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 1fpb_1_A DATA FIRST_RESID 6 DATA SEQUENCE FDTNIVTLTR FVMEQGRKAR GTGEMTQLLN SLCTAVKAIS TAVRKAGIAH DATA SEQUENCE XXXXXXXXXX XXXXXXKLDV LSNDLVINVL KSSFATCVLV TEEDKNAIIV DATA SEQUENCE EPEKRGKYVV CFDPLDGSSN IDCLVSIGTI FGIYRKNSTD EPSEKDALQP DATA SEQUENCE GRNLVAAGYA LYGSATMLVL AMVNGVNCFM LDPAIGEFIL VDRNVKIKKK DATA SEQUENCE GSIYSINEGY AKEFDPAITE YIQRKKFPPD NSAPYGARYV GSMVADVHRT DATA SEQUENCE LVYGGIFMYP ANKKSPKGKL RLLYECNPMA YVMEKAGGLA TTGKEAVLDI DATA SEQUENCE VPTDIHQRAP IILGSPEDVT ELLEIYQKHA 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.805 175.800 0.009 0.000 0.967 6 F CA 0.000 58.004 58.000 0.006 0.000 1.383 6 F CB 0.000 39.003 39.000 0.005 0.000 1.145 7 D N 3.875 124.281 120.400 0.010 0.000 2.551 7 D HA 0.045 nan 4.640 nan 0.000 0.223 7 D C 0.658 176.967 176.300 0.017 0.000 1.144 7 D CA -1.006 53.002 54.000 0.014 0.000 1.025 7 D CB -0.786 40.022 40.800 0.014 0.000 1.085 7 D HN 0.227 8.602 8.370 0.008 0.000 0.506 8 T N -1.969 112.594 114.554 0.016 0.000 2.951 8 T HA -0.108 nan 4.350 nan 0.000 0.268 8 T C 1.112 175.826 174.700 0.023 0.000 1.073 8 T CA 1.027 63.138 62.100 0.017 0.000 1.134 8 T CB 0.225 69.101 68.868 0.014 0.000 0.884 8 T HN -0.386 7.827 8.240 0.014 0.035 0.479 9 N N 1.599 120.315 118.700 0.026 0.000 3.105 9 N HA 0.151 nan 4.740 nan 0.000 0.256 9 N C -1.423 174.113 175.510 0.043 0.000 1.174 9 N CA -0.558 52.512 53.050 0.034 0.000 1.030 9 N CB -0.165 38.340 38.487 0.031 0.000 1.305 9 N HN 0.053 8.447 8.380 0.023 0.000 0.509 10 I N 0.163 120.762 120.570 0.047 0.000 2.312 10 I HA 0.104 nan 4.170 nan 0.000 0.291 10 I C -0.393 175.776 176.117 0.087 0.000 1.031 10 I CA -0.632 60.704 61.300 0.059 0.000 1.293 10 I CB 0.270 38.300 38.000 0.051 0.000 1.403 10 I HN -0.655 7.581 8.210 0.043 0.000 0.484 11 V N 8.977 128.958 119.914 0.112 0.000 2.356 11 V HA 0.090 nan 4.120 nan 0.000 0.258 11 V C -0.000 176.223 176.094 0.216 0.000 1.065 11 V CA -0.293 62.109 62.300 0.170 0.000 0.935 11 V CB -1.374 30.575 31.823 0.209 0.000 1.061 11 V HN 0.583 8.831 8.190 0.096 0.000 0.484 12 T N 4.338 119.001 114.554 0.182 0.000 2.816 12 T HA 0.432 nan 4.350 nan 0.000 0.282 12 T C 0.743 175.533 174.700 0.150 0.000 0.993 12 T CA -0.766 61.436 62.100 0.170 0.000 0.994 12 T CB 1.811 70.740 68.868 0.102 0.000 1.025 12 T HN -0.367 7.960 8.240 0.146 0.000 0.529 13 L N 1.006 122.175 121.223 -0.089 0.000 2.012 13 L HA -0.308 nan 4.340 nan 0.000 0.210 13 L C 1.156 177.945 176.870 -0.135 0.000 1.073 13 L CA 4.184 58.713 54.840 -0.518 0.000 0.748 13 L CB -0.134 41.438 42.059 -0.813 0.000 0.891 13 L HN -0.015 8.202 8.230 -0.022 0.000 0.431 14 T N -0.088 114.426 114.554 -0.066 0.000 2.665 14 T HA -0.478 nan 4.350 nan 0.000 0.268 14 T C 2.036 176.758 174.700 0.035 0.000 1.035 14 T CA 5.049 67.137 62.100 -0.019 0.000 1.151 14 T CB -0.838 68.025 68.868 -0.008 0.000 0.862 14 T HN 0.065 8.266 8.240 -0.065 0.000 0.438 15 R N 1.149 121.694 120.500 0.075 0.000 2.096 15 R HA -0.308 nan 4.340 nan 0.000 0.235 15 R C 1.814 178.188 176.300 0.123 0.000 1.127 15 R CA 3.248 59.401 56.100 0.087 0.000 0.968 15 R CB -0.179 30.185 30.300 0.106 0.000 0.861 15 R HN -0.692 7.624 8.270 0.077 0.000 0.440 16 F N -0.060 119.917 119.950 0.045 0.000 2.084 16 F HA -0.310 nan 4.527 nan 0.000 0.296 16 F C 1.749 177.572 175.800 0.039 0.000 1.111 16 F CA 3.859 61.910 58.000 0.086 0.000 1.224 16 F CB 0.336 39.464 39.000 0.212 0.000 0.991 16 F HN -0.297 8.085 8.300 0.311 0.104 0.471 17 V N -0.567 119.431 119.914 0.139 0.000 2.427 17 V HA -0.520 nan 4.120 nan 0.000 0.248 17 V C 1.657 177.725 176.094 -0.044 0.000 1.051 17 V CA 4.242 66.564 62.300 0.037 0.000 1.048 17 V CB -0.765 31.073 31.823 0.024 0.000 0.666 17 V HN 0.295 8.403 8.190 0.163 0.180 0.456 18 M N 0.034 119.615 119.600 -0.032 0.000 2.077 18 M HA -0.502 nan 4.480 nan 0.000 0.261 18 M C 1.498 177.765 176.300 -0.055 0.000 1.070 18 M CA 4.380 59.661 55.300 -0.031 0.000 1.125 18 M CB 0.061 32.653 32.600 -0.012 0.000 1.339 18 M HN 0.278 8.542 8.290 -0.007 0.021 0.409 19 E N -2.897 117.255 120.200 -0.081 0.000 2.273 19 E HA -0.354 nan 4.350 nan 0.000 0.198 19 E C 1.707 178.225 176.600 -0.137 0.000 1.002 19 E CA 2.593 58.931 56.400 -0.105 0.000 0.828 19 E CB -0.510 29.114 29.700 -0.127 0.000 0.747 19 E HN -0.586 7.733 8.360 -0.069 0.000 0.491 20 Q N -3.532 116.162 119.800 -0.177 0.000 2.259 20 Q HA 0.044 nan 4.340 nan 0.000 0.201 20 Q C 2.270 178.231 176.000 -0.065 0.000 0.938 20 Q CA 1.287 56.999 55.803 -0.151 0.000 0.872 20 Q CB 0.478 29.088 28.738 -0.215 0.000 0.971 20 Q HN -0.738 7.265 8.270 -0.192 0.151 0.494 21 G N -1.131 107.644 108.800 -0.040 0.000 2.559 21 G HA2 -0.289 nan 3.960 nan 0.000 0.216 21 G HA3 -0.289 nan 3.960 nan 0.000 0.216 21 G C 0.713 175.612 174.900 -0.001 0.000 1.126 21 G CA 1.152 46.251 45.100 -0.002 0.000 0.778 21 G HN -0.213 8.045 8.290 -0.053 0.000 0.543 22 R N -0.684 119.805 120.500 -0.017 0.000 2.148 22 R HA -0.236 nan 4.340 nan 0.000 0.223 22 R C 1.101 177.394 176.300 -0.012 0.000 1.088 22 R CA 2.453 58.544 56.100 -0.014 0.000 0.985 22 R CB -0.068 30.218 30.300 -0.022 0.000 0.880 22 R HN -0.668 7.534 8.270 -0.033 0.047 0.451 23 K N -3.496 116.893 120.400 -0.018 0.000 2.314 23 K HA -0.013 nan 4.320 nan 0.000 0.198 23 K C 1.070 177.670 176.600 0.001 0.000 1.045 23 K CA 1.360 57.639 56.287 -0.013 0.000 0.988 23 K CB 0.255 32.741 32.500 -0.023 0.000 0.783 23 K HN -0.544 7.534 8.250 -0.029 0.155 0.484 24 A N -1.574 121.251 122.820 0.008 0.000 2.167 24 A HA 0.001 nan 4.320 nan 0.000 0.214 24 A C -0.076 177.521 177.584 0.021 0.000 1.151 24 A CA 0.764 52.815 52.037 0.023 0.000 0.735 24 A CB 0.109 19.133 19.000 0.040 0.000 0.802 24 A HN -0.537 7.470 8.150 0.002 0.144 0.467 25 R N -3.965 116.543 120.500 0.014 0.000 3.267 25 R HA -0.267 nan 4.340 nan 0.000 0.254 25 R C -0.593 175.716 176.300 0.016 0.000 0.993 25 R CA -0.021 56.085 56.100 0.011 0.000 0.670 25 R CB -1.775 28.530 30.300 0.009 0.000 1.125 25 R HN -0.123 7.975 8.270 0.009 0.177 0.434 26 G N -1.776 107.037 108.800 0.022 0.000 2.990 26 G HA2 0.203 nan 3.960 nan 0.000 0.208 26 G HA3 0.203 nan 3.960 nan 0.000 0.208 26 G C -0.479 174.436 174.900 0.026 0.000 1.334 26 G CA 0.016 45.135 45.100 0.031 0.000 1.024 26 G HN -0.522 7.781 8.290 0.021 0.000 0.574 27 T N -4.242 110.334 114.554 0.036 0.000 3.001 27 T HA 0.202 nan 4.350 nan 0.000 0.251 27 T C 1.555 176.281 174.700 0.043 0.000 1.040 27 T CA -0.302 61.816 62.100 0.030 0.000 0.985 27 T CB -0.039 68.840 68.868 0.018 0.000 1.011 27 T HN 0.327 8.598 8.240 0.052 0.000 0.509 28 G N 2.139 110.976 108.800 0.062 0.000 2.194 28 G HA2 -0.355 nan 3.960 nan 0.000 0.236 28 G HA3 -0.355 nan 3.960 nan 0.000 0.236 28 G C 0.631 175.586 174.900 0.092 0.000 0.987 28 G CA 0.079 45.215 45.100 0.061 0.000 0.635 28 G HN -0.092 8.241 8.290 0.072 0.000 0.520 29 E N 0.650 120.940 120.200 0.150 0.000 2.110 29 E HA -0.418 nan 4.350 nan 0.000 0.193 29 E C 1.237 177.953 176.600 0.193 0.000 0.988 29 E CA 2.385 58.912 56.400 0.211 0.000 0.804 29 E CB -0.080 29.796 29.700 0.294 0.000 0.745 29 E HN -0.345 8.050 8.360 0.147 0.053 0.458 30 M N -1.456 118.241 119.600 0.162 0.000 2.099 30 M HA -0.256 nan 4.480 nan 0.000 0.262 30 M C 1.330 177.588 176.300 -0.071 0.000 1.067 30 M CA 3.723 58.969 55.300 -0.089 0.000 1.124 30 M CB -0.675 31.853 32.600 -0.120 0.000 1.353 30 M HN 0.059 8.495 8.290 0.244 0.000 0.410 31 T N 0.865 115.406 114.554 -0.021 0.000 2.788 31 T HA -0.337 nan 4.350 nan 0.000 0.268 31 T C 2.672 177.348 174.700 -0.040 0.000 1.044 31 T CA 4.143 66.222 62.100 -0.034 0.000 1.139 31 T CB -1.053 67.808 68.868 -0.010 0.000 0.867 31 T HN -0.014 8.236 8.240 0.015 0.000 0.454 32 Q N 1.055 120.850 119.800 -0.009 0.000 2.172 32 Q HA -0.263 nan 4.340 nan 0.000 0.200 32 Q C 2.252 178.223 176.000 -0.048 0.000 0.964 32 Q CA 2.944 58.744 55.803 -0.004 0.000 0.855 32 Q CB -0.345 28.424 28.738 0.051 0.000 0.918 32 Q HN -0.427 7.838 8.270 0.018 0.016 0.444 33 L N 0.742 121.925 121.223 -0.066 0.000 2.023 33 L HA -0.244 nan 4.340 nan 0.000 0.205 33 L C 1.304 178.056 176.870 -0.196 0.000 1.073 33 L CA 3.310 58.079 54.840 -0.119 0.000 0.745 33 L CB 0.044 42.023 42.059 -0.132 0.000 0.900 33 L HN -0.396 7.654 8.230 -0.048 0.152 0.435 34 L N -2.755 118.343 121.223 -0.207 0.000 2.201 34 L HA -0.468 nan 4.340 nan 0.000 0.212 34 L C 2.108 178.824 176.870 -0.257 0.000 1.105 34 L CA 3.023 57.698 54.840 -0.274 0.000 0.775 34 L CB -0.759 41.158 42.059 -0.237 0.000 0.913 34 L HN 0.342 8.471 8.230 -0.169 0.000 0.440 35 N N -0.734 117.861 118.700 -0.174 0.000 2.084 35 N HA -0.302 nan 4.740 nan 0.000 0.190 35 N C 2.388 177.820 175.510 -0.130 0.000 1.030 35 N CA 3.633 56.605 53.050 -0.131 0.000 0.849 35 N CB 0.016 38.455 38.487 -0.080 0.000 1.012 35 N HN -0.381 7.810 8.380 -0.144 0.102 0.423 36 S N 0.690 116.307 115.700 -0.140 0.000 2.355 36 S HA -0.288 nan 4.470 nan 0.000 0.222 36 S C 2.014 176.503 174.600 -0.185 0.000 1.031 36 S CA 3.510 61.625 58.200 -0.143 0.000 0.993 36 S CB -0.045 63.065 63.200 -0.150 0.000 0.859 36 S HN -0.506 7.721 8.310 -0.138 0.000 0.453 37 L N 2.155 123.220 121.223 -0.262 0.000 2.012 37 L HA -0.302 nan 4.340 nan 0.000 0.210 37 L C 1.516 178.216 176.870 -0.284 0.000 1.073 37 L CA 3.336 57.966 54.840 -0.351 0.000 0.748 37 L CB -0.182 41.559 42.059 -0.529 0.000 0.891 37 L HN -0.016 8.054 8.230 -0.266 0.000 0.431 38 C N -3.131 116.008 119.300 -0.268 0.000 2.419 38 C HA -0.315 nan 4.460 nan 0.000 0.283 38 C C 2.002 177.003 174.990 0.020 0.000 1.373 38 C CA 4.021 62.938 59.018 -0.167 0.000 1.781 38 C CB -2.366 25.260 27.740 -0.190 0.000 1.886 38 C HN -0.013 8.044 8.230 -0.289 0.000 0.520 39 T N 1.674 116.208 114.554 -0.034 0.000 2.857 39 T HA -0.186 nan 4.350 nan 0.000 0.266 39 T C 1.459 176.148 174.700 -0.017 0.000 1.048 39 T CA 4.945 67.039 62.100 -0.010 0.000 1.139 39 T CB -0.412 68.431 68.868 -0.041 0.000 0.874 39 T HN -0.040 8.008 8.240 -0.086 0.141 0.455 40 A N 1.494 124.278 122.820 -0.061 0.000 1.873 40 A HA -0.121 nan 4.320 nan 0.000 0.215 40 A C 1.719 179.305 177.584 0.002 0.000 1.186 40 A CA 3.042 55.041 52.037 -0.064 0.000 0.616 40 A CB -0.961 17.958 19.000 -0.135 0.000 0.823 40 A HN -0.594 7.396 8.150 -0.101 0.099 0.442 41 V N -0.555 119.388 119.914 0.049 0.000 2.233 41 V HA -0.572 nan 4.120 nan 0.000 0.247 41 V C 2.088 178.332 176.094 0.251 0.000 1.050 41 V CA 4.859 67.287 62.300 0.213 0.000 1.010 41 V CB -0.867 31.067 31.823 0.185 0.000 0.637 41 V HN 0.062 8.170 8.190 -0.015 0.073 0.444 42 K N -1.687 118.850 120.400 0.228 0.000 2.074 42 K HA -0.445 nan 4.320 nan 0.000 0.209 42 K C 2.161 178.778 176.600 0.029 0.000 1.048 42 K CA 3.623 59.977 56.287 0.112 0.000 0.926 42 K CB -0.378 32.158 32.500 0.061 0.000 0.713 42 K HN -0.152 8.255 8.250 0.262 0.000 0.444 43 A N -1.075 121.749 122.820 0.007 0.000 1.930 43 A HA -0.174 nan 4.320 nan 0.000 0.217 43 A C 2.350 179.887 177.584 -0.078 0.000 1.175 43 A CA 2.817 54.833 52.037 -0.034 0.000 0.627 43 A CB -0.750 18.229 19.000 -0.034 0.000 0.815 43 A HN -0.557 7.607 8.150 0.024 0.000 0.443 44 I N -1.993 118.512 120.570 -0.110 0.000 2.353 44 I HA -0.520 nan 4.170 nan 0.000 0.248 44 I C 1.738 177.612 176.117 -0.405 0.000 1.119 44 I CA 3.648 64.795 61.300 -0.255 0.000 1.417 44 I CB -0.214 37.611 38.000 -0.292 0.000 1.078 44 I HN -0.074 8.106 8.210 -0.051 0.000 0.421 45 S N -0.408 115.104 115.700 -0.314 0.000 2.356 45 S HA -0.343 nan 4.470 nan 0.000 0.223 45 S C 2.082 176.613 174.600 -0.116 0.000 1.032 45 S CA 4.266 62.346 58.200 -0.201 0.000 1.005 45 S CB -0.179 63.074 63.200 0.089 0.000 0.867 45 S HN -0.171 8.059 8.310 -0.134 0.000 0.449 46 T N 3.872 118.377 114.554 -0.082 0.000 2.788 46 T HA -0.312 nan 4.350 nan 0.000 0.268 46 T C 1.627 176.284 174.700 -0.071 0.000 1.044 46 T CA 4.581 66.645 62.100 -0.060 0.000 1.139 46 T CB -0.580 68.259 68.868 -0.048 0.000 0.867 46 T HN -0.476 7.721 8.240 -0.072 0.000 0.454 47 A N 0.610 123.371 122.820 -0.099 0.000 1.930 47 A HA -0.070 nan 4.320 nan 0.000 0.217 47 A C 2.075 179.601 177.584 -0.097 0.000 1.175 47 A CA 2.860 54.842 52.037 -0.092 0.000 0.627 47 A CB -0.720 18.218 19.000 -0.103 0.000 0.815 47 A HN -0.395 7.587 8.150 -0.119 0.097 0.443 48 V N -1.808 118.022 119.914 -0.140 0.000 2.871 48 V HA -0.244 nan 4.120 nan 0.000 0.256 48 V C 2.807 178.869 176.094 -0.053 0.000 1.082 48 V CA 3.047 65.283 62.300 -0.106 0.000 1.105 48 V CB -0.846 30.886 31.823 -0.152 0.000 0.713 48 V HN -0.193 7.771 8.190 -0.193 0.111 0.473 49 R N 0.144 120.616 120.500 -0.047 0.000 2.148 49 R HA -0.156 nan 4.340 nan 0.000 0.223 49 R C 1.262 177.549 176.300 -0.022 0.000 1.088 49 R CA 2.473 58.559 56.100 -0.023 0.000 0.985 49 R CB 0.274 30.562 30.300 -0.019 0.000 0.880 49 R HN 0.114 8.221 8.270 -0.066 0.124 0.451 50 K N -3.851 116.532 120.400 -0.029 0.000 2.758 50 K HA 0.182 nan 4.320 nan 0.000 0.208 50 K C -1.285 175.301 176.600 -0.023 0.000 1.091 50 K CA -1.092 55.181 56.287 -0.023 0.000 1.059 50 K CB 0.039 32.526 32.500 -0.022 0.000 0.801 50 K HN -0.627 7.600 8.250 -0.038 0.000 0.470 51 A N 0.631 123.435 122.820 -0.026 0.000 2.415 51 A HA 0.119 nan 4.320 nan 0.000 0.309 51 A C -0.267 177.308 177.584 -0.014 0.000 1.356 51 A CA 0.506 52.529 52.037 -0.023 0.000 0.998 51 A CB -1.324 17.659 19.000 -0.029 0.000 1.145 51 A HN -0.395 7.566 8.150 -0.028 0.172 0.545 52 G N 4.233 113.026 108.800 -0.012 0.000 3.768 52 G HA2 -0.193 nan 3.960 nan 0.000 0.214 52 G HA3 -0.193 nan 3.960 nan 0.000 0.214 52 G C -0.666 174.229 174.900 -0.007 0.000 1.058 52 G CA 0.201 45.297 45.100 -0.007 0.000 0.890 52 G HN 0.084 8.365 8.290 -0.014 0.000 0.393 53 I N 4.249 124.814 120.570 -0.009 0.000 2.406 53 I HA -0.094 nan 4.170 nan 0.000 0.293 53 I C -0.829 175.282 176.117 -0.010 0.000 1.101 53 I CA 0.984 62.279 61.300 -0.009 0.000 1.334 53 I CB -0.862 37.132 38.000 -0.010 0.000 1.421 53 I HN -0.372 7.832 8.210 -0.011 0.000 0.513 54 A N 5.758 128.573 122.820 -0.008 0.000 2.604 54 A HA 0.493 nan 4.320 nan 0.000 0.295 54 A C -1.319 176.261 177.584 -0.006 0.000 1.067 54 A CA 0.188 52.220 52.037 -0.008 0.000 0.683 54 A CB 1.239 20.234 19.000 -0.008 0.000 1.281 54 A HN 0.513 8.658 8.150 -0.007 0.000 0.407 73 L N 2.040 123.260 121.223 -0.005 0.000 2.109 73 L HA -0.115 nan 4.340 nan 0.000 0.207 73 L C 0.230 177.097 176.870 -0.005 0.000 1.086 73 L CA 2.407 57.239 54.840 -0.012 0.000 0.760 73 L CB 0.274 42.322 42.059 -0.019 0.000 0.910 73 L HN 0.449 8.677 8.230 -0.002 0.000 0.437 74 D N -2.255 118.150 120.400 0.008 0.000 2.348 74 D HA -0.216 nan 4.640 nan 0.000 0.216 74 D C 1.716 178.031 176.300 0.025 0.000 0.970 74 D CA 2.025 56.038 54.000 0.022 0.000 0.889 74 D CB -1.041 39.777 40.800 0.030 0.000 0.912 74 D HN 0.059 8.434 8.370 0.008 0.000 0.524 75 V N 0.757 120.680 119.914 0.014 0.000 2.535 75 V HA -0.181 nan 4.120 nan 0.000 0.246 75 V C 1.782 177.885 176.094 0.014 0.000 1.045 75 V CA 2.516 64.825 62.300 0.015 0.000 1.058 75 V CB -0.532 31.295 31.823 0.007 0.000 0.689 75 V HN -0.403 7.753 8.190 0.008 0.039 0.461 76 L N -0.167 121.058 121.223 0.003 0.000 1.989 76 L HA -0.529 nan 4.340 nan 0.000 0.211 76 L C 1.649 178.517 176.870 -0.003 0.000 1.071 76 L CA 3.554 58.391 54.840 -0.005 0.000 0.749 76 L CB -0.164 41.885 42.059 -0.017 0.000 0.890 76 L HN -0.787 7.443 8.230 -0.000 0.000 0.431 77 S N -1.677 114.023 115.700 0.001 0.000 2.368 77 S HA -0.491 nan 4.470 nan 0.000 0.226 77 S C 2.406 177.031 174.600 0.042 0.000 1.044 77 S CA 3.967 62.172 58.200 0.010 0.000 1.062 77 S CB -0.876 62.341 63.200 0.028 0.000 0.931 77 S HN -0.197 8.111 8.310 -0.002 0.000 0.440 78 N N 1.013 119.761 118.700 0.080 0.000 2.084 78 N HA -0.223 nan 4.740 nan 0.000 0.190 78 N C 1.748 177.321 175.510 0.105 0.000 1.030 78 N CA 2.939 56.080 53.050 0.152 0.000 0.849 78 N CB -0.065 38.491 38.487 0.116 0.000 1.012 78 N HN -0.657 7.759 8.380 0.061 0.000 0.423 79 D N -0.344 120.084 120.400 0.047 0.000 2.264 79 D HA -0.174 nan 4.640 nan 0.000 0.208 79 D C 2.577 178.872 176.300 -0.009 0.000 0.966 79 D CA 2.892 56.906 54.000 0.022 0.000 0.864 79 D CB -0.242 40.563 40.800 0.009 0.000 0.933 79 D HN -0.368 7.946 8.370 0.037 0.078 0.499 80 L N 0.425 121.634 121.223 -0.023 0.000 2.068 80 L HA -0.139 nan 4.340 nan 0.000 0.204 80 L C 1.356 178.164 176.870 -0.103 0.000 1.076 80 L CA 3.041 57.848 54.840 -0.055 0.000 0.753 80 L CB -0.149 41.879 42.059 -0.051 0.000 0.910 80 L HN -0.178 7.905 8.230 -0.009 0.141 0.439 81 V N 0.319 120.145 119.914 -0.146 0.000 2.358 81 V HA -0.478 nan 4.120 nan 0.000 0.246 81 V C 2.260 178.182 176.094 -0.287 0.000 1.047 81 V CA 4.752 66.855 62.300 -0.328 0.000 1.035 81 V CB -0.719 30.707 31.823 -0.661 0.000 0.658 81 V HN -0.499 7.636 8.190 -0.092 0.000 0.452 82 I N -1.425 119.084 120.570 -0.103 0.000 2.226 82 I HA -0.665 nan 4.170 nan 0.000 0.245 82 I C 1.618 177.702 176.117 -0.056 0.000 1.100 82 I CA 4.519 65.815 61.300 -0.007 0.000 1.374 82 I CB -0.490 37.565 38.000 0.090 0.000 1.057 82 I HN -0.053 8.143 8.210 -0.023 0.000 0.413 83 N N 0.016 118.677 118.700 -0.064 0.000 2.058 83 N HA -0.281 nan 4.740 nan 0.000 0.191 83 N C 2.232 177.673 175.510 -0.115 0.000 1.037 83 N CA 3.960 56.964 53.050 -0.078 0.000 0.848 83 N CB 0.478 38.926 38.487 -0.065 0.000 1.021 83 N HN -0.755 7.593 8.380 -0.053 0.000 0.422 84 V N -3.649 116.186 119.914 -0.131 0.000 2.594 84 V HA -0.223 nan 4.120 nan 0.000 0.253 84 V C 1.231 177.222 176.094 -0.172 0.000 1.069 84 V CA 3.187 65.398 62.300 -0.149 0.000 1.082 84 V CB -1.065 30.667 31.823 -0.151 0.000 0.680 84 V HN -0.145 7.968 8.190 -0.128 0.000 0.469 85 L N -2.385 118.732 121.223 -0.177 0.000 2.131 85 L HA -0.194 nan 4.340 nan 0.000 0.206 85 L C 2.833 179.622 176.870 -0.135 0.000 1.087 85 L CA 2.454 57.199 54.840 -0.159 0.000 0.767 85 L CB -0.412 41.548 42.059 -0.164 0.000 0.917 85 L HN -0.388 7.713 8.230 -0.180 0.021 0.441 86 K N 0.482 120.804 120.400 -0.131 0.000 2.057 86 K HA -0.293 nan 4.320 nan 0.000 0.206 86 K C 2.523 178.946 176.600 -0.295 0.000 1.050 86 K CA 3.477 59.677 56.287 -0.146 0.000 0.935 86 K CB -0.157 32.282 32.500 -0.102 0.000 0.715 86 K HN -0.084 8.012 8.250 -0.118 0.084 0.439 87 S N -2.522 112.976 115.700 -0.337 0.000 2.595 87 S HA -0.129 nan 4.470 nan 0.000 0.235 87 S C 0.344 174.524 174.600 -0.700 0.000 0.974 87 S CA 2.269 60.145 58.200 -0.539 0.000 0.942 87 S CB -0.636 62.381 63.200 -0.306 0.000 0.766 87 S HN -0.333 7.834 8.310 -0.238 0.000 0.536 88 S N -0.006 115.435 115.700 -0.431 0.000 2.558 88 S HA -0.070 nan 4.470 nan 0.000 0.217 88 S C 0.038 174.603 174.600 -0.059 0.000 0.975 88 S CA 0.476 58.548 58.200 -0.213 0.000 0.912 88 S CB 0.521 63.660 63.200 -0.102 0.000 0.776 88 S HN -0.782 7.256 8.310 -0.325 0.077 0.526 89 F N -2.429 117.525 119.950 0.006 0.000 3.090 89 F HA -0.403 nan 4.527 nan 0.000 0.282 89 F C -1.148 174.669 175.800 0.028 0.000 0.923 89 F CA 0.454 58.462 58.000 0.013 0.000 0.977 89 F CB -2.918 36.086 39.000 0.007 0.000 0.954 89 F HN -0.458 7.461 8.300 -0.547 0.053 0.695 90 A N -5.293 117.615 122.820 0.147 0.000 2.600 90 A HA 0.292 nan 4.320 nan 0.000 0.252 90 A C -1.555 176.138 177.584 0.180 0.000 1.200 90 A CA -0.175 51.967 52.037 0.175 0.000 0.981 90 A CB 2.390 21.505 19.000 0.191 0.000 1.207 90 A HN -0.484 7.693 8.150 0.070 0.014 0.577 91 T N -5.388 109.233 114.554 0.112 0.000 2.888 91 T HA 0.731 nan 4.350 nan 0.000 0.288 91 T C -0.298 174.449 174.700 0.078 0.000 1.063 91 T CA -2.001 60.167 62.100 0.113 0.000 1.010 91 T CB 3.132 72.052 68.868 0.087 0.000 1.214 91 T HN -0.426 7.861 8.240 0.078 0.000 0.533 92 C N -3.580 115.767 119.300 0.078 0.000 4.160 92 C HA 0.531 nan 4.460 nan 0.000 0.545 92 C C -1.182 173.843 174.990 0.058 0.000 1.470 92 C CA 0.241 59.293 59.018 0.057 0.000 2.412 92 C CB 1.929 29.693 27.740 0.041 0.000 3.601 92 C HN 0.131 8.421 8.230 0.100 0.000 0.589 93 V N 1.653 121.613 119.914 0.076 0.000 2.623 93 V HA 0.630 nan 4.120 nan 0.000 0.304 93 V C -2.590 173.567 176.094 0.105 0.000 1.054 93 V CA -0.180 62.164 62.300 0.074 0.000 0.882 93 V CB 2.661 34.521 31.823 0.062 0.000 1.002 93 V HN -0.688 7.559 8.190 0.095 0.000 0.424 94 L N 5.845 127.130 121.223 0.103 0.000 2.356 94 L HA 0.764 nan 4.340 nan 0.000 0.277 94 L C -1.495 175.416 176.870 0.069 0.000 0.996 94 L CA -1.040 53.895 54.840 0.158 0.000 0.822 94 L CB 2.505 44.692 42.059 0.213 0.000 1.256 94 L HN 0.692 8.865 8.230 0.077 0.103 0.413 95 V N 5.755 125.675 119.914 0.011 0.000 2.384 95 V HA 0.431 nan 4.120 nan 0.000 0.287 95 V C -1.191 174.591 176.094 -0.519 0.000 1.020 95 V CA -0.681 61.535 62.300 -0.139 0.000 0.850 95 V CB 1.986 33.799 31.823 -0.015 0.000 0.987 95 V HN 0.548 8.796 8.190 0.096 0.000 0.436 96 T N 7.795 121.987 114.554 -0.602 0.000 2.912 96 T HA 0.449 nan 4.350 nan 0.000 0.288 96 T C 0.004 174.274 174.700 -0.716 0.000 1.030 96 T CA -1.098 60.426 62.100 -0.960 0.000 1.020 96 T CB 1.985 70.448 68.868 -0.674 0.000 1.056 96 T HN 0.260 8.298 8.240 -0.337 0.000 0.480 97 E N 3.487 123.189 120.200 -0.830 0.000 2.077 97 E HA -0.265 nan 4.350 nan 0.000 0.193 97 E C 0.380 176.866 176.600 -0.191 0.000 0.989 97 E CA 2.856 58.950 56.400 -0.512 0.000 0.800 97 E CB 0.155 29.663 29.700 -0.320 0.000 0.746 97 E HN 0.372 8.197 8.360 -0.892 0.000 0.452 98 E N -4.215 115.871 120.200 -0.189 0.000 2.358 98 E HA -0.056 nan 4.350 nan 0.000 0.195 98 E C -0.600 175.954 176.600 -0.078 0.000 1.010 98 E CA 0.811 57.150 56.400 -0.101 0.000 0.856 98 E CB -0.087 29.576 29.700 -0.062 0.000 0.795 98 E HN 0.138 8.337 8.360 -0.257 0.007 0.504 99 D N 0.186 120.543 120.400 -0.071 0.000 2.256 99 D HA 0.177 nan 4.640 nan 0.000 0.240 99 D C -0.248 176.093 176.300 0.069 0.000 1.062 99 D CA -0.474 53.517 54.000 -0.016 0.000 0.832 99 D CB 2.035 42.820 40.800 -0.025 0.000 1.135 99 D HN -0.964 7.222 8.370 -0.119 0.112 0.484 100 K N 4.846 125.272 120.400 0.043 0.000 2.059 100 K HA -0.412 nan 4.320 nan 0.000 0.212 100 K C -0.431 176.297 176.600 0.213 0.000 1.050 100 K CA 2.988 59.328 56.287 0.088 0.000 0.927 100 K CB 0.327 32.844 32.500 0.028 0.000 0.714 100 K HN 0.495 8.750 8.250 0.007 0.000 0.447 101 N N -3.028 115.739 118.700 0.112 0.000 2.518 101 N HA 0.136 nan 4.740 nan 0.000 0.284 101 N C -1.336 174.196 175.510 0.037 0.000 1.230 101 N CA -1.022 52.071 53.050 0.073 0.000 0.941 101 N CB 2.685 41.197 38.487 0.043 0.000 1.219 101 N HN -0.626 7.797 8.380 0.072 0.000 0.560 102 A N -0.895 121.932 122.820 0.011 0.000 2.351 102 A HA 0.123 nan 4.320 nan 0.000 0.257 102 A C -0.323 177.270 177.584 0.016 0.000 1.087 102 A CA -0.197 51.841 52.037 0.001 0.000 0.798 102 A CB 0.948 19.949 19.000 0.002 0.000 1.033 102 A HN -0.033 8.344 8.150 0.012 -0.220 0.488 103 I N 1.856 122.440 120.570 0.023 0.000 2.321 103 I HA 0.112 nan 4.170 nan 0.000 0.291 103 I C -1.361 174.779 176.117 0.038 0.000 0.998 103 I CA -0.567 60.753 61.300 0.033 0.000 1.227 103 I CB 1.467 39.496 38.000 0.048 0.000 1.368 103 I HN 0.437 8.662 8.210 0.024 0.000 0.466 104 I N 7.443 128.032 120.570 0.030 0.000 2.331 104 I HA 0.177 nan 4.170 nan 0.000 0.292 104 I C -0.491 175.644 176.117 0.029 0.000 0.998 104 I CA -2.215 59.103 61.300 0.030 0.000 1.267 104 I CB -0.348 37.666 38.000 0.023 0.000 1.386 104 I HN 0.090 8.316 8.210 0.026 0.000 0.476 105 V N 8.367 128.301 119.914 0.033 0.000 2.572 105 V HA -0.058 nan 4.120 nan 0.000 0.291 105 V C 0.092 176.203 176.094 0.030 0.000 1.039 105 V CA 0.073 62.389 62.300 0.028 0.000 1.055 105 V CB 0.130 31.971 31.823 0.031 0.000 0.969 105 V HN 0.193 8.292 8.190 0.038 0.114 0.482 106 E N 6.161 126.377 120.200 0.027 0.000 2.437 106 E HA -0.093 nan 4.350 nan 0.000 0.263 106 E C -0.893 175.734 176.600 0.045 0.000 1.030 106 E CA -0.073 56.345 56.400 0.032 0.000 0.934 106 E CB -0.644 29.074 29.700 0.030 0.000 0.943 106 E HN 0.205 8.577 8.360 0.020 0.000 0.444 107 P HA -0.215 nan 4.420 nan 0.000 0.218 107 P C 1.070 178.407 177.300 0.061 0.000 1.149 107 P CA 2.464 65.590 63.100 0.043 0.000 0.817 107 P CB -0.032 31.685 31.700 0.029 0.000 0.785 108 E N -1.859 118.385 120.200 0.072 0.000 2.204 108 E HA -0.181 nan 4.350 nan 0.000 0.194 108 E C 0.989 177.710 176.600 0.202 0.000 0.989 108 E CA 2.393 58.852 56.400 0.099 0.000 0.824 108 E CB -1.308 28.446 29.700 0.089 0.000 0.756 108 E HN 0.704 9.072 8.360 0.061 0.029 0.477 109 K N -1.754 118.772 120.400 0.210 0.000 2.437 109 K HA 0.146 nan 4.320 nan 0.000 0.205 109 K C -1.195 175.524 176.600 0.197 0.000 1.026 109 K CA -1.000 55.460 56.287 0.289 0.000 1.153 109 K CB 0.666 33.198 32.500 0.052 0.000 0.863 109 K HN -0.606 7.596 8.250 0.130 0.127 0.502 110 R N -1.315 119.274 120.500 0.149 0.000 2.490 110 R HA 0.020 nan 4.340 nan 0.000 0.278 110 R C -0.115 176.245 176.300 0.100 0.000 1.069 110 R CA 0.374 56.533 56.100 0.098 0.000 1.080 110 R CB 1.228 31.563 30.300 0.059 0.000 1.030 110 R HN -0.809 7.376 8.270 0.136 0.167 0.491 111 G N 0.609 109.452 108.800 0.072 0.000 2.766 111 G HA2 0.528 nan 3.960 nan 0.000 0.288 111 G HA3 0.528 nan 3.960 nan 0.000 0.288 111 G C -1.816 173.073 174.900 -0.018 0.000 1.408 111 G CA -0.440 44.687 45.100 0.043 0.000 0.852 111 G HN 0.082 8.304 8.290 0.065 0.107 0.487 112 K N -3.591 116.725 120.400 -0.140 0.000 2.432 112 K HA -0.060 nan 4.320 nan 0.000 0.196 112 K C 0.351 176.798 176.600 -0.254 0.000 1.038 112 K CA 1.529 57.661 56.287 -0.259 0.000 0.986 112 K CB 0.506 32.745 32.500 -0.435 0.000 0.782 112 K HN -0.033 8.400 8.250 -0.164 -0.281 0.485 113 Y N -1.556 118.773 120.300 0.048 0.000 2.310 113 Y HA 0.191 nan 4.550 nan 0.000 0.326 113 Y C -1.174 174.771 175.900 0.075 0.000 1.151 113 Y CA -0.110 58.026 58.100 0.061 0.000 1.195 113 Y CB 1.027 39.515 38.460 0.046 0.000 1.210 113 Y HN -0.459 7.862 8.280 0.069 0.000 0.483 114 V N 2.044 122.134 119.914 0.293 0.000 2.472 114 V HA 0.532 nan 4.120 nan 0.000 0.290 114 V C -1.307 174.935 176.094 0.245 0.000 1.037 114 V CA -0.649 61.792 62.300 0.235 0.000 0.908 114 V CB 0.831 32.790 31.823 0.228 0.000 0.985 114 V HN 0.468 8.742 8.190 0.329 0.113 0.454 115 V N 4.854 124.898 119.914 0.217 0.000 2.577 115 V HA 0.637 nan 4.120 nan 0.000 0.303 115 V C -1.365 174.901 176.094 0.287 0.000 1.042 115 V CA -1.404 61.030 62.300 0.223 0.000 0.872 115 V CB 2.702 34.633 31.823 0.181 0.000 0.998 115 V HN 0.457 8.768 8.190 0.201 0.000 0.423 116 C N 6.124 125.591 119.300 0.279 0.000 2.379 116 C HA 1.079 nan 4.460 nan 0.000 0.323 116 C C -1.418 173.777 174.990 0.343 0.000 1.262 116 C CA -2.300 56.867 59.018 0.249 0.000 1.581 116 C CB 0.713 28.617 27.740 0.274 0.000 2.221 116 C HN 0.882 9.249 8.230 0.229 0.000 0.497 117 F N -0.258 119.731 119.950 0.064 0.000 2.662 117 F HA 0.698 nan 4.527 nan 0.000 0.312 117 F C -3.045 172.711 175.800 -0.073 0.000 1.113 117 F CA -2.357 55.690 58.000 0.079 0.000 0.951 117 F CB 2.638 41.691 39.000 0.088 0.000 1.344 117 F HN 0.885 8.960 8.300 -0.374 0.000 0.462 118 D N 0.174 120.711 120.400 0.228 0.000 2.462 118 D HA 0.548 nan 4.640 nan 0.000 0.245 118 D C -1.219 175.248 176.300 0.278 0.000 1.122 118 D CA -3.618 50.443 54.000 0.100 0.000 0.864 118 D CB 2.587 43.488 40.800 0.168 0.000 1.098 118 D HN 0.221 8.821 8.370 0.384 0.000 0.541 119 P HA -0.037 nan 4.420 nan 0.000 0.222 119 P C -1.726 175.704 177.300 0.218 0.000 1.153 119 P CA 1.257 64.547 63.100 0.317 0.000 0.798 119 P CB 0.715 32.607 31.700 0.321 0.000 0.796 120 L N -3.300 118.026 121.223 0.172 0.000 2.490 120 L HA 0.205 nan 4.340 nan 0.000 0.261 120 L C -2.680 174.265 176.870 0.126 0.000 1.232 120 L CA -0.165 54.771 54.840 0.160 0.000 0.892 120 L CB 1.602 43.721 42.059 0.100 0.000 1.085 120 L HN -0.896 7.422 8.230 0.147 0.000 0.491 121 D N 5.617 126.096 120.400 0.131 0.000 2.390 121 D HA 0.073 nan 4.640 nan 0.000 0.249 121 D C 0.375 176.713 176.300 0.065 0.000 1.144 121 D CA 0.611 54.664 54.000 0.088 0.000 0.880 121 D CB 1.523 42.365 40.800 0.069 0.000 1.182 121 D HN 0.450 8.916 8.370 0.161 0.000 0.451 122 G N 4.117 112.947 108.800 0.051 0.000 2.212 122 G HA2 -0.381 nan 3.960 nan 0.000 0.255 122 G HA3 -0.381 nan 3.960 nan 0.000 0.255 122 G C 0.390 175.320 174.900 0.049 0.000 1.062 122 G CA 0.827 45.952 45.100 0.041 0.000 0.815 122 G HN 0.506 8.828 8.290 0.054 0.000 0.497 123 S N -1.246 114.485 115.700 0.053 0.000 2.607 123 S HA -0.150 nan 4.470 nan 0.000 0.224 123 S C 1.445 176.068 174.600 0.038 0.000 0.969 123 S CA 1.573 59.801 58.200 0.047 0.000 0.927 123 S CB -0.525 62.702 63.200 0.045 0.000 0.772 123 S HN -0.295 8.048 8.310 0.054 0.000 0.533 124 S N 2.559 118.284 115.700 0.041 0.000 2.428 124 S HA -0.199 nan 4.470 nan 0.000 0.230 124 S C 1.139 175.761 174.600 0.037 0.000 1.014 124 S CA 1.605 59.828 58.200 0.039 0.000 0.957 124 S CB -0.381 62.848 63.200 0.048 0.000 0.784 124 S HN 0.001 8.277 8.310 0.045 0.061 0.499 125 N N 1.639 120.362 118.700 0.038 0.000 2.421 125 N HA 0.069 nan 4.740 nan 0.000 0.201 125 N C -0.218 175.310 175.510 0.030 0.000 1.198 125 N CA 0.351 53.421 53.050 0.033 0.000 0.838 125 N CB 0.152 38.657 38.487 0.031 0.000 1.011 125 N HN -0.706 7.672 8.380 0.041 0.027 0.463 126 I N -1.689 118.898 120.570 0.028 0.000 2.761 126 I HA -0.288 nan 4.170 nan 0.000 0.261 126 I C 0.872 177.000 176.117 0.018 0.000 1.198 126 I CA 2.416 63.730 61.300 0.024 0.000 1.482 126 I CB -0.267 37.743 38.000 0.017 0.000 1.100 126 I HN -0.770 7.384 8.210 0.028 0.073 0.445 127 D N 0.444 120.855 120.400 0.018 0.000 2.271 127 D HA -0.073 nan 4.640 nan 0.000 0.206 127 D C 0.626 176.935 176.300 0.015 0.000 0.967 127 D CA 2.686 56.695 54.000 0.015 0.000 0.867 127 D CB 0.140 40.949 40.800 0.015 0.000 0.960 127 D HN 0.228 8.553 8.370 0.021 0.057 0.509 128 C N -2.003 117.308 119.300 0.018 0.000 2.613 128 C HA 0.156 nan 4.460 nan 0.000 0.273 128 C C 0.476 175.475 174.990 0.016 0.000 1.304 128 C CA -1.234 57.795 59.018 0.018 0.000 1.702 128 C CB -1.091 26.662 27.740 0.022 0.000 1.792 128 C HN -0.134 8.109 8.230 0.021 0.000 0.588 129 L N -1.470 119.763 121.223 0.017 0.000 3.781 129 L HA -0.373 nan 4.340 nan 0.000 0.426 129 L C -0.270 176.613 176.870 0.020 0.000 1.197 129 L CA 0.543 55.394 54.840 0.018 0.000 0.907 129 L CB -2.179 39.888 42.059 0.014 0.000 1.812 129 L HN -0.653 7.380 8.230 0.017 0.207 0.956 130 V N -1.941 117.986 119.914 0.021 0.000 2.850 130 V HA 0.253 nan 4.120 nan 0.000 0.315 130 V C -0.272 175.838 176.094 0.026 0.000 1.064 130 V CA -1.687 60.624 62.300 0.018 0.000 0.979 130 V CB 2.890 34.718 31.823 0.008 0.000 1.039 130 V HN -0.644 7.531 8.190 0.022 0.029 0.452 131 S N 5.423 121.135 115.700 0.019 0.000 2.702 131 S HA -0.111 nan 4.470 nan 0.000 0.314 131 S C -0.866 173.751 174.600 0.027 0.000 1.244 131 S CA 1.450 59.664 58.200 0.024 0.000 1.058 131 S CB 0.010 63.205 63.200 -0.009 0.000 0.783 131 S HN 0.222 8.537 8.310 0.010 0.000 0.503 132 I N -2.378 118.242 120.570 0.083 0.000 3.294 132 I HA 0.830 nan 4.170 nan 0.000 0.311 132 I C -1.416 174.767 176.117 0.110 0.000 1.111 132 I CA -2.368 58.998 61.300 0.110 0.000 0.976 132 I CB 3.500 41.604 38.000 0.174 0.000 1.260 132 I HN -0.306 7.982 8.210 0.130 0.000 0.474 133 G N -2.430 106.446 108.800 0.126 0.000 2.495 133 G HA2 0.310 nan 3.960 nan 0.000 0.294 133 G HA3 0.310 nan 3.960 nan 0.000 0.294 133 G C -2.934 172.062 174.900 0.160 0.000 1.397 133 G CA 0.198 45.289 45.100 -0.015 0.000 0.790 133 G HN -0.499 7.880 8.290 0.148 0.000 0.486 134 T N 2.186 116.830 114.554 0.150 0.000 2.779 134 T HA 0.686 nan 4.350 nan 0.000 0.280 134 T C -0.713 174.150 174.700 0.271 0.000 0.987 134 T CA -0.117 62.137 62.100 0.257 0.000 0.966 134 T CB 0.744 69.787 68.868 0.291 0.000 0.933 134 T HN -0.013 8.226 8.240 -0.001 0.000 0.442 135 I N 6.692 127.417 120.570 0.258 0.000 2.377 135 I HA 0.867 nan 4.170 nan 0.000 0.293 135 I C -1.783 174.508 176.117 0.289 0.000 0.987 135 I CA -1.142 60.278 61.300 0.200 0.000 1.185 135 I CB 1.622 39.695 38.000 0.121 0.000 1.341 135 I HN 0.112 8.474 8.210 0.252 0.000 0.455 136 F N 2.769 122.797 119.950 0.129 0.000 2.613 136 F HA 0.932 nan 4.527 nan 0.000 0.310 136 F C -2.176 173.637 175.800 0.022 0.000 1.085 136 F CA -2.642 55.423 58.000 0.108 0.000 0.945 136 F CB 3.005 42.033 39.000 0.047 0.000 1.298 136 F HN 0.532 8.575 8.300 -0.429 0.000 0.455 137 G N -0.442 108.419 108.800 0.102 0.000 2.707 137 G HA2 0.688 nan 3.960 nan 0.000 0.299 137 G HA3 0.688 nan 3.960 nan 0.000 0.299 137 G C -2.889 171.955 174.900 -0.094 0.000 1.442 137 G CA -0.668 44.355 45.100 -0.127 0.000 1.009 137 G HN 0.763 9.205 8.290 0.253 0.000 0.515 138 I N 4.696 125.161 120.570 -0.174 0.000 2.362 138 I HA 0.630 nan 4.170 nan 0.000 0.289 138 I C -1.565 174.457 176.117 -0.159 0.000 0.994 138 I CA -0.860 60.382 61.300 -0.097 0.000 1.158 138 I CB 1.594 39.543 38.000 -0.085 0.000 1.315 138 I HN 0.635 8.697 8.210 -0.248 0.000 0.451 139 Y N 5.599 125.942 120.300 0.073 0.000 2.545 139 Y HA 0.380 nan 4.550 nan 0.000 0.324 139 Y C -1.184 174.838 175.900 0.204 0.000 1.220 139 Y CA -1.965 56.189 58.100 0.090 0.000 1.290 139 Y CB 2.781 41.276 38.460 0.058 0.000 1.355 139 Y HN 0.649 8.980 8.280 0.223 0.083 0.516 140 R N 0.011 120.729 120.500 0.364 0.000 2.393 140 R HA 0.374 nan 4.340 nan 0.000 0.310 140 R C -1.435 174.926 176.300 0.102 0.000 0.968 140 R CA -1.345 54.885 56.100 0.218 0.000 0.867 140 R CB 2.072 32.470 30.300 0.164 0.000 1.124 140 R HN 0.402 8.887 8.270 0.358 0.000 0.450 141 K N 6.527 126.948 120.400 0.035 0.000 2.383 141 K HA -0.095 nan 4.320 nan 0.000 0.286 141 K C -0.810 175.780 176.600 -0.017 0.000 1.051 141 K CA 0.666 56.955 56.287 0.002 0.000 0.974 141 K CB 0.029 32.526 32.500 -0.005 0.000 0.968 141 K HN 0.300 8.556 8.250 0.010 0.000 0.475 142 N N 5.152 123.842 118.700 -0.016 0.000 2.294 142 N HA 0.031 nan 4.740 nan 0.000 0.186 142 N C 0.303 175.802 175.510 -0.018 0.000 1.107 142 N CA 0.232 53.273 53.050 -0.015 0.000 0.884 142 N CB 0.530 39.013 38.487 -0.007 0.000 1.030 142 N HN 0.570 8.937 8.380 -0.021 0.000 0.482 143 S N 1.256 116.944 115.700 -0.020 0.000 2.593 143 S HA 0.132 nan 4.470 nan 0.000 0.269 143 S C 0.900 175.490 174.600 -0.017 0.000 1.334 143 S CA 0.320 58.510 58.200 -0.018 0.000 1.015 143 S CB 0.916 64.105 63.200 -0.019 0.000 0.912 143 S HN -0.282 8.014 8.310 -0.023 0.000 0.541 144 T N -5.250 109.296 114.554 -0.014 0.000 3.067 144 T HA 0.036 nan 4.350 nan 0.000 0.257 144 T C -0.073 174.621 174.700 -0.011 0.000 1.105 144 T CA 0.410 62.502 62.100 -0.013 0.000 1.104 144 T CB 0.236 69.097 68.868 -0.011 0.000 0.925 144 T HN 0.185 8.417 8.240 -0.013 0.000 0.498 145 D N 3.287 123.680 120.400 -0.010 0.000 2.369 145 D HA -0.022 nan 4.640 nan 0.000 0.241 145 D C -0.281 176.015 176.300 -0.006 0.000 1.271 145 D CA -0.992 53.003 54.000 -0.008 0.000 0.942 145 D CB 0.705 41.499 40.800 -0.009 0.000 1.129 145 D HN -0.462 7.848 8.370 -0.012 0.053 0.476 146 E N -0.457 119.741 120.200 -0.003 0.000 2.360 146 E HA 0.050 nan 4.350 nan 0.000 0.269 146 E C -1.273 175.328 176.600 0.000 0.000 1.022 146 E CA -1.713 54.687 56.400 -0.000 0.000 0.887 146 E CB 0.466 30.167 29.700 0.002 0.000 0.990 146 E HN 0.014 8.372 8.360 -0.003 0.000 0.426 147 P HA -0.119 nan 4.420 nan 0.000 0.265 147 P C -1.494 175.810 177.300 0.006 0.000 1.187 147 P CA 0.504 63.608 63.100 0.007 0.000 0.766 147 P CB 0.521 32.230 31.700 0.015 0.000 0.820 148 S N 1.844 117.546 115.700 0.004 0.000 2.643 148 S HA 0.223 nan 4.470 nan 0.000 0.270 148 S C 0.823 175.421 174.600 -0.003 0.000 1.166 148 S CA -1.457 56.743 58.200 0.001 0.000 0.815 148 S CB 2.570 65.767 63.200 -0.004 0.000 1.139 148 S HN -0.147 8.407 8.310 0.003 -0.242 0.472 149 E N 2.858 123.054 120.200 -0.006 0.000 2.267 149 E HA -0.326 nan 4.350 nan 0.000 0.197 149 E C 1.017 177.599 176.600 -0.029 0.000 0.998 149 E CA 3.324 59.716 56.400 -0.014 0.000 0.830 149 E CB -0.649 29.041 29.700 -0.017 0.000 0.751 149 E HN 0.442 8.800 8.360 -0.003 0.000 0.491 150 K N -2.147 118.235 120.400 -0.030 0.000 2.148 150 K HA -0.229 nan 4.320 nan 0.000 0.204 150 K C 2.164 178.726 176.600 -0.065 0.000 1.050 150 K CA 2.793 59.053 56.287 -0.044 0.000 0.942 150 K CB -0.628 31.852 32.500 -0.033 0.000 0.724 150 K HN -0.179 8.017 8.250 -0.021 0.041 0.446 151 D N -0.357 120.012 120.400 -0.052 0.000 2.221 151 D HA -0.193 nan 4.640 nan 0.000 0.204 151 D C 0.457 176.686 176.300 -0.119 0.000 0.982 151 D CA 2.530 56.491 54.000 -0.066 0.000 0.857 151 D CB -0.572 40.214 40.800 -0.023 0.000 0.934 151 D HN -0.389 7.962 8.370 -0.033 0.000 0.475 152 A N -3.614 119.155 122.820 -0.086 0.000 2.123 152 A HA 0.006 nan 4.320 nan 0.000 0.214 152 A C 0.662 178.146 177.584 -0.167 0.000 1.152 152 A CA 1.170 53.158 52.037 -0.082 0.000 0.728 152 A CB 0.611 19.621 19.000 0.017 0.000 0.814 152 A HN -0.699 7.283 8.150 -0.050 0.138 0.464 153 L N -0.813 120.318 121.223 -0.154 0.000 2.583 153 L HA -0.016 nan 4.340 nan 0.000 0.239 153 L C -0.878 175.875 176.870 -0.195 0.000 1.347 153 L CA -0.611 54.147 54.840 -0.136 0.000 1.246 153 L CB -1.982 40.028 42.059 -0.082 0.000 1.496 153 L HN -0.457 7.568 8.230 -0.124 0.131 0.413 154 Q N 1.119 120.699 119.800 -0.367 0.000 2.241 154 Q HA 0.308 nan 4.340 nan 0.000 0.262 154 Q C -2.497 173.408 176.000 -0.159 0.000 1.014 154 Q CA -3.535 52.044 55.803 -0.374 0.000 0.885 154 Q CB 0.994 29.289 28.738 -0.739 0.000 1.311 154 Q HN -0.613 7.281 8.270 -0.500 0.076 0.461 155 P HA -0.067 nan 4.420 nan 0.000 0.267 155 P C 0.163 177.608 177.300 0.243 0.000 1.200 155 P CA -0.075 63.076 63.100 0.084 0.000 0.772 155 P CB 0.584 32.323 31.700 0.065 0.000 0.855 156 G N 1.393 110.324 108.800 0.219 0.000 2.509 156 G HA2 -0.278 nan 3.960 nan 0.000 0.218 156 G HA3 -0.278 nan 3.960 nan 0.000 0.218 156 G C 1.269 176.285 174.900 0.194 0.000 1.124 156 G CA 1.465 46.689 45.100 0.206 0.000 0.776 156 G HN 0.638 9.017 8.290 0.149 0.000 0.547 157 R N 0.665 121.277 120.500 0.186 0.000 2.237 157 R HA -0.154 nan 4.340 nan 0.000 0.219 157 R C 0.727 177.149 176.300 0.204 0.000 1.080 157 R CA 1.456 57.669 56.100 0.189 0.000 0.995 157 R CB -0.248 30.127 30.300 0.125 0.000 0.875 157 R HN -0.251 8.068 8.270 0.158 0.045 0.462 158 N N -2.961 115.873 118.700 0.223 0.000 2.398 158 N HA -0.019 nan 4.740 nan 0.000 0.188 158 N C 0.004 175.666 175.510 0.254 0.000 1.122 158 N CA 0.098 53.291 53.050 0.238 0.000 0.866 158 N CB 0.331 38.948 38.487 0.217 0.000 0.970 158 N HN -0.552 7.808 8.380 0.252 0.171 0.462 159 L N 0.416 121.648 121.223 0.015 0.000 2.490 159 L HA -0.189 nan 4.340 nan 0.000 0.274 159 L C 0.638 177.334 176.870 -0.290 0.000 1.201 159 L CA 0.935 55.530 54.840 -0.410 0.000 0.869 159 L CB 0.465 41.978 42.059 -0.910 0.000 1.123 159 L HN -0.741 7.347 8.230 0.036 0.164 0.484 160 V N -3.995 115.815 119.914 -0.174 0.000 2.878 160 V HA 0.206 nan 4.120 nan 0.000 0.250 160 V C -0.593 175.453 176.094 -0.080 0.000 1.075 160 V CA 0.260 62.538 62.300 -0.037 0.000 1.096 160 V CB 0.096 31.962 31.823 0.073 0.000 0.724 160 V HN 0.197 8.291 8.190 -0.160 0.000 0.467 161 A N -2.607 120.066 122.820 -0.244 0.000 2.605 161 A HA 0.552 nan 4.320 nan 0.000 0.294 161 A C -2.973 174.442 177.584 -0.281 0.000 1.062 161 A CA 0.043 51.989 52.037 -0.151 0.000 0.682 161 A CB 2.915 21.886 19.000 -0.049 0.000 1.278 161 A HN -0.789 7.160 8.150 -0.336 0.000 0.410 162 A N -1.033 121.678 122.820 -0.183 0.000 2.597 162 A HA 0.910 nan 4.320 nan 0.000 0.292 162 A C -2.420 174.923 177.584 -0.403 0.000 1.057 162 A CA -0.189 51.649 52.037 -0.333 0.000 0.674 162 A CB 2.979 21.784 19.000 -0.326 0.000 1.278 162 A HN 0.576 8.713 8.150 -0.021 0.000 0.416 163 G N -2.088 106.185 108.800 -0.878 0.000 2.348 163 G HA2 0.690 nan 3.960 nan 0.000 0.296 163 G HA3 0.690 nan 3.960 nan 0.000 0.296 163 G C -3.329 171.138 174.900 -0.720 0.000 1.258 163 G CA 1.094 45.771 45.100 -0.706 0.000 0.868 163 G HN 0.373 7.972 8.290 -1.150 0.000 0.488 164 Y N -5.521 114.559 120.300 -0.366 0.000 2.581 164 Y HA 0.826 nan 4.550 nan 0.000 0.337 164 Y C -2.928 172.969 175.900 -0.004 0.000 1.108 164 Y CA -2.316 55.702 58.100 -0.136 0.000 1.033 164 Y CB 2.504 40.886 38.460 -0.130 0.000 1.318 164 Y HN 0.045 7.908 8.280 -0.696 0.000 0.459 165 A N -0.826 122.080 122.820 0.143 0.000 2.325 165 A HA 0.828 nan 4.320 nan 0.000 0.333 165 A C -2.678 174.756 177.584 -0.251 0.000 1.155 165 A CA -2.150 49.846 52.037 -0.069 0.000 0.814 165 A CB 2.137 21.079 19.000 -0.097 0.000 1.206 165 A HN 0.665 8.937 8.150 0.202 0.000 0.482 166 L N 1.850 122.879 121.223 -0.322 0.000 2.343 166 L HA 0.521 nan 4.340 nan 0.000 0.278 166 L C -2.161 174.463 176.870 -0.409 0.000 0.996 166 L CA -1.486 53.160 54.840 -0.324 0.000 0.831 166 L CB 2.940 44.894 42.059 -0.175 0.000 1.232 166 L HN 0.431 8.420 8.230 -0.259 0.086 0.413 167 Y N 6.805 127.130 120.300 0.042 0.000 2.880 167 Y HA 0.370 nan 4.550 nan 0.000 0.329 167 Y C -0.662 175.245 175.900 0.011 0.000 1.156 167 Y CA -1.756 56.362 58.100 0.029 0.000 1.348 167 Y CB -1.482 36.996 38.460 0.031 0.000 1.280 167 Y HN 0.797 8.802 8.280 -0.458 0.000 0.516 168 G N 1.872 110.715 108.800 0.071 0.000 3.175 168 G HA2 0.311 nan 3.960 nan 0.000 0.153 168 G HA3 0.311 nan 3.960 nan 0.000 0.153 168 G C -0.762 174.165 174.900 0.045 0.000 1.216 168 G CA -1.262 43.865 45.100 0.046 0.000 0.943 168 G HN -0.580 7.696 8.290 0.035 0.035 0.611 169 S N 0.224 115.940 115.700 0.027 0.000 2.440 169 S HA -0.217 nan 4.470 nan 0.000 0.238 169 S C 0.472 175.084 174.600 0.020 0.000 1.010 169 S CA 1.815 60.028 58.200 0.022 0.000 0.972 169 S CB -0.109 63.100 63.200 0.016 0.000 0.774 169 S HN 0.288 8.611 8.310 0.021 0.000 0.501 170 A N 0.047 122.879 122.820 0.019 0.000 2.527 170 A HA 0.212 nan 4.320 nan 0.000 0.293 170 A C -1.711 175.885 177.584 0.020 0.000 1.117 170 A CA -0.491 51.555 52.037 0.014 0.000 0.723 170 A CB 1.995 21.000 19.000 0.007 0.000 1.313 170 A HN -0.715 7.420 8.150 0.016 0.025 0.411 171 T N 1.725 116.295 114.554 0.026 0.000 2.749 171 T HA 0.490 nan 4.350 nan 0.000 0.287 171 T C -1.835 172.900 174.700 0.058 0.000 0.970 171 T CA 0.278 62.409 62.100 0.052 0.000 0.980 171 T CB 0.377 69.315 68.868 0.117 0.000 0.924 171 T HN 0.524 8.768 8.240 0.007 0.000 0.456 172 M N 7.275 126.885 119.600 0.017 0.000 2.321 172 M HA 0.778 nan 4.480 nan 0.000 0.315 172 M C -2.571 173.739 176.300 0.017 0.000 1.052 172 M CA -1.474 53.839 55.300 0.021 0.000 0.936 172 M CB 3.645 36.168 32.600 -0.129 0.000 1.639 172 M HN 0.353 8.608 8.290 -0.059 0.000 0.433 173 L N 7.312 128.593 121.223 0.096 0.000 2.298 173 L HA 0.689 nan 4.340 nan 0.000 0.284 173 L C -2.523 174.301 176.870 -0.076 0.000 1.013 173 L CA -1.136 53.675 54.840 -0.048 0.000 0.824 173 L CB 2.496 44.427 42.059 -0.212 0.000 1.221 173 L HN 0.764 9.137 8.230 0.237 0.000 0.418 174 V N 8.094 127.796 119.914 -0.353 0.000 2.398 174 V HA 0.673 nan 4.120 nan 0.000 0.286 174 V C -2.039 173.884 176.094 -0.285 0.000 1.026 174 V CA -1.136 60.940 62.300 -0.373 0.000 0.868 174 V CB 1.428 32.824 31.823 -0.712 0.000 0.982 174 V HN 0.611 8.459 8.190 -0.569 0.000 0.443 175 L N 8.391 129.568 121.223 -0.077 0.000 2.381 175 L HA 0.862 nan 4.340 nan 0.000 0.274 175 L C -2.811 174.082 176.870 0.038 0.000 0.988 175 L CA -1.222 53.629 54.840 0.017 0.000 0.824 175 L CB 4.560 46.714 42.059 0.158 0.000 1.263 175 L HN 0.751 8.951 8.230 -0.051 0.000 0.410 176 A N 5.638 128.495 122.820 0.062 0.000 2.331 176 A HA 0.978 nan 4.320 nan 0.000 0.320 176 A C -2.231 175.506 177.584 0.256 0.000 1.138 176 A CA -1.441 50.674 52.037 0.131 0.000 0.790 176 A CB 2.582 21.675 19.000 0.156 0.000 1.206 176 A HN 0.936 9.105 8.150 0.031 0.000 0.470 177 M N 1.778 121.513 119.600 0.226 0.000 2.948 177 M HA 0.541 nan 4.480 nan 0.000 0.278 177 M C 0.837 177.249 176.300 0.186 0.000 1.293 177 M CA -0.860 54.587 55.300 0.245 0.000 0.777 177 M CB 4.082 36.789 32.600 0.178 0.000 1.713 177 M HN 0.381 8.761 8.290 0.149 0.000 0.444 178 V N 1.051 121.064 119.914 0.164 0.000 2.594 178 V HA -0.372 nan 4.120 nan 0.000 0.253 178 V C 0.767 176.898 176.094 0.061 0.000 1.069 178 V CA 3.159 65.525 62.300 0.109 0.000 1.082 178 V CB -0.084 31.802 31.823 0.104 0.000 0.680 178 V HN 0.891 9.178 8.190 0.161 0.000 0.469 179 N N -5.163 113.581 118.700 0.073 0.000 2.422 179 N HA -0.036 nan 4.740 nan 0.000 0.181 179 N C 0.200 175.744 175.510 0.057 0.000 1.080 179 N CA 0.339 53.426 53.050 0.060 0.000 0.893 179 N CB 0.330 38.859 38.487 0.069 0.000 0.973 179 N HN 0.041 8.451 8.380 0.095 0.027 0.456 180 G N -1.573 107.260 108.800 0.055 0.000 2.345 180 G HA2 -0.109 nan 3.960 nan 0.000 0.285 180 G HA3 -0.109 nan 3.960 nan 0.000 0.285 180 G C -3.162 171.750 174.900 0.021 0.000 1.297 180 G CA -0.403 44.712 45.100 0.026 0.000 0.875 180 G HN -0.671 7.660 8.290 0.069 0.000 0.506 181 V N 0.723 120.631 119.914 -0.010 0.000 2.384 181 V HA 0.553 nan 4.120 nan 0.000 0.287 181 V C -1.283 174.769 176.094 -0.070 0.000 1.020 181 V CA -1.493 60.789 62.300 -0.031 0.000 0.850 181 V CB 1.296 33.092 31.823 -0.044 0.000 0.987 181 V HN 0.331 8.510 8.190 -0.018 0.000 0.436 182 N N 6.906 125.536 118.700 -0.116 0.000 2.238 182 N HA 0.654 nan 4.740 nan 0.000 0.302 182 N C -2.127 173.156 175.510 -0.379 0.000 1.072 182 N CA -0.746 52.119 53.050 -0.308 0.000 0.792 182 N CB 4.734 42.908 38.487 -0.523 0.000 1.425 182 N HN 0.516 8.860 8.380 -0.060 0.000 0.478 183 C N 1.290 120.315 119.300 -0.459 0.000 2.322 183 C HA 0.851 nan 4.460 nan 0.000 0.324 183 C C -1.390 173.285 174.990 -0.524 0.000 1.284 183 C CA -0.618 58.201 59.018 -0.332 0.000 1.606 183 C CB 0.504 28.165 27.740 -0.132 0.000 2.251 183 C HN 0.565 8.529 8.230 -0.443 0.000 0.502 184 F N 2.987 122.894 119.950 -0.072 0.000 2.482 184 F HA 0.757 nan 4.527 nan 0.000 0.331 184 F C -1.871 174.001 175.800 0.120 0.000 1.115 184 F CA -1.752 56.253 58.000 0.008 0.000 0.955 184 F CB 3.125 42.147 39.000 0.036 0.000 1.136 184 F HN 0.943 9.304 8.300 0.102 0.000 0.452 185 M N 2.229 121.970 119.600 0.234 0.000 2.404 185 M HA 0.677 nan 4.480 nan 0.000 0.338 185 M C -1.674 174.639 176.300 0.022 0.000 1.150 185 M CA -1.675 53.709 55.300 0.140 0.000 1.016 185 M CB 3.608 36.236 32.600 0.047 0.000 1.672 185 M HN 0.805 9.190 8.290 0.159 0.000 0.448 186 L N 6.068 127.195 121.223 -0.162 0.000 2.385 186 L HA 0.034 nan 4.340 nan 0.000 0.281 186 L C -1.597 175.138 176.870 -0.225 0.000 1.106 186 L CA 0.160 54.719 54.840 -0.468 0.000 0.856 186 L CB 0.173 41.899 42.059 -0.554 0.000 1.186 186 L HN 0.440 8.634 8.230 -0.059 0.000 0.453 187 D N 8.727 129.008 120.400 -0.197 0.000 2.352 187 D HA 0.227 nan 4.640 nan 0.000 0.245 187 D C -0.808 175.415 176.300 -0.128 0.000 1.224 187 D CA -2.805 51.127 54.000 -0.113 0.000 0.879 187 D CB 1.750 42.508 40.800 -0.070 0.000 1.057 187 D HN -0.282 7.947 8.370 -0.235 0.000 0.491 188 P HA -0.017 nan 4.420 nan 0.000 0.229 188 P C -0.390 176.872 177.300 -0.064 0.000 1.160 188 P CA 0.860 63.907 63.100 -0.089 0.000 0.777 188 P CB 0.068 31.729 31.700 -0.065 0.000 0.814 189 A N -0.860 121.929 122.820 -0.052 0.000 1.898 189 A HA -0.119 nan 4.320 nan 0.000 0.216 189 A C 1.265 178.826 177.584 -0.038 0.000 1.181 189 A CA 2.037 54.052 52.037 -0.038 0.000 0.620 189 A CB 0.136 19.119 19.000 -0.028 0.000 0.819 189 A HN -0.187 8.046 8.150 -0.053 -0.115 0.442 190 I N -8.281 112.262 120.570 -0.045 0.000 3.968 190 I HA 0.263 nan 4.170 nan 0.000 0.328 190 I C 0.902 176.990 176.117 -0.050 0.000 1.290 190 I CA -0.883 60.395 61.300 -0.038 0.000 1.163 190 I CB 0.856 38.841 38.000 -0.025 0.000 1.024 190 I HN -0.807 7.570 8.210 -0.053 -0.200 0.413 191 G N 0.875 109.625 108.800 -0.082 0.000 2.295 191 G HA2 -0.420 nan 3.960 nan 0.000 0.287 191 G HA3 -0.420 nan 3.960 nan 0.000 0.287 191 G C -1.478 173.363 174.900 -0.099 0.000 1.055 191 G CA 0.768 45.808 45.100 -0.100 0.000 0.922 191 G HN -0.229 8.004 8.290 -0.094 0.000 0.503 192 E N -1.588 118.531 120.200 -0.134 0.000 2.292 192 E HA 0.355 nan 4.350 nan 0.000 0.272 192 E C -1.502 175.021 176.600 -0.130 0.000 0.881 192 E CA -2.194 54.172 56.400 -0.057 0.000 0.754 192 E CB 4.150 33.855 29.700 0.009 0.000 1.201 192 E HN -0.827 7.439 8.360 -0.158 0.000 0.425 193 F N 1.993 121.942 119.950 -0.001 0.000 2.438 193 F HA 0.220 nan 4.527 nan 0.000 0.356 193 F C -0.347 175.521 175.800 0.114 0.000 1.099 193 F CA 0.456 58.479 58.000 0.038 0.000 1.185 193 F CB 0.444 39.428 39.000 -0.028 0.000 1.115 193 F HN 0.439 8.979 8.300 0.400 0.000 0.526 194 I N 2.857 123.596 120.570 0.282 0.000 2.460 194 I HA 0.500 nan 4.170 nan 0.000 0.298 194 I C -1.470 174.800 176.117 0.254 0.000 0.989 194 I CA -2.696 58.743 61.300 0.233 0.000 1.173 194 I CB 1.760 39.819 38.000 0.098 0.000 1.338 194 I HN 0.767 8.994 8.210 0.232 0.121 0.456 195 L N 8.006 129.329 121.223 0.167 0.000 2.385 195 L HA 0.067 nan 4.340 nan 0.000 0.281 195 L C -0.826 175.927 176.870 -0.194 0.000 1.106 195 L CA 0.623 55.302 54.840 -0.268 0.000 0.856 195 L CB -0.225 41.654 42.059 -0.301 0.000 1.186 195 L HN -0.010 8.352 8.230 0.220 0.000 0.453 196 V N 1.892 121.668 119.914 -0.231 0.000 3.379 196 V HA 0.347 nan 4.120 nan 0.000 0.249 196 V C 0.032 176.038 176.094 -0.147 0.000 1.184 196 V CA -0.493 61.728 62.300 -0.131 0.000 1.106 196 V CB 0.485 32.267 31.823 -0.069 0.000 0.826 196 V HN 0.240 8.234 8.190 -0.328 0.000 0.465 197 D N 1.338 121.605 120.400 -0.222 0.000 2.788 197 D HA 0.256 nan 4.640 nan 0.000 0.247 197 D C -1.783 174.382 176.300 -0.226 0.000 1.236 197 D CA 0.011 53.906 54.000 -0.175 0.000 0.898 197 D CB 3.225 43.955 40.800 -0.118 0.000 1.401 197 D HN -0.466 7.712 8.370 -0.320 0.000 0.549 198 R N 3.489 123.896 120.500 -0.155 0.000 2.312 198 R HA 0.236 nan 4.340 nan 0.000 0.311 198 R C -0.695 175.561 176.300 -0.073 0.000 1.004 198 R CA -0.419 55.607 56.100 -0.123 0.000 0.902 198 R CB 0.863 31.132 30.300 -0.052 0.000 1.073 198 R HN 0.317 8.519 8.270 -0.114 0.000 0.457 199 N N -0.376 118.289 118.700 -0.057 0.000 2.608 199 N HA -0.374 nan 4.740 nan 0.000 0.273 199 N C -0.665 174.818 175.510 -0.045 0.000 1.133 199 N CA 0.842 53.872 53.050 -0.034 0.000 0.726 199 N CB -0.501 37.979 38.487 -0.011 0.000 0.890 199 N HN 0.294 8.634 8.380 -0.066 0.000 0.548 200 V N 0.129 120.008 119.914 -0.058 0.000 2.439 200 V HA -0.130 nan 4.120 nan 0.000 0.271 200 V C -0.151 175.916 176.094 -0.045 0.000 1.040 200 V CA 0.411 62.678 62.300 -0.055 0.000 1.002 200 V CB -0.173 31.614 31.823 -0.061 0.000 1.000 200 V HN -0.057 8.093 8.190 -0.067 0.000 0.477 201 K N 5.647 126.022 120.400 -0.041 0.000 2.159 201 K HA 0.245 nan 4.320 nan 0.000 0.266 201 K C -0.752 175.824 176.600 -0.040 0.000 0.975 201 K CA -2.081 54.184 56.287 -0.037 0.000 0.865 201 K CB 1.278 33.759 32.500 -0.032 0.000 1.087 201 K HN -0.023 8.201 8.250 -0.043 0.000 0.446 202 I N 4.250 124.800 120.570 -0.034 0.000 2.779 202 I HA -0.050 nan 4.170 nan 0.000 0.285 202 I C -1.023 175.072 176.117 -0.036 0.000 1.134 202 I CA -0.185 61.095 61.300 -0.034 0.000 1.398 202 I CB 1.612 39.602 38.000 -0.017 0.000 1.404 202 I HN 0.674 8.752 8.210 -0.030 0.114 0.587 203 K N 5.275 125.645 120.400 -0.050 0.000 2.355 203 K HA -0.082 nan 4.320 nan 0.000 0.270 203 K C 0.551 177.136 176.600 -0.025 0.000 1.003 203 K CA 0.615 56.870 56.287 -0.054 0.000 0.957 203 K CB 0.580 33.022 32.500 -0.096 0.000 0.939 203 K HN 0.242 8.457 8.250 -0.060 0.000 0.482 204 K N 0.999 121.389 120.400 -0.016 0.000 2.057 204 K HA -0.268 nan 4.320 nan 0.000 0.207 204 K C 0.469 177.085 176.600 0.027 0.000 1.049 204 K CA 2.358 58.648 56.287 0.005 0.000 0.931 204 K CB 0.212 32.715 32.500 0.006 0.000 0.714 204 K HN 0.388 8.623 8.250 -0.025 0.000 0.440 205 K N -3.871 116.542 120.400 0.023 0.000 2.502 205 K HA 0.271 nan 4.320 nan 0.000 0.257 205 K C -1.489 175.120 176.600 0.015 0.000 0.938 205 K CA -1.488 54.836 56.287 0.062 0.000 0.819 205 K CB 3.502 36.056 32.500 0.089 0.000 1.333 205 K HN -0.748 7.501 8.250 -0.002 0.000 0.434 206 G N 1.106 109.925 108.800 0.031 0.000 3.175 206 G HA2 0.601 nan 3.960 nan 0.000 0.255 206 G HA3 0.601 nan 3.960 nan 0.000 0.255 206 G C -1.772 172.948 174.900 -0.300 0.000 1.352 206 G CA -1.152 43.894 45.100 -0.089 0.000 1.037 206 G HN 0.259 8.938 8.290 0.124 -0.315 0.556 207 S N -1.919 113.530 115.700 -0.418 0.000 2.632 207 S HA 0.257 nan 4.470 nan 0.000 0.237 207 S C -0.454 173.672 174.600 -0.791 0.000 1.037 207 S CA -0.139 57.580 58.200 -0.802 0.000 1.009 207 S CB 2.008 65.058 63.200 -0.249 0.000 0.974 207 S HN 0.177 8.380 8.310 -0.180 0.000 0.544 208 I N 0.957 121.358 120.570 -0.283 0.000 2.530 208 I HA 0.493 nan 4.170 nan 0.000 0.297 208 I C -2.055 174.219 176.117 0.263 0.000 1.011 208 I CA -0.859 60.447 61.300 0.010 0.000 1.107 208 I CB 3.296 41.321 38.000 0.041 0.000 1.285 208 I HN -0.722 7.390 8.210 -0.165 0.000 0.436 209 Y N 3.763 124.220 120.300 0.262 0.000 2.393 209 Y HA 0.688 nan 4.550 nan 0.000 0.341 209 Y C -2.335 173.698 175.900 0.221 0.000 0.988 209 Y CA -3.073 55.202 58.100 0.293 0.000 1.078 209 Y CB 2.414 41.068 38.460 0.322 0.000 1.203 209 Y HN 0.111 8.459 8.280 0.114 0.000 0.453 210 S N 2.028 117.862 115.700 0.225 0.000 2.605 210 S HA 0.404 nan 4.470 nan 0.000 0.308 210 S C -2.029 172.679 174.600 0.181 0.000 1.113 210 S CA -1.470 56.874 58.200 0.240 0.000 1.049 210 S CB 1.809 65.272 63.200 0.438 0.000 1.001 210 S HN 0.132 8.631 8.310 0.315 0.000 0.480 211 I N 3.486 124.086 120.570 0.051 0.000 2.793 211 I HA 0.061 nan 4.170 nan 0.000 0.295 211 I C -2.730 172.884 176.117 -0.837 0.000 1.610 211 I CA -0.396 60.731 61.300 -0.289 0.000 0.986 211 I CB 4.122 42.016 38.000 -0.177 0.000 1.402 211 I HN -0.018 8.214 8.210 0.037 0.000 0.500 212 N N 5.021 123.103 118.700 -1.029 0.000 2.415 212 N HA 0.022 nan 4.740 nan 0.000 0.250 212 N C 0.587 175.945 175.510 -0.253 0.000 1.127 212 N CA -0.483 52.039 53.050 -0.880 0.000 0.945 212 N CB -0.457 37.693 38.487 -0.563 0.000 1.196 212 N HN 0.449 8.395 8.380 -0.723 0.000 0.499 213 E N 6.410 126.515 120.200 -0.158 0.000 2.516 213 E HA -0.133 nan 4.350 nan 0.000 0.199 213 E C 1.492 178.020 176.600 -0.121 0.000 1.069 213 E CA 1.273 57.690 56.400 0.028 0.000 0.876 213 E CB -0.176 29.570 29.700 0.075 0.000 0.843 213 E HN 0.201 8.422 8.360 -0.231 0.000 0.530 214 G N -0.365 108.274 108.800 -0.268 0.000 2.625 214 G HA2 -0.140 nan 3.960 nan 0.000 0.214 214 G HA3 -0.140 nan 3.960 nan 0.000 0.214 214 G C 0.416 175.071 174.900 -0.408 0.000 1.132 214 G CA 0.970 45.875 45.100 -0.326 0.000 0.782 214 G HN -0.439 7.826 8.290 -0.313 -0.163 0.538 215 Y N -1.003 119.126 120.300 -0.286 0.000 2.532 215 Y HA 0.127 nan 4.550 nan 0.000 0.283 215 Y C 0.211 175.483 175.900 -1.046 0.000 1.181 215 Y CA -2.682 55.123 58.100 -0.492 0.000 1.256 215 Y CB -1.279 36.953 38.460 -0.381 0.000 1.112 215 Y HN -0.750 7.249 8.280 -0.365 0.062 0.521 216 A N 0.281 122.661 122.820 -0.734 0.000 1.986 216 A HA -0.344 nan 4.320 nan 0.000 0.220 216 A C 1.271 178.563 177.584 -0.487 0.000 1.171 216 A CA 3.408 54.995 52.037 -0.749 0.000 0.640 216 A CB -0.743 18.126 19.000 -0.218 0.000 0.811 216 A HN -0.474 7.337 8.150 -0.422 0.086 0.451 217 K N -4.056 116.162 120.400 -0.302 0.000 2.296 217 K HA -0.187 nan 4.320 nan 0.000 0.200 217 K C 1.595 178.101 176.600 -0.156 0.000 1.048 217 K CA 2.357 58.543 56.287 -0.168 0.000 0.966 217 K CB -0.591 31.850 32.500 -0.098 0.000 0.754 217 K HN 0.158 8.247 8.250 -0.269 0.000 0.466 218 E N -2.379 117.676 120.200 -0.242 0.000 2.442 218 E HA -0.037 nan 4.350 nan 0.000 0.195 218 E C -0.083 176.488 176.600 -0.047 0.000 1.030 218 E CA -0.096 56.221 56.400 -0.139 0.000 0.869 218 E CB 0.386 30.006 29.700 -0.133 0.000 0.857 218 E HN -0.518 7.491 8.360 -0.356 0.138 0.505 219 F N -1.354 118.589 119.950 -0.011 0.000 2.444 219 F HA -0.086 nan 4.527 nan 0.000 0.331 219 F C 0.843 176.618 175.800 -0.040 0.000 1.167 219 F CA -0.944 57.036 58.000 -0.033 0.000 1.262 219 F CB 0.477 39.452 39.000 -0.041 0.000 1.196 219 F HN -0.864 7.132 8.300 -0.445 0.037 0.583 220 D N 0.025 120.523 120.400 0.164 0.000 2.358 220 D HA 0.168 nan 4.640 nan 0.000 0.244 220 D C 0.075 176.348 176.300 -0.046 0.000 1.163 220 D CA -1.501 52.523 54.000 0.040 0.000 0.945 220 D CB -0.092 40.721 40.800 0.020 0.000 1.152 220 D HN 0.194 8.667 8.370 0.172 0.000 0.451 221 P HA -0.316 nan 4.420 nan 0.000 0.216 221 P C 0.568 177.558 177.300 -0.518 0.000 1.150 221 P CA 2.483 65.496 63.100 -0.144 0.000 0.843 221 P CB -0.015 31.713 31.700 0.047 0.000 0.787 222 A N -2.939 119.375 122.820 -0.845 0.000 2.014 222 A HA -0.146 nan 4.320 nan 0.000 0.218 222 A C 2.274 179.476 177.584 -0.637 0.000 1.163 222 A CA 2.761 54.173 52.037 -1.042 0.000 0.652 222 A CB -0.615 17.502 19.000 -1.473 0.000 0.808 222 A HN -0.085 7.838 8.150 -0.672 -0.176 0.449 223 I N -1.665 118.619 120.570 -0.477 0.000 2.233 223 I HA -0.364 nan 4.170 nan 0.000 0.243 223 I C 1.808 177.819 176.117 -0.177 0.000 1.093 223 I CA 2.340 63.445 61.300 -0.326 0.000 1.380 223 I CB -0.974 36.773 38.000 -0.422 0.000 1.067 223 I HN -0.625 7.486 8.210 -0.446 -0.168 0.413 224 T N 2.029 116.527 114.554 -0.092 0.000 2.759 224 T HA -0.388 nan 4.350 nan 0.000 0.269 224 T C 2.071 176.753 174.700 -0.030 0.000 1.042 224 T CA 5.215 67.322 62.100 0.011 0.000 1.140 224 T CB -0.676 68.226 68.868 0.056 0.000 0.864 224 T HN -0.416 7.765 8.240 -0.097 0.000 0.455 225 E N 1.556 121.721 120.200 -0.058 0.000 2.047 225 E HA -0.327 nan 4.350 nan 0.000 0.191 225 E C 1.498 178.072 176.600 -0.044 0.000 0.987 225 E CA 3.014 59.400 56.400 -0.023 0.000 0.799 225 E CB -0.012 29.727 29.700 0.066 0.000 0.752 225 E HN -0.478 7.810 8.360 -0.120 0.000 0.449 226 Y N 0.001 120.191 120.300 -0.184 0.000 2.224 226 Y HA -0.370 nan 4.550 nan 0.000 0.289 226 Y C 2.019 177.778 175.900 -0.235 0.000 1.146 226 Y CA 3.310 61.293 58.100 -0.194 0.000 1.182 226 Y CB 0.120 38.458 38.460 -0.203 0.000 0.983 226 Y HN -0.686 7.527 8.280 -0.003 0.065 0.524 227 I N -2.267 118.189 120.570 -0.190 0.000 2.226 227 I HA -0.655 nan 4.170 nan 0.000 0.245 227 I C 1.796 177.730 176.117 -0.305 0.000 1.100 227 I CA 3.482 64.591 61.300 -0.319 0.000 1.374 227 I CB -0.430 37.504 38.000 -0.110 0.000 1.057 227 I HN 0.045 8.215 8.210 -0.067 0.000 0.413 228 Q N -0.468 119.238 119.800 -0.156 0.000 2.096 228 Q HA -0.334 nan 4.340 nan 0.000 0.204 228 Q C 2.175 178.144 176.000 -0.053 0.000 0.982 228 Q CA 3.226 58.990 55.803 -0.064 0.000 0.850 228 Q CB -0.324 28.367 28.738 -0.078 0.000 0.901 228 Q HN -0.371 7.824 8.270 -0.125 0.000 0.422 229 R N -5.339 115.043 120.500 -0.197 0.000 2.297 229 R HA -0.002 nan 4.340 nan 0.000 0.197 229 R C 1.364 177.453 176.300 -0.352 0.000 0.943 229 R CA 1.442 57.414 56.100 -0.213 0.000 1.038 229 R CB -0.332 29.829 30.300 -0.232 0.000 0.957 229 R HN -0.645 7.471 8.270 -0.257 0.000 0.484 230 K N -1.101 118.986 120.400 -0.522 0.000 2.262 230 K HA 0.026 nan 4.320 nan 0.000 0.200 230 K C 1.018 177.433 176.600 -0.308 0.000 1.049 230 K CA 1.617 57.537 56.287 -0.612 0.000 0.979 230 K CB 0.230 32.156 32.500 -0.957 0.000 0.773 230 K HN -0.443 7.321 8.250 -0.544 0.160 0.474 231 K N -1.769 118.496 120.400 -0.225 0.000 2.128 231 K HA -0.104 nan 4.320 nan 0.000 0.202 231 K C 0.939 177.346 176.600 -0.322 0.000 1.050 231 K CA 2.601 58.782 56.287 -0.175 0.000 0.966 231 K CB 0.899 33.372 32.500 -0.044 0.000 0.759 231 K HN -0.739 7.371 8.250 -0.233 0.000 0.454 232 F N -1.143 118.737 119.950 -0.118 0.000 2.453 232 F HA 0.270 nan 4.527 nan 0.000 0.358 232 F C -2.435 173.302 175.800 -0.104 0.000 1.129 232 F CA -2.877 55.072 58.000 -0.086 0.000 1.200 232 F CB -0.220 38.737 39.000 -0.073 0.000 1.431 232 F HN -0.428 7.870 8.300 0.167 0.102 0.503 233 P HA 0.089 nan 4.420 nan 0.000 0.262 233 P C -1.163 176.133 177.300 -0.007 0.000 1.199 233 P CA -1.246 61.830 63.100 -0.040 0.000 0.763 233 P CB -0.311 31.361 31.700 -0.047 0.000 0.790 234 P HA -0.268 nan 4.420 nan 0.000 0.213 234 P C -0.259 177.037 177.300 -0.007 0.000 1.176 234 P CA 1.622 64.713 63.100 -0.015 0.000 0.919 234 P CB 0.228 31.910 31.700 -0.030 0.000 0.791 235 D N 0.589 120.982 120.400 -0.012 0.000 2.339 235 D HA -0.052 nan 4.640 nan 0.000 0.256 235 D C -0.430 175.870 176.300 -0.001 0.000 1.214 235 D CA -0.135 53.863 54.000 -0.004 0.000 0.877 235 D CB -0.565 40.233 40.800 -0.003 0.000 1.111 235 D HN -0.014 8.344 8.370 -0.020 0.000 0.478 236 N N 3.604 122.306 118.700 0.004 0.000 2.718 236 N HA -0.215 nan 4.740 nan 0.000 0.315 236 N C -0.789 174.725 175.510 0.006 0.000 1.191 236 N CA 0.845 53.899 53.050 0.007 0.000 1.172 236 N CB -0.472 38.020 38.487 0.009 0.000 1.441 236 N HN 0.320 8.703 8.380 0.005 0.000 0.519 237 S N 1.031 116.734 115.700 0.005 0.000 2.505 237 S HA 0.272 nan 4.470 nan 0.000 0.273 237 S C -1.252 173.356 174.600 0.014 0.000 1.123 237 S CA -1.070 57.137 58.200 0.012 0.000 1.006 237 S CB 1.127 64.337 63.200 0.016 0.000 1.243 237 S HN -0.328 7.962 8.310 -0.000 0.020 0.498 238 A N 1.622 124.463 122.820 0.034 0.000 2.260 238 A HA 0.435 nan 4.320 nan 0.000 0.314 238 A C -2.341 175.293 177.584 0.083 0.000 1.257 238 A CA -1.776 50.288 52.037 0.045 0.000 0.871 238 A CB 0.257 19.290 19.000 0.055 0.000 1.166 238 A HN 0.291 8.469 8.150 0.045 0.000 0.522 239 P HA 0.099 nan 4.420 nan 0.000 0.275 239 P C -1.737 175.709 177.300 0.243 0.000 1.228 239 P CA -0.341 62.807 63.100 0.081 0.000 0.786 239 P CB 0.727 32.410 31.700 -0.029 0.000 0.927 240 Y N 2.396 122.724 120.300 0.046 0.000 2.597 240 Y HA -0.209 nan 4.550 nan 0.000 0.336 240 Y C 0.739 176.765 175.900 0.211 0.000 1.216 240 Y CA 1.075 59.269 58.100 0.157 0.000 1.463 240 Y CB 0.361 38.971 38.460 0.249 0.000 1.303 240 Y HN -0.085 8.355 8.280 0.267 0.000 0.576 241 G N 0.331 109.255 108.800 0.208 0.000 2.634 241 G HA2 -0.001 nan 3.960 nan 0.000 0.255 241 G HA3 -0.001 nan 3.960 nan 0.000 0.255 241 G C -2.373 172.506 174.900 -0.035 0.000 1.205 241 G CA -0.591 44.554 45.100 0.076 0.000 0.884 241 G HN 0.055 8.396 8.290 0.085 0.000 0.549 242 A N 0.507 123.222 122.820 -0.175 0.000 2.398 242 A HA 0.817 nan 4.320 nan 0.000 0.301 242 A C -1.572 175.887 177.584 -0.210 0.000 1.041 242 A CA -0.451 51.316 52.037 -0.450 0.000 0.711 242 A CB 2.212 20.897 19.000 -0.524 0.000 1.240 242 A HN 0.034 8.128 8.150 -0.093 0.000 0.420 243 R N 3.134 123.537 120.500 -0.162 0.000 2.651 243 R HA 0.257 nan 4.340 nan 0.000 0.278 243 R C -2.440 173.929 176.300 0.115 0.000 1.010 243 R CA -0.989 55.096 56.100 -0.026 0.000 0.896 243 R CB 3.945 34.225 30.300 -0.032 0.000 1.211 243 R HN 0.143 8.277 8.270 -0.227 0.000 0.456 244 Y N 1.346 121.640 120.300 -0.009 0.000 2.379 244 Y HA 0.076 nan 4.550 nan 0.000 0.342 244 Y C -1.262 174.675 175.900 0.061 0.000 1.126 244 Y CA -0.106 58.032 58.100 0.063 0.000 1.310 244 Y CB 0.451 38.948 38.460 0.062 0.000 1.115 244 Y HN -0.278 8.088 8.280 0.145 0.000 0.505 245 V N 6.176 126.027 119.914 -0.106 0.000 2.407 245 V HA -0.179 nan 4.120 nan 0.000 0.248 245 V C 0.453 176.437 176.094 -0.184 0.000 1.055 245 V CA 2.181 64.414 62.300 -0.111 0.000 1.049 245 V CB 0.016 31.777 31.823 -0.103 0.000 0.662 245 V HN 0.645 9.074 8.190 -0.084 -0.289 0.455 246 G N -1.616 106.900 108.800 -0.473 0.000 2.131 246 G HA2 -0.303 nan 3.960 nan 0.000 0.201 246 G HA3 -0.303 nan 3.960 nan 0.000 0.201 246 G C -1.085 173.724 174.900 -0.151 0.000 1.000 246 G CA -0.323 44.569 45.100 -0.345 0.000 0.680 246 G HN -0.302 7.816 8.290 -0.712 -0.255 0.514 247 S N -0.387 115.200 115.700 -0.189 0.000 2.680 247 S HA 0.245 nan 4.470 nan 0.000 0.262 247 S C 0.294 174.784 174.600 -0.183 0.000 1.138 247 S CA -1.161 56.970 58.200 -0.114 0.000 1.072 247 S CB 0.838 63.991 63.200 -0.079 0.000 1.097 247 S HN -0.703 7.655 8.310 -0.286 -0.219 0.468 248 M N 7.567 127.068 119.600 -0.165 0.000 2.103 248 M HA -0.445 nan 4.480 nan 0.000 0.255 248 M C 0.905 176.953 176.300 -0.419 0.000 1.074 248 M CA 3.815 58.938 55.300 -0.294 0.000 1.090 248 M CB -0.057 32.447 32.600 -0.162 0.000 1.325 248 M HN 0.555 8.795 8.290 -0.083 0.000 0.403 249 V N -2.627 117.087 119.914 -0.334 0.000 2.287 249 V HA -0.474 nan 4.120 nan 0.000 0.248 249 V C 1.608 177.481 176.094 -0.369 0.000 1.053 249 V CA 4.075 66.100 62.300 -0.457 0.000 1.027 249 V CB -1.537 30.096 31.823 -0.317 0.000 0.646 249 V HN -0.406 7.802 8.190 -0.229 -0.155 0.447 250 A N -1.173 121.510 122.820 -0.229 0.000 1.898 250 A HA -0.342 nan 4.320 nan 0.000 0.216 250 A C 1.949 179.441 177.584 -0.153 0.000 1.181 250 A CA 3.392 55.348 52.037 -0.135 0.000 0.620 250 A CB -0.899 18.041 19.000 -0.100 0.000 0.819 250 A HN -0.261 7.764 8.150 -0.207 0.000 0.442 251 D N -1.508 118.737 120.400 -0.259 0.000 2.144 251 D HA -0.208 nan 4.640 nan 0.000 0.200 251 D C 2.565 178.658 176.300 -0.345 0.000 0.978 251 D CA 3.782 57.618 54.000 -0.275 0.000 0.833 251 D CB -0.020 40.564 40.800 -0.360 0.000 0.961 251 D HN -0.365 7.825 8.370 -0.300 0.000 0.470 252 V N -0.223 119.391 119.914 -0.501 0.000 2.488 252 V HA -0.271 nan 4.120 nan 0.000 0.246 252 V C 1.761 177.757 176.094 -0.163 0.000 1.046 252 V CA 3.944 66.016 62.300 -0.380 0.000 1.053 252 V CB -0.443 31.092 31.823 -0.480 0.000 0.679 252 V HN 0.034 7.888 8.190 -0.561 0.000 0.458 253 H N 0.559 119.494 119.070 -0.225 0.000 2.357 253 H HA -0.305 nan 4.556 nan 0.000 0.301 253 H C 1.720 177.052 175.328 0.007 0.000 1.082 253 H CA 3.941 59.977 56.048 -0.020 0.000 1.342 253 H CB 0.196 29.981 29.762 0.038 0.000 1.389 253 H HN 0.115 8.305 8.280 -0.151 0.000 0.511 254 R N -1.717 118.759 120.500 -0.040 0.000 2.091 254 R HA -0.356 nan 4.340 nan 0.000 0.238 254 R C 2.273 178.573 176.300 -0.000 0.000 1.136 254 R CA 3.947 60.024 56.100 -0.039 0.000 0.959 254 R CB -0.107 30.180 30.300 -0.022 0.000 0.856 254 R HN -0.251 8.021 8.270 0.004 0.000 0.437 255 T N 1.838 116.392 114.554 -0.001 0.000 2.833 255 T HA -0.215 nan 4.350 nan 0.000 0.269 255 T C 2.444 177.154 174.700 0.017 0.000 1.054 255 T CA 4.332 66.462 62.100 0.050 0.000 1.135 255 T CB -0.649 68.262 68.868 0.071 0.000 0.869 255 T HN -0.435 7.701 8.240 -0.037 0.082 0.466 256 L N 1.086 122.284 121.223 -0.041 0.000 2.068 256 L HA -0.130 nan 4.340 nan 0.000 0.204 256 L C 1.081 177.898 176.870 -0.088 0.000 1.076 256 L CA 3.128 57.937 54.840 -0.053 0.000 0.753 256 L CB 0.230 42.261 42.059 -0.046 0.000 0.910 256 L HN -0.384 7.671 8.230 -0.071 0.132 0.439 257 V N -6.482 113.339 119.914 -0.155 0.000 2.951 257 V HA -0.096 nan 4.120 nan 0.000 0.255 257 V C 0.726 176.815 176.094 -0.008 0.000 1.088 257 V CA 1.978 64.204 62.300 -0.123 0.000 1.109 257 V CB -0.514 31.175 31.823 -0.223 0.000 0.724 257 V HN -0.251 7.813 8.190 -0.209 0.000 0.471 258 Y N 0.071 120.313 120.300 -0.097 0.000 2.444 258 Y HA 0.142 nan 4.550 nan 0.000 0.252 258 Y C -0.466 175.403 175.900 -0.051 0.000 1.091 258 Y CA 0.225 58.286 58.100 -0.066 0.000 1.276 258 Y CB 2.847 41.271 38.460 -0.060 0.000 1.170 258 Y HN -0.119 8.179 8.280 0.084 0.033 0.517 259 G N -1.956 106.840 108.800 -0.006 0.000 2.722 259 G HA2 -0.400 nan 3.960 nan 0.000 0.686 259 G HA3 -0.400 nan 3.960 nan 0.000 0.686 259 G C -1.354 173.586 174.900 0.068 0.000 1.282 259 G CA -0.331 44.755 45.100 -0.023 0.000 0.817 259 G HN -0.652 7.568 8.290 0.033 0.090 0.605 260 G N 0.123 108.978 108.800 0.091 0.000 2.356 260 G HA2 0.126 nan 3.960 nan 0.000 0.266 260 G HA3 0.126 nan 3.960 nan 0.000 0.266 260 G C -3.028 171.995 174.900 0.205 0.000 1.312 260 G CA 0.018 45.209 45.100 0.151 0.000 0.922 260 G HN -0.277 8.060 8.290 0.078 0.000 0.480 261 I N -0.627 120.109 120.570 0.277 0.000 2.730 261 I HA 1.090 nan 4.170 nan 0.000 0.298 261 I C -2.716 173.594 176.117 0.320 0.000 1.089 261 I CA -3.057 58.407 61.300 0.274 0.000 1.041 261 I CB 3.816 41.991 38.000 0.293 0.000 1.235 261 I HN 0.296 8.690 8.210 0.306 0.000 0.423 262 F N 8.278 128.310 119.950 0.137 0.000 2.561 262 F HA 0.647 nan 4.527 nan 0.000 0.313 262 F C -2.773 173.102 175.800 0.125 0.000 1.126 262 F CA -1.610 56.477 58.000 0.144 0.000 0.918 262 F CB 4.320 43.388 39.000 0.112 0.000 1.199 262 F HN 0.192 8.662 8.300 0.284 0.000 0.444 263 M N 6.790 125.962 119.600 -0.713 0.000 2.267 263 M HA 0.339 nan 4.480 nan 0.000 0.289 263 M C -2.564 173.358 176.300 -0.630 0.000 1.043 263 M CA -0.463 54.522 55.300 -0.525 0.000 0.928 263 M CB 3.825 36.253 32.600 -0.287 0.000 1.613 263 M HN 0.467 8.261 8.290 -0.827 0.000 0.450 264 Y N 4.803 124.847 120.300 -0.427 0.000 2.749 264 Y HA 0.468 nan 4.550 nan 0.000 0.343 264 Y C -3.251 172.602 175.900 -0.078 0.000 1.015 264 Y CA -2.910 55.095 58.100 -0.159 0.000 1.270 264 Y CB 2.670 41.137 38.460 0.010 0.000 1.097 264 Y HN 0.574 8.747 8.280 -0.177 0.000 0.571 265 P HA 0.177 nan 4.420 nan 0.000 0.283 265 P C -2.114 175.216 177.300 0.050 0.000 1.278 265 P CA -1.735 61.354 63.100 -0.018 0.000 0.834 265 P CB 1.670 33.300 31.700 -0.118 0.000 1.150 266 A N -0.809 122.056 122.820 0.075 0.000 2.522 266 A HA -0.097 nan 4.320 nan 0.000 0.256 266 A C -0.960 176.675 177.584 0.085 0.000 1.086 266 A CA 0.619 52.704 52.037 0.081 0.000 0.763 266 A CB -0.081 18.956 19.000 0.062 0.000 1.024 266 A HN 0.238 8.426 8.150 0.062 0.000 0.502 267 N N 2.012 120.730 118.700 0.030 0.000 2.992 267 N HA 0.255 nan 4.740 nan 0.000 0.338 267 N C 0.033 175.518 175.510 -0.042 0.000 1.376 267 N CA -0.963 52.073 53.050 -0.024 0.000 0.778 267 N CB 1.248 39.597 38.487 -0.231 0.000 1.232 267 N HN -0.249 8.143 8.380 0.020 0.000 0.581 268 K N -2.617 117.741 120.400 -0.071 0.000 2.354 268 K HA 0.094 nan 4.320 nan 0.000 0.194 268 K C 1.019 177.596 176.600 -0.039 0.000 1.038 268 K CA 0.381 56.645 56.287 -0.037 0.000 1.052 268 K CB 0.524 33.009 32.500 -0.025 0.000 0.861 268 K HN -0.227 8.184 8.250 -0.110 -0.227 0.535 269 K N -0.657 119.697 120.400 -0.076 0.000 2.217 269 K HA -0.085 nan 4.320 nan 0.000 0.202 269 K C 0.113 176.692 176.600 -0.035 0.000 1.051 269 K CA 1.876 58.132 56.287 -0.052 0.000 0.952 269 K CB 0.595 33.045 32.500 -0.083 0.000 0.736 269 K HN -0.499 7.969 8.250 -0.135 -0.299 0.453 270 S N -1.022 114.652 115.700 -0.044 0.000 2.383 270 S HA 0.446 nan 4.470 nan 0.000 0.196 270 S C -2.184 172.423 174.600 0.012 0.000 1.364 270 S CA -2.858 55.342 58.200 0.000 0.000 1.212 270 S CB 0.911 64.134 63.200 0.038 0.000 1.171 270 S HN -0.469 7.909 8.310 -0.078 -0.114 0.456 271 P HA -0.069 nan 4.420 nan 0.000 0.220 271 P C 0.047 177.360 177.300 0.022 0.000 1.148 271 P CA 1.427 64.538 63.100 0.017 0.000 0.803 271 P CB 0.235 31.943 31.700 0.012 0.000 0.782 272 K N -3.597 116.815 120.400 0.019 0.000 2.397 272 K HA 0.128 nan 4.320 nan 0.000 0.202 272 K C -0.162 176.453 176.600 0.025 0.000 1.022 272 K CA -0.977 55.319 56.287 0.016 0.000 1.141 272 K CB -0.634 31.870 32.500 0.007 0.000 0.857 272 K HN -0.286 7.974 8.250 0.017 0.000 0.514 273 G N -0.460 108.370 108.800 0.050 0.000 2.746 273 G HA2 -0.373 nan 3.960 nan 0.000 0.685 273 G HA3 -0.373 nan 3.960 nan 0.000 0.685 273 G C -1.129 173.798 174.900 0.045 0.000 1.350 273 G CA -0.091 45.064 45.100 0.092 0.000 0.837 273 G HN -0.832 7.297 8.290 0.049 0.190 0.564 274 K N 0.202 120.601 120.400 -0.002 0.000 2.308 274 K HA 0.054 nan 4.320 nan 0.000 0.197 274 K C -0.474 176.008 176.600 -0.197 0.000 1.049 274 K CA 0.721 56.915 56.287 -0.156 0.000 0.991 274 K CB 0.801 33.069 32.500 -0.386 0.000 0.836 274 K HN 0.248 8.547 8.250 0.081 0.000 0.500 275 L N -0.239 120.862 121.223 -0.204 0.000 2.290 275 L HA 0.250 nan 4.340 nan 0.000 0.284 275 L C -0.624 176.183 176.870 -0.105 0.000 1.078 275 L CA -1.010 53.745 54.840 -0.143 0.000 0.815 275 L CB 0.086 42.087 42.059 -0.098 0.000 1.162 275 L HN -0.637 7.492 8.230 -0.168 0.000 0.435 276 R N 2.660 123.077 120.500 -0.139 0.000 2.643 276 R HA -0.027 nan 4.340 nan 0.000 0.270 276 R C 0.366 176.487 176.300 -0.299 0.000 1.061 276 R CA 0.914 56.856 56.100 -0.265 0.000 1.107 276 R CB 0.190 30.179 30.300 -0.518 0.000 0.999 276 R HN -0.044 8.423 8.270 -0.105 -0.260 0.460 277 L N 4.437 125.493 121.223 -0.278 0.000 2.084 277 L HA -0.028 nan 4.340 nan 0.000 0.202 277 L C 0.800 177.560 176.870 -0.184 0.000 1.074 277 L CA 3.231 57.967 54.840 -0.174 0.000 0.757 277 L CB 0.351 42.350 42.059 -0.100 0.000 0.918 277 L HN 0.670 8.723 8.230 -0.294 0.000 0.444 278 L N -3.666 117.405 121.223 -0.253 0.000 2.201 278 L HA -0.299 nan 4.340 nan 0.000 0.212 278 L C 0.232 177.090 176.870 -0.020 0.000 1.105 278 L CA 2.707 57.502 54.840 -0.076 0.000 0.775 278 L CB 0.120 42.199 42.059 0.034 0.000 0.913 278 L HN -0.034 7.989 8.230 -0.345 0.000 0.440 279 Y N -11.947 108.364 120.300 0.018 0.000 2.675 279 Y HA 0.134 nan 4.550 nan 0.000 0.248 279 Y C -1.057 174.854 175.900 0.018 0.000 1.161 279 Y CA -1.734 56.378 58.100 0.020 0.000 1.203 279 Y CB 0.018 38.488 38.460 0.017 0.000 1.262 279 Y HN -0.567 7.163 8.280 -0.880 0.022 0.544 280 E N -1.743 118.443 120.200 -0.023 0.000 2.717 280 E HA 0.135 nan 4.350 nan 0.000 0.204 280 E C 1.080 177.674 176.600 -0.009 0.000 0.911 280 E CA 1.008 57.414 56.400 0.010 0.000 1.370 280 E CB 2.519 32.219 29.700 0.001 0.000 1.315 280 E HN -0.616 7.651 8.360 -0.157 0.000 0.643 281 C N 0.894 120.176 119.300 -0.030 0.000 2.518 281 C HA -0.148 nan 4.460 nan 0.000 0.279 281 C C 1.627 176.627 174.990 0.017 0.000 1.279 281 C CA 4.624 63.645 59.018 0.006 0.000 1.703 281 C CB -0.770 26.968 27.740 -0.003 0.000 2.072 281 C HN 0.211 8.394 8.230 -0.079 0.000 0.487 282 N N 0.031 118.733 118.700 0.003 0.000 2.120 282 N HA -0.156 nan 4.740 nan 0.000 0.188 282 N C -0.977 174.546 175.510 0.020 0.000 1.024 282 N CA 4.491 57.553 53.050 0.021 0.000 0.852 282 N CB -1.526 36.968 38.487 0.011 0.000 1.003 282 N HN -0.068 8.300 8.380 -0.021 0.000 0.424 283 P HA -0.226 nan 4.420 nan 0.000 0.214 283 P C 1.140 178.472 177.300 0.053 0.000 1.163 283 P CA 2.985 66.067 63.100 -0.031 0.000 0.883 283 P CB -0.138 31.515 31.700 -0.077 0.000 0.788 284 M N -4.125 115.499 119.600 0.041 0.000 2.213 284 M HA -0.249 nan 4.480 nan 0.000 0.263 284 M C 2.246 178.588 176.300 0.071 0.000 1.062 284 M CA 1.727 57.057 55.300 0.050 0.000 1.105 284 M CB -1.290 31.301 32.600 -0.016 0.000 1.385 284 M HN -0.782 7.518 8.290 0.017 0.000 0.417 285 A N -0.341 122.525 122.820 0.078 0.000 1.929 285 A HA -0.216 nan 4.320 nan 0.000 0.216 285 A C 1.512 179.152 177.584 0.092 0.000 1.176 285 A CA 2.997 55.081 52.037 0.078 0.000 0.628 285 A CB -1.088 17.957 19.000 0.075 0.000 0.816 285 A HN 0.177 8.265 8.150 0.070 0.105 0.444 286 Y N -0.562 119.732 120.300 -0.010 0.000 2.224 286 Y HA -0.462 nan 4.550 nan 0.000 0.289 286 Y C 2.030 177.923 175.900 -0.011 0.000 1.146 286 Y CA 4.213 62.303 58.100 -0.017 0.000 1.182 286 Y CB 0.222 38.653 38.460 -0.048 0.000 0.983 286 Y HN -0.269 8.051 8.280 0.215 0.088 0.524 287 V N -0.050 119.920 119.914 0.095 0.000 2.307 287 V HA -0.529 nan 4.120 nan 0.000 0.245 287 V C 2.198 178.284 176.094 -0.013 0.000 1.045 287 V CA 4.640 66.963 62.300 0.038 0.000 1.024 287 V CB -0.832 31.065 31.823 0.122 0.000 0.651 287 V HN -0.052 8.219 8.190 0.161 0.016 0.449 288 M N -1.611 117.997 119.600 0.014 0.000 2.065 288 M HA -0.433 nan 4.480 nan 0.000 0.259 288 M C 2.742 179.023 176.300 -0.031 0.000 1.071 288 M CA 2.465 57.768 55.300 0.005 0.000 1.109 288 M CB -1.474 31.143 32.600 0.029 0.000 1.313 288 M HN -0.180 8.136 8.290 0.043 0.000 0.408 289 E N -0.929 119.239 120.200 -0.053 0.000 2.118 289 E HA -0.336 nan 4.350 nan 0.000 0.195 289 E C 3.057 179.584 176.600 -0.122 0.000 0.992 289 E CA 2.920 59.274 56.400 -0.077 0.000 0.804 289 E CB -0.344 29.308 29.700 -0.081 0.000 0.741 289 E HN -0.102 8.235 8.360 -0.039 0.000 0.458 290 K N -1.558 118.727 120.400 -0.193 0.000 2.217 290 K HA -0.165 nan 4.320 nan 0.000 0.202 290 K C 1.202 177.740 176.600 -0.103 0.000 1.051 290 K CA 1.670 57.841 56.287 -0.193 0.000 0.952 290 K CB -0.306 32.025 32.500 -0.282 0.000 0.736 290 K HN -0.311 7.794 8.250 -0.226 0.010 0.453 291 A N -5.688 117.087 122.820 -0.075 0.000 2.251 291 A HA 0.112 nan 4.320 nan 0.000 0.209 291 A C -0.342 177.219 177.584 -0.038 0.000 1.187 291 A CA 0.087 52.095 52.037 -0.047 0.000 0.823 291 A CB 0.153 19.134 19.000 -0.031 0.000 0.846 291 A HN -0.367 7.601 8.150 -0.077 0.136 0.486 292 G N -3.828 104.947 108.800 -0.042 0.000 2.140 292 G HA2 -0.325 nan 3.960 nan 0.000 0.211 292 G HA3 -0.325 nan 3.960 nan 0.000 0.211 292 G C -0.805 174.086 174.900 -0.016 0.000 1.013 292 G CA -0.368 44.715 45.100 -0.029 0.000 0.705 292 G HN -0.369 7.677 8.290 -0.056 0.210 0.508 293 G N -1.670 107.122 108.800 -0.012 0.000 2.887 293 G HA2 0.958 nan 3.960 nan 0.000 0.277 293 G HA3 0.958 nan 3.960 nan 0.000 0.277 293 G C -1.506 173.398 174.900 0.005 0.000 1.346 293 G CA -1.834 43.270 45.100 0.005 0.000 1.058 293 G HN -0.285 7.882 8.290 -0.022 0.109 0.535 294 L N -2.061 119.172 121.223 0.018 0.000 2.323 294 L HA 0.371 nan 4.340 nan 0.000 0.265 294 L C -2.054 174.831 176.870 0.025 0.000 1.012 294 L CA -1.065 53.783 54.840 0.014 0.000 0.820 294 L CB 3.993 46.058 42.059 0.009 0.000 1.334 294 L HN 0.253 8.499 8.230 0.028 0.000 0.427 295 A N -0.981 121.851 122.820 0.020 0.000 2.414 295 A HA 0.682 nan 4.320 nan 0.000 0.286 295 A C -2.055 175.535 177.584 0.010 0.000 1.073 295 A CA -0.492 51.563 52.037 0.031 0.000 0.727 295 A CB 2.398 21.424 19.000 0.043 0.000 1.215 295 A HN 0.350 8.507 8.150 0.012 0.000 0.430 296 T N 3.869 118.420 114.554 -0.005 0.000 2.841 296 T HA 0.630 nan 4.350 nan 0.000 0.296 296 T C -0.754 173.910 174.700 -0.059 0.000 1.166 296 T CA -1.515 60.562 62.100 -0.040 0.000 1.007 296 T CB 3.300 72.129 68.868 -0.064 0.000 1.253 296 T HN 0.338 8.581 8.240 0.005 0.000 0.511 297 T N -0.809 113.686 114.554 -0.100 0.000 3.069 297 T HA 0.516 nan 4.350 nan 0.000 0.252 297 T C 1.244 175.788 174.700 -0.262 0.000 1.053 297 T CA -1.353 60.674 62.100 -0.121 0.000 0.964 297 T CB 0.641 69.453 68.868 -0.092 0.000 1.005 297 T HN 0.454 8.630 8.240 -0.107 0.000 0.532 298 G N 1.396 109.983 108.800 -0.355 0.000 2.268 298 G HA2 -0.381 nan 3.960 nan 0.000 0.240 298 G HA3 -0.381 nan 3.960 nan 0.000 0.240 298 G C -0.120 174.398 174.900 -0.637 0.000 1.010 298 G CA 1.690 46.318 45.100 -0.788 0.000 0.618 298 G HN -0.035 8.039 8.290 -0.235 0.075 0.516 299 K N -0.257 119.926 120.400 -0.362 0.000 2.387 299 K HA 0.118 nan 4.320 nan 0.000 0.197 299 K C -0.623 175.899 176.600 -0.129 0.000 1.127 299 K CA 0.659 56.814 56.287 -0.220 0.000 0.950 299 K CB 1.526 33.929 32.500 -0.162 0.000 1.017 299 K HN -0.390 7.571 8.250 -0.295 0.111 0.519 300 E N -2.870 117.263 120.200 -0.112 0.000 2.416 300 E HA 0.168 nan 4.350 nan 0.000 0.280 300 E C -2.559 174.009 176.600 -0.052 0.000 1.055 300 E CA -1.596 54.764 56.400 -0.066 0.000 0.825 300 E CB 3.087 32.760 29.700 -0.045 0.000 1.312 300 E HN -0.302 7.979 8.360 -0.132 0.000 0.452 301 A N -0.590 122.213 122.820 -0.029 0.000 2.477 301 A HA 0.002 nan 4.320 nan 0.000 0.246 301 A C 0.694 178.277 177.584 -0.002 0.000 1.078 301 A CA 0.389 52.419 52.037 -0.012 0.000 0.770 301 A CB 0.304 19.305 19.000 0.002 0.000 1.011 301 A HN 0.325 8.460 8.150 -0.025 0.000 0.494 302 V N 2.712 122.630 119.914 0.007 0.000 2.343 302 V HA -0.367 nan 4.120 nan 0.000 0.247 302 V C 2.100 178.215 176.094 0.034 0.000 1.051 302 V CA 3.963 66.272 62.300 0.016 0.000 1.036 302 V CB -0.395 31.444 31.823 0.026 0.000 0.654 302 V HN -0.150 8.044 8.190 0.007 0.000 0.451 303 L N -3.071 118.182 121.223 0.051 0.000 2.265 303 L HA -0.329 nan 4.340 nan 0.000 0.215 303 L C 1.058 177.972 176.870 0.072 0.000 1.117 303 L CA 2.720 57.608 54.840 0.079 0.000 0.782 303 L CB -0.780 41.339 42.059 0.100 0.000 0.914 303 L HN -0.015 8.242 8.230 0.045 0.000 0.441 304 D N -3.482 116.945 120.400 0.046 0.000 2.339 304 D HA -0.012 nan 4.640 nan 0.000 0.217 304 D C -0.046 176.268 176.300 0.024 0.000 1.050 304 D CA 0.541 54.562 54.000 0.036 0.000 0.856 304 D CB 0.126 40.941 40.800 0.024 0.000 0.922 304 D HN -0.757 7.597 8.370 0.035 0.037 0.518 305 I N 1.570 122.153 120.570 0.021 0.000 2.533 305 I HA -0.248 nan 4.170 nan 0.000 0.284 305 I C -0.985 175.139 176.117 0.013 0.000 1.109 305 I CA 0.845 62.151 61.300 0.009 0.000 1.412 305 I CB 0.429 38.431 38.000 0.003 0.000 1.396 305 I HN -0.711 7.348 8.210 0.026 0.167 0.543 306 V N 7.831 127.746 119.914 0.002 0.000 2.383 306 V HA 0.207 nan 4.120 nan 0.000 0.275 306 V C -1.199 174.887 176.094 -0.013 0.000 1.036 306 V CA -2.845 59.451 62.300 -0.006 0.000 0.889 306 V CB 0.147 31.964 31.823 -0.010 0.000 0.985 306 V HN 0.251 8.440 8.190 -0.001 0.000 0.459 307 P HA 0.600 nan 4.420 nan 0.000 0.281 307 P C -1.354 175.930 177.300 -0.027 0.000 1.264 307 P CA -0.890 62.196 63.100 -0.023 0.000 0.824 307 P CB 2.354 34.040 31.700 -0.024 0.000 1.092 308 T N -5.670 108.870 114.554 -0.023 0.000 3.010 308 T HA 0.107 nan 4.350 nan 0.000 0.252 308 T C -0.117 174.572 174.700 -0.017 0.000 0.963 308 T CA -0.333 61.756 62.100 -0.019 0.000 0.952 308 T CB 1.357 70.218 68.868 -0.011 0.000 1.182 308 T HN 0.385 8.959 8.240 -0.022 -0.348 0.495 309 D N 2.154 122.544 120.400 -0.017 0.000 2.646 309 D HA 0.315 nan 4.640 nan 0.000 0.245 309 D C 1.081 177.356 176.300 -0.042 0.000 1.099 309 D CA -1.348 52.644 54.000 -0.012 0.000 0.849 309 D CB 2.977 43.788 40.800 0.019 0.000 1.448 309 D HN -0.624 7.981 8.370 -0.018 -0.246 0.489 310 I N -0.765 119.752 120.570 -0.088 0.000 2.700 310 I HA -0.106 nan 4.170 nan 0.000 0.261 310 I C -0.061 175.918 176.117 -0.230 0.000 1.219 310 I CA 1.768 62.971 61.300 -0.161 0.000 1.463 310 I CB -0.184 37.680 38.000 -0.228 0.000 1.092 310 I HN 0.424 8.588 8.210 -0.077 0.000 0.452 311 H N -2.812 116.284 119.070 0.044 0.000 2.542 311 H HA 0.232 nan 4.556 nan 0.000 0.283 311 H C -0.678 174.626 175.328 -0.040 0.000 1.059 311 H CA -0.808 55.264 56.048 0.041 0.000 1.162 311 H CB -0.168 29.642 29.762 0.080 0.000 1.539 311 H HN -0.614 7.833 8.280 -0.010 -0.173 0.543 312 Q N 0.892 120.695 119.800 0.005 0.000 2.373 312 Q HA -0.016 nan 4.340 nan 0.000 0.255 312 Q C -0.924 175.040 176.000 -0.060 0.000 0.980 312 Q CA 0.123 55.918 55.803 -0.013 0.000 0.882 312 Q CB 0.954 29.681 28.738 -0.018 0.000 1.249 312 Q HN -0.543 7.648 8.270 -0.024 0.064 0.438 313 R N 1.329 121.806 120.500 -0.039 0.000 2.691 313 R HA 0.716 nan 4.340 nan 0.000 0.259 313 R C -0.979 175.300 176.300 -0.035 0.000 1.048 313 R CA -1.075 54.995 56.100 -0.050 0.000 1.086 313 R CB 2.411 32.693 30.300 -0.031 0.000 1.166 313 R HN 0.265 8.524 8.270 -0.017 0.000 0.526 314 A N -0.513 122.289 122.820 -0.030 0.000 2.547 314 A HA 0.447 nan 4.320 nan 0.000 0.297 314 A C -3.150 174.443 177.584 0.015 0.000 1.056 314 A CA -2.688 49.342 52.037 -0.012 0.000 0.688 314 A CB 1.784 20.773 19.000 -0.017 0.000 1.282 314 A HN 0.605 8.732 8.150 -0.037 0.000 0.400 315 P HA 0.268 nan 4.420 nan 0.000 0.271 315 P C -1.638 175.684 177.300 0.037 0.000 1.218 315 P CA -0.394 62.735 63.100 0.048 0.000 0.780 315 P CB 0.615 32.327 31.700 0.020 0.000 0.901 316 I N 1.731 122.341 120.570 0.066 0.000 2.680 316 I HA 0.301 nan 4.170 nan 0.000 0.291 316 I C -2.326 173.820 176.117 0.048 0.000 1.244 316 I CA -0.484 60.857 61.300 0.069 0.000 1.042 316 I CB 4.476 42.550 38.000 0.124 0.000 1.277 316 I HN -0.095 8.172 8.210 0.094 0.000 0.423 317 I N 9.262 129.848 120.570 0.026 0.000 2.493 317 I HA 0.555 nan 4.170 nan 0.000 0.279 317 I C -2.002 174.149 176.117 0.056 0.000 1.045 317 I CA -0.917 60.384 61.300 0.002 0.000 1.106 317 I CB 1.600 39.569 38.000 -0.052 0.000 1.216 317 I HN 0.659 8.883 8.210 0.023 0.000 0.459 318 L N 3.944 125.253 121.223 0.145 0.000 2.346 318 L HA 0.988 nan 4.340 nan 0.000 0.274 318 L C -1.484 175.479 176.870 0.155 0.000 1.007 318 L CA -2.075 52.850 54.840 0.143 0.000 0.818 318 L CB 2.131 44.291 42.059 0.169 0.000 1.284 318 L HN 0.408 8.768 8.230 0.217 0.000 0.424 319 G N -0.847 108.016 108.800 0.105 0.000 2.325 319 G HA2 0.103 nan 3.960 nan 0.000 0.295 319 G HA3 0.103 nan 3.960 nan 0.000 0.295 319 G C -1.953 172.992 174.900 0.075 0.000 1.274 319 G CA 0.666 45.832 45.100 0.109 0.000 0.857 319 G HN 0.428 8.764 8.290 0.077 0.000 0.499 320 S N 1.546 117.294 115.700 0.080 0.000 2.558 320 S HA 0.146 nan 4.470 nan 0.000 0.288 320 S C -0.396 174.238 174.600 0.057 0.000 1.318 320 S CA -0.307 57.927 58.200 0.058 0.000 1.056 320 S CB -0.565 62.673 63.200 0.064 0.000 0.853 320 S HN 0.090 8.461 8.310 0.102 0.000 0.505 321 P HA -0.215 nan 4.420 nan 0.000 0.214 321 P C 1.495 178.822 177.300 0.046 0.000 1.163 321 P CA 2.682 65.802 63.100 0.033 0.000 0.889 321 P CB 0.301 32.014 31.700 0.021 0.000 0.790 322 E N -2.487 117.747 120.200 0.057 0.000 2.204 322 E HA -0.351 nan 4.350 nan 0.000 0.195 322 E C 2.624 179.286 176.600 0.103 0.000 0.990 322 E CA 3.088 59.530 56.400 0.071 0.000 0.821 322 E CB -0.573 29.171 29.700 0.073 0.000 0.750 322 E HN -0.216 8.176 8.360 0.052 0.000 0.477 323 D N -0.305 120.176 120.400 0.134 0.000 2.137 323 D HA -0.125 nan 4.640 nan 0.000 0.202 323 D C 2.230 178.573 176.300 0.072 0.000 0.970 323 D CA 3.369 57.482 54.000 0.189 0.000 0.837 323 D CB -0.013 40.952 40.800 0.276 0.000 0.981 323 D HN -0.662 7.765 8.370 0.125 0.018 0.475 324 V N 0.125 120.057 119.914 0.029 0.000 2.548 324 V HA -0.305 nan 4.120 nan 0.000 0.249 324 V C 2.438 178.510 176.094 -0.036 0.000 1.055 324 V CA 4.249 66.527 62.300 -0.036 0.000 1.065 324 V CB -0.771 31.050 31.823 -0.003 0.000 0.681 324 V HN -0.434 7.789 8.190 0.056 0.000 0.462 325 T N 1.187 115.744 114.554 0.006 0.000 2.788 325 T HA -0.348 nan 4.350 nan 0.000 0.268 325 T C 1.441 176.158 174.700 0.027 0.000 1.044 325 T CA 4.915 67.025 62.100 0.017 0.000 1.139 325 T CB -0.575 68.310 68.868 0.028 0.000 0.867 325 T HN 0.105 8.341 8.240 0.023 0.018 0.454 326 E N 2.060 122.287 120.200 0.046 0.000 2.031 326 E HA -0.308 nan 4.350 nan 0.000 0.193 326 E C 1.749 178.376 176.600 0.045 0.000 0.994 326 E CA 2.984 59.437 56.400 0.088 0.000 0.800 326 E CB -0.122 29.700 29.700 0.203 0.000 0.752 326 E HN -0.710 7.571 8.360 0.055 0.112 0.447 327 L N -0.763 120.380 121.223 -0.135 0.000 2.191 327 L HA -0.230 nan 4.340 nan 0.000 0.212 327 L C 1.802 178.686 176.870 0.023 0.000 1.103 327 L CA 2.571 57.267 54.840 -0.240 0.000 0.769 327 L CB -0.239 41.472 42.059 -0.580 0.000 0.908 327 L HN -0.566 7.546 8.230 -0.197 0.000 0.438 328 L N -2.370 118.876 121.223 0.039 0.000 2.093 328 L HA -0.469 nan 4.340 nan 0.000 0.208 328 L C 2.177 179.114 176.870 0.111 0.000 1.085 328 L CA 3.120 58.015 54.840 0.091 0.000 0.755 328 L CB -0.516 41.559 42.059 0.026 0.000 0.904 328 L HN -0.310 7.783 8.230 -0.009 0.132 0.435 329 E N -0.679 119.567 120.200 0.077 0.000 2.107 329 E HA -0.304 nan 4.350 nan 0.000 0.191 329 E C 2.512 179.167 176.600 0.093 0.000 0.982 329 E CA 2.993 59.439 56.400 0.077 0.000 0.809 329 E CB -0.132 29.603 29.700 0.059 0.000 0.756 329 E HN -0.622 7.680 8.360 0.058 0.093 0.459 330 I N -0.463 120.155 120.570 0.080 0.000 2.567 330 I HA -0.434 nan 4.170 nan 0.000 0.257 330 I C 2.008 178.141 176.117 0.028 0.000 1.184 330 I CA 3.515 64.858 61.300 0.072 0.000 1.451 330 I CB -0.151 37.857 38.000 0.014 0.000 1.089 330 I HN -0.448 7.803 8.210 0.069 0.000 0.441 331 Y N -1.993 118.306 120.300 -0.003 0.000 2.395 331 Y HA -0.315 nan 4.550 nan 0.000 0.293 331 Y C 1.317 177.239 175.900 0.037 0.000 1.123 331 Y CA 3.406 61.492 58.100 -0.023 0.000 1.227 331 Y CB -0.265 38.163 38.460 -0.054 0.000 1.012 331 Y HN -0.530 7.710 8.280 0.171 0.143 0.552 332 Q N -1.803 118.112 119.800 0.193 0.000 2.123 332 Q HA -0.190 nan 4.340 nan 0.000 0.196 332 Q C 1.933 177.999 176.000 0.110 0.000 0.958 332 Q CA 2.422 58.302 55.803 0.129 0.000 0.841 332 Q CB 0.336 29.125 28.738 0.086 0.000 0.915 332 Q HN -0.519 7.709 8.270 0.174 0.146 0.455 333 K N -1.835 118.628 120.400 0.106 0.000 2.057 333 K HA -0.245 nan 4.320 nan 0.000 0.207 333 K C 1.591 178.217 176.600 0.044 0.000 1.049 333 K CA 2.511 58.828 56.287 0.050 0.000 0.931 333 K CB -0.513 31.994 32.500 0.012 0.000 0.714 333 K HN -0.510 7.812 8.250 0.121 0.000 0.440 334 H N -1.357 117.713 119.070 0.001 0.000 2.521 334 H HA -0.127 nan 4.556 nan 0.000 0.286 334 H C 0.217 175.559 175.328 0.024 0.000 1.034 334 H CA 0.671 56.716 56.048 -0.004 0.000 1.278 334 H CB 0.187 29.924 29.762 -0.042 0.000 1.386 334 H HN -0.241 8.232 8.280 0.322 0.000 0.567 335 A N 0.000 122.917 122.820 0.162 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.103 52.037 0.110 0.000 0.836 335 A CB 0.000 19.061 19.000 0.101 0.000 0.831 335 A HN 0.000 8.074 8.150 0.168 0.177 0.486