094 -0.213 0.000 1.046 241 V CA 2.176 64.245 62.300 -0.384 0.000 1.007 241 V CB -0.456 31.103 31.823 -0.440 0.000 0.638 241 V HN 0.601 nan 8.190 nan 0.000 0.445 242 G N -1.346 107.377 108.800 -0.129 0.000 2.887 242 G HA2 0.326 4.286 3.960 -0.000 0.000 0.277 242 G HA3 0.326 4.286 3.960 -0.000 0.000 0.277 242 G C -1.113 173.732 174.900 -0.090 0.000 1.346 242 G CA -0.320 44.748 45.100 -0.052 0.000 1.058 242 G HN 0.228 nan 8.290 nan 0.000 0.535 243 D N -0.137 120.227 120.400 -0.059 0.000 2.571 243 D HA 0.005 4.645 4.640 -0.000 0.000 0.231 243 D C -1.121 175.076 176.300 -0.172 0.000 1.133 243 D CA -0.829 53.111 54.000 -0.100 0.000 0.862 243 D CB 1.578 42.337 40.800 -0.068 0.000 1.179 243 D HN -0.107 nan 8.370 nan 0.000 0.474 244 P HA -0.092 nan 4.420 nan 0.000 0.218 244 P C 1.072 178.189 177.300 -0.306 0.000 1.146 244 P CA 1.023 63.993 63.100 -0.217 0.000 0.813 244 P CB 0.174 31.740 31.700 -0.222 0.000 0.778 245 L N -1.868 119.128 121.223 -0.378 0.000 2.640 245 L HA 0.165 4.505 4.340 -0.000 0.000 0.230 245 L C 0.882 177.258 176.870 -0.823 0.000 1.123 245 L CA 0.079 54.517 54.840 -0.671 0.000 0.900 245 L CB -0.176 41.676 42.059 -0.346 0.000 1.146 245 L HN -0.154 nan 8.230 nan 0.000 0.484 246 D N -0.387 119.728 120.400 -0.474 0.000 2.619 246 D HA -0.001 4.639 4.640 -0.000 0.000 0.224 246 D C 0.943 177.121 176.300 -0.203 0.000 1.133 246 D CA -0.237 53.593 54.000 -0.282 0.000 1.017 246 D CB 0.300 41.025 40.800 -0.126 0.000 1.077 246 D HN 0.109 nan 8.370 nan 0.000 0.503 247 Y N 1.233 121.546 120.300 0.022 0.000 2.207 247 Y HA -0.171 4.378 4.550 -0.000 0.000 0.287 247 Y C 2.480 178.415 175.900 0.057 0.000 1.156 247 Y CA 1.049 59.179 58.100 0.050 0.000 1.182 247 Y CB -0.805 37.727 38.460 0.120 0.000 0.979 247 Y HN 0.407 nan 8.280 nan 0.000 0.521 248 A N 0.119 123.039 122.820 0.167 0.000 1.933 248 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 248 A C 2.338 179.982 177.584 0.100 0.000 1.175 248 A CA 1.565 53.674 52.037 0.121 0.000 0.628 248 A CB -1.082 17.963 19.000 0.075 0.000 0.814 248 A HN 0.533 nan 8.150 nan 0.000 0.444 249 L N -0.919 120.345 121.223 0.069 0.000 1.994 249 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 249 L C 2.738 179.656 176.870 0.080 0.000 1.071 249 L CA 2.429 57.309 54.840 0.067 0.000 0.745 249 L CB -0.373 41.706 42.059 0.034 0.000 0.892 249 L HN 0.495 nan 8.230 nan 0.000 0.431 250 Q N 0.237 120.076 119.800 0.065 0.000 2.112 250 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 250 Q C 2.028 178.086 176.000 0.098 0.000 0.987 250 Q CA 2.485 58.325 55.803 0.062 0.000 0.858 250 Q CB -0.475 28.303 28.738 0.066 0.000 0.905 250 Q HN 0.624 nan 8.270 nan 0.000 0.420 251 A N 0.158 123.051 122.820 0.120 0.000 1.902 251 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 251 A C 2.292 179.946 177.584 0.118 0.000 1.181 251 A CA 1.872 53.980 52.037 0.118 0.000 0.623 251 A CB -1.172 17.904 19.000 0.126 0.000 0.818 251 A HN 0.547 nan 8.150 nan 0.000 0.443 252 A N -0.946 121.956 122.820 0.136 0.000 2.019 252 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 252 A C 1.910 179.646 177.584 0.253 0.000 1.164 252 A CA 1.495 53.636 52.037 0.174 0.000 0.644 252 A CB -0.431 18.684 19.000 0.191 0.000 0.805 252 A HN 0.388 nan 8.150 nan 0.000 0.449 253 L N -0.570 120.797 121.223 0.240 0.000 2.201 253 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 253 L C 2.855 179.900 176.870 0.293 0.000 1.105 253 L CA 1.480 56.512 54.840 0.320 0.000 0.775 253 L CB -0.982 41.199 42.059 0.202 0.000 0.913 253 L HN 0.406 nan 8.230 nan 0.000 0.440 254 A N -0.745 122.179 122.820 0.174 0.000 2.032 254 A HA -0.281 4.039 4.320 -0.000 0.000 0.221 254 A C 2.315 179.922 177.584 0.038 0.000 1.165 254 A CA 1.830 53.940 52.037 0.122 0.000 0.645 254 A CB -0.574 18.469 19.000 0.072 0.000 0.807 254 A HN 0.575 nan 8.150 nan 0.000 0.453 255 E N -1.630 118.518 120.200 -0.088 0.000 2.274 255 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 255 E C 0.887 177.181 176.600 -0.511 0.000 0.996 255 E CA 1.007 57.179 56.400 -0.381 0.000 0.840 255 E CB -0.116 29.194 29.700 -0.650 0.000 0.772 255 E HN 0.662 nan 8.360 nan 0.000 0.491 256 F N -1.326 118.713 119.950 0.148 0.000 2.724 256 F HA 0.234 4.761 4.527 -0.000 0.000 0.306 256 F C -0.104 175.852 175.800 0.259 0.000 1.100 256 F CA -0.340 57.764 58.000 0.174 0.000 1.255 256 F CB 0.614 39.725 39.000 0.185 0.000 1.072 256 F HN -0.074 nan 8.300 nan 0.000 0.589 257 Y N 1.743 122.197 120.300 0.257 0.000 2.488 257 Y HA 0.404 4.954 4.550 -0.000 0.000 0.330 257 Y C -2.293 173.699 175.900 0.153 0.000 1.013 257 Y CA -2.870 55.372 58.100 0.236 0.000 1.304 257 Y CB 1.216 39.885 38.460 0.348 0.000 1.098 257 Y HN -0.146 nan 8.280 nan 0.000 0.498 258 P HA 0.025 nan 4.420 nan 0.000 0.219 258 P C 0.725 177.947 177.300 -0.129 0.000 1.150 258 P CA 0.923 63.967 63.100 -0.094 0.000 0.814 258 P CB 0.325 31.960 31.700 -0.107 0.000 0.787 259 G N 1.628 110.205 108.800 -0.372 0.000 2.614 259 G HA2 0.223 4.183 3.960 -0.000 0.000 0.239 259 G HA3 0.223 4.183 3.960 -0.000 0.000 0.239 259 G C -2.332 172.662 174.900 0.158 0.000 1.240 259 G CA -0.871 44.110 45.100 -0.197 0.000 0.842 259 G HN 0.050 nan 8.290 nan 0.000 0.584 260 P HA 0.022 nan 4.420 nan 0.000 0.265 260 P C -0.309 177.247 177.300 0.426 0.000 1.193 260 P CA 0.672 63.910 63.100 0.230 0.000 0.765 260 P CB 0.706 32.504 31.700 0.163 0.000 0.823 261 M N 1.607 121.370 119.600 0.271 0.000 2.716 261 M HA 0.731 5.211 4.480 -0.000 0.000 0.307 261 M C -0.285 176.022 176.300 0.011 0.000 1.223 261 M CA -0.843 54.568 55.300 0.186 0.000 0.871 261 M CB 2.725 35.383 32.600 0.098 0.000 1.739 261 M HN 0.359 nan 8.290 nan 0.000 0.475 262 A N 0.579 123.299 122.820 -0.167 0.000 2.587 262 A HA 0.928 5.248 4.320 -0.000 0.000 0.293 262 A C -0.866 176.541 177.584 -0.296 0.000 1.087 262 A CA -0.548 51.286 52.037 -0.339 0.000 0.692 262 A CB 2.309 20.775 19.000 -0.890 0.000 1.291 262 A HN 0.771 nan 8.150 nan 0.000 0.407 263 T N -1.488 112.886 114.554 -0.300 0.000 2.676 263 T HA 0.579 4.929 4.350 -0.000 0.000 0.308 263 T C 0.434 174.936 174.700 -0.331 0.000 1.740 263 T CA 0.952 62.898 62.100 -0.257 0.000 0.982 263 T CB 0.562 69.316 68.868 -0.192 0.000 1.724 263 T HN 2.642 nan 8.240 nan 0.000 0.497 264 G N 1.128 109.766 108.800 -0.270 0.000 2.284 264 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.201 264 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.201 264 G C 0.784 175.577 174.900 -0.179 0.000 0.998 264 G CA 1.246 46.167 45.100 -0.298 0.000 0.651 264 G HN 1.093 nan 8.290 nan 0.000 0.489 265 E N 0.460 120.545 120.200 -0.193 0.000 2.209 265 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 265 E C 1.308 177.735 176.600 -0.288 0.000 0.993 265 E CA 1.277 57.563 56.400 -0.190 0.000 0.819 265 E CB -0.225 29.289 29.700 -0.309 0.000 0.745 265 E HN 0.414 nan 8.360 nan 0.000 0.477 266 N N 0.526 118.991 118.700 -0.392 0.000 2.251 266 N HA 0.197 4.937 4.740 -0.000 0.000 0.217 266 N C -0.654 174.192 175.510 -1.107 0.000 1.124 266 N CA 0.138 52.769 53.050 -0.698 0.000 0.843 266 N CB 0.676 38.957 38.487 -0.344 0.000 1.024 266 N HN 0.203 nan 8.380 nan 0.000 0.501 267 L N 0.655 121.408 121.223 -0.782 0.000 2.287 267 L HA 0.400 4.740 4.340 -0.000 0.000 0.287 267 L C -0.228 176.319 176.870 -0.537 0.000 1.022 267 L CA -0.549 53.995 54.840 -0.493 0.000 0.814 267 L CB 0.699 42.739 42.059 -0.032 0.000 1.217 267 L HN -0.073 nan 8.230 nan 0.000 0.420 268 F N 0.828 120.823 119.950 0.075 0.000 2.772 268 F HA 0.231 4.758 4.527 0.000 0.000 0.302 268 F C 0.772 176.607 175.800 0.058 0.000 1.136 268 F CA -0.499 57.537 58.000 0.061 0.000 1.322 268 F CB 0.305 39.324 39.000 0.032 0.000 0.967 268 F HN 0.410 nan 8.300 nan 0.000 0.513 269 S N -2.518 113.194 115.700 0.020 0.000 2.565 269 S HA 0.265 4.735 4.470 -0.000 0.000 0.269 269 S C 0.320 174.758 174.600 -0.270 0.000 1.153 269 S CA -0.614 57.490 58.200 -0.160 0.000 0.835 269 S CB 0.865 63.676 63.200 -0.649 0.000 1.122 269 S HN 0.351 nan 8.310 nan 0.000 0.462 270 H N 0.523 119.435 119.070 -0.264 0.000 2.457 270 H HA 0.093 4.649 4.556 -0.000 0.000 0.294 270 H C 1.539 176.718 175.328 -0.248 0.000 1.064 270 H CA 1.758 57.621 56.048 -0.310 0.000 1.330 270 H CB -0.324 29.287 29.762 -0.253 0.000 1.395 270 H HN 0.565 nan 8.280 nan 0.000 0.541 271 Q N 0.667 120.027 119.800 -0.734 0.000 2.079 271 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 271 Q C 1.711 177.586 176.000 -0.209 0.000 0.974 271 Q CA 1.589 57.138 55.803 -0.423 0.000 0.840 271 Q CB 0.078 28.634 28.738 -0.304 0.000 0.898 271 Q HN 0.572 nan 8.270 nan 0.000 0.430 272 D N -0.167 120.134 120.400 -0.165 0.000 2.144 272 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 272 D C 1.680 177.891 176.300 -0.149 0.000 0.978 272 D CA 1.229 55.196 54.000 -0.056 0.000 0.833 272 D CB -0.041 40.763 40.800 0.007 0.000 0.961 272 D HN 0.273 nan 8.370 nan 0.000 0.470 273 A N 1.096 123.718 122.820 -0.330 0.000 1.930 273 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 273 A C 2.183 179.538 177.584 -0.381 0.000 1.175 273 A CA 1.340 53.089 52.037 -0.480 0.000 0.627 273 A CB -0.453 17.923 19.000 -1.040 0.000 0.815 273 A HN 0.107 nan 8.150 nan 0.000 0.443 274 R N -0.234 120.059 120.500 -0.345 0.000 2.096 274 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 274 R C 1.673 177.689 176.300 -0.473 0.000 1.127 274 R CA 1.653 57.532 56.100 -0.368 0.000 0.968 274 R CB -0.273 29.912 30.300 -0.193 0.000 0.861 274 R HN 0.495 nan 8.270 nan 0.000 0.440 275 N N 0.880 119.346 118.700 -0.390 0.000 2.166 275 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 275 N C 1.659 176.606 175.510 -0.937 0.000 1.019 275 N CA 0.926 53.666 53.050 -0.516 0.000 0.856 275 N CB -0.275 38.063 38.487 -0.249 0.000 0.993 275 N HN 0.195 nan 8.380 nan 0.000 0.426 276 L N 1.193 121.948 121.223 -0.780 0.000 2.017 276 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 276 L C 1.912 178.505 176.870 -0.462 0.000 1.073 276 L CA 1.380 55.872 54.840 -0.579 0.000 0.745 276 L CB -0.589 41.397 42.059 -0.122 0.000 0.894 276 L HN 0.097 nan 8.230 nan 0.000 0.432 277 L N -1.066 119.837 121.223 -0.534 0.000 2.201 277 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 277 L C 2.676 179.238 176.870 -0.515 0.000 1.105 277 L CA 0.915 55.427 54.840 -0.547 0.000 0.775 277 L CB -0.465 41.127 42.059 -0.779 0.000 0.913 277 L HN 0.272 nan 8.230 nan 0.000 0.440 278 R N -1.118 118.950 120.500 -0.721 0.000 2.100 278 R HA -0.058 4.282 4.340 -0.000 0.000 0.220 278 R C 1.524 177.373 176.300 -0.752 0.000 1.091 278 R CA 1.187 56.797 56.100 -0.818 0.000 0.986 278 R CB 0.097 29.608 30.300 -1.316 0.000 0.888 278 R HN 0.296 nan 8.270 nan 0.000 0.444 279 Y N -2.369 117.798 120.300 -0.221 0.000 2.426 279 Y HA 0.335 4.885 4.550 -0.000 0.000 0.249 279 Y C 1.979 177.878 175.900 -0.002 0.000 1.103 279 Y CA -0.166 57.876 58.100 -0.096 0.000 1.256 279 Y CB -0.178 38.237 38.460 -0.074 0.000 1.208 279 Y HN 0.017 nan 8.280 nan 0.000 0.519 280 G N 0.224 109.054 108.800 0.050 0.000 2.559 280 G HA2 0.123 4.083 3.960 -0.000 0.000 0.216 280 G HA3 0.123 4.083 3.960 -0.000 0.000 0.216 280 G C 1.658 176.627 174.900 0.115 0.000 1.126 280 G CA 0.525 45.708 45.100 0.138 0.000 0.778 280 G HN 0.577 nan 8.290 nan 0.000 0.543 281 G N -0.107 108.750 108.800 0.095 0.000 2.283 281 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.280 281 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.280 281 G C 0.437 175.405 174.900 0.113 0.000 1.029 281 G CA 0.623 45.783 45.100 0.100 0.000 0.840 281 G HN 0.469 nan 8.290 nan 0.000 0.505 282 M N -1.036 118.659 119.600 0.158 0.000 2.241 282 M HA 0.442 4.922 4.480 -0.000 0.000 0.335 282 M C 0.791 177.215 176.300 0.206 0.000 1.122 282 M CA -0.269 55.156 55.300 0.208 0.000 1.164 282 M CB 0.694 33.455 32.600 0.269 0.000 1.459 282 M HN 0.046 nan 8.290 nan 0.000 0.461 283 R N 2.684 123.231 120.500 0.079 0.000 2.205 283 R HA 0.217 4.556 4.340 -0.000 0.000 0.342 283 R C -1.743 174.314 176.300 -0.405 0.000 1.058 283 R CA -1.662 54.366 56.100 -0.119 0.000 0.904 283 R CB -0.209 30.027 30.300 -0.106 0.000 1.089 283 R HN 0.367 nan 8.270 nan 0.000 0.471 284 P HA -0.169 nan 4.420 nan 0.000 0.228 284 P C -0.107 176.651 177.300 -0.903 0.000 1.151 284 P CA 1.042 63.107 63.100 -1.725 0.000 0.770 284 P CB 0.414 30.965 31.700 -1.915 0.000 0.786 285 D N 0.210 120.278 120.400 -0.555 0.000 2.348 285 D HA -0.100 4.539 4.640 -0.000 0.000 0.211 285 D C 1.637 177.708 176.300 -0.383 0.000 0.998 285 D CA 0.562 54.325 54.000 -0.394 0.000 0.873 285 D CB -0.354 40.281 40.800 -0.275 0.000 0.925 285 D HN 0.356 nan 8.370 nan 0.000 0.524 286 R N -1.220 119.031 120.500 -0.415 0.000 2.580 286 R HA 0.225 4.565 4.340 -0.000 0.000 0.285 286 R C -0.422 175.526 176.300 -0.586 0.000 0.947 286 R CA -0.497 55.336 56.100 -0.446 0.000 1.102 286 R CB 0.100 30.247 30.300 -0.254 0.000 1.696 286 R HN -0.149 nan 8.270 nan 0.000 0.506 287 D N 0.818 120.967 120.400 -0.419 0.000 2.423 287 D HA 0.222 4.862 4.640 -0.000 0.000 0.255 287 D C -0.770 175.250 176.300 -0.466 0.000 1.174 287 D CA 0.197 54.014 54.000 -0.306 0.000 1.008 287 D CB 0.640 41.456 40.800 0.025 0.000 1.101 287 D HN 0.049 nan 8.370 nan 0.000 0.516 288 W N -0.050 121.181 121.300 -0.116 0.000 2.785 288 W HA 0.488 5.148 4.660 0.000 0.000 0.333 288 W C -0.621 175.696 176.519 -0.336 0.000 1.062 288 W CA -0.746 56.473 57.345 -0.210 0.000 1.233 288 W CB 0.906 30.100 29.460 -0.444 0.000 1.413 288 W HN -0.082 nan 8.180 nan 0.000 0.489 289 L N 2.832 123.988 121.223 -0.111 0.000 2.272 289 L HA 0.360 4.700 4.340 -0.000 0.000 0.289 289 L C 0.480 177.062 176.870 -0.481 0.000 1.032 289 L CA -0.598 53.922 54.840 -0.533 0.000 0.810 289 L CB 1.201 42.862 42.059 -0.664 0.000 1.205 289 L HN 0.548 nan 8.230 nan 0.000 0.422 290 Q N 2.805 122.261 119.800 -0.573 0.000 2.225 290 Q HA 0.257 4.597 4.340 -0.000 0.000 0.259 290 Q C -0.797 175.130 176.000 -0.122 0.000 0.872 290 Q CA -0.449 55.203 55.803 -0.253 0.000 1.042 290 Q CB 0.203 28.852 28.738 -0.149 0.000 1.142 290 Q HN 0.421 nan 8.270 nan 0.000 0.463 291 F N 1.444 121.444 119.950 0.084 0.000 2.602 291 F HA -0.011 4.516 4.527 -0.000 0.000 0.367 291 F C 0.856 176.818 175.800 0.270 0.000 1.126 291 F CA -0.405 57.675 58.000 0.135 0.000 1.321 291 F CB 0.194 39.262 39.000 0.113 0.000 1.094 291 F HN -0.008 nan 8.300 nan 0.000 0.594 292 D N 2.193 122.867 120.400 0.457 0.000 2.440 292 D HA 0.179 4.819 4.640 -0.000 0.000 0.239 292 D C 0.808 177.326 176.300 0.363 0.000 1.084 292 D CA -0.745 53.488 54.000 0.388 0.000 0.843 292 D CB 1.037 42.109 40.800 0.452 0.000 1.097 292 D HN 0.648 nan 8.370 nan 0.000 0.531 293 C N 3.284 122.734 119.300 0.250 0.000 2.411 293 C HA 0.024 4.484 4.460 -0.000 0.000 0.279 293 C C 2.452 177.526 174.990 0.141 0.000 1.288 293 C CA 0.884 60.020 59.018 0.196 0.000 1.764 293 C CB -1.337 26.383 27.740 -0.034 0.000 1.974 293 C HN 0.606 nan 8.230 nan 0.000 0.498 294 A N 0.949 123.834 122.820 0.108 0.000 2.019 294 A HA 0.123 4.443 4.320 -0.000 0.000 0.219 294 A C 2.143 179.718 177.584 -0.014 0.000 1.164 294 A CA 1.703 53.716 52.037 -0.040 0.000 0.644 294 A CB -0.525 18.326 19.000 -0.249 0.000 0.805 294 A HN 0.761 nan 8.150 nan 0.000 0.449 295 L N -1.118 120.147 121.223 0.071 0.000 2.693 295 L HA 0.180 4.519 4.340 -0.000 0.000 0.235 295 L C 0.263 177.094 176.870 -0.066 0.000 1.127 295 L CA 0.056 54.850 54.840 -0.076 0.000 0.914 295 L CB 0.522 42.572 42.059 -0.015 0.000 1.193 295 L HN 0.123 nan 8.230 nan 0.000 0.502 296 S N -0.698 115.076 115.700 0.125 0.000 2.256 296 S HA 0.286 4.755 4.470 -0.000 0.000 0.210 296 S C -0.427 174.349 174.600 0.292 0.000 1.329 296 S CA -0.483 57.840 58.200 0.204 0.000 1.267 296 S CB -0.065 63.351 63.200 0.359 0.000 1.086 296 S HN 0.348 nan 8.310 nan 0.000 0.468 297 Y N 0.310 120.719 120.300 0.182 0.000 4.409 297 Y HA -0.260 4.290 4.550 0.000 0.000 0.228 297 Y C 1.179 177.323 175.900 0.408 0.000 1.108 297 Y CA 0.970 59.263 58.100 0.321 0.000 1.955 297 Y CB -2.105 36.658 38.460 0.505 0.000 1.615 297 Y HN 0.852 nan 8.280 nan 0.000 0.665 298 G N -0.470 108.529 108.800 0.332 0.000 2.750 298 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.228 298 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.228 298 G C 0.316 175.333 174.900 0.196 0.000 1.367 298 G CA -0.225 45.034 45.100 0.264 0.000 0.871 298 G HN 0.790 nan 8.290 nan 0.000 0.560 299 L N 0.011 121.276 121.223 0.071 0.000 2.141 299 L HA 0.039 4.379 4.340 -0.000 0.000 0.209 299 L C 2.999 179.877 176.870 0.013 0.000 1.094 299 L CA 2.952 57.720 54.840 -0.119 0.000 0.763 299 L CB -0.895 40.720 42.059 -0.740 0.000 0.908 299 L HN 0.755 nan 8.230 nan 0.000 0.437 300 C N -0.347 119.052 119.300 0.166 0.000 2.425 300 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 300 C C 2.700 177.506 174.990 -0.308 0.000 1.280 300 C CA 1.060 60.057 59.018 -0.035 0.000 1.744 300 C CB -0.798 26.754 27.740 -0.313 0.000 1.989 300 C HN 0.671 nan 8.230 nan 0.000 0.491 301 E N -0.326 119.725 120.200 -0.247 0.000 2.086 301 E HA -0.136 4.213 4.350 -0.000 0.000 0.190 301 E C 1.865 178.438 176.600 -0.045 0.000 0.975 301 E CA 0.969 57.261 56.400 -0.180 0.000 0.813 301 E CB -0.602 29.168 29.700 0.115 0.000 0.768 301 E HN 0.666 nan 8.360 nan 0.000 0.457 302 Y N 1.363 121.625 120.300 -0.063 0.000 2.256 302 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 302 Y C 2.014 177.867 175.900 -0.078 0.000 1.155 302 Y CA 2.151 60.220 58.100 -0.051 0.000 1.203 302 Y CB 0.044 38.485 38.460 -0.032 0.000 0.980 302 Y HN 0.166 nan 8.280 nan 0.000 0.530 303 Q N -0.665 119.153 119.800 0.029 0.000 2.167 303 Q HA -0.180 4.159 4.340 -0.000 0.000 0.202 303 Q C 2.283 178.214 176.000 -0.115 0.000 0.970 303 Q CA 1.297 57.099 55.803 -0.001 0.000 0.855 303 Q CB -0.134 28.635 28.738 0.051 0.000 0.911 303 Q HN 0.492 nan 8.270 nan 0.000 0.438 304 R N -0.323 120.053 120.500 -0.207 0.000 2.090 304 R HA -0.050 4.290 4.340 -0.000 0.000 0.228 304 R C 2.272 178.402 176.300 -0.283 0.000 1.110 304 R CA 1.449 57.360 56.100 -0.315 0.000 0.973 304 R CB -0.143 29.829 30.300 -0.546 0.000 0.869 304 R HN 0.176 nan 8.270 nan 0.000 0.440 305 T N 1.633 116.017 114.554 -0.283 0.000 2.746 305 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 305 T C 1.826 176.338 174.700 -0.313 0.000 1.039 305 T CA 0.949 62.840 62.100 -0.349 0.000 1.142 305 T CB -0.100 68.427 68.868 -0.568 0.000 0.866 305 T HN 0.133 nan 8.240 nan 0.000 0.444 306 L N 0.693 121.731 121.223 -0.308 0.000 2.131 306 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 306 L C 2.777 179.600 176.870 -0.079 0.000 1.092 306 L CA 1.156 55.894 54.840 -0.171 0.000 0.759 306 L CB -0.388 41.613 42.059 -0.096 0.000 0.903 306 L HN 0.205 nan 8.230 nan 0.000 0.435 307 E N -0.013 120.132 120.200 -0.092 0.000 2.106 307 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 307 E C 2.103 178.678 176.600 -0.040 0.000 0.984 307 E CA 0.979 57.343 56.400 -0.060 0.000 0.806 307 E CB -0.111 29.533 29.700 -0.093 0.000 0.750 307 E HN 0.189 nan 8.360 nan 0.000 0.458 308 V N 0.805 120.681 119.914 -0.063 0.000 2.343 308 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 308 V C 2.395 178.533 176.094 0.072 0.000 1.051 308 V CA 1.423 63.726 62.300 0.004 0.000 1.036 308 V CB -0.460 31.323 31.823 -0.067 0.000 0.654 308 V HN 0.335 nan 8.190 nan 0.000 0.451 309 L N -0.315 120.908 121.223 0.001 0.000 2.042 309 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 309 L C 2.572 179.541 176.870 0.166 0.000 1.076 309 L CA 1.963 56.849 54.840 0.076 0.000 0.749 309 L CB -0.801 41.302 42.059 0.074 0.000 0.893 309 L HN 0.328 nan 8.230 nan 0.000 0.432 310 K N 0.199 120.652 120.400 0.089 0.000 2.063 310 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 310 K C 1.939 178.565 176.600 0.044 0.000 1.048 310 K CA 1.842 58.169 56.287 0.066 0.000 0.928 310 K CB -0.259 32.258 32.500 0.029 0.000 0.713 310 K HN 0.140 nan 8.250 nan 0.000 0.442 311 T N -0.143 114.423 114.554 0.020 0.000 2.962 311 T HA -0.069 4.281 4.350 -0.000 0.000 0.270 311 T C 0.784 175.340 174.700 -0.240 0.000 1.088 311 T CA 0.991 63.032 62.100 -0.098 0.000 1.127 311 T CB -0.195 68.601 68.868 -0.120 0.000 0.883 311 T HN 0.330 nan 8.240 nan 0.000 0.493 312 H N -0.587 118.520 119.070 0.061 0.000 2.592 312 H HA 0.358 4.914 4.556 -0.000 0.000 0.279 312 H C 1.708 177.156 175.328 0.200 0.000 1.089 312 H CA 0.346 56.466 56.048 0.120 0.000 1.150 312 H CB 0.547 30.383 29.762 0.123 0.000 1.575 312 H HN 0.464 nan 8.280 nan 0.000 0.547 313 G N 0.934 109.849 108.800 0.191 0.000 2.143 313 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 313 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 313 G C -0.434 174.509 174.900 0.073 0.000 0.991 313 G CA -0.040 45.116 45.100 0.092 0.000 0.689 313 G HN 0.249 nan 8.290 nan 0.000 0.522 314 W N 0.601 121.904 121.300 0.006 0.000 2.449 314 W HA 0.697 5.357 4.660 -0.000 0.000 0.331 314 W C 0.759 177.272 176.519 -0.010 0.000 1.119 314 W CA -0.152 57.186 57.345 -0.012 0.000 1.240 314 W CB 1.537 30.993 29.460 -0.005 0.000 1.251 314 W HN 0.235 nan 8.180 nan 0.000 0.576 315 S N 2.728 118.536 115.700 0.180 0.000 2.554 315 S HA 0.310 4.780 4.470 -0.000 0.000 0.278 315 S C -1.587 173.117 174.600 0.174 0.000 1.242 315 S CA -1.394 56.878 58.200 0.121 0.000 1.051 315 S CB 1.104 64.328 63.200 0.041 0.000 0.986 315 S HN 0.220 nan 8.310 nan 0.000 0.502 316 P HA -0.041 nan 4.420 nan 0.000 0.225 316 P C 1.207 178.615 177.300 0.180 0.000 1.148 316 P CA 0.762 63.953 63.100 0.152 0.000 0.779 316 P CB -0.038 31.732 31.700 0.116 0.000 0.780 317 S N -1.311 114.484 115.700 0.158 0.000 2.603 317 S HA -0.016 4.454 4.470 -0.000 0.000 0.229 317 S C 1.662 176.412 174.600 0.250 0.000 0.972 317 S CA 0.398 58.710 58.200 0.186 0.000 0.935 317 S CB -0.630 62.648 63.200 0.130 0.000 0.769 317 S HN 0.026 nan 8.310 nan 0.000 0.536 318 R N 0.185 120.819 120.500 0.223 0.000 2.317 318 R HA 0.272 4.612 4.340 -0.000 0.000 0.208 318 R C -0.194 176.330 176.300 0.373 0.000 0.914 318 R CA -0.030 56.202 56.100 0.220 0.000 1.060 318 R CB -0.789 29.679 30.300 0.279 0.000 1.015 318 R HN 0.412 nan 8.270 nan 0.000 0.498 319 C N 1.606 121.106 119.300 0.334 0.000 2.307 319 C HA 0.528 4.988 4.460 -0.000 0.000 0.340 319 C C 0.669 175.841 174.990 0.302 0.000 1.275 319 C CA -0.621 58.566 59.018 0.283 0.000 1.811 319 C CB 0.030 27.945 27.740 0.292 0.000 2.372 319 C HN 0.262 nan 8.230 nan 0.000 0.531 320 I N 4.968 125.672 120.570 0.224 0.000 2.641 320 I HA 0.226 4.396 4.170 -0.000 0.000 0.275 320 I C -2.409 173.786 176.117 0.130 0.000 1.129 320 I CA -1.497 59.916 61.300 0.190 0.000 1.094 320 I CB 1.211 39.310 38.000 0.165 0.000 1.232 320 I HN 0.324 nan 8.210 nan 0.000 0.503 321 P HA -0.082 nan 4.420 nan 0.000 0.265 321 P C -0.422 176.909 177.300 0.051 0.000 1.187 321 P CA 0.448 63.596 63.100 0.079 0.000 0.766 321 P CB 0.311 31.997 31.700 -0.024 0.000 0.820 322 H N 1.692 120.771 119.070 0.015 0.000 2.508 322 H HA 0.390 4.946 4.556 -0.000 0.000 0.358 322 H C 1.251 176.558 175.328 -0.034 0.000 1.212 322 H CA 0.628 56.693 56.048 0.028 0.000 1.356 322 H CB 0.710 30.537 29.762 0.108 0.000 1.525 322 H HN 0.689 nan 8.280 nan 0.000 0.578 323 G N 0.709 108.972 108.800 -0.896 0.000 2.339 323 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.209 323 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.209 323 G C 1.077 175.778 174.900 -0.332 0.000 1.015 323 G CA 0.435 45.298 45.100 -0.396 0.000 0.635 323 G HN 1.633 nan 8.290 nan 0.000 0.499 324 G N 0.281 108.689 108.800 -0.654 0.000 2.305 324 G HA2 0.064 4.024 3.960 -0.000 0.000 0.287 324 G HA3 0.064 4.024 3.960 -0.000 0.000 0.287 324 G C 0.131 174.878 174.900 -0.255 0.000 1.036 324 G CA 1.659 46.383 45.100 -0.626 0.000 0.887 324 G HN 2.393 nan 8.290 nan 0.000 0.505 325 H N -3.982 115.030 119.070 -0.096 0.000 2.651 325 H HA 0.756 5.311 4.556 -0.000 0.000 0.353 325 H C 1.101 176.417 175.328 -0.020 0.000 1.178 325 H CA -0.862 55.207 56.048 0.034 0.000 1.224 325 H CB 0.740 30.489 29.762 -0.022 0.000 1.702 325 H HN 0.006 nan 8.280 nan 0.000 0.550 326 Q N 0.432 120.388 119.800 0.260 0.000 2.226 326 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 326 Q C 1.854 177.872 176.000 0.029 0.000 0.975 326 Q CA 1.473 57.330 55.803 0.090 0.000 0.866 326 Q CB -0.178 28.573 28.738 0.022 0.000 0.915 326 Q HN 0.751 nan 8.270 nan 0.000 0.440 327 M N -0.146 119.552 119.600 0.164 0.000 2.080 327 M HA -0.165 4.315 4.480 -0.000 0.000 0.260 327 M C 1.802 178.112 176.300 0.016 0.000 1.068 327 M CA 1.726 57.062 55.300 0.061 0.000 1.109 327 M CB -0.388 32.228 32.600 0.027 0.000 1.342 327 M HN 0.054 nan 8.290 nan 0.000 0.405 328 S N 0.433 116.148 115.700 0.026 0.000 2.368 328 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 328 S C 1.869 176.387 174.600 -0.136 0.000 1.030 328 S CA 1.593 59.685 58.200 -0.180 0.000 0.999 328 S CB -0.655 62.308 63.200 -0.395 0.000 0.844 328 S HN 0.559 nan 8.310 nan 0.000 0.459 329 L N 1.773 122.935 121.223 -0.100 0.000 2.043 329 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 329 L C 2.405 179.231 176.870 -0.074 0.000 1.075 329 L CA 1.096 55.894 54.840 -0.070 0.000 0.752 329 L CB -0.651 41.394 42.059 -0.024 0.000 0.891 329 L HN 0.358 nan 8.230 nan 0.000 0.432 330 N N 0.214 118.891 118.700 -0.038 0.000 2.106 330 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 330 N C 1.943 177.452 175.510 -0.001 0.000 1.029 330 N CA 1.447 54.521 53.050 0.040 0.000 0.848 330 N CB -0.074 38.446 38.487 0.055 0.000 1.007 330 N HN 0.336 nan 8.380 nan 0.000 0.423 331 I N 1.385 121.897 120.570 -0.097 0.000 2.226 331 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 331 I C 2.494 178.565 176.117 -0.077 0.000 1.100 331 I CA 0.811 62.025 61.300 -0.144 0.000 1.374 331 I CB -0.348 37.480 38.000 -0.286 0.000 1.057 331 I HN 0.051 nan 8.210 nan 0.000 0.413 332 A N 0.973 123.754 122.820 -0.064 0.000 1.858 332 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 332 A C 2.570 180.146 177.584 -0.012 0.000 1.190 332 A CA 2.033 54.063 52.037 -0.012 0.000 0.617 332 A CB -0.929 18.069 19.000 -0.004 0.000 0.827 332 A HN 0.426 nan 8.150 nan 0.000 0.443 333 A N -0.839 121.941 122.820 -0.066 0.000 1.933 333 A HA 0.148 4.468 4.320 -0.000 0.000 0.218 333 A C 2.345 179.938 177.584 0.015 0.000 1.175 333 A CA 1.966 53.933 52.037 -0.116 0.000 0.628 333 A CB -1.168 17.566 19.000 -0.443 0.000 0.814 333 A HN 0.716 nan 8.150 nan 0.000 0.444 334 G N -0.838 108.008 108.800 0.077 0.000 2.426 334 G HA2 0.102 4.062 3.960 -0.000 0.000 0.214 334 G HA3 0.102 4.062 3.960 -0.000 0.000 0.214 334 G C 1.274 176.172 174.900 -0.002 0.000 1.156 334 G CA 0.711 45.871 45.100 0.099 0.000 0.802 334 G HN 0.406 nan 8.290 nan 0.000 0.534 335 L N 0.352 121.544 121.223 -0.052 0.000 2.640 335 L HA 0.331 4.671 4.340 -0.000 0.000 0.230 335 L C 1.528 178.395 176.870 -0.004 0.000 1.123 335 L CA 0.247 55.030 54.840 -0.096 0.000 0.900 335 L CB 0.223 42.181 42.059 -0.169 0.000 1.146 335 L HN 0.307 nan 8.230 nan 0.000 0.484 336 G N 1.394 110.212 108.800 0.030 0.000 2.256 336 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.272 336 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.272 336 G C 0.089 175.051 174.900 0.103 0.000 1.076 336 G CA -0.142 44.997 45.100 0.065 0.000 0.882 336 G HN 0.207 nan 8.290 nan 0.000 0.497 337 L N -0.827 120.465 121.223 0.115 0.000 2.479 337 L HA 0.503 4.843 4.340 -0.000 0.000 0.248 337 L C 2.102 179.096 176.870 0.205 0.000 1.205 337 L CA 0.068 55.011 54.840 0.171 0.000 0.817 337 L CB 0.256 42.414 42.059 0.165 0.000 1.162 337 L HN 0.215 nan 8.230 nan 0.000 0.486 338 G N -0.845 108.125 108.800 0.283 0.000 2.484 338 G HA2 0.351 4.311 3.960 -0.000 0.000 0.218 338 G HA3 0.351 4.311 3.960 -0.000 0.000 0.218 338 G C 0.540 175.649 174.900 0.349 0.000 1.130 338 G CA 0.745 46.062 45.100 0.362 0.000 0.784 338 G HN 0.948 nan 8.290 nan 0.000 0.543 339 G N -1.130 107.849 108.800 0.298 0.000 2.368 339 G HA2 0.272 4.232 3.960 -0.000 0.000 0.269 339 G HA3 0.272 4.232 3.960 -0.000 0.000 0.269 339 G C -1.795 173.199 174.900 0.157 0.000 1.291 339 G CA -0.268 45.013 45.100 0.301 0.000 0.903 339 G HN 0.436 nan 8.290 nan 0.000 0.483 340 N N -0.653 118.081 118.700 0.057 0.000 2.494 340 N HA 0.411 5.151 4.740 -0.000 0.000 0.270 340 N C -1.063 174.298 175.510 -0.248 0.000 1.285 340 N CA -0.535 52.471 53.050 -0.073 0.000 0.812 340 N CB 2.611 41.013 38.487 -0.142 0.000 1.557 340 N HN 0.633 nan 8.380 nan 0.000 0.487 341 E N 0.529 120.486 120.200 -0.405 0.000 2.349 341 E HA 0.307 4.657 4.350 -0.000 0.000 0.262 341 E C -1.348 174.694 176.600 -0.930 0.000 1.088 341 E CA -0.265 55.560 56.400 -0.958 0.000 0.899 341 E CB 1.179 30.447 29.700 -0.721 0.000 1.044 341 E HN 0.352 nan 8.360 nan 0.000 0.420 342 S N 2.225 117.261 115.700 -1.107 0.000 2.546 342 S HA 0.393 4.863 4.470 -0.000 0.000 0.272 342 S C -1.880 172.284 174.600 -0.726 0.000 1.140 342 S CA -0.638 57.084 58.200 -0.797 0.000 0.920 342 S CB 0.478 63.424 63.200 -0.423 0.000 1.083 342 S HN 0.451 nan 8.310 nan 0.000 0.476 343 Y N 3.392 123.528 120.300 -0.275 0.000 2.944 343 Y HA 0.406 4.955 4.550 -0.000 0.000 0.335 343 Y C -2.426 173.413 175.900 -0.102 0.000 1.075 343 Y CA -2.423 55.591 58.100 -0.144 0.000 1.240 343 Y CB 0.221 38.751 38.460 0.117 0.000 1.167 343 Y HN 0.413 nan 8.280 nan 0.000 0.555 344 P HA 0.029 nan 4.420 nan 0.000 0.269 344 P C -0.220 177.162 177.300 0.136 0.000 1.215 344 P CA -0.008 63.174 63.100 0.136 0.000 0.780 344 P CB 0.555 32.415 31.700 0.266 0.000 0.898 345 D N 1.610 122.057 120.400 0.078 0.000 2.971 345 D HA -0.229 4.410 4.640 -0.000 0.000 0.212 345 D C -0.845 175.390 176.300 -0.107 0.000 1.243 345 D CA 0.800 54.795 54.000 -0.009 0.000 0.781 345 D CB -1.318 39.474 40.800 -0.012 0.000 0.894 345 D HN 0.366 nan 8.370 nan 0.000 0.392 346 L N 0.598 121.718 121.223 -0.172 0.000 3.882 346 L HA 0.074 4.414 4.340 -0.000 0.000 0.266 346 L C 0.018 176.652 176.870 -0.393 0.000 1.003 346 L CA -0.887 53.640 54.840 -0.522 0.000 1.166 346 L CB 0.673 42.346 42.059 -0.643 0.000 1.952 346 L HN 0.354 nan 8.230 nan 0.000 0.567 347 F N -0.216 119.665 119.950 -0.115 0.000 2.748 347 F HA -0.273 4.254 4.527 -0.000 0.000 0.370 347 F C 1.197 177.015 175.800 0.031 0.000 0.620 347 F CA 0.453 58.426 58.000 -0.045 0.000 1.233 347 F CB -1.002 37.961 39.000 -0.062 0.000 1.708 347 F HN 0.552 nan 8.300 nan 0.000 0.298 348 Q N 2.497 122.345 119.800 0.080 0.000 2.432 348 Q HA 0.073 4.413 4.340 -0.000 0.000 0.264 348 Q C -0.867 175.094 176.000 -0.066 0.000 1.035 348 Q CA -0.453 55.347 55.803 -0.004 0.000 0.908 348 Q CB 0.196 28.913 28.738 -0.034 0.000 1.280 348 Q HN 0.102 nan 8.270 nan 0.000 0.455 349 P HA -0.113 nan 4.420 nan 0.000 0.229 349 P C -0.363 176.657 177.300 -0.466 0.000 1.160 349 P CA 0.761 63.629 63.100 -0.386 0.000 0.777 349 P CB 0.124 31.527 31.700 -0.494 0.000 0.814 350 Y N 1.397 121.491 120.300 -0.343 0.000 2.643 350 Y HA 0.367 4.917 4.550 -0.001 0.000 0.353 350 Y C 1.849 177.601 175.900 -0.246 0.000 1.257 350 Y CA 1.005 58.642 58.100 -0.772 0.000 1.779 350 Y CB -0.841 36.969 38.460 -1.084 0.000 1.495 350 Y HN 0.177 nan 8.280 nan 0.000 0.466 351 G N -0.043 108.861 108.800 0.175 0.000 2.249 351 G HA2 0.341 4.301 3.960 -0.000 0.000 0.089 351 G HA3 0.341 4.301 3.960 -0.000 0.000 0.089 351 G C 0.143 175.093 174.900 0.083 0.000 1.206 351 G CA -0.066 45.222 45.100 0.312 0.000 1.190 351 G HN 1.122 nan 8.290 nan 0.000 0.454 352 G N -0.638 108.083 108.800 -0.131 0.000 2.750 352 G HA2 0.221 4.181 3.960 -0.000 0.000 0.333 352 G HA3 0.221 4.181 3.960 -0.000 0.000 0.333 352 G C -0.012 174.647 174.900 -0.401 0.000 1.363 352 G CA 0.616 45.510 45.100 -0.344 0.000 0.919 352 G HN 1.413 nan 8.290 nan 0.000 0.559 353 F N -0.101 119.896 119.950 0.078 0.000 2.509 353 F HA 0.611 5.138 4.527 -0.000 0.000 0.334 353 F C -1.788 174.055 175.800 0.071 0.000 1.060 353 F CA -2.171 55.866 58.000 0.061 0.000 0.997 353 F CB 1.054 40.062 39.000 0.014 0.000 1.271 353 F HN 0.231 nan 8.300 nan 0.000 0.488 354 P HA 0.056 nan 4.420 nan 0.000 0.271 354 P C -1.054 176.324 177.300 0.130 0.000 1.216 354 P CA -0.176 63.026 63.100 0.169 0.000 0.771 354 P CB 0.380 32.161 31.700 0.134 0.000 0.864 355 D N 2.609 123.069 120.400 0.100 0.000 2.662 355 D HA 0.107 4.747 4.640 -0.000 0.000 0.233 355 D C 1.608 177.937 176.300 0.048 0.000 1.129 355 D CA 2.091 56.133 54.000 0.070 0.000 0.851 355 D CB -0.016 40.817 40.800 0.055 0.000 1.152 355 D HN 0.681 nan 8.370 nan 0.000 0.507 356 G N 1.328 110.149 108.800 0.034 0.000 2.376 356 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.208 356 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.208 356 G C 0.528 175.422 174.900 -0.011 0.000 1.032 356 G CA -0.035 45.072 45.100 0.011 0.000 0.641 356 G HN 0.671 nan 8.290 nan 0.000 0.503 357 V N 2.041 121.952 119.914 -0.005 0.000 3.393 357 V HA 0.392 4.512 4.120 -0.000 0.000 0.296 357 V C 0.482 176.495 176.094 -0.135 0.000 1.204 357 V CA 0.655 62.916 62.300 -0.064 0.000 1.323 357 V CB 0.847 32.642 31.823 -0.046 0.000 1.017 357 V HN 0.550 nan 8.190 nan 0.000 0.511 358 R N 3.128 123.499 120.500 -0.214 0.000 2.574 358 R HA 0.463 4.803 4.340 -0.000 0.000 0.288 358 R C -1.515 174.574 176.300 -0.352 0.000 1.004 358 R CA -0.604 55.355 56.100 -0.235 0.000 0.895 358 R CB 2.039 32.250 30.300 -0.150 0.000 1.191 358 R HN 0.549 nan 8.270 nan 0.000 0.444 359 V N 4.348 124.019 119.914 -0.405 0.000 2.304 359 V HA 0.246 4.366 4.120 -0.000 0.000 0.262 359 V C 0.002 175.897 176.094 -0.332 0.000 1.061 359 V CA -0.297 61.699 62.300 -0.508 0.000 0.872 359 V CB 0.673 32.022 31.823 -0.790 0.000 1.077 359 V HN 0.555 nan 8.190 nan 0.000 0.480 360 E N 4.746 124.816 120.200 -0.216 0.000 2.185 360 E HA 0.409 4.759 4.350 -0.000 0.000 0.261 360 E C -0.511 176.064 176.600 -0.041 0.000 0.879 360 E CA -0.771 55.556 56.400 -0.122 0.000 0.756 360 E CB 1.245 30.889 29.700 -0.093 0.000 1.152 360 E HN 0.583 nan 8.360 nan 0.000 0.416 361 N N 2.103 120.791 118.700 -0.019 0.000 2.727 361 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 361 N C 0.693 176.331 175.510 0.214 0.000 1.040 361 N CA 1.098 54.193 53.050 0.076 0.000 0.712 361 N CB -1.203 37.326 38.487 0.071 0.000 0.912 361 N HN 1.091 nan 8.380 nan 0.000 0.545 362 G N -0.844 107.982 108.800 0.044 0.000 2.212 362 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 362 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 362 G C -0.082 174.687 174.900 -0.219 0.000 1.002 362 G CA 1.412 46.488 45.100 -0.039 0.000 0.729 362 G HN 0.847 nan 8.290 nan 0.000 0.517 363 H N -1.161 117.844 119.070 -0.108 0.000 2.865 363 H HA 0.725 5.281 4.556 -0.000 0.000 0.372 363 H C 0.192 175.386 175.328 -0.223 0.000 1.173 363 H CA -0.279 55.707 56.048 -0.103 0.000 1.147 363 H CB 1.668 31.424 29.762 -0.009 0.000 1.805 363 H HN 0.584 nan 8.280 nan 0.000 0.553 364 I N -2.112 118.397 120.570 -0.102 0.000 3.042 364 I HA 0.707 4.877 4.170 -0.000 0.000 0.310 364 I C -0.819 175.227 176.117 -0.118 0.000 1.117 364 I CA -0.542 60.623 61.300 -0.225 0.000 1.003 364 I CB 2.418 40.148 38.000 -0.451 0.000 1.228 364 I HN 0.442 nan 8.210 nan 0.000 0.443 365 T N 4.948 119.427 114.554 -0.125 0.000 2.791 365 T HA 0.470 4.820 4.350 -0.000 0.000 0.288 365 T C -0.102 174.538 174.700 -0.100 0.000 0.999 365 T CA -0.466 61.576 62.100 -0.096 0.000 0.952 365 T CB 0.915 69.743 68.868 -0.066 0.000 0.938 365 T HN 0.466 nan 8.240 nan 0.000 0.444 366 M N 5.951 125.451 119.600 -0.166 0.000 2.356 366 M HA 0.170 4.650 4.480 -0.000 0.000 0.348 366 M C -1.957 174.355 176.300 0.020 0.000 1.595 366 M CA -2.180 53.020 55.300 -0.168 0.000 1.095 366 M CB -0.459 31.768 32.600 -0.623 0.000 1.963 366 M HN 0.319 nan 8.290 nan 0.000 0.459 367 P HA 0.118 nan 4.420 nan 0.000 0.277 367 P C -0.629 176.805 177.300 0.223 0.000 1.240 367 P CA -0.269 62.904 63.100 0.122 0.000 0.798 367 P CB 0.958 32.704 31.700 0.076 0.000 0.979 368 D N 2.279 122.780 120.400 0.169 0.000 2.671 368 D HA 0.162 4.802 4.640 -0.000 0.000 0.228 368 D C 0.208 176.533 176.300 0.041 0.000 1.102 368 D CA 0.320 54.388 54.000 0.113 0.000 1.044 368 D CB -0.178 40.657 40.800 0.059 0.000 1.113 368 D HN 0.237 nan 8.370 nan 0.000 0.480 369 L N 2.262 123.523 121.223 0.062 0.000 2.357 369 L HA 0.332 4.671 4.340 -0.000 0.000 0.273 369 L C -1.888 174.972 176.870 -0.016 0.000 1.080 369 L CA -1.891 52.962 54.840 0.023 0.000 0.803 369 L CB 1.126 43.208 42.059 0.038 0.000 1.174 369 L HN -0.064 nan 8.230 nan 0.000 0.443 370 P HA 0.121 nan 4.420 nan 0.000 0.271 370 P C 0.365 177.654 177.300 -0.019 0.000 1.216 370 P CA 0.540 63.621 63.100 -0.032 0.000 0.776 370 P CB 1.110 32.801 31.700 -0.016 0.000 0.881 371 G N 2.833 111.620 108.800 -0.022 0.000 2.552 371 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.265 371 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.265 371 G C 0.895 175.772 174.900 -0.039 0.000 1.234 371 G CA 0.103 45.201 45.100 -0.002 0.000 0.944 371 G HN 0.431 nan 8.290 nan 0.000 0.568 372 I N 1.738 122.241 120.570 -0.111 0.000 2.394 372 I HA 0.180 4.350 4.170 -0.000 0.000 0.251 372 I C 2.357 178.312 176.117 -0.270 0.000 1.136 372 I CA 1.748 62.878 61.300 -0.283 0.000 1.425 372 I CB -0.435 37.135 38.000 -0.716 0.000 1.079 372 I HN 1.956 nan 8.210 nan 0.000 0.425 373 G N -0.097 108.597 108.800 -0.178 0.000 2.134 373 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.209 373 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.209 373 G C 0.626 175.543 174.900 0.029 0.000 0.993 373 G CA -0.216 44.854 45.100 -0.049 0.000 0.669 373 G HN 0.334 nan 8.290 nan 0.000 0.519 374 F N 0.629 120.658 119.950 0.132 0.000 2.202 374 F HA -0.044 4.483 4.527 0.000 0.000 0.301 374 F C 2.537 178.371 175.800 0.058 0.000 1.082 374 F CA 1.413 59.502 58.000 0.149 0.000 1.313 374 F CB 0.026 39.175 39.000 0.249 0.000 1.024 374 F HN 0.250 nan 8.300 nan 0.000 0.495 375 E N 0.214 120.465 120.200 0.085 0.000 2.209 375 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 375 E C 2.353 178.889 176.600 -0.106 0.000 0.993 375 E CA 1.036 57.249 56.400 -0.311 0.000 0.819 375 E CB -0.763 28.684 29.700 -0.422 0.000 0.745 375 E HN 0.376 nan 8.360 nan 0.000 0.477 376 G N 0.225 109.034 108.800 0.014 0.000 2.559 376 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 376 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 376 G C 0.618 175.566 174.900 0.080 0.000 1.126 376 G CA 0.034 45.160 45.100 0.043 0.000 0.778 376 G HN 0.097 nan 8.290 nan 0.000 0.543 377 K N 1.251 121.725 120.400 0.122 0.000 2.419 377 K HA 0.288 4.608 4.320 -0.000 0.000 0.244 377 K C 1.734 178.403 176.600 0.114 0.000 1.045 377 K CA 0.134 56.494 56.287 0.121 0.000 1.004 377 K CB 0.669 33.260 32.500 0.153 0.000 1.376 377 K HN 0.148 nan 8.250 nan 0.000 0.460 378 S N 2.699 118.455 115.700 0.093 0.000 2.368 378 S HA -0.267 4.202 4.470 -0.000 0.000 0.226 378 S C 1.407 176.037 174.600 0.050 0.000 1.044 378 S CA 1.924 60.184 58.200 0.101 0.000 1.062 378 S CB -0.373 62.867 63.200 0.068 0.000 0.931 378 S HN 0.814 nan 8.310 nan 0.000 0.440 379 D N 1.264 121.664 120.400 -0.001 0.000 2.218 379 D HA -0.083 4.557 4.640 -0.000 0.000 0.204 379 D C 2.013 178.228 176.300 -0.143 0.000 0.976 379 D CA 0.829 54.790 54.000 -0.066 0.000 0.853 379 D CB -0.398 40.361 40.800 -0.070 0.000 0.939 379 D HN 0.509 nan 8.370 nan 0.000 0.481 380 L N -0.941 120.208 121.223 -0.123 0.000 2.145 380 L HA -0.078 4.262 4.340 -0.000 0.000 0.201 380 L C 2.498 179.255 176.870 -0.189 0.000 1.075 380 L CA 0.460 55.155 54.840 -0.242 0.000 0.773 380 L CB -0.296 41.662 42.059 -0.168 0.000 0.936 380 L HN -0.121 nan 8.230 nan 0.000 0.451 381 Y N 1.375 121.575 120.300 -0.166 0.000 2.256 381 Y HA -0.321 4.230 4.550 0.001 0.000 0.288 381 Y C 2.600 178.386 175.900 -0.190 0.000 1.155 381 Y CA 1.943 59.938 58.100 -0.175 0.000 1.203 381 Y CB -0.255 38.175 38.460 -0.049 0.000 0.980 381 Y HN 0.131 nan 8.280 nan 0.000 0.530 382 K N 0.017 120.281 120.400 -0.227 0.000 2.032 382 K HA -0.275 4.045 4.320 -0.000 0.000 0.209 382 K C 1.995 178.410 176.600 -0.310 0.000 1.048 382 K CA 2.022 58.150 56.287 -0.264 0.000 0.927 382 K CB -0.180 32.236 32.500 -0.138 0.000 0.712 382 K HN 0.211 nan 8.250 nan 0.000 0.441 383 E N 0.442 120.470 120.200 -0.287 0.000 2.077 383 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 383 E C 1.959 178.390 176.600 -0.281 0.000 0.989 383 E CA 1.602 57.857 56.400 -0.243 0.000 0.800 383 E CB -0.021 29.521 29.700 -0.263 0.000 0.746 383 E HN 0.351 nan 8.360 nan 0.000 0.452 384 M N 0.278 119.602 119.600 -0.461 0.000 2.099 384 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 384 M C 2.116 178.052 176.300 -0.607 0.000 1.067 384 M CA 1.789 56.676 55.300 -0.689 0.000 1.124 384 M CB -0.416 31.412 32.600 -1.288 0.000 1.353 384 M HN 0.011 nan 8.290 nan 0.000 0.410 385 K N 0.611 120.573 120.400 -0.730 0.000 2.362 385 K HA 0.063 4.382 4.320 -0.000 0.000 0.200 385 K C 1.769 178.254 176.600 -0.192 0.000 1.046 385 K CA 1.255 57.293 56.287 -0.415 0.000 0.952 385 K CB -0.297 31.815 32.500 -0.646 0.000 0.753 385 K HN 0.220 nan 8.250 nan 0.000 0.466 386 A N 1.479 124.175 122.820 -0.208 0.000 2.014 386 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 386 A C 2.062 179.620 177.584 -0.043 0.000 1.163 386 A CA 0.760 52.733 52.037 -0.107 0.000 0.652 386 A CB -0.322 18.612 19.000 -0.109 0.000 0.808 386 A HN 0.339 nan 8.150 nan 0.000 0.449 387 L N -1.331 119.876 121.223 -0.026 0.000 2.068 387 L HA 0.414 4.754 4.340 -0.000 0.000 0.204 387 L C 0.777 177.698 176.870 0.085 0.000 1.076 387 L CA 1.749 56.614 54.840 0.043 0.000 0.753 387 L CB -0.253 41.855 42.059 0.082 0.000 0.910 387 L HN 0.409 nan 8.230 nan 0.000 0.439 388 A N -1.162 121.745 122.820 0.145 0.000 2.589 388 A HA 0.657 4.977 4.320 -0.000 0.000 0.296 388 A C -0.892 176.810 177.584 0.197 0.000 1.062 388 A CA -0.507 51.621 52.037 0.152 0.000 0.686 388 A CB 1.055 20.145 19.000 0.151 0.000 1.282 388 A HN 0.230 nan 8.150 nan 0.000 0.404 389 E N 0.000 120.277 120.200 0.129 0.000 2.725 389 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 389 E CA 0.000 56.485 56.400 0.142 0.000 0.976 389 E CB 0.000 29.759 29.700 0.098 0.000 0.812 389 E HN 0.000 nan 8.360 nan 0.000 0.440