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 3fbp_1_A DATA FIRST_RESID 6 DATA SEQUENCE FDTNIVTLTR FVMEQGRKAR GTGEMTQLLN SLCTAVKAIS TAVRKAGIXX DATA SEQUENCE XXXXXXXXXX XXDQVKKLDV 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 0.000 175.806 175.800 0.010 0.000 0.967 6 F CA 0.000 58.004 58.000 0.007 0.000 1.383 6 F CB 0.000 39.003 39.000 0.005 0.000 1.145 7 D N 1.277 121.794 120.400 0.196 0.000 2.479 7 D HA -0.125 nan 4.640 nan 0.000 0.257 7 D C -0.136 176.220 176.300 0.093 0.000 1.230 7 D CA 0.444 54.505 54.000 0.103 0.000 0.912 7 D CB -0.558 40.279 40.800 0.061 0.000 1.130 7 D HN -0.306 8.183 8.370 0.199 0.000 0.515 8 T N 1.439 116.043 114.554 0.083 0.000 2.955 8 T HA -0.034 nan 4.350 nan 0.000 0.251 8 T C -0.088 174.645 174.700 0.055 0.000 1.002 8 T CA 1.054 63.197 62.100 0.071 0.000 0.970 8 T CB 0.916 69.832 68.868 0.080 0.000 1.091 8 T HN 0.358 8.646 8.240 0.079 0.000 0.495 9 N N 2.974 121.706 118.700 0.053 0.000 2.807 9 N HA 0.003 nan 4.740 nan 0.000 0.259 9 N C -1.325 174.220 175.510 0.058 0.000 1.149 9 N CA -0.596 52.485 53.050 0.052 0.000 1.042 9 N CB -0.807 37.709 38.487 0.048 0.000 1.367 9 N HN -0.125 8.288 8.380 0.055 0.000 0.516 10 I N 4.038 124.642 120.570 0.057 0.000 2.291 10 I HA 0.061 nan 4.170 nan 0.000 0.292 10 I C -1.374 174.789 176.117 0.076 0.000 1.064 10 I CA -0.571 60.764 61.300 0.058 0.000 1.269 10 I CB 0.806 38.831 38.000 0.042 0.000 1.418 10 I HN -0.426 7.806 8.210 0.053 0.010 0.485 11 V N 9.881 129.853 119.914 0.098 0.000 2.370 11 V HA 0.083 nan 4.120 nan 0.000 0.257 11 V C -0.354 175.840 176.094 0.167 0.000 1.064 11 V CA -0.592 61.794 62.300 0.144 0.000 0.975 11 V CB -1.465 30.457 31.823 0.165 0.000 1.067 11 V HN 0.361 8.604 8.190 0.088 0.000 0.485 12 T N 3.744 118.375 114.554 0.128 0.000 2.824 12 T HA 0.516 nan 4.350 nan 0.000 0.277 12 T C 0.959 175.674 174.700 0.025 0.000 0.975 12 T CA -1.172 60.981 62.100 0.088 0.000 0.966 12 T CB 2.027 70.923 68.868 0.046 0.000 1.054 12 T HN -0.423 7.881 8.240 0.107 0.000 0.533 13 L N 0.788 121.870 121.223 -0.235 0.000 1.970 13 L HA -0.378 nan 4.340 nan 0.000 0.212 13 L C 1.676 178.450 176.870 -0.160 0.000 1.071 13 L CA 4.256 58.758 54.840 -0.563 0.000 0.751 13 L CB -0.415 41.216 42.059 -0.713 0.000 0.889 13 L HN 0.308 8.426 8.230 -0.185 0.000 0.432 14 T N -0.612 113.878 114.554 -0.107 0.000 2.699 14 T HA -0.469 nan 4.350 nan 0.000 0.268 14 T C 2.291 177.002 174.700 0.018 0.000 1.036 14 T CA 4.286 66.358 62.100 -0.046 0.000 1.147 14 T CB -1.000 67.843 68.868 -0.041 0.000 0.862 14 T HN -0.017 8.146 8.240 -0.129 0.000 0.446 15 R N 0.942 121.476 120.500 0.055 0.000 2.094 15 R HA -0.328 nan 4.340 nan 0.000 0.239 15 R C 1.699 178.075 176.300 0.128 0.000 1.137 15 R CA 3.696 59.849 56.100 0.087 0.000 0.943 15 R CB -0.354 30.014 30.300 0.112 0.000 0.850 15 R HN -0.501 7.782 8.270 0.043 0.013 0.433 16 F N -0.987 118.984 119.950 0.036 0.000 2.084 16 F HA -0.223 nan 4.527 nan 0.000 0.296 16 F C 1.778 177.602 175.800 0.039 0.000 1.111 16 F CA 3.466 61.515 58.000 0.082 0.000 1.224 16 F CB -0.151 38.981 39.000 0.219 0.000 0.991 16 F HN -0.866 7.537 8.300 0.315 0.086 0.471 17 V N -0.659 119.301 119.914 0.077 0.000 2.594 17 V HA -0.520 nan 4.120 nan 0.000 0.253 17 V C 2.011 178.040 176.094 -0.108 0.000 1.069 17 V CA 4.287 66.554 62.300 -0.054 0.000 1.082 17 V CB -0.964 30.869 31.823 0.017 0.000 0.680 17 V HN 0.291 8.621 8.190 0.233 0.000 0.469 18 M N 0.236 119.796 119.600 -0.066 0.000 2.134 18 M HA -0.344 nan 4.480 nan 0.000 0.262 18 M C 1.312 177.565 176.300 -0.077 0.000 1.076 18 M CA 4.251 59.520 55.300 -0.053 0.000 1.143 18 M CB 0.269 32.856 32.600 -0.023 0.000 1.346 18 M HN 0.354 8.588 8.290 -0.029 0.039 0.421 19 E N -1.202 118.943 120.200 -0.092 0.000 2.265 19 E HA -0.339 nan 4.350 nan 0.000 0.196 19 E C 2.734 179.245 176.600 -0.148 0.000 0.996 19 E CA 2.799 59.141 56.400 -0.096 0.000 0.832 19 E CB -0.469 29.187 29.700 -0.073 0.000 0.756 19 E HN -0.427 7.890 8.360 -0.073 0.000 0.491 20 Q N -1.557 118.096 119.800 -0.244 0.000 2.137 20 Q HA -0.105 nan 4.340 nan 0.000 0.198 20 Q C 2.652 178.582 176.000 -0.117 0.000 0.960 20 Q CA 2.142 57.810 55.803 -0.225 0.000 0.847 20 Q CB -0.558 27.969 28.738 -0.352 0.000 0.915 20 Q HN -0.190 7.871 8.270 -0.310 0.024 0.448 21 G N -0.754 107.990 108.800 -0.093 0.000 2.421 21 G HA2 -0.306 nan 3.960 nan 0.000 0.216 21 G HA3 -0.306 nan 3.960 nan 0.000 0.216 21 G C 1.748 176.631 174.900 -0.029 0.000 1.171 21 G CA 1.439 46.514 45.100 -0.042 0.000 0.775 21 G HN -0.484 7.654 8.290 -0.114 0.084 0.543 22 R N 0.790 121.268 120.500 -0.036 0.000 2.119 22 R HA -0.387 nan 4.340 nan 0.000 0.246 22 R C 2.644 178.931 176.300 -0.022 0.000 1.146 22 R CA 3.269 59.353 56.100 -0.025 0.000 0.962 22 R CB -0.401 29.882 30.300 -0.028 0.000 0.863 22 R HN -0.170 8.071 8.270 -0.049 0.000 0.442 23 K N -2.400 117.981 120.400 -0.031 0.000 2.211 23 K HA -0.179 nan 4.320 nan 0.000 0.203 23 K C 0.559 177.151 176.600 -0.013 0.000 1.050 23 K CA 1.883 58.156 56.287 -0.024 0.000 0.945 23 K CB -0.229 32.251 32.500 -0.033 0.000 0.732 23 K HN -0.558 7.555 8.250 -0.047 0.109 0.451 24 A N -3.496 119.318 122.820 -0.011 0.000 2.208 24 A HA 0.005 nan 4.320 nan 0.000 0.209 24 A C -0.413 177.176 177.584 0.008 0.000 1.161 24 A CA 0.185 52.224 52.037 0.004 0.000 0.782 24 A CB 0.613 19.620 19.000 0.013 0.000 0.816 24 A HN -0.376 7.620 8.150 -0.019 0.143 0.477 25 R N -3.468 117.034 120.500 0.002 0.000 3.144 25 R HA -0.339 nan 4.340 nan 0.000 0.255 25 R C 0.204 176.508 176.300 0.008 0.000 0.949 25 R CA -0.397 55.704 56.100 0.003 0.000 0.649 25 R CB -3.255 27.047 30.300 0.003 0.000 1.229 25 R HN -0.415 7.673 8.270 -0.003 0.181 0.440 26 G N -1.380 107.426 108.800 0.010 0.000 2.535 26 G HA2 0.094 nan 3.960 nan 0.000 0.282 26 G HA3 0.094 nan 3.960 nan 0.000 0.282 26 G C -0.172 174.737 174.900 0.016 0.000 1.350 26 G CA -0.246 44.866 45.100 0.020 0.000 1.039 26 G HN -0.578 7.714 8.290 0.005 0.000 0.509 27 T N -4.559 110.010 114.554 0.026 0.000 2.975 27 T HA 0.227 nan 4.350 nan 0.000 0.261 27 T C 1.092 175.811 174.700 0.032 0.000 0.984 27 T CA 0.018 62.130 62.100 0.020 0.000 0.911 27 T CB 0.241 69.115 68.868 0.009 0.000 1.127 27 T HN 0.328 8.593 8.240 0.042 0.000 0.514 28 G N 2.277 111.104 108.800 0.045 0.000 2.397 28 G HA2 -0.384 nan 3.960 nan 0.000 0.211 28 G HA3 -0.384 nan 3.960 nan 0.000 0.211 28 G C 0.993 175.940 174.900 0.079 0.000 1.077 28 G CA 0.265 45.394 45.100 0.047 0.000 0.649 28 G HN -0.030 8.289 8.290 0.049 0.000 0.511 29 E N 1.501 121.775 120.200 0.123 0.000 2.236 29 E HA -0.461 nan 4.350 nan 0.000 0.205 29 E C 1.442 178.157 176.600 0.191 0.000 1.028 29 E CA 2.777 59.291 56.400 0.190 0.000 0.827 29 E CB -0.362 29.496 29.700 0.264 0.000 0.735 29 E HN 0.420 8.842 8.360 0.102 0.000 0.470 30 M N -1.134 118.567 119.600 0.168 0.000 2.067 30 M HA -0.233 nan 4.480 nan 0.000 0.260 30 M C 1.592 177.846 176.300 -0.077 0.000 1.069 30 M CA 3.213 58.480 55.300 -0.056 0.000 1.117 30 M CB -0.749 31.815 32.600 -0.061 0.000 1.334 30 M HN -0.261 8.120 8.290 0.216 0.038 0.407 31 T N 2.054 116.587 114.554 -0.035 0.000 2.720 31 T HA -0.376 nan 4.350 nan 0.000 0.268 31 T C 2.500 177.164 174.700 -0.059 0.000 1.037 31 T CA 4.635 66.703 62.100 -0.052 0.000 1.144 31 T CB -1.006 67.846 68.868 -0.027 0.000 0.864 31 T HN -0.328 7.911 8.240 -0.002 0.000 0.444 32 Q N 1.337 121.121 119.800 -0.026 0.000 2.119 32 Q HA -0.306 nan 4.340 nan 0.000 0.201 32 Q C 2.183 178.137 176.000 -0.077 0.000 0.972 32 Q CA 3.204 58.990 55.803 -0.028 0.000 0.847 32 Q CB -0.391 28.361 28.738 0.023 0.000 0.903 32 Q HN -0.487 7.786 8.270 0.005 0.000 0.433 33 L N 0.608 121.781 121.223 -0.085 0.000 1.973 33 L HA -0.346 nan 4.340 nan 0.000 0.208 33 L C 1.653 178.393 176.870 -0.216 0.000 1.073 33 L CA 3.320 58.074 54.840 -0.144 0.000 0.746 33 L CB -0.005 41.967 42.059 -0.145 0.000 0.891 33 L HN -0.189 7.925 8.230 -0.048 0.087 0.433 34 L N -2.434 118.650 121.223 -0.232 0.000 2.079 34 L HA -0.559 nan 4.340 nan 0.000 0.210 34 L C 2.043 178.749 176.870 -0.273 0.000 1.081 34 L CA 3.332 57.992 54.840 -0.300 0.000 0.752 34 L CB -0.729 41.170 42.059 -0.265 0.000 0.896 34 L HN 0.404 8.518 8.230 -0.194 0.000 0.433 35 N N -0.481 118.104 118.700 -0.193 0.000 2.036 35 N HA -0.432 nan 4.740 nan 0.000 0.195 35 N C 2.236 177.650 175.510 -0.161 0.000 1.037 35 N CA 3.950 56.907 53.050 -0.155 0.000 0.855 35 N CB -0.149 38.277 38.487 -0.101 0.000 1.033 35 N HN 0.166 8.343 8.380 -0.161 0.106 0.423 36 S N 1.030 116.628 115.700 -0.170 0.000 2.368 36 S HA -0.379 nan 4.470 nan 0.000 0.225 36 S C 1.828 176.294 174.600 -0.223 0.000 1.030 36 S CA 3.319 61.413 58.200 -0.178 0.000 0.999 36 S CB 0.052 63.140 63.200 -0.187 0.000 0.844 36 S HN -0.131 8.014 8.310 -0.161 0.067 0.459 37 L N 1.981 123.022 121.223 -0.303 0.000 1.976 37 L HA -0.341 nan 4.340 nan 0.000 0.209 37 L C 1.331 178.018 176.870 -0.305 0.000 1.071 37 L CA 3.403 58.006 54.840 -0.395 0.000 0.746 37 L CB -0.189 41.518 42.059 -0.588 0.000 0.890 37 L HN -0.024 7.814 8.230 -0.306 0.209 0.432 38 C N -2.118 117.001 119.300 -0.301 0.000 2.396 38 C HA -0.514 nan 4.460 nan 0.000 0.277 38 C C 2.164 177.165 174.990 0.017 0.000 1.231 38 C CA 4.384 63.299 59.018 -0.172 0.000 1.775 38 C CB -2.282 25.331 27.740 -0.212 0.000 2.036 38 C HN 0.250 8.266 8.230 -0.356 0.000 0.484 39 T N 0.787 115.318 114.554 -0.038 0.000 2.777 39 T HA -0.282 nan 4.350 nan 0.000 0.266 39 T C 1.417 176.105 174.700 -0.021 0.000 1.040 39 T CA 5.273 67.364 62.100 -0.015 0.000 1.141 39 T CB -0.554 68.285 68.868 -0.049 0.000 0.868 39 T HN -0.332 7.851 8.240 -0.094 0.000 0.444 40 A N 1.156 123.937 122.820 -0.065 0.000 1.933 40 A HA -0.181 nan 4.320 nan 0.000 0.218 40 A C 1.814 179.407 177.584 0.015 0.000 1.175 40 A CA 3.157 55.159 52.037 -0.059 0.000 0.628 40 A CB -0.947 17.976 19.000 -0.128 0.000 0.814 40 A HN -0.321 7.763 8.150 -0.110 0.000 0.444 41 V N -0.981 118.973 119.914 0.066 0.000 2.427 41 V HA -0.495 nan 4.120 nan 0.000 0.248 41 V C 2.204 178.454 176.094 0.260 0.000 1.051 41 V CA 4.559 66.999 62.300 0.233 0.000 1.048 41 V CB -1.133 30.845 31.823 0.259 0.000 0.666 41 V HN -0.178 7.912 8.190 0.002 0.101 0.456 42 K N -0.499 120.010 120.400 0.180 0.000 2.057 42 K HA -0.347 nan 4.320 nan 0.000 0.206 42 K C 1.990 178.612 176.600 0.036 0.000 1.050 42 K CA 3.856 60.189 56.287 0.076 0.000 0.935 42 K CB -0.305 32.214 32.500 0.031 0.000 0.715 42 K HN 0.340 8.693 8.250 0.172 0.000 0.439 43 A N -0.651 122.182 122.820 0.020 0.000 1.968 43 A HA -0.143 nan 4.320 nan 0.000 0.217 43 A C 2.272 179.836 177.584 -0.034 0.000 1.169 43 A CA 2.930 54.959 52.037 -0.013 0.000 0.638 43 A CB -0.777 18.210 19.000 -0.022 0.000 0.812 43 A HN -0.275 7.893 8.150 0.028 0.000 0.446 44 I N -1.171 119.382 120.570 -0.030 0.000 2.286 44 I HA -0.491 nan 4.170 nan 0.000 0.245 44 I C 1.654 177.627 176.117 -0.240 0.000 1.104 44 I CA 4.029 65.239 61.300 -0.149 0.000 1.397 44 I CB -0.221 37.676 38.000 -0.171 0.000 1.072 44 I HN 0.376 8.505 8.210 0.024 0.095 0.417 45 S N 0.157 115.832 115.700 -0.042 0.000 2.365 45 S HA -0.418 nan 4.470 nan 0.000 0.225 45 S C 2.398 176.983 174.600 -0.024 0.000 1.039 45 S CA 4.332 62.575 58.200 0.071 0.000 1.033 45 S CB -0.189 63.149 63.200 0.229 0.000 0.887 45 S HN 0.247 8.527 8.310 0.127 0.107 0.447 46 T N 3.246 117.784 114.554 -0.027 0.000 2.746 46 T HA -0.295 nan 4.350 nan 0.000 0.267 46 T C 1.457 176.122 174.700 -0.058 0.000 1.039 46 T CA 4.445 66.522 62.100 -0.037 0.000 1.142 46 T CB -0.406 68.442 68.868 -0.033 0.000 0.866 46 T HN -0.018 8.216 8.240 -0.011 0.000 0.444 47 A N 0.446 123.217 122.820 -0.082 0.000 1.940 47 A HA -0.197 nan 4.320 nan 0.000 0.219 47 A C 2.257 179.788 177.584 -0.088 0.000 1.176 47 A CA 2.884 54.871 52.037 -0.083 0.000 0.631 47 A CB -0.795 18.146 19.000 -0.098 0.000 0.814 47 A HN -0.207 7.808 8.150 -0.089 0.082 0.446 48 V N -0.583 119.255 119.914 -0.126 0.000 2.273 48 V HA -0.251 nan 4.120 nan 0.000 0.242 48 V C 2.015 178.075 176.094 -0.056 0.000 1.035 48 V CA 3.686 65.919 62.300 -0.112 0.000 1.013 48 V CB -0.547 31.158 31.823 -0.198 0.000 0.652 48 V HN -0.162 7.904 8.190 -0.163 0.026 0.452 49 R N 1.312 121.790 120.500 -0.038 0.000 2.388 49 R HA -0.267 nan 4.340 nan 0.000 0.233 49 R C 0.552 176.842 176.300 -0.017 0.000 1.156 49 R CA 1.842 57.934 56.100 -0.014 0.000 1.036 49 R CB -0.487 29.808 30.300 -0.008 0.000 0.847 49 R HN -0.014 8.228 8.270 -0.047 0.000 0.483 50 K N -6.305 114.081 120.400 -0.024 0.000 3.099 50 K HA 0.098 nan 4.320 nan 0.000 0.197 50 K C -1.340 175.246 176.600 -0.023 0.000 1.114 50 K CA -0.975 55.299 56.287 -0.020 0.000 1.024 50 K CB -0.328 32.161 32.500 -0.019 0.000 0.711 50 K HN -0.721 7.432 8.250 -0.033 0.077 0.432 51 A N 0.456 123.260 122.820 -0.027 0.000 2.362 51 A HA 0.104 nan 4.320 nan 0.000 0.276 51 A C -0.191 177.382 177.584 -0.018 0.000 1.153 51 A CA 0.748 52.768 52.037 -0.028 0.000 0.813 51 A CB -0.432 18.547 19.000 -0.035 0.000 1.081 51 A HN 0.355 8.423 8.150 -0.027 0.065 0.507 52 G N 3.720 112.511 108.800 -0.016 0.000 2.970 52 G HA2 -0.223 nan 3.960 nan 0.000 0.249 52 G HA3 -0.223 nan 3.960 nan 0.000 0.249 52 G C -1.183 173.711 174.900 -0.010 0.000 1.113 52 G CA -0.331 44.762 45.100 -0.011 0.000 1.119 52 G HN 0.355 8.635 8.290 -0.017 0.000 0.552 69 Q N -0.811 118.986 119.800 -0.004 0.000 2.007 69 Q HA -0.341 nan 4.340 nan 0.000 0.214 69 Q C 2.023 178.020 176.000 -0.004 0.000 1.031 69 Q CA 2.667 58.467 55.803 -0.004 0.000 0.886 69 Q CB -0.414 28.322 28.738 -0.003 0.000 0.992 69 Q HN 0.369 8.637 8.270 -0.003 0.000 0.415 70 V N -1.971 117.942 119.914 -0.002 0.000 2.295 70 V HA -0.273 nan 4.120 nan 0.000 0.246 70 V C 1.163 177.256 176.094 -0.002 0.000 1.049 70 V CA 2.723 65.022 62.300 -0.001 0.000 1.024 70 V CB -0.352 31.472 31.823 0.001 0.000 0.648 70 V HN 0.289 8.479 8.190 -0.002 0.000 0.447 71 K N -1.748 118.651 120.400 -0.002 0.000 1.980 71 K HA -0.190 nan 4.320 nan 0.000 0.208 71 K C 1.784 178.381 176.600 -0.005 0.000 1.043 71 K CA 1.532 57.818 56.287 -0.002 0.000 0.938 71 K CB -0.492 32.007 32.500 -0.002 0.000 0.724 71 K HN -0.351 7.897 8.250 -0.002 0.000 0.438 72 K N -1.151 119.245 120.400 -0.006 0.000 6.893 72 K HA -0.482 nan 4.320 nan 0.000 0.417 72 K C 1.748 178.341 176.600 -0.012 0.000 0.669 72 K CA 2.861 59.142 56.287 -0.009 0.000 1.404 72 K CB -0.718 31.776 32.500 -0.010 0.000 1.255 72 K HN -0.293 7.954 8.250 -0.005 0.000 0.870 73 L N -1.682 119.531 121.223 -0.017 0.000 2.017 73 L HA -0.270 nan 4.340 nan 0.000 0.208 73 L C 1.160 178.017 176.870 -0.022 0.000 1.073 73 L CA 3.414 58.238 54.840 -0.027 0.000 0.745 73 L CB -0.652 41.386 42.059 -0.036 0.000 0.894 73 L HN 0.200 8.366 8.230 -0.015 0.055 0.432 74 D N -1.541 118.853 120.400 -0.011 0.000 2.123 74 D HA -0.306 nan 4.640 nan 0.000 0.196 74 D C 2.246 178.551 176.300 0.010 0.000 0.992 74 D CA 2.843 56.845 54.000 0.002 0.000 0.833 74 D CB -1.686 39.118 40.800 0.007 0.000 0.954 74 D HN -0.268 8.097 8.370 -0.009 0.000 0.455 75 V N 1.411 121.327 119.914 0.003 0.000 2.219 75 V HA -0.406 nan 4.120 nan 0.000 0.248 75 V C 1.887 177.985 176.094 0.007 0.000 1.053 75 V CA 3.751 66.054 62.300 0.005 0.000 1.009 75 V CB -0.391 31.432 31.823 -0.001 0.000 0.636 75 V HN -0.741 7.448 8.190 -0.001 0.000 0.445 76 L N -2.132 119.089 121.223 -0.003 0.000 2.034 76 L HA -0.628 nan 4.340 nan 0.000 0.217 76 L C 1.930 178.797 176.870 -0.006 0.000 1.077 76 L CA 3.709 58.544 54.840 -0.009 0.000 0.769 76 L CB -0.129 41.917 42.059 -0.021 0.000 0.890 76 L HN 0.105 8.331 8.230 -0.008 0.000 0.435 77 S N -1.287 114.411 115.700 -0.003 0.000 2.355 77 S HA -0.445 nan 4.470 nan 0.000 0.222 77 S C 1.914 176.545 174.600 0.051 0.000 1.031 77 S CA 3.609 61.812 58.200 0.006 0.000 0.993 77 S CB -0.339 62.863 63.200 0.004 0.000 0.859 77 S HN 0.042 8.346 8.310 -0.008 0.001 0.453 78 N N 1.694 120.444 118.700 0.083 0.000 2.018 78 N HA -0.344 nan 4.740 nan 0.000 0.196 78 N C 1.731 177.312 175.510 0.118 0.000 1.043 78 N CA 3.196 56.338 53.050 0.153 0.000 0.856 78 N CB -0.147 38.388 38.487 0.080 0.000 1.042 78 N HN 0.007 8.220 8.380 0.053 0.199 0.423 79 D N -0.089 120.344 120.400 0.055 0.000 2.221 79 D HA -0.259 nan 4.640 nan 0.000 0.204 79 D C 2.759 179.062 176.300 0.005 0.000 0.982 79 D CA 3.388 57.406 54.000 0.029 0.000 0.857 79 D CB -0.266 40.541 40.800 0.012 0.000 0.934 79 D HN -0.068 8.327 8.370 0.041 0.000 0.475 80 L N -0.688 120.530 121.223 -0.008 0.000 2.240 80 L HA -0.175 nan 4.340 nan 0.000 0.211 80 L C 1.733 178.555 176.870 -0.080 0.000 1.106 80 L CA 2.541 57.357 54.840 -0.040 0.000 0.793 80 L CB 0.053 42.086 42.059 -0.043 0.000 0.927 80 L HN -0.117 7.905 8.230 0.001 0.208 0.446 81 V N 0.669 120.527 119.914 -0.094 0.000 2.446 81 V HA -0.391 nan 4.120 nan 0.000 0.244 81 V C 1.763 177.735 176.094 -0.204 0.000 1.039 81 V CA 4.399 66.542 62.300 -0.262 0.000 1.045 81 V CB -0.621 30.882 31.823 -0.534 0.000 0.681 81 V HN 0.004 8.077 8.190 -0.023 0.103 0.459 82 I N 0.180 120.741 120.570 -0.014 0.000 2.127 82 I HA -0.672 nan 4.170 nan 0.000 0.241 82 I C 1.382 177.472 176.117 -0.044 0.000 1.075 82 I CA 4.782 66.098 61.300 0.027 0.000 1.334 82 I CB -0.359 37.695 38.000 0.090 0.000 1.040 82 I HN 0.380 8.635 8.210 0.074 0.000 0.405 83 N N -1.127 117.544 118.700 -0.049 0.000 2.244 83 N HA -0.239 nan 4.740 nan 0.000 0.183 83 N C 2.349 177.797 175.510 -0.104 0.000 1.016 83 N CA 2.949 55.959 53.050 -0.067 0.000 0.866 83 N CB -0.542 37.914 38.487 -0.051 0.000 0.980 83 N HN -0.548 7.813 8.380 -0.031 0.000 0.430 84 V N 1.204 121.044 119.914 -0.123 0.000 2.379 84 V HA -0.299 nan 4.120 nan 0.000 0.245 84 V C 1.309 177.294 176.094 -0.182 0.000 1.044 84 V CA 3.558 65.768 62.300 -0.151 0.000 1.036 84 V CB -0.314 31.415 31.823 -0.158 0.000 0.664 84 V HN -0.520 7.599 8.190 -0.118 0.000 0.453 85 L N -2.461 118.647 121.223 -0.191 0.000 2.109 85 L HA -0.469 nan 4.340 nan 0.000 0.207 85 L C 2.158 178.933 176.870 -0.158 0.000 1.086 85 L CA 2.973 57.703 54.840 -0.185 0.000 0.760 85 L CB -0.401 41.545 42.059 -0.188 0.000 0.910 85 L HN 0.095 8.210 8.230 -0.191 0.000 0.437 86 K N -0.766 119.551 120.400 -0.138 0.000 2.063 86 K HA -0.358 nan 4.320 nan 0.000 0.208 86 K C 1.916 178.340 176.600 -0.293 0.000 1.048 86 K CA 3.327 59.525 56.287 -0.149 0.000 0.928 86 K CB -0.285 32.155 32.500 -0.099 0.000 0.713 86 K HN 0.233 8.414 8.250 -0.116 0.000 0.442 87 S N -3.661 111.841 115.700 -0.330 0.000 2.474 87 S HA -0.104 nan 4.470 nan 0.000 0.235 87 S C -0.311 173.791 174.600 -0.829 0.000 0.997 87 S CA 1.787 59.669 58.200 -0.531 0.000 0.949 87 S CB 0.111 63.128 63.200 -0.306 0.000 0.766 87 S HN -0.523 7.643 8.310 -0.240 0.000 0.517 88 S N 2.016 117.413 115.700 -0.504 0.000 2.537 88 S HA 0.090 nan 4.470 nan 0.000 0.275 88 S C -0.514 173.865 174.600 -0.368 0.000 1.272 88 S CA -0.655 57.337 58.200 -0.347 0.000 1.050 88 S CB 0.469 63.576 63.200 -0.154 0.000 0.961 88 S HN -0.790 7.251 8.310 -0.361 0.053 0.496 89 F N 5.183 125.132 119.950 -0.002 0.000 2.606 89 F HA -0.008 nan 4.527 nan 0.000 0.347 89 F C -1.082 174.727 175.800 0.015 0.000 1.207 89 F CA 0.176 58.178 58.000 0.002 0.000 1.306 89 F CB -2.030 36.968 39.000 -0.005 0.000 1.657 89 F HN -0.035 8.407 8.300 0.236 0.000 0.606 90 A N 0.212 123.094 122.820 0.104 0.000 2.425 90 A HA 0.240 nan 4.320 nan 0.000 0.201 90 A C -1.463 176.209 177.584 0.146 0.000 1.431 90 A CA 0.024 52.144 52.037 0.139 0.000 1.066 90 A CB 2.412 21.507 19.000 0.160 0.000 1.318 90 A HN 0.141 8.258 8.150 0.026 0.048 0.534 91 T N -1.709 112.895 114.554 0.083 0.000 2.910 91 T HA 0.602 nan 4.350 nan 0.000 0.279 91 T C -1.171 173.571 174.700 0.070 0.000 0.989 91 T CA -1.086 61.071 62.100 0.094 0.000 0.968 91 T CB 2.322 71.216 68.868 0.042 0.000 1.135 91 T HN -0.560 7.702 8.240 0.037 0.000 0.562 92 C N -2.732 116.611 119.300 0.073 0.000 4.914 92 C HA 0.508 nan 4.460 nan 0.000 0.505 92 C C -1.358 173.663 174.990 0.053 0.000 1.350 92 C CA 0.526 59.575 59.018 0.053 0.000 2.421 92 C CB 1.783 29.547 27.740 0.040 0.000 3.334 92 C HN 0.144 8.431 8.230 0.094 0.000 0.512 93 V N 1.528 121.484 119.914 0.070 0.000 2.760 93 V HA 0.697 nan 4.120 nan 0.000 0.309 93 V C -2.567 173.580 176.094 0.089 0.000 1.077 93 V CA -0.162 62.178 62.300 0.066 0.000 0.910 93 V CB 3.254 35.117 31.823 0.066 0.000 1.008 93 V HN -0.710 7.533 8.190 0.089 0.000 0.424 94 L N 4.814 126.086 121.223 0.081 0.000 2.408 94 L HA 0.810 nan 4.340 nan 0.000 0.268 94 L C -1.820 175.075 176.870 0.042 0.000 0.986 94 L CA -0.847 54.066 54.840 0.120 0.000 0.820 94 L CB 3.904 46.060 42.059 0.161 0.000 1.303 94 L HN 0.327 8.592 8.230 0.058 0.000 0.411 95 V N 2.559 122.451 119.914 -0.037 0.000 2.577 95 V HA 0.384 nan 4.120 nan 0.000 0.303 95 V C -1.487 174.253 176.094 -0.590 0.000 1.042 95 V CA -0.782 61.388 62.300 -0.217 0.000 0.872 95 V CB 3.083 34.826 31.823 -0.133 0.000 0.998 95 V HN 0.585 8.798 8.190 0.038 0.000 0.423 96 T N 5.538 119.696 114.554 -0.660 0.000 2.916 96 T HA 0.537 nan 4.350 nan 0.000 0.292 96 T C 0.447 174.765 174.700 -0.636 0.000 1.055 96 T CA -0.968 60.571 62.100 -0.936 0.000 1.009 96 T CB 3.351 71.769 68.868 -0.750 0.000 1.118 96 T HN -0.028 7.963 8.240 -0.416 0.000 0.497 97 E N 4.453 124.261 120.200 -0.652 0.000 2.033 97 E HA -0.321 nan 4.350 nan 0.000 0.199 97 E C 0.568 177.150 176.600 -0.030 0.000 1.011 97 E CA 3.267 59.548 56.400 -0.197 0.000 0.815 97 E CB -0.026 29.597 29.700 -0.128 0.000 0.755 97 E HN 0.565 8.438 8.360 -0.812 0.000 0.451 98 E N -3.159 116.976 120.200 -0.107 0.000 2.273 98 E HA -0.211 nan 4.350 nan 0.000 0.198 98 E C -0.352 176.230 176.600 -0.030 0.000 1.002 98 E CA 1.882 58.246 56.400 -0.059 0.000 0.828 98 E CB -0.034 29.630 29.700 -0.060 0.000 0.747 98 E HN 0.287 8.554 8.360 -0.154 0.000 0.491 99 D N -1.112 119.277 120.400 -0.019 0.000 2.217 99 D HA 0.171 nan 4.640 nan 0.000 0.243 99 D C 0.140 176.509 176.300 0.115 0.000 1.054 99 D CA -0.784 53.225 54.000 0.015 0.000 0.838 99 D CB 2.068 42.856 40.800 -0.021 0.000 1.162 99 D HN -0.857 7.335 8.370 -0.041 0.154 0.472 100 K N 4.054 124.497 120.400 0.072 0.000 2.160 100 K HA -0.311 nan 4.320 nan 0.000 0.206 100 K C -1.674 175.032 176.600 0.177 0.000 1.047 100 K CA 2.088 58.423 56.287 0.080 0.000 0.930 100 K CB 0.322 32.836 32.500 0.024 0.000 0.720 100 K HN 0.816 9.086 8.250 0.033 0.000 0.450 101 N N -5.030 113.742 118.700 0.120 0.000 2.708 101 N HA 0.076 nan 4.740 nan 0.000 0.257 101 N C -2.132 173.395 175.510 0.029 0.000 1.373 101 N CA -1.211 51.888 53.050 0.082 0.000 0.843 101 N CB 2.563 41.085 38.487 0.058 0.000 1.503 101 N HN -0.799 7.593 8.380 0.082 0.037 0.504 102 A N -0.528 122.294 122.820 0.003 0.000 2.577 102 A HA 0.023 nan 4.320 nan 0.000 0.233 102 A C -0.877 176.711 177.584 0.007 0.000 1.076 102 A CA 1.195 53.228 52.037 -0.008 0.000 0.767 102 A CB 0.544 19.545 19.000 0.002 0.000 1.017 102 A HN 0.375 8.528 8.150 0.006 0.000 0.511 103 I N -2.848 117.730 120.570 0.013 0.000 2.433 103 I HA 0.389 nan 4.170 nan 0.000 0.292 103 I C -1.672 174.462 176.117 0.028 0.000 1.001 103 I CA -1.047 60.266 61.300 0.021 0.000 1.119 103 I CB 2.840 40.855 38.000 0.025 0.000 1.289 103 I HN 0.084 8.301 8.210 0.012 0.000 0.438 104 I N 6.336 126.921 120.570 0.024 0.000 2.315 104 I HA 0.145 nan 4.170 nan 0.000 0.291 104 I C -0.242 175.890 176.117 0.026 0.000 1.006 104 I CA -2.183 59.133 61.300 0.026 0.000 1.265 104 I CB -0.742 37.270 38.000 0.021 0.000 1.387 104 I HN 0.058 8.281 8.210 0.021 0.000 0.475 105 V N 8.892 128.824 119.914 0.029 0.000 2.585 105 V HA -0.122 nan 4.120 nan 0.000 0.296 105 V C 0.017 176.128 176.094 0.029 0.000 1.035 105 V CA 0.638 62.953 62.300 0.025 0.000 1.084 105 V CB 0.525 32.363 31.823 0.026 0.000 0.953 105 V HN 0.545 8.625 8.190 0.034 0.130 0.483 106 E N 7.418 127.635 120.200 0.028 0.000 2.442 106 E HA -0.032 nan 4.350 nan 0.000 0.262 106 E C -0.334 176.293 176.600 0.044 0.000 1.004 106 E CA -0.283 56.136 56.400 0.032 0.000 0.928 106 E CB -0.635 29.084 29.700 0.032 0.000 0.937 106 E HN 0.220 8.594 8.360 0.022 0.000 0.446 107 P HA -0.260 nan 4.420 nan 0.000 0.216 107 P C 1.136 178.467 177.300 0.051 0.000 1.150 107 P CA 2.912 66.033 63.100 0.036 0.000 0.843 107 P CB -0.056 31.658 31.700 0.023 0.000 0.787 108 E N -1.011 119.226 120.200 0.062 0.000 2.208 108 E HA -0.151 nan 4.350 nan 0.000 0.193 108 E C 1.082 177.783 176.600 0.168 0.000 0.988 108 E CA 2.094 58.541 56.400 0.077 0.000 0.828 108 E CB -1.162 28.580 29.700 0.069 0.000 0.763 108 E HN 0.617 8.994 8.360 0.055 0.016 0.478 109 K N -2.137 118.386 120.400 0.205 0.000 2.372 109 K HA 0.138 nan 4.320 nan 0.000 0.200 109 K C -0.796 175.939 176.600 0.224 0.000 1.022 109 K CA -0.812 55.681 56.287 0.344 0.000 1.125 109 K CB 0.646 33.230 32.500 0.140 0.000 0.855 109 K HN -0.261 7.927 8.250 0.130 0.140 0.524 110 R N -1.195 119.391 120.500 0.142 0.000 2.679 110 R HA -0.056 nan 4.340 nan 0.000 0.269 110 R C 0.250 176.608 176.300 0.097 0.000 1.076 110 R CA 1.018 57.172 56.100 0.090 0.000 1.160 110 R CB 0.818 31.149 30.300 0.052 0.000 1.054 110 R HN -0.933 7.348 8.270 0.127 0.066 0.507 111 G N -0.257 108.578 108.800 0.058 0.000 2.749 111 G HA2 0.359 nan 3.960 nan 0.000 0.300 111 G HA3 0.359 nan 3.960 nan 0.000 0.300 111 G C -1.868 173.003 174.900 -0.049 0.000 1.352 111 G CA -0.056 45.059 45.100 0.025 0.000 0.789 111 G HN 0.027 8.346 8.290 0.047 0.000 0.509 112 K N -2.917 117.368 120.400 -0.192 0.000 2.458 112 K HA 0.094 nan 4.320 nan 0.000 0.194 112 K C -0.877 175.511 176.600 -0.354 0.000 1.024 112 K CA 0.960 57.050 56.287 -0.329 0.000 1.108 112 K CB 0.594 32.786 32.500 -0.514 0.000 0.846 112 K HN 0.008 8.402 8.250 -0.211 -0.270 0.518 113 Y N -1.807 118.515 120.300 0.035 0.000 2.446 113 Y HA 0.373 nan 4.550 nan 0.000 0.338 113 Y C -1.857 174.079 175.900 0.061 0.000 1.055 113 Y CA -1.261 56.866 58.100 0.046 0.000 1.101 113 Y CB 2.919 41.393 38.460 0.022 0.000 1.221 113 Y HN -0.190 7.981 8.280 0.070 0.152 0.460 114 V N 1.587 121.694 119.914 0.322 0.000 2.417 114 V HA 0.503 nan 4.120 nan 0.000 0.291 114 V C -1.677 174.541 176.094 0.206 0.000 1.024 114 V CA -0.778 61.666 62.300 0.241 0.000 0.861 114 V CB 1.293 33.279 31.823 0.272 0.000 0.985 114 V HN 0.637 8.961 8.190 0.415 0.115 0.436 115 V N 7.228 127.246 119.914 0.174 0.000 2.588 115 V HA 0.666 nan 4.120 nan 0.000 0.304 115 V C -1.519 174.719 176.094 0.241 0.000 1.042 115 V CA -1.490 60.914 62.300 0.173 0.000 0.877 115 V CB 3.338 35.240 31.823 0.131 0.000 0.996 115 V HN 0.041 8.333 8.190 0.169 0.000 0.425 116 C N 6.541 125.977 119.300 0.227 0.000 2.382 116 C HA 1.045 nan 4.460 nan 0.000 0.327 116 C C -1.621 173.545 174.990 0.294 0.000 1.250 116 C CA -1.743 57.387 59.018 0.186 0.000 1.707 116 C CB 1.077 28.937 27.740 0.200 0.000 2.272 116 C HN 0.439 8.774 8.230 0.175 0.000 0.506 117 F N 0.850 120.790 119.950 -0.016 0.000 2.719 117 F HA 0.547 nan 4.527 nan 0.000 0.309 117 F C -3.192 172.526 175.800 -0.137 0.000 1.138 117 F CA -1.479 56.534 58.000 0.021 0.000 0.943 117 F CB 2.406 41.442 39.000 0.060 0.000 1.304 117 F HN 0.897 8.903 8.300 -0.490 0.000 0.445 118 D N 1.107 121.572 120.400 0.107 0.000 2.414 118 D HA 0.523 nan 4.640 nan 0.000 0.232 118 D C -0.844 175.602 176.300 0.243 0.000 1.070 118 D CA -3.612 50.385 54.000 -0.005 0.000 0.839 118 D CB 2.743 43.618 40.800 0.126 0.000 1.079 118 D HN 0.210 8.771 8.370 0.317 0.000 0.521 119 P HA -0.080 nan 4.420 nan 0.000 0.217 119 P C -1.433 175.983 177.300 0.192 0.000 1.150 119 P CA 1.826 65.121 63.100 0.324 0.000 0.832 119 P CB 0.794 32.677 31.700 0.305 0.000 0.787 120 L N -3.014 118.285 121.223 0.126 0.000 2.448 120 L HA 0.256 nan 4.340 nan 0.000 0.257 120 L C -2.597 174.325 176.870 0.087 0.000 1.504 120 L CA -0.466 54.437 54.840 0.104 0.000 0.852 120 L CB 1.408 43.489 42.059 0.037 0.000 1.051 120 L HN -0.859 7.587 8.230 0.098 -0.157 0.518 121 D N 5.051 125.512 120.400 0.101 0.000 2.458 121 D HA -0.052 nan 4.640 nan 0.000 0.243 121 D C 0.115 176.446 176.300 0.051 0.000 1.146 121 D CA 1.387 55.428 54.000 0.067 0.000 0.877 121 D CB 1.047 41.880 40.800 0.055 0.000 1.176 121 D HN 0.047 8.497 8.370 0.134 0.000 0.461 122 G N 4.704 113.526 108.800 0.037 0.000 2.279 122 G HA2 -0.432 nan 3.960 nan 0.000 0.223 122 G HA3 -0.432 nan 3.960 nan 0.000 0.223 122 G C -0.174 174.743 174.900 0.028 0.000 1.015 122 G CA 0.246 45.364 45.100 0.029 0.000 0.621 122 G HN 0.244 8.556 8.290 0.037 0.000 0.506 123 S N 1.725 117.442 115.700 0.029 0.000 2.426 123 S HA -0.421 nan 4.470 nan 0.000 0.332 123 S C 1.145 175.752 174.600 0.011 0.000 1.213 123 S CA 2.184 60.394 58.200 0.015 0.000 1.436 123 S CB -0.135 63.074 63.200 0.015 0.000 1.351 123 S HN -0.091 8.039 8.310 0.038 0.202 0.474 124 S N 3.583 119.292 115.700 0.015 0.000 3.170 124 S HA 0.150 nan 4.470 nan 0.000 0.257 124 S C -1.323 173.289 174.600 0.020 0.000 1.284 124 S CA 0.564 58.772 58.200 0.014 0.000 0.973 124 S CB -0.343 62.865 63.200 0.013 0.000 1.330 124 S HN 0.021 8.342 8.310 0.019 0.000 0.493 125 N N 3.226 121.936 118.700 0.017 0.000 3.129 125 N HA 0.012 nan 4.740 nan 0.000 0.176 125 N C -1.101 174.418 175.510 0.015 0.000 1.187 125 N CA 1.003 54.064 53.050 0.019 0.000 2.362 125 N CB 0.808 39.310 38.487 0.025 0.000 1.270 125 N HN -0.009 8.297 8.380 0.013 0.082 0.730 126 I N -5.961 114.615 120.570 0.010 0.000 4.018 126 I HA 0.148 nan 4.170 nan 0.000 0.337 126 I C 0.181 176.301 176.117 0.005 0.000 1.327 126 I CA 0.621 61.926 61.300 0.008 0.000 1.100 126 I CB 0.349 38.349 38.000 -0.001 0.000 1.025 126 I HN -0.674 7.541 8.210 0.007 0.000 0.396 127 D N 2.716 123.120 120.400 0.005 0.000 2.149 127 D HA -0.283 nan 4.640 nan 0.000 0.198 127 D C 0.631 176.935 176.300 0.008 0.000 0.990 127 D CA 2.255 56.258 54.000 0.005 0.000 0.839 127 D CB -0.719 40.085 40.800 0.006 0.000 0.948 127 D HN 0.042 8.416 8.370 0.006 0.000 0.460 128 C N -3.208 116.099 119.300 0.010 0.000 2.449 128 C HA 0.161 nan 4.460 nan 0.000 0.322 128 C C 0.090 175.087 174.990 0.013 0.000 1.309 128 C CA -1.022 58.003 59.018 0.012 0.000 1.657 128 C CB -1.320 26.429 27.740 0.014 0.000 1.718 128 C HN -0.438 7.799 8.230 0.011 0.000 0.596 129 L N -1.746 119.485 121.223 0.013 0.000 3.858 129 L HA -0.401 nan 4.340 nan 0.000 0.425 129 L C 0.007 176.890 176.870 0.021 0.000 1.177 129 L CA 0.741 55.590 54.840 0.016 0.000 0.943 129 L CB -2.593 39.475 42.059 0.015 0.000 1.861 129 L HN -0.473 7.550 8.230 0.010 0.214 0.985 130 V N -1.209 118.717 119.914 0.020 0.000 2.614 130 V HA 0.020 nan 4.120 nan 0.000 0.291 130 V C 0.729 176.842 176.094 0.032 0.000 1.049 130 V CA 0.050 62.362 62.300 0.020 0.000 1.038 130 V CB 1.237 33.067 31.823 0.012 0.000 0.980 130 V HN -0.324 7.854 8.190 0.018 0.023 0.481 131 S N 7.228 122.948 115.700 0.033 0.000 2.546 131 S HA 0.060 nan 4.470 nan 0.000 0.290 131 S C -0.742 173.890 174.600 0.053 0.000 1.262 131 S CA 0.931 59.160 58.200 0.050 0.000 1.083 131 S CB 0.308 63.528 63.200 0.033 0.000 0.859 131 S HN 0.061 8.386 8.310 0.025 0.000 0.495 132 I N -0.647 119.996 120.570 0.121 0.000 3.654 132 I HA 0.877 nan 4.170 nan 0.000 0.278 132 I C -1.536 174.729 176.117 0.247 0.000 1.193 132 I CA -2.264 59.129 61.300 0.156 0.000 1.087 132 I CB 2.759 40.855 38.000 0.161 0.000 1.372 132 I HN -0.129 8.185 8.210 0.172 0.000 0.507 133 G N -3.039 105.946 108.800 0.309 0.000 2.489 133 G HA2 0.181 nan 3.960 nan 0.000 0.291 133 G HA3 0.181 nan 3.960 nan 0.000 0.291 133 G C -2.824 172.281 174.900 0.343 0.000 1.487 133 G CA 0.454 45.735 45.100 0.301 0.000 0.795 133 G HN -0.555 7.874 8.290 0.232 0.000 0.513 134 T N 2.591 117.362 114.554 0.362 0.000 2.794 134 T HA 0.701 nan 4.350 nan 0.000 0.280 134 T C -0.957 173.929 174.700 0.309 0.000 0.987 134 T CA -0.200 62.100 62.100 0.333 0.000 0.993 134 T CB 0.930 70.008 68.868 0.351 0.000 0.939 134 T HN -0.077 8.334 8.240 0.286 0.000 0.449 135 I N 5.078 125.820 120.570 0.287 0.000 2.530 135 I HA 1.005 nan 4.170 nan 0.000 0.297 135 I C -1.943 174.334 176.117 0.268 0.000 1.011 135 I CA -1.375 60.052 61.300 0.211 0.000 1.107 135 I CB 2.729 40.803 38.000 0.124 0.000 1.285 135 I HN 0.446 8.829 8.210 0.287 0.000 0.436 136 F N 2.194 122.205 119.950 0.101 0.000 2.619 136 F HA 0.890 nan 4.527 nan 0.000 0.308 136 F C -2.222 173.556 175.800 -0.036 0.000 1.097 136 F CA -2.425 55.615 58.000 0.066 0.000 0.953 136 F CB 2.996 42.000 39.000 0.005 0.000 1.287 136 F HN 0.952 8.969 8.300 -0.471 0.000 0.446 137 G N -0.568 108.249 108.800 0.028 0.000 2.566 137 G HA2 0.798 nan 3.960 nan 0.000 0.311 137 G HA3 0.798 nan 3.960 nan 0.000 0.311 137 G C -2.793 172.003 174.900 -0.173 0.000 1.322 137 G CA -1.275 43.713 45.100 -0.187 0.000 0.969 137 G HN 0.706 9.105 8.290 0.182 0.000 0.490 138 I N 2.523 122.902 120.570 -0.318 0.000 2.466 138 I HA 0.734 nan 4.170 nan 0.000 0.289 138 I C -1.843 174.080 176.117 -0.323 0.000 1.026 138 I CA -1.110 60.049 61.300 -0.235 0.000 1.078 138 I CB 2.891 40.765 38.000 -0.210 0.000 1.249 138 I HN 0.591 8.543 8.210 -0.431 0.000 0.429 139 Y N 6.093 126.432 120.300 0.064 0.000 2.654 139 Y HA 0.415 nan 4.550 nan 0.000 0.327 139 Y C -1.643 174.401 175.900 0.239 0.000 1.122 139 Y CA -2.234 55.929 58.100 0.106 0.000 1.227 139 Y CB 3.893 42.404 38.460 0.085 0.000 1.370 139 Y HN 1.133 9.373 8.280 0.115 0.109 0.528 140 R N -2.402 118.353 120.500 0.424 0.000 2.686 140 R HA 0.605 nan 4.340 nan 0.000 0.283 140 R C -1.719 174.652 176.300 0.119 0.000 0.978 140 R CA -1.826 54.435 56.100 0.269 0.000 0.897 140 R CB 2.654 33.079 30.300 0.208 0.000 1.192 140 R HN 0.194 8.706 8.270 0.404 0.000 0.457 141 K N 2.849 123.272 120.400 0.038 0.000 2.349 141 K HA -0.082 nan 4.320 nan 0.000 0.288 141 K C -0.679 175.913 176.600 -0.012 0.000 1.058 141 K CA 0.312 56.603 56.287 0.007 0.000 0.953 141 K CB 0.132 32.627 32.500 -0.007 0.000 0.997 141 K HN -0.012 8.234 8.250 -0.007 0.000 0.477 142 N N 4.571 123.265 118.700 -0.011 0.000 2.299 142 N HA 0.039 nan 4.740 nan 0.000 0.187 142 N C -0.852 174.648 175.510 -0.016 0.000 1.099 142 N CA 0.286 53.329 53.050 -0.012 0.000 0.867 142 N CB 0.633 39.116 38.487 -0.006 0.000 0.974 142 N HN 0.524 8.895 8.380 -0.016 0.000 0.477 143 S N -0.135 115.554 115.700 -0.018 0.000 2.562 143 S HA 0.286 nan 4.470 nan 0.000 0.275 143 S C 1.392 175.983 174.600 -0.015 0.000 1.281 143 S CA -1.018 57.173 58.200 -0.016 0.000 1.045 143 S CB 2.036 65.226 63.200 -0.017 0.000 0.962 143 S HN -0.542 7.757 8.310 -0.018 0.000 0.503 144 T N 3.571 118.117 114.554 -0.013 0.000 2.536 144 T HA -0.363 nan 4.350 nan 0.000 0.263 144 T C 0.257 174.950 174.700 -0.011 0.000 1.115 144 T CA 2.245 64.338 62.100 -0.012 0.000 1.180 144 T CB -0.067 68.795 68.868 -0.010 0.000 0.864 144 T HN 0.554 8.786 8.240 -0.012 0.000 0.419 145 D N -1.128 119.267 120.400 -0.009 0.000 2.783 145 D HA 0.164 nan 4.640 nan 0.000 0.253 145 D C -1.942 174.354 176.300 -0.006 0.000 1.206 145 D CA -0.209 53.786 54.000 -0.007 0.000 0.740 145 D CB 2.352 43.149 40.800 -0.006 0.000 1.313 145 D HN -0.206 8.159 8.370 -0.009 0.000 0.427 146 E N -0.265 119.932 120.200 -0.005 0.000 2.641 146 E HA 0.277 nan 4.350 nan 0.000 0.224 146 E C -1.266 175.333 176.600 -0.001 0.000 0.951 146 E CA -0.606 55.792 56.400 -0.004 0.000 1.102 146 E CB 0.237 29.934 29.700 -0.005 0.000 1.091 146 E HN 0.316 8.674 8.360 -0.004 0.000 0.507 147 P HA -0.264 nan 4.420 nan 0.000 0.233 147 P C -1.261 176.040 177.300 0.002 0.000 0.947 147 P CA 1.455 64.556 63.100 0.001 0.000 1.064 147 P CB 0.224 31.926 31.700 0.004 0.000 0.664 148 S N -0.753 114.951 115.700 0.006 0.000 2.457 148 S HA 0.163 nan 4.470 nan 0.000 0.216 148 S C -1.105 173.502 174.600 0.012 0.000 1.392 148 S CA -1.670 56.536 58.200 0.009 0.000 1.102 148 S CB 0.187 63.394 63.200 0.012 0.000 1.114 148 S HN -0.021 8.294 8.310 0.008 0.000 0.484 149 E N 4.136 124.340 120.200 0.008 0.000 2.232 149 E HA 0.234 nan 4.350 nan 0.000 0.265 149 E C 1.120 177.726 176.600 0.009 0.000 1.001 149 E CA -1.925 54.480 56.400 0.008 0.000 0.870 149 E CB 2.052 31.754 29.700 0.003 0.000 1.175 149 E HN -0.534 7.828 8.360 0.003 0.000 0.407 150 K N 0.765 121.171 120.400 0.010 0.000 2.160 150 K HA -0.313 nan 4.320 nan 0.000 0.206 150 K C -0.312 176.287 176.600 -0.002 0.000 1.047 150 K CA 2.974 59.266 56.287 0.009 0.000 0.930 150 K CB -0.567 31.937 32.500 0.008 0.000 0.720 150 K HN 0.416 8.673 8.250 0.010 0.000 0.450 151 D N -0.986 119.410 120.400 -0.008 0.000 2.311 151 D HA -0.191 nan 4.640 nan 0.000 0.212 151 D C 0.201 176.477 176.300 -0.039 0.000 0.972 151 D CA 1.982 55.971 54.000 -0.019 0.000 0.887 151 D CB -0.350 40.441 40.800 -0.016 0.000 0.915 151 D HN -0.033 8.310 8.370 -0.004 0.025 0.497 152 A N 0.267 123.066 122.820 -0.035 0.000 3.051 152 A HA 0.040 nan 4.320 nan 0.000 0.257 152 A C -1.231 176.300 177.584 -0.087 0.000 1.785 152 A CA 0.256 52.256 52.037 -0.062 0.000 1.420 152 A CB -1.352 17.633 19.000 -0.026 0.000 1.063 152 A HN -0.445 7.548 8.150 -0.018 0.146 0.630 153 L N -0.540 120.617 121.223 -0.109 0.000 2.620 153 L HA 0.141 nan 4.340 nan 0.000 0.261 153 L C -1.988 174.808 176.870 -0.123 0.000 0.978 153 L CA -0.275 54.501 54.840 -0.106 0.000 0.897 153 L CB 1.741 43.792 42.059 -0.013 0.000 1.207 153 L HN -0.090 7.996 8.230 -0.096 0.086 0.425 154 Q N 3.168 122.816 119.800 -0.254 0.000 2.496 154 Q HA 0.528 nan 4.340 nan 0.000 0.286 154 Q C -2.563 173.337 176.000 -0.167 0.000 1.103 154 Q CA -3.233 52.426 55.803 -0.240 0.000 0.813 154 Q CB 1.306 29.837 28.738 -0.346 0.000 1.444 154 Q HN -0.256 7.777 8.270 -0.395 0.000 0.443 155 P HA -0.125 nan 4.420 nan 0.000 0.261 155 P C 0.520 177.927 177.300 0.178 0.000 1.173 155 P CA 0.116 63.248 63.100 0.053 0.000 0.760 155 P CB 0.696 32.419 31.700 0.038 0.000 0.783 156 G N 2.428 111.359 108.800 0.218 0.000 2.501 156 G HA2 -0.362 nan 3.960 nan 0.000 0.220 156 G HA3 -0.362 nan 3.960 nan 0.000 0.220 156 G C 1.374 176.440 174.900 0.277 0.000 1.114 156 G CA 1.389 46.653 45.100 0.273 0.000 0.757 156 G HN 0.624 9.053 8.290 0.153 -0.048 0.559 157 R N 0.524 121.155 120.500 0.219 0.000 2.323 157 R HA -0.030 nan 4.340 nan 0.000 0.198 157 R C 0.497 176.943 176.300 0.243 0.000 0.988 157 R CA -0.169 56.059 56.100 0.213 0.000 1.041 157 R CB -0.718 29.656 30.300 0.123 0.000 0.926 157 R HN -0.096 8.243 8.270 0.167 0.031 0.476 158 N N -1.714 117.165 118.700 0.297 0.000 2.280 158 N HA -0.014 nan 4.740 nan 0.000 0.192 158 N C -0.641 175.110 175.510 0.402 0.000 1.109 158 N CA 0.378 53.609 53.050 0.302 0.000 0.855 158 N CB 0.987 39.592 38.487 0.195 0.000 0.974 158 N HN -0.152 8.255 8.380 0.340 0.177 0.482 159 L N -0.547 120.858 121.223 0.304 0.000 2.483 159 L HA -0.165 nan 4.340 nan 0.000 0.276 159 L C 0.384 177.192 176.870 -0.102 0.000 1.213 159 L CA 1.093 55.844 54.840 -0.148 0.000 0.843 159 L CB 0.855 42.620 42.059 -0.489 0.000 1.107 159 L HN -0.793 7.457 8.230 0.321 0.172 0.487 160 V N -5.642 114.178 119.914 -0.156 0.000 3.431 160 V HA 0.306 nan 4.120 nan 0.000 0.253 160 V C -1.309 174.678 176.094 -0.177 0.000 1.184 160 V CA -0.532 61.728 62.300 -0.068 0.000 1.104 160 V CB 0.949 32.793 31.823 0.035 0.000 0.799 160 V HN 0.639 8.717 8.190 -0.187 0.000 0.462 161 A N -2.751 119.856 122.820 -0.354 0.000 2.549 161 A HA 0.754 nan 4.320 nan 0.000 0.297 161 A C -3.113 174.183 177.584 -0.480 0.000 1.061 161 A CA -0.815 51.038 52.037 -0.306 0.000 0.690 161 A CB 2.965 21.870 19.000 -0.157 0.000 1.287 161 A HN -0.840 7.056 8.150 -0.423 0.000 0.402 162 A N -0.063 122.478 122.820 -0.464 0.000 2.599 162 A HA 0.963 nan 4.320 nan 0.000 0.290 162 A C -2.275 174.953 177.584 -0.594 0.000 1.101 162 A CA -0.838 50.873 52.037 -0.544 0.000 0.674 162 A CB 3.133 21.771 19.000 -0.602 0.000 1.277 162 A HN 0.788 8.755 8.150 -0.305 0.000 0.419 163 G N -3.179 105.070 108.800 -0.918 0.000 2.343 163 G HA2 0.403 nan 3.960 nan 0.000 0.289 163 G HA3 0.403 nan 3.960 nan 0.000 0.289 163 G C -3.429 170.940 174.900 -0.884 0.000 1.295 163 G CA 1.089 45.699 45.100 -0.818 0.000 0.869 163 G HN 0.397 8.094 8.290 -0.988 0.000 0.522 164 Y N -4.917 115.145 120.300 -0.397 0.000 2.625 164 Y HA 0.959 nan 4.550 nan 0.000 0.338 164 Y C -2.877 172.992 175.900 -0.050 0.000 1.123 164 Y CA -2.962 55.034 58.100 -0.173 0.000 1.046 164 Y CB 2.603 40.979 38.460 -0.140 0.000 1.299 164 Y HN 0.062 7.795 8.280 -0.913 0.000 0.464 165 A N -1.306 121.593 122.820 0.132 0.000 2.287 165 A HA 0.735 nan 4.320 nan 0.000 0.317 165 A C -2.715 174.726 177.584 -0.239 0.000 1.220 165 A CA -1.863 50.120 52.037 -0.090 0.000 0.835 165 A CB 1.465 20.385 19.000 -0.133 0.000 1.180 165 A HN 0.601 8.885 8.150 0.222 0.000 0.500 166 L N 3.991 125.057 121.223 -0.261 0.000 2.325 166 L HA 0.577 nan 4.340 nan 0.000 0.279 166 L C -2.131 174.476 176.870 -0.440 0.000 1.054 166 L CA -1.613 53.078 54.840 -0.248 0.000 0.804 166 L CB 2.941 44.908 42.059 -0.152 0.000 1.200 166 L HN 0.631 8.619 8.230 -0.228 0.106 0.436 167 Y N 4.281 124.599 120.300 0.030 0.000 2.686 167 Y HA 0.363 nan 4.550 nan 0.000 0.331 167 Y C -1.003 174.902 175.900 0.009 0.000 0.996 167 Y CA -1.399 56.713 58.100 0.021 0.000 1.293 167 Y CB 0.264 38.737 38.460 0.022 0.000 1.092 167 Y HN 0.681 8.898 8.280 0.043 0.088 0.524 168 G N 0.886 109.738 108.800 0.088 0.000 3.253 168 G HA2 0.249 nan 3.960 nan 0.000 0.175 168 G HA3 0.249 nan 3.960 nan 0.000 0.175 168 G C -0.531 174.399 174.900 0.050 0.000 1.098 168 G CA -0.466 44.672 45.100 0.062 0.000 0.790 168 G HN 0.014 8.337 8.290 0.055 0.000 0.648 169 S N 1.602 117.324 115.700 0.038 0.000 2.392 169 S HA -0.271 nan 4.470 nan 0.000 0.232 169 S C 0.131 174.744 174.600 0.022 0.000 1.041 169 S CA 2.326 60.544 58.200 0.030 0.000 1.026 169 S CB 0.053 63.271 63.200 0.031 0.000 0.845 169 S HN 0.294 8.628 8.310 0.040 0.000 0.465 170 A N -0.915 121.915 122.820 0.017 0.000 2.564 170 A HA 0.351 nan 4.320 nan 0.000 0.288 170 A C -2.346 175.233 177.584 -0.009 0.000 1.164 170 A CA -0.528 51.510 52.037 0.000 0.000 0.712 170 A CB 2.555 21.553 19.000 -0.004 0.000 1.303 170 A HN -0.513 7.617 8.150 0.020 0.032 0.418 171 T N 0.893 115.428 114.554 -0.032 0.000 2.772 171 T HA 0.520 nan 4.350 nan 0.000 0.288 171 T C -1.158 173.522 174.700 -0.033 0.000 0.994 171 T CA -0.222 61.846 62.100 -0.055 0.000 0.951 171 T CB 0.071 68.916 68.868 -0.038 0.000 0.933 171 T HN 0.409 8.621 8.240 -0.048 0.000 0.447 172 M N 5.143 124.708 119.600 -0.057 0.000 2.383 172 M HA 0.819 nan 4.480 nan 0.000 0.325 172 M C -2.419 173.868 176.300 -0.021 0.000 1.092 172 M CA -1.084 54.206 55.300 -0.016 0.000 0.961 172 M CB 3.970 36.483 32.600 -0.145 0.000 1.672 172 M HN -0.017 8.190 8.290 -0.138 0.000 0.438 173 L N 4.654 125.913 121.223 0.060 0.000 2.294 173 L HA 0.669 nan 4.340 nan 0.000 0.283 173 L C -2.608 174.213 176.870 -0.082 0.000 1.015 173 L CA -1.450 53.344 54.840 -0.076 0.000 0.831 173 L CB 1.585 43.488 42.059 -0.261 0.000 1.217 173 L HN 0.663 9.003 8.230 0.183 0.000 0.420 174 V N 8.654 128.377 119.914 -0.318 0.000 2.394 174 V HA 0.643 nan 4.120 nan 0.000 0.282 174 V C -2.235 173.674 176.094 -0.309 0.000 1.031 174 V CA -1.008 61.075 62.300 -0.362 0.000 0.881 174 V CB 1.573 32.968 31.823 -0.713 0.000 0.982 174 V HN 0.744 8.649 8.190 -0.476 0.000 0.451 175 L N 8.874 130.025 121.223 -0.119 0.000 2.409 175 L HA 0.865 nan 4.340 nan 0.000 0.272 175 L C -2.840 174.039 176.870 0.015 0.000 0.980 175 L CA -0.965 53.852 54.840 -0.039 0.000 0.826 175 L CB 4.673 46.799 42.059 0.111 0.000 1.268 175 L HN 0.815 8.991 8.230 -0.089 0.000 0.407 176 A N 5.970 128.803 122.820 0.021 0.000 2.331 176 A HA 0.936 nan 4.320 nan 0.000 0.320 176 A C -2.186 175.539 177.584 0.235 0.000 1.138 176 A CA -1.437 50.698 52.037 0.163 0.000 0.790 176 A CB 2.415 21.584 19.000 0.283 0.000 1.206 176 A HN 1.054 9.167 8.150 -0.062 0.000 0.470 177 M N 1.780 121.542 119.600 0.271 0.000 2.812 177 M HA 0.565 nan 4.480 nan 0.000 0.285 177 M C 1.646 178.104 176.300 0.263 0.000 1.216 177 M CA -1.220 54.218 55.300 0.230 0.000 0.749 177 M CB 3.614 36.306 32.600 0.154 0.000 1.756 177 M HN 0.486 8.915 8.290 0.232 0.000 0.439 178 V N 1.501 121.530 119.914 0.192 0.000 2.332 178 V HA -0.452 nan 4.120 nan 0.000 0.248 178 V C 1.295 177.442 176.094 0.090 0.000 1.055 178 V CA 4.108 66.496 62.300 0.146 0.000 1.038 178 V CB -0.663 31.225 31.823 0.109 0.000 0.651 178 V HN 0.704 8.985 8.190 0.152 0.000 0.450 179 N N -5.745 113.006 118.700 0.085 0.000 2.521 179 N HA -0.128 nan 4.740 nan 0.000 0.188 179 N C 0.613 176.166 175.510 0.072 0.000 1.146 179 N CA 0.721 53.811 53.050 0.066 0.000 0.893 179 N CB -0.274 38.250 38.487 0.062 0.000 0.975 179 N HN 0.061 8.497 8.380 0.093 0.000 0.451 180 G N -1.403 107.445 108.800 0.080 0.000 2.325 180 G HA2 -0.172 nan 3.960 nan 0.000 0.285 180 G HA3 -0.172 nan 3.960 nan 0.000 0.285 180 G C -3.109 171.833 174.900 0.069 0.000 1.303 180 G CA -0.573 44.560 45.100 0.054 0.000 0.970 180 G HN -0.700 7.503 8.290 0.104 0.149 0.490 181 V N 0.358 120.286 119.914 0.024 0.000 2.495 181 V HA 0.588 nan 4.120 nan 0.000 0.298 181 V C -1.242 174.816 176.094 -0.060 0.000 1.031 181 V CA -1.594 60.704 62.300 -0.002 0.000 0.871 181 V CB 1.632 33.441 31.823 -0.023 0.000 0.988 181 V HN 0.313 8.508 8.190 0.007 0.000 0.432 182 N N 4.314 122.940 118.700 -0.122 0.000 2.229 182 N HA 0.670 nan 4.740 nan 0.000 0.298 182 N C -2.056 173.209 175.510 -0.409 0.000 1.114 182 N CA -0.834 52.016 53.050 -0.334 0.000 0.776 182 N CB 4.937 43.094 38.487 -0.549 0.000 1.501 182 N HN 0.439 8.775 8.380 -0.073 0.000 0.474 183 C N 0.834 119.829 119.300 -0.509 0.000 2.345 183 C HA 0.820 nan 4.460 nan 0.000 0.323 183 C C -1.482 173.215 174.990 -0.489 0.000 1.276 183 C CA -0.709 58.098 59.018 -0.352 0.000 1.543 183 C CB 0.955 28.591 27.740 -0.172 0.000 2.211 183 C HN 0.821 8.732 8.230 -0.531 0.000 0.493 184 F N 3.492 123.381 119.950 -0.102 0.000 2.540 184 F HA 0.753 nan 4.527 nan 0.000 0.317 184 F C -2.105 173.734 175.800 0.066 0.000 1.104 184 F CA -1.698 56.282 58.000 -0.034 0.000 0.913 184 F CB 4.083 43.063 39.000 -0.034 0.000 1.170 184 F HN 0.685 9.037 8.300 0.086 0.000 0.450 185 M N 1.145 120.887 119.600 0.237 0.000 2.528 185 M HA 0.764 nan 4.480 nan 0.000 0.321 185 M C -2.009 174.311 176.300 0.032 0.000 1.153 185 M CA -1.721 53.652 55.300 0.122 0.000 0.951 185 M CB 4.250 36.873 32.600 0.037 0.000 1.705 185 M HN 0.779 9.105 8.290 0.223 0.098 0.451 186 L N 3.996 125.108 121.223 -0.184 0.000 2.361 186 L HA 0.120 nan 4.340 nan 0.000 0.278 186 L C -1.147 175.581 176.870 -0.238 0.000 1.113 186 L CA 0.068 54.618 54.840 -0.483 0.000 0.849 186 L CB 0.477 42.128 42.059 -0.680 0.000 1.155 186 L HN 0.297 8.447 8.230 -0.134 0.000 0.452 187 D N 8.152 128.443 120.400 -0.182 0.000 2.338 187 D HA 0.192 nan 4.640 nan 0.000 0.255 187 D C -0.845 175.367 176.300 -0.147 0.000 1.237 187 D CA -2.369 51.557 54.000 -0.123 0.000 0.883 187 D CB 2.001 42.747 40.800 -0.091 0.000 1.087 187 D HN 0.064 8.327 8.370 -0.177 0.000 0.485 188 P HA -0.016 nan 4.420 nan 0.000 0.236 188 P C -0.580 176.664 177.300 -0.093 0.000 1.177 188 P CA 0.642 63.674 63.100 -0.113 0.000 0.773 188 P CB 0.147 31.795 31.700 -0.086 0.000 0.878 189 A N -0.664 122.102 122.820 -0.090 0.000 2.119 189 A HA -0.063 nan 4.320 nan 0.000 0.216 189 A C 0.592 178.118 177.584 -0.098 0.000 1.152 189 A CA 1.358 53.343 52.037 -0.088 0.000 0.708 189 A CB 0.455 19.398 19.000 -0.096 0.000 0.805 189 A HN 0.154 8.455 8.150 -0.092 -0.206 0.460 190 I N -9.589 110.920 120.570 -0.102 0.000 4.225 190 I HA 0.303 nan 4.170 nan 0.000 0.327 190 I C 0.597 176.664 176.117 -0.083 0.000 1.422 190 I CA -1.088 60.157 61.300 -0.091 0.000 1.150 190 I CB 0.895 38.839 38.000 -0.094 0.000 1.192 190 I HN -0.820 7.458 8.210 -0.107 -0.132 0.440 191 G N 1.841 110.579 108.800 -0.104 0.000 2.393 191 G HA2 -0.377 nan 3.960 nan 0.000 0.299 191 G HA3 -0.377 nan 3.960 nan 0.000 0.299 191 G C -0.830 174.011 174.900 -0.098 0.000 0.990 191 G CA 1.248 46.278 45.100 -0.117 0.000 1.118 191 G HN -0.275 7.947 8.290 -0.114 0.000 0.513 192 E N -1.756 118.374 120.200 -0.117 0.000 2.340 192 E HA 0.334 nan 4.350 nan 0.000 0.273 192 E C -1.822 174.762 176.600 -0.027 0.000 0.891 192 E CA -1.709 54.676 56.400 -0.024 0.000 0.757 192 E CB 4.629 34.328 29.700 -0.002 0.000 1.231 192 E HN -0.867 7.399 8.360 -0.157 0.000 0.439 193 F N 1.140 121.050 119.950 -0.067 0.000 2.391 193 F HA 0.594 nan 4.527 nan 0.000 0.359 193 F C -0.480 175.337 175.800 0.027 0.000 1.122 193 F CA -0.521 57.453 58.000 -0.044 0.000 1.120 193 F CB 1.269 40.188 39.000 -0.136 0.000 1.142 193 F HN 0.236 8.722 8.300 0.311 0.000 0.483 194 I N 3.039 123.774 120.570 0.275 0.000 2.441 194 I HA 0.382 nan 4.170 nan 0.000 0.295 194 I C -1.323 174.966 176.117 0.286 0.000 0.994 194 I CA -1.651 59.798 61.300 0.248 0.000 1.144 194 I CB 3.100 41.165 38.000 0.107 0.000 1.314 194 I HN 0.789 9.127 8.210 0.214 0.000 0.445 195 L N 7.747 129.115 121.223 0.242 0.000 2.600 195 L HA -0.113 nan 4.340 nan 0.000 0.278 195 L C -1.391 175.387 176.870 -0.154 0.000 1.139 195 L CA 1.312 56.050 54.840 -0.170 0.000 0.933 195 L CB -0.786 41.140 42.059 -0.222 0.000 1.266 195 L HN -0.246 8.153 8.230 0.282 0.000 0.471 196 V N 8.464 128.264 119.914 -0.189 0.000 2.398 196 V HA 0.063 nan 4.120 nan 0.000 0.236 196 V C 0.434 176.445 176.094 -0.138 0.000 1.054 196 V CA 1.964 64.197 62.300 -0.112 0.000 1.060 196 V CB 0.699 32.482 31.823 -0.066 0.000 0.707 196 V HN 0.426 8.448 8.190 -0.279 0.000 0.480 197 D N -1.328 118.962 120.400 -0.183 0.000 2.217 197 D HA 0.255 nan 4.640 nan 0.000 0.243 197 D C -2.372 173.794 176.300 -0.223 0.000 1.054 197 D CA -0.448 53.457 54.000 -0.159 0.000 0.838 197 D CB 2.573 43.302 40.800 -0.118 0.000 1.162 197 D HN -0.586 7.648 8.370 -0.228 0.000 0.472 198 R N 3.529 123.929 120.500 -0.167 0.000 2.599 198 R HA 0.188 nan 4.340 nan 0.000 0.295 198 R C -0.587 175.650 176.300 -0.105 0.000 0.963 198 R CA -0.996 54.999 56.100 -0.175 0.000 0.883 198 R CB 1.898 32.121 30.300 -0.128 0.000 1.171 198 R HN 0.062 8.260 8.270 -0.119 0.000 0.450 199 N N 3.511 122.157 118.700 -0.091 0.000 2.714 199 N HA -0.366 nan 4.740 nan 0.000 0.252 199 N C -0.054 175.432 175.510 -0.041 0.000 1.014 199 N CA 1.116 54.144 53.050 -0.038 0.000 0.735 199 N CB -0.549 37.934 38.487 -0.006 0.000 0.924 199 N HN -0.024 8.545 8.380 -0.130 -0.267 0.540 200 V N -5.271 114.608 119.914 -0.059 0.000 2.811 200 V HA 0.081 nan 4.120 nan 0.000 0.302 200 V C -1.732 174.339 176.094 -0.038 0.000 1.063 200 V CA -0.361 61.908 62.300 -0.052 0.000 1.088 200 V CB 0.643 32.425 31.823 -0.068 0.000 0.982 200 V HN -0.931 7.212 8.190 -0.078 0.000 0.485 201 K N 1.816 122.197 120.400 -0.032 0.000 2.281 201 K HA 0.526 nan 4.320 nan 0.000 0.242 201 K C -1.046 175.540 176.600 -0.023 0.000 0.971 201 K CA -1.576 54.697 56.287 -0.024 0.000 0.834 201 K CB 2.439 34.929 32.500 -0.016 0.000 1.181 201 K HN -0.273 7.956 8.250 -0.034 0.000 0.435 202 I N 0.938 121.499 120.570 -0.014 0.000 2.488 202 I HA 0.061 nan 4.170 nan 0.000 0.299 202 I C -1.032 175.089 176.117 0.006 0.000 0.984 202 I CA -1.475 59.819 61.300 -0.009 0.000 1.250 202 I CB 1.571 39.572 38.000 0.001 0.000 1.389 202 I HN 0.471 8.674 8.210 -0.011 0.000 0.488 203 K N 6.504 126.913 120.400 0.014 0.000 2.451 203 K HA -0.048 nan 4.320 nan 0.000 0.280 203 K C 1.391 178.014 176.600 0.038 0.000 1.020 203 K CA 0.659 56.962 56.287 0.026 0.000 1.008 203 K CB 0.271 32.792 32.500 0.035 0.000 0.917 203 K HN 0.493 8.748 8.250 0.008 0.000 0.478 204 K N 2.897 123.319 120.400 0.037 0.000 2.097 204 K HA -0.428 nan 4.320 nan 0.000 0.214 204 K C -0.872 175.767 176.600 0.066 0.000 1.052 204 K CA 3.019 59.333 56.287 0.045 0.000 0.932 204 K CB 0.246 32.769 32.500 0.038 0.000 0.716 204 K HN 0.451 8.718 8.250 0.029 0.000 0.455 205 K N -5.928 114.516 120.400 0.074 0.000 2.555 205 K HA 0.421 nan 4.320 nan 0.000 0.279 205 K C -2.019 174.629 176.600 0.080 0.000 0.986 205 K CA -1.396 54.956 56.287 0.108 0.000 0.880 205 K CB 3.669 36.244 32.500 0.124 0.000 1.474 205 K HN -0.773 7.494 8.250 0.059 0.019 0.433 206 G N -0.152 108.689 108.800 0.067 0.000 2.702 206 G HA2 0.352 nan 3.960 nan 0.000 0.296 206 G HA3 0.352 nan 3.960 nan 0.000 0.296 206 G C -1.071 173.641 174.900 -0.314 0.000 1.463 206 G CA -0.039 45.031 45.100 -0.049 0.000 0.890 206 G HN -0.141 8.470 8.290 0.142 -0.236 0.534 207 S N 1.228 116.684 115.700 -0.405 0.000 2.845 207 S HA -0.277 nan 4.470 nan 0.000 0.246 207 S C -0.515 173.635 174.600 -0.751 0.000 0.987 207 S CA 1.482 59.238 58.200 -0.739 0.000 1.012 207 S CB -1.032 61.968 63.200 -0.333 0.000 0.793 207 S HN 0.486 8.657 8.310 -0.232 0.000 0.544 208 I N -0.605 119.681 120.570 -0.474 0.000 2.686 208 I HA 0.609 nan 4.170 nan 0.000 0.295 208 I C -2.467 173.786 176.117 0.226 0.000 1.114 208 I CA -0.500 60.750 61.300 -0.083 0.000 1.038 208 I CB 4.098 42.082 38.000 -0.027 0.000 1.238 208 I HN -0.388 7.509 8.210 -0.421 0.061 0.420 209 Y N 3.955 124.376 120.300 0.203 0.000 2.545 209 Y HA 0.804 nan 4.550 nan 0.000 0.348 209 Y C -2.646 173.347 175.900 0.155 0.000 1.002 209 Y CA -3.051 55.192 58.100 0.238 0.000 1.039 209 Y CB 3.159 41.807 38.460 0.312 0.000 1.271 209 Y HN 0.398 8.707 8.280 0.048 0.000 0.467 210 S N 0.597 116.301 115.700 0.007 0.000 2.647 210 S HA 0.417 nan 4.470 nan 0.000 0.300 210 S C -2.259 172.310 174.600 -0.052 0.000 1.129 210 S CA -1.676 56.517 58.200 -0.012 0.000 1.029 210 S CB 1.856 65.171 63.200 0.192 0.000 1.007 210 S HN 0.139 8.557 8.310 0.180 0.000 0.484 211 I N 2.448 122.943 120.570 -0.126 0.000 2.771 211 I HA 0.011 nan 4.170 nan 0.000 0.291 211 I C -2.960 172.694 176.117 -0.772 0.000 1.527 211 I CA -0.299 60.820 61.300 -0.302 0.000 1.024 211 I CB 3.099 41.032 38.000 -0.112 0.000 1.388 211 I HN 0.109 8.208 8.210 -0.184 0.000 0.447 212 N N 6.868 124.830 118.700 -1.230 0.000 2.399 212 N HA -0.237 nan 4.740 nan 0.000 0.284 212 N C 0.051 175.236 175.510 -0.541 0.000 1.283 212 N CA 0.466 52.763 53.050 -1.256 0.000 0.972 212 N CB -0.509 37.491 38.487 -0.813 0.000 1.328 212 N HN 0.527 8.386 8.380 -0.868 0.000 0.486 213 E N 5.406 125.376 120.200 -0.383 0.000 2.512 213 E HA -0.109 nan 4.350 nan 0.000 0.195 213 E C 0.063 176.598 176.600 -0.108 0.000 1.083 213 E CA -0.159 56.141 56.400 -0.167 0.000 0.873 213 E CB 0.208 29.857 29.700 -0.085 0.000 0.897 213 E HN -0.198 7.906 8.360 -0.427 0.000 0.514 214 G N -0.481 108.221 108.800 -0.164 0.000 2.679 214 G HA2 0.041 nan 3.960 nan 0.000 0.202 214 G HA3 0.041 nan 3.960 nan 0.000 0.202 214 G C -0.015 174.908 174.900 0.039 0.000 1.566 214 G CA -0.480 44.562 45.100 -0.097 0.000 1.074 214 G HN -0.634 7.628 8.290 -0.278 -0.139 0.564 215 Y N -0.626 119.693 120.300 0.032 0.000 2.624 215 Y HA -0.658 nan 4.550 nan 0.000 0.241 215 Y C 1.571 177.579 175.900 0.181 0.000 1.418 215 Y CA 1.567 59.740 58.100 0.123 0.000 0.956 215 Y CB -2.368 36.153 38.460 0.102 0.000 0.745 215 Y HN 0.257 8.585 8.280 0.080 0.000 0.550 216 A N -0.188 122.987 122.820 0.592 0.000 1.884 216 A HA -0.399 nan 4.320 nan 0.000 0.219 216 A C 2.736 180.428 177.584 0.179 0.000 1.197 216 A CA 2.825 55.037 52.037 0.292 0.000 0.637 216 A CB -0.856 18.245 19.000 0.167 0.000 0.827 216 A HN -0.498 7.975 8.150 0.655 0.070 0.450 217 K N -2.638 117.834 120.400 0.119 0.000 2.127 217 K HA -0.266 nan 4.320 nan 0.000 0.208 217 K C 2.356 178.974 176.600 0.030 0.000 1.047 217 K CA 2.458 58.780 56.287 0.058 0.000 0.927 217 K CB -0.429 32.093 32.500 0.036 0.000 0.716 217 K HN 0.244 8.559 8.250 0.108 0.000 0.450 218 E N -3.405 116.817 120.200 0.038 0.000 2.371 218 E HA -0.052 nan 4.350 nan 0.000 0.194 218 E C 0.786 177.169 176.600 -0.362 0.000 1.012 218 E CA 1.932 58.242 56.400 -0.149 0.000 0.860 218 E CB 0.119 29.705 29.700 -0.190 0.000 0.811 218 E HN -0.342 7.996 8.360 0.125 0.097 0.502 219 F N -2.472 117.479 119.950 0.002 0.000 2.724 219 F HA 0.133 nan 4.527 nan 0.000 0.310 219 F C -0.475 175.315 175.800 -0.017 0.000 1.107 219 F CA -0.290 57.697 58.000 -0.021 0.000 1.218 219 F CB 1.464 40.422 39.000 -0.070 0.000 1.042 219 F HN -0.314 7.955 8.300 0.216 0.160 0.540 220 D N 1.307 121.772 120.400 0.107 0.000 2.341 220 D HA 0.200 nan 4.640 nan 0.000 0.245 220 D C -1.122 175.215 176.300 0.063 0.000 1.106 220 D CA -0.952 53.092 54.000 0.074 0.000 0.905 220 D CB 0.299 41.119 40.800 0.034 0.000 1.202 220 D HN -0.476 7.940 8.370 0.077 0.000 0.426 221 P HA -0.044 nan 4.420 nan 0.000 0.206 221 P C -0.264 177.010 177.300 -0.044 0.000 1.093 221 P CA 0.990 64.144 63.100 0.090 0.000 0.703 221 P CB 0.582 32.444 31.700 0.269 0.000 0.622 222 A N -4.312 118.306 122.820 -0.337 0.000 2.307 222 A HA 0.137 nan 4.320 nan 0.000 0.218 222 A C 1.772 179.042 177.584 -0.524 0.000 1.228 222 A CA 1.371 53.078 52.037 -0.550 0.000 0.857 222 A CB -0.880 17.475 19.000 -1.074 0.000 0.897 222 A HN 0.275 8.147 8.150 -0.464 0.000 0.495 223 I N -1.493 118.859 120.570 -0.364 0.000 2.072 223 I HA -0.554 nan 4.170 nan 0.000 0.235 223 I C 1.034 177.092 176.117 -0.098 0.000 1.058 223 I CA 3.321 64.505 61.300 -0.193 0.000 1.320 223 I CB -0.606 37.343 38.000 -0.085 0.000 1.047 223 I HN 0.030 7.961 8.210 -0.268 0.118 0.397 224 T N -1.876 112.637 114.554 -0.068 0.000 2.691 224 T HA -0.563 nan 4.350 nan 0.000 0.236 224 T C 1.981 176.651 174.700 -0.050 0.000 1.238 224 T CA 3.455 65.529 62.100 -0.043 0.000 1.098 224 T CB -0.985 67.869 68.868 -0.024 0.000 0.808 224 T HN 0.152 8.360 8.240 -0.054 0.000 0.485 225 E N 1.500 121.665 120.200 -0.059 0.000 2.046 225 E HA -0.283 nan 4.350 nan 0.000 0.190 225 E C 1.509 178.047 176.600 -0.103 0.000 0.982 225 E CA 2.372 58.740 56.400 -0.053 0.000 0.800 225 E CB -0.285 29.402 29.700 -0.023 0.000 0.756 225 E HN -0.423 7.869 8.360 -0.082 0.019 0.449 226 Y N 0.277 120.438 120.300 -0.231 0.000 2.207 226 Y HA -0.377 nan 4.550 nan 0.000 0.287 226 Y C 1.990 177.697 175.900 -0.321 0.000 1.156 226 Y CA 3.255 61.198 58.100 -0.261 0.000 1.182 226 Y CB -0.139 38.163 38.460 -0.263 0.000 0.979 226 Y HN -0.417 7.834 8.280 -0.048 0.000 0.521 227 I N -2.051 118.372 120.570 -0.246 0.000 2.163 227 I HA -0.671 nan 4.170 nan 0.000 0.240 227 I C 1.827 177.680 176.117 -0.441 0.000 1.081 227 I CA 3.811 64.862 61.300 -0.416 0.000 1.353 227 I CB -0.453 37.430 38.000 -0.195 0.000 1.054 227 I HN 0.046 8.194 8.210 -0.086 0.011 0.407 228 Q N -0.976 118.681 119.800 -0.239 0.000 2.112 228 Q HA -0.415 nan 4.340 nan 0.000 0.206 228 Q C 2.229 178.126 176.000 -0.171 0.000 0.987 228 Q CA 3.833 59.563 55.803 -0.122 0.000 0.858 228 Q CB -0.345 28.433 28.738 0.066 0.000 0.905 228 Q HN -0.371 7.738 8.270 -0.163 0.064 0.420 229 R N -2.969 117.378 120.500 -0.256 0.000 2.092 229 R HA -0.306 nan 4.340 nan 0.000 0.231 229 R C 1.294 177.317 176.300 -0.462 0.000 1.119 229 R CA 2.920 58.842 56.100 -0.296 0.000 0.970 229 R CB 0.042 30.146 30.300 -0.326 0.000 0.864 229 R HN 0.067 8.163 8.270 -0.263 0.017 0.440 230 K N -3.021 116.963 120.400 -0.693 0.000 2.305 230 K HA -0.056 nan 4.320 nan 0.000 0.199 230 K C 1.481 177.775 176.600 -0.510 0.000 1.047 230 K CA 1.402 57.214 56.287 -0.791 0.000 0.976 230 K CB -0.025 31.777 32.500 -1.164 0.000 0.765 230 K HN -0.472 7.216 8.250 -0.742 0.117 0.474 231 K N 0.356 120.427 120.400 -0.548 0.000 1.997 231 K HA -0.110 nan 4.320 nan 0.000 0.212 231 K C 1.127 177.425 176.600 -0.503 0.000 1.033 231 K CA 3.004 58.936 56.287 -0.592 0.000 0.950 231 K CB 0.814 32.708 32.500 -1.011 0.000 0.751 231 K HN -0.357 7.414 8.250 -0.591 0.124 0.444 232 F N -1.319 118.568 119.950 -0.104 0.000 2.351 232 F HA 0.349 nan 4.527 nan 0.000 0.362 232 F C -2.138 173.599 175.800 -0.105 0.000 1.131 232 F CA -3.230 54.723 58.000 -0.078 0.000 1.187 232 F CB -1.179 37.782 39.000 -0.065 0.000 1.434 232 F HN -0.541 7.317 8.300 -0.737 0.000 0.553 233 P HA 0.208 nan 4.420 nan 0.000 0.272 233 P C -1.935 175.362 177.300 -0.005 0.000 1.223 233 P CA -1.753 61.315 63.100 -0.053 0.000 0.784 233 P CB -0.192 31.466 31.700 -0.069 0.000 0.923 234 P HA -0.021 nan 4.420 nan 0.000 0.213 234 P C -0.134 177.159 177.300 -0.013 0.000 1.156 234 P CA 0.590 63.682 63.100 -0.014 0.000 0.884 234 P CB 0.459 32.147 31.700 -0.020 0.000 0.774 235 D N -0.807 119.581 120.400 -0.020 0.000 2.360 235 D HA 0.019 nan 4.640 nan 0.000 0.242 235 D C -0.251 176.045 176.300 -0.005 0.000 1.184 235 D CA -1.550 52.444 54.000 -0.011 0.000 0.930 235 D CB 0.853 41.646 40.800 -0.012 0.000 1.161 235 D HN -0.341 8.010 8.370 -0.031 0.000 0.447 236 N N 0.586 119.287 118.700 0.002 0.000 2.291 236 N HA -0.188 nan 4.740 nan 0.000 0.281 236 N C -1.507 174.011 175.510 0.013 0.000 1.388 236 N CA 0.636 53.691 53.050 0.008 0.000 0.920 236 N CB -0.029 38.463 38.487 0.009 0.000 1.276 236 N HN 0.166 8.546 8.380 0.001 0.000 0.493 237 S N 2.060 117.770 115.700 0.016 0.000 2.819 237 S HA 0.277 nan 4.470 nan 0.000 0.299 237 S C -1.803 172.815 174.600 0.031 0.000 1.192 237 S CA -0.630 57.587 58.200 0.028 0.000 0.847 237 S CB 0.777 63.987 63.200 0.016 0.000 1.224 237 S HN -0.058 8.260 8.310 0.014 0.000 0.537 238 A N 1.635 124.484 122.820 0.048 0.000 2.459 238 A HA 0.519 nan 4.320 nan 0.000 0.296 238 A C -2.673 174.959 177.584 0.080 0.000 1.039 238 A CA -1.355 50.710 52.037 0.047 0.000 0.698 238 A CB 1.095 20.116 19.000 0.036 0.000 1.261 238 A HN 0.320 8.512 8.150 0.070 0.000 0.405 239 P HA -0.101 nan 4.420 nan 0.000 0.267 239 P C -1.677 175.753 177.300 0.217 0.000 1.195 239 P CA 0.030 63.184 63.100 0.090 0.000 0.773 239 P CB 0.432 32.143 31.700 0.019 0.000 0.837 240 Y N 1.298 121.589 120.300 -0.016 0.000 2.377 240 Y HA -0.151 nan 4.550 nan 0.000 0.330 240 Y C 0.746 176.721 175.900 0.125 0.000 1.108 240 Y CA 0.695 58.843 58.100 0.080 0.000 1.308 240 Y CB 0.455 39.007 38.460 0.153 0.000 1.216 240 Y HN -0.026 8.402 8.280 0.247 0.000 0.518 241 G N 2.534 111.387 108.800 0.087 0.000 2.380 241 G HA2 0.009 nan 3.960 nan 0.000 0.262 241 G HA3 0.009 nan 3.960 nan 0.000 0.262 241 G C -2.458 172.429 174.900 -0.022 0.000 1.243 241 G CA -0.250 44.865 45.100 0.025 0.000 0.865 241 G HN 0.497 8.759 8.290 -0.047 0.000 0.513 242 A N 3.597 126.351 122.820 -0.110 0.000 2.295 242 A HA 0.685 nan 4.320 nan 0.000 0.318 242 A C -0.904 176.566 177.584 -0.190 0.000 1.134 242 A CA -0.517 51.291 52.037 -0.383 0.000 0.827 242 A CB 1.623 20.363 19.000 -0.433 0.000 1.136 242 A HN 0.163 8.288 8.150 -0.042 0.000 0.493 243 R N 0.984 121.385 120.500 -0.166 0.000 2.536 243 R HA 0.179 nan 4.340 nan 0.000 0.269 243 R C -2.561 173.797 176.300 0.096 0.000 1.113 243 R CA 0.123 56.212 56.100 -0.018 0.000 0.948 243 R CB 3.932 34.239 30.300 0.011 0.000 1.237 243 R HN 0.138 8.244 8.270 -0.273 0.000 0.441 244 Y N 3.809 124.091 120.300 -0.029 0.000 2.298 244 Y HA 0.087 nan 4.550 nan 0.000 0.322 244 Y C -2.087 173.837 175.900 0.040 0.000 1.138 244 Y CA -0.688 57.424 58.100 0.020 0.000 1.127 244 Y CB 1.137 39.583 38.460 -0.023 0.000 1.178 244 Y HN -0.057 8.312 8.280 0.149 0.000 0.428 245 V N 7.211 127.009 119.914 -0.192 0.000 2.446 245 V HA 0.152 nan 4.120 nan 0.000 0.244 245 V C 0.276 176.237 176.094 -0.223 0.000 1.039 245 V CA 1.334 63.552 62.300 -0.137 0.000 1.045 245 V CB 0.411 32.179 31.823 -0.091 0.000 0.681 245 V HN 0.524 9.133 8.190 -0.248 -0.568 0.459 246 G N -1.103 107.398 108.800 -0.499 0.000 2.164 246 G HA2 -0.317 nan 3.960 nan 0.000 0.212 246 G HA3 -0.317 nan 3.960 nan 0.000 0.212 246 G C -0.930 173.888 174.900 -0.137 0.000 1.031 246 G CA -0.036 44.862 45.100 -0.337 0.000 0.730 246 G HN 0.099 8.311 8.290 -0.690 -0.336 0.501 247 S N -0.750 114.861 115.700 -0.149 0.000 2.677 247 S HA 0.362 nan 4.470 nan 0.000 0.283 247 S C -0.694 173.813 174.600 -0.155 0.000 1.159 247 S CA -0.826 57.317 58.200 -0.095 0.000 1.001 247 S CB 2.907 66.063 63.200 -0.074 0.000 1.032 247 S HN -0.779 7.593 8.310 -0.209 -0.188 0.487 248 M N 6.586 126.095 119.600 -0.152 0.000 2.108 248 M HA -0.310 nan 4.480 nan 0.000 0.261 248 M C 0.821 176.880 176.300 -0.401 0.000 1.066 248 M CA 4.437 59.559 55.300 -0.296 0.000 1.107 248 M CB 0.167 32.637 32.600 -0.217 0.000 1.356 248 M HN 0.404 8.762 8.290 -0.094 -0.125 0.406 249 V N -2.211 117.507 119.914 -0.328 0.000 2.490 249 V HA -0.423 nan 4.120 nan 0.000 0.250 249 V C 1.503 177.375 176.094 -0.371 0.000 1.061 249 V CA 3.922 65.935 62.300 -0.478 0.000 1.064 249 V CB -1.579 30.032 31.823 -0.353 0.000 0.670 249 V HN -0.300 8.008 8.190 -0.221 -0.250 0.461 250 A N -0.793 121.898 122.820 -0.215 0.000 1.930 250 A HA -0.215 nan 4.320 nan 0.000 0.215 250 A C 1.895 179.415 177.584 -0.106 0.000 1.176 250 A CA 3.242 55.210 52.037 -0.115 0.000 0.632 250 A CB -0.462 18.496 19.000 -0.071 0.000 0.819 250 A HN -0.281 7.613 8.150 -0.199 0.136 0.445 251 D N -0.970 119.330 120.400 -0.168 0.000 2.162 251 D HA -0.110 nan 4.640 nan 0.000 0.203 251 D C 2.456 178.644 176.300 -0.187 0.000 0.967 251 D CA 3.713 57.660 54.000 -0.088 0.000 0.840 251 D CB 0.325 41.158 40.800 0.056 0.000 0.972 251 D HN -0.290 7.949 8.370 -0.219 0.000 0.482 252 V N 0.283 119.925 119.914 -0.452 0.000 2.307 252 V HA -0.374 nan 4.120 nan 0.000 0.245 252 V C 1.797 177.791 176.094 -0.167 0.000 1.045 252 V CA 4.658 66.743 62.300 -0.358 0.000 1.024 252 V CB -0.683 30.862 31.823 -0.463 0.000 0.651 252 V HN 0.365 8.206 8.190 -0.581 0.000 0.449 253 H N 0.055 118.973 119.070 -0.253 0.000 2.321 253 H HA -0.340 nan 4.556 nan 0.000 0.300 253 H C 1.736 177.008 175.328 -0.093 0.000 1.087 253 H CA 3.632 59.627 56.048 -0.088 0.000 1.319 253 H CB 0.111 29.844 29.762 -0.048 0.000 1.379 253 H HN -0.299 7.859 8.280 -0.204 0.000 0.501 254 R N -1.805 118.586 120.500 -0.182 0.000 2.112 254 R HA -0.461 nan 4.340 nan 0.000 0.242 254 R C 2.104 178.281 176.300 -0.205 0.000 1.137 254 R CA 4.025 59.995 56.100 -0.216 0.000 0.944 254 R CB -0.229 30.070 30.300 -0.003 0.000 0.857 254 R HN -0.526 7.713 8.270 -0.052 0.000 0.435 255 T N 1.420 115.933 114.554 -0.068 0.000 2.737 255 T HA -0.267 nan 4.350 nan 0.000 0.269 255 T C 2.682 177.342 174.700 -0.066 0.000 1.040 255 T CA 4.307 66.409 62.100 0.002 0.000 1.142 255 T CB -0.659 68.257 68.868 0.081 0.000 0.861 255 T HN -0.579 7.637 8.240 -0.040 0.000 0.456 256 L N 0.776 121.916 121.223 -0.139 0.000 2.109 256 L HA -0.172 nan 4.340 nan 0.000 0.207 256 L C 1.063 177.792 176.870 -0.235 0.000 1.086 256 L CA 2.981 57.737 54.840 -0.140 0.000 0.760 256 L CB 0.091 42.084 42.059 -0.110 0.000 0.910 256 L HN -0.298 7.723 8.230 -0.162 0.112 0.437 257 V N -1.841 117.821 119.914 -0.421 0.000 2.591 257 V HA -0.252 nan 4.120 nan 0.000 0.249 257 V C 1.715 177.482 176.094 -0.545 0.000 1.053 257 V CA 3.240 65.214 62.300 -0.544 0.000 1.068 257 V CB -0.162 31.187 31.823 -0.790 0.000 0.689 257 V HN -0.240 7.527 8.190 -0.468 0.143 0.462 258 Y N -4.589 115.667 120.300 -0.075 0.000 2.607 258 Y HA 0.229 nan 4.550 nan 0.000 0.276 258 Y C -0.780 175.098 175.900 -0.036 0.000 1.117 258 Y CA -0.448 57.621 58.100 -0.051 0.000 1.273 258 Y CB 1.952 40.383 38.460 -0.048 0.000 1.282 258 Y HN 0.283 8.367 8.280 -0.326 0.000 0.514 259 G N -2.990 105.861 108.800 0.085 0.000 3.209 259 G HA2 -0.316 nan 3.960 nan 0.000 0.686 259 G HA3 -0.316 nan 3.960 nan 0.000 0.686 259 G C -1.396 173.560 174.900 0.093 0.000 1.065 259 G CA -0.157 44.987 45.100 0.074 0.000 0.812 259 G HN -0.616 7.696 8.290 0.036 0.000 0.573 260 G N 0.883 109.752 108.800 0.114 0.000 2.393 260 G HA2 0.435 nan 3.960 nan 0.000 0.264 260 G HA3 0.435 nan 3.960 nan 0.000 0.264 260 G C -3.123 171.905 174.900 0.214 0.000 1.221 260 G CA 0.200 45.390 45.100 0.151 0.000 0.912 260 G HN -0.256 8.103 8.290 0.116 0.000 0.483 261 I N -1.072 119.661 120.570 0.272 0.000 2.865 261 I HA 1.047 nan 4.170 nan 0.000 0.302 261 I C -2.928 173.344 176.117 0.258 0.000 1.140 261 I CA -2.635 58.819 61.300 0.258 0.000 1.021 261 I CB 3.873 42.034 38.000 0.269 0.000 1.233 261 I HN -0.037 8.352 8.210 0.297 0.000 0.427 262 F N 7.649 127.687 119.950 0.148 0.000 2.540 262 F HA 0.825 nan 4.527 nan 0.000 0.317 262 F C -2.713 173.181 175.800 0.156 0.000 1.104 262 F CA -1.968 56.124 58.000 0.155 0.000 0.913 262 F CB 4.119 43.186 39.000 0.111 0.000 1.170 262 F HN 0.431 8.888 8.300 0.262 0.000 0.450 263 M N 3.770 122.922 119.600 -0.747 0.000 2.421 263 M HA 0.617 nan 4.480 nan 0.000 0.287 263 M C -2.923 173.214 176.300 -0.273 0.000 1.183 263 M CA -0.450 54.659 55.300 -0.319 0.000 0.916 263 M CB 3.966 36.498 32.600 -0.113 0.000 1.701 263 M HN 0.254 7.989 8.290 -0.925 0.000 0.470 264 Y N 2.432 122.680 120.300 -0.085 0.000 2.359 264 Y HA 0.480 nan 4.550 nan 0.000 0.336 264 Y C -3.352 172.587 175.900 0.066 0.000 1.098 264 Y CA -2.190 55.937 58.100 0.044 0.000 1.272 264 Y CB 2.635 41.208 38.460 0.188 0.000 1.112 264 Y HN 0.867 9.250 8.280 0.172 0.000 0.481 265 P HA 0.192 nan 4.420 nan 0.000 0.258 265 P C -0.185 177.190 177.300 0.124 0.000 1.174 265 P CA 0.186 63.393 63.100 0.177 0.000 0.899 265 P CB 0.713 32.490 31.700 0.127 0.000 1.163 266 A N -1.663 121.158 122.820 0.002 0.000 2.477 266 A HA -0.425 nan 4.320 nan 0.000 0.330 266 A C 0.942 178.461 177.584 -0.108 0.000 1.481 266 A CA 1.478 53.451 52.037 -0.106 0.000 1.208 266 A CB -1.841 16.987 19.000 -0.287 0.000 0.778 266 A HN 0.428 8.542 8.150 -0.060 0.000 0.440 267 N N -4.984 113.713 118.700 -0.006 0.000 2.646 267 N HA -0.472 nan 4.740 nan 0.000 0.232 267 N C -0.824 174.646 175.510 -0.067 0.000 0.759 267 N CA 3.021 56.077 53.050 0.010 0.000 1.849 267 N CB -0.084 38.466 38.487 0.104 0.000 0.898 267 N HN 0.244 8.534 8.380 0.037 0.112 0.580 268 K N 1.298 121.557 120.400 -0.236 0.000 2.262 268 K HA 0.159 nan 4.320 nan 0.000 0.282 268 K C -0.738 175.756 176.600 -0.177 0.000 1.066 268 K CA -0.771 55.359 56.287 -0.262 0.000 0.901 268 K CB -0.457 31.712 32.500 -0.551 0.000 1.089 268 K HN -0.127 7.838 8.250 -0.366 0.065 0.476 269 K N 2.478 122.819 120.400 -0.099 0.000 2.442 269 K HA -0.169 nan 4.320 nan 0.000 1.000 269 K C -1.348 175.235 176.600 -0.028 0.000 1.285 269 K CA 0.276 56.533 56.287 -0.051 0.000 1.097 269 K CB 0.131 32.609 32.500 -0.036 0.000 3.435 269 K HN -0.247 7.949 8.250 -0.089 0.000 0.107 270 S N 0.389 116.081 115.700 -0.013 0.000 2.603 270 S HA 0.209 nan 4.470 nan 0.000 0.232 270 S C -1.566 173.035 174.600 0.001 0.000 1.016 270 S CA -0.642 57.558 58.200 -0.000 0.000 0.976 270 S CB 0.301 63.505 63.200 0.007 0.000 0.921 270 S HN 0.169 8.471 8.310 -0.014 0.000 0.516 271 P HA -0.111 nan 4.420 nan 0.000 0.231 271 P C -1.645 175.653 177.300 -0.003 0.000 1.210 271 P CA 0.819 63.916 63.100 -0.004 0.000 1.332 271 P CB -0.300 31.395 31.700 -0.007 0.000 1.594 272 K N 1.349 121.754 120.400 0.008 0.000 2.120 272 K HA 0.263 nan 4.320 nan 0.000 0.245 272 K C 0.146 176.767 176.600 0.036 0.000 1.024 272 K CA -0.697 55.605 56.287 0.025 0.000 0.906 272 K CB 1.287 33.813 32.500 0.043 0.000 1.051 272 K HN -0.339 7.938 8.250 0.008 -0.023 0.491 273 G N -1.009 107.840 108.800 0.082 0.000 2.395 273 G HA2 -0.311 nan 3.960 nan 0.000 0.201 273 G HA3 -0.311 nan 3.960 nan 0.000 0.201 273 G C -1.903 172.992 174.900 -0.009 0.000 1.206 273 G CA 0.112 45.259 45.100 0.078 0.000 1.210 273 G HN -0.049 8.301 8.290 0.100 0.000 0.557 274 K N -1.100 119.196 120.400 -0.172 0.000 1.730 274 K HA -0.034 nan 4.320 nan 0.000 0.106 274 K C -1.247 175.226 176.600 -0.211 0.000 2.380 274 K CA 0.732 56.902 56.287 -0.194 0.000 1.129 274 K CB 1.290 33.588 32.500 -0.336 0.000 2.650 274 K HN 0.096 8.247 8.250 -0.164 0.000 0.393 275 L N 0.125 121.175 121.223 -0.288 0.000 2.367 275 L HA 0.153 nan 4.340 nan 0.000 0.275 275 L C -1.039 175.737 176.870 -0.157 0.000 1.129 275 L CA 0.186 54.913 54.840 -0.189 0.000 0.839 275 L CB 0.059 42.019 42.059 -0.164 0.000 1.133 275 L HN -0.073 7.921 8.230 -0.393 0.000 0.453 276 R N 1.828 122.206 120.500 -0.202 0.000 2.357 276 R HA 0.261 nan 4.340 nan 0.000 0.296 276 R C 0.733 176.786 176.300 -0.412 0.000 1.052 276 R CA -0.288 55.596 56.100 -0.360 0.000 0.988 276 R CB 0.259 30.197 30.300 -0.604 0.000 1.025 276 R HN -0.146 8.325 8.270 -0.162 -0.297 0.469 277 L N 5.499 126.533 121.223 -0.315 0.000 1.961 277 L HA -0.263 nan 4.340 nan 0.000 0.210 277 L C 0.499 177.247 176.870 -0.203 0.000 1.072 277 L CA 3.663 58.387 54.840 -0.193 0.000 0.749 277 L CB 0.066 42.057 42.059 -0.114 0.000 0.889 277 L HN 0.587 8.546 8.230 -0.275 0.106 0.432 278 L N -3.721 117.347 121.223 -0.260 0.000 2.043 278 L HA -0.392 nan 4.340 nan 0.000 0.212 278 L C 0.889 177.759 176.870 -0.000 0.000 1.075 278 L CA 2.867 57.658 54.840 -0.082 0.000 0.752 278 L CB 0.138 42.212 42.059 0.024 0.000 0.891 278 L HN -0.061 7.979 8.230 -0.317 0.000 0.432 279 Y N -11.745 108.552 120.300 -0.006 0.000 2.445 279 Y HA 0.111 nan 4.550 nan 0.000 0.247 279 Y C -0.361 175.537 175.900 -0.004 0.000 1.129 279 Y CA -1.094 57.002 58.100 -0.006 0.000 1.251 279 Y CB 0.360 38.807 38.460 -0.022 0.000 1.176 279 Y HN -0.608 7.092 8.280 -0.966 0.000 0.522 280 E N -0.107 120.083 120.200 -0.016 0.000 2.182 280 E HA 0.077 nan 4.350 nan 0.000 0.195 280 E C 1.525 178.109 176.600 -0.027 0.000 0.933 280 E CA 2.237 58.640 56.400 0.004 0.000 0.940 280 E CB 1.768 31.450 29.700 -0.029 0.000 0.945 280 E HN -0.138 7.980 8.360 -0.223 0.108 0.477 281 C N 0.844 120.111 119.300 -0.055 0.000 2.432 281 C HA -0.282 nan 4.460 nan 0.000 0.277 281 C C 1.966 176.961 174.990 0.009 0.000 1.249 281 C CA 5.017 64.025 59.018 -0.017 0.000 1.725 281 C CB -1.293 26.434 27.740 -0.022 0.000 2.028 281 C HN 0.165 8.332 8.230 -0.105 0.000 0.477 282 N N -0.909 117.795 118.700 0.006 0.000 2.216 282 N HA 0.042 nan 4.740 nan 0.000 0.183 282 N C -1.008 174.527 175.510 0.041 0.000 1.017 282 N CA 4.145 57.220 53.050 0.040 0.000 0.861 282 N CB -1.448 37.068 38.487 0.049 0.000 0.986 282 N HN 0.195 8.562 8.380 -0.022 0.000 0.428 283 P HA -0.243 nan 4.420 nan 0.000 0.214 283 P C 1.257 178.583 177.300 0.044 0.000 1.163 283 P CA 2.761 65.834 63.100 -0.045 0.000 0.889 283 P CB -0.148 31.486 31.700 -0.111 0.000 0.790 284 M N -2.462 117.163 119.600 0.043 0.000 2.065 284 M HA -0.369 nan 4.480 nan 0.000 0.259 284 M C 2.254 178.598 176.300 0.073 0.000 1.069 284 M CA 2.382 57.716 55.300 0.056 0.000 1.110 284 M CB -1.436 31.155 32.600 -0.015 0.000 1.328 284 M HN -0.680 7.621 8.290 0.018 0.000 0.405 285 A N -1.025 121.836 122.820 0.069 0.000 1.917 285 A HA -0.340 nan 4.320 nan 0.000 0.219 285 A C 1.735 179.362 177.584 0.071 0.000 1.182 285 A CA 3.157 55.235 52.037 0.069 0.000 0.633 285 A CB -1.109 17.932 19.000 0.068 0.000 0.819 285 A HN 0.246 8.431 8.150 0.057 0.000 0.448 286 Y N -1.350 118.945 120.300 -0.009 0.000 2.207 286 Y HA -0.476 nan 4.550 nan 0.000 0.287 286 Y C 2.139 178.028 175.900 -0.018 0.000 1.156 286 Y CA 4.087 62.177 58.100 -0.016 0.000 1.182 286 Y CB 0.116 38.551 38.460 -0.043 0.000 0.979 286 Y HN -0.253 8.154 8.280 0.212 0.000 0.521 287 V N 0.055 120.057 119.914 0.146 0.000 2.323 287 V HA -0.526 nan 4.120 nan 0.000 0.244 287 V C 1.850 177.947 176.094 0.005 0.000 1.041 287 V CA 4.330 66.681 62.300 0.085 0.000 1.025 287 V CB -0.786 31.100 31.823 0.105 0.000 0.656 287 V HN -0.249 7.928 8.190 0.174 0.118 0.451 288 M N -0.395 119.218 119.600 0.021 0.000 2.065 288 M HA -0.449 nan 4.480 nan 0.000 0.259 288 M C 2.153 178.436 176.300 -0.028 0.000 1.071 288 M CA 2.983 58.289 55.300 0.010 0.000 1.109 288 M CB -0.507 32.113 32.600 0.032 0.000 1.313 288 M HN 0.007 8.327 8.290 0.049 0.000 0.408 289 E N -1.477 118.688 120.200 -0.059 0.000 2.085 289 E HA -0.390 nan 4.350 nan 0.000 0.194 289 E C 2.877 179.396 176.600 -0.134 0.000 0.994 289 E CA 3.245 59.589 56.400 -0.094 0.000 0.801 289 E CB -0.465 29.158 29.700 -0.129 0.000 0.743 289 E HN 0.220 8.552 8.360 -0.047 0.000 0.453 290 K N -2.570 117.707 120.400 -0.204 0.000 2.362 290 K HA -0.160 nan 4.320 nan 0.000 0.200 290 K C 0.404 176.952 176.600 -0.086 0.000 1.046 290 K CA 1.385 57.561 56.287 -0.185 0.000 0.952 290 K CB -0.233 32.118 32.500 -0.249 0.000 0.753 290 K HN -0.110 7.922 8.250 -0.242 0.072 0.466 291 A N -5.767 117.017 122.820 -0.061 0.000 2.348 291 A HA 0.261 nan 4.320 nan 0.000 0.224 291 A C -0.597 176.970 177.584 -0.029 0.000 1.227 291 A CA -0.441 51.574 52.037 -0.036 0.000 0.885 291 A CB 0.700 19.684 19.000 -0.026 0.000 0.933 291 A HN -0.454 7.505 8.150 -0.064 0.153 0.506 292 G N -3.999 104.781 108.800 -0.032 0.000 2.163 292 G HA2 -0.258 nan 3.960 nan 0.000 0.213 292 G HA3 -0.258 nan 3.960 nan 0.000 0.213 292 G C -0.235 174.662 174.900 -0.005 0.000 0.991 292 G CA -0.416 44.672 45.100 -0.018 0.000 0.653 292 G HN -0.075 7.990 8.290 -0.048 0.196 0.518 293 G N 0.138 108.937 108.800 -0.002 0.000 2.557 293 G HA2 0.602 nan 3.960 nan 0.000 0.302 293 G HA3 0.602 nan 3.960 nan 0.000 0.302 293 G C -2.006 172.901 174.900 0.012 0.000 1.311 293 G CA -1.343 43.767 45.100 0.017 0.000 1.030 293 G HN -0.362 7.811 8.290 -0.012 0.110 0.509 294 L N -2.942 118.296 121.223 0.024 0.000 2.371 294 L HA 0.496 nan 4.340 nan 0.000 0.262 294 L C -2.159 174.729 176.870 0.031 0.000 1.006 294 L CA -1.227 53.624 54.840 0.018 0.000 0.818 294 L CB 3.738 45.807 42.059 0.017 0.000 1.354 294 L HN -0.013 8.239 8.230 0.038 0.000 0.415 295 A N -0.304 122.533 122.820 0.029 0.000 2.381 295 A HA 0.747 nan 4.320 nan 0.000 0.299 295 A C -1.596 176.007 177.584 0.032 0.000 1.049 295 A CA -0.555 51.510 52.037 0.045 0.000 0.715 295 A CB 2.731 21.766 19.000 0.057 0.000 1.222 295 A HN 0.258 8.420 8.150 0.019 0.000 0.428 296 T N 4.350 118.922 114.554 0.030 0.000 2.906 296 T HA 0.584 nan 4.350 nan 0.000 0.295 296 T C 0.108 174.809 174.700 0.001 0.000 1.061 296 T CA -0.809 61.294 62.100 0.005 0.000 1.000 296 T CB 3.061 71.924 68.868 -0.009 0.000 1.103 296 T HN 0.481 8.748 8.240 0.044 0.000 0.486 297 T N 2.136 116.673 114.554 -0.028 0.000 3.148 297 T HA 0.126 nan 4.350 nan 0.000 0.253 297 T C 1.029 175.646 174.700 -0.138 0.000 1.134 297 T CA 1.824 63.893 62.100 -0.051 0.000 1.051 297 T CB -0.019 68.819 68.868 -0.050 0.000 0.959 297 T HN 0.823 8.946 8.240 -0.028 0.100 0.525 298 G N 1.303 110.009 108.800 -0.158 0.000 3.922 298 G HA2 -0.409 nan 3.960 nan 0.000 0.208 298 G HA3 -0.409 nan 3.960 nan 0.000 0.208 298 G C -0.573 174.146 174.900 -0.303 0.000 1.491 298 G CA 0.808 45.706 45.100 -0.337 0.000 1.017 298 G HN -0.104 8.049 8.290 -0.089 0.084 0.603 299 K N 1.932 122.150 120.400 -0.304 0.000 2.166 299 K HA 0.095 nan 4.320 nan 0.000 0.201 299 K C 0.128 176.667 176.600 -0.102 0.000 1.052 299 K CA 0.988 57.163 56.287 -0.186 0.000 0.969 299 K CB 0.692 33.087 32.500 -0.176 0.000 0.761 299 K HN -0.262 7.738 8.250 -0.345 0.043 0.459 300 E N -1.653 118.493 120.200 -0.090 0.000 2.222 300 E HA 0.143 nan 4.350 nan 0.000 0.272 300 E C -2.172 174.406 176.600 -0.036 0.000 0.982 300 E CA -1.185 55.185 56.400 -0.050 0.000 0.842 300 E CB 2.771 32.447 29.700 -0.040 0.000 1.144 300 E HN -0.321 7.971 8.360 -0.112 0.000 0.397 301 A N 2.211 125.021 122.820 -0.018 0.000 2.260 301 A HA 0.363 nan 4.320 nan 0.000 0.314 301 A C 0.492 178.079 177.584 0.006 0.000 1.257 301 A CA -0.711 51.323 52.037 -0.005 0.000 0.871 301 A CB 0.927 19.927 19.000 -0.000 0.000 1.166 301 A HN 0.377 8.519 8.150 -0.014 0.000 0.522 302 V N 5.398 125.320 119.914 0.014 0.000 2.407 302 V HA -0.328 nan 4.120 nan 0.000 0.248 302 V C 1.423 177.540 176.094 0.037 0.000 1.055 302 V CA 3.798 66.111 62.300 0.023 0.000 1.049 302 V CB -0.071 31.770 31.823 0.030 0.000 0.662 302 V HN 0.097 8.296 8.190 0.015 0.000 0.455 303 L N -3.233 118.019 121.223 0.048 0.000 2.551 303 L HA -0.263 nan 4.340 nan 0.000 0.228 303 L C 0.819 177.732 176.870 0.072 0.000 1.153 303 L CA 2.081 56.966 54.840 0.076 0.000 0.851 303 L CB -0.708 41.405 42.059 0.091 0.000 0.959 303 L HN -0.001 8.253 8.230 0.039 0.000 0.451 304 D N -2.072 118.355 120.400 0.045 0.000 2.407 304 D HA 0.049 nan 4.640 nan 0.000 0.208 304 D C -0.034 176.281 176.300 0.025 0.000 1.083 304 D CA 0.545 54.567 54.000 0.036 0.000 0.844 304 D CB 0.803 41.618 40.800 0.025 0.000 0.967 304 D HN -0.597 7.735 8.370 0.035 0.059 0.506 305 I N 0.577 121.160 120.570 0.022 0.000 2.752 305 I HA -0.256 nan 4.170 nan 0.000 0.287 305 I C -1.396 174.731 176.117 0.017 0.000 1.188 305 I CA 1.528 62.835 61.300 0.013 0.000 1.427 305 I CB 0.635 38.640 38.000 0.008 0.000 1.365 305 I HN -0.845 7.231 8.210 0.026 0.149 0.585 306 V N 6.296 126.215 119.914 0.007 0.000 2.435 306 V HA 0.268 nan 4.120 nan 0.000 0.290 306 V C -1.683 174.409 176.094 -0.002 0.000 1.030 306 V CA -2.685 59.615 62.300 0.001 0.000 0.881 306 V CB 1.003 32.823 31.823 -0.005 0.000 0.983 306 V HN 0.379 8.571 8.190 0.003 0.000 0.445 307 P HA 0.451 nan 4.420 nan 0.000 0.276 307 P C -1.531 175.765 177.300 -0.007 0.000 1.252 307 P CA -0.679 62.418 63.100 -0.005 0.000 0.802 307 P CB 1.225 32.925 31.700 -0.001 0.000 1.035 308 T N -0.849 113.703 114.554 -0.003 0.000 3.010 308 T HA 0.135 nan 4.350 nan 0.000 0.252 308 T C -0.878 173.827 174.700 0.007 0.000 0.963 308 T CA 0.838 62.938 62.100 0.000 0.000 0.952 308 T CB 1.171 70.040 68.868 0.001 0.000 1.182 308 T HN 0.475 9.069 8.240 -0.002 -0.356 0.495 309 D N 0.538 120.946 120.400 0.012 0.000 2.601 309 D HA 0.213 nan 4.640 nan 0.000 0.230 309 D C 0.281 176.594 176.300 0.021 0.000 1.106 309 D CA -1.846 52.172 54.000 0.029 0.000 0.873 309 D CB 1.710 42.537 40.800 0.045 0.000 1.515 309 D HN -0.729 7.830 8.370 0.007 -0.185 0.468 310 I N -2.013 118.566 120.570 0.015 0.000 2.676 310 I HA 0.027 nan 4.170 nan 0.000 0.259 310 I C -0.162 175.917 176.117 -0.064 0.000 1.194 310 I CA 1.786 63.061 61.300 -0.042 0.000 1.473 310 I CB 0.304 38.231 38.000 -0.122 0.000 1.096 310 I HN 0.362 8.594 8.210 0.037 0.000 0.443 311 H N -2.269 116.835 119.070 0.058 0.000 2.592 311 H HA 0.293 nan 4.556 nan 0.000 0.279 311 H C -0.661 174.647 175.328 -0.032 0.000 1.089 311 H CA -0.749 55.332 56.048 0.055 0.000 1.150 311 H CB 0.517 30.323 29.762 0.074 0.000 1.575 311 H HN -0.496 8.113 8.280 0.145 -0.242 0.547 312 Q N 0.693 120.518 119.800 0.042 0.000 2.454 312 Q HA -0.075 nan 4.340 nan 0.000 0.247 312 Q C -0.915 175.045 176.000 -0.067 0.000 1.028 312 Q CA 0.159 55.959 55.803 -0.005 0.000 0.910 312 Q CB 0.937 29.670 28.738 -0.009 0.000 1.276 312 Q HN -0.670 7.548 8.270 0.027 0.068 0.489 313 R N -0.603 119.867 120.500 -0.049 0.000 2.532 313 R HA 0.707 nan 4.340 nan 0.000 0.295 313 R C -1.267 175.005 176.300 -0.048 0.000 0.968 313 R CA -1.411 54.652 56.100 -0.061 0.000 0.916 313 R CB 1.393 31.669 30.300 -0.040 0.000 1.124 313 R HN 0.192 8.445 8.270 -0.029 0.000 0.463 314 A N 3.031 125.820 122.820 -0.050 0.000 2.515 314 A HA 0.502 nan 4.320 nan 0.000 0.298 314 A C -3.174 174.412 177.584 0.004 0.000 1.059 314 A CA -2.349 49.674 52.037 -0.024 0.000 0.698 314 A CB 2.104 21.087 19.000 -0.028 0.000 1.289 314 A HN 0.501 8.609 8.150 -0.069 0.000 0.404 315 P HA 0.326 nan 4.420 nan 0.000 0.280 315 P C -2.077 175.270 177.300 0.078 0.000 1.244 315 P CA -0.114 63.029 63.100 0.072 0.000 0.784 315 P CB 0.416 32.145 31.700 0.049 0.000 0.913 316 I N 2.841 123.493 120.570 0.137 0.000 2.769 316 I HA 0.854 nan 4.170 nan 0.000 0.298 316 I C -2.453 173.765 176.117 0.169 0.000 1.128 316 I CA -1.621 59.764 61.300 0.142 0.000 1.031 316 I CB 4.296 42.391 38.000 0.159 0.000 1.235 316 I HN 0.121 8.448 8.210 0.195 0.000 0.423 317 I N 5.177 125.828 120.570 0.135 0.000 2.571 317 I HA 0.774 nan 4.170 nan 0.000 0.289 317 I C -2.193 174.007 176.117 0.138 0.000 1.115 317 I CA -0.836 60.532 61.300 0.114 0.000 1.045 317 I CB 2.971 41.001 38.000 0.051 0.000 1.238 317 I HN 0.058 8.333 8.210 0.109 0.000 0.424 318 L N 1.265 122.607 121.223 0.199 0.000 2.465 318 L HA 0.934 nan 4.340 nan 0.000 0.257 318 L C -1.724 175.254 176.870 0.181 0.000 0.988 318 L CA -1.405 53.541 54.840 0.176 0.000 0.827 318 L CB 3.208 45.381 42.059 0.191 0.000 1.397 318 L HN 0.801 9.172 8.230 0.234 0.000 0.410 319 G N -1.952 106.923 108.800 0.123 0.000 2.302 319 G HA2 -0.115 nan 3.960 nan 0.000 0.264 319 G HA3 -0.115 nan 3.960 nan 0.000 0.264 319 G C -1.648 173.304 174.900 0.087 0.000 1.335 319 G CA 0.056 45.226 45.100 0.116 0.000 0.982 319 G HN -0.399 7.948 8.290 0.094 0.000 0.473 320 S N 2.460 118.217 115.700 0.095 0.000 2.593 320 S HA -0.051 nan 4.470 nan 0.000 0.300 320 S C -0.284 174.361 174.600 0.076 0.000 1.267 320 S CA 0.838 59.087 58.200 0.082 0.000 1.065 320 S CB -0.559 62.703 63.200 0.104 0.000 0.807 320 S HN -0.249 8.131 8.310 0.116 0.000 0.499 321 P HA -0.250 nan 4.420 nan 0.000 0.211 321 P C 2.104 179.439 177.300 0.059 0.000 1.181 321 P CA 2.326 65.455 63.100 0.048 0.000 0.929 321 P CB 0.219 31.940 31.700 0.035 0.000 0.789 322 E N -0.882 119.359 120.200 0.069 0.000 2.108 322 E HA -0.460 nan 4.350 nan 0.000 0.203 322 E C 2.065 178.728 176.600 0.105 0.000 1.022 322 E CA 3.477 59.925 56.400 0.080 0.000 0.823 322 E CB -0.474 29.278 29.700 0.087 0.000 0.744 322 E HN -0.285 8.115 8.360 0.066 0.000 0.456 323 D N -1.558 118.927 120.400 0.142 0.000 2.144 323 D HA -0.174 nan 4.640 nan 0.000 0.200 323 D C 2.515 178.867 176.300 0.086 0.000 0.978 323 D CA 3.306 57.424 54.000 0.196 0.000 0.833 323 D CB -0.079 40.888 40.800 0.278 0.000 0.961 323 D HN -0.045 8.410 8.370 0.142 0.000 0.470 324 V N 0.101 120.040 119.914 0.041 0.000 2.379 324 V HA -0.297 nan 4.120 nan 0.000 0.245 324 V C 2.058 178.140 176.094 -0.020 0.000 1.044 324 V CA 3.824 66.107 62.300 -0.028 0.000 1.036 324 V CB -0.709 31.118 31.823 0.008 0.000 0.664 324 V HN -0.237 7.995 8.190 0.070 0.000 0.453 325 T N 2.198 116.765 114.554 0.021 0.000 2.665 325 T HA -0.487 nan 4.350 nan 0.000 0.268 325 T C 1.333 176.051 174.700 0.031 0.000 1.035 325 T CA 4.997 67.114 62.100 0.027 0.000 1.151 325 T CB -0.757 68.134 68.868 0.038 0.000 0.862 325 T HN 0.154 8.415 8.240 0.036 0.000 0.438 326 E N 1.564 121.796 120.200 0.055 0.000 2.033 326 E HA -0.395 nan 4.350 nan 0.000 0.199 326 E C 1.863 178.487 176.600 0.041 0.000 1.011 326 E CA 3.468 59.926 56.400 0.097 0.000 0.815 326 E CB -0.109 29.725 29.700 0.224 0.000 0.755 326 E HN -0.200 8.209 8.360 0.070 -0.007 0.451 327 L N -1.582 119.552 121.223 -0.149 0.000 2.191 327 L HA -0.220 nan 4.340 nan 0.000 0.212 327 L C 1.525 178.379 176.870 -0.027 0.000 1.103 327 L CA 2.504 57.190 54.840 -0.257 0.000 0.769 327 L CB -0.508 41.231 42.059 -0.534 0.000 0.908 327 L HN -0.750 7.274 8.230 -0.212 0.078 0.438 328 L N -1.343 119.897 121.223 0.027 0.000 2.068 328 L HA -0.454 nan 4.340 nan 0.000 0.204 328 L C 1.988 178.905 176.870 0.077 0.000 1.076 328 L CA 3.546 58.440 54.840 0.090 0.000 0.753 328 L CB -0.747 41.338 42.059 0.045 0.000 0.910 328 L HN -0.024 8.073 8.230 -0.006 0.129 0.439 329 E N -0.476 119.751 120.200 0.044 0.000 2.118 329 E HA -0.408 nan 4.350 nan 0.000 0.195 329 E C 2.823 179.444 176.600 0.034 0.000 0.992 329 E CA 3.146 59.572 56.400 0.043 0.000 0.804 329 E CB -0.214 29.509 29.700 0.038 0.000 0.741 329 E HN -0.012 8.369 8.360 0.035 0.000 0.458 330 I N -0.069 120.492 120.570 -0.015 0.000 2.113 330 I HA -0.543 nan 4.170 nan 0.000 0.238 330 I C 1.971 177.979 176.117 -0.180 0.000 1.070 330 I CA 4.001 65.222 61.300 -0.132 0.000 1.332 330 I CB 0.025 37.881 38.000 -0.240 0.000 1.044 330 I HN -0.413 7.794 8.210 -0.007 -0.000 0.402 331 Y N -1.571 118.622 120.300 -0.179 0.000 2.256 331 Y HA -0.514 nan 4.550 nan 0.000 0.288 331 Y C 2.447 178.342 175.900 -0.008 0.000 1.155 331 Y CA 3.122 61.148 58.100 -0.124 0.000 1.203 331 Y CB -0.568 37.840 38.460 -0.086 0.000 0.980 331 Y HN -0.057 8.164 8.280 0.001 0.059 0.530 332 Q N -1.979 117.921 119.800 0.166 0.000 2.050 332 Q HA -0.278 nan 4.340 nan 0.000 0.202 332 Q C 1.757 177.843 176.000 0.144 0.000 0.980 332 Q CA 2.596 58.473 55.803 0.123 0.000 0.840 332 Q CB -0.154 28.633 28.738 0.080 0.000 0.898 332 Q HN 0.158 8.475 8.270 0.132 0.033 0.424 333 K N 0.419 120.927 120.400 0.181 0.000 2.997 333 K HA 0.038 nan 4.320 nan 0.000 0.249 333 K C -1.334 175.443 176.600 0.296 0.000 1.284 333 K CA -0.356 56.039 56.287 0.181 0.000 1.245 333 K CB -0.822 31.761 32.500 0.139 0.000 1.670 333 K HN -0.554 7.805 8.250 0.180 0.000 0.385 334 H N -0.434 118.672 119.070 0.061 0.000 3.997 334 H HA 0.183 nan 4.556 nan 0.000 0.371 334 H C -1.855 173.521 175.328 0.080 0.000 1.530 334 H CA -0.414 55.672 56.048 0.063 0.000 1.082 334 H CB 2.260 32.064 29.762 0.071 0.000 1.466 334 H HN -0.502 7.845 8.280 0.242 0.078 0.793 335 A N 0.000 122.970 122.820 0.250 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.132 52.037 0.159 0.000 0.836 335 A CB 0.000 19.063 19.000 0.106 0.000 0.831 335 A HN 0.000 8.349 8.150 0.331 0.000 0.486