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 2iry_1_A DATA FIRST_RESID 5 DATA SEQUENCE GSASEQRVTL TNADKVLYPA TGTTKSDIFD YYAGVAEVML GHIAGRPATR DATA SEQUENCE KRWPNGVDQP AFFEKQLALS APPWLSRATV AHRSGTTTYP IIDSATGLAW DATA SEQUENCE IAQQAALEVH VPQWRFVAEP GSGELNPGPA TRLVFDLDPG EGVMMAQLAE DATA SEQUENCE VARAVRDLLA DIGLVTFPVT SGSKGLHLYT PLDEPVSSRG ATVLAKRVAQ DATA SEQUENCE RLEQAMPALV TSTMTKSLRA GKVFVDWSQN SGSKTTIAPY SLRGRTHPTV DATA SEQUENCE AAPRTWAELD DPALRQLSYD EVLTRIARDG DLLERLDA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 5 G C 0.000 174.899 174.900 -0.002 0.000 0.946 5 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 6 S N -0.272 115.423 115.700 -0.008 0.000 2.499 6 S HA 0.502 4.974 4.470 0.003 0.000 0.275 6 S C 1.698 176.297 174.600 -0.000 0.000 1.257 6 S CA 0.721 58.915 58.200 -0.009 0.000 1.050 6 S CB 0.982 64.169 63.200 -0.023 0.000 0.937 6 S HN 1.814 nan 8.310 nan 0.000 0.490 7 A N 4.225 127.051 122.820 0.009 0.000 1.978 7 A HA -0.043 4.279 4.320 0.003 0.000 0.220 7 A C 2.096 179.704 177.584 0.040 0.000 1.170 7 A CA 1.852 53.904 52.037 0.024 0.000 0.636 7 A CB -0.825 18.187 19.000 0.021 0.000 0.810 7 A HN 1.271 nan 8.150 nan 0.000 0.448 8 S N -0.708 115.004 115.700 0.021 0.000 2.597 8 S HA 0.175 4.647 4.470 0.003 0.000 0.224 8 S C 0.355 174.933 174.600 -0.037 0.000 0.955 8 S CA -0.065 58.154 58.200 0.032 0.000 0.933 8 S CB -0.287 62.925 63.200 0.019 0.000 0.788 8 S HN 0.611 nan 8.310 nan 0.000 0.488 9 E N 2.056 122.215 120.200 -0.068 0.000 2.417 9 E HA -0.009 4.343 4.350 0.003 0.000 0.261 9 E C -0.509 175.847 176.600 -0.407 0.000 1.000 9 E CA 0.103 56.400 56.400 -0.172 0.000 0.919 9 E CB 0.367 30.005 29.700 -0.103 0.000 0.955 9 E HN 0.490 nan 8.360 nan 0.000 0.455 10 Q N 4.516 123.904 119.800 -0.687 0.000 2.296 10 Q HA 0.368 4.710 4.340 0.003 0.000 0.257 10 Q C -0.589 174.928 176.000 -0.806 0.000 0.942 10 Q CA -0.089 54.810 55.803 -1.507 0.000 0.939 10 Q CB 1.455 29.245 28.738 -1.579 0.000 1.198 10 Q HN 0.363 nan 8.270 nan 0.000 0.429 11 R N 1.280 121.482 120.500 -0.498 0.000 2.673 11 R HA 0.675 5.017 4.340 0.003 0.000 0.281 11 R C -1.332 175.127 176.300 0.266 0.000 0.991 11 R CA -0.763 55.314 56.100 -0.038 0.000 0.896 11 R CB 2.180 32.504 30.300 0.040 0.000 1.201 11 R HN 0.286 nan 8.270 nan 0.000 0.457 12 V N 1.581 121.658 119.914 0.271 0.000 2.638 12 V HA 0.371 4.493 4.120 0.003 0.000 0.306 12 V C -0.539 175.714 176.094 0.265 0.000 1.052 12 V CA -0.702 61.826 62.300 0.379 0.000 0.885 12 V CB 2.444 34.572 31.823 0.507 0.000 0.999 12 V HN 0.776 nan 8.190 nan 0.000 0.424 13 T N 5.796 120.470 114.554 0.200 0.000 2.743 13 T HA 0.451 4.803 4.350 0.003 0.000 0.292 13 T C -0.354 174.355 174.700 0.015 0.000 0.972 13 T CA -0.223 61.929 62.100 0.086 0.000 0.967 13 T CB 0.993 69.903 68.868 0.071 0.000 0.926 13 T HN 0.404 nan 8.240 nan 0.000 0.459 14 L N 5.511 126.639 121.223 -0.158 0.000 2.361 14 L HA 0.391 4.733 4.340 0.003 0.000 0.278 14 L C 0.741 177.520 176.870 -0.153 0.000 1.113 14 L CA 0.306 54.974 54.840 -0.286 0.000 0.849 14 L CB 0.180 41.785 42.059 -0.756 0.000 1.155 14 L HN 0.780 nan 8.230 nan 0.000 0.452 15 T N 0.847 115.352 114.554 -0.083 0.000 2.945 15 T HA 0.429 4.781 4.350 0.003 0.000 0.286 15 T C 0.305 174.976 174.700 -0.048 0.000 1.025 15 T CA -0.427 61.644 62.100 -0.049 0.000 1.039 15 T CB 0.733 69.595 68.868 -0.011 0.000 1.068 15 T HN 0.693 nan 8.240 nan 0.000 0.497 16 N N -0.189 118.491 118.700 -0.033 0.000 2.725 16 N HA -0.209 4.533 4.740 0.003 0.000 0.251 16 N C 1.124 176.615 175.510 -0.031 0.000 1.031 16 N CA 0.325 53.361 53.050 -0.023 0.000 0.720 16 N CB -0.993 37.489 38.487 -0.009 0.000 0.930 16 N HN 0.856 nan 8.380 nan 0.000 0.543 17 A N 0.790 123.580 122.820 -0.050 0.000 1.978 17 A HA -0.236 4.085 4.320 0.003 0.000 0.220 17 A C 1.923 179.495 177.584 -0.020 0.000 1.170 17 A CA 1.950 53.953 52.037 -0.055 0.000 0.636 17 A CB -0.194 18.760 19.000 -0.078 0.000 0.810 17 A HN 0.665 nan 8.150 nan 0.000 0.448 18 D N -0.372 120.020 120.400 -0.014 0.000 2.349 18 D HA -0.038 4.604 4.640 0.003 0.000 0.224 18 D C 0.756 177.057 176.300 0.002 0.000 1.029 18 D CA 0.282 54.281 54.000 -0.003 0.000 0.879 18 D CB -0.456 40.342 40.800 -0.002 0.000 0.906 18 D HN 0.449 nan 8.370 nan 0.000 0.528 19 K N 1.105 121.505 120.400 0.000 0.000 2.416 19 K HA 0.170 4.492 4.320 0.003 0.000 0.283 19 K C -0.640 175.965 176.600 0.009 0.000 1.037 19 K CA -0.408 55.881 56.287 0.004 0.000 0.995 19 K CB 0.924 33.425 32.500 0.002 0.000 0.938 19 K HN -0.198 nan 8.250 nan 0.000 0.475 20 V N 7.396 127.316 119.914 0.009 0.000 2.455 20 V HA 0.030 4.152 4.120 0.003 0.000 0.273 20 V C 1.148 177.242 176.094 -0.001 0.000 1.045 20 V CA -0.050 62.260 62.300 0.016 0.000 0.976 20 V CB 1.012 32.845 31.823 0.018 0.000 0.993 20 V HN 0.832 nan 8.190 nan 0.000 0.475 21 L N 4.491 125.716 121.223 0.004 0.000 2.513 21 L HA 0.249 4.591 4.340 0.003 0.000 0.222 21 L C -0.153 176.545 176.870 -0.287 0.000 1.096 21 L CA 0.542 55.314 54.840 -0.115 0.000 0.857 21 L CB 0.109 42.087 42.059 -0.135 0.000 1.026 21 L HN 0.568 nan 8.230 nan 0.000 0.469 22 Y N -0.428 119.806 120.300 -0.109 0.000 2.686 22 Y HA 0.281 4.833 4.550 0.003 0.000 0.331 22 Y C -1.747 174.114 175.900 -0.066 0.000 0.996 22 Y CA -1.938 56.096 58.100 -0.109 0.000 1.293 22 Y CB 0.830 39.210 38.460 -0.134 0.000 1.092 22 Y HN -0.118 nan 8.280 nan 0.000 0.524 23 P HA -0.245 nan 4.420 nan 0.000 0.217 23 P C 1.408 178.737 177.300 0.048 0.000 1.148 23 P CA 1.870 64.993 63.100 0.038 0.000 0.828 23 P CB 0.390 32.101 31.700 0.017 0.000 0.783 24 A N -0.637 122.228 122.820 0.076 0.000 1.969 24 A HA -0.129 4.193 4.320 0.003 0.000 0.218 24 A C 2.034 179.624 177.584 0.010 0.000 1.169 24 A CA 2.339 54.421 52.037 0.075 0.000 0.635 24 A CB -1.530 17.569 19.000 0.166 0.000 0.810 24 A HN 0.365 nan 8.150 nan 0.000 0.445 25 T N -5.811 108.729 114.554 -0.023 0.000 3.010 25 T HA 0.429 4.781 4.350 0.003 0.000 0.257 25 T C 1.322 175.999 174.700 -0.038 0.000 1.020 25 T CA 1.049 63.089 62.100 -0.100 0.000 0.938 25 T CB 0.306 69.040 68.868 -0.224 0.000 1.049 25 T HN 1.658 nan 8.240 nan 0.000 0.522 26 G N 1.847 110.652 108.800 0.008 0.000 2.153 26 G HA2 -0.262 3.700 3.960 0.003 0.000 0.252 26 G HA3 -0.262 3.700 3.960 0.003 0.000 0.252 26 G C 0.119 175.035 174.900 0.025 0.000 0.994 26 G CA 0.272 45.382 45.100 0.018 0.000 0.698 26 G HN 0.697 nan 8.290 nan 0.000 0.521 27 T N 1.793 116.367 114.554 0.033 0.000 2.853 27 T HA 0.476 4.828 4.350 0.003 0.000 0.298 27 T C 1.032 175.762 174.700 0.050 0.000 0.978 27 T CA 0.819 62.920 62.100 0.003 0.000 1.152 27 T CB 1.086 69.859 68.868 -0.159 0.000 0.914 27 T HN 0.871 nan 8.240 nan 0.000 0.539 28 T N 0.756 115.319 114.554 0.016 0.000 2.937 28 T HA 0.447 4.799 4.350 0.003 0.000 0.283 28 T C 1.310 176.026 174.700 0.027 0.000 1.012 28 T CA -1.120 60.995 62.100 0.026 0.000 0.997 28 T CB 1.456 70.337 68.868 0.022 0.000 1.136 28 T HN 0.407 nan 8.240 nan 0.000 0.551 29 K N 0.403 120.822 120.400 0.032 0.000 2.063 29 K HA -0.146 4.176 4.320 0.003 0.000 0.208 29 K C 2.690 179.340 176.600 0.083 0.000 1.048 29 K CA 1.824 58.142 56.287 0.052 0.000 0.928 29 K CB -0.443 32.071 32.500 0.023 0.000 0.713 29 K HN 0.764 nan 8.250 nan 0.000 0.442 30 S N 1.230 116.960 115.700 0.051 0.000 2.382 30 S HA -0.178 4.294 4.470 0.003 0.000 0.228 30 S C 1.547 176.231 174.600 0.139 0.000 1.027 30 S CA 1.423 59.674 58.200 0.086 0.000 0.991 30 S CB -0.252 62.972 63.200 0.039 0.000 0.823 30 S HN 0.167 nan 8.310 nan 0.000 0.469 31 D N 1.813 122.256 120.400 0.072 0.000 2.097 31 D HA -0.041 4.601 4.640 0.003 0.000 0.195 31 D C 2.033 178.327 176.300 -0.009 0.000 0.989 31 D CA 1.114 55.136 54.000 0.036 0.000 0.827 31 D CB -0.263 40.498 40.800 -0.064 0.000 0.966 31 D HN 0.351 nan 8.370 nan 0.000 0.456 32 I N 0.378 120.932 120.570 -0.027 0.000 2.252 32 I HA -0.201 3.971 4.170 0.003 0.000 0.245 32 I C 2.338 178.582 176.117 0.212 0.000 1.102 32 I CA 0.639 61.938 61.300 -0.001 0.000 1.385 32 I CB -1.205 36.832 38.000 0.061 0.000 1.064 32 I HN -0.063 nan 8.210 nan 0.000 0.414 33 F N 2.358 122.372 119.950 0.105 0.000 2.095 33 F HA -0.258 4.271 4.527 0.003 0.000 0.298 33 F C 2.268 178.141 175.800 0.121 0.000 1.104 33 F CA 1.855 59.938 58.000 0.138 0.000 1.232 33 F CB -0.194 38.862 39.000 0.093 0.000 0.987 33 F HN 0.108 nan 8.300 nan 0.000 0.475 34 D N -1.162 119.382 120.400 0.240 0.000 2.144 34 D HA -0.219 4.423 4.640 0.003 0.000 0.200 34 D C 1.956 178.291 176.300 0.059 0.000 0.978 34 D CA 1.310 55.386 54.000 0.127 0.000 0.833 34 D CB -0.764 40.133 40.800 0.162 0.000 0.961 34 D HN 0.417 nan 8.370 nan 0.000 0.470 35 Y N 0.587 120.873 120.300 -0.023 0.000 2.097 35 Y HA -0.319 4.233 4.550 0.003 0.000 0.282 35 Y C 2.032 177.854 175.900 -0.130 0.000 1.152 35 Y CA 1.598 59.644 58.100 -0.089 0.000 1.136 35 Y CB -0.615 37.694 38.460 -0.252 0.000 0.975 35 Y HN -0.071 nan 8.280 nan 0.000 0.498 36 Y N -0.072 120.135 120.300 -0.155 0.000 2.293 36 Y HA -0.108 4.443 4.550 0.003 0.000 0.291 36 Y C 2.648 178.370 175.900 -0.297 0.000 1.137 36 Y CA 0.904 58.854 58.100 -0.250 0.000 1.202 36 Y CB -1.163 37.252 38.460 -0.074 0.000 0.990 36 Y HN 0.282 nan 8.280 nan 0.000 0.537 37 A N -0.120 122.611 122.820 -0.148 0.000 1.902 37 A HA -0.114 4.208 4.320 0.003 0.000 0.217 37 A C 2.641 180.123 177.584 -0.171 0.000 1.181 37 A CA 1.758 53.687 52.037 -0.181 0.000 0.623 37 A CB -1.438 17.444 19.000 -0.196 0.000 0.818 37 A HN 0.445 nan 8.150 nan 0.000 0.443 38 G N -0.459 108.223 108.800 -0.197 0.000 2.422 38 G HA2 -0.097 3.865 3.960 0.003 0.000 0.218 38 G HA3 -0.097 3.865 3.960 0.003 0.000 0.218 38 G C 1.413 176.145 174.900 -0.278 0.000 1.146 38 G CA 1.804 46.782 45.100 -0.203 0.000 0.769 38 G HN 1.128 nan 8.290 nan 0.000 0.547 39 V N -2.584 117.081 119.914 -0.415 0.000 3.660 39 V HA 0.590 4.712 4.120 0.003 0.000 0.276 39 V C 2.614 178.517 176.094 -0.319 0.000 1.317 39 V CA 0.762 62.799 62.300 -0.438 0.000 1.097 39 V CB -0.076 31.400 31.823 -0.579 0.000 0.863 39 V HN 0.349 nan 8.190 nan 0.000 0.438 40 A N 1.128 123.823 122.820 -0.207 0.000 1.896 40 A HA -0.347 3.975 4.320 0.003 0.000 0.220 40 A C 2.223 179.710 177.584 -0.162 0.000 1.206 40 A CA 2.693 54.645 52.037 -0.142 0.000 0.647 40 A CB -0.819 18.113 19.000 -0.113 0.000 0.828 40 A HN 0.686 nan 8.150 nan 0.000 0.455 41 E N -0.551 119.547 120.200 -0.171 0.000 2.085 41 E HA -0.163 4.189 4.350 0.003 0.000 0.194 41 E C 1.970 178.454 176.600 -0.192 0.000 0.994 41 E CA 1.967 58.274 56.400 -0.155 0.000 0.801 41 E CB -0.164 29.458 29.700 -0.130 0.000 0.743 41 E HN 0.636 nan 8.360 nan 0.000 0.453 42 V N -1.619 118.126 119.914 -0.281 0.000 2.878 42 V HA -0.023 4.099 4.120 0.003 0.000 0.250 42 V C 2.198 178.106 176.094 -0.309 0.000 1.075 42 V CA 1.219 63.323 62.300 -0.325 0.000 1.096 42 V CB -0.167 31.383 31.823 -0.456 0.000 0.724 42 V HN 0.213 nan 8.190 nan 0.000 0.467 43 M N -0.118 119.278 119.600 -0.340 0.000 2.193 43 M HA 0.076 4.557 4.480 0.003 0.000 0.265 43 M C 2.057 178.350 176.300 -0.012 0.000 1.071 43 M CA 1.706 56.983 55.300 -0.039 0.000 1.140 43 M CB -0.116 32.489 32.600 0.009 0.000 1.369 43 M HN 0.351 nan 8.290 nan 0.000 0.423 44 L N -0.204 120.955 121.223 -0.105 0.000 2.079 44 L HA -0.149 4.193 4.340 0.003 0.000 0.210 44 L C 2.536 179.309 176.870 -0.162 0.000 1.081 44 L CA 1.363 56.145 54.840 -0.096 0.000 0.752 44 L CB -1.298 40.709 42.059 -0.088 0.000 0.896 44 L HN 0.500 nan 8.230 nan 0.000 0.433 45 G N -1.028 107.579 108.800 -0.322 0.000 2.450 45 G HA2 -0.262 3.700 3.960 0.003 0.000 0.220 45 G HA3 -0.262 3.700 3.960 0.003 0.000 0.220 45 G C 1.051 175.678 174.900 -0.455 0.000 1.130 45 G CA 0.842 45.679 45.100 -0.438 0.000 0.760 45 G HN 0.541 nan 8.290 nan 0.000 0.557 46 H N -0.432 118.607 119.070 -0.051 0.000 2.553 46 H HA 0.280 4.838 4.556 0.003 0.000 0.265 46 H C 2.146 177.430 175.328 -0.073 0.000 0.964 46 H CA 0.666 56.663 56.048 -0.086 0.000 1.156 46 H CB 0.216 29.913 29.762 -0.108 0.000 1.411 46 H HN 0.558 nan 8.280 nan 0.000 0.558 47 I N -3.092 117.484 120.570 0.011 0.000 4.288 47 I HA 0.477 4.649 4.170 0.003 0.000 0.331 47 I C 0.741 176.854 176.117 -0.006 0.000 1.322 47 I CA -0.550 60.752 61.300 0.004 0.000 1.149 47 I CB 0.289 38.309 38.000 0.033 0.000 1.112 47 I HN -0.039 nan 8.210 nan 0.000 0.403 48 A N 2.043 124.850 122.820 -0.022 0.000 2.584 48 A HA 0.351 4.673 4.320 0.003 0.000 0.239 48 A C 1.620 179.219 177.584 0.026 0.000 1.043 48 A CA 1.011 53.046 52.037 -0.003 0.000 0.756 48 A CB -0.788 18.195 19.000 -0.029 0.000 0.963 48 A HN 1.258 nan 8.150 nan 0.000 0.511 49 G N 2.048 110.893 108.800 0.076 0.000 2.189 49 G HA2 -0.272 3.690 3.960 0.003 0.000 0.267 49 G HA3 -0.272 3.690 3.960 0.003 0.000 0.267 49 G C 0.348 175.361 174.900 0.187 0.000 0.975 49 G CA 0.874 46.067 45.100 0.155 0.000 0.644 49 G HN 0.995 nan 8.290 nan 0.000 0.537 50 R N 0.903 121.437 120.500 0.057 0.000 2.532 50 R HA 0.507 4.849 4.340 0.003 0.000 0.295 50 R C -2.536 173.741 176.300 -0.038 0.000 0.968 50 R CA -2.023 53.987 56.100 -0.150 0.000 0.916 50 R CB 1.781 31.931 30.300 -0.251 0.000 1.124 50 R HN 0.082 nan 8.270 nan 0.000 0.463 51 P HA 0.045 nan 4.420 nan 0.000 0.271 51 P C -1.096 176.128 177.300 -0.126 0.000 1.226 51 P CA -0.107 62.943 63.100 -0.083 0.000 0.765 51 P CB 1.071 32.422 31.700 -0.581 0.000 0.835 52 A N 3.799 126.688 122.820 0.114 0.000 2.260 52 A HA 0.437 4.759 4.320 0.003 0.000 0.312 52 A C 0.395 178.159 177.584 0.300 0.000 1.321 52 A CA -0.273 51.862 52.037 0.164 0.000 0.928 52 A CB -0.165 18.945 19.000 0.185 0.000 1.158 52 A HN 0.436 nan 8.150 nan 0.000 0.542 53 T N 3.185 117.903 114.554 0.273 0.000 2.832 53 T HA 0.415 4.767 4.350 0.003 0.000 0.296 53 T C 0.260 175.162 174.700 0.336 0.000 0.968 53 T CA 0.073 62.374 62.100 0.335 0.000 1.107 53 T CB 0.319 69.340 68.868 0.255 0.000 0.916 53 T HN 0.633 nan 8.240 nan 0.000 0.517 54 R N 2.151 122.823 120.500 0.287 0.000 2.540 54 R HA 0.546 4.888 4.340 0.003 0.000 0.287 54 R C -0.185 176.183 176.300 0.113 0.000 0.980 54 R CA -0.649 55.566 56.100 0.191 0.000 0.966 54 R CB 0.984 31.323 30.300 0.065 0.000 1.106 54 R HN 0.426 nan 8.270 nan 0.000 0.480 55 K N 1.992 122.390 120.400 -0.003 0.000 2.358 55 K HA 0.422 4.744 4.320 0.003 0.000 0.260 55 K C -0.784 175.557 176.600 -0.433 0.000 0.956 55 K CA -0.593 55.421 56.287 -0.454 0.000 0.834 55 K CB 1.006 33.077 32.500 -0.716 0.000 1.102 55 K HN 0.435 nan 8.250 nan 0.000 0.431 56 R N 3.031 123.008 120.500 -0.872 0.000 2.514 56 R HA 0.350 4.692 4.340 0.003 0.000 0.301 56 R C -0.883 174.949 176.300 -0.781 0.000 0.962 56 R CA -0.629 55.040 56.100 -0.718 0.000 0.882 56 R CB 1.444 31.147 30.300 -0.995 0.000 1.143 56 R HN 0.563 nan 8.270 nan 0.000 0.452 57 W N 3.885 124.959 121.300 -0.376 0.000 2.433 57 W HA 0.245 4.907 4.660 0.003 0.000 0.288 57 W C -2.214 174.200 176.519 -0.176 0.000 0.986 57 W CA -1.926 55.263 57.345 -0.261 0.000 1.680 57 W CB 1.510 30.819 29.460 -0.253 0.000 1.615 57 W HN 0.452 nan 8.180 nan 0.000 0.416 58 P HA -0.169 nan 4.420 nan 0.000 0.217 58 P C 0.490 177.819 177.300 0.049 0.000 1.148 58 P CA 1.936 65.065 63.100 0.048 0.000 0.828 58 P CB 0.377 32.138 31.700 0.101 0.000 0.783 59 N N -1.180 117.555 118.700 0.059 0.000 2.338 59 N HA 0.359 5.101 4.740 0.003 0.000 0.251 59 N C 0.220 175.744 175.510 0.023 0.000 1.199 59 N CA 0.001 53.073 53.050 0.036 0.000 0.879 59 N CB 0.639 39.146 38.487 0.034 0.000 1.159 59 N HN 0.064 nan 8.380 nan 0.000 0.514 60 G N -0.014 108.803 108.800 0.027 0.000 2.685 60 G HA2 -0.265 3.697 3.960 0.003 0.000 0.387 60 G HA3 -0.265 3.697 3.960 0.003 0.000 0.387 60 G C 0.641 175.497 174.900 -0.073 0.000 1.324 60 G CA -0.337 44.705 45.100 -0.097 0.000 0.878 60 G HN 0.268 nan 8.290 nan 0.000 0.527 61 V N -3.299 116.402 119.914 -0.355 0.000 3.217 61 V HA 0.184 4.306 4.120 0.003 0.000 0.264 61 V C 1.541 177.596 176.094 -0.065 0.000 1.135 61 V CA 2.429 64.479 62.300 -0.417 0.000 1.142 61 V CB -0.080 31.323 31.823 -0.700 0.000 0.754 61 V HN 0.534 nan 8.190 nan 0.000 0.484 62 D N -0.131 120.251 120.400 -0.029 0.000 2.328 62 D HA 0.191 4.833 4.640 0.003 0.000 0.221 62 D C 0.823 177.156 176.300 0.053 0.000 1.072 62 D CA 0.424 54.436 54.000 0.021 0.000 0.850 62 D CB 0.287 41.089 40.800 0.004 0.000 0.922 62 D HN 0.529 nan 8.370 nan 0.000 0.516 63 Q N 0.128 119.984 119.800 0.093 0.000 2.416 63 Q HA 0.424 4.766 4.340 0.003 0.000 0.279 63 Q C -2.488 173.575 176.000 0.104 0.000 1.101 63 Q CA -1.930 53.923 55.803 0.083 0.000 0.830 63 Q CB 1.576 30.352 28.738 0.064 0.000 1.402 63 Q HN -0.092 nan 8.270 nan 0.000 0.445 64 P HA 0.107 nan 4.420 nan 0.000 0.267 64 P C -1.341 175.891 177.300 -0.115 0.000 1.200 64 P CA 0.271 63.367 63.100 -0.007 0.000 0.772 64 P CB 0.492 32.197 31.700 0.008 0.000 0.855 65 A N 2.363 124.995 122.820 -0.314 0.000 2.386 65 A HA 0.891 5.213 4.320 0.003 0.000 0.308 65 A C -1.119 176.211 177.584 -0.424 0.000 1.128 65 A CA -0.516 51.066 52.037 -0.758 0.000 0.789 65 A CB 0.920 18.852 19.000 -1.780 0.000 1.325 65 A HN 0.518 nan 8.150 nan 0.000 0.437 66 F N -1.664 117.930 119.950 -0.594 0.000 2.619 66 F HA 0.795 5.324 4.527 0.003 0.000 0.308 66 F C -1.380 174.178 175.800 -0.403 0.000 1.097 66 F CA -1.436 56.334 58.000 -0.383 0.000 0.953 66 F CB 0.796 39.675 39.000 -0.202 0.000 1.287 66 F HN 0.371 nan 8.300 nan 0.000 0.446 67 F N 1.660 121.583 119.950 -0.045 0.000 2.418 67 F HA 0.451 4.980 4.527 0.003 0.000 0.341 67 F C 0.293 176.166 175.800 0.121 0.000 1.120 67 F CA 0.001 57.966 58.000 -0.058 0.000 1.232 67 F CB 1.184 40.143 39.000 -0.069 0.000 1.175 67 F HN 0.678 nan 8.300 nan 0.000 0.569 68 E N 2.655 123.050 120.200 0.324 0.000 2.275 68 E HA 0.311 4.663 4.350 0.003 0.000 0.270 68 E C -0.541 176.178 176.600 0.198 0.000 0.882 68 E CA -0.454 56.104 56.400 0.263 0.000 0.758 68 E CB 1.489 31.367 29.700 0.297 0.000 1.195 68 E HN 0.643 nan 8.360 nan 0.000 0.419 69 K N 1.984 122.435 120.400 0.084 0.000 2.324 69 K HA 0.078 4.400 4.320 0.003 0.000 0.222 69 K C 0.168 176.599 176.600 -0.281 0.000 1.107 69 K CA -0.238 56.013 56.287 -0.059 0.000 0.873 69 K CB 0.082 32.505 32.500 -0.130 0.000 1.270 69 K HN 0.363 nan 8.250 nan 0.000 0.456 70 Q N 2.071 121.710 119.800 -0.269 0.000 2.310 70 Q HA -0.042 4.300 4.340 0.003 0.000 0.315 70 Q C -0.900 175.061 176.000 -0.064 0.000 1.081 70 Q CA 0.123 55.804 55.803 -0.205 0.000 0.981 70 Q CB 0.412 29.083 28.738 -0.112 0.000 1.184 70 Q HN 0.100 nan 8.270 nan 0.000 0.389 71 L N 4.506 125.699 121.223 -0.050 0.000 2.325 71 L HA 0.475 4.817 4.340 0.003 0.000 0.284 71 L C -0.526 176.335 176.870 -0.015 0.000 1.089 71 L CA 0.319 55.158 54.840 -0.001 0.000 0.836 71 L CB 0.045 42.074 42.059 -0.050 0.000 1.184 71 L HN 0.770 nan 8.230 nan 0.000 0.444 72 A N 4.356 127.194 122.820 0.031 0.000 2.483 72 A HA 0.112 4.434 4.320 0.003 0.000 0.238 72 A C 1.039 178.609 177.584 -0.024 0.000 1.070 72 A CA -0.061 51.985 52.037 0.015 0.000 0.770 72 A CB 0.088 19.121 19.000 0.055 0.000 1.008 72 A HN 0.936 nan 8.150 nan 0.000 0.497 73 L N 2.726 123.931 121.223 -0.030 0.000 2.265 73 L HA -0.132 4.210 4.340 0.003 0.000 0.215 73 L C 2.510 179.350 176.870 -0.050 0.000 1.117 73 L CA 2.690 57.501 54.840 -0.049 0.000 0.782 73 L CB -0.534 41.502 42.059 -0.037 0.000 0.914 73 L HN 0.842 nan 8.230 nan 0.000 0.441 74 S N -0.586 115.104 115.700 -0.017 0.000 2.474 74 S HA 0.128 4.600 4.470 0.003 0.000 0.235 74 S C 1.209 175.802 174.600 -0.011 0.000 0.997 74 S CA 0.159 58.359 58.200 0.001 0.000 0.949 74 S CB -0.885 62.338 63.200 0.039 0.000 0.766 74 S HN 0.485 nan 8.310 nan 0.000 0.517 75 A N 2.759 125.546 122.820 -0.054 0.000 2.386 75 A HA 0.537 4.859 4.320 0.003 0.000 0.248 75 A C -2.330 175.004 177.584 -0.416 0.000 1.082 75 A CA -1.501 50.417 52.037 -0.198 0.000 0.789 75 A CB -0.573 18.238 19.000 -0.315 0.000 1.025 75 A HN 0.264 nan 8.150 nan 0.000 0.490 76 P HA 0.038 nan 4.420 nan 0.000 0.261 76 P C -1.811 174.990 177.300 -0.831 0.000 1.173 76 P CA -0.639 61.941 63.100 -0.866 0.000 0.760 76 P CB 0.160 30.854 31.700 -1.677 0.000 0.783 77 P HA -0.127 nan 4.420 nan 0.000 0.223 77 P C 1.100 178.264 177.300 -0.227 0.000 1.151 77 P CA 1.355 64.284 63.100 -0.284 0.000 0.787 77 P CB -0.287 31.345 31.700 -0.113 0.000 0.788 78 W N -0.641 120.592 121.300 -0.113 0.000 2.800 78 W HA 0.169 4.831 4.660 0.002 0.000 0.249 78 W C 0.103 176.547 176.519 -0.124 0.000 1.294 78 W CA -0.563 56.723 57.345 -0.098 0.000 1.402 78 W CB -1.295 28.121 29.460 -0.073 0.000 1.126 78 W HN -0.197 nan 8.180 nan 0.000 0.652 79 L N 3.064 124.042 121.223 -0.409 0.000 2.455 79 L HA 0.027 4.369 4.340 0.003 0.000 0.272 79 L C 1.079 177.863 176.870 -0.142 0.000 1.174 79 L CA 0.186 54.835 54.840 -0.318 0.000 0.869 79 L CB 0.547 42.181 42.059 -0.709 0.000 1.130 79 L HN -0.207 nan 8.230 nan 0.000 0.474 80 S N 4.285 119.964 115.700 -0.036 0.000 2.563 80 S HA 0.314 4.785 4.470 0.003 0.000 0.284 80 S C -0.045 174.503 174.600 -0.086 0.000 1.331 80 S CA -0.373 57.801 58.200 -0.044 0.000 1.047 80 S CB 0.464 63.660 63.200 -0.008 0.000 0.859 80 S HN 0.653 nan 8.310 nan 0.000 0.514 81 R N -0.388 120.048 120.500 -0.107 0.000 2.710 81 R HA 0.830 5.171 4.340 0.003 0.000 0.270 81 R C -1.657 174.514 176.300 -0.216 0.000 1.021 81 R CA -1.184 54.843 56.100 -0.121 0.000 0.889 81 R CB 1.317 31.557 30.300 -0.100 0.000 1.243 81 R HN 0.655 nan 8.270 nan 0.000 0.464 82 A N 0.681 123.333 122.820 -0.280 0.000 2.610 82 A HA 0.665 4.987 4.320 0.003 0.000 0.291 82 A C -1.270 176.220 177.584 -0.157 0.000 1.086 82 A CA -0.733 51.019 52.037 -0.476 0.000 0.677 82 A CB 2.169 20.344 19.000 -1.375 0.000 1.278 82 A HN 0.648 nan 8.150 nan 0.000 0.414 83 T N 0.698 115.248 114.554 -0.006 0.000 2.859 83 T HA 0.605 4.957 4.350 0.003 0.000 0.281 83 T C -0.676 174.270 174.700 0.411 0.000 1.005 83 T CA -0.397 61.830 62.100 0.211 0.000 1.025 83 T CB 1.438 70.368 68.868 0.104 0.000 0.977 83 T HN 0.696 nan 8.240 nan 0.000 0.458 84 V N 2.150 122.342 119.914 0.462 0.000 2.409 84 V HA 0.679 4.801 4.120 0.003 0.000 0.291 84 V C 0.096 176.359 176.094 0.282 0.000 1.020 84 V CA -1.080 61.472 62.300 0.420 0.000 0.848 84 V CB 1.390 33.545 31.823 0.553 0.000 0.990 84 V HN 1.089 nan 8.190 nan 0.000 0.430 85 A N 5.422 128.329 122.820 0.146 0.000 2.279 85 A HA 0.653 4.975 4.320 0.003 0.000 0.306 85 A C 0.175 177.785 177.584 0.044 0.000 1.300 85 A CA -0.478 51.573 52.037 0.023 0.000 0.925 85 A CB -0.140 18.856 19.000 -0.007 0.000 1.152 85 A HN 1.001 nan 8.150 nan 0.000 0.544 86 H N 0.941 120.047 119.070 0.061 0.000 2.669 86 H HA 0.455 5.013 4.556 0.003 0.000 0.318 86 H C 0.571 175.915 175.328 0.028 0.000 1.429 86 H CA -0.814 55.262 56.048 0.046 0.000 1.460 86 H CB 0.603 30.406 29.762 0.067 0.000 1.784 86 H HN 0.614 nan 8.280 nan 0.000 0.750 87 R N -0.167 120.429 120.500 0.161 0.000 2.091 87 R HA -0.111 4.231 4.340 0.003 0.000 0.238 87 R C 2.169 178.501 176.300 0.053 0.000 1.136 87 R CA 2.186 58.333 56.100 0.078 0.000 0.959 87 R CB -0.101 30.248 30.300 0.081 0.000 0.856 87 R HN 0.717 nan 8.270 nan 0.000 0.437 88 S N -1.376 114.412 115.700 0.146 0.000 2.503 88 S HA 0.228 4.700 4.470 0.003 0.000 0.217 88 S C 0.945 175.537 174.600 -0.012 0.000 0.999 88 S CA 0.201 58.464 58.200 0.104 0.000 0.914 88 S CB 1.111 64.413 63.200 0.170 0.000 0.782 88 S HN 0.475 nan 8.310 nan 0.000 0.520 89 G N -0.198 108.416 108.800 -0.311 0.000 2.637 89 G HA2 0.479 4.440 3.960 0.003 0.000 0.112 89 G HA3 0.479 4.440 3.960 0.003 0.000 0.112 89 G C -1.567 172.862 174.900 -0.786 0.000 1.181 89 G CA -0.136 44.714 45.100 -0.417 0.000 1.150 89 G HN 0.205 nan 8.290 nan 0.000 0.561 90 T N 0.512 114.794 114.554 -0.455 0.000 2.993 90 T HA 0.666 5.018 4.350 0.003 0.000 0.312 90 T C -1.286 173.469 174.700 0.092 0.000 1.115 90 T CA -0.210 61.780 62.100 -0.182 0.000 1.027 90 T CB 1.898 70.715 68.868 -0.085 0.000 1.116 90 T HN 0.591 nan 8.240 nan 0.000 0.464 91 T N 2.526 117.218 114.554 0.230 0.000 2.881 91 T HA 0.527 4.878 4.350 0.003 0.000 0.290 91 T C -0.432 174.331 174.700 0.105 0.000 1.000 91 T CA -0.599 61.577 62.100 0.127 0.000 0.978 91 T CB 1.543 70.454 68.868 0.073 0.000 0.997 91 T HN 0.491 nan 8.240 nan 0.000 0.443 92 T N 3.717 118.263 114.554 -0.014 0.000 2.743 92 T HA 0.476 4.828 4.350 0.003 0.000 0.292 92 T C -0.778 173.913 174.700 -0.016 0.000 0.972 92 T CA -0.322 61.803 62.100 0.041 0.000 0.967 92 T CB 0.048 68.916 68.868 -0.000 0.000 0.926 92 T HN 0.387 nan 8.240 nan 0.000 0.459 93 Y N 3.983 124.344 120.300 0.101 0.000 2.419 93 Y HA 0.434 4.985 4.550 0.003 0.000 0.328 93 Y C -1.896 174.029 175.900 0.043 0.000 1.162 93 Y CA -2.710 55.457 58.100 0.112 0.000 1.174 93 Y CB 1.232 39.814 38.460 0.203 0.000 1.228 93 Y HN 0.413 nan 8.280 nan 0.000 0.473 94 P HA 0.225 nan 4.420 nan 0.000 0.275 94 P C -0.863 176.519 177.300 0.137 0.000 1.228 94 P CA 0.109 63.260 63.100 0.084 0.000 0.786 94 P CB 1.303 33.046 31.700 0.072 0.000 0.927 95 I N 3.059 123.668 120.570 0.066 0.000 2.389 95 I HA 0.290 4.462 4.170 0.003 0.000 0.288 95 I C 0.254 176.417 176.117 0.076 0.000 0.999 95 I CA -0.881 60.472 61.300 0.089 0.000 1.129 95 I CB 1.412 39.455 38.000 0.071 0.000 1.288 95 I HN 0.078 nan 8.210 nan 0.000 0.444 96 I N 6.304 126.930 120.570 0.094 0.000 2.312 96 I HA 0.185 4.357 4.170 0.003 0.000 0.291 96 I C -0.035 176.122 176.117 0.067 0.000 1.031 96 I CA -0.048 61.312 61.300 0.100 0.000 1.293 96 I CB 0.718 38.787 38.000 0.114 0.000 1.403 96 I HN 0.664 nan 8.210 nan 0.000 0.484 97 D N 2.538 122.978 120.400 0.067 0.000 2.651 97 D HA 0.110 4.752 4.640 0.003 0.000 0.280 97 D C -0.027 176.287 176.300 0.023 0.000 1.496 97 D CA -0.270 53.751 54.000 0.035 0.000 0.792 97 D CB 0.275 41.096 40.800 0.034 0.000 1.144 97 D HN 0.376 nan 8.370 nan 0.000 0.470 98 S N -1.856 113.866 115.700 0.037 0.000 2.570 98 S HA 0.672 5.144 4.470 0.003 0.000 0.270 98 S C 0.994 175.596 174.600 0.002 0.000 1.149 98 S CA -0.437 57.766 58.200 0.005 0.000 0.837 98 S CB 1.456 64.654 63.200 -0.003 0.000 1.124 98 S HN 0.119 nan 8.310 nan 0.000 0.465 99 A N 1.488 124.284 122.820 -0.039 0.000 1.940 99 A HA 0.026 4.348 4.320 0.003 0.000 0.219 99 A C 1.986 179.549 177.584 -0.035 0.000 1.176 99 A CA 2.405 54.408 52.037 -0.055 0.000 0.631 99 A CB -1.765 17.185 19.000 -0.083 0.000 0.814 99 A HN 0.953 nan 8.150 nan 0.000 0.446 100 T N -0.313 114.217 114.554 -0.040 0.000 2.867 100 T HA 0.003 4.355 4.350 0.003 0.000 0.268 100 T C 1.939 176.801 174.700 0.269 0.000 1.057 100 T CA 1.168 63.265 62.100 -0.004 0.000 1.136 100 T CB -0.525 68.186 68.868 -0.262 0.000 0.874 100 T HN 0.588 nan 8.240 nan 0.000 0.466 101 G N 1.541 110.530 108.800 0.315 0.000 2.440 101 G HA2 -0.150 3.812 3.960 0.003 0.000 0.218 101 G HA3 -0.150 3.812 3.960 0.003 0.000 0.218 101 G C 1.455 176.550 174.900 0.324 0.000 1.154 101 G CA 0.469 45.830 45.100 0.434 0.000 0.767 101 G HN 0.442 nan 8.290 nan 0.000 0.552 102 L N 0.568 121.866 121.223 0.124 0.000 2.141 102 L HA 0.008 4.350 4.340 0.003 0.000 0.209 102 L C 3.386 180.234 176.870 -0.035 0.000 1.094 102 L CA 0.757 55.573 54.840 -0.040 0.000 0.763 102 L CB -0.298 41.704 42.059 -0.094 0.000 0.908 102 L HN 0.314 nan 8.230 nan 0.000 0.437 103 A N -0.460 122.369 122.820 0.015 0.000 1.908 103 A HA -0.287 4.035 4.320 0.003 0.000 0.218 103 A C 1.988 179.752 177.584 0.299 0.000 1.181 103 A CA 1.684 53.725 52.037 0.005 0.000 0.627 103 A CB -1.022 17.970 19.000 -0.013 0.000 0.818 103 A HN 0.640 nan 8.150 nan 0.000 0.445 104 W N 0.845 122.265 121.300 0.201 0.000 2.355 104 W HA -0.185 4.477 4.660 0.003 0.000 0.309 104 W C 1.715 178.296 176.519 0.103 0.000 1.206 104 W CA 1.685 59.143 57.345 0.187 0.000 1.284 104 W CB -0.220 29.341 29.460 0.167 0.000 1.145 104 W HN 0.245 nan 8.180 nan 0.000 0.502 105 I N 1.198 121.703 120.570 -0.108 0.000 2.151 105 I HA -0.333 3.839 4.170 0.003 0.000 0.243 105 I C 2.522 178.499 176.117 -0.233 0.000 1.080 105 I CA 1.971 63.065 61.300 -0.344 0.000 1.339 105 I CB -1.997 35.815 38.000 -0.314 0.000 1.039 105 I HN 0.153 nan 8.210 nan 0.000 0.409 106 A N 0.191 122.991 122.820 -0.034 0.000 1.865 106 A HA -0.294 4.027 4.320 0.003 0.000 0.217 106 A C 2.256 179.922 177.584 0.136 0.000 1.191 106 A CA 2.157 54.312 52.037 0.197 0.000 0.623 106 A CB -0.788 18.456 19.000 0.407 0.000 0.826 106 A HN 0.462 nan 8.150 nan 0.000 0.444 107 Q N -0.367 119.512 119.800 0.131 0.000 2.181 107 Q HA -0.171 4.171 4.340 0.003 0.000 0.205 107 Q C 1.918 177.870 176.000 -0.080 0.000 0.980 107 Q CA 1.925 57.764 55.803 0.060 0.000 0.862 107 Q CB -0.404 28.410 28.738 0.126 0.000 0.905 107 Q HN 0.643 nan 8.270 nan 0.000 0.429 108 Q N -0.462 119.175 119.800 -0.270 0.000 2.488 108 Q HA 0.095 4.437 4.340 0.003 0.000 0.211 108 Q C 0.547 176.444 176.000 -0.172 0.000 0.967 108 Q CA 0.858 56.465 55.803 -0.327 0.000 0.926 108 Q CB -0.107 28.202 28.738 -0.714 0.000 0.992 108 Q HN 0.537 nan 8.270 nan 0.000 0.506 109 A N 0.142 122.911 122.820 -0.085 0.000 2.832 109 A HA -0.238 4.084 4.320 0.003 0.000 0.280 109 A C 0.733 178.305 177.584 -0.019 0.000 1.464 109 A CA 0.789 52.817 52.037 -0.015 0.000 0.804 109 A CB -1.930 17.068 19.000 -0.003 0.000 1.020 109 A HN 0.392 nan 8.150 nan 0.000 0.563 110 A N -0.049 122.719 122.820 -0.087 0.000 2.981 110 A HA 0.553 4.875 4.320 0.003 0.000 0.280 110 A C 1.285 178.933 177.584 0.107 0.000 1.743 110 A CA 0.328 52.331 52.037 -0.056 0.000 1.430 110 A CB -0.592 18.297 19.000 -0.185 0.000 1.085 110 A HN 0.920 nan 8.150 nan 0.000 0.597 111 L N 0.134 121.492 121.223 0.225 0.000 2.131 111 L HA -0.110 4.231 4.340 0.003 0.000 0.210 111 L C 0.932 177.971 176.870 0.281 0.000 1.092 111 L CA 1.140 56.118 54.840 0.230 0.000 0.759 111 L CB -0.235 41.819 42.059 -0.008 0.000 0.903 111 L HN 0.593 nan 8.230 nan 0.000 0.435 112 E N -0.367 120.025 120.200 0.321 0.000 2.183 112 E HA 0.453 4.805 4.350 0.003 0.000 0.271 112 E C -1.142 175.617 176.600 0.264 0.000 0.919 112 E CA -0.479 56.094 56.400 0.288 0.000 0.781 112 E CB 2.828 32.775 29.700 0.411 0.000 1.140 112 E HN -0.176 nan 8.360 nan 0.000 0.402 113 V N 3.901 123.915 119.914 0.167 0.000 2.448 113 V HA 0.280 4.402 4.120 0.003 0.000 0.295 113 V C -0.489 175.664 176.094 0.099 0.000 1.025 113 V CA -0.704 61.697 62.300 0.169 0.000 0.859 113 V CB 1.296 33.176 31.823 0.095 0.000 0.988 113 V HN 0.660 nan 8.190 nan 0.000 0.431 114 H N 3.287 122.451 119.070 0.156 0.000 2.538 114 H HA 0.735 5.293 4.556 0.003 0.000 0.353 114 H C -0.797 174.556 175.328 0.041 0.000 1.109 114 H CA -0.526 55.599 56.048 0.130 0.000 1.192 114 H CB 2.562 32.431 29.762 0.179 0.000 1.555 114 H HN 0.586 nan 8.280 nan 0.000 0.518 115 V N 0.672 120.635 119.914 0.080 0.000 3.007 115 V HA 0.573 4.695 4.120 0.003 0.000 0.311 115 V C -2.827 173.170 176.094 -0.162 0.000 1.120 115 V CA -2.412 59.838 62.300 -0.084 0.000 0.980 115 V CB 2.676 34.440 31.823 -0.098 0.000 1.033 115 V HN 0.516 nan 8.190 nan 0.000 0.429 116 P HA 0.365 nan 4.420 nan 0.000 0.293 116 P C -0.502 176.574 177.300 -0.372 0.000 1.304 116 P CA -0.108 62.740 63.100 -0.421 0.000 0.767 116 P CB 0.924 32.154 31.700 -0.783 0.000 1.247 117 Q N -1.073 118.595 119.800 -0.220 0.000 2.360 117 Q HA 0.118 4.460 4.340 0.003 0.000 0.202 117 Q C 0.261 176.266 176.000 0.008 0.000 0.915 117 Q CA 0.512 56.284 55.803 -0.052 0.000 0.943 117 Q CB -0.192 28.567 28.738 0.035 0.000 1.064 117 Q HN 0.634 nan 8.270 nan 0.000 0.511 118 W N 0.150 121.405 121.300 -0.075 0.000 2.655 118 W HA 0.709 5.371 4.660 0.003 0.000 0.358 118 W C -0.608 175.823 176.519 -0.146 0.000 1.100 118 W CA -1.015 56.268 57.345 -0.103 0.000 1.195 118 W CB 0.720 30.098 29.460 -0.137 0.000 1.403 118 W HN -0.271 nan 8.180 nan 0.000 0.589 119 R N 0.612 121.269 120.500 0.261 0.000 2.803 119 R HA 0.473 4.815 4.340 0.003 0.000 0.276 119 R C -0.871 175.607 176.300 0.297 0.000 0.978 119 R CA -1.072 55.117 56.100 0.148 0.000 0.939 119 R CB 2.075 32.442 30.300 0.111 0.000 1.179 119 R HN 0.248 nan 8.270 nan 0.000 0.472 120 F N 0.852 121.013 119.950 0.353 0.000 2.563 120 F HA 0.118 4.646 4.527 0.002 0.000 0.363 120 F C 0.499 176.390 175.800 0.152 0.000 1.123 120 F CA 0.207 58.370 58.000 0.272 0.000 1.307 120 F CB 0.593 39.717 39.000 0.207 0.000 1.115 120 F HN 0.002 nan 8.300 nan 0.000 0.592 121 V N 2.640 122.737 119.914 0.305 0.000 2.588 121 V HA 0.620 4.742 4.120 0.003 0.000 0.304 121 V C -0.208 175.974 176.094 0.147 0.000 1.042 121 V CA -1.301 61.105 62.300 0.175 0.000 0.877 121 V CB 1.599 33.488 31.823 0.110 0.000 0.996 121 V HN 0.928 nan 8.190 nan 0.000 0.425 122 A N 3.798 126.682 122.820 0.107 0.000 2.409 122 A HA 0.434 4.756 4.320 0.003 0.000 0.267 122 A C 0.334 177.950 177.584 0.055 0.000 1.127 122 A CA -0.260 51.820 52.037 0.073 0.000 0.795 122 A CB 0.079 19.112 19.000 0.054 0.000 1.061 122 A HN 0.787 nan 8.150 nan 0.000 0.502 123 E N 3.190 123.418 120.200 0.045 0.000 2.376 123 E HA 0.039 4.391 4.350 0.003 0.000 0.266 123 E C -1.378 175.237 176.600 0.025 0.000 1.009 123 E CA -1.327 55.093 56.400 0.032 0.000 0.902 123 E CB 0.581 30.297 29.700 0.027 0.000 0.972 123 E HN 0.416 nan 8.360 nan 0.000 0.439 124 P HA -0.214 nan 4.420 nan 0.000 0.217 124 P C 1.115 178.424 177.300 0.014 0.000 1.158 124 P CA 1.721 64.832 63.100 0.018 0.000 0.887 124 P CB 0.278 31.987 31.700 0.015 0.000 0.792 125 G N -1.581 107.227 108.800 0.013 0.000 2.497 125 G HA2 -0.110 3.852 3.960 0.003 0.000 0.210 125 G HA3 -0.110 3.852 3.960 0.003 0.000 0.210 125 G C 1.723 176.628 174.900 0.009 0.000 1.177 125 G CA 0.855 45.961 45.100 0.010 0.000 0.822 125 G HN 0.399 nan 8.290 nan 0.000 0.550 126 S N -0.050 115.657 115.700 0.010 0.000 2.414 126 S HA 0.281 4.752 4.470 0.003 0.000 0.227 126 S C 2.105 176.711 174.600 0.010 0.000 1.022 126 S CA 1.409 59.614 58.200 0.009 0.000 0.958 126 S CB -0.402 62.803 63.200 0.009 0.000 0.797 126 S HN 1.601 nan 8.310 nan 0.000 0.493 127 G N 0.894 109.703 108.800 0.015 0.000 2.184 127 G HA2 -0.298 3.664 3.960 0.003 0.000 0.264 127 G HA3 -0.298 3.664 3.960 0.003 0.000 0.264 127 G C -0.111 174.799 174.900 0.016 0.000 0.975 127 G CA 0.493 45.603 45.100 0.016 0.000 0.642 127 G HN 0.745 nan 8.290 nan 0.000 0.536 128 E N 0.095 120.305 120.200 0.016 0.000 2.384 128 E HA 0.386 4.738 4.350 0.003 0.000 0.266 128 E C 0.522 177.143 176.600 0.035 0.000 1.012 128 E CA -0.516 55.893 56.400 0.015 0.000 0.901 128 E CB 0.186 29.896 29.700 0.016 0.000 0.967 128 E HN 0.361 nan 8.360 nan 0.000 0.435 129 L N 4.779 126.014 121.223 0.020 0.000 2.313 129 L HA 0.253 4.595 4.340 0.003 0.000 0.282 129 L C -0.189 176.791 176.870 0.183 0.000 1.092 129 L CA -0.005 54.879 54.840 0.072 0.000 0.831 129 L CB 0.602 42.608 42.059 -0.088 0.000 1.159 129 L HN 0.541 nan 8.230 nan 0.000 0.442 130 N N 3.700 122.572 118.700 0.287 0.000 2.265 130 N HA 0.468 5.210 4.740 0.003 0.000 0.300 130 N C -2.732 172.930 175.510 0.253 0.000 1.148 130 N CA -1.636 51.576 53.050 0.270 0.000 0.772 130 N CB 1.762 40.309 38.487 0.100 0.000 1.434 130 N HN 0.283 nan 8.380 nan 0.000 0.481 131 P HA 0.080 nan 4.420 nan 0.000 0.264 131 P C -0.234 176.847 177.300 -0.366 0.000 1.193 131 P CA 0.109 62.840 63.100 -0.615 0.000 0.763 131 P CB 0.545 31.499 31.700 -1.242 0.000 0.810 132 G N 3.747 112.418 108.800 -0.215 0.000 2.938 132 G HA2 0.619 4.581 3.960 0.003 0.000 0.258 132 G HA3 0.619 4.581 3.960 0.003 0.000 0.258 132 G C -2.674 172.182 174.900 -0.074 0.000 1.356 132 G CA -1.506 43.550 45.100 -0.072 0.000 1.052 132 G HN 0.295 nan 8.290 nan 0.000 0.550 133 P HA 0.348 nan 4.420 nan 0.000 0.272 133 P C -0.151 177.214 177.300 0.109 0.000 1.240 133 P CA -0.043 63.070 63.100 0.022 0.000 0.791 133 P CB 0.749 32.466 31.700 0.029 0.000 0.978 134 A N 1.228 124.113 122.820 0.107 0.000 2.511 134 A HA 0.243 4.564 4.320 0.003 0.000 0.242 134 A C 1.435 179.085 177.584 0.109 0.000 1.069 134 A CA 0.612 52.733 52.037 0.141 0.000 0.763 134 A CB -0.658 18.404 19.000 0.102 0.000 1.001 134 A HN 0.680 nan 8.150 nan 0.000 0.498 135 T N -0.679 113.941 114.554 0.109 0.000 3.014 135 T HA 0.272 4.624 4.350 0.003 0.000 0.250 135 T C 0.546 175.305 174.700 0.098 0.000 1.060 135 T CA 0.389 62.544 62.100 0.091 0.000 1.040 135 T CB -0.175 68.739 68.868 0.076 0.000 0.971 135 T HN 0.976 nan 8.240 nan 0.000 0.497 136 R N 0.067 120.631 120.500 0.108 0.000 2.692 136 R HA 0.633 4.975 4.340 0.003 0.000 0.269 136 R C -1.738 174.632 176.300 0.117 0.000 1.030 136 R CA -1.081 55.103 56.100 0.140 0.000 0.882 136 R CB 0.902 31.308 30.300 0.177 0.000 1.250 136 R HN 0.125 nan 8.270 nan 0.000 0.465 137 L N 1.420 122.712 121.223 0.116 0.000 2.343 137 L HA 0.663 5.005 4.340 0.003 0.000 0.275 137 L C -0.339 176.500 176.870 -0.053 0.000 1.056 137 L CA -1.310 53.519 54.840 -0.018 0.000 0.804 137 L CB 1.729 43.766 42.059 -0.037 0.000 1.203 137 L HN 0.414 nan 8.230 nan 0.000 0.440 138 V N 2.682 122.422 119.914 -0.291 0.000 2.656 138 V HA 0.537 4.659 4.120 0.003 0.000 0.307 138 V C -1.138 174.597 176.094 -0.598 0.000 1.051 138 V CA -0.325 61.708 62.300 -0.444 0.000 0.893 138 V CB 1.911 33.415 31.823 -0.531 0.000 0.999 138 V HN 0.459 nan 8.190 nan 0.000 0.426 139 F N 4.176 123.990 119.950 -0.226 0.000 2.469 139 F HA 0.532 5.061 4.527 0.003 0.000 0.332 139 F C -0.010 175.660 175.800 -0.218 0.000 1.103 139 F CA -0.598 57.303 58.000 -0.165 0.000 0.979 139 F CB 1.777 40.736 39.000 -0.068 0.000 1.137 139 F HN 0.471 nan 8.300 nan 0.000 0.463 140 D N 3.551 123.896 120.400 -0.091 0.000 2.392 140 D HA 0.345 4.987 4.640 0.003 0.000 0.228 140 D C -1.252 175.020 176.300 -0.046 0.000 1.074 140 D CA -0.375 53.588 54.000 -0.062 0.000 0.838 140 D CB 0.917 41.598 40.800 -0.199 0.000 1.067 140 D HN 0.211 nan 8.370 nan 0.000 0.511 141 L N 3.931 125.189 121.223 0.058 0.000 2.259 141 L HA 0.312 4.654 4.340 0.003 0.000 0.288 141 L C -0.051 176.845 176.870 0.044 0.000 1.051 141 L CA -0.355 54.496 54.840 0.019 0.000 0.824 141 L CB 1.108 43.189 42.059 0.037 0.000 1.206 141 L HN 0.309 nan 8.230 nan 0.000 0.429 142 D N 5.635 126.070 120.400 0.057 0.000 2.392 142 D HA 0.353 4.994 4.640 0.003 0.000 0.228 142 D C -2.451 173.928 176.300 0.132 0.000 1.074 142 D CA -1.693 52.378 54.000 0.119 0.000 0.838 142 D CB 1.547 42.473 40.800 0.210 0.000 1.067 142 D HN 0.183 nan 8.370 nan 0.000 0.511 143 P HA 0.220 nan 4.420 nan 0.000 0.276 143 P C 0.333 177.678 177.300 0.075 0.000 1.235 143 P CA -0.352 62.792 63.100 0.073 0.000 0.772 143 P CB 1.283 33.009 31.700 0.044 0.000 0.871 144 G N 2.389 111.233 108.800 0.074 0.000 2.563 144 G HA2 0.131 4.093 3.960 0.003 0.000 0.283 144 G HA3 0.131 4.093 3.960 0.003 0.000 0.283 144 G C -0.443 174.478 174.900 0.036 0.000 1.309 144 G CA -0.569 44.564 45.100 0.055 0.000 1.022 144 G HN 0.622 nan 8.290 nan 0.000 0.501 145 E N -0.396 119.819 120.200 0.026 0.000 2.585 145 E HA 0.261 4.613 4.350 0.003 0.000 0.252 145 E C 1.273 177.883 176.600 0.017 0.000 0.981 145 E CA 0.766 57.177 56.400 0.018 0.000 0.943 145 E CB -0.287 29.420 29.700 0.012 0.000 0.923 145 E HN 1.158 nan 8.360 nan 0.000 0.486 146 G N 3.053 111.862 108.800 0.015 0.000 2.162 146 G HA2 -0.281 3.681 3.960 0.003 0.000 0.260 146 G HA3 -0.281 3.681 3.960 0.003 0.000 0.260 146 G C 0.250 175.159 174.900 0.015 0.000 0.976 146 G CA 0.172 45.280 45.100 0.013 0.000 0.655 146 G HN 0.535 nan 8.290 nan 0.000 0.533 147 V N 3.051 122.977 119.914 0.020 0.000 2.521 147 V HA 0.378 4.500 4.120 0.003 0.000 0.286 147 V C 1.189 177.293 176.094 0.017 0.000 1.034 147 V CA 0.019 62.333 62.300 0.023 0.000 1.045 147 V CB 1.113 32.956 31.823 0.033 0.000 0.974 147 V HN 0.344 nan 8.190 nan 0.000 0.480 148 M N 4.993 124.602 119.600 0.016 0.000 2.283 148 M HA 0.348 4.830 4.480 0.003 0.000 0.314 148 M C 1.259 177.567 176.300 0.012 0.000 1.153 148 M CA -0.183 55.123 55.300 0.011 0.000 1.084 148 M CB 1.078 33.684 32.600 0.010 0.000 1.468 148 M HN 0.562 nan 8.290 nan 0.000 0.474 149 M N 0.838 120.442 119.600 0.008 0.000 2.080 149 M HA -0.165 4.317 4.480 0.003 0.000 0.260 149 M C 2.127 178.436 176.300 0.015 0.000 1.068 149 M CA 2.210 57.515 55.300 0.008 0.000 1.109 149 M CB -0.935 31.666 32.600 0.002 0.000 1.342 149 M HN 0.857 nan 8.290 nan 0.000 0.405 150 A N 0.331 123.161 122.820 0.015 0.000 1.903 150 A HA -0.288 4.034 4.320 0.003 0.000 0.219 150 A C 2.127 179.725 177.584 0.023 0.000 1.191 150 A CA 2.320 54.369 52.037 0.019 0.000 0.638 150 A CB -1.030 17.979 19.000 0.015 0.000 0.823 150 A HN 0.658 nan 8.150 nan 0.000 0.451 151 Q N -1.054 118.759 119.800 0.022 0.000 2.046 151 Q HA -0.157 4.185 4.340 0.003 0.000 0.200 151 Q C 2.036 178.055 176.000 0.031 0.000 0.975 151 Q CA 1.640 57.459 55.803 0.025 0.000 0.836 151 Q CB -0.257 28.495 28.738 0.024 0.000 0.896 151 Q HN 0.545 nan 8.270 nan 0.000 0.428 152 L N 0.669 121.911 121.223 0.031 0.000 2.079 152 L HA -0.110 4.231 4.340 0.003 0.000 0.210 152 L C 2.162 179.060 176.870 0.046 0.000 1.081 152 L CA 2.200 57.061 54.840 0.034 0.000 0.752 152 L CB -0.702 41.371 42.059 0.023 0.000 0.896 152 L HN 0.281 nan 8.230 nan 0.000 0.433 153 A N -1.046 121.804 122.820 0.050 0.000 1.897 153 A HA -0.213 4.109 4.320 0.003 0.000 0.215 153 A C 2.316 179.958 177.584 0.097 0.000 1.181 153 A CA 1.482 53.569 52.037 0.083 0.000 0.620 153 A CB -0.703 18.340 19.000 0.072 0.000 0.821 153 A HN 0.578 nan 8.150 nan 0.000 0.443 154 E N -0.074 120.160 120.200 0.058 0.000 2.058 154 E HA -0.167 4.185 4.350 0.003 0.000 0.194 154 E C 1.932 178.551 176.600 0.032 0.000 0.997 154 E CA 1.720 58.142 56.400 0.037 0.000 0.801 154 E CB -0.132 29.581 29.700 0.022 0.000 0.746 154 E HN 0.339 nan 8.360 nan 0.000 0.450 155 V N 1.152 121.088 119.914 0.036 0.000 2.295 155 V HA -0.263 3.858 4.120 0.003 0.000 0.246 155 V C 2.471 178.584 176.094 0.032 0.000 1.049 155 V CA 1.747 64.061 62.300 0.024 0.000 1.024 155 V CB -0.839 31.001 31.823 0.029 0.000 0.648 155 V HN 0.416 nan 8.190 nan 0.000 0.447 156 A N 0.088 122.962 122.820 0.090 0.000 1.883 156 A HA -0.269 4.053 4.320 0.003 0.000 0.217 156 A C 2.381 180.092 177.584 0.211 0.000 1.186 156 A CA 2.100 54.251 52.037 0.190 0.000 0.624 156 A CB -0.551 18.605 19.000 0.261 0.000 0.822 156 A HN 0.510 nan 8.150 nan 0.000 0.444 157 R N -0.716 119.868 120.500 0.140 0.000 2.096 157 R HA -0.077 4.264 4.340 0.003 0.000 0.235 157 R C 2.491 178.697 176.300 -0.156 0.000 1.127 157 R CA 1.116 57.151 56.100 -0.110 0.000 0.968 157 R CB -0.483 29.770 30.300 -0.079 0.000 0.861 157 R HN 0.537 nan 8.270 nan 0.000 0.440 158 A N 0.777 123.548 122.820 -0.081 0.000 1.908 158 A HA -0.135 4.187 4.320 0.003 0.000 0.218 158 A C 2.364 179.874 177.584 -0.124 0.000 1.181 158 A CA 1.513 53.495 52.037 -0.092 0.000 0.627 158 A CB -0.590 18.375 19.000 -0.058 0.000 0.818 158 A HN 0.114 nan 8.150 nan 0.000 0.445 159 V N 1.242 121.077 119.914 -0.132 0.000 2.287 159 V HA -0.338 3.784 4.120 0.003 0.000 0.248 159 V C 2.753 178.732 176.094 -0.193 0.000 1.053 159 V CA 2.593 64.760 62.300 -0.220 0.000 1.027 159 V CB -1.060 30.580 31.823 -0.305 0.000 0.646 159 V HN 0.866 nan 8.190 nan 0.000 0.447 160 R N 1.126 121.527 120.500 -0.165 0.000 2.105 160 R HA -0.171 4.171 4.340 0.003 0.000 0.239 160 R C 1.660 177.818 176.300 -0.237 0.000 1.135 160 R CA 2.295 58.256 56.100 -0.233 0.000 0.967 160 R CB -1.040 28.895 30.300 -0.609 0.000 0.861 160 R HN 0.420 nan 8.270 nan 0.000 0.442 161 D N 0.703 120.966 120.400 -0.229 0.000 2.117 161 D HA -0.074 4.568 4.640 0.003 0.000 0.198 161 D C 2.043 178.268 176.300 -0.124 0.000 0.982 161 D CA 1.273 55.167 54.000 -0.178 0.000 0.828 161 D CB -0.194 40.512 40.800 -0.157 0.000 0.967 161 D HN 0.224 nan 8.370 nan 0.000 0.464 162 L N 0.221 121.374 121.223 -0.116 0.000 2.083 162 L HA -0.122 4.220 4.340 0.003 0.000 0.209 162 L C 2.447 179.279 176.870 -0.064 0.000 1.083 162 L CA 0.652 55.441 54.840 -0.085 0.000 0.752 162 L CB -0.268 41.735 42.059 -0.092 0.000 0.899 162 L HN 0.056 nan 8.230 nan 0.000 0.433 163 L N -0.686 120.495 121.223 -0.071 0.000 2.141 163 L HA -0.135 4.207 4.340 0.003 0.000 0.209 163 L C 2.803 179.659 176.870 -0.023 0.000 1.094 163 L CA 0.918 55.747 54.840 -0.019 0.000 0.763 163 L CB -0.641 41.424 42.059 0.011 0.000 0.908 163 L HN 0.212 nan 8.230 nan 0.000 0.437 164 A N -0.320 122.462 122.820 -0.063 0.000 1.969 164 A HA -0.209 4.113 4.320 0.003 0.000 0.218 164 A C 1.833 179.390 177.584 -0.045 0.000 1.169 164 A CA 1.644 53.642 52.037 -0.064 0.000 0.635 164 A CB -0.424 18.511 19.000 -0.108 0.000 0.810 164 A HN 0.309 nan 8.150 nan 0.000 0.445 165 D N 0.199 120.572 120.400 -0.045 0.000 2.221 165 D HA -0.147 4.495 4.640 0.003 0.000 0.204 165 D C 1.478 177.768 176.300 -0.016 0.000 0.982 165 D CA 1.615 55.595 54.000 -0.032 0.000 0.857 165 D CB -0.258 40.522 40.800 -0.034 0.000 0.934 165 D HN 0.760 nan 8.370 nan 0.000 0.475 166 I N -4.569 115.997 120.570 -0.006 0.000 3.889 166 I HA 0.425 4.596 4.170 0.003 0.000 0.332 166 I C 1.040 177.167 176.117 0.017 0.000 1.493 166 I CA -0.008 61.297 61.300 0.009 0.000 1.158 166 I CB 0.232 38.245 38.000 0.021 0.000 1.117 166 I HN -0.056 nan 8.210 nan 0.000 0.411 167 G N 1.819 110.623 108.800 0.007 0.000 2.143 167 G HA2 -0.222 3.740 3.960 0.003 0.000 0.248 167 G HA3 -0.222 3.740 3.960 0.003 0.000 0.248 167 G C -0.112 174.805 174.900 0.028 0.000 0.991 167 G CA 0.244 45.352 45.100 0.013 0.000 0.689 167 G HN 0.439 nan 8.290 nan 0.000 0.522 168 L N -0.483 120.758 121.223 0.030 0.000 2.334 168 L HA 0.810 5.152 4.340 0.003 0.000 0.272 168 L C 0.502 177.390 176.870 0.029 0.000 1.020 168 L CA -1.292 53.583 54.840 0.058 0.000 0.812 168 L CB 1.925 44.039 42.059 0.091 0.000 1.264 168 L HN 0.004 nan 8.230 nan 0.000 0.439 169 V N 1.136 121.080 119.914 0.050 0.000 2.630 169 V HA 0.575 4.697 4.120 0.003 0.000 0.305 169 V C -0.227 175.847 176.094 -0.034 0.000 1.046 169 V CA 0.023 62.294 62.300 -0.047 0.000 0.934 169 V CB 2.132 33.903 31.823 -0.088 0.000 1.003 169 V HN 0.861 nan 8.190 nan 0.000 0.451 170 T N 6.782 121.268 114.554 -0.114 0.000 2.841 170 T HA 0.640 4.992 4.350 0.003 0.000 0.283 170 T C -1.096 173.637 174.700 0.054 0.000 1.000 170 T CA 0.022 62.196 62.100 0.123 0.000 0.977 170 T CB 1.103 70.140 68.868 0.282 0.000 0.979 170 T HN 0.408 nan 8.240 nan 0.000 0.446 171 F N 4.077 124.220 119.950 0.322 0.000 2.477 171 F HA 0.450 4.978 4.527 0.003 0.000 0.335 171 F C -2.218 173.568 175.800 -0.022 0.000 1.130 171 F CA -2.411 55.671 58.000 0.137 0.000 0.948 171 F CB 2.086 41.152 39.000 0.110 0.000 1.154 171 F HN 0.263 nan 8.300 nan 0.000 0.439 172 P HA 0.390 nan 4.420 nan 0.000 0.288 172 P C -1.076 176.137 177.300 -0.145 0.000 1.267 172 P CA -0.500 62.409 63.100 -0.318 0.000 0.815 172 P CB 2.383 33.582 31.700 -0.835 0.000 0.989 173 V N 2.294 122.171 119.914 -0.061 0.000 2.488 173 V HA 0.225 4.347 4.120 0.003 0.000 0.293 173 V C 0.410 176.432 176.094 -0.120 0.000 1.027 173 V CA -0.628 61.637 62.300 -0.057 0.000 0.862 173 V CB 1.523 33.405 31.823 0.098 0.000 1.008 173 V HN 0.676 nan 8.190 nan 0.000 0.428 174 T N 0.704 115.164 114.554 -0.156 0.000 2.888 174 T HA 0.110 4.462 4.350 0.003 0.000 0.301 174 T C 1.426 175.996 174.700 -0.217 0.000 1.001 174 T CA 0.301 62.294 62.100 -0.178 0.000 1.147 174 T CB 1.195 69.981 68.868 -0.137 0.000 0.931 174 T HN 0.889 nan 8.240 nan 0.000 0.541 175 S N 2.212 117.715 115.700 -0.328 0.000 2.447 175 S HA 0.168 4.640 4.470 0.003 0.000 0.233 175 S C 2.079 176.577 174.600 -0.170 0.000 1.006 175 S CA 0.558 58.523 58.200 -0.392 0.000 0.957 175 S CB -0.988 61.847 63.200 -0.610 0.000 0.773 175 S HN 2.009 nan 8.310 nan 0.000 0.507 176 G N -0.035 108.688 108.800 -0.129 0.000 2.217 176 G HA2 -0.301 3.661 3.960 0.003 0.000 0.246 176 G HA3 -0.301 3.661 3.960 0.003 0.000 0.246 176 G C 0.691 175.557 174.900 -0.056 0.000 0.990 176 G CA 0.730 45.783 45.100 -0.079 0.000 0.627 176 G HN 0.788 nan 8.290 nan 0.000 0.522 177 S N -1.008 114.657 115.700 -0.058 0.000 3.325 177 S HA 0.535 5.007 4.470 0.003 0.000 0.174 177 S C 1.576 176.154 174.600 -0.036 0.000 0.791 177 S CA 1.040 59.224 58.200 -0.026 0.000 1.138 177 S CB 0.308 63.516 63.200 0.013 0.000 0.696 177 S HN 0.102 nan 8.310 nan 0.000 0.698 178 K N 0.336 120.721 120.400 -0.024 0.000 2.391 178 K HA 0.355 4.677 4.320 0.003 0.000 0.197 178 K C 0.748 177.332 176.600 -0.027 0.000 1.087 178 K CA 0.359 56.636 56.287 -0.017 0.000 1.012 178 K CB 0.845 33.352 32.500 0.010 0.000 0.925 178 K HN 0.479 nan 8.250 nan 0.000 0.547 179 G N 0.714 109.482 108.800 -0.053 0.000 3.262 179 G HA2 0.566 4.528 3.960 0.003 0.000 0.229 179 G HA3 0.566 4.528 3.960 0.003 0.000 0.229 179 G C -1.667 173.146 174.900 -0.145 0.000 1.280 179 G CA -0.332 44.734 45.100 -0.057 0.000 0.951 179 G HN 0.008 nan 8.290 nan 0.000 0.589 180 L N -0.033 121.125 121.223 -0.110 0.000 2.438 180 L HA 0.573 4.915 4.340 0.003 0.000 0.270 180 L C -1.091 175.782 176.870 0.004 0.000 0.972 180 L CA -0.763 54.006 54.840 -0.119 0.000 0.831 180 L CB 1.509 43.537 42.059 -0.052 0.000 1.273 180 L HN 0.696 nan 8.230 nan 0.000 0.405 181 H N 5.121 124.148 119.070 -0.071 0.000 2.472 181 H HA 0.689 5.247 4.556 0.003 0.000 0.338 181 H C -0.994 174.260 175.328 -0.123 0.000 1.133 181 H CA -1.016 54.952 56.048 -0.134 0.000 1.216 181 H CB 1.808 31.455 29.762 -0.192 0.000 1.497 181 H HN 0.443 nan 8.280 nan 0.000 0.500 182 L N 3.725 124.951 121.223 0.005 0.000 2.356 182 L HA 0.368 4.710 4.340 0.003 0.000 0.277 182 L C -1.202 175.690 176.870 0.036 0.000 0.996 182 L CA -0.783 54.118 54.840 0.102 0.000 0.822 182 L CB 1.035 43.222 42.059 0.213 0.000 1.256 182 L HN 0.547 nan 8.230 nan 0.000 0.413 183 Y N 0.851 121.312 120.300 0.268 0.000 2.409 183 Y HA 0.567 5.118 4.550 0.003 0.000 0.339 183 Y C 0.413 176.537 175.900 0.373 0.000 1.033 183 Y CA -0.564 57.687 58.100 0.252 0.000 1.094 183 Y CB 2.412 40.962 38.460 0.150 0.000 1.210 183 Y HN 0.408 nan 8.280 nan 0.000 0.456 184 T N 5.371 120.208 114.554 0.472 0.000 3.011 184 T HA 0.431 4.783 4.350 0.003 0.000 0.303 184 T C -3.158 171.736 174.700 0.323 0.000 0.997 184 T CA -2.307 60.047 62.100 0.423 0.000 1.007 184 T CB 1.142 70.212 68.868 0.336 0.000 1.017 184 T HN 0.283 nan 8.240 nan 0.000 0.443 185 P HA 0.309 nan 4.420 nan 0.000 0.276 185 P C -0.439 176.965 177.300 0.174 0.000 1.230 185 P CA -0.452 62.776 63.100 0.213 0.000 0.776 185 P CB 0.751 32.572 31.700 0.201 0.000 0.888 186 L N 3.209 124.513 121.223 0.135 0.000 2.331 186 L HA 0.113 4.454 4.340 0.003 0.000 0.278 186 L C 1.570 178.495 176.870 0.092 0.000 1.106 186 L CA -0.192 54.714 54.840 0.109 0.000 0.824 186 L CB 0.103 42.217 42.059 0.091 0.000 1.142 186 L HN 0.272 nan 8.230 nan 0.000 0.443 187 D N 1.516 121.966 120.400 0.083 0.000 2.117 187 D HA -0.112 4.530 4.640 0.003 0.000 0.197 187 D C 0.038 176.372 176.300 0.057 0.000 0.987 187 D CA 1.508 55.549 54.000 0.068 0.000 0.829 187 D CB 0.231 41.066 40.800 0.059 0.000 0.961 187 D HN 0.562 nan 8.370 nan 0.000 0.460 188 E N 0.304 120.536 120.200 0.053 0.000 2.185 188 E HA 0.403 4.755 4.350 0.003 0.000 0.261 188 E C -2.496 174.133 176.600 0.049 0.000 0.879 188 E CA -1.963 54.464 56.400 0.045 0.000 0.756 188 E CB 1.866 31.588 29.700 0.036 0.000 1.152 188 E HN -0.064 nan 8.360 nan 0.000 0.416 189 P HA -0.028 nan 4.420 nan 0.000 0.266 189 P C -0.795 176.528 177.300 0.039 0.000 1.193 189 P CA -0.205 62.926 63.100 0.051 0.000 0.770 189 P CB 0.500 32.233 31.700 0.054 0.000 0.836 190 V N -1.479 118.457 119.914 0.037 0.000 3.159 190 V HA 0.672 4.794 4.120 0.003 0.000 0.308 190 V C -0.049 176.055 176.094 0.016 0.000 1.190 190 V CA -1.134 61.179 62.300 0.023 0.000 1.037 190 V CB 1.401 33.239 31.823 0.025 0.000 1.060 190 V HN 0.610 nan 8.190 nan 0.000 0.437 191 S N 0.968 116.667 115.700 -0.002 0.000 2.569 191 S HA 0.105 4.577 4.470 0.003 0.000 0.274 191 S C 1.173 175.770 174.600 -0.006 0.000 1.353 191 S CA 0.574 58.761 58.200 -0.022 0.000 1.023 191 S CB 0.814 63.993 63.200 -0.034 0.000 0.876 191 S HN 1.072 nan 8.310 nan 0.000 0.540 192 S N 1.905 117.593 115.700 -0.020 0.000 2.383 192 S HA -0.121 4.350 4.470 0.003 0.000 0.229 192 S C 2.076 176.690 174.600 0.023 0.000 1.030 192 S CA 1.369 59.584 58.200 0.024 0.000 1.002 192 S CB -0.426 62.792 63.200 0.030 0.000 0.829 192 S HN 0.731 nan 8.310 nan 0.000 0.467 193 R N 0.339 120.840 120.500 0.002 0.000 2.091 193 R HA -0.088 4.254 4.340 0.003 0.000 0.238 193 R C 2.632 178.939 176.300 0.011 0.000 1.136 193 R CA 1.338 57.446 56.100 0.012 0.000 0.959 193 R CB -0.731 29.568 30.300 -0.001 0.000 0.856 193 R HN 0.480 nan 8.270 nan 0.000 0.437 194 G N 0.457 109.260 108.800 0.004 0.000 2.394 194 G HA2 -0.209 3.753 3.960 0.003 0.000 0.215 194 G HA3 -0.209 3.753 3.960 0.003 0.000 0.215 194 G C 1.548 176.454 174.900 0.009 0.000 1.165 194 G CA 0.646 45.748 45.100 0.003 0.000 0.784 194 G HN 0.399 nan 8.290 nan 0.000 0.535 195 A N 0.505 123.336 122.820 0.019 0.000 1.908 195 A HA -0.047 4.275 4.320 0.003 0.000 0.218 195 A C 2.527 180.118 177.584 0.012 0.000 1.181 195 A CA 2.515 54.564 52.037 0.020 0.000 0.627 195 A CB -0.997 18.021 19.000 0.030 0.000 0.818 195 A HN 0.293 nan 8.150 nan 0.000 0.445 196 T N -0.374 114.201 114.554 0.034 0.000 2.746 196 T HA -0.111 4.241 4.350 0.003 0.000 0.267 196 T C 1.875 176.577 174.700 0.004 0.000 1.039 196 T CA 1.480 63.627 62.100 0.080 0.000 1.142 196 T CB -0.458 68.497 68.868 0.146 0.000 0.866 196 T HN 0.153 nan 8.240 nan 0.000 0.444 197 V N 1.583 121.477 119.914 -0.034 0.000 2.287 197 V HA -0.144 3.978 4.120 0.003 0.000 0.248 197 V C 2.397 178.438 176.094 -0.088 0.000 1.053 197 V CA 1.497 63.741 62.300 -0.094 0.000 1.027 197 V CB -0.679 31.110 31.823 -0.057 0.000 0.646 197 V HN 0.331 nan 8.190 nan 0.000 0.447 198 L N 0.793 121.999 121.223 -0.027 0.000 2.027 198 L HA -0.051 4.291 4.340 0.003 0.000 0.206 198 L C 2.466 179.370 176.870 0.057 0.000 1.074 198 L CA 2.416 57.264 54.840 0.012 0.000 0.745 198 L CB -1.091 40.992 42.059 0.040 0.000 0.898 198 L HN 0.214 nan 8.230 nan 0.000 0.433 199 A N -0.529 122.322 122.820 0.052 0.000 1.908 199 A HA -0.297 4.025 4.320 0.003 0.000 0.218 199 A C 2.474 180.161 177.584 0.173 0.000 1.181 199 A CA 2.152 54.262 52.037 0.122 0.000 0.627 199 A CB -0.698 18.199 19.000 -0.171 0.000 0.818 199 A HN 0.522 nan 8.150 nan 0.000 0.445 200 K N -0.665 119.646 120.400 -0.149 0.000 2.063 200 K HA -0.180 4.142 4.320 0.003 0.000 0.208 200 K C 2.360 178.768 176.600 -0.321 0.000 1.048 200 K CA 1.575 57.465 56.287 -0.663 0.000 0.928 200 K CB -0.196 31.626 32.500 -1.131 0.000 0.713 200 K HN 0.435 nan 8.250 nan 0.000 0.442 201 R N 0.191 120.591 120.500 -0.167 0.000 2.091 201 R HA -0.129 4.213 4.340 0.003 0.000 0.238 201 R C 2.090 178.377 176.300 -0.020 0.000 1.136 201 R CA 1.557 57.606 56.100 -0.085 0.000 0.959 201 R CB -0.160 30.110 30.300 -0.051 0.000 0.856 201 R HN 0.070 nan 8.270 nan 0.000 0.437 202 V N 0.700 120.645 119.914 0.051 0.000 2.295 202 V HA -0.239 3.883 4.120 0.003 0.000 0.246 202 V C 2.445 178.563 176.094 0.040 0.000 1.049 202 V CA 1.983 64.319 62.300 0.061 0.000 1.024 202 V CB -0.757 31.149 31.823 0.139 0.000 0.648 202 V HN 0.533 nan 8.190 nan 0.000 0.447 203 A N -0.791 122.107 122.820 0.129 0.000 1.902 203 A HA -0.288 4.034 4.320 0.003 0.000 0.217 203 A C 2.176 179.816 177.584 0.092 0.000 1.181 203 A CA 1.985 54.115 52.037 0.156 0.000 0.623 203 A CB -0.506 18.722 19.000 0.380 0.000 0.818 203 A HN 0.638 nan 8.150 nan 0.000 0.443 204 Q N -1.296 118.521 119.800 0.028 0.000 2.124 204 Q HA -0.194 4.148 4.340 0.003 0.000 0.202 204 Q C 2.333 178.340 176.000 0.011 0.000 0.977 204 Q CA 1.560 57.372 55.803 0.014 0.000 0.850 204 Q CB -0.170 28.544 28.738 -0.041 0.000 0.901 204 Q HN 0.552 nan 8.270 nan 0.000 0.429 205 R N 0.856 121.354 120.500 -0.003 0.000 2.081 205 R HA -0.146 4.196 4.340 0.003 0.000 0.235 205 R C 1.922 178.219 176.300 -0.005 0.000 1.131 205 R CA 1.031 57.126 56.100 -0.008 0.000 0.960 205 R CB -0.609 29.681 30.300 -0.016 0.000 0.856 205 R HN 0.226 nan 8.270 nan 0.000 0.436 206 L N 1.001 122.221 121.223 -0.005 0.000 2.056 206 L HA -0.053 4.289 4.340 0.003 0.000 0.207 206 L C 2.124 179.005 176.870 0.017 0.000 1.078 206 L CA 2.124 56.960 54.840 -0.007 0.000 0.749 206 L CB -0.806 41.240 42.059 -0.023 0.000 0.901 206 L HN 0.411 nan 8.230 nan 0.000 0.433 207 E N -1.048 119.177 120.200 0.042 0.000 2.085 207 E HA -0.330 4.022 4.350 0.003 0.000 0.194 207 E C 2.184 178.806 176.600 0.036 0.000 0.994 207 E CA 1.583 58.017 56.400 0.056 0.000 0.801 207 E CB -0.178 29.573 29.700 0.086 0.000 0.743 207 E HN 0.675 nan 8.360 nan 0.000 0.453 208 Q N -0.274 119.541 119.800 0.024 0.000 2.124 208 Q HA -0.183 4.159 4.340 0.003 0.000 0.202 208 Q C 2.003 178.008 176.000 0.009 0.000 0.977 208 Q CA 1.476 57.288 55.803 0.014 0.000 0.850 208 Q CB -0.151 28.591 28.738 0.007 0.000 0.901 208 Q HN 0.353 nan 8.270 nan 0.000 0.429 209 A N 1.014 123.837 122.820 0.005 0.000 1.929 209 A HA -0.044 4.278 4.320 0.003 0.000 0.216 209 A C 1.378 178.964 177.584 0.003 0.000 1.176 209 A CA 1.344 53.380 52.037 -0.001 0.000 0.628 209 A CB -0.122 18.872 19.000 -0.011 0.000 0.816 209 A HN 0.584 nan 8.150 nan 0.000 0.444 210 M N -2.520 117.086 119.600 0.010 0.000 2.850 210 M HA 0.323 4.805 4.480 0.003 0.000 0.288 210 M C -2.577 173.738 176.300 0.025 0.000 1.450 210 M CA -1.530 53.778 55.300 0.014 0.000 0.555 210 M CB 1.476 34.083 32.600 0.011 0.000 1.507 210 M HN -0.090 nan 8.290 nan 0.000 0.415 211 P HA -0.070 nan 4.420 nan 0.000 0.222 211 P C 1.282 178.602 177.300 0.033 0.000 1.147 211 P CA 1.723 64.843 63.100 0.033 0.000 0.790 211 P CB 0.201 31.918 31.700 0.027 0.000 0.780 212 A N -0.426 122.410 122.820 0.026 0.000 2.067 212 A HA -0.019 4.303 4.320 0.003 0.000 0.219 212 A C 2.174 179.777 177.584 0.031 0.000 1.158 212 A CA 1.047 53.099 52.037 0.025 0.000 0.661 212 A CB -1.030 17.981 19.000 0.018 0.000 0.801 212 A HN 0.199 nan 8.150 nan 0.000 0.452 213 L N -1.677 119.566 121.223 0.034 0.000 2.749 213 L HA 0.240 4.582 4.340 0.003 0.000 0.242 213 L C -0.537 176.365 176.870 0.054 0.000 1.103 213 L CA 0.052 54.915 54.840 0.038 0.000 0.906 213 L CB 0.783 42.859 42.059 0.028 0.000 1.228 213 L HN 0.043 nan 8.230 nan 0.000 0.517 214 V N -0.487 119.465 119.914 0.063 0.000 2.686 214 V HA 0.397 4.518 4.120 0.003 0.000 0.306 214 V C -0.449 175.714 176.094 0.116 0.000 1.065 214 V CA -0.429 61.925 62.300 0.091 0.000 0.894 214 V CB 2.364 34.231 31.823 0.073 0.000 1.004 214 V HN 0.026 nan 8.190 nan 0.000 0.424 215 T N 1.424 116.082 114.554 0.174 0.000 2.885 215 T HA 0.445 4.797 4.350 0.003 0.000 0.285 215 T C 0.767 175.685 174.700 0.364 0.000 1.019 215 T CA 0.270 62.497 62.100 0.213 0.000 1.010 215 T CB 1.750 70.711 68.868 0.155 0.000 1.022 215 T HN 0.913 nan 8.240 nan 0.000 0.466 216 S N 1.665 117.581 115.700 0.359 0.000 2.539 216 S HA 0.230 4.702 4.470 0.003 0.000 0.221 216 S C 0.753 175.765 174.600 0.686 0.000 0.987 216 S CA 0.082 58.598 58.200 0.527 0.000 0.929 216 S CB -0.239 63.200 63.200 0.398 0.000 0.832 216 S HN 0.921 nan 8.310 nan 0.000 0.492 217 T N -0.368 114.427 114.554 0.402 0.000 2.940 217 T HA 0.540 4.891 4.350 0.003 0.000 0.288 217 T C 1.323 175.849 174.700 -0.289 0.000 1.033 217 T CA -0.974 61.241 62.100 0.193 0.000 1.033 217 T CB 1.250 70.187 68.868 0.114 0.000 1.079 217 T HN 0.001 nan 8.240 nan 0.000 0.496 218 M N 0.020 119.410 119.600 -0.349 0.000 2.319 218 M HA 0.072 4.554 4.480 0.003 0.000 0.265 218 M C 0.956 177.028 176.300 -0.381 0.000 1.068 218 M CA 0.578 55.524 55.300 -0.590 0.000 1.118 218 M CB -2.000 30.433 32.600 -0.279 0.000 1.395 218 M HN 0.606 nan 8.290 nan 0.000 0.435 219 T N 3.248 117.682 114.554 -0.201 0.000 2.718 219 T HA -0.056 4.296 4.350 0.003 0.000 0.265 219 T C 1.218 175.839 174.700 -0.132 0.000 1.014 219 T CA 0.514 62.541 62.100 -0.121 0.000 1.172 219 T CB 0.490 69.322 68.868 -0.060 0.000 1.007 219 T HN 0.167 nan 8.240 nan 0.000 0.500 220 K N 2.352 122.691 120.400 -0.103 0.000 2.148 220 K HA -0.067 4.255 4.320 0.003 0.000 0.204 220 K C 2.523 179.088 176.600 -0.059 0.000 1.050 220 K CA 1.310 57.544 56.287 -0.088 0.000 0.942 220 K CB -0.279 32.183 32.500 -0.062 0.000 0.724 220 K HN 0.709 nan 8.250 nan 0.000 0.446 221 S N -0.110 115.564 115.700 -0.044 0.000 2.481 221 S HA -0.013 4.459 4.470 0.003 0.000 0.231 221 S C 1.527 176.114 174.600 -0.021 0.000 0.996 221 S CA 0.585 58.770 58.200 -0.026 0.000 0.942 221 S CB -0.231 62.958 63.200 -0.018 0.000 0.768 221 S HN 0.182 nan 8.310 nan 0.000 0.520 222 L N 0.357 121.562 121.223 -0.030 0.000 2.628 222 L HA 0.316 4.658 4.340 0.003 0.000 0.229 222 L C 2.340 179.202 176.870 -0.013 0.000 1.137 222 L CA -0.214 54.616 54.840 -0.016 0.000 0.909 222 L CB -0.059 41.994 42.059 -0.011 0.000 1.137 222 L HN 0.145 nan 8.230 nan 0.000 0.470 223 R N 0.953 121.436 120.500 -0.028 0.000 2.127 223 R HA 0.203 4.545 4.340 0.003 0.000 0.217 223 R C 1.017 177.325 176.300 0.012 0.000 1.074 223 R CA 0.378 56.468 56.100 -0.016 0.000 0.991 223 R CB -0.258 30.015 30.300 -0.045 0.000 0.895 223 R HN 0.192 nan 8.270 nan 0.000 0.450 224 A N 0.731 123.556 122.820 0.007 0.000 2.524 224 A HA 0.382 4.704 4.320 0.003 0.000 0.250 224 A C 1.117 178.713 177.584 0.020 0.000 1.078 224 A CA 0.866 52.911 52.037 0.013 0.000 0.761 224 A CB -0.312 18.693 19.000 0.008 0.000 1.012 224 A HN 0.550 nan 8.150 nan 0.000 0.500 225 G N 1.903 110.718 108.800 0.024 0.000 2.155 225 G HA2 -0.251 3.711 3.960 0.003 0.000 0.257 225 G HA3 -0.251 3.711 3.960 0.003 0.000 0.257 225 G C 0.172 175.094 174.900 0.036 0.000 0.983 225 G CA 1.067 46.183 45.100 0.026 0.000 0.676 225 G HN 0.880 nan 8.290 nan 0.000 0.528 226 K N -0.520 119.909 120.400 0.047 0.000 2.328 226 K HA 0.633 4.954 4.320 0.003 0.000 0.246 226 K C -0.188 176.466 176.600 0.090 0.000 0.955 226 K CA -1.023 55.304 56.287 0.065 0.000 0.817 226 K CB 2.890 35.433 32.500 0.071 0.000 1.208 226 K HN -0.003 nan 8.250 nan 0.000 0.432 227 V N 2.926 122.900 119.914 0.099 0.000 2.461 227 V HA 0.112 4.234 4.120 0.003 0.000 0.275 227 V C -0.346 175.869 176.094 0.202 0.000 1.047 227 V CA -0.448 61.925 62.300 0.123 0.000 0.955 227 V CB 0.128 32.001 31.823 0.082 0.000 0.988 227 V HN 0.541 nan 8.190 nan 0.000 0.471 228 F N 6.684 126.662 119.950 0.046 0.000 2.438 228 F HA 0.384 4.913 4.527 0.003 0.000 0.360 228 F C 0.208 176.051 175.800 0.073 0.000 1.118 228 F CA -0.794 57.238 58.000 0.053 0.000 1.164 228 F CB 0.776 39.794 39.000 0.030 0.000 1.131 228 F HN 0.245 nan 8.300 nan 0.000 0.527 229 V N 6.506 126.379 119.914 -0.068 0.000 2.299 229 V HA 0.067 4.189 4.120 0.003 0.000 0.255 229 V C -0.166 175.678 176.094 -0.417 0.000 1.100 229 V CA -0.545 61.667 62.300 -0.146 0.000 0.938 229 V CB 0.312 32.172 31.823 0.061 0.000 1.139 229 V HN 0.575 nan 8.190 nan 0.000 0.490 230 D N 5.307 125.204 120.400 -0.838 0.000 2.339 230 D HA 0.121 4.763 4.640 0.003 0.000 0.241 230 D C 0.929 176.993 176.300 -0.393 0.000 1.183 230 D CA -0.611 52.773 54.000 -1.026 0.000 0.859 230 D CB 0.627 40.765 40.800 -1.103 0.000 1.067 230 D HN 0.630 nan 8.370 nan 0.000 0.484 231 W N 2.971 124.182 121.300 -0.147 0.000 3.197 231 W HA 0.045 4.707 4.660 0.003 0.000 0.274 231 W C 0.968 177.394 176.519 -0.156 0.000 1.297 231 W CA 0.228 57.481 57.345 -0.153 0.000 1.662 231 W CB -1.140 28.311 29.460 -0.014 0.000 1.106 231 W HN 0.432 nan 8.180 nan 0.000 0.663 232 S N 0.883 116.224 115.700 -0.597 0.000 2.522 232 S HA -0.140 4.332 4.470 0.003 0.000 0.227 232 S C 1.477 175.962 174.600 -0.191 0.000 0.986 232 S CA 0.632 58.547 58.200 -0.475 0.000 0.929 232 S CB -0.520 62.222 63.200 -0.763 0.000 0.769 232 S HN 0.384 nan 8.310 nan 0.000 0.529 233 Q N 1.073 120.748 119.800 -0.208 0.000 2.482 233 Q HA 0.199 4.541 4.340 0.003 0.000 0.209 233 Q C 1.098 177.037 176.000 -0.102 0.000 0.961 233 Q CA 0.241 55.951 55.803 -0.154 0.000 0.945 233 Q CB -0.234 28.384 28.738 -0.201 0.000 1.012 233 Q HN 0.579 nan 8.270 nan 0.000 0.515 234 N N 0.496 119.148 118.700 -0.079 0.000 2.494 234 N HA -0.051 4.691 4.740 0.003 0.000 0.182 234 N C 0.476 176.017 175.510 0.050 0.000 1.076 234 N CA 0.208 53.243 53.050 -0.024 0.000 0.908 234 N CB 0.213 38.675 38.487 -0.042 0.000 0.967 234 N HN 0.049 nan 8.380 nan 0.000 0.449 235 S N -0.048 115.685 115.700 0.054 0.000 2.558 235 S HA 0.095 4.567 4.470 0.003 0.000 0.293 235 S C 1.600 176.266 174.600 0.110 0.000 1.292 235 S CA -0.208 58.036 58.200 0.074 0.000 1.063 235 S CB 0.864 64.095 63.200 0.052 0.000 0.831 235 S HN 0.381 nan 8.310 nan 0.000 0.499 236 G N 2.554 111.428 108.800 0.124 0.000 2.470 236 G HA2 -0.153 3.809 3.960 0.003 0.000 0.220 236 G HA3 -0.153 3.809 3.960 0.003 0.000 0.220 236 G C 1.458 176.532 174.900 0.289 0.000 1.121 236 G CA 0.808 46.046 45.100 0.230 0.000 0.766 236 G HN 0.991 nan 8.290 nan 0.000 0.553 237 S N -0.818 114.962 115.700 0.133 0.000 2.593 237 S HA 0.283 4.754 4.470 0.003 0.000 0.217 237 S C 0.801 175.427 174.600 0.042 0.000 0.966 237 S CA -0.117 58.138 58.200 0.092 0.000 0.914 237 S CB 0.294 63.519 63.200 0.042 0.000 0.776 237 S HN 0.011 nan 8.310 nan 0.000 0.523 238 K N 2.715 123.136 120.400 0.035 0.000 2.098 238 K HA 0.508 4.830 4.320 0.003 0.000 0.258 238 K C 0.062 176.635 176.600 -0.044 0.000 0.973 238 K CA -0.119 56.153 56.287 -0.024 0.000 0.898 238 K CB 1.505 33.980 32.500 -0.041 0.000 1.057 238 K HN 0.455 nan 8.250 nan 0.000 0.447 239 T N -2.123 112.397 114.554 -0.057 0.000 2.916 239 T HA 0.642 4.994 4.350 0.003 0.000 0.292 239 T C -0.316 174.413 174.700 0.048 0.000 1.055 239 T CA -0.682 61.401 62.100 -0.029 0.000 1.009 239 T CB 1.667 70.530 68.868 -0.009 0.000 1.118 239 T HN 0.286 nan 8.240 nan 0.000 0.497 240 T N 2.005 116.609 114.554 0.082 0.000 2.893 240 T HA 0.489 4.841 4.350 0.003 0.000 0.293 240 T C -0.190 174.586 174.700 0.126 0.000 1.027 240 T CA -0.603 61.550 62.100 0.088 0.000 0.988 240 T CB 1.421 70.252 68.868 -0.062 0.000 1.043 240 T HN 0.843 nan 8.240 nan 0.000 0.461 241 I N 3.412 124.028 120.570 0.077 0.000 2.906 241 I HA 0.229 4.400 4.170 0.003 0.000 0.302 241 I C 0.700 176.839 176.117 0.036 0.000 1.220 241 I CA 0.311 61.518 61.300 -0.154 0.000 1.441 241 I CB -0.117 37.841 38.000 -0.069 0.000 1.336 241 I HN 0.788 nan 8.210 nan 0.000 0.565 242 A N 8.807 131.629 122.820 0.004 0.000 2.425 242 A HA 0.491 4.813 4.320 0.003 0.000 0.249 242 A C -2.287 175.343 177.584 0.077 0.000 1.084 242 A CA -1.252 50.825 52.037 0.066 0.000 0.781 242 A CB -0.602 18.449 19.000 0.084 0.000 1.019 242 A HN 0.648 nan 8.150 nan 0.000 0.490 243 P HA 0.112 nan 4.420 nan 0.000 0.263 243 P C -0.476 176.874 177.300 0.085 0.000 1.175 243 P CA 1.053 64.091 63.100 -0.104 0.000 0.761 243 P CB -0.109 31.409 31.700 -0.303 0.000 0.794 244 Y N -1.006 119.352 120.300 0.097 0.000 4.894 244 Y HA -0.261 4.291 4.550 0.003 0.000 0.270 244 Y C 1.126 177.208 175.900 0.303 0.000 0.930 244 Y CA 1.127 59.339 58.100 0.188 0.000 1.814 244 Y CB -2.268 36.285 38.460 0.156 0.000 1.235 244 Y HN 0.325 nan 8.280 nan 0.000 0.480 245 S N 1.051 116.951 115.700 0.333 0.000 2.560 245 S HA 0.393 4.865 4.470 0.003 0.000 0.284 245 S C 0.460 175.183 174.600 0.205 0.000 1.327 245 S CA -0.514 57.896 58.200 0.350 0.000 1.055 245 S CB 0.278 63.594 63.200 0.193 0.000 0.868 245 S HN 0.269 nan 8.310 nan 0.000 0.506 246 L N 4.243 125.573 121.223 0.179 0.000 2.476 246 L HA 0.342 4.684 4.340 0.003 0.000 0.264 246 L C 0.790 177.675 176.870 0.024 0.000 1.224 246 L CA -0.357 54.463 54.840 -0.033 0.000 0.821 246 L CB 0.253 42.240 42.059 -0.120 0.000 1.101 246 L HN 0.568 nan 8.230 nan 0.000 0.488 247 R N 0.650 121.133 120.500 -0.029 0.000 2.589 247 R HA 0.346 4.688 4.340 0.003 0.000 0.293 247 R C -0.036 176.174 176.300 -0.149 0.000 0.963 247 R CA -0.856 55.223 56.100 -0.035 0.000 0.905 247 R CB 1.446 31.735 30.300 -0.019 0.000 1.144 247 R HN 0.737 nan 8.270 nan 0.000 0.459 248 G N 2.833 111.370 108.800 -0.440 0.000 3.209 248 G HA2 0.291 4.253 3.960 0.003 0.000 0.274 248 G HA3 0.291 4.253 3.960 0.003 0.000 0.274 248 G C 0.049 174.581 174.900 -0.612 0.000 0.850 248 G CA -0.274 44.101 45.100 -1.208 0.000 1.907 248 G HN 0.282 nan 8.290 nan 0.000 0.591 249 R N 0.200 120.545 120.500 -0.259 0.000 2.922 249 R HA 0.447 4.789 4.340 0.003 0.000 0.256 249 R C 1.189 177.497 176.300 0.013 0.000 1.138 249 R CA -0.820 55.229 56.100 -0.084 0.000 0.995 249 R CB 0.569 30.860 30.300 -0.015 0.000 1.226 249 R HN 0.143 nan 8.270 nan 0.000 0.481 250 T N 0.402 114.976 114.554 0.034 0.000 2.699 250 T HA -0.142 4.210 4.350 0.003 0.000 0.268 250 T C 0.379 175.283 174.700 0.340 0.000 1.036 250 T CA 1.497 63.666 62.100 0.115 0.000 1.147 250 T CB -0.288 68.603 68.868 0.037 0.000 0.862 250 T HN 0.335 nan 8.240 nan 0.000 0.446 251 H N 0.606 119.706 119.070 0.050 0.000 2.533 251 H HA 0.236 4.794 4.556 0.003 0.000 0.343 251 H C -2.288 172.944 175.328 -0.160 0.000 1.160 251 H CA -2.787 53.241 56.048 -0.034 0.000 1.218 251 H CB 1.615 31.336 29.762 -0.069 0.000 1.566 251 H HN -0.024 nan 8.280 nan 0.000 0.522 252 P HA -0.022 nan 4.420 nan 0.000 0.230 252 P C -0.036 177.098 177.300 -0.277 0.000 1.791 252 P CA -0.226 62.423 63.100 -0.751 0.000 1.020 252 P CB -0.778 30.191 31.700 -1.217 0.000 1.977 253 T N -1.296 113.178 114.554 -0.133 0.000 2.788 253 T HA 0.445 4.797 4.350 0.003 0.000 0.287 253 T C 0.265 174.895 174.700 -0.117 0.000 1.007 253 T CA -0.534 61.509 62.100 -0.094 0.000 1.005 253 T CB 0.998 69.836 68.868 -0.050 0.000 1.012 253 T HN -0.003 nan 8.240 nan 0.000 0.530 254 V N 0.291 120.149 119.914 -0.095 0.000 2.925 254 V HA 0.652 4.774 4.120 0.003 0.000 0.311 254 V C 0.251 176.306 176.094 -0.065 0.000 1.104 254 V CA -1.340 60.916 62.300 -0.073 0.000 0.954 254 V CB 1.924 33.718 31.823 -0.048 0.000 1.022 254 V HN 1.270 nan 8.190 nan 0.000 0.427 255 A N 3.079 125.872 122.820 -0.046 0.000 2.655 255 A HA 0.635 4.957 4.320 0.003 0.000 0.297 255 A C 0.507 177.993 177.584 -0.163 0.000 1.461 255 A CA 0.423 52.414 52.037 -0.077 0.000 1.146 255 A CB -0.579 18.414 19.000 -0.011 0.000 1.108 255 A HN 1.290 nan 8.150 nan 0.000 0.550 256 A N 5.068 127.784 122.820 -0.173 0.000 2.271 256 A HA 0.711 5.033 4.320 0.003 0.000 0.317 256 A C -2.714 174.726 177.584 -0.241 0.000 1.245 256 A CA -1.871 50.032 52.037 -0.223 0.000 0.857 256 A CB 0.426 19.354 19.000 -0.120 0.000 1.175 256 A HN 0.516 nan 8.150 nan 0.000 0.512 257 P HA 0.219 nan 4.420 nan 0.000 0.268 257 P C -0.472 176.743 177.300 -0.141 0.000 1.205 257 P CA 0.157 63.123 63.100 -0.224 0.000 0.771 257 P CB 0.541 32.101 31.700 -0.234 0.000 0.858 258 R N 0.722 121.135 120.500 -0.146 0.000 2.892 258 R HA 0.578 4.920 4.340 0.003 0.000 0.265 258 R C 0.162 176.364 176.300 -0.164 0.000 1.025 258 R CA -0.690 55.322 56.100 -0.145 0.000 0.982 258 R CB 0.345 30.537 30.300 -0.181 0.000 1.185 258 R HN 0.425 nan 8.270 nan 0.000 0.484 259 T N -3.055 111.433 114.554 -0.110 0.000 2.899 259 T HA 0.195 4.547 4.350 0.003 0.000 0.284 259 T C 0.919 175.534 174.700 -0.142 0.000 1.004 259 T CA -0.615 61.436 62.100 -0.082 0.000 1.043 259 T CB 0.747 69.628 68.868 0.022 0.000 1.013 259 T HN 0.588 nan 8.240 nan 0.000 0.518 260 W N 0.980 122.280 121.300 0.001 0.000 2.342 260 W HA 0.035 4.697 4.660 0.003 0.000 0.297 260 W C 2.821 179.334 176.519 -0.010 0.000 1.213 260 W CA 1.003 58.341 57.345 -0.012 0.000 1.251 260 W CB -0.644 28.798 29.460 -0.029 0.000 1.136 260 W HN 0.930 nan 8.180 nan 0.000 0.526 261 A N 0.282 123.218 122.820 0.194 0.000 1.940 261 A HA -0.250 4.072 4.320 0.003 0.000 0.219 261 A C 1.739 179.361 177.584 0.063 0.000 1.176 261 A CA 1.912 54.015 52.037 0.111 0.000 0.631 261 A CB -0.734 18.314 19.000 0.079 0.000 0.814 261 A HN 0.409 nan 8.150 nan 0.000 0.446 262 E N -0.749 119.468 120.200 0.029 0.000 2.153 262 E HA -0.150 4.202 4.350 0.003 0.000 0.194 262 E C 1.597 178.193 176.600 -0.007 0.000 0.988 262 E CA 0.915 57.313 56.400 -0.004 0.000 0.811 262 E CB -0.187 29.492 29.700 -0.035 0.000 0.746 262 E HN 0.452 nan 8.360 nan 0.000 0.466 263 L N 1.157 122.378 121.223 -0.004 0.000 2.275 263 L HA -0.140 4.202 4.340 0.003 0.000 0.215 263 L C 1.700 178.597 176.870 0.045 0.000 1.119 263 L CA 1.456 56.300 54.840 0.007 0.000 0.790 263 L CB -0.245 41.822 42.059 0.013 0.000 0.919 263 L HN 0.069 nan 8.230 nan 0.000 0.443 264 D N -0.639 119.799 120.400 0.063 0.000 2.348 264 D HA -0.125 4.517 4.640 0.003 0.000 0.216 264 D C 0.369 176.687 176.300 0.030 0.000 0.970 264 D CA 0.407 54.439 54.000 0.053 0.000 0.889 264 D CB 0.158 40.993 40.800 0.059 0.000 0.912 264 D HN 0.280 nan 8.370 nan 0.000 0.524 265 D N 0.703 121.115 120.400 0.019 0.000 2.339 265 D HA 0.013 4.654 4.640 0.003 0.000 0.256 265 D C -1.394 174.909 176.300 0.005 0.000 1.214 265 D CA -1.803 52.202 54.000 0.008 0.000 0.877 265 D CB 1.644 42.444 40.800 0.001 0.000 1.111 265 D HN 0.031 nan 8.370 nan 0.000 0.478 266 P HA -0.073 nan 4.420 nan 0.000 0.225 266 P C 0.551 177.849 177.300 -0.003 0.000 1.148 266 P CA 0.491 63.592 63.100 0.003 0.000 0.779 266 P CB 0.229 31.931 31.700 0.003 0.000 0.780 267 A N -0.615 122.202 122.820 -0.005 0.000 2.302 267 A HA 0.136 4.458 4.320 0.003 0.000 0.219 267 A C 0.805 178.380 177.584 -0.015 0.000 1.243 267 A CA -0.394 51.638 52.037 -0.010 0.000 0.856 267 A CB -1.086 17.908 19.000 -0.009 0.000 0.893 267 A HN 0.155 nan 8.150 nan 0.000 0.491 268 L N 1.641 122.855 121.223 -0.015 0.000 2.578 268 L HA 0.185 4.527 4.340 0.003 0.000 0.279 268 L C 0.567 177.419 176.870 -0.029 0.000 1.227 268 L CA 0.898 55.724 54.840 -0.024 0.000 0.900 268 L CB -0.000 42.044 42.059 -0.024 0.000 1.144 268 L HN 0.618 nan 8.230 nan 0.000 0.496 269 R N 3.025 123.503 120.500 -0.037 0.000 2.781 269 R HA 0.563 4.905 4.340 0.003 0.000 0.269 269 R C -1.174 175.096 176.300 -0.051 0.000 1.025 269 R CA -1.128 54.948 56.100 -0.040 0.000 0.914 269 R CB 0.702 30.981 30.300 -0.034 0.000 1.236 269 R HN 0.453 nan 8.270 nan 0.000 0.465 270 Q N 1.006 120.774 119.800 -0.053 0.000 2.421 270 Q HA 0.238 4.580 4.340 0.003 0.000 0.255 270 Q C -0.291 175.676 176.000 -0.055 0.000 1.013 270 Q CA 0.171 55.938 55.803 -0.061 0.000 0.895 270 Q CB 0.608 29.310 28.738 -0.060 0.000 1.271 270 Q HN 0.465 nan 8.270 nan 0.000 0.460 271 L N 0.523 121.708 121.223 -0.063 0.000 2.325 271 L HA 0.396 4.737 4.340 0.003 0.000 0.278 271 L C 0.567 177.393 176.870 -0.073 0.000 1.023 271 L CA -0.615 54.187 54.840 -0.063 0.000 0.811 271 L CB 1.760 43.784 42.059 -0.059 0.000 1.249 271 L HN 0.513 nan 8.230 nan 0.000 0.431 272 S N 0.024 115.668 115.700 -0.094 0.000 2.672 272 S HA 0.182 4.654 4.470 0.003 0.000 0.276 272 S C 0.860 175.358 174.600 -0.170 0.000 1.207 272 S CA -0.449 57.673 58.200 -0.131 0.000 1.002 272 S CB 0.703 63.799 63.200 -0.172 0.000 0.998 272 S HN 0.522 nan 8.310 nan 0.000 0.542 273 Y N 1.660 121.762 120.300 -0.331 0.000 2.207 273 Y HA -0.122 4.430 4.550 0.003 0.000 0.287 273 Y C 1.883 177.708 175.900 -0.125 0.000 1.156 273 Y CA 1.838 59.681 58.100 -0.427 0.000 1.182 273 Y CB -0.748 37.152 38.460 -0.933 0.000 0.979 273 Y HN 0.705 nan 8.280 nan 0.000 0.521 274 D N 0.691 120.522 120.400 -0.949 0.000 2.178 274 D HA -0.202 4.440 4.640 0.003 0.000 0.202 274 D C 1.376 177.526 176.300 -0.250 0.000 0.974 274 D CA 1.524 55.146 54.000 -0.631 0.000 0.841 274 D CB -0.486 39.889 40.800 -0.709 0.000 0.953 274 D HN 0.679 nan 8.370 nan 0.000 0.478 275 E N 0.534 120.612 120.200 -0.204 0.000 2.107 275 E HA -0.068 4.284 4.350 0.003 0.000 0.191 275 E C 2.478 179.062 176.600 -0.026 0.000 0.982 275 E CA 0.439 56.779 56.400 -0.100 0.000 0.809 275 E CB 0.144 29.789 29.700 -0.092 0.000 0.756 275 E HN 0.114 nan 8.360 nan 0.000 0.459 276 V N 1.673 121.599 119.914 0.020 0.000 2.343 276 V HA -0.252 3.870 4.120 0.003 0.000 0.247 276 V C 2.284 178.466 176.094 0.146 0.000 1.051 276 V CA 1.434 63.811 62.300 0.129 0.000 1.036 276 V CB -0.403 31.563 31.823 0.238 0.000 0.654 276 V HN 0.264 nan 8.190 nan 0.000 0.451 277 L N 0.450 121.753 121.223 0.133 0.000 2.017 277 L HA -0.190 4.152 4.340 0.003 0.000 0.208 277 L C 2.836 179.720 176.870 0.023 0.000 1.073 277 L CA 2.187 57.069 54.840 0.071 0.000 0.745 277 L CB -1.253 40.850 42.059 0.073 0.000 0.894 277 L HN 0.588 nan 8.230 nan 0.000 0.432 278 T N -2.537 112.018 114.554 0.002 0.000 2.788 278 T HA -0.202 4.150 4.350 0.003 0.000 0.268 278 T C 1.980 176.683 174.700 0.005 0.000 1.044 278 T CA 0.975 63.069 62.100 -0.009 0.000 1.139 278 T CB -0.273 68.578 68.868 -0.028 0.000 0.867 278 T HN 0.261 nan 8.240 nan 0.000 0.454 279 R N 0.484 120.997 120.500 0.021 0.000 2.090 279 R HA 0.234 4.576 4.340 0.003 0.000 0.228 279 R C 2.536 178.863 176.300 0.045 0.000 1.110 279 R CA 1.285 57.405 56.100 0.032 0.000 0.973 279 R CB -0.539 29.786 30.300 0.042 0.000 0.869 279 R HN 0.411 nan 8.270 nan 0.000 0.440 280 I N 0.639 121.242 120.570 0.055 0.000 2.208 280 I HA -0.289 3.883 4.170 0.003 0.000 0.245 280 I C 2.551 178.672 176.117 0.007 0.000 1.097 280 I CA 1.353 62.674 61.300 0.034 0.000 1.363 280 I CB -0.376 37.620 38.000 -0.006 0.000 1.051 280 I HN 0.201 nan 8.210 nan 0.000 0.413 281 A N 0.448 123.268 122.820 0.000 0.000 1.940 281 A HA -0.256 4.066 4.320 0.003 0.000 0.219 281 A C 2.458 180.042 177.584 0.001 0.000 1.176 281 A CA 1.904 53.938 52.037 -0.006 0.000 0.631 281 A CB -0.594 18.401 19.000 -0.008 0.000 0.814 281 A HN 0.371 nan 8.150 nan 0.000 0.446 282 R N -1.079 119.426 120.500 0.008 0.000 2.066 282 R HA -0.061 4.281 4.340 0.003 0.000 0.224 282 R C 0.558 176.868 176.300 0.017 0.000 1.122 282 R CA 1.566 57.672 56.100 0.010 0.000 0.974 282 R CB 0.036 30.342 30.300 0.009 0.000 0.871 282 R HN 0.449 nan 8.270 nan 0.000 0.435 283 D N -1.161 119.254 120.400 0.026 0.000 2.474 283 D HA 0.188 4.829 4.640 0.003 0.000 0.213 283 D C 0.801 177.126 176.300 0.042 0.000 1.120 283 D CA 0.779 54.800 54.000 0.035 0.000 0.836 283 D CB 1.147 41.973 40.800 0.043 0.000 1.019 283 D HN 0.419 nan 8.370 nan 0.000 0.507 284 G N 1.898 110.718 108.800 0.034 0.000 2.569 284 G HA2 -0.269 3.693 3.960 0.003 0.000 0.259 284 G HA3 -0.269 3.693 3.960 0.003 0.000 0.259 284 G C -0.449 174.491 174.900 0.067 0.000 1.263 284 G CA -0.132 44.986 45.100 0.031 0.000 0.928 284 G HN 0.255 nan 8.290 nan 0.000 0.572 285 D N 0.730 121.174 120.400 0.074 0.000 2.347 285 D HA 0.469 5.111 4.640 0.003 0.000 0.235 285 D C 1.847 178.225 176.300 0.131 0.000 1.149 285 D CA -0.341 53.745 54.000 0.143 0.000 0.850 285 D CB 0.466 41.349 40.800 0.138 0.000 1.061 285 D HN 0.420 nan 8.370 nan 0.000 0.487 286 L N 3.191 124.495 121.223 0.136 0.000 2.275 286 L HA -0.066 4.275 4.340 0.003 0.000 0.215 286 L C 1.705 178.632 176.870 0.095 0.000 1.119 286 L CA 0.623 55.533 54.840 0.117 0.000 0.790 286 L CB -0.147 41.965 42.059 0.089 0.000 0.919 286 L HN 0.483 nan 8.230 nan 0.000 0.443 287 L N -0.467 120.740 121.223 -0.026 0.000 2.685 287 L HA 0.029 4.371 4.340 0.003 0.000 0.233 287 L C 2.073 178.868 176.870 -0.125 0.000 1.173 287 L CA -0.020 54.636 54.840 -0.308 0.000 0.961 287 L CB -0.240 41.449 42.059 -0.617 0.000 1.217 287 L HN 0.276 nan 8.230 nan 0.000 0.478 288 E N 1.368 121.588 120.200 0.033 0.000 2.147 288 E HA -0.248 4.104 4.350 0.003 0.000 0.199 288 E C 1.804 178.415 176.600 0.018 0.000 1.005 288 E CA 1.410 57.851 56.400 0.067 0.000 0.810 288 E CB 0.194 29.934 29.700 0.066 0.000 0.736 288 E HN 0.479 nan 8.360 nan 0.000 0.460 289 R N -0.185 120.295 120.500 -0.033 0.000 2.310 289 R HA 0.011 4.353 4.340 0.003 0.000 0.202 289 R C 2.110 178.348 176.300 -0.104 0.000 0.933 289 R CA -0.075 56.038 56.100 0.021 0.000 1.054 289 R CB 0.044 30.491 30.300 0.245 0.000 0.985 289 R HN 0.182 nan 8.270 nan 0.000 0.489 290 L N 0.254 121.254 121.223 -0.371 0.000 2.109 290 L HA 0.007 4.349 4.340 0.003 0.000 0.207 290 L C 0.364 177.201 176.870 -0.056 0.000 1.086 290 L CA 1.810 56.439 54.840 -0.352 0.000 0.760 290 L CB 0.078 41.793 42.059 -0.574 0.000 0.910 290 L HN 0.019 nan 8.230 nan 0.000 0.437 291 D N -1.813 118.588 120.400 0.002 0.000 2.784 291 D HA 0.583 5.225 4.640 0.003 0.000 0.256 291 D C 0.072 176.365 176.300 -0.013 0.000 1.129 291 D CA 0.209 54.213 54.000 0.008 0.000 1.102 291 D CB 1.095 41.896 40.800 0.002 0.000 1.330 291 D HN 0.226 nan 8.370 nan 0.000 0.626 292 A N 0.000 122.803 122.820 -0.029 0.000 2.254 292 A HA 0.000 4.322 4.320 0.003 0.000 0.244 292 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 292 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486