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 3pys_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.006 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 R N -0.496 120.006 120.500 0.004 0.000 2.189 3 R HA 0.127 4.467 4.340 0.000 0.000 0.203 3 R C 2.085 178.390 176.300 0.010 0.000 1.012 3 R CA 0.678 56.781 56.100 0.006 0.000 1.015 3 R CB -0.013 30.288 30.300 0.001 0.000 0.938 3 R HN 0.645 nan 8.270 nan 0.000 0.472 4 R N 0.325 120.830 120.500 0.008 0.000 2.088 4 R HA 0.041 4.381 4.340 0.000 0.000 0.195 4 R C 0.522 176.828 176.300 0.012 0.000 1.137 4 R CA 0.700 56.805 56.100 0.009 0.000 1.057 4 R CB -0.233 30.070 30.300 0.006 0.000 0.748 4 R HN -0.124 nan 8.270 nan 0.000 0.511 5 R N 0.848 121.354 120.500 0.010 0.000 2.583 5 R HA 0.134 4.474 4.340 0.000 0.000 0.268 5 R C 1.141 177.449 176.300 0.013 0.000 1.101 5 R CA 0.059 56.165 56.100 0.011 0.000 1.180 5 R CB 0.176 30.481 30.300 0.009 0.000 1.128 5 R HN 0.210 nan 8.270 nan 0.000 0.568 6 R N 1.298 121.807 120.500 0.014 0.000 2.341 6 R HA -0.028 4.312 4.340 0.000 0.000 0.213 6 R C -0.359 175.949 176.300 0.013 0.000 1.082 6 R CA 1.021 57.131 56.100 0.016 0.000 1.017 6 R CB -0.245 30.064 30.300 0.015 0.000 0.860 6 R HN 0.746 nan 8.270 nan 0.000 0.473 7 A N 1.707 124.533 122.820 0.010 0.000 2.136 7 A HA -0.217 4.103 4.320 0.000 0.000 0.274 7 A C -0.272 177.315 177.584 0.006 0.000 1.388 7 A CA 1.024 53.065 52.037 0.007 0.000 0.741 7 A CB -1.339 17.664 19.000 0.006 0.000 1.173 7 A HN 0.641 nan 8.150 nan 0.000 0.329 8 E N -0.170 120.034 120.200 0.005 0.000 2.416 8 E HA 0.361 4.711 4.350 0.000 0.000 0.254 8 E C 0.997 177.599 176.600 0.003 0.000 1.241 8 E CA -0.217 56.186 56.400 0.005 0.000 0.969 8 E CB 0.441 30.144 29.700 0.005 0.000 0.999 8 E HN 0.592 nan 8.360 nan 0.000 0.481 9 V N 0.637 120.553 119.914 0.003 0.000 3.376 9 V HA 0.044 4.164 4.120 0.000 0.000 0.303 9 V C 0.570 176.665 176.094 0.001 0.000 1.100 9 V CA -0.174 62.127 62.300 0.001 0.000 1.126 9 V CB 0.387 32.211 31.823 0.002 0.000 1.085 9 V HN 0.567 nan 8.190 nan 0.000 0.480 10 R N 1.356 121.856 120.500 -0.000 0.000 2.235 10 R HA 0.243 4.583 4.340 0.000 0.000 0.338 10 R C -0.023 176.280 176.300 0.005 0.000 1.087 10 R CA -0.438 55.663 56.100 0.001 0.000 0.948 10 R CB 0.242 30.541 30.300 -0.002 0.000 1.099 10 R HN 0.700 nan 8.270 nan 0.000 0.483 11 Q N 5.873 125.678 119.800 0.008 0.000 2.815 11 Q HA 0.075 4.415 4.340 0.000 0.000 0.235 11 Q C -0.163 175.845 176.000 0.014 0.000 1.354 11 Q CA -0.121 55.689 55.803 0.011 0.000 0.953 11 Q CB -0.144 28.601 28.738 0.012 0.000 1.613 11 Q HN 0.635 nan 8.270 nan 0.000 0.572 12 L N -0.458 120.774 121.223 0.015 0.000 2.483 12 L HA 0.170 4.510 4.340 0.000 0.000 0.277 12 L C 0.228 177.113 176.870 0.025 0.000 1.248 12 L CA -0.516 54.336 54.840 0.019 0.000 0.825 12 L CB 0.518 42.588 42.059 0.019 0.000 1.096 12 L HN 0.491 nan 8.230 nan 0.000 0.512 13 Q N 1.768 121.586 119.800 0.029 0.000 2.314 13 Q HA 0.337 4.677 4.340 0.000 0.000 0.258 13 Q C -2.205 173.822 176.000 0.045 0.000 0.954 13 Q CA -1.610 54.214 55.803 0.035 0.000 0.890 13 Q CB 1.080 29.839 28.738 0.035 0.000 1.210 13 Q HN 0.544 nan 8.270 nan 0.000 0.410 14 P HA -0.101 nan 4.420 nan 0.000 0.276 14 P C -0.955 176.394 177.300 0.082 0.000 1.264 14 P CA -0.090 63.047 63.100 0.062 0.000 0.815 14 P CB 0.372 32.107 31.700 0.058 0.000 1.121 15 D N -0.500 119.965 120.400 0.108 0.000 2.345 15 D HA 0.052 4.692 4.640 0.000 0.000 0.247 15 D C 0.377 176.764 176.300 0.145 0.000 1.108 15 D CA 0.104 54.198 54.000 0.157 0.000 0.894 15 D CB 0.143 41.075 40.800 0.221 0.000 1.203 15 D HN 0.164 nan 8.370 nan 0.000 0.430 16 L N 3.338 124.660 121.223 0.166 0.000 2.715 16 L HA 0.114 4.454 4.340 0.000 0.000 0.238 16 L C 0.685 177.599 176.870 0.073 0.000 1.212 16 L CA -0.186 54.716 54.840 0.103 0.000 1.017 16 L CB 0.008 42.118 42.059 0.085 0.000 1.269 16 L HN 0.316 nan 8.230 nan 0.000 0.452 17 V N -2.936 117.045 119.914 0.113 0.000 3.163 17 V HA -0.044 4.076 4.120 0.000 0.000 0.217 17 V C 0.869 176.854 176.094 -0.183 0.000 1.540 17 V CA 0.162 62.437 62.300 -0.042 0.000 1.205 17 V CB 0.287 32.138 31.823 0.047 0.000 1.110 17 V HN 0.185 nan 8.190 nan 0.000 0.482 18 Y N 0.887 121.235 120.300 0.080 0.000 2.498 18 Y HA 0.548 5.098 4.550 -0.000 0.000 0.259 18 Y C 1.819 177.743 175.900 0.039 0.000 1.086 18 Y CA 0.674 58.803 58.100 0.048 0.000 1.287 18 Y CB 0.782 39.265 38.460 0.038 0.000 1.146 18 Y HN 0.314 nan 8.280 nan 0.000 0.523 19 G N 1.299 110.207 108.800 0.181 0.000 2.256 19 G HA2 -0.236 3.724 3.960 0.000 0.000 0.272 19 G HA3 -0.236 3.724 3.960 0.000 0.000 0.272 19 G C -0.709 174.258 174.900 0.111 0.000 1.076 19 G CA 0.420 45.590 45.100 0.115 0.000 0.882 19 G HN 0.321 nan 8.290 nan 0.000 0.497 20 D N -0.845 119.628 120.400 0.122 0.000 2.879 20 D HA 0.446 5.086 4.640 0.000 0.000 0.236 20 D C 1.685 178.027 176.300 0.071 0.000 1.171 20 D CA 0.069 54.121 54.000 0.086 0.000 0.868 20 D CB 2.025 42.872 40.800 0.078 0.000 1.598 20 D HN 0.494 nan 8.370 nan 0.000 0.497 21 V N 2.750 122.699 119.914 0.059 0.000 2.287 21 V HA -0.187 3.933 4.120 0.000 0.000 0.248 21 V C 2.406 178.533 176.094 0.055 0.000 1.053 21 V CA 1.309 63.641 62.300 0.053 0.000 1.027 21 V CB -1.009 30.840 31.823 0.044 0.000 0.646 21 V HN 0.563 nan 8.190 nan 0.000 0.447 22 L N 0.660 121.923 121.223 0.068 0.000 2.043 22 L HA -0.139 4.201 4.340 0.000 0.000 0.212 22 L C 2.470 179.402 176.870 0.103 0.000 1.075 22 L CA 2.295 57.200 54.840 0.108 0.000 0.752 22 L CB -0.819 41.329 42.059 0.149 0.000 0.891 22 L HN 0.227 nan 8.230 nan 0.000 0.432 23 V N -0.230 119.681 119.914 -0.006 0.000 2.287 23 V HA -0.341 3.779 4.120 0.000 0.000 0.248 23 V C 2.659 178.667 176.094 -0.143 0.000 1.053 23 V CA 2.283 64.452 62.300 -0.219 0.000 1.027 23 V CB -1.633 30.088 31.823 -0.170 0.000 0.646 23 V HN 0.754 nan 8.190 nan 0.000 0.447 24 T N -0.485 114.064 114.554 -0.009 0.000 2.720 24 T HA -0.206 4.144 4.350 0.000 0.000 0.268 24 T C 1.991 176.696 174.700 0.009 0.000 1.037 24 T CA 1.544 63.656 62.100 0.021 0.000 1.144 24 T CB -0.685 68.214 68.868 0.051 0.000 0.864 24 T HN 0.517 nan 8.240 nan 0.000 0.444 25 A N 1.344 124.181 122.820 0.029 0.000 1.873 25 A HA -0.058 4.262 4.320 0.000 0.000 0.218 25 A C 2.088 179.685 177.584 0.021 0.000 1.193 25 A CA 1.853 53.909 52.037 0.031 0.000 0.629 25 A CB -1.360 17.674 19.000 0.057 0.000 0.826 25 A HN 0.528 nan 8.150 nan 0.000 0.447 26 F N 0.777 120.669 119.950 -0.097 0.000 2.126 26 F HA -0.208 4.319 4.527 0.000 0.000 0.299 26 F C 2.049 177.729 175.800 -0.200 0.000 1.096 26 F CA 1.575 59.498 58.000 -0.129 0.000 1.255 26 F CB -0.056 38.889 39.000 -0.092 0.000 0.997 26 F HN 0.163 nan 8.300 nan 0.000 0.479 27 I N 0.854 121.414 120.570 -0.017 0.000 2.087 27 I HA -0.414 3.756 4.170 0.000 0.000 0.240 27 I C 2.087 178.177 176.117 -0.045 0.000 1.054 27 I CA 1.688 62.985 61.300 -0.005 0.000 1.311 27 I CB -1.762 36.260 38.000 0.036 0.000 1.024 27 I HN 0.256 nan 8.210 nan 0.000 0.402 28 N N 1.431 120.101 118.700 -0.050 0.000 2.060 28 N HA -0.205 4.535 4.740 0.000 0.000 0.195 28 N C 1.596 177.044 175.510 -0.104 0.000 1.028 28 N CA 1.359 54.375 53.050 -0.057 0.000 0.861 28 N CB -0.393 38.066 38.487 -0.047 0.000 1.029 28 N HN 0.450 nan 8.380 nan 0.000 0.428 29 K N 0.538 120.826 120.400 -0.187 0.000 2.365 29 K HA 0.061 4.381 4.320 0.000 0.000 0.199 29 K C 1.783 178.241 176.600 -0.236 0.000 1.045 29 K CA 0.310 56.457 56.287 -0.234 0.000 0.962 29 K CB 0.074 32.376 32.500 -0.331 0.000 0.759 29 K HN 0.267 nan 8.250 nan 0.000 0.469 30 I N 0.604 121.036 120.570 -0.231 0.000 2.584 30 I HA 0.005 4.175 4.170 0.000 0.000 0.255 30 I C 1.401 177.491 176.117 -0.045 0.000 1.145 30 I CA 0.198 61.425 61.300 -0.121 0.000 1.462 30 I CB -0.647 37.334 38.000 -0.032 0.000 1.102 30 I HN 0.154 nan 8.210 nan 0.000 0.433 31 M N 3.154 122.732 119.600 -0.037 0.000 2.513 31 M HA 0.025 4.505 4.480 0.000 0.000 0.341 31 M C -0.082 176.209 176.300 -0.014 0.000 1.689 31 M CA 0.486 55.782 55.300 -0.006 0.000 1.202 31 M CB -0.017 32.583 32.600 -0.000 0.000 1.996 31 M HN 0.048 nan 8.290 nan 0.000 0.458 32 R N 4.071 124.570 120.500 -0.001 0.000 2.368 32 R HA 0.256 4.596 4.340 0.000 0.000 0.302 32 R C -0.332 175.970 176.300 0.003 0.000 1.002 32 R CA -0.680 55.418 56.100 -0.004 0.000 0.929 32 R CB 0.737 31.038 30.300 0.001 0.000 1.073 32 R HN 0.762 nan 8.270 nan 0.000 0.464 33 D N 1.091 121.490 120.400 -0.001 0.000 2.945 33 D HA -0.143 4.497 4.640 0.000 0.000 0.225 33 D C 0.313 176.616 176.300 0.005 0.000 1.158 33 D CA 1.769 55.770 54.000 0.002 0.000 0.805 33 D CB -1.381 39.422 40.800 0.005 0.000 1.098 33 D HN 1.062 nan 8.370 nan 0.000 0.426 34 G N 0.364 109.167 108.800 0.004 0.000 2.374 34 G HA2 -0.325 3.635 3.960 0.000 0.000 0.289 34 G HA3 -0.325 3.635 3.960 0.000 0.000 0.289 34 G C 0.161 175.071 174.900 0.016 0.000 1.004 34 G CA 0.458 45.563 45.100 0.009 0.000 1.292 34 G HN 0.475 nan 8.290 nan 0.000 0.502 35 K N 0.411 120.825 120.400 0.023 0.000 3.271 35 K HA 0.221 4.541 4.320 0.000 0.000 0.192 35 K C 1.502 178.130 176.600 0.047 0.000 1.108 35 K CA -0.393 55.913 56.287 0.032 0.000 0.902 35 K CB 0.837 33.356 32.500 0.031 0.000 0.889 35 K HN 0.338 nan 8.250 nan 0.000 0.520 36 K N 1.037 121.466 120.400 0.048 0.000 2.228 36 K HA -0.206 4.114 4.320 0.000 0.000 0.205 36 K C 1.113 177.770 176.600 0.094 0.000 1.045 36 K CA 1.444 57.772 56.287 0.069 0.000 0.931 36 K CB 0.150 32.688 32.500 0.064 0.000 0.727 36 K HN 0.219 nan 8.250 nan 0.000 0.458 37 N N 0.756 119.501 118.700 0.076 0.000 2.216 37 N HA -0.135 4.605 4.740 0.000 0.000 0.183 37 N C 1.622 177.186 175.510 0.090 0.000 1.017 37 N CA 0.707 53.805 53.050 0.080 0.000 0.861 37 N CB -0.161 38.356 38.487 0.051 0.000 0.986 37 N HN 0.173 nan 8.380 nan 0.000 0.428 38 L N 1.042 122.312 121.223 0.077 0.000 2.072 38 L HA 0.101 4.441 4.340 0.000 0.000 0.205 38 L C 2.016 178.950 176.870 0.107 0.000 1.079 38 L CA 1.363 56.250 54.840 0.079 0.000 0.752 38 L CB -0.915 41.179 42.059 0.059 0.000 0.906 38 L HN 0.063 nan 8.230 nan 0.000 0.436 39 A N -0.406 122.482 122.820 0.113 0.000 1.872 39 A HA 0.035 4.355 4.320 0.000 0.000 0.214 39 A C 2.463 180.177 177.584 0.217 0.000 1.187 39 A CA 1.529 53.651 52.037 0.141 0.000 0.614 39 A CB -1.216 17.846 19.000 0.103 0.000 0.826 39 A HN 0.530 nan 8.150 nan 0.000 0.442 40 A N -0.188 122.776 122.820 0.239 0.000 1.892 40 A HA -0.254 4.066 4.320 0.000 0.000 0.218 40 A C 2.272 180.143 177.584 0.478 0.000 1.188 40 A CA 2.021 54.285 52.037 0.378 0.000 0.631 40 A CB -0.572 18.673 19.000 0.408 0.000 0.822 40 A HN 0.548 nan 8.150 nan 0.000 0.447 41 R N -0.467 120.221 120.500 0.314 0.000 2.070 41 R HA -0.097 4.243 4.340 0.000 0.000 0.232 41 R C 2.050 178.475 176.300 0.209 0.000 1.138 41 R CA 1.889 58.133 56.100 0.240 0.000 0.936 41 R CB -0.463 29.915 30.300 0.130 0.000 0.839 41 R HN 0.582 nan 8.270 nan 0.000 0.429 42 I N 0.438 121.120 120.570 0.186 0.000 2.399 42 I HA -0.299 3.871 4.170 0.000 0.000 0.254 42 I C 2.151 178.401 176.117 0.221 0.000 1.146 42 I CA 1.062 62.465 61.300 0.172 0.000 1.412 42 I CB -0.315 37.782 38.000 0.162 0.000 1.076 42 I HN 0.246 nan 8.210 nan 0.000 0.432 43 F N 0.891 120.881 119.950 0.067 0.000 2.219 43 F HA -0.111 4.416 4.527 0.000 0.000 0.294 43 F C 2.207 177.941 175.800 -0.110 0.000 1.086 43 F CA 1.032 59.005 58.000 -0.044 0.000 1.330 43 F CB -0.835 38.084 39.000 -0.135 0.000 1.047 43 F HN -0.046 nan 8.300 nan 0.000 0.495 44 Y N 0.858 120.992 120.300 -0.276 0.000 2.293 44 Y HA -0.196 4.354 4.550 -0.000 0.000 0.291 44 Y C 2.258 178.034 175.900 -0.206 0.000 1.137 44 Y CA 1.293 59.172 58.100 -0.368 0.000 1.202 44 Y CB -0.524 37.825 38.460 -0.184 0.000 0.990 44 Y HN 0.053 nan 8.280 nan 0.000 0.537 45 D N -0.063 120.366 120.400 0.049 0.000 2.104 45 D HA -0.194 4.446 4.640 0.000 0.000 0.194 45 D C 2.192 178.485 176.300 -0.011 0.000 0.994 45 D CA 1.533 55.550 54.000 0.028 0.000 0.830 45 D CB -0.457 40.374 40.800 0.051 0.000 0.959 45 D HN 0.335 nan 8.370 nan 0.000 0.452 46 A N -0.195 122.614 122.820 -0.018 0.000 2.066 46 A HA -0.087 4.233 4.320 0.000 0.000 0.218 46 A C 2.367 179.904 177.584 -0.078 0.000 1.157 46 A CA 0.576 52.599 52.037 -0.023 0.000 0.670 46 A CB -0.730 18.298 19.000 0.046 0.000 0.804 46 A HN 0.313 nan 8.150 nan 0.000 0.453 47 C N -0.250 118.938 119.300 -0.187 0.000 2.429 47 C HA -0.067 4.393 4.460 0.000 0.000 0.277 47 C C 2.644 177.594 174.990 -0.066 0.000 1.262 47 C CA 1.256 60.159 59.018 -0.192 0.000 1.733 47 C CB -0.543 27.026 27.740 -0.285 0.000 2.010 47 C HN 0.494 nan 8.230 nan 0.000 0.483 48 K N 0.417 120.790 120.400 -0.045 0.000 2.243 48 K HA 0.134 4.454 4.320 0.000 0.000 0.201 48 K C 1.508 178.094 176.600 -0.025 0.000 1.051 48 K CA 0.723 56.997 56.287 -0.023 0.000 0.970 48 K CB -0.349 32.140 32.500 -0.017 0.000 0.755 48 K HN 0.413 nan 8.250 nan 0.000 0.465 49 I N 1.449 121.999 120.570 -0.034 0.000 3.334 49 I HA -0.135 4.035 4.170 0.000 0.000 0.282 49 I C 1.714 177.807 176.117 -0.040 0.000 1.313 49 I CA 0.584 61.858 61.300 -0.043 0.000 1.396 49 I CB -0.550 37.413 38.000 -0.063 0.000 1.054 49 I HN -0.018 nan 8.210 nan 0.000 0.495 50 I N 0.365 120.918 120.570 -0.027 0.000 2.339 50 I HA -0.152 4.018 4.170 0.000 0.000 0.245 50 I C 2.156 178.271 176.117 -0.004 0.000 1.096 50 I CA 1.091 62.384 61.300 -0.012 0.000 1.408 50 I CB -0.808 37.189 38.000 -0.005 0.000 1.092 50 I HN 0.286 nan 8.210 nan 0.000 0.423 51 Q N 0.242 120.040 119.800 -0.003 0.000 2.488 51 Q HA -0.099 4.241 4.340 0.000 0.000 0.211 51 Q C 1.648 177.648 176.000 -0.001 0.000 0.967 51 Q CA 0.535 56.339 55.803 0.002 0.000 0.926 51 Q CB 0.280 29.021 28.738 0.005 0.000 0.992 51 Q HN 0.480 nan 8.270 nan 0.000 0.506 52 E N 1.193 121.389 120.200 -0.007 0.000 2.021 52 E HA -0.059 4.291 4.350 0.000 0.000 0.191 52 E C 1.771 178.369 176.600 -0.002 0.000 0.971 52 E CA 0.667 57.063 56.400 -0.007 0.000 0.825 52 E CB -0.032 29.659 29.700 -0.015 0.000 0.788 52 E HN 0.150 nan 8.360 nan 0.000 0.460 53 K N 0.470 120.867 120.400 -0.005 0.000 2.281 53 K HA -0.052 4.268 4.320 0.000 0.000 0.203 53 K C 0.996 177.603 176.600 0.011 0.000 1.046 53 K CA 0.703 56.993 56.287 0.006 0.000 0.938 53 K CB -0.123 32.380 32.500 0.006 0.000 0.737 53 K HN 0.125 nan 8.250 nan 0.000 0.458 54 T N -1.647 112.912 114.554 0.008 0.000 3.395 54 T HA 0.344 4.694 4.350 0.000 0.000 0.330 54 T C 0.638 175.344 174.700 0.010 0.000 1.076 54 T CA -0.219 61.887 62.100 0.011 0.000 1.070 54 T CB 1.361 70.238 68.868 0.014 0.000 1.119 54 T HN 0.152 nan 8.240 nan 0.000 0.462 55 G N 2.973 111.778 108.800 0.010 0.000 2.615 55 G HA2 -0.051 3.909 3.960 0.000 0.000 0.213 55 G HA3 -0.051 3.909 3.960 0.000 0.000 0.213 55 G C 0.658 175.566 174.900 0.014 0.000 1.135 55 G CA 0.399 45.506 45.100 0.010 0.000 0.772 55 G HN 0.675 nan 8.290 nan 0.000 0.542 56 Q N 1.044 120.853 119.800 0.016 0.000 2.361 56 Q HA 0.090 4.429 4.340 0.000 0.000 0.276 56 Q C 0.536 176.551 176.000 0.025 0.000 1.022 56 Q CA 0.115 55.930 55.803 0.020 0.000 0.898 56 Q CB 0.683 29.432 28.738 0.018 0.000 1.246 56 Q HN 0.739 nan 8.270 nan 0.000 0.410 57 E N 2.834 123.054 120.200 0.033 0.000 2.344 57 E HA 0.094 4.444 4.350 0.000 0.000 0.270 57 E C -1.961 174.663 176.600 0.040 0.000 1.021 57 E CA -1.764 54.665 56.400 0.048 0.000 0.887 57 E CB 0.502 30.240 29.700 0.064 0.000 0.997 57 E HN 0.233 nan 8.360 nan 0.000 0.429 58 P HA -0.172 nan 4.420 nan 0.000 0.223 58 P C 1.135 178.409 177.300 -0.044 0.000 1.144 58 P CA 0.489 63.588 63.100 -0.001 0.000 0.783 58 P CB 0.094 31.775 31.700 -0.033 0.000 0.771 59 L N -0.561 120.625 121.223 -0.062 0.000 2.056 59 L HA -0.071 4.269 4.340 0.000 0.000 0.207 59 L C 1.947 178.817 176.870 -0.001 0.000 1.078 59 L CA 2.127 56.893 54.840 -0.124 0.000 0.749 59 L CB -0.764 41.268 42.059 -0.046 0.000 0.901 59 L HN -0.277 nan 8.230 nan 0.000 0.433 60 K N -1.448 118.967 120.400 0.025 0.000 2.314 60 K HA 0.154 4.474 4.320 0.000 0.000 0.198 60 K C 1.735 178.354 176.600 0.033 0.000 1.045 60 K CA 0.712 57.017 56.287 0.031 0.000 0.988 60 K CB -0.006 32.509 32.500 0.025 0.000 0.783 60 K HN 0.206 nan 8.250 nan 0.000 0.484 61 V N 0.599 120.538 119.914 0.042 0.000 2.809 61 V HA -0.109 4.011 4.120 0.000 0.000 0.256 61 V C 1.685 177.812 176.094 0.056 0.000 1.080 61 V CA 1.179 63.503 62.300 0.039 0.000 1.102 61 V CB -0.471 31.377 31.823 0.041 0.000 0.705 61 V HN 0.175 nan 8.190 nan 0.000 0.475 62 F N 0.832 120.734 119.950 -0.079 0.000 2.274 62 F HA 0.112 4.639 4.527 -0.000 0.000 0.288 62 F C 2.272 178.024 175.800 -0.081 0.000 1.069 62 F CA 1.149 59.087 58.000 -0.104 0.000 1.343 62 F CB 0.030 38.952 39.000 -0.131 0.000 1.089 62 F HN -0.108 nan 8.300 nan 0.000 0.517 63 K N 0.356 120.810 120.400 0.090 0.000 2.113 63 K HA -0.233 4.087 4.320 0.000 0.000 0.208 63 K C 1.961 178.530 176.600 -0.051 0.000 1.047 63 K CA 1.584 57.881 56.287 0.017 0.000 0.928 63 K CB -0.498 32.027 32.500 0.042 0.000 0.716 63 K HN 0.239 nan 8.250 nan 0.000 0.446 64 Q N -0.773 119.000 119.800 -0.044 0.000 2.389 64 Q HA 0.180 4.520 4.340 0.000 0.000 0.204 64 Q C 1.478 177.427 176.000 -0.084 0.000 0.944 64 Q CA 1.008 56.782 55.803 -0.048 0.000 0.908 64 Q CB 0.094 28.818 28.738 -0.023 0.000 1.002 64 Q HN 0.270 nan 8.270 nan 0.000 0.493 65 A N -1.069 121.661 122.820 -0.150 0.000 2.072 65 A HA 0.038 4.358 4.320 0.000 0.000 0.216 65 A C 1.936 179.390 177.584 -0.217 0.000 1.156 65 A CA 0.977 52.902 52.037 -0.187 0.000 0.701 65 A CB -0.078 18.772 19.000 -0.251 0.000 0.816 65 A HN 0.245 nan 8.150 nan 0.000 0.458 66 V N -0.606 119.145 119.914 -0.272 0.000 2.426 66 V HA -0.066 4.054 4.120 0.000 0.000 0.242 66 V C 2.218 178.263 176.094 -0.082 0.000 1.036 66 V CA 1.834 64.019 62.300 -0.191 0.000 1.044 66 V CB -0.311 31.375 31.823 -0.227 0.000 0.688 66 V HN 0.539 nan 8.190 nan 0.000 0.462 67 E N 0.624 120.781 120.200 -0.072 0.000 2.515 67 E HA -0.084 4.266 4.350 0.000 0.000 0.201 67 E C 1.183 177.765 176.600 -0.029 0.000 1.071 67 E CA 0.391 56.770 56.400 -0.034 0.000 0.880 67 E CB -0.220 29.464 29.700 -0.026 0.000 0.828 67 E HN 0.465 nan 8.360 nan 0.000 0.540 68 N N -1.318 117.358 118.700 -0.039 0.000 2.203 68 N HA 0.081 4.821 4.740 0.000 0.000 0.207 68 N C -0.285 175.206 175.510 -0.032 0.000 1.130 68 N CA 0.152 53.182 53.050 -0.034 0.000 0.861 68 N CB 1.357 39.822 38.487 -0.037 0.000 1.005 68 N HN -0.031 nan 8.380 nan 0.000 0.507 69 V N -0.813 119.090 119.914 -0.019 0.000 3.440 69 V HA 0.156 4.276 4.120 0.000 0.000 0.301 69 V C 0.425 176.546 176.094 0.044 0.000 1.555 69 V CA -0.394 61.901 62.300 -0.009 0.000 1.095 69 V CB 0.492 32.322 31.823 0.012 0.000 0.936 69 V HN 0.020 nan 8.190 nan 0.000 0.452 70 K N 4.313 124.738 120.400 0.041 0.000 2.167 70 K HA 0.209 4.529 4.320 0.000 0.000 0.275 70 K C -2.266 174.375 176.600 0.069 0.000 1.103 70 K CA -1.610 54.722 56.287 0.074 0.000 0.963 70 K CB 0.618 33.141 32.500 0.039 0.000 1.243 70 K HN 0.213 nan 8.250 nan 0.000 0.407 71 P HA -0.033 nan 4.420 nan 0.000 0.265 71 P C -0.326 177.016 177.300 0.069 0.000 1.193 71 P CA 0.111 63.259 63.100 0.080 0.000 0.765 71 P CB 1.144 32.937 31.700 0.156 0.000 0.823 72 R N 2.471 122.993 120.500 0.036 0.000 2.156 72 R HA 0.268 4.608 4.340 0.000 0.000 0.207 72 R C 0.696 177.013 176.300 0.029 0.000 1.040 72 R CA 0.811 56.927 56.100 0.026 0.000 1.013 72 R CB 0.244 30.549 30.300 0.010 0.000 0.931 72 R HN 0.485 nan 8.270 nan 0.000 0.465 73 M N -0.025 119.596 119.600 0.035 0.000 2.534 73 M HA 0.202 4.682 4.480 0.000 0.000 0.280 73 M C -1.828 174.505 176.300 0.055 0.000 1.217 73 M CA -0.738 54.585 55.300 0.039 0.000 0.893 73 M CB 2.914 35.529 32.600 0.024 0.000 1.730 73 M HN 0.046 nan 8.290 nan 0.000 0.483 74 E N 0.442 120.683 120.200 0.069 0.000 2.429 74 E HA 0.669 5.019 4.350 0.000 0.000 0.276 74 E C -1.217 175.439 176.600 0.093 0.000 0.953 74 E CA -1.149 55.303 56.400 0.087 0.000 0.787 74 E CB 1.969 31.737 29.700 0.113 0.000 1.307 74 E HN 0.435 nan 8.360 nan 0.000 0.458 75 V N -0.142 119.830 119.914 0.095 0.000 2.320 75 V HA 0.528 4.648 4.120 0.000 0.000 0.265 75 V C -0.358 175.799 176.094 0.104 0.000 1.048 75 V CA -0.722 61.639 62.300 0.101 0.000 0.865 75 V CB -0.057 31.820 31.823 0.090 0.000 1.043 75 V HN 0.558 nan 8.190 nan 0.000 0.474 76 R N 3.258 123.830 120.500 0.120 0.000 2.346 76 R HA 0.565 4.905 4.340 0.000 0.000 0.311 76 R C -0.034 176.321 176.300 0.091 0.000 0.983 76 R CA -0.431 55.735 56.100 0.110 0.000 0.880 76 R CB 1.912 32.302 30.300 0.149 0.000 1.100 76 R HN 0.746 nan 8.270 nan 0.000 0.453 77 S N 2.426 118.155 115.700 0.049 0.000 2.565 77 S HA 0.261 4.731 4.470 0.000 0.000 0.276 77 S C 0.069 174.650 174.600 -0.031 0.000 1.326 77 S CA -0.331 57.879 58.200 0.016 0.000 1.045 77 S CB 0.911 64.107 63.200 -0.007 0.000 0.918 77 S HN 0.451 nan 8.310 nan 0.000 0.505 78 R N 1.377 121.839 120.500 -0.063 0.000 2.651 78 R HA 0.350 4.690 4.340 0.000 0.000 0.278 78 R C -1.111 175.056 176.300 -0.222 0.000 1.010 78 R CA -0.837 55.174 56.100 -0.150 0.000 0.896 78 R CB 0.979 31.189 30.300 -0.149 0.000 1.211 78 R HN 0.491 nan 8.270 nan 0.000 0.456 79 R N 1.405 121.758 120.500 -0.245 0.000 2.531 79 R HA 0.292 4.632 4.340 0.000 0.000 0.273 79 R C -0.199 175.901 176.300 -0.333 0.000 1.070 79 R CA -0.331 55.605 56.100 -0.273 0.000 1.112 79 R CB 1.161 31.335 30.300 -0.210 0.000 1.049 79 R HN 0.477 nan 8.270 nan 0.000 0.508 80 V N -1.343 118.357 119.914 -0.356 0.000 2.546 80 V HA 0.365 4.485 4.120 0.000 0.000 0.260 80 V C 0.853 176.809 176.094 -0.231 0.000 0.933 80 V CA -0.041 62.047 62.300 -0.353 0.000 0.994 80 V CB 0.526 32.052 31.823 -0.495 0.000 1.160 80 V HN 0.938 nan 8.190 nan 0.000 0.523 81 G N 1.265 109.961 108.800 -0.174 0.000 2.562 81 G HA2 -0.009 3.951 3.960 0.000 0.000 0.241 81 G HA3 -0.009 3.951 3.960 0.000 0.000 0.241 81 G C 0.990 175.817 174.900 -0.122 0.000 1.120 81 G CA 0.258 45.286 45.100 -0.121 0.000 0.673 81 G HN 2.391 nan 8.290 nan 0.000 0.519 82 G N -1.156 107.550 108.800 -0.158 0.000 4.034 82 G HA2 0.751 4.711 3.960 0.000 0.000 0.243 82 G HA3 0.751 4.711 3.960 0.000 0.000 0.243 82 G C -0.433 174.351 174.900 -0.193 0.000 3.856 82 G CA 1.482 46.494 45.100 -0.146 0.000 0.558 82 G HN 2.181 nan 8.290 nan 0.000 0.231 83 A N 0.772 123.427 122.820 -0.275 0.000 2.586 83 A HA 0.701 5.021 4.320 0.000 0.000 0.296 83 A C -1.696 175.624 177.584 -0.440 0.000 1.040 83 A CA -0.854 50.962 52.037 -0.369 0.000 0.701 83 A CB 1.053 19.739 19.000 -0.524 0.000 1.277 83 A HN 0.230 nan 8.150 nan 0.000 0.413 84 N N 1.620 120.115 118.700 -0.341 0.000 2.707 84 N HA 0.379 5.119 4.740 0.000 0.000 0.235 84 N C -1.265 174.148 175.510 -0.162 0.000 1.028 84 N CA 0.198 53.103 53.050 -0.242 0.000 0.906 84 N CB 0.264 38.675 38.487 -0.128 0.000 1.131 84 N HN 0.622 nan 8.380 nan 0.000 0.509 85 Y N 0.358 120.536 120.300 -0.204 0.000 2.301 85 Y HA 0.139 4.689 4.550 0.000 0.000 0.328 85 Y C 1.125 176.955 175.900 -0.117 0.000 1.242 85 Y CA -0.847 57.078 58.100 -0.293 0.000 1.323 85 Y CB 1.147 39.392 38.460 -0.358 0.000 1.266 85 Y HN 0.150 nan 8.280 nan 0.000 0.527 86 Q N 2.479 122.352 119.800 0.121 0.000 3.091 86 Q HA 0.186 4.526 4.340 0.000 0.000 0.301 86 Q C -0.636 175.472 176.000 0.180 0.000 1.337 86 Q CA -0.359 55.525 55.803 0.135 0.000 1.083 86 Q CB -0.053 28.760 28.738 0.126 0.000 1.477 86 Q HN 0.397 nan 8.270 nan 0.000 0.537 87 V N 3.922 123.954 119.914 0.197 0.000 2.540 87 V HA 0.062 4.182 4.120 0.000 0.000 0.297 87 V C -1.755 174.440 176.094 0.168 0.000 1.024 87 V CA -0.682 61.749 62.300 0.217 0.000 1.105 87 V CB -0.003 31.986 31.823 0.276 0.000 0.938 87 V HN 0.396 nan 8.190 nan 0.000 0.482 88 P HA 0.561 nan 4.420 nan 0.000 0.288 88 P C -0.844 176.508 177.300 0.087 0.000 1.267 88 P CA -0.504 62.652 63.100 0.094 0.000 0.815 88 P CB 1.513 33.247 31.700 0.057 0.000 0.989 89 M N -1.127 118.518 119.600 0.075 0.000 2.694 89 M HA 0.440 4.920 4.480 0.000 0.000 0.276 89 M C -1.126 175.192 176.300 0.030 0.000 1.167 89 M CA -1.047 54.282 55.300 0.048 0.000 0.849 89 M CB 1.448 34.083 32.600 0.058 0.000 1.705 89 M HN -0.047 nan 8.290 nan 0.000 0.504 90 E N 1.849 122.048 120.200 -0.001 0.000 2.465 90 E HA 0.313 4.663 4.350 0.000 0.000 0.260 90 E C -0.334 176.267 176.600 0.002 0.000 0.980 90 E CA 0.057 56.455 56.400 -0.005 0.000 0.927 90 E CB 0.604 30.289 29.700 -0.026 0.000 0.934 90 E HN 0.444 nan 8.360 nan 0.000 0.459 91 V N 1.535 121.460 119.914 0.019 0.000 2.953 91 V HA 0.172 4.292 4.120 0.000 0.000 0.304 91 V C 0.607 176.707 176.094 0.010 0.000 1.073 91 V CA -0.978 61.339 62.300 0.027 0.000 1.064 91 V CB 1.547 33.399 31.823 0.048 0.000 1.047 91 V HN 0.659 nan 8.190 nan 0.000 0.478 92 S N 3.029 118.734 115.700 0.010 0.000 2.549 92 S HA 0.176 4.646 4.470 0.000 0.000 0.286 92 S C -1.165 173.438 174.600 0.004 0.000 1.314 92 S CA -0.579 57.621 58.200 0.001 0.000 1.062 92 S CB 0.731 63.933 63.200 0.003 0.000 0.865 92 S HN 0.705 nan 8.310 nan 0.000 0.498 93 P HA -0.169 nan 4.420 nan 0.000 0.217 93 P C 1.347 178.650 177.300 0.005 0.000 1.162 93 P CA 1.667 64.770 63.100 0.004 0.000 0.901 93 P CB 0.049 31.750 31.700 0.001 0.000 0.793 94 R N -0.973 119.528 120.500 0.002 0.000 2.073 94 R HA -0.115 4.225 4.340 0.000 0.000 0.234 94 R C 2.541 178.835 176.300 -0.009 0.000 1.134 94 R CA 1.482 57.580 56.100 -0.003 0.000 0.952 94 R CB -0.553 29.744 30.300 -0.005 0.000 0.850 94 R HN 0.082 nan 8.270 nan 0.000 0.433 95 R N 1.182 121.678 120.500 -0.007 0.000 2.105 95 R HA -0.192 4.148 4.340 0.000 0.000 0.239 95 R C 2.085 178.377 176.300 -0.014 0.000 1.135 95 R CA 1.734 57.824 56.100 -0.017 0.000 0.967 95 R CB -0.039 30.260 30.300 -0.001 0.000 0.861 95 R HN 0.313 nan 8.270 nan 0.000 0.442 96 Q N 0.137 119.947 119.800 0.016 0.000 1.948 96 Q HA -0.302 4.038 4.340 0.000 0.000 0.205 96 Q C 2.241 178.260 176.000 0.032 0.000 0.992 96 Q CA 2.165 57.995 55.803 0.045 0.000 0.849 96 Q CB -0.322 28.443 28.738 0.044 0.000 0.918 96 Q HN 0.499 nan 8.270 nan 0.000 0.421 97 Q N 0.399 120.209 119.800 0.016 0.000 2.047 97 Q HA -0.246 4.094 4.340 0.000 0.000 0.211 97 Q C 2.209 178.197 176.000 -0.020 0.000 1.005 97 Q CA 2.260 58.068 55.803 0.009 0.000 0.866 97 Q CB -0.077 28.667 28.738 0.010 0.000 0.938 97 Q HN 0.268 nan 8.270 nan 0.000 0.414 98 S N 0.542 116.213 115.700 -0.049 0.000 2.365 98 S HA -0.194 4.276 4.470 0.000 0.000 0.225 98 S C 1.898 176.387 174.600 -0.185 0.000 1.039 98 S CA 1.522 59.661 58.200 -0.101 0.000 1.033 98 S CB -0.334 62.807 63.200 -0.099 0.000 0.887 98 S HN 0.348 nan 8.310 nan 0.000 0.447 99 L N 0.796 121.881 121.223 -0.230 0.000 2.044 99 L HA -0.045 4.295 4.340 0.000 0.000 0.205 99 L C 2.803 179.505 176.870 -0.281 0.000 1.075 99 L CA 0.953 55.472 54.840 -0.535 0.000 0.747 99 L CB -0.772 40.876 42.059 -0.686 0.000 0.903 99 L HN 0.322 nan 8.230 nan 0.000 0.435 100 A N 0.620 123.489 122.820 0.082 0.000 1.849 100 A HA -0.252 4.068 4.320 0.000 0.000 0.217 100 A C 2.219 179.879 177.584 0.127 0.000 1.202 100 A CA 1.902 54.084 52.037 0.241 0.000 0.629 100 A CB -1.086 17.995 19.000 0.135 0.000 0.834 100 A HN 0.341 nan 8.150 nan 0.000 0.447 101 L N -0.986 120.255 121.223 0.030 0.000 2.051 101 L HA -0.282 4.058 4.340 0.000 0.000 0.214 101 L C 2.816 179.613 176.870 -0.122 0.000 1.076 101 L CA 2.090 56.929 54.840 -0.002 0.000 0.758 101 L CB -0.550 41.498 42.059 -0.019 0.000 0.890 101 L HN 0.563 nan 8.230 nan 0.000 0.433 102 R N -0.373 120.022 120.500 -0.176 0.000 2.096 102 R HA -0.215 4.125 4.340 0.000 0.000 0.229 102 R C 2.336 178.557 176.300 -0.133 0.000 1.134 102 R CA 2.034 57.984 56.100 -0.250 0.000 0.917 102 R CB -0.443 29.610 30.300 -0.412 0.000 0.832 102 R HN 0.285 nan 8.270 nan 0.000 0.430 103 W N 0.858 122.128 121.300 -0.050 0.000 2.304 103 W HA -0.247 4.413 4.660 0.000 0.000 0.315 103 W C 2.118 178.627 176.519 -0.017 0.000 1.233 103 W CA 0.620 57.947 57.345 -0.030 0.000 1.261 103 W CB -0.992 28.457 29.460 -0.018 0.000 1.150 103 W HN 0.258 nan 8.180 nan 0.000 0.494 104 L N 0.034 121.401 121.223 0.240 0.000 2.011 104 L HA -0.288 4.052 4.340 0.000 0.000 0.225 104 L C 2.337 179.304 176.870 0.162 0.000 1.084 104 L CA 1.994 56.957 54.840 0.204 0.000 0.791 104 L CB -1.854 40.379 42.059 0.290 0.000 0.898 104 L HN -0.127 nan 8.230 nan 0.000 0.440 105 V N -0.569 119.352 119.914 0.011 0.000 2.287 105 V HA -0.334 3.786 4.120 0.000 0.000 0.248 105 V C 2.525 178.639 176.094 0.033 0.000 1.053 105 V CA 1.828 64.100 62.300 -0.048 0.000 1.027 105 V CB -0.761 30.922 31.823 -0.232 0.000 0.646 105 V HN 0.538 nan 8.190 nan 0.000 0.447 106 Q N -0.067 119.761 119.800 0.047 0.000 2.234 106 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 106 Q C 2.347 178.403 176.000 0.092 0.000 0.980 106 Q CA 1.590 57.438 55.803 0.074 0.000 0.869 106 Q CB -0.427 28.383 28.738 0.121 0.000 0.912 106 Q HN 0.716 nan 8.270 nan 0.000 0.436 107 A N 1.139 124.025 122.820 0.110 0.000 1.898 107 A HA -0.051 4.269 4.320 0.000 0.000 0.216 107 A C 2.345 179.982 177.584 0.089 0.000 1.181 107 A CA 1.299 53.392 52.037 0.094 0.000 0.620 107 A CB -0.758 18.300 19.000 0.098 0.000 0.819 107 A HN 0.388 nan 8.150 nan 0.000 0.442 108 A N 0.418 123.302 122.820 0.106 0.000 1.986 108 A HA -0.228 4.092 4.320 0.000 0.000 0.220 108 A C 1.857 179.491 177.584 0.083 0.000 1.171 108 A CA 1.899 54.002 52.037 0.110 0.000 0.640 108 A CB -0.590 18.491 19.000 0.135 0.000 0.811 108 A HN 0.572 nan 8.150 nan 0.000 0.451 109 N N -0.459 118.281 118.700 0.066 0.000 2.333 109 N HA -0.080 4.660 4.740 0.000 0.000 0.178 109 N C 1.849 177.387 175.510 0.047 0.000 1.018 109 N CA 1.233 54.314 53.050 0.051 0.000 0.882 109 N CB -0.338 38.172 38.487 0.040 0.000 0.984 109 N HN 0.697 nan 8.380 nan 0.000 0.434 110 Q N 0.480 120.310 119.800 0.049 0.000 2.083 110 Q HA 0.050 4.390 4.340 0.000 0.000 0.198 110 Q C 0.577 176.598 176.000 0.035 0.000 0.969 110 Q CA 0.570 56.396 55.803 0.039 0.000 0.838 110 Q CB 0.105 28.866 28.738 0.038 0.000 0.900 110 Q HN 0.252 nan 8.270 nan 0.000 0.436 111 R N 1.271 121.796 120.500 0.043 0.000 2.802 111 R HA -0.073 4.267 4.340 0.000 0.000 0.264 111 R C -1.720 174.601 176.300 0.035 0.000 0.996 111 R CA -0.535 55.588 56.100 0.038 0.000 1.123 111 R CB -0.118 30.217 30.300 0.058 0.000 0.996 111 R HN 0.077 nan 8.270 nan 0.000 0.444 112 P HA 0.033 nan 4.420 nan 0.000 0.249 112 P C -0.784 176.539 177.300 0.038 0.000 1.229 112 P CA 0.454 63.568 63.100 0.024 0.000 0.788 112 P CB 0.306 32.011 31.700 0.009 0.000 1.072 113 E N 0.716 120.951 120.200 0.058 0.000 2.376 113 E HA 0.028 4.378 4.350 0.000 0.000 0.266 113 E C 1.087 177.729 176.600 0.070 0.000 1.009 113 E CA 0.160 56.611 56.400 0.085 0.000 0.902 113 E CB 0.932 30.714 29.700 0.137 0.000 0.972 113 E HN 0.245 nan 8.360 nan 0.000 0.439 114 R N 1.655 122.193 120.500 0.063 0.000 2.062 114 R HA 0.006 4.346 4.340 0.000 0.000 0.229 114 R C 0.531 176.862 176.300 0.053 0.000 1.128 114 R CA 0.667 56.797 56.100 0.051 0.000 0.960 114 R CB 0.122 30.448 30.300 0.043 0.000 0.855 114 R HN 0.201 nan 8.270 nan 0.000 0.432 115 R N 0.418 120.953 120.500 0.058 0.000 2.368 115 R HA 0.290 4.630 4.340 0.000 0.000 0.302 115 R C 0.670 177.011 176.300 0.068 0.000 1.002 115 R CA -0.091 56.042 56.100 0.056 0.000 0.929 115 R CB 1.358 31.686 30.300 0.047 0.000 1.073 115 R HN 0.124 nan 8.270 nan 0.000 0.464 116 A N 2.877 125.739 122.820 0.070 0.000 1.851 116 A HA -0.205 4.115 4.320 0.000 0.000 0.216 116 A C 1.976 179.621 177.584 0.103 0.000 1.195 116 A CA 2.183 54.272 52.037 0.086 0.000 0.622 116 A CB -0.685 18.366 19.000 0.085 0.000 0.831 116 A HN 0.774 nan 8.150 nan 0.000 0.444 117 A N -0.268 122.610 122.820 0.097 0.000 2.024 117 A HA -0.024 4.296 4.320 0.000 0.000 0.220 117 A C 2.337 179.964 177.584 0.072 0.000 1.164 117 A CA 2.223 54.321 52.037 0.103 0.000 0.643 117 A CB -1.227 17.823 19.000 0.084 0.000 0.806 117 A HN 1.322 nan 8.150 nan 0.000 0.451 118 V N -1.211 118.735 119.914 0.053 0.000 2.548 118 V HA -0.202 3.918 4.120 0.000 0.000 0.249 118 V C 2.166 178.301 176.094 0.067 0.000 1.055 118 V CA 1.919 64.228 62.300 0.015 0.000 1.065 118 V CB -0.805 31.034 31.823 0.027 0.000 0.681 118 V HN 0.591 nan 8.190 nan 0.000 0.462 119 R N 0.523 121.092 120.500 0.115 0.000 2.066 119 R HA 0.090 4.430 4.340 0.000 0.000 0.232 119 R C 2.366 178.758 176.300 0.155 0.000 1.131 119 R CA 2.048 58.236 56.100 0.147 0.000 0.955 119 R CB -0.567 29.807 30.300 0.124 0.000 0.851 119 R HN 0.486 nan 8.270 nan 0.000 0.432 120 I N 0.959 121.625 120.570 0.159 0.000 2.756 120 I HA -0.165 4.005 4.170 0.000 0.000 0.262 120 I C 2.462 178.659 176.117 0.134 0.000 1.225 120 I CA 0.680 62.095 61.300 0.191 0.000 1.472 120 I CB -0.407 37.758 38.000 0.274 0.000 1.094 120 I HN 0.195 nan 8.210 nan 0.000 0.454 121 A N 0.544 123.413 122.820 0.081 0.000 1.840 121 A HA -0.201 4.119 4.320 0.000 0.000 0.214 121 A C 2.070 179.671 177.584 0.028 0.000 1.198 121 A CA 1.344 53.389 52.037 0.012 0.000 0.608 121 A CB -1.015 17.935 19.000 -0.082 0.000 0.839 121 A HN 0.384 nan 8.150 nan 0.000 0.443 122 H N -1.568 117.534 119.070 0.052 0.000 2.489 122 H HA -0.077 4.479 4.556 0.000 0.000 0.293 122 H C 2.095 177.447 175.328 0.039 0.000 1.066 122 H CA 1.293 57.365 56.048 0.040 0.000 1.305 122 H CB 0.292 30.076 29.762 0.037 0.000 1.386 122 H HN 0.569 nan 8.280 nan 0.000 0.551 123 E N 0.630 120.932 120.200 0.169 0.000 2.042 123 E HA -0.027 4.323 4.350 0.000 0.000 0.189 123 E C 1.878 178.524 176.600 0.076 0.000 0.974 123 E CA 0.394 56.864 56.400 0.118 0.000 0.806 123 E CB -0.120 29.659 29.700 0.132 0.000 0.769 123 E HN 0.358 nan 8.360 nan 0.000 0.451 124 L N 0.052 121.315 121.223 0.066 0.000 2.353 124 L HA -0.117 4.223 4.340 0.000 0.000 0.220 124 L C 2.182 179.060 176.870 0.013 0.000 1.133 124 L CA 0.708 55.556 54.840 0.012 0.000 0.798 124 L CB -0.180 41.892 42.059 0.023 0.000 0.922 124 L HN 0.282 nan 8.230 nan 0.000 0.445 125 M N -1.005 118.619 119.600 0.041 0.000 2.191 125 M HA -0.117 4.363 4.480 0.000 0.000 0.262 125 M C 1.524 177.843 176.300 0.031 0.000 1.083 125 M CA 1.374 56.697 55.300 0.039 0.000 1.154 125 M CB -0.262 32.375 32.600 0.062 0.000 1.344 125 M HN 0.006 nan 8.290 nan 0.000 0.431 126 D N 0.905 121.332 120.400 0.044 0.000 2.354 126 D HA -0.082 4.558 4.640 0.000 0.000 0.216 126 D C 1.726 178.031 176.300 0.007 0.000 0.970 126 D CA 1.123 55.139 54.000 0.027 0.000 0.905 126 D CB -0.177 40.641 40.800 0.031 0.000 0.903 126 D HN 0.354 nan 8.370 nan 0.000 0.508 127 A N 0.717 123.537 122.820 0.001 0.000 1.855 127 A HA 0.172 4.492 4.320 0.000 0.000 0.213 127 A C 2.236 179.804 177.584 -0.027 0.000 1.195 127 A CA 1.403 53.428 52.037 -0.020 0.000 0.610 127 A CB -0.663 18.314 19.000 -0.039 0.000 0.837 127 A HN 0.211 nan 8.150 nan 0.000 0.444 128 A N -0.254 122.551 122.820 -0.025 0.000 2.119 128 A HA -0.071 4.249 4.320 0.000 0.000 0.217 128 A C 1.924 179.501 177.584 -0.012 0.000 1.153 128 A CA 1.568 53.592 52.037 -0.022 0.000 0.692 128 A CB -0.431 18.559 19.000 -0.017 0.000 0.799 128 A HN 0.722 nan 8.150 nan 0.000 0.458 129 E N -1.024 119.172 120.200 -0.006 0.000 2.006 129 E HA 0.090 4.440 4.350 0.000 0.000 0.192 129 E C 1.429 178.024 176.600 -0.010 0.000 0.993 129 E CA 1.631 58.029 56.400 -0.003 0.000 0.808 129 E CB -0.189 29.512 29.700 0.003 0.000 0.764 129 E HN 0.504 nan 8.360 nan 0.000 0.449 130 G N 0.599 109.391 108.800 -0.014 0.000 3.511 130 G HA2 -0.119 3.841 3.960 0.000 0.000 0.218 130 G HA3 -0.119 3.841 3.960 0.000 0.000 0.218 130 G C -0.024 174.861 174.900 -0.024 0.000 1.001 130 G CA 0.003 45.091 45.100 -0.020 0.000 0.877 130 G HN 0.267 nan 8.290 nan 0.000 0.450 131 K N 0.531 120.919 120.400 -0.020 0.000 2.270 131 K HA 0.658 4.978 4.320 0.000 0.000 0.255 131 K C -0.349 176.240 176.600 -0.019 0.000 0.936 131 K CA -0.012 56.260 56.287 -0.024 0.000 0.809 131 K CB 1.774 34.261 32.500 -0.022 0.000 1.131 131 K HN 0.706 nan 8.250 nan 0.000 0.427 132 G N 1.006 109.790 108.800 -0.026 0.000 2.519 132 G HA2 0.316 4.276 3.960 0.000 0.000 0.292 132 G HA3 0.316 4.276 3.960 0.000 0.000 0.292 132 G C 0.332 175.216 174.900 -0.027 0.000 1.507 132 G CA -0.362 44.728 45.100 -0.016 0.000 0.806 132 G HN 0.628 nan 8.290 nan 0.000 0.523 133 G N -0.021 108.770 108.800 -0.015 0.000 2.475 133 G HA2 0.132 4.092 3.960 0.000 0.000 0.220 133 G HA3 0.132 4.092 3.960 0.000 0.000 0.220 133 G C 1.755 176.632 174.900 -0.038 0.000 1.125 133 G CA 2.054 47.142 45.100 -0.021 0.000 0.755 133 G HN 1.442 nan 8.290 nan 0.000 0.565 134 A N -0.099 122.710 122.820 -0.020 0.000 1.975 134 A HA 0.291 4.611 4.320 0.000 0.000 0.215 134 A C 2.477 179.993 177.584 -0.113 0.000 1.170 134 A CA 1.259 53.278 52.037 -0.030 0.000 0.656 134 A CB -0.151 18.886 19.000 0.062 0.000 0.821 134 A HN 0.242 nan 8.150 nan 0.000 0.449 135 V N 0.212 120.076 119.914 -0.084 0.000 2.515 135 V HA -0.205 3.915 4.120 0.000 0.000 0.250 135 V C 2.228 178.229 176.094 -0.155 0.000 1.058 135 V CA 2.114 64.350 62.300 -0.107 0.000 1.064 135 V CB -0.695 31.089 31.823 -0.066 0.000 0.675 135 V HN 0.487 nan 8.190 nan 0.000 0.461 136 K N 0.181 120.495 120.400 -0.143 0.000 2.217 136 K HA -0.033 4.287 4.320 0.000 0.000 0.202 136 K C 1.970 178.441 176.600 -0.215 0.000 1.051 136 K CA 0.710 56.910 56.287 -0.144 0.000 0.952 136 K CB -0.060 32.381 32.500 -0.098 0.000 0.736 136 K HN 0.439 nan 8.250 nan 0.000 0.453 137 K N 0.566 120.775 120.400 -0.318 0.000 2.486 137 K HA -0.062 4.258 4.320 0.000 0.000 0.194 137 K C 1.818 177.970 176.600 -0.746 0.000 1.033 137 K CA 0.534 56.518 56.287 -0.504 0.000 1.004 137 K CB 0.263 32.379 32.500 -0.641 0.000 0.798 137 K HN -0.024 nan 8.250 nan 0.000 0.495 138 K N 1.679 121.737 120.400 -0.569 0.000 2.287 138 K HA -0.002 4.318 4.320 0.000 0.000 0.199 138 K C 1.272 177.723 176.600 -0.249 0.000 1.061 138 K CA 0.781 56.778 56.287 -0.482 0.000 0.976 138 K CB 0.386 32.676 32.500 -0.350 0.000 0.898 138 K HN 0.030 nan 8.250 nan 0.000 0.492 139 E N 1.075 121.162 120.200 -0.189 0.000 2.160 139 E HA -0.195 4.155 4.350 0.000 0.000 0.195 139 E C 1.387 177.919 176.600 -0.114 0.000 0.991 139 E CA 1.329 57.656 56.400 -0.121 0.000 0.810 139 E CB 0.017 29.658 29.700 -0.098 0.000 0.742 139 E HN 0.304 nan 8.360 nan 0.000 0.466 140 D N 0.040 120.350 120.400 -0.150 0.000 2.103 140 D HA -0.101 4.539 4.640 0.000 0.000 0.199 140 D C 1.881 178.125 176.300 -0.093 0.000 0.978 140 D CA 0.642 54.571 54.000 -0.118 0.000 0.829 140 D CB 0.165 40.881 40.800 -0.140 0.000 0.981 140 D HN -0.046 nan 8.370 nan 0.000 0.464 141 V N 1.044 120.881 119.914 -0.128 0.000 2.667 141 V HA -0.089 4.031 4.120 0.000 0.000 0.252 141 V C 2.124 178.203 176.094 -0.024 0.000 1.065 141 V CA 1.177 63.445 62.300 -0.053 0.000 1.083 141 V CB -0.351 31.452 31.823 -0.033 0.000 0.692 141 V HN 0.231 nan 8.190 nan 0.000 0.468 142 E N -0.072 120.099 120.200 -0.050 0.000 2.274 142 E HA -0.134 4.216 4.350 0.000 0.000 0.194 142 E C 2.335 178.922 176.600 -0.022 0.000 0.996 142 E CA 0.507 56.891 56.400 -0.027 0.000 0.840 142 E CB -0.030 29.648 29.700 -0.038 0.000 0.772 142 E HN 0.557 nan 8.360 nan 0.000 0.491 143 R N 0.331 120.813 120.500 -0.029 0.000 2.064 143 R HA -0.023 4.317 4.340 0.000 0.000 0.228 143 R C 2.415 178.711 176.300 -0.007 0.000 1.144 143 R CA 1.098 57.185 56.100 -0.022 0.000 0.932 143 R CB -0.159 30.125 30.300 -0.027 0.000 0.833 143 R HN 0.119 nan 8.270 nan 0.000 0.429 144 M N 0.515 120.116 119.600 0.002 0.000 2.192 144 M HA -0.207 4.273 4.480 0.000 0.000 0.259 144 M C 2.337 178.654 176.300 0.028 0.000 1.071 144 M CA 1.629 56.941 55.300 0.021 0.000 1.082 144 M CB -1.135 31.485 32.600 0.033 0.000 1.373 144 M HN 0.246 nan 8.290 nan 0.000 0.408 145 A N 0.381 123.215 122.820 0.022 0.000 1.837 145 A HA -0.189 4.131 4.320 0.000 0.000 0.216 145 A C 2.096 179.685 177.584 0.008 0.000 1.210 145 A CA 1.822 53.873 52.037 0.023 0.000 0.632 145 A CB -0.707 18.303 19.000 0.017 0.000 0.843 145 A HN 0.433 nan 8.150 nan 0.000 0.448 146 E N -0.323 119.873 120.200 -0.006 0.000 2.204 146 E HA -0.043 4.307 4.350 0.000 0.000 0.194 146 E C 2.311 178.894 176.600 -0.029 0.000 0.989 146 E CA 1.054 57.442 56.400 -0.020 0.000 0.824 146 E CB -0.612 29.075 29.700 -0.022 0.000 0.756 146 E HN 0.566 nan 8.360 nan 0.000 0.477 147 A N 1.975 124.784 122.820 -0.019 0.000 1.883 147 A HA -0.198 4.122 4.320 0.000 0.000 0.217 147 A C 1.636 179.197 177.584 -0.038 0.000 1.186 147 A CA 1.650 53.673 52.037 -0.023 0.000 0.624 147 A CB -0.560 18.437 19.000 -0.005 0.000 0.822 147 A HN 0.174 nan 8.150 nan 0.000 0.444 148 N N -0.631 118.063 118.700 -0.010 0.000 2.421 148 N HA 0.038 4.778 4.740 0.000 0.000 0.201 148 N C 1.120 176.573 175.510 -0.095 0.000 1.198 148 N CA 0.296 53.343 53.050 -0.005 0.000 0.838 148 N CB -0.381 38.184 38.487 0.130 0.000 1.011 148 N HN 0.584 nan 8.380 nan 0.000 0.463 149 R N 0.817 121.253 120.500 -0.106 0.000 2.316 149 R HA -0.114 4.226 4.340 0.000 0.000 0.232 149 R C 1.590 177.758 176.300 -0.220 0.000 1.137 149 R CA 0.942 56.971 56.100 -0.118 0.000 1.012 149 R CB -0.075 30.172 30.300 -0.088 0.000 0.859 149 R HN 0.260 nan 8.270 nan 0.000 0.474 150 A N 0.400 122.995 122.820 -0.375 0.000 1.851 150 A HA -0.200 4.120 4.320 0.000 0.000 0.216 150 A C 1.406 178.579 177.584 -0.686 0.000 1.195 150 A CA 1.357 53.044 52.037 -0.584 0.000 0.622 150 A CB -0.827 17.600 19.000 -0.954 0.000 0.831 150 A HN 0.568 nan 8.150 nan 0.000 0.444 151 Y N -0.031 120.027 120.300 -0.404 0.000 2.477 151 Y HA 0.306 4.856 4.550 0.000 0.000 0.303 151 Y C 2.241 177.795 175.900 -0.577 0.000 1.202 151 Y CA -0.053 57.630 58.100 -0.695 0.000 1.282 151 Y CB -0.472 37.722 38.460 -0.444 0.000 1.071 151 Y HN 0.343 nan 8.280 nan 0.000 0.510 152 A N 0.279 122.918 122.820 -0.302 0.000 2.186 152 A HA -0.209 4.111 4.320 0.000 0.000 0.219 152 A C 1.532 179.048 177.584 -0.112 0.000 1.159 152 A CA 1.161 53.121 52.037 -0.127 0.000 0.680 152 A CB -1.148 17.801 19.000 -0.085 0.000 0.787 152 A HN 0.738 nan 8.150 nan 0.000 0.467 153 H N -3.590 115.400 119.070 -0.133 0.000 2.749 153 H HA 0.195 4.751 4.556 0.000 0.000 0.306 153 H C -0.498 174.638 175.328 -0.320 0.000 1.091 153 H CA 0.162 56.070 56.048 -0.233 0.000 1.180 153 H CB -0.690 28.878 29.762 -0.323 0.000 1.349 153 H HN 0.660 nan 8.280 nan 0.000 0.570 154 Y N 0.955 121.377 120.300 0.204 0.000 2.685 154 Y HA 0.234 4.784 4.550 0.000 0.000 0.257 154 Y C 1.113 177.185 175.900 0.287 0.000 1.053 154 Y CA -0.870 57.386 58.100 0.260 0.000 1.106 154 Y CB 0.530 39.152 38.460 0.270 0.000 1.193 154 Y HN 0.126 nan 8.280 nan 0.000 0.602 155 R N 0.513 121.200 120.500 0.312 0.000 2.170 155 R HA -0.190 4.150 4.340 0.000 0.000 0.242 155 R C 0.644 177.032 176.300 0.146 0.000 1.145 155 R CA 1.287 57.498 56.100 0.186 0.000 0.984 155 R CB -0.447 29.889 30.300 0.060 0.000 0.869 155 R HN 0.580 nan 8.270 nan 0.000 0.455 156 W N 0.000 121.376 121.300 0.126 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.400 57.345 0.092 0.000 1.226 156 W CB 0.000 29.508 29.460 0.080 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535