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 2pgz_1_A DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NRSXXYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.284 176.300 -0.027 0.000 2.045 -5 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 -5 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 -4 D N 0.813 121.190 120.400 -0.038 0.000 2.224 -4 D HA -0.053 4.587 4.640 0.001 0.000 0.205 -4 D C 1.236 177.479 176.300 -0.096 0.000 0.965 -4 D CA 0.989 54.958 54.000 -0.052 0.000 0.852 -4 D CB -0.034 40.740 40.800 -0.044 0.000 0.947 -4 D HN 0.197 nan 8.370 nan 0.000 0.494 -3 D N 0.328 120.656 120.400 -0.119 0.000 2.097 -3 D HA -0.132 4.508 4.640 0.001 0.000 0.195 -3 D C 1.273 177.385 176.300 -0.313 0.000 0.989 -3 D CA 1.101 54.956 54.000 -0.241 0.000 0.827 -3 D CB 0.080 40.780 40.800 -0.166 0.000 0.966 -3 D HN 0.115 nan 8.370 nan 0.000 0.456 -2 D N -0.256 120.083 120.400 -0.102 0.000 2.123 -2 D HA -0.120 4.521 4.640 0.001 0.000 0.196 -2 D C 1.856 178.155 176.300 -0.001 0.000 0.992 -2 D CA 0.978 54.983 54.000 0.009 0.000 0.833 -2 D CB 0.047 40.868 40.800 0.035 0.000 0.954 -2 D HN 0.170 nan 8.370 nan 0.000 0.455 -1 K N -0.008 120.371 120.400 -0.034 0.000 2.097 -1 K HA -0.036 4.284 4.320 0.001 0.000 0.205 -1 K C 2.100 178.681 176.600 -0.031 0.000 1.050 -1 K CA 0.575 56.850 56.287 -0.020 0.000 0.938 -1 K CB -0.093 32.393 32.500 -0.022 0.000 0.718 -1 K HN 0.164 nan 8.250 nan 0.000 0.442 0 L N -0.125 121.044 121.223 -0.090 0.000 2.056 0 L HA -0.186 4.154 4.340 0.001 0.000 0.207 0 L C 2.187 179.039 176.870 -0.030 0.000 1.078 0 L CA 1.417 56.201 54.840 -0.093 0.000 0.749 0 L CB -0.467 41.496 42.059 -0.160 0.000 0.901 0 L HN 0.313 nan 8.230 nan 0.000 0.433 1 H N -1.097 117.966 119.070 -0.011 0.000 2.387 1 H HA -0.155 4.401 4.556 0.001 0.000 0.299 1 H C 2.575 177.897 175.328 -0.011 0.000 1.090 1 H CA 1.279 57.320 56.048 -0.012 0.000 1.332 1 H CB 0.106 29.862 29.762 -0.010 0.000 1.386 1 H HN 0.409 nan 8.280 nan 0.000 0.516 2 S N 0.777 116.546 115.700 0.116 0.000 2.368 2 S HA -0.233 4.238 4.470 0.001 0.000 0.225 2 S C 1.970 176.586 174.600 0.027 0.000 1.030 2 S CA 1.255 59.492 58.200 0.062 0.000 0.999 2 S CB -0.223 63.006 63.200 0.047 0.000 0.844 2 S HN 0.479 nan 8.310 nan 0.000 0.459 3 Q N 1.266 121.076 119.800 0.017 0.000 2.050 3 Q HA 0.026 4.366 4.340 0.001 0.000 0.202 3 Q C 2.705 178.697 176.000 -0.015 0.000 0.980 3 Q CA 1.447 57.246 55.803 -0.007 0.000 0.840 3 Q CB -0.612 28.121 28.738 -0.009 0.000 0.898 3 Q HN 0.767 nan 8.270 nan 0.000 0.424 4 A N 1.619 124.447 122.820 0.013 0.000 1.883 4 A HA -0.243 4.077 4.320 0.001 0.000 0.217 4 A C 1.834 179.415 177.584 -0.005 0.000 1.186 4 A CA 1.700 53.744 52.037 0.012 0.000 0.624 4 A CB -0.597 18.436 19.000 0.056 0.000 0.822 4 A HN 0.304 nan 8.150 nan 0.000 0.444 5 N N -0.430 118.277 118.700 0.011 0.000 2.166 5 N HA -0.126 4.615 4.740 0.001 0.000 0.186 5 N C 1.610 177.093 175.510 -0.044 0.000 1.019 5 N CA 1.484 54.548 53.050 0.023 0.000 0.856 5 N CB -0.442 38.073 38.487 0.046 0.000 0.993 5 N HN 0.412 nan 8.380 nan 0.000 0.426 6 L N 1.150 122.308 121.223 -0.108 0.000 2.072 6 L HA 0.065 4.406 4.340 0.001 0.000 0.205 6 L C 2.149 178.830 176.870 -0.314 0.000 1.079 6 L CA 1.320 56.008 54.840 -0.253 0.000 0.752 6 L CB -0.631 41.318 42.059 -0.183 0.000 0.906 6 L HN 0.092 nan 8.230 nan 0.000 0.436 7 M N -1.059 118.430 119.600 -0.186 0.000 2.149 7 M HA -0.239 4.241 4.480 0.001 0.000 0.261 7 M C 2.456 178.646 176.300 -0.184 0.000 1.064 7 M CA 1.771 56.970 55.300 -0.167 0.000 1.102 7 M CB -0.401 32.147 32.600 -0.088 0.000 1.369 7 M HN 0.241 nan 8.290 nan 0.000 0.408 8 R N 0.563 120.984 120.500 -0.132 0.000 2.075 8 R HA -0.151 4.190 4.340 0.001 0.000 0.232 8 R C 2.159 178.362 176.300 -0.162 0.000 1.126 8 R CA 1.144 57.199 56.100 -0.076 0.000 0.963 8 R CB -0.277 30.039 30.300 0.025 0.000 0.858 8 R HN 0.246 nan 8.270 nan 0.000 0.435 9 L N 1.561 122.570 121.223 -0.356 0.000 2.012 9 L HA -0.183 4.157 4.340 0.001 0.000 0.210 9 L C 1.711 178.037 176.870 -0.907 0.000 1.073 9 L CA 1.943 56.229 54.840 -0.923 0.000 0.748 9 L CB -0.321 40.913 42.059 -1.374 0.000 0.891 9 L HN 0.064 nan 8.230 nan 0.000 0.431 10 K N -1.002 118.866 120.400 -0.887 0.000 2.097 10 K HA -0.140 4.181 4.320 0.001 0.000 0.206 10 K C 2.336 178.548 176.600 -0.646 0.000 1.049 10 K CA 1.410 57.095 56.287 -1.002 0.000 0.933 10 K CB -0.377 31.694 32.500 -0.714 0.000 0.717 10 K HN 0.453 nan 8.250 nan 0.000 0.442 11 S N 1.390 116.885 115.700 -0.340 0.000 2.368 11 S HA -0.181 4.289 4.470 0.001 0.000 0.225 11 S C 1.459 175.975 174.600 -0.139 0.000 1.030 11 S CA 1.677 59.785 58.200 -0.153 0.000 0.999 11 S CB -0.243 62.903 63.200 -0.091 0.000 0.844 11 S HN 0.172 nan 8.310 nan 0.000 0.459 12 D N 1.247 121.533 120.400 -0.190 0.000 2.117 12 D HA -0.023 4.617 4.640 0.001 0.000 0.197 12 D C 1.960 178.181 176.300 -0.130 0.000 0.987 12 D CA 1.059 54.990 54.000 -0.115 0.000 0.829 12 D CB -0.409 40.354 40.800 -0.062 0.000 0.961 12 D HN 0.402 nan 8.370 nan 0.000 0.460 13 L N -0.911 120.125 121.223 -0.312 0.000 2.109 13 L HA -0.028 4.312 4.340 0.001 0.000 0.207 13 L C 2.158 179.051 176.870 0.038 0.000 1.086 13 L CA 0.866 55.565 54.840 -0.235 0.000 0.760 13 L CB -0.221 41.531 42.059 -0.511 0.000 0.910 13 L HN 0.036 nan 8.230 nan 0.000 0.437 14 F N -1.376 118.569 119.950 -0.007 0.000 2.500 14 F HA 0.071 4.599 4.527 0.000 0.000 0.285 14 F C 2.191 178.005 175.800 0.022 0.000 1.088 14 F CA -0.112 57.901 58.000 0.023 0.000 1.432 14 F CB 0.089 39.095 39.000 0.010 0.000 1.131 14 F HN 0.042 nan 8.300 nan 0.000 0.582 15 N N 0.560 119.364 118.700 0.172 0.000 2.415 15 N HA -0.001 4.739 4.740 0.001 0.000 0.174 15 N C 1.506 177.059 175.510 0.072 0.000 1.048 15 N CA 0.517 53.631 53.050 0.106 0.000 0.895 15 N CB 0.062 38.590 38.487 0.070 0.000 1.036 15 N HN 0.335 nan 8.380 nan 0.000 0.449 16 R N -0.270 120.264 120.500 0.056 0.000 2.437 16 R HA 0.360 4.700 4.340 0.001 0.000 0.257 16 R C 0.048 176.383 176.300 0.058 0.000 0.927 16 R CA -0.184 55.944 56.100 0.047 0.000 1.078 16 R CB 0.341 30.659 30.300 0.029 0.000 1.161 16 R HN -0.179 nan 8.270 nan 0.000 0.529 21 P HA 0.438 nan 4.420 nan 0.000 0.263 21 P C 0.323 177.269 177.300 -0.591 0.000 1.448 21 P CA 0.857 63.733 63.100 -0.374 0.000 0.983 21 P CB 0.505 32.075 31.700 -0.217 0.000 1.481 22 G N 2.005 109.948 108.800 -1.429 0.000 2.756 22 G HA2 -0.103 3.858 3.960 0.001 0.000 0.678 22 G HA3 -0.103 3.858 3.960 0.001 0.000 0.678 22 G C -3.170 171.048 174.900 -1.136 0.000 1.349 22 G CA -0.831 43.406 45.100 -1.439 0.000 0.847 22 G HN 0.213 nan 8.290 nan 0.000 0.548 23 P HA 0.483 nan 4.420 nan 0.000 0.274 23 P C 0.285 177.438 177.300 -0.245 0.000 1.237 23 P CA 0.641 63.462 63.100 -0.466 0.000 0.793 23 P CB 1.341 32.751 31.700 -0.484 0.000 0.977 24 T N -2.769 111.718 114.554 -0.111 0.000 2.812 24 T HA 0.365 4.715 4.350 0.001 0.000 0.294 24 T C 1.018 175.731 174.700 0.021 0.000 1.159 24 T CA -0.849 61.244 62.100 -0.011 0.000 1.008 24 T CB 1.404 70.256 68.868 -0.027 0.000 1.289 24 T HN 0.177 nan 8.240 nan 0.000 0.514 25 K N 0.083 120.508 120.400 0.041 0.000 2.147 25 K HA -0.090 4.231 4.320 0.001 0.000 0.205 25 K C 1.324 177.944 176.600 0.033 0.000 1.049 25 K CA 1.655 57.972 56.287 0.050 0.000 0.936 25 K CB -0.131 32.372 32.500 0.005 0.000 0.722 25 K HN 0.536 nan 8.250 nan 0.000 0.446 26 D N 0.460 120.867 120.400 0.012 0.000 2.234 26 D HA -0.093 4.548 4.640 0.001 0.000 0.205 26 D C 0.176 176.484 176.300 0.013 0.000 0.962 26 D CA 1.066 55.072 54.000 0.009 0.000 0.855 26 D CB 0.133 40.933 40.800 0.001 0.000 0.951 26 D HN 0.115 nan 8.370 nan 0.000 0.500 27 D N 0.264 120.669 120.400 0.007 0.000 2.656 27 D HA 0.153 4.793 4.640 0.001 0.000 0.303 27 D C -2.635 173.663 176.300 -0.004 0.000 1.199 27 D CA -1.896 52.111 54.000 0.010 0.000 0.797 27 D CB 1.187 41.998 40.800 0.018 0.000 1.170 27 D HN -0.087 nan 8.370 nan 0.000 0.509 28 P HA 0.281 nan 4.420 nan 0.000 0.274 28 P C -0.801 176.491 177.300 -0.013 0.000 1.246 28 P CA -0.763 62.334 63.100 -0.006 0.000 0.795 28 P CB 1.541 33.260 31.700 0.032 0.000 1.006 29 L N 0.990 122.193 121.223 -0.034 0.000 2.381 29 L HA 0.495 4.835 4.340 0.001 0.000 0.268 29 L C -0.525 176.365 176.870 0.032 0.000 0.997 29 L CA -0.104 54.730 54.840 -0.009 0.000 0.818 29 L CB 1.977 43.993 42.059 -0.071 0.000 1.310 29 L HN 0.256 nan 8.230 nan 0.000 0.416 30 T N 3.876 118.472 114.554 0.069 0.000 2.749 30 T HA 0.559 4.909 4.350 0.001 0.000 0.287 30 T C -0.603 174.183 174.700 0.144 0.000 0.970 30 T CA -0.323 61.828 62.100 0.085 0.000 0.980 30 T CB 1.061 69.968 68.868 0.064 0.000 0.924 30 T HN 0.329 nan 8.240 nan 0.000 0.456 31 V N 4.271 124.271 119.914 0.143 0.000 2.398 31 V HA 0.358 4.479 4.120 0.001 0.000 0.286 31 V C 0.562 176.739 176.094 0.139 0.000 1.026 31 V CA -0.725 61.691 62.300 0.195 0.000 0.868 31 V CB 1.591 33.509 31.823 0.159 0.000 0.982 31 V HN 0.910 nan 8.190 nan 0.000 0.443 32 T N 7.150 121.788 114.554 0.140 0.000 2.806 32 T HA 0.632 4.983 4.350 0.001 0.000 0.290 32 T C -0.268 174.454 174.700 0.036 0.000 0.966 32 T CA -0.126 62.017 62.100 0.072 0.000 1.060 32 T CB 0.457 69.354 68.868 0.049 0.000 0.927 32 T HN 0.347 nan 8.240 nan 0.000 0.485 33 L N 2.256 123.471 121.223 -0.014 0.000 2.354 33 L HA 0.862 5.203 4.340 0.001 0.000 0.269 33 L C 0.436 177.201 176.870 -0.175 0.000 1.005 33 L CA -0.953 53.807 54.840 -0.133 0.000 0.819 33 L CB 2.236 44.214 42.059 -0.135 0.000 1.311 33 L HN 0.788 nan 8.230 nan 0.000 0.423 34 G N 1.300 109.887 108.800 -0.355 0.000 2.753 34 G HA2 0.649 4.609 3.960 0.001 0.000 0.297 34 G HA3 0.649 4.609 3.960 0.001 0.000 0.297 34 G C -1.725 172.883 174.900 -0.486 0.000 1.430 34 G CA -0.324 44.623 45.100 -0.255 0.000 1.040 34 G HN 0.216 nan 8.290 nan 0.000 0.530 35 F N 0.738 120.609 119.950 -0.132 0.000 2.450 35 F HA 0.593 5.121 4.527 0.001 0.000 0.332 35 F C 0.671 176.434 175.800 -0.063 0.000 1.093 35 F CA -0.506 57.403 58.000 -0.152 0.000 1.003 35 F CB 2.869 41.686 39.000 -0.305 0.000 1.151 35 F HN 0.220 nan 8.300 nan 0.000 0.474 36 T N 4.680 119.317 114.554 0.139 0.000 2.842 36 T HA 0.337 4.687 4.350 0.001 0.000 0.308 36 T C -0.876 173.854 174.700 0.049 0.000 1.041 36 T CA -0.412 61.733 62.100 0.075 0.000 0.964 36 T CB 0.613 69.518 68.868 0.063 0.000 0.972 36 T HN 0.320 nan 8.240 nan 0.000 0.460 37 L N 3.913 125.192 121.223 0.093 0.000 2.281 37 L HA 0.366 4.707 4.340 0.001 0.000 0.285 37 L C 1.190 178.155 176.870 0.158 0.000 1.074 37 L CA 0.429 55.361 54.840 0.153 0.000 0.817 37 L CB 0.824 42.981 42.059 0.163 0.000 1.168 37 L HN 0.628 nan 8.230 nan 0.000 0.434 38 Q N 1.756 121.554 119.800 -0.003 0.000 2.259 38 Q HA 0.130 4.471 4.340 0.001 0.000 0.201 38 Q C -0.501 175.312 176.000 -0.311 0.000 0.938 38 Q CA 0.539 56.240 55.803 -0.170 0.000 0.872 38 Q CB 0.710 29.250 28.738 -0.330 0.000 0.971 38 Q HN 0.741 nan 8.270 nan 0.000 0.494 39 D N -1.134 119.180 120.400 -0.142 0.000 2.769 39 D HA 0.270 4.910 4.640 0.001 0.000 0.219 39 D C -1.559 174.814 176.300 0.121 0.000 1.245 39 D CA -0.381 53.510 54.000 -0.182 0.000 0.801 39 D CB 1.434 42.155 40.800 -0.131 0.000 1.598 39 D HN -0.038 nan 8.370 nan 0.000 0.485 40 I N 3.775 124.496 120.570 0.250 0.000 2.291 40 I HA 0.158 4.329 4.170 0.001 0.000 0.290 40 I C 1.360 177.612 176.117 0.225 0.000 1.050 40 I CA -0.513 60.873 61.300 0.144 0.000 1.245 40 I CB 1.497 39.467 38.000 -0.049 0.000 1.405 40 I HN 0.272 nan 8.210 nan 0.000 0.478 41 V N 5.214 125.212 119.914 0.140 0.000 2.446 41 V HA -0.003 4.118 4.120 0.001 0.000 0.244 41 V C 0.780 177.011 176.094 0.228 0.000 1.039 41 V CA 1.233 63.627 62.300 0.157 0.000 1.045 41 V CB -0.308 31.561 31.823 0.077 0.000 0.681 41 V HN 0.690 nan 8.190 nan 0.000 0.459 42 K N -0.370 120.125 120.400 0.159 0.000 2.525 42 K HA 0.658 4.978 4.320 0.001 0.000 0.254 42 K C -1.672 174.943 176.600 0.024 0.000 0.934 42 K CA -0.335 56.048 56.287 0.161 0.000 0.802 42 K CB 2.200 34.757 32.500 0.094 0.000 1.295 42 K HN 0.147 nan 8.250 nan 0.000 0.433 43 A N 3.075 125.928 122.820 0.054 0.000 2.332 43 A HA 0.319 4.640 4.320 0.001 0.000 0.300 43 A C -1.474 176.137 177.584 0.045 0.000 1.153 43 A CA -0.602 51.417 52.037 -0.030 0.000 0.764 43 A CB 1.105 20.044 19.000 -0.102 0.000 1.174 43 A HN 0.670 nan 8.150 nan 0.000 0.467 44 D N 2.721 123.122 120.400 0.002 0.000 2.454 44 D HA 0.240 4.880 4.640 0.001 0.000 0.225 44 D C 1.240 177.539 176.300 -0.002 0.000 1.081 44 D CA 0.315 54.321 54.000 0.011 0.000 0.864 44 D CB 1.151 41.950 40.800 -0.002 0.000 1.040 44 D HN 0.433 nan 8.370 nan 0.000 0.517 45 S N 1.371 117.080 115.700 0.014 0.000 2.561 45 S HA -0.123 4.347 4.470 0.001 0.000 0.225 45 S C 1.735 176.335 174.600 -0.001 0.000 0.977 45 S CA 0.697 58.900 58.200 0.004 0.000 0.926 45 S CB -0.120 63.088 63.200 0.014 0.000 0.769 45 S HN 0.341 nan 8.310 nan 0.000 0.533 46 S N 1.713 117.414 115.700 0.002 0.000 2.436 46 S HA -0.044 4.426 4.470 0.001 0.000 0.228 46 S C 1.687 176.283 174.600 -0.007 0.000 1.014 46 S CA 0.975 59.175 58.200 -0.000 0.000 0.950 46 S CB -0.794 62.408 63.200 0.005 0.000 0.784 46 S HN 0.750 nan 8.310 nan 0.000 0.504 47 T N -2.516 112.030 114.554 -0.014 0.000 3.043 47 T HA 0.300 4.650 4.350 0.001 0.000 0.272 47 T C 0.039 174.718 174.700 -0.035 0.000 0.990 47 T CA -0.210 61.878 62.100 -0.020 0.000 0.897 47 T CB -0.407 68.450 68.868 -0.019 0.000 1.111 47 T HN 0.220 nan 8.240 nan 0.000 0.529 48 N N 2.270 120.944 118.700 -0.043 0.000 2.696 48 N HA -0.129 4.611 4.740 0.001 0.000 0.256 48 N C -0.964 174.475 175.510 -0.117 0.000 1.031 48 N CA 0.856 53.864 53.050 -0.070 0.000 0.730 48 N CB -1.248 37.205 38.487 -0.056 0.000 0.894 48 N HN 0.764 nan 8.380 nan 0.000 0.544 49 E N -0.669 119.457 120.200 -0.124 0.000 2.248 49 E HA 0.658 5.009 4.350 0.001 0.000 0.267 49 E C -0.565 175.908 176.600 -0.212 0.000 0.877 49 E CA -0.864 55.428 56.400 -0.181 0.000 0.759 49 E CB 2.335 31.978 29.700 -0.094 0.000 1.182 49 E HN -0.030 nan 8.360 nan 0.000 0.418 50 V N 2.296 121.984 119.914 -0.378 0.000 2.769 50 V HA 0.326 4.447 4.120 0.001 0.000 0.312 50 V C -1.053 174.985 176.094 -0.094 0.000 1.061 50 V CA -0.896 61.234 62.300 -0.283 0.000 0.931 50 V CB 2.214 33.800 31.823 -0.396 0.000 1.010 50 V HN 0.640 nan 8.190 nan 0.000 0.433 51 D N 3.806 124.211 120.400 0.008 0.000 2.344 51 D HA 0.643 5.283 4.640 0.001 0.000 0.239 51 D C -0.632 175.745 176.300 0.127 0.000 1.064 51 D CA -0.067 53.996 54.000 0.104 0.000 0.829 51 D CB 1.778 42.615 40.800 0.062 0.000 1.129 51 D HN 0.276 nan 8.370 nan 0.000 0.506 52 L N 1.025 122.372 121.223 0.208 0.000 2.330 52 L HA 0.689 5.029 4.340 0.001 0.000 0.271 52 L C -0.443 176.497 176.870 0.116 0.000 1.013 52 L CA -1.252 53.711 54.840 0.204 0.000 0.816 52 L CB 1.993 44.250 42.059 0.330 0.000 1.287 52 L HN -0.025 nan 8.230 nan 0.000 0.435 53 V N 2.027 121.979 119.914 0.064 0.000 2.487 53 V HA 0.547 4.667 4.120 0.001 0.000 0.298 53 V C -1.131 174.931 176.094 -0.053 0.000 1.028 53 V CA -0.546 61.692 62.300 -0.103 0.000 0.860 53 V CB 1.457 33.218 31.823 -0.102 0.000 0.991 53 V HN 0.689 nan 8.190 nan 0.000 0.427 54 Y N 2.486 122.774 120.300 -0.020 0.000 2.638 54 Y HA 0.736 5.286 4.550 0.001 0.000 0.335 54 Y C -1.575 174.356 175.900 0.052 0.000 1.155 54 Y CA -2.016 56.050 58.100 -0.058 0.000 1.046 54 Y CB 1.242 39.736 38.460 0.056 0.000 1.303 54 Y HN 0.496 nan 8.280 nan 0.000 0.460 55 Y N 0.870 121.282 120.300 0.187 0.000 2.341 55 Y HA 0.385 4.935 4.550 0.001 0.000 0.337 55 Y C -0.014 175.912 175.900 0.043 0.000 1.014 55 Y CA -1.028 57.096 58.100 0.041 0.000 1.111 55 Y CB 1.913 40.358 38.460 -0.025 0.000 1.194 55 Y HN 0.670 nan 8.280 nan 0.000 0.462 56 E N 4.469 124.709 120.200 0.066 0.000 2.073 56 E HA 0.093 4.443 4.350 0.001 0.000 0.269 56 E C -1.037 175.370 176.600 -0.322 0.000 0.917 56 E CA -0.630 55.572 56.400 -0.330 0.000 0.757 56 E CB 0.952 30.463 29.700 -0.315 0.000 1.111 56 E HN 0.663 nan 8.360 nan 0.000 0.410 57 Q N 3.884 123.493 119.800 -0.318 0.000 2.293 57 Q HA 0.094 4.435 4.340 0.001 0.000 0.263 57 Q C -0.931 174.971 176.000 -0.163 0.000 1.002 57 Q CA 0.056 55.739 55.803 -0.200 0.000 0.910 57 Q CB 0.810 29.468 28.738 -0.134 0.000 1.185 57 Q HN 0.553 nan 8.270 nan 0.000 0.401 58 Q N 3.230 123.012 119.800 -0.029 0.000 2.340 58 Q HA 0.516 4.857 4.340 0.001 0.000 0.268 58 Q C -1.175 174.963 176.000 0.231 0.000 1.031 58 Q CA -0.763 55.137 55.803 0.160 0.000 0.804 58 Q CB 2.369 31.318 28.738 0.352 0.000 1.286 58 Q HN 0.483 nan 8.270 nan 0.000 0.448 59 R N 1.970 122.623 120.500 0.255 0.000 2.574 59 R HA 0.670 5.010 4.340 0.001 0.000 0.288 59 R C -2.002 174.499 176.300 0.336 0.000 1.004 59 R CA -0.381 55.789 56.100 0.117 0.000 0.895 59 R CB 1.122 31.426 30.300 0.006 0.000 1.191 59 R HN 0.729 nan 8.270 nan 0.000 0.444 60 W N 1.628 122.951 121.300 0.039 0.000 2.961 60 W HA 0.616 5.277 4.660 0.000 0.000 0.368 60 W C -1.797 174.722 176.519 -0.001 0.000 1.213 60 W CA -1.151 56.221 57.345 0.043 0.000 1.173 60 W CB 1.126 30.661 29.460 0.126 0.000 1.487 60 W HN 0.611 nan 8.180 nan 0.000 0.585 61 K N 1.667 122.157 120.400 0.151 0.000 2.513 61 K HA 0.611 4.932 4.320 0.001 0.000 0.251 61 K C -2.017 174.594 176.600 0.017 0.000 0.939 61 K CA -0.615 55.655 56.287 -0.028 0.000 0.793 61 K CB 1.725 34.192 32.500 -0.055 0.000 1.241 61 K HN 0.756 nan 8.250 nan 0.000 0.431 62 L N 3.948 125.138 121.223 -0.055 0.000 2.365 62 L HA 0.369 4.710 4.340 0.001 0.000 0.273 62 L C 1.021 177.839 176.870 -0.086 0.000 1.000 62 L CA -0.758 54.006 54.840 -0.128 0.000 0.819 62 L CB 1.861 43.765 42.059 -0.258 0.000 1.284 62 L HN 0.797 nan 8.230 nan 0.000 0.418 63 N N 0.428 119.087 118.700 -0.069 0.000 2.205 63 N HA -0.188 4.553 4.740 0.001 0.000 0.186 63 N C 1.618 177.132 175.510 0.008 0.000 1.015 63 N CA 1.359 54.395 53.050 -0.023 0.000 0.862 63 N CB 0.124 38.609 38.487 -0.003 0.000 0.986 63 N HN 0.737 nan 8.380 nan 0.000 0.429 64 S N 0.510 116.209 115.700 -0.002 0.000 2.507 64 S HA -0.013 4.457 4.470 0.001 0.000 0.235 64 S C 1.433 176.097 174.600 0.106 0.000 0.988 64 S CA 0.628 58.863 58.200 0.058 0.000 0.944 64 S CB -0.172 63.073 63.200 0.076 0.000 0.762 64 S HN 0.276 nan 8.310 nan 0.000 0.526 65 L N 0.302 121.582 121.223 0.095 0.000 2.700 65 L HA 0.409 4.749 4.340 0.001 0.000 0.234 65 L C 0.366 177.388 176.870 0.254 0.000 1.156 65 L CA -0.158 54.798 54.840 0.193 0.000 0.946 65 L CB -0.146 42.010 42.059 0.162 0.000 1.216 65 L HN 0.271 nan 8.230 nan 0.000 0.493 66 M N 0.307 120.001 119.600 0.156 0.000 2.249 66 M HA 0.260 4.740 4.480 0.001 0.000 0.351 66 M C -0.764 175.708 176.300 0.288 0.000 1.180 66 M CA -0.109 55.245 55.300 0.091 0.000 1.127 66 M CB 0.994 33.600 32.600 0.010 0.000 1.546 66 M HN 0.125 nan 8.290 nan 0.000 0.461 67 W N 1.168 122.511 121.300 0.073 0.000 3.062 67 W HA 0.546 5.206 4.660 0.001 0.000 0.336 67 W C -1.622 174.991 176.519 0.155 0.000 1.224 67 W CA -1.011 56.394 57.345 0.100 0.000 1.159 67 W CB 0.518 29.974 29.460 -0.007 0.000 1.454 67 W HN 0.400 nan 8.180 nan 0.000 0.569 68 D N 2.324 122.937 120.400 0.355 0.000 2.339 68 D HA 0.306 4.946 4.640 0.001 0.000 0.241 68 D C -1.498 175.025 176.300 0.371 0.000 1.183 68 D CA -2.482 51.641 54.000 0.205 0.000 0.859 68 D CB 1.856 42.751 40.800 0.158 0.000 1.067 68 D HN 0.060 nan 8.370 nan 0.000 0.484 69 P HA -0.120 nan 4.420 nan 0.000 0.218 69 P C 0.849 178.273 177.300 0.206 0.000 1.146 69 P CA 0.740 64.000 63.100 0.267 0.000 0.813 69 P CB 0.306 31.974 31.700 -0.053 0.000 0.778 70 N N -0.337 118.421 118.700 0.097 0.000 2.289 70 N HA -0.142 4.598 4.740 0.001 0.000 0.184 70 N C 1.331 176.836 175.510 -0.008 0.000 1.016 70 N CA 1.052 54.122 53.050 0.034 0.000 0.872 70 N CB -0.467 38.022 38.487 0.004 0.000 0.973 70 N HN 0.385 nan 8.380 nan 0.000 0.433 71 E N -1.036 119.157 120.200 -0.013 0.000 2.478 71 E HA -0.001 4.350 4.350 0.001 0.000 0.194 71 E C -0.260 175.959 176.600 -0.634 0.000 1.045 71 E CA 0.260 56.484 56.400 -0.295 0.000 0.868 71 E CB 0.213 29.711 29.700 -0.337 0.000 0.885 71 E HN 0.429 nan 8.360 nan 0.000 0.505 72 Y N -0.497 119.823 120.300 0.033 0.000 2.614 72 Y HA 0.296 4.846 4.550 0.001 0.000 0.296 72 Y C 0.863 176.763 175.900 0.000 0.000 0.942 72 Y CA -0.430 57.657 58.100 -0.020 0.000 1.111 72 Y CB 1.148 39.553 38.460 -0.092 0.000 1.182 72 Y HN 0.007 nan 8.280 nan 0.000 0.624 73 G N 1.415 110.250 108.800 0.057 0.000 2.283 73 G HA2 -0.397 3.563 3.960 0.001 0.000 0.280 73 G HA3 -0.397 3.563 3.960 0.001 0.000 0.280 73 G C 0.438 175.385 174.900 0.078 0.000 1.029 73 G CA 0.713 45.840 45.100 0.045 0.000 0.840 73 G HN 0.624 nan 8.290 nan 0.000 0.505 74 N N -2.214 116.548 118.700 0.103 0.000 2.782 74 N HA -0.177 4.563 4.740 0.001 0.000 0.251 74 N C 0.590 176.184 175.510 0.138 0.000 1.101 74 N CA 1.411 54.518 53.050 0.094 0.000 0.764 74 N CB -1.489 37.026 38.487 0.046 0.000 1.122 74 N HN 0.760 nan 8.380 nan 0.000 0.561 75 I N 1.311 122.013 120.570 0.220 0.000 2.598 75 I HA -0.048 4.123 4.170 0.001 0.000 0.284 75 I C 1.892 178.282 176.117 0.456 0.000 1.140 75 I CA 0.822 62.292 61.300 0.283 0.000 1.420 75 I CB 0.648 38.775 38.000 0.211 0.000 1.387 75 I HN 0.212 nan 8.210 nan 0.000 0.553 76 T N 0.085 114.848 114.554 0.348 0.000 2.990 76 T HA 0.205 4.555 4.350 0.001 0.000 0.250 76 T C -0.092 174.874 174.700 0.443 0.000 1.041 76 T CA -0.099 62.179 62.100 0.297 0.000 1.010 76 T CB -0.015 68.932 68.868 0.131 0.000 1.003 76 T HN 0.708 nan 8.240 nan 0.000 0.499 77 D N 0.622 121.311 120.400 0.481 0.000 2.622 77 D HA 0.548 5.189 4.640 0.001 0.000 0.255 77 D C -0.976 175.570 176.300 0.410 0.000 1.246 77 D CA -1.146 53.102 54.000 0.413 0.000 0.795 77 D CB 0.696 41.583 40.800 0.145 0.000 1.369 77 D HN 0.322 nan 8.370 nan 0.000 0.425 78 F N -2.488 117.564 119.950 0.169 0.000 2.668 78 F HA 0.825 5.352 4.527 0.001 0.000 0.309 78 F C -1.073 174.761 175.800 0.057 0.000 1.117 78 F CA -1.272 56.763 58.000 0.060 0.000 0.951 78 F CB 1.398 40.372 39.000 -0.043 0.000 1.323 78 F HN 0.198 nan 8.300 nan 0.000 0.451 79 R N 0.733 121.358 120.500 0.208 0.000 2.474 79 R HA 0.784 5.125 4.340 0.001 0.000 0.295 79 R C -0.848 175.605 176.300 0.253 0.000 0.980 79 R CA -0.575 55.593 56.100 0.112 0.000 0.934 79 R CB 1.780 32.133 30.300 0.089 0.000 1.101 79 R HN 0.907 nan 8.270 nan 0.000 0.469 80 T N 0.010 114.663 114.554 0.165 0.000 2.932 80 T HA 0.237 4.588 4.350 0.001 0.000 0.318 80 T C -0.975 173.773 174.700 0.080 0.000 1.265 80 T CA -0.588 61.644 62.100 0.220 0.000 1.036 80 T CB 1.176 70.331 68.868 0.478 0.000 1.209 80 T HN 0.533 nan 8.240 nan 0.000 0.484 81 S N 2.114 117.844 115.700 0.051 0.000 2.558 81 S HA 0.255 4.726 4.470 0.001 0.000 0.293 81 S C 1.708 176.253 174.600 -0.092 0.000 1.292 81 S CA 0.360 58.552 58.200 -0.014 0.000 1.063 81 S CB 0.157 63.346 63.200 -0.019 0.000 0.831 81 S HN 0.942 nan 8.310 nan 0.000 0.499 82 A N 4.820 127.546 122.820 -0.157 0.000 2.125 82 A HA 0.119 4.440 4.320 0.001 0.000 0.219 82 A C 2.306 179.752 177.584 -0.230 0.000 1.156 82 A CA 1.614 53.457 52.037 -0.323 0.000 0.671 82 A CB -1.111 17.525 19.000 -0.606 0.000 0.794 82 A HN 1.300 nan 8.150 nan 0.000 0.459 83 A N -0.240 122.487 122.820 -0.154 0.000 2.121 83 A HA -0.093 4.228 4.320 0.001 0.000 0.218 83 A C 1.486 178.973 177.584 -0.162 0.000 1.154 83 A CA 1.533 53.493 52.037 -0.128 0.000 0.679 83 A CB -0.300 18.649 19.000 -0.084 0.000 0.795 83 A HN 0.430 nan 8.150 nan 0.000 0.458 84 D N -0.400 119.858 120.400 -0.237 0.000 2.323 84 D HA 0.135 4.776 4.640 0.001 0.000 0.209 84 D C 0.791 176.777 176.300 -0.523 0.000 0.973 84 D CA 0.741 54.460 54.000 -0.467 0.000 0.874 84 D CB 0.055 40.446 40.800 -0.682 0.000 0.930 84 D HN 0.723 nan 8.370 nan 0.000 0.521 85 I N -4.535 115.896 120.570 -0.233 0.000 3.042 85 I HA 0.477 4.647 4.170 0.001 0.000 0.310 85 I C -0.718 175.473 176.117 0.123 0.000 1.117 85 I CA -1.543 59.751 61.300 -0.011 0.000 1.003 85 I CB 1.767 39.829 38.000 0.102 0.000 1.228 85 I HN -0.247 nan 8.210 nan 0.000 0.443 86 W N 4.093 125.468 121.300 0.124 0.000 2.210 86 W HA 0.502 5.163 4.660 0.001 0.000 0.330 86 W C -0.325 176.245 176.519 0.084 0.000 1.334 86 W CA 0.705 58.130 57.345 0.133 0.000 1.227 86 W CB 0.835 30.474 29.460 0.300 0.000 1.178 86 W HN 0.774 nan 8.180 nan 0.000 0.560 87 T N 4.983 118.953 114.554 -0.973 0.000 2.900 87 T HA 0.553 4.903 4.350 0.001 0.000 0.295 87 T C -2.608 170.996 174.700 -1.826 0.000 1.044 87 T CA -2.173 59.218 62.100 -1.182 0.000 0.995 87 T CB 1.728 70.272 68.868 -0.539 0.000 1.072 87 T HN 0.353 nan 8.240 nan 0.000 0.473 88 P HA 0.211 nan 4.420 nan 0.000 0.275 88 P C -0.262 176.816 177.300 -0.369 0.000 1.227 88 P CA -0.184 62.339 63.100 -0.962 0.000 0.781 88 P CB 0.593 31.959 31.700 -0.556 0.000 0.906 89 D N 2.813 123.165 120.400 -0.079 0.000 3.032 89 D HA 0.036 4.677 4.640 0.001 0.000 0.241 89 D C 0.236 176.636 176.300 0.168 0.000 1.196 89 D CA -0.258 53.783 54.000 0.068 0.000 0.927 89 D CB -0.531 40.375 40.800 0.177 0.000 1.129 89 D HN 0.081 nan 8.370 nan 0.000 0.458 90 I N 1.146 121.793 120.570 0.128 0.000 2.533 90 I HA 0.116 4.287 4.170 0.001 0.000 0.284 90 I C 0.545 176.818 176.117 0.260 0.000 1.109 90 I CA 0.237 61.661 61.300 0.206 0.000 1.412 90 I CB 0.299 38.396 38.000 0.161 0.000 1.396 90 I HN 0.003 nan 8.210 nan 0.000 0.543 91 T N 5.088 119.839 114.554 0.328 0.000 2.916 91 T HA 0.577 4.927 4.350 0.001 0.000 0.298 91 T C -0.058 174.783 174.700 0.236 0.000 1.031 91 T CA -0.586 61.702 62.100 0.313 0.000 0.993 91 T CB 1.970 71.063 68.868 0.375 0.000 1.045 91 T HN 0.692 nan 8.240 nan 0.000 0.454 92 A N 1.847 124.717 122.820 0.084 0.000 2.488 92 A HA 0.408 4.729 4.320 0.001 0.000 0.249 92 A C 0.293 177.920 177.584 0.072 0.000 1.083 92 A CA -0.031 51.805 52.037 -0.335 0.000 0.768 92 A CB -0.094 18.678 19.000 -0.380 0.000 1.017 92 A HN 0.888 nan 8.150 nan 0.000 0.496 93 Y N 1.458 121.684 120.300 -0.123 0.000 2.544 93 Y HA 0.032 4.583 4.550 0.001 0.000 0.286 93 Y C 1.762 177.701 175.900 0.066 0.000 1.141 93 Y CA 0.760 58.900 58.100 0.068 0.000 1.299 93 Y CB -0.125 38.360 38.460 0.041 0.000 1.030 93 Y HN 0.738 nan 8.280 nan 0.000 0.543 94 S N -1.646 114.140 115.700 0.144 0.000 2.977 94 S HA 0.208 4.678 4.470 0.001 0.000 0.250 94 S C 0.195 174.877 174.600 0.137 0.000 1.005 94 S CA -0.503 57.779 58.200 0.138 0.000 1.081 94 S CB -0.567 62.721 63.200 0.148 0.000 1.018 94 S HN 0.142 nan 8.310 nan 0.000 0.539 95 S N 1.438 117.198 115.700 0.100 0.000 2.584 95 S HA 0.373 4.844 4.470 0.001 0.000 0.270 95 S C 0.991 175.640 174.600 0.082 0.000 1.346 95 S CA 0.369 58.634 58.200 0.109 0.000 1.018 95 S CB 0.846 64.088 63.200 0.071 0.000 0.899 95 S HN 0.660 nan 8.310 nan 0.000 0.542 96 T N -1.554 113.044 114.554 0.075 0.000 3.040 96 T HA 0.381 4.732 4.350 0.001 0.000 0.266 96 T C 0.335 175.050 174.700 0.024 0.000 1.005 96 T CA -0.595 61.528 62.100 0.038 0.000 0.906 96 T CB -0.072 68.809 68.868 0.023 0.000 1.082 96 T HN 0.611 nan 8.240 nan 0.000 0.531 97 R N 1.101 121.620 120.500 0.032 0.000 2.707 97 R HA 0.492 4.832 4.340 0.001 0.000 0.272 97 R C -3.355 172.955 176.300 0.017 0.000 1.011 97 R CA -1.984 54.127 56.100 0.019 0.000 0.893 97 R CB 0.666 30.982 30.300 0.026 0.000 1.233 97 R HN 0.032 nan 8.270 nan 0.000 0.464 98 P HA 0.026 nan 4.420 nan 0.000 0.265 98 P C -0.054 177.257 177.300 0.018 0.000 1.193 98 P CA -0.228 62.870 63.100 -0.005 0.000 0.765 98 P CB 0.437 32.127 31.700 -0.016 0.000 0.823 99 V N 4.184 124.118 119.914 0.033 0.000 2.788 99 V HA -0.098 4.023 4.120 0.001 0.000 0.307 99 V C 0.751 176.857 176.094 0.019 0.000 1.069 99 V CA 0.710 63.039 62.300 0.050 0.000 1.173 99 V CB -0.193 31.681 31.823 0.085 0.000 0.925 99 V HN 0.521 nan 8.190 nan 0.000 0.492 100 Q N 2.929 122.731 119.800 0.003 0.000 2.307 100 Q HA 0.505 4.846 4.340 0.001 0.000 0.262 100 Q C -0.956 175.026 176.000 -0.030 0.000 0.961 100 Q CA -0.628 55.168 55.803 -0.012 0.000 0.882 100 Q CB 2.240 30.970 28.738 -0.015 0.000 1.264 100 Q HN 0.591 nan 8.270 nan 0.000 0.446 101 V N 4.598 124.499 119.914 -0.021 0.000 2.465 101 V HA 0.139 4.259 4.120 0.001 0.000 0.279 101 V C 0.696 176.770 176.094 -0.035 0.000 1.045 101 V CA 0.034 62.316 62.300 -0.029 0.000 0.938 101 V CB 1.080 32.902 31.823 -0.002 0.000 0.986 101 V HN 0.790 nan 8.190 nan 0.000 0.467 102 L N 3.594 124.786 121.223 -0.051 0.000 2.731 102 L HA 0.249 4.590 4.340 0.001 0.000 0.240 102 L C 0.789 177.631 176.870 -0.047 0.000 1.120 102 L CA 0.190 55.004 54.840 -0.043 0.000 0.913 102 L CB 0.466 42.501 42.059 -0.040 0.000 1.213 102 L HN 0.767 nan 8.230 nan 0.000 0.515 103 S N -1.401 114.264 115.700 -0.059 0.000 2.634 103 S HA 0.693 5.164 4.470 0.001 0.000 0.296 103 S C -2.827 171.757 174.600 -0.027 0.000 1.104 103 S CA -1.567 56.591 58.200 -0.071 0.000 0.920 103 S CB 1.655 64.771 63.200 -0.140 0.000 1.111 103 S HN -0.242 nan 8.310 nan 0.000 0.493 104 P HA 0.182 nan 4.420 nan 0.000 0.268 104 P C -0.827 176.531 177.300 0.097 0.000 1.205 104 P CA -0.146 62.972 63.100 0.029 0.000 0.771 104 P CB 0.115 31.826 31.700 0.019 0.000 0.858 105 Q N 2.626 122.500 119.800 0.124 0.000 3.026 105 Q HA 0.294 4.634 4.340 0.001 0.000 0.258 105 Q C -0.238 175.853 176.000 0.153 0.000 1.388 105 Q CA 0.194 56.131 55.803 0.224 0.000 1.000 105 Q CB -0.431 28.389 28.738 0.137 0.000 1.634 105 Q HN 0.462 nan 8.270 nan 0.000 0.571 106 I N 0.388 121.094 120.570 0.227 0.000 2.582 106 I HA 0.639 4.810 4.170 0.001 0.000 0.292 106 I C -0.573 175.653 176.117 0.182 0.000 1.066 106 I CA -0.955 60.415 61.300 0.117 0.000 1.053 106 I CB 2.051 40.100 38.000 0.081 0.000 1.241 106 I HN 0.265 nan 8.210 nan 0.000 0.421 107 A N 5.148 127.996 122.820 0.047 0.000 2.386 107 A HA 0.910 5.230 4.320 0.001 0.000 0.308 107 A C -1.062 176.487 177.584 -0.057 0.000 1.128 107 A CA -0.625 51.434 52.037 0.037 0.000 0.789 107 A CB 1.803 20.730 19.000 -0.121 0.000 1.325 107 A HN 0.399 nan 8.150 nan 0.000 0.437 108 V N 1.072 120.921 119.914 -0.109 0.000 2.417 108 V HA 0.475 4.595 4.120 0.001 0.000 0.291 108 V C -0.520 175.397 176.094 -0.295 0.000 1.024 108 V CA -0.452 61.739 62.300 -0.182 0.000 0.861 108 V CB 1.310 33.064 31.823 -0.115 0.000 0.985 108 V HN 0.614 nan 8.190 nan 0.000 0.436 109 V N 4.011 123.649 119.914 -0.461 0.000 2.459 109 V HA 0.533 4.653 4.120 0.001 0.000 0.295 109 V C 0.294 176.248 176.094 -0.234 0.000 1.029 109 V CA -0.269 61.763 62.300 -0.446 0.000 0.874 109 V CB 1.993 33.401 31.823 -0.690 0.000 0.985 109 V HN 0.935 nan 8.190 nan 0.000 0.438 110 T N 2.290 116.730 114.554 -0.189 0.000 2.945 110 T HA 0.306 4.656 4.350 0.001 0.000 0.286 110 T C 1.096 175.438 174.700 -0.597 0.000 1.025 110 T CA -0.128 61.833 62.100 -0.231 0.000 1.039 110 T CB 1.173 69.876 68.868 -0.274 0.000 1.068 110 T HN 0.988 nan 8.240 nan 0.000 0.497 111 H N 0.593 119.084 119.070 -0.966 0.000 2.489 111 H HA -0.062 4.495 4.556 0.001 0.000 0.293 111 H C 1.388 176.181 175.328 -0.891 0.000 1.066 111 H CA 1.664 56.632 56.048 -1.801 0.000 1.305 111 H CB -0.100 28.768 29.762 -1.491 0.000 1.386 111 H HN 0.542 nan 8.280 nan 0.000 0.551 112 D N -0.119 119.693 120.400 -0.980 0.000 2.349 112 D HA 0.058 4.698 4.640 0.001 0.000 0.224 112 D C 1.617 177.716 176.300 -0.335 0.000 1.029 112 D CA 0.548 54.213 54.000 -0.558 0.000 0.879 112 D CB -0.434 40.047 40.800 -0.531 0.000 0.906 112 D HN 0.667 nan 8.370 nan 0.000 0.528 113 G N 0.434 109.043 108.800 -0.318 0.000 2.175 113 G HA2 -0.280 3.681 3.960 0.001 0.000 0.244 113 G HA3 -0.280 3.681 3.960 0.001 0.000 0.244 113 G C 0.330 175.108 174.900 -0.204 0.000 0.982 113 G CA 0.357 45.358 45.100 -0.166 0.000 0.641 113 G HN 0.789 nan 8.290 nan 0.000 0.527 114 S N -0.674 114.862 115.700 -0.273 0.000 2.580 114 S HA 0.732 5.202 4.470 0.001 0.000 0.274 114 S C 0.001 174.364 174.600 -0.396 0.000 1.329 114 S CA -0.134 57.881 58.200 -0.308 0.000 1.036 114 S CB 2.642 65.683 63.200 -0.265 0.000 0.919 114 S HN 1.106 nan 8.310 nan 0.000 0.515 115 V N 3.693 123.239 119.914 -0.615 0.000 2.656 115 V HA 0.578 4.698 4.120 0.001 0.000 0.307 115 V C -0.370 175.301 176.094 -0.706 0.000 1.051 115 V CA -0.719 61.116 62.300 -0.775 0.000 0.893 115 V CB 1.749 32.778 31.823 -1.323 0.000 0.999 115 V HN 1.040 nan 8.190 nan 0.000 0.426 116 M N 5.227 124.573 119.600 -0.424 0.000 2.326 116 M HA 0.707 5.188 4.480 0.001 0.000 0.306 116 M C -2.295 173.979 176.300 -0.043 0.000 1.054 116 M CA -0.524 54.639 55.300 -0.228 0.000 0.922 116 M CB 1.813 34.326 32.600 -0.146 0.000 1.632 116 M HN 0.655 nan 8.290 nan 0.000 0.436 117 F N 6.643 126.514 119.950 -0.131 0.000 2.557 117 F HA 0.610 5.137 4.527 0.001 0.000 0.316 117 F C -1.796 173.998 175.800 -0.010 0.000 1.141 117 F CA -1.144 56.839 58.000 -0.027 0.000 0.922 117 F CB 1.374 40.451 39.000 0.129 0.000 1.194 117 F HN 0.502 nan 8.300 nan 0.000 0.443 118 I N 8.189 128.495 120.570 -0.440 0.000 2.750 118 I HA 0.243 4.413 4.170 0.001 0.000 0.279 118 I C -2.450 173.336 176.117 -0.551 0.000 1.206 118 I CA -1.626 59.421 61.300 -0.422 0.000 1.101 118 I CB 1.006 38.861 38.000 -0.241 0.000 1.431 118 I HN 0.304 nan 8.210 nan 0.000 0.551 119 P HA 0.180 nan 4.420 nan 0.000 0.271 119 P C -0.233 176.933 177.300 -0.223 0.000 1.226 119 P CA -0.006 62.793 63.100 -0.502 0.000 0.765 119 P CB 1.353 32.761 31.700 -0.485 0.000 0.835 120 A N 4.402 127.125 122.820 -0.162 0.000 2.331 120 A HA 0.413 4.734 4.320 0.001 0.000 0.283 120 A C 0.031 177.539 177.584 -0.127 0.000 1.142 120 A CA -0.257 51.763 52.037 -0.029 0.000 0.812 120 A CB 0.353 19.376 19.000 0.038 0.000 1.074 120 A HN 0.595 nan 8.150 nan 0.000 0.497 121 Q N 0.619 120.243 119.800 -0.293 0.000 2.389 121 Q HA 0.444 4.785 4.340 0.001 0.000 0.277 121 Q C -0.832 174.896 176.000 -0.454 0.000 1.082 121 Q CA -0.745 54.843 55.803 -0.359 0.000 0.810 121 Q CB 2.951 31.462 28.738 -0.379 0.000 1.374 121 Q HN 0.782 nan 8.270 nan 0.000 0.422 122 R N 2.060 122.427 120.500 -0.220 0.000 2.338 122 R HA 0.553 4.894 4.340 0.001 0.000 0.317 122 R C -1.659 174.625 176.300 -0.028 0.000 0.968 122 R CA -0.577 55.443 56.100 -0.133 0.000 0.849 122 R CB 0.776 31.040 30.300 -0.060 0.000 1.128 122 R HN 0.524 nan 8.270 nan 0.000 0.448 123 L N 2.732 124.000 121.223 0.074 0.000 2.381 123 L HA 0.441 4.781 4.340 0.001 0.000 0.274 123 L C -1.245 175.772 176.870 0.246 0.000 0.988 123 L CA -0.026 54.936 54.840 0.203 0.000 0.824 123 L CB 2.423 44.715 42.059 0.389 0.000 1.263 123 L HN 0.509 nan 8.230 nan 0.000 0.410 124 S N 5.249 121.067 115.700 0.196 0.000 2.457 124 S HA 0.758 5.229 4.470 0.001 0.000 0.289 124 S C -0.748 174.005 174.600 0.255 0.000 1.163 124 S CA -0.340 57.969 58.200 0.182 0.000 1.078 124 S CB 0.388 63.635 63.200 0.079 0.000 0.987 124 S HN 0.518 nan 8.310 nan 0.000 0.482 125 F N 0.089 120.046 119.950 0.010 0.000 2.650 125 F HA 0.677 5.205 4.527 0.001 0.000 0.320 125 F C -0.763 175.034 175.800 -0.004 0.000 1.091 125 F CA -1.666 56.330 58.000 -0.005 0.000 0.962 125 F CB 1.017 39.999 39.000 -0.030 0.000 1.363 125 F HN 0.255 nan 8.300 nan 0.000 0.482 126 M N 3.030 122.593 119.600 -0.061 0.000 2.251 126 M HA 0.331 4.811 4.480 0.001 0.000 0.346 126 M C -0.879 175.242 176.300 -0.300 0.000 1.499 126 M CA 0.096 55.311 55.300 -0.142 0.000 1.128 126 M CB 0.353 32.961 32.600 0.013 0.000 1.809 126 M HN 0.706 nan 8.290 nan 0.000 0.464 127 c N 4.095 122.483 118.600 -0.354 0.000 2.947 127 c HA 0.304 4.875 4.570 0.001 0.000 0.401 127 c C -1.300 172.697 174.090 -0.155 0.000 1.019 127 c CA -0.987 55.160 56.329 -0.304 0.000 1.230 127 c CB 1.267 43.394 42.510 -0.639 0.000 1.644 127 c HN 0.871 nan 8.230 nan 0.000 0.523 128 D N 6.871 127.228 120.400 -0.072 0.000 2.347 128 D HA 0.393 5.034 4.640 0.001 0.000 0.235 128 D C -1.316 174.959 176.300 -0.041 0.000 1.149 128 D CA -1.843 52.127 54.000 -0.049 0.000 0.850 128 D CB 1.562 42.341 40.800 -0.035 0.000 1.061 128 D HN 0.536 nan 8.370 nan 0.000 0.487 129 P HA 0.050 nan 4.420 nan 0.000 0.255 129 P C -0.120 177.122 177.300 -0.096 0.000 1.357 129 P CA -0.246 62.820 63.100 -0.055 0.000 0.839 129 P CB -0.165 31.541 31.700 0.011 0.000 1.356 130 T N 0.885 115.397 114.554 -0.071 0.000 2.905 130 T HA 0.265 4.616 4.350 0.001 0.000 0.299 130 T C 1.520 176.162 174.700 -0.097 0.000 1.024 130 T CA 1.687 63.749 62.100 -0.064 0.000 1.151 130 T CB -0.205 68.635 68.868 -0.045 0.000 0.987 130 T HN 0.398 nan 8.240 nan 0.000 0.535 131 G N 2.104 110.855 108.800 -0.082 0.000 2.175 131 G HA2 -0.286 3.674 3.960 0.001 0.000 0.244 131 G HA3 -0.286 3.674 3.960 0.001 0.000 0.244 131 G C 1.085 175.909 174.900 -0.126 0.000 0.982 131 G CA 0.210 45.253 45.100 -0.095 0.000 0.641 131 G HN 0.694 nan 8.290 nan 0.000 0.527 132 V N 1.975 121.801 119.914 -0.145 0.000 2.594 132 V HA -0.029 4.092 4.120 0.001 0.000 0.253 132 V C 2.049 178.134 176.094 -0.015 0.000 1.069 132 V CA 2.804 65.015 62.300 -0.148 0.000 1.082 132 V CB -0.152 31.616 31.823 -0.090 0.000 0.680 132 V HN 0.680 nan 8.190 nan 0.000 0.469 133 D N -0.180 120.219 120.400 -0.001 0.000 2.434 133 D HA 0.097 4.738 4.640 0.001 0.000 0.232 133 D C 0.469 176.765 176.300 -0.006 0.000 1.166 133 D CA 0.586 54.594 54.000 0.014 0.000 0.830 133 D CB -0.107 40.705 40.800 0.020 0.000 0.960 133 D HN 0.576 nan 8.370 nan 0.000 0.497 134 S N -1.815 113.871 115.700 -0.023 0.000 2.671 134 S HA 0.311 4.782 4.470 0.001 0.000 0.299 134 S C 0.864 175.449 174.600 -0.026 0.000 1.116 134 S CA -0.833 57.352 58.200 -0.025 0.000 0.912 134 S CB 2.534 65.713 63.200 -0.034 0.000 1.130 134 S HN -0.023 nan 8.310 nan 0.000 0.501 135 E N 0.280 120.467 120.200 -0.021 0.000 2.110 135 E HA -0.187 4.163 4.350 0.001 0.000 0.193 135 E C 1.140 177.725 176.600 -0.026 0.000 0.988 135 E CA 1.384 57.773 56.400 -0.018 0.000 0.804 135 E CB -0.081 29.611 29.700 -0.014 0.000 0.745 135 E HN 0.734 nan 8.360 nan 0.000 0.458 136 E N -0.427 119.752 120.200 -0.035 0.000 2.285 136 E HA 0.089 4.440 4.350 0.001 0.000 0.194 136 E C 0.665 177.223 176.600 -0.070 0.000 0.997 136 E CA 0.659 57.034 56.400 -0.043 0.000 0.845 136 E CB 0.251 29.927 29.700 -0.041 0.000 0.782 136 E HN 0.433 nan 8.360 nan 0.000 0.491 137 G N -0.080 108.665 108.800 -0.092 0.000 2.698 137 G HA2 -0.079 3.882 3.960 0.001 0.000 0.233 137 G HA3 -0.079 3.882 3.960 0.001 0.000 0.233 137 G C -0.146 174.603 174.900 -0.251 0.000 1.352 137 G CA -0.526 44.471 45.100 -0.171 0.000 0.879 137 G HN 0.531 nan 8.290 nan 0.000 0.567 138 A N -1.199 121.328 122.820 -0.488 0.000 2.311 138 A HA 0.937 5.257 4.320 0.001 0.000 0.334 138 A C 0.215 177.569 177.584 -0.384 0.000 1.139 138 A CA 0.610 52.342 52.037 -0.508 0.000 0.830 138 A CB 1.668 20.201 19.000 -0.778 0.000 1.234 138 A HN 1.601 nan 8.150 nan 0.000 0.483 139 T N 0.484 114.954 114.554 -0.140 0.000 2.848 139 T HA 0.567 4.917 4.350 0.001 0.000 0.285 139 T C -0.883 173.889 174.700 0.120 0.000 0.995 139 T CA -0.194 61.923 62.100 0.028 0.000 0.970 139 T CB 0.788 69.664 68.868 0.015 0.000 0.976 139 T HN 0.763 nan 8.240 nan 0.000 0.441 140 c N 2.036 120.784 118.600 0.247 0.000 3.080 140 c HA 1.014 5.585 4.570 0.001 0.000 0.307 140 c C -0.368 173.870 174.090 0.247 0.000 1.311 140 c CA -0.596 55.893 56.329 0.267 0.000 1.533 140 c CB 1.491 44.217 42.510 0.360 0.000 1.970 140 c HN 1.097 nan 8.230 nan 0.000 0.467 141 A N 0.507 123.479 122.820 0.254 0.000 2.572 141 A HA 0.896 5.216 4.320 0.001 0.000 0.295 141 A C -1.578 176.049 177.584 0.072 0.000 1.072 141 A CA -0.469 51.630 52.037 0.103 0.000 0.691 141 A CB 1.651 20.680 19.000 0.049 0.000 1.291 141 A HN 1.595 nan 8.150 nan 0.000 0.404 142 V N 1.512 121.317 119.914 -0.182 0.000 2.777 142 V HA 0.569 4.689 4.120 0.001 0.000 0.306 142 V C -1.197 174.645 176.094 -0.420 0.000 1.112 142 V CA -0.725 61.367 62.300 -0.346 0.000 0.917 142 V CB 1.989 33.341 31.823 -0.784 0.000 1.018 142 V HN 0.919 nan 8.190 nan 0.000 0.426 143 K N 5.568 125.740 120.400 -0.379 0.000 2.143 143 K HA 0.622 4.943 4.320 0.001 0.000 0.272 143 K C -1.503 174.633 176.600 -0.774 0.000 1.001 143 K CA -0.117 55.939 56.287 -0.384 0.000 0.915 143 K CB 1.500 33.880 32.500 -0.200 0.000 1.047 143 K HN 0.551 nan 8.250 nan 0.000 0.458 144 F N 0.516 120.205 119.950 -0.434 0.000 2.507 144 F HA 0.594 5.121 4.527 0.001 0.000 0.325 144 F C 0.684 176.251 175.800 -0.388 0.000 1.116 144 F CA -0.360 57.424 58.000 -0.361 0.000 0.930 144 F CB 2.421 41.403 39.000 -0.030 0.000 1.146 144 F HN 0.661 nan 8.300 nan 0.000 0.447 145 G N 0.410 109.077 108.800 -0.221 0.000 2.495 145 G HA2 0.369 4.330 3.960 0.001 0.000 0.294 145 G HA3 0.369 4.330 3.960 0.001 0.000 0.294 145 G C -1.482 173.627 174.900 0.347 0.000 1.397 145 G CA -0.912 44.239 45.100 0.085 0.000 0.790 145 G HN 0.560 nan 8.290 nan 0.000 0.486 146 S N -0.514 115.417 115.700 0.385 0.000 2.558 146 S HA 0.044 4.514 4.470 0.001 0.000 0.288 146 S C 1.076 175.950 174.600 0.456 0.000 1.318 146 S CA 0.099 58.558 58.200 0.431 0.000 1.056 146 S CB 0.169 63.651 63.200 0.470 0.000 0.853 146 S HN 0.549 nan 8.310 nan 0.000 0.505 147 W N 4.384 125.796 121.300 0.187 0.000 2.409 147 W HA -0.035 4.626 4.660 0.001 0.000 0.299 147 W C 1.427 177.893 176.519 -0.087 0.000 1.203 147 W CA 1.621 58.962 57.345 -0.006 0.000 1.298 147 W CB -0.059 29.389 29.460 -0.019 0.000 1.127 147 W HN 0.719 nan 8.180 nan 0.000 0.528 148 V N -3.258 116.721 119.914 0.109 0.000 3.604 148 V HA 0.247 4.367 4.120 0.001 0.000 0.277 148 V C -0.520 175.548 176.094 -0.044 0.000 1.399 148 V CA -0.129 62.137 62.300 -0.056 0.000 1.034 148 V CB -0.865 30.873 31.823 -0.141 0.000 0.824 148 V HN -0.039 nan 8.190 nan 0.000 0.439 149 Y N 2.723 123.189 120.300 0.276 0.000 2.328 149 Y HA 0.694 5.244 4.550 0.001 0.000 0.337 149 Y C 1.135 177.137 175.900 0.169 0.000 1.008 149 Y CA -0.087 58.136 58.100 0.205 0.000 1.129 149 Y CB 1.569 40.141 38.460 0.188 0.000 1.185 149 Y HN 0.322 nan 8.280 nan 0.000 0.476 150 S N 0.943 116.694 115.700 0.085 0.000 2.641 150 S HA 0.263 4.734 4.470 0.001 0.000 0.261 150 S C 1.550 176.104 174.600 -0.077 0.000 1.257 150 S CA -0.240 57.782 58.200 -0.297 0.000 0.983 150 S CB 0.884 63.892 63.200 -0.321 0.000 0.990 150 S HN 0.916 nan 8.310 nan 0.000 0.572 151 G N -0.538 108.124 108.800 -0.230 0.000 2.535 151 G HA2 -0.034 3.927 3.960 0.001 0.000 0.218 151 G HA3 -0.034 3.927 3.960 0.001 0.000 0.218 151 G C 0.641 175.378 174.900 -0.272 0.000 1.122 151 G CA 0.217 45.175 45.100 -0.237 0.000 0.769 151 G HN 0.624 nan 8.290 nan 0.000 0.549 152 F N 0.307 120.232 119.950 -0.041 0.000 2.558 152 F HA 0.215 4.743 4.527 0.001 0.000 0.298 152 F C 2.387 178.189 175.800 0.003 0.000 1.119 152 F CA 0.883 58.872 58.000 -0.018 0.000 1.451 152 F CB 0.346 39.329 39.000 -0.027 0.000 1.091 152 F HN 0.168 nan 8.300 nan 0.000 0.563 153 E N -0.550 119.755 120.200 0.174 0.000 2.306 153 E HA 0.288 4.638 4.350 0.001 0.000 0.201 153 E C 0.192 176.795 176.600 0.005 0.000 0.874 153 E CA 0.391 56.853 56.400 0.103 0.000 0.972 153 E CB 0.798 30.627 29.700 0.215 0.000 0.957 153 E HN 0.090 nan 8.360 nan 0.000 0.492 154 I N 1.607 122.210 120.570 0.055 0.000 2.418 154 I HA 0.284 4.454 4.170 0.001 0.000 0.287 154 I C -0.969 175.183 176.117 0.058 0.000 1.008 154 I CA -0.892 60.435 61.300 0.046 0.000 1.104 154 I CB 1.683 39.743 38.000 0.099 0.000 1.264 154 I HN -0.030 nan 8.210 nan 0.000 0.438 155 D N 6.455 126.879 120.400 0.040 0.000 2.268 155 D HA 0.664 5.305 4.640 0.001 0.000 0.249 155 D C -0.941 175.397 176.300 0.062 0.000 1.008 155 D CA -0.155 53.865 54.000 0.034 0.000 0.939 155 D CB 1.652 42.459 40.800 0.013 0.000 1.170 155 D HN 0.279 nan 8.370 nan 0.000 0.468 156 L N 1.458 122.719 121.223 0.063 0.000 2.341 156 L HA 0.587 4.928 4.340 0.001 0.000 0.267 156 L C -0.016 176.888 176.870 0.056 0.000 1.009 156 L CA -0.955 53.929 54.840 0.073 0.000 0.819 156 L CB 1.882 43.993 42.059 0.088 0.000 1.323 156 L HN 0.432 nan 8.230 nan 0.000 0.425 157 K N -0.365 120.068 120.400 0.056 0.000 2.509 157 K HA 0.779 5.100 4.320 0.001 0.000 0.266 157 K C -1.160 175.463 176.600 0.039 0.000 0.987 157 K CA -0.715 55.598 56.287 0.043 0.000 0.868 157 K CB 2.295 34.816 32.500 0.036 0.000 1.421 157 K HN 0.585 nan 8.250 nan 0.000 0.444 158 T N -1.885 112.689 114.554 0.033 0.000 2.908 158 T HA 0.305 4.656 4.350 0.001 0.000 0.290 158 T C -0.178 174.533 174.700 0.018 0.000 1.034 158 T CA -0.736 61.380 62.100 0.027 0.000 1.010 158 T CB 1.527 70.419 68.868 0.039 0.000 1.068 158 T HN 0.525 nan 8.240 nan 0.000 0.481 159 D N 0.480 120.887 120.400 0.011 0.000 2.289 159 D HA 0.136 4.777 4.640 0.001 0.000 0.207 159 D C 0.737 177.043 176.300 0.010 0.000 0.966 159 D CA 0.994 54.998 54.000 0.007 0.000 0.868 159 D CB 0.549 41.350 40.800 0.001 0.000 0.943 159 D HN 0.694 nan 8.370 nan 0.000 0.514 160 T N -0.764 113.799 114.554 0.015 0.000 2.889 160 T HA 0.166 4.516 4.350 0.001 0.000 0.315 160 T C -1.064 173.650 174.700 0.023 0.000 1.291 160 T CA -0.695 61.415 62.100 0.016 0.000 1.028 160 T CB 1.678 70.555 68.868 0.015 0.000 1.235 160 T HN -0.368 nan 8.240 nan 0.000 0.491 161 D N 1.715 122.127 120.400 0.020 0.000 2.328 161 D HA 0.126 4.767 4.640 0.001 0.000 0.221 161 D C 0.107 176.417 176.300 0.017 0.000 1.072 161 D CA 0.263 54.275 54.000 0.021 0.000 0.850 161 D CB 0.447 41.257 40.800 0.016 0.000 0.922 161 D HN 0.355 nan 8.370 nan 0.000 0.516 162 Q N 0.973 120.784 119.800 0.018 0.000 2.331 162 Q HA 0.239 4.580 4.340 0.001 0.000 0.257 162 Q C 0.019 176.033 176.000 0.023 0.000 0.957 162 Q CA -0.499 55.312 55.803 0.014 0.000 0.923 162 Q CB 2.215 30.960 28.738 0.011 0.000 1.212 162 Q HN -0.065 nan 8.270 nan 0.000 0.443 163 V N 2.682 122.608 119.914 0.019 0.000 2.673 163 V HA -0.088 4.032 4.120 0.001 0.000 0.303 163 V C 0.656 176.771 176.094 0.034 0.000 1.046 163 V CA 0.080 62.401 62.300 0.035 0.000 1.126 163 V CB 0.585 32.411 31.823 0.006 0.000 0.934 163 V HN 0.628 nan 8.190 nan 0.000 0.487 164 D N 4.167 124.597 120.400 0.051 0.000 2.358 164 D HA 0.140 4.780 4.640 0.001 0.000 0.258 164 D C 0.455 176.789 176.300 0.056 0.000 1.223 164 D CA 0.250 54.279 54.000 0.048 0.000 0.886 164 D CB 0.898 41.728 40.800 0.051 0.000 1.120 164 D HN 0.468 nan 8.370 nan 0.000 0.482 165 L N 2.828 124.082 121.223 0.052 0.000 2.728 165 L HA 0.017 4.358 4.340 0.001 0.000 0.238 165 L C 2.070 179.003 176.870 0.105 0.000 1.143 165 L CA -0.057 54.828 54.840 0.076 0.000 0.937 165 L CB 0.135 42.203 42.059 0.014 0.000 1.225 165 L HN 0.332 nan 8.230 nan 0.000 0.507 166 S N -2.043 113.703 115.700 0.078 0.000 2.515 166 S HA -0.048 4.422 4.470 0.001 0.000 0.231 166 S C 1.497 176.147 174.600 0.084 0.000 0.987 166 S CA 0.731 58.975 58.200 0.073 0.000 0.936 166 S CB -0.017 63.217 63.200 0.056 0.000 0.766 166 S HN 0.261 nan 8.310 nan 0.000 0.528 167 S N 0.127 115.878 115.700 0.084 0.000 2.593 167 S HA 0.320 4.790 4.470 0.001 0.000 0.236 167 S C -0.274 174.365 174.600 0.065 0.000 0.991 167 S CA -0.726 57.509 58.200 0.059 0.000 0.963 167 S CB -0.241 62.965 63.200 0.009 0.000 0.865 167 S HN 0.643 nan 8.310 nan 0.000 0.488 168 Y N 2.756 123.067 120.300 0.020 0.000 2.526 168 Y HA 0.131 4.681 4.550 0.001 0.000 0.330 168 Y C 0.110 176.073 175.900 0.104 0.000 1.156 168 Y CA -0.834 57.293 58.100 0.046 0.000 1.419 168 Y CB 0.103 38.584 38.460 0.036 0.000 1.250 168 Y HN 0.283 nan 8.280 nan 0.000 0.540 169 Y N 6.397 126.320 120.300 -0.627 0.000 2.745 169 Y HA 0.158 4.708 4.550 0.001 0.000 0.335 169 Y C 0.922 176.721 175.900 -0.168 0.000 1.212 169 Y CA -0.376 57.505 58.100 -0.364 0.000 1.535 169 Y CB 0.379 38.599 38.460 -0.399 0.000 1.220 169 Y HN 0.782 nan 8.280 nan 0.000 0.531 170 A N 3.631 126.307 122.820 -0.240 0.000 2.121 170 A HA -0.055 4.266 4.320 0.001 0.000 0.218 170 A C 1.684 179.026 177.584 -0.404 0.000 1.154 170 A CA 1.465 53.382 52.037 -0.200 0.000 0.679 170 A CB -0.233 18.724 19.000 -0.071 0.000 0.795 170 A HN 0.621 nan 8.150 nan 0.000 0.458 171 S N -0.258 114.855 115.700 -0.979 0.000 2.588 171 S HA 0.218 4.689 4.470 0.001 0.000 0.245 171 S C 0.514 174.628 174.600 -0.811 0.000 1.021 171 S CA -0.065 57.666 58.200 -0.781 0.000 1.006 171 S CB -0.068 62.820 63.200 -0.519 0.000 0.830 171 S HN 0.503 nan 8.310 nan 0.000 0.468 172 S N 1.806 117.066 115.700 -0.733 0.000 2.566 172 S HA 0.088 4.559 4.470 0.001 0.000 0.280 172 S C 1.430 175.986 174.600 -0.073 0.000 1.343 172 S CA -0.207 57.911 58.200 -0.137 0.000 1.036 172 S CB 0.420 63.654 63.200 0.057 0.000 0.866 172 S HN 0.203 nan 8.310 nan 0.000 0.526 173 K N 2.122 122.479 120.400 -0.071 0.000 2.280 173 K HA -0.053 4.267 4.320 0.001 0.000 0.202 173 K C -0.312 175.977 176.600 -0.520 0.000 1.047 173 K CA 1.262 57.347 56.287 -0.337 0.000 0.942 173 K CB -0.310 31.884 32.500 -0.511 0.000 0.739 173 K HN 0.657 nan 8.250 nan 0.000 0.457 174 Y N 1.343 121.749 120.300 0.177 0.000 2.364 174 Y HA 0.182 4.732 4.550 0.001 0.000 0.340 174 Y C 0.258 176.308 175.900 0.250 0.000 0.975 174 Y CA -1.464 56.778 58.100 0.236 0.000 1.089 174 Y CB 1.244 39.891 38.460 0.312 0.000 1.192 174 Y HN -0.004 nan 8.280 nan 0.000 0.454 175 E N 2.687 123.058 120.200 0.285 0.000 2.277 175 E HA 0.490 4.840 4.350 0.001 0.000 0.274 175 E C -0.960 175.685 176.600 0.075 0.000 1.022 175 E CA -0.791 55.701 56.400 0.153 0.000 0.853 175 E CB 1.437 31.187 29.700 0.083 0.000 1.086 175 E HN 0.343 nan 8.360 nan 0.000 0.397 176 I N 3.668 124.143 120.570 -0.159 0.000 2.325 176 I HA 0.044 4.215 4.170 0.001 0.000 0.291 176 I C 1.007 177.080 176.117 -0.073 0.000 1.019 176 I CA -0.335 60.859 61.300 -0.177 0.000 1.302 176 I CB 0.766 38.494 38.000 -0.454 0.000 1.401 176 I HN 0.782 nan 8.210 nan 0.000 0.485 177 L N 4.347 125.569 121.223 -0.001 0.000 2.168 177 L HA 0.056 4.397 4.340 0.001 0.000 0.203 177 L C 0.721 177.583 176.870 -0.013 0.000 1.078 177 L CA 0.649 55.487 54.840 -0.002 0.000 0.780 177 L CB -0.135 41.931 42.059 0.011 0.000 0.939 177 L HN 0.800 nan 8.230 nan 0.000 0.451 178 S N -1.292 114.404 115.700 -0.007 0.000 2.567 178 S HA 0.776 5.247 4.470 0.001 0.000 0.270 178 S C -1.092 173.499 174.600 -0.015 0.000 1.152 178 S CA -0.436 57.756 58.200 -0.015 0.000 0.835 178 S CB 2.372 65.570 63.200 -0.004 0.000 1.115 178 S HN 0.094 nan 8.310 nan 0.000 0.459 179 A N 1.459 124.263 122.820 -0.027 0.000 2.466 179 A HA 0.823 5.143 4.320 0.001 0.000 0.284 179 A C -0.263 177.304 177.584 -0.029 0.000 1.049 179 A CA -0.277 51.739 52.037 -0.036 0.000 0.760 179 A CB 1.018 19.984 19.000 -0.057 0.000 1.274 179 A HN 1.749 nan 8.150 nan 0.000 0.412 180 T N -0.108 114.427 114.554 -0.032 0.000 2.924 180 T HA 0.771 5.121 4.350 0.001 0.000 0.291 180 T C -0.729 173.948 174.700 -0.037 0.000 1.045 180 T CA -0.679 61.408 62.100 -0.021 0.000 1.015 180 T CB 1.650 70.512 68.868 -0.010 0.000 1.103 180 T HN 0.938 nan 8.240 nan 0.000 0.496 181 Q N 0.648 120.442 119.800 -0.009 0.000 2.303 181 Q HA 0.590 4.930 4.340 0.001 0.000 0.267 181 Q C -1.528 174.488 176.000 0.027 0.000 1.011 181 Q CA -0.873 54.931 55.803 0.003 0.000 0.740 181 Q CB 1.724 30.507 28.738 0.076 0.000 1.250 181 Q HN 0.603 nan 8.270 nan 0.000 0.458 182 T N 2.225 116.792 114.554 0.021 0.000 2.840 182 T HA 0.347 4.698 4.350 0.001 0.000 0.287 182 T C -0.579 174.143 174.700 0.037 0.000 0.991 182 T CA -0.690 61.426 62.100 0.026 0.000 0.964 182 T CB 1.436 70.313 68.868 0.015 0.000 0.954 182 T HN 0.553 nan 8.240 nan 0.000 0.438 183 R N 2.866 123.391 120.500 0.041 0.000 2.570 183 R HA 0.163 4.504 4.340 0.001 0.000 0.277 183 R C -0.476 175.848 176.300 0.040 0.000 1.039 183 R CA 0.390 56.517 56.100 0.046 0.000 1.065 183 R CB 0.399 30.724 30.300 0.041 0.000 0.964 183 R HN 0.631 nan 8.270 nan 0.000 0.428 184 Q N 2.468 122.296 119.800 0.048 0.000 2.397 184 Q HA 0.356 4.696 4.340 0.001 0.000 0.275 184 Q C -1.335 174.694 176.000 0.049 0.000 1.090 184 Q CA -1.069 54.762 55.803 0.047 0.000 0.809 184 Q CB 3.016 31.785 28.738 0.050 0.000 1.362 184 Q HN 0.361 nan 8.270 nan 0.000 0.431 185 V N 2.347 122.283 119.914 0.037 0.000 2.333 185 V HA 0.214 4.334 4.120 0.001 0.000 0.274 185 V C -0.546 175.540 176.094 -0.014 0.000 1.028 185 V CA -0.471 61.825 62.300 -0.006 0.000 0.851 185 V CB 1.121 32.941 31.823 -0.004 0.000 1.000 185 V HN 0.635 nan 8.190 nan 0.000 0.456 186 Q N 3.390 123.170 119.800 -0.033 0.000 2.325 186 Q HA 0.438 4.778 4.340 0.001 0.000 0.262 186 Q C -0.988 174.929 176.000 -0.139 0.000 0.968 186 Q CA -0.286 55.505 55.803 -0.020 0.000 0.877 186 Q CB 0.947 29.768 28.738 0.139 0.000 1.253 186 Q HN 0.797 nan 8.270 nan 0.000 0.448 187 H N 2.785 121.793 119.070 -0.104 0.000 2.519 187 H HA 0.353 4.909 4.556 0.001 0.000 0.316 187 H C -1.141 174.068 175.328 -0.199 0.000 1.065 187 H CA -0.200 55.825 56.048 -0.038 0.000 1.264 187 H CB 0.531 30.277 29.762 -0.026 0.000 1.413 187 H HN 0.544 nan 8.280 nan 0.000 0.465 188 Y N 0.589 120.974 120.300 0.142 0.000 2.341 188 Y HA 0.108 4.659 4.550 0.001 0.000 0.337 188 Y C 1.500 177.442 175.900 0.070 0.000 1.014 188 Y CA -0.685 57.459 58.100 0.073 0.000 1.111 188 Y CB 1.736 40.202 38.460 0.010 0.000 1.194 188 Y HN 0.732 nan 8.280 nan 0.000 0.462 189 S N -0.759 115.036 115.700 0.157 0.000 2.469 189 S HA -0.211 4.260 4.470 0.001 0.000 0.238 189 S C 1.723 176.382 174.600 0.098 0.000 0.998 189 S CA 1.044 59.306 58.200 0.102 0.000 0.957 189 S CB -1.122 62.114 63.200 0.060 0.000 0.764 189 S HN 0.899 nan 8.310 nan 0.000 0.514 190 C N -0.083 119.286 119.300 0.115 0.000 2.448 190 C HA 0.413 4.874 4.460 0.001 0.000 0.280 190 C C 0.960 175.992 174.990 0.071 0.000 1.398 190 C CA -1.170 57.887 59.018 0.066 0.000 1.774 190 C CB -1.938 25.813 27.740 0.019 0.000 1.888 190 C HN 0.616 nan 8.230 nan 0.000 0.519 191 C N 1.189 120.561 119.300 0.120 0.000 2.551 191 C HA 0.453 4.914 4.460 0.001 0.000 0.332 191 C C -1.106 173.961 174.990 0.129 0.000 1.139 191 C CA -0.568 58.524 59.018 0.123 0.000 1.328 191 C CB 1.541 29.399 27.740 0.196 0.000 1.903 191 C HN 0.326 nan 8.230 nan 0.000 0.459 192 P HA -0.056 nan 4.420 nan 0.000 0.221 192 P C 0.076 177.451 177.300 0.125 0.000 1.150 192 P CA 1.187 64.347 63.100 0.101 0.000 0.800 192 P CB 0.527 32.267 31.700 0.066 0.000 0.787 193 E N 1.818 122.064 120.200 0.077 0.000 2.227 193 E HA 0.268 4.618 4.350 0.001 0.000 0.282 193 E C -2.174 174.333 176.600 -0.156 0.000 1.015 193 E CA -2.394 54.045 56.400 0.065 0.000 0.823 193 E CB 0.757 30.528 29.700 0.118 0.000 1.081 193 E HN 0.242 nan 8.360 nan 0.000 0.396 194 P HA 0.050 nan 4.420 nan 0.000 0.274 194 P C -1.218 175.843 177.300 -0.399 0.000 1.237 194 P CA -0.045 62.840 63.100 -0.358 0.000 0.793 194 P CB 0.591 31.876 31.700 -0.692 0.000 0.977 195 Y N 0.084 120.380 120.300 -0.007 0.000 2.446 195 Y HA 0.360 4.910 4.550 0.001 0.000 0.338 195 Y C 0.781 176.728 175.900 0.080 0.000 1.055 195 Y CA -1.036 57.103 58.100 0.065 0.000 1.101 195 Y CB 1.240 39.770 38.460 0.117 0.000 1.221 195 Y HN 0.101 nan 8.280 nan 0.000 0.460 196 I N 2.757 123.459 120.570 0.219 0.000 2.385 196 I HA 0.240 4.410 4.170 0.001 0.000 0.294 196 I C -0.420 175.818 176.117 0.202 0.000 0.988 196 I CA -0.739 60.651 61.300 0.150 0.000 1.265 196 I CB 0.814 38.862 38.000 0.079 0.000 1.388 196 I HN 0.730 nan 8.210 nan 0.000 0.480 197 D N 4.353 124.841 120.400 0.146 0.000 2.523 197 D HA 0.570 5.211 4.640 0.001 0.000 0.236 197 D C -1.215 175.126 176.300 0.068 0.000 1.094 197 D CA -0.632 53.413 54.000 0.075 0.000 0.942 197 D CB 1.976 42.774 40.800 -0.003 0.000 1.447 197 D HN 0.114 nan 8.370 nan 0.000 0.479 198 V N 1.310 121.272 119.914 0.080 0.000 2.357 198 V HA 0.396 4.517 4.120 0.001 0.000 0.284 198 V C -0.498 175.638 176.094 0.071 0.000 1.018 198 V CA -0.850 61.513 62.300 0.105 0.000 0.841 198 V CB 0.949 32.884 31.823 0.187 0.000 0.991 198 V HN 0.621 nan 8.190 nan 0.000 0.437 199 N N 4.245 122.957 118.700 0.019 0.000 2.414 199 N HA 0.328 5.068 4.740 0.001 0.000 0.256 199 N C -0.871 174.600 175.510 -0.066 0.000 1.029 199 N CA -0.377 52.656 53.050 -0.027 0.000 0.948 199 N CB 1.197 39.677 38.487 -0.012 0.000 1.102 199 N HN 0.575 nan 8.380 nan 0.000 0.496 200 L N 5.270 126.411 121.223 -0.136 0.000 2.260 200 L HA 0.477 4.817 4.340 0.001 0.000 0.289 200 L C -1.204 175.575 176.870 -0.151 0.000 1.057 200 L CA -0.422 54.281 54.840 -0.228 0.000 0.811 200 L CB 0.798 42.590 42.059 -0.445 0.000 1.184 200 L HN 0.275 nan 8.230 nan 0.000 0.429 201 V N 6.242 126.104 119.914 -0.088 0.000 2.384 201 V HA 0.517 4.637 4.120 0.001 0.000 0.287 201 V C -0.346 175.747 176.094 -0.003 0.000 1.020 201 V CA -0.630 61.657 62.300 -0.022 0.000 0.850 201 V CB 1.707 33.529 31.823 -0.001 0.000 0.987 201 V HN 0.504 nan 8.190 nan 0.000 0.436 202 V N 5.513 125.462 119.914 0.057 0.000 2.487 202 V HA 0.494 4.614 4.120 0.001 0.000 0.298 202 V C -0.155 176.084 176.094 0.242 0.000 1.028 202 V CA -0.931 61.426 62.300 0.096 0.000 0.860 202 V CB 1.941 33.788 31.823 0.040 0.000 0.991 202 V HN 0.803 nan 8.190 nan 0.000 0.427 203 K N 5.585 126.100 120.400 0.192 0.000 2.274 203 K HA 0.763 5.084 4.320 0.001 0.000 0.262 203 K C -1.075 175.672 176.600 0.245 0.000 0.961 203 K CA -0.325 56.068 56.287 0.176 0.000 0.833 203 K CB 1.892 34.425 32.500 0.054 0.000 1.102 203 K HN 0.658 nan 8.250 nan 0.000 0.436 204 F N -0.154 119.791 119.950 -0.008 0.000 2.686 204 F HA 0.651 5.178 4.527 0.001 0.000 0.311 204 F C -1.105 174.729 175.800 0.056 0.000 1.128 204 F CA -1.347 56.661 58.000 0.013 0.000 0.946 204 F CB 1.470 40.477 39.000 0.013 0.000 1.336 204 F HN 0.466 nan 8.300 nan 0.000 0.457 205 R N 0.224 120.844 120.500 0.199 0.000 2.739 205 R HA 0.477 4.818 4.340 0.001 0.000 0.271 205 R C -1.689 174.794 176.300 0.305 0.000 1.010 205 R CA -1.033 55.143 56.100 0.126 0.000 0.897 205 R CB 1.819 32.136 30.300 0.029 0.000 1.236 205 R HN 0.780 nan 8.270 nan 0.000 0.466 206 E N 1.846 122.190 120.200 0.240 0.000 2.414 206 E HA 0.006 4.356 4.350 0.001 0.000 0.263 206 E C -0.173 176.447 176.600 0.033 0.000 1.000 206 E CA 0.003 56.461 56.400 0.098 0.000 0.914 206 E CB 0.944 30.669 29.700 0.042 0.000 0.948 206 E HN 0.256 nan 8.360 nan 0.000 0.444 207 R N 0.000 120.485 120.500 -0.026 0.000 2.786 207 R HA 0.000 4.340 4.340 0.001 0.000 0.208 207 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 207 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535