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 3pyu_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 -0.516 119.987 120.500 0.004 0.000 2.189 3 R HA 0.136 4.476 4.340 0.000 0.000 0.203 3 R C 2.075 178.381 176.300 0.009 0.000 1.012 3 R CA 0.621 56.725 56.100 0.006 0.000 1.015 3 R CB 0.004 30.305 30.300 0.001 0.000 0.938 3 R HN 0.647 nan 8.270 nan 0.000 0.472 4 R N 0.323 120.827 120.500 0.008 0.000 2.088 4 R HA 0.047 4.387 4.340 0.000 0.000 0.195 4 R C 0.504 176.811 176.300 0.012 0.000 1.137 4 R CA 0.687 56.792 56.100 0.009 0.000 1.057 4 R CB -0.227 30.076 30.300 0.006 0.000 0.748 4 R HN -0.129 nan 8.270 nan 0.000 0.511 5 R N 0.872 121.378 120.500 0.010 0.000 2.583 5 R HA 0.135 4.475 4.340 0.000 0.000 0.268 5 R C 1.130 177.438 176.300 0.013 0.000 1.101 5 R CA 0.052 56.159 56.100 0.011 0.000 1.180 5 R CB 0.177 30.482 30.300 0.009 0.000 1.128 5 R HN 0.208 nan 8.270 nan 0.000 0.568 6 R N 1.335 121.844 120.500 0.014 0.000 2.293 6 R HA -0.040 4.300 4.340 0.000 0.000 0.219 6 R C -0.357 175.950 176.300 0.013 0.000 1.091 6 R CA 1.041 57.151 56.100 0.016 0.000 1.004 6 R CB -0.248 30.061 30.300 0.015 0.000 0.865 6 R HN 0.748 nan 8.270 nan 0.000 0.469 7 A N 1.674 124.500 122.820 0.010 0.000 2.136 7 A HA -0.216 4.104 4.320 0.000 0.000 0.274 7 A C -0.267 177.320 177.584 0.006 0.000 1.388 7 A CA 1.025 53.066 52.037 0.007 0.000 0.741 7 A CB -1.341 17.662 19.000 0.006 0.000 1.173 7 A HN 0.642 nan 8.150 nan 0.000 0.329 8 E N -0.170 120.033 120.200 0.006 0.000 2.416 8 E HA 0.364 4.714 4.350 0.000 0.000 0.254 8 E C 0.991 177.593 176.600 0.003 0.000 1.241 8 E CA -0.220 56.183 56.400 0.005 0.000 0.969 8 E CB 0.440 30.143 29.700 0.006 0.000 0.999 8 E HN 0.595 nan 8.360 nan 0.000 0.481 9 V N 0.626 120.542 119.914 0.003 0.000 3.376 9 V HA 0.048 4.168 4.120 0.000 0.000 0.303 9 V C 0.564 176.659 176.094 0.002 0.000 1.100 9 V CA -0.182 62.118 62.300 0.001 0.000 1.126 9 V CB 0.408 32.232 31.823 0.002 0.000 1.085 9 V HN 0.565 nan 8.190 nan 0.000 0.480 10 R N 1.386 121.885 120.500 -0.000 0.000 2.235 10 R HA 0.239 4.579 4.340 0.000 0.000 0.338 10 R C -0.013 176.290 176.300 0.005 0.000 1.087 10 R CA -0.429 55.672 56.100 0.001 0.000 0.948 10 R CB 0.234 30.533 30.300 -0.002 0.000 1.099 10 R HN 0.698 nan 8.270 nan 0.000 0.483 11 Q N 5.903 125.708 119.800 0.008 0.000 2.815 11 Q HA 0.077 4.417 4.340 0.000 0.000 0.235 11 Q C -0.163 175.846 176.000 0.015 0.000 1.354 11 Q CA -0.129 55.681 55.803 0.012 0.000 0.953 11 Q CB -0.158 28.587 28.738 0.012 0.000 1.613 11 Q HN 0.636 nan 8.270 nan 0.000 0.572 12 L N -0.506 120.727 121.223 0.016 0.000 2.483 12 L HA 0.158 4.498 4.340 0.000 0.000 0.277 12 L C 0.232 177.118 176.870 0.026 0.000 1.248 12 L CA -0.487 54.364 54.840 0.019 0.000 0.825 12 L CB 0.513 42.584 42.059 0.020 0.000 1.096 12 L HN 0.489 nan 8.230 nan 0.000 0.512 13 Q N 1.792 121.610 119.800 0.029 0.000 2.314 13 Q HA 0.339 4.679 4.340 0.000 0.000 0.258 13 Q C -2.211 173.817 176.000 0.046 0.000 0.954 13 Q CA -1.604 54.220 55.803 0.035 0.000 0.890 13 Q CB 1.095 29.854 28.738 0.035 0.000 1.210 13 Q HN 0.545 nan 8.270 nan 0.000 0.410 14 P HA -0.091 nan 4.420 nan 0.000 0.276 14 P C -0.967 176.382 177.300 0.083 0.000 1.264 14 P CA -0.107 63.031 63.100 0.063 0.000 0.815 14 P CB 0.373 32.109 31.700 0.059 0.000 1.121 15 D N -0.522 119.944 120.400 0.109 0.000 2.345 15 D HA 0.059 4.699 4.640 0.000 0.000 0.247 15 D C 0.362 176.749 176.300 0.146 0.000 1.108 15 D CA 0.084 54.179 54.000 0.159 0.000 0.894 15 D CB 0.152 41.087 40.800 0.224 0.000 1.203 15 D HN 0.161 nan 8.370 nan 0.000 0.430 16 L N 3.325 124.647 121.223 0.166 0.000 2.715 16 L HA 0.118 4.458 4.340 0.000 0.000 0.238 16 L C 0.677 177.590 176.870 0.071 0.000 1.212 16 L CA -0.183 54.718 54.840 0.102 0.000 1.017 16 L CB 0.016 42.125 42.059 0.083 0.000 1.269 16 L HN 0.315 nan 8.230 nan 0.000 0.452 17 V N -2.924 117.057 119.914 0.111 0.000 3.163 17 V HA -0.043 4.077 4.120 0.000 0.000 0.217 17 V C 0.858 176.843 176.094 -0.181 0.000 1.540 17 V CA 0.164 62.438 62.300 -0.044 0.000 1.205 17 V CB 0.299 32.146 31.823 0.040 0.000 1.110 17 V HN 0.189 nan 8.190 nan 0.000 0.482 18 Y N 0.858 121.206 120.300 0.080 0.000 2.483 18 Y HA 0.548 5.098 4.550 0.000 0.000 0.258 18 Y C 1.818 177.743 175.900 0.040 0.000 1.083 18 Y CA 0.667 58.796 58.100 0.049 0.000 1.283 18 Y CB 0.809 39.293 38.460 0.040 0.000 1.178 18 Y HN 0.310 nan 8.280 nan 0.000 0.515 19 G N 1.305 110.214 108.800 0.182 0.000 2.256 19 G HA2 -0.237 3.723 3.960 0.000 0.000 0.272 19 G HA3 -0.237 3.723 3.960 0.000 0.000 0.272 19 G C -0.704 174.263 174.900 0.112 0.000 1.076 19 G CA 0.426 45.595 45.100 0.116 0.000 0.882 19 G HN 0.321 nan 8.290 nan 0.000 0.497 20 D N -0.818 119.656 120.400 0.123 0.000 2.896 20 D HA 0.443 5.083 4.640 0.000 0.000 0.241 20 D C 1.689 178.032 176.300 0.073 0.000 1.188 20 D CA 0.068 54.121 54.000 0.088 0.000 0.879 20 D CB 2.019 42.867 40.800 0.080 0.000 1.553 20 D HN 0.495 nan 8.370 nan 0.000 0.515 21 V N 2.793 122.743 119.914 0.061 0.000 2.287 21 V HA -0.192 3.928 4.120 0.000 0.000 0.248 21 V C 2.400 178.528 176.094 0.057 0.000 1.053 21 V CA 1.327 63.660 62.300 0.054 0.000 1.027 21 V CB -1.009 30.841 31.823 0.045 0.000 0.646 21 V HN 0.564 nan 8.190 nan 0.000 0.447 22 L N 0.652 121.917 121.223 0.070 0.000 2.043 22 L HA -0.137 4.203 4.340 0.000 0.000 0.212 22 L C 2.473 179.408 176.870 0.108 0.000 1.075 22 L CA 2.304 57.210 54.840 0.110 0.000 0.752 22 L CB -0.813 41.336 42.059 0.150 0.000 0.891 22 L HN 0.228 nan 8.230 nan 0.000 0.432 23 V N -0.234 119.680 119.914 0.001 0.000 2.287 23 V HA -0.338 3.782 4.120 0.000 0.000 0.248 23 V C 2.661 178.673 176.094 -0.138 0.000 1.053 23 V CA 2.266 64.438 62.300 -0.213 0.000 1.027 23 V CB -1.637 30.085 31.823 -0.168 0.000 0.646 23 V HN 0.756 nan 8.190 nan 0.000 0.447 24 T N -0.487 114.064 114.554 -0.005 0.000 2.720 24 T HA -0.207 4.143 4.350 0.000 0.000 0.268 24 T C 1.993 176.700 174.700 0.012 0.000 1.037 24 T CA 1.551 63.665 62.100 0.024 0.000 1.144 24 T CB -0.688 68.212 68.868 0.053 0.000 0.864 24 T HN 0.516 nan 8.240 nan 0.000 0.444 25 A N 1.326 124.165 122.820 0.032 0.000 1.903 25 A HA -0.060 4.260 4.320 0.000 0.000 0.219 25 A C 2.090 179.687 177.584 0.022 0.000 1.191 25 A CA 1.865 53.922 52.037 0.032 0.000 0.638 25 A CB -1.357 17.677 19.000 0.058 0.000 0.823 25 A HN 0.531 nan 8.150 nan 0.000 0.451 26 F N 0.772 120.666 119.950 -0.094 0.000 2.126 26 F HA -0.202 4.325 4.527 0.000 0.000 0.299 26 F C 2.048 177.730 175.800 -0.197 0.000 1.096 26 F CA 1.558 59.483 58.000 -0.126 0.000 1.255 26 F CB -0.054 38.894 39.000 -0.087 0.000 0.997 26 F HN 0.162 nan 8.300 nan 0.000 0.479 27 I N 0.841 121.400 120.570 -0.019 0.000 2.087 27 I HA -0.410 3.760 4.170 0.000 0.000 0.240 27 I C 2.089 178.176 176.117 -0.049 0.000 1.054 27 I CA 1.668 62.964 61.300 -0.007 0.000 1.311 27 I CB -1.758 36.264 38.000 0.037 0.000 1.024 27 I HN 0.253 nan 8.210 nan 0.000 0.402 28 N N 1.457 120.125 118.700 -0.052 0.000 2.060 28 N HA -0.206 4.534 4.740 0.000 0.000 0.195 28 N C 1.602 177.048 175.510 -0.106 0.000 1.028 28 N CA 1.373 54.388 53.050 -0.058 0.000 0.861 28 N CB -0.399 38.059 38.487 -0.048 0.000 1.029 28 N HN 0.448 nan 8.380 nan 0.000 0.428 29 K N 0.549 120.836 120.400 -0.188 0.000 2.365 29 K HA 0.052 4.372 4.320 0.000 0.000 0.199 29 K C 1.802 178.259 176.600 -0.239 0.000 1.045 29 K CA 0.331 56.477 56.287 -0.235 0.000 0.962 29 K CB 0.045 32.347 32.500 -0.329 0.000 0.759 29 K HN 0.268 nan 8.250 nan 0.000 0.469 30 I N 0.650 121.077 120.570 -0.237 0.000 2.584 30 I HA -0.002 4.168 4.170 0.000 0.000 0.255 30 I C 1.416 177.504 176.117 -0.049 0.000 1.145 30 I CA 0.207 61.430 61.300 -0.128 0.000 1.462 30 I CB -0.667 37.308 38.000 -0.041 0.000 1.102 30 I HN 0.158 nan 8.210 nan 0.000 0.433 31 M N 3.138 122.714 119.600 -0.040 0.000 2.513 31 M HA 0.018 4.498 4.480 0.000 0.000 0.341 31 M C -0.082 176.209 176.300 -0.015 0.000 1.689 31 M CA 0.502 55.797 55.300 -0.008 0.000 1.202 31 M CB -0.027 32.572 32.600 -0.002 0.000 1.996 31 M HN 0.049 nan 8.290 nan 0.000 0.458 32 R N 4.099 124.598 120.500 -0.002 0.000 2.368 32 R HA 0.257 4.597 4.340 0.000 0.000 0.302 32 R C -0.344 175.958 176.300 0.002 0.000 1.002 32 R CA -0.682 55.416 56.100 -0.004 0.000 0.929 32 R CB 0.740 31.040 30.300 0.000 0.000 1.073 32 R HN 0.761 nan 8.270 nan 0.000 0.464 33 D N 1.113 121.512 120.400 -0.002 0.000 2.945 33 D HA -0.143 4.497 4.640 0.000 0.000 0.225 33 D C 0.323 176.625 176.300 0.005 0.000 1.158 33 D CA 1.751 55.752 54.000 0.001 0.000 0.805 33 D CB -1.397 39.406 40.800 0.005 0.000 1.098 33 D HN 1.062 nan 8.370 nan 0.000 0.426 34 G N 0.358 109.160 108.800 0.004 0.000 2.374 34 G HA2 -0.328 3.632 3.960 0.000 0.000 0.289 34 G HA3 -0.328 3.632 3.960 0.000 0.000 0.289 34 G C 0.169 175.079 174.900 0.016 0.000 1.004 34 G CA 0.462 45.567 45.100 0.008 0.000 1.292 34 G HN 0.477 nan 8.290 nan 0.000 0.502 35 K N 0.353 120.767 120.400 0.022 0.000 3.271 35 K HA 0.221 4.541 4.320 0.000 0.000 0.192 35 K C 1.515 178.142 176.600 0.046 0.000 1.108 35 K CA -0.390 55.916 56.287 0.031 0.000 0.902 35 K CB 0.821 33.340 32.500 0.030 0.000 0.889 35 K HN 0.336 nan 8.250 nan 0.000 0.520 36 K N 1.036 121.465 120.400 0.048 0.000 2.228 36 K HA -0.208 4.112 4.320 0.000 0.000 0.205 36 K C 1.109 177.765 176.600 0.094 0.000 1.045 36 K CA 1.446 57.775 56.287 0.068 0.000 0.931 36 K CB 0.151 32.689 32.500 0.063 0.000 0.727 36 K HN 0.218 nan 8.250 nan 0.000 0.458 37 N N 0.749 119.494 118.700 0.075 0.000 2.216 37 N HA -0.133 4.607 4.740 0.000 0.000 0.183 37 N C 1.628 177.191 175.510 0.089 0.000 1.017 37 N CA 0.701 53.798 53.050 0.079 0.000 0.861 37 N CB -0.170 38.348 38.487 0.050 0.000 0.986 37 N HN 0.168 nan 8.380 nan 0.000 0.428 38 L N 1.098 122.366 121.223 0.076 0.000 2.072 38 L HA 0.086 4.426 4.340 0.000 0.000 0.205 38 L C 2.029 178.963 176.870 0.107 0.000 1.079 38 L CA 1.405 56.292 54.840 0.078 0.000 0.752 38 L CB -0.943 41.150 42.059 0.058 0.000 0.906 38 L HN 0.068 nan 8.230 nan 0.000 0.436 39 A N -0.404 122.484 122.820 0.113 0.000 1.872 39 A HA 0.016 4.336 4.320 0.000 0.000 0.214 39 A C 2.465 180.179 177.584 0.217 0.000 1.187 39 A CA 1.595 53.717 52.037 0.140 0.000 0.614 39 A CB -1.238 17.823 19.000 0.101 0.000 0.826 39 A HN 0.539 nan 8.150 nan 0.000 0.442 40 A N -0.215 122.749 122.820 0.239 0.000 1.903 40 A HA -0.257 4.063 4.320 0.000 0.000 0.219 40 A C 2.274 180.146 177.584 0.479 0.000 1.191 40 A CA 2.035 54.301 52.037 0.381 0.000 0.638 40 A CB -0.572 18.673 19.000 0.408 0.000 0.823 40 A HN 0.550 nan 8.150 nan 0.000 0.451 41 R N -0.471 120.216 120.500 0.312 0.000 2.070 41 R HA -0.091 4.249 4.340 0.000 0.000 0.232 41 R C 2.047 178.472 176.300 0.208 0.000 1.138 41 R CA 1.859 58.102 56.100 0.238 0.000 0.936 41 R CB -0.449 29.928 30.300 0.129 0.000 0.839 41 R HN 0.583 nan 8.270 nan 0.000 0.429 42 I N 0.445 121.127 120.570 0.186 0.000 2.399 42 I HA -0.295 3.875 4.170 0.000 0.000 0.254 42 I C 2.146 178.396 176.117 0.222 0.000 1.146 42 I CA 1.032 62.435 61.300 0.172 0.000 1.412 42 I CB -0.313 37.784 38.000 0.161 0.000 1.076 42 I HN 0.241 nan 8.210 nan 0.000 0.432 43 F N 0.934 120.925 119.950 0.069 0.000 2.219 43 F HA -0.118 4.409 4.527 0.000 0.000 0.294 43 F C 2.209 177.943 175.800 -0.110 0.000 1.086 43 F CA 1.059 59.033 58.000 -0.042 0.000 1.330 43 F CB -0.845 38.075 39.000 -0.133 0.000 1.047 43 F HN -0.043 nan 8.300 nan 0.000 0.495 44 Y N 0.857 120.985 120.300 -0.287 0.000 2.293 44 Y HA -0.195 4.355 4.550 0.000 0.000 0.291 44 Y C 2.264 178.040 175.900 -0.207 0.000 1.137 44 Y CA 1.289 59.163 58.100 -0.376 0.000 1.202 44 Y CB -0.529 37.817 38.460 -0.190 0.000 0.990 44 Y HN 0.052 nan 8.280 nan 0.000 0.537 45 D N -0.055 120.375 120.400 0.050 0.000 2.104 45 D HA -0.198 4.442 4.640 0.000 0.000 0.194 45 D C 2.188 178.482 176.300 -0.009 0.000 0.994 45 D CA 1.537 55.554 54.000 0.029 0.000 0.830 45 D CB -0.452 40.379 40.800 0.052 0.000 0.959 45 D HN 0.339 nan 8.370 nan 0.000 0.452 46 A N -0.205 122.605 122.820 -0.016 0.000 2.067 46 A HA -0.086 4.234 4.320 0.000 0.000 0.217 46 A C 2.366 179.906 177.584 -0.074 0.000 1.156 46 A CA 0.578 52.602 52.037 -0.021 0.000 0.683 46 A CB -0.724 18.305 19.000 0.048 0.000 0.808 46 A HN 0.315 nan 8.150 nan 0.000 0.455 47 C N -0.250 118.941 119.300 -0.182 0.000 2.429 47 C HA -0.066 4.394 4.460 0.000 0.000 0.277 47 C C 2.642 177.593 174.990 -0.064 0.000 1.262 47 C CA 1.254 60.160 59.018 -0.187 0.000 1.733 47 C CB -0.545 27.028 27.740 -0.278 0.000 2.010 47 C HN 0.492 nan 8.230 nan 0.000 0.483 48 K N 0.409 120.783 120.400 -0.043 0.000 2.243 48 K HA 0.138 4.458 4.320 0.000 0.000 0.201 48 K C 1.520 178.106 176.600 -0.024 0.000 1.051 48 K CA 0.715 56.989 56.287 -0.021 0.000 0.970 48 K CB -0.347 32.143 32.500 -0.016 0.000 0.755 48 K HN 0.412 nan 8.250 nan 0.000 0.465 49 I N 1.455 122.005 120.570 -0.033 0.000 3.334 49 I HA -0.139 4.031 4.170 0.000 0.000 0.282 49 I C 1.730 177.824 176.117 -0.039 0.000 1.313 49 I CA 0.597 61.871 61.300 -0.042 0.000 1.396 49 I CB -0.553 37.410 38.000 -0.062 0.000 1.054 49 I HN -0.018 nan 8.210 nan 0.000 0.495 50 I N 0.391 120.945 120.570 -0.026 0.000 2.339 50 I HA -0.158 4.012 4.170 0.000 0.000 0.245 50 I C 2.161 178.277 176.117 -0.003 0.000 1.096 50 I CA 1.107 62.401 61.300 -0.011 0.000 1.408 50 I CB -0.824 37.174 38.000 -0.004 0.000 1.092 50 I HN 0.288 nan 8.210 nan 0.000 0.423 51 Q N 0.237 120.036 119.800 -0.002 0.000 2.488 51 Q HA -0.100 4.240 4.340 0.000 0.000 0.211 51 Q C 1.652 177.652 176.000 -0.001 0.000 0.967 51 Q CA 0.528 56.333 55.803 0.003 0.000 0.926 51 Q CB 0.276 29.017 28.738 0.005 0.000 0.992 51 Q HN 0.481 nan 8.270 nan 0.000 0.506 52 E N 1.189 121.385 120.200 -0.007 0.000 2.021 52 E HA -0.059 4.291 4.350 0.000 0.000 0.191 52 E C 1.764 178.363 176.600 -0.002 0.000 0.971 52 E CA 0.671 57.067 56.400 -0.007 0.000 0.825 52 E CB -0.031 29.660 29.700 -0.014 0.000 0.788 52 E HN 0.151 nan 8.360 nan 0.000 0.460 53 K N 0.477 120.875 120.400 -0.005 0.000 2.281 53 K HA -0.049 4.271 4.320 0.000 0.000 0.203 53 K C 0.988 177.595 176.600 0.011 0.000 1.046 53 K CA 0.689 56.980 56.287 0.006 0.000 0.938 53 K CB -0.112 32.392 32.500 0.007 0.000 0.737 53 K HN 0.124 nan 8.250 nan 0.000 0.458 54 T N -1.669 112.890 114.554 0.008 0.000 3.578 54 T HA 0.342 4.692 4.350 0.000 0.000 0.343 54 T C 0.646 175.352 174.700 0.010 0.000 1.126 54 T CA -0.218 61.889 62.100 0.011 0.000 1.092 54 T CB 1.361 70.237 68.868 0.014 0.000 1.160 54 T HN 0.150 nan 8.240 nan 0.000 0.469 55 G N 2.970 111.776 108.800 0.010 0.000 2.615 55 G HA2 -0.054 3.906 3.960 0.000 0.000 0.213 55 G HA3 -0.054 3.906 3.960 0.000 0.000 0.213 55 G C 0.658 175.566 174.900 0.015 0.000 1.135 55 G CA 0.409 45.515 45.100 0.011 0.000 0.772 55 G HN 0.677 nan 8.290 nan 0.000 0.542 56 Q N 1.037 120.846 119.800 0.016 0.000 2.361 56 Q HA 0.091 4.431 4.340 0.000 0.000 0.276 56 Q C 0.538 176.553 176.000 0.026 0.000 1.022 56 Q CA 0.113 55.928 55.803 0.020 0.000 0.898 56 Q CB 0.684 29.433 28.738 0.019 0.000 1.246 56 Q HN 0.740 nan 8.270 nan 0.000 0.410 57 E N 2.814 123.034 120.200 0.034 0.000 2.344 57 E HA 0.095 4.445 4.350 0.000 0.000 0.270 57 E C -1.961 174.663 176.600 0.041 0.000 1.021 57 E CA -1.764 54.666 56.400 0.049 0.000 0.887 57 E CB 0.504 30.243 29.700 0.065 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 1.145 178.419 177.300 -0.044 0.000 1.144 58 P CA 0.494 63.594 63.100 -0.000 0.000 0.783 58 P CB 0.095 31.777 31.700 -0.030 0.000 0.771 59 L N -0.568 120.618 121.223 -0.062 0.000 2.056 59 L HA -0.074 4.266 4.340 0.000 0.000 0.207 59 L C 1.950 178.819 176.870 -0.000 0.000 1.078 59 L CA 2.127 56.894 54.840 -0.123 0.000 0.749 59 L CB -0.758 41.274 42.059 -0.045 0.000 0.901 59 L HN -0.276 nan 8.230 nan 0.000 0.433 60 K N -1.457 118.958 120.400 0.025 0.000 2.314 60 K HA 0.156 4.476 4.320 0.000 0.000 0.198 60 K C 1.730 178.349 176.600 0.033 0.000 1.045 60 K CA 0.710 57.016 56.287 0.031 0.000 0.988 60 K CB -0.001 32.514 32.500 0.025 0.000 0.783 60 K HN 0.205 nan 8.250 nan 0.000 0.484 61 V N 0.621 120.561 119.914 0.043 0.000 2.970 61 V HA -0.106 4.014 4.120 0.000 0.000 0.260 61 V C 1.671 177.799 176.094 0.057 0.000 1.100 61 V CA 1.165 63.489 62.300 0.040 0.000 1.122 61 V CB -0.472 31.376 31.823 0.042 0.000 0.721 61 V HN 0.174 nan 8.190 nan 0.000 0.483 62 F N 0.822 120.723 119.950 -0.081 0.000 2.274 62 F HA 0.118 4.645 4.527 0.000 0.000 0.288 62 F C 2.267 178.016 175.800 -0.084 0.000 1.069 62 F CA 1.126 59.061 58.000 -0.108 0.000 1.343 62 F CB 0.033 38.951 39.000 -0.137 0.000 1.089 62 F HN -0.109 nan 8.300 nan 0.000 0.517 63 K N 0.367 120.821 120.400 0.090 0.000 2.113 63 K HA -0.236 4.084 4.320 0.000 0.000 0.208 63 K C 1.959 178.527 176.600 -0.053 0.000 1.047 63 K CA 1.594 57.891 56.287 0.016 0.000 0.928 63 K CB -0.499 32.026 32.500 0.041 0.000 0.716 63 K HN 0.240 nan 8.250 nan 0.000 0.446 64 Q N -0.795 118.978 119.800 -0.046 0.000 2.389 64 Q HA 0.180 4.520 4.340 0.000 0.000 0.204 64 Q C 1.464 177.412 176.000 -0.086 0.000 0.944 64 Q CA 1.001 56.774 55.803 -0.049 0.000 0.908 64 Q CB 0.102 28.826 28.738 -0.023 0.000 1.002 64 Q HN 0.271 nan 8.270 nan 0.000 0.493 65 A N -1.091 121.638 122.820 -0.152 0.000 2.072 65 A HA 0.046 4.366 4.320 0.000 0.000 0.216 65 A C 1.921 179.372 177.584 -0.221 0.000 1.156 65 A CA 0.936 52.860 52.037 -0.188 0.000 0.701 65 A CB -0.051 18.799 19.000 -0.250 0.000 0.816 65 A HN 0.244 nan 8.150 nan 0.000 0.458 66 V N -0.616 119.132 119.914 -0.276 0.000 2.426 66 V HA -0.065 4.055 4.120 0.000 0.000 0.242 66 V C 2.223 178.266 176.094 -0.085 0.000 1.036 66 V CA 1.830 64.012 62.300 -0.196 0.000 1.044 66 V CB -0.306 31.376 31.823 -0.234 0.000 0.688 66 V HN 0.536 nan 8.190 nan 0.000 0.462 67 E N 0.637 120.793 120.200 -0.074 0.000 2.515 67 E HA -0.087 4.263 4.350 0.000 0.000 0.201 67 E C 1.194 177.777 176.600 -0.030 0.000 1.071 67 E CA 0.402 56.781 56.400 -0.036 0.000 0.880 67 E CB -0.220 29.463 29.700 -0.027 0.000 0.828 67 E HN 0.465 nan 8.360 nan 0.000 0.540 68 N N -1.304 117.371 118.700 -0.040 0.000 2.203 68 N HA 0.078 4.818 4.740 0.000 0.000 0.207 68 N C -0.282 175.208 175.510 -0.033 0.000 1.130 68 N CA 0.152 53.182 53.050 -0.034 0.000 0.861 68 N CB 1.338 39.803 38.487 -0.037 0.000 1.005 68 N HN -0.031 nan 8.380 nan 0.000 0.507 69 V N -0.845 119.057 119.914 -0.019 0.000 3.440 69 V HA 0.151 4.271 4.120 0.000 0.000 0.301 69 V C 0.423 176.542 176.094 0.043 0.000 1.555 69 V CA -0.397 61.897 62.300 -0.010 0.000 1.095 69 V CB 0.493 32.323 31.823 0.012 0.000 0.936 69 V HN 0.022 nan 8.190 nan 0.000 0.452 70 K N 4.319 124.743 120.400 0.040 0.000 2.167 70 K HA 0.208 4.528 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 -1.596 54.735 56.287 0.073 0.000 0.963 70 K CB 0.615 33.138 32.500 0.037 0.000 1.243 70 K HN 0.214 nan 8.250 nan 0.000 0.407 71 P HA -0.030 nan 4.420 nan 0.000 0.265 71 P C -0.320 177.021 177.300 0.068 0.000 1.193 71 P CA 0.098 63.246 63.100 0.079 0.000 0.765 71 P CB 1.150 32.943 31.700 0.154 0.000 0.823 72 R N 2.412 122.933 120.500 0.036 0.000 2.156 72 R HA 0.268 4.608 4.340 0.000 0.000 0.207 72 R C 0.707 177.025 176.300 0.029 0.000 1.040 72 R CA 0.830 56.946 56.100 0.026 0.000 1.013 72 R CB 0.241 30.547 30.300 0.009 0.000 0.931 72 R HN 0.486 nan 8.270 nan 0.000 0.465 73 M N -0.086 119.535 119.600 0.035 0.000 2.534 73 M HA 0.203 4.684 4.480 0.000 0.000 0.280 73 M C -1.846 174.487 176.300 0.055 0.000 1.217 73 M CA -0.739 54.585 55.300 0.039 0.000 0.893 73 M CB 2.920 35.535 32.600 0.024 0.000 1.730 73 M HN 0.048 nan 8.290 nan 0.000 0.483 74 E N 0.374 120.616 120.200 0.069 0.000 2.433 74 E HA 0.654 5.004 4.350 0.000 0.000 0.278 74 E C -1.240 175.415 176.600 0.093 0.000 0.976 74 E CA -1.148 55.304 56.400 0.087 0.000 0.793 74 E CB 1.953 31.721 29.700 0.113 0.000 1.311 74 E HN 0.439 nan 8.360 nan 0.000 0.460 75 V N -0.087 119.884 119.914 0.096 0.000 2.339 75 V HA 0.522 4.642 4.120 0.000 0.000 0.261 75 V C -0.352 175.804 176.094 0.104 0.000 1.058 75 V CA -0.717 61.643 62.300 0.101 0.000 0.897 75 V CB -0.098 31.779 31.823 0.090 0.000 1.052 75 V HN 0.557 nan 8.190 nan 0.000 0.480 76 R N 3.275 123.847 120.500 0.121 0.000 2.346 76 R HA 0.555 4.895 4.340 0.000 0.000 0.311 76 R C -0.002 176.353 176.300 0.092 0.000 0.983 76 R CA -0.418 55.748 56.100 0.110 0.000 0.880 76 R CB 1.853 32.243 30.300 0.150 0.000 1.100 76 R HN 0.741 nan 8.270 nan 0.000 0.453 77 S N 2.457 118.187 115.700 0.049 0.000 2.565 77 S HA 0.246 4.717 4.470 0.000 0.000 0.276 77 S C 0.095 174.676 174.600 -0.031 0.000 1.326 77 S CA -0.308 57.902 58.200 0.016 0.000 1.045 77 S CB 0.885 64.081 63.200 -0.007 0.000 0.918 77 S HN 0.452 nan 8.310 nan 0.000 0.505 78 R N 1.382 121.845 120.500 -0.063 0.000 2.651 78 R HA 0.347 4.687 4.340 0.000 0.000 0.278 78 R C -1.113 175.054 176.300 -0.222 0.000 1.010 78 R CA -0.836 55.175 56.100 -0.149 0.000 0.896 78 R CB 0.977 31.188 30.300 -0.148 0.000 1.211 78 R HN 0.492 nan 8.270 nan 0.000 0.456 79 R N 1.416 121.768 120.500 -0.245 0.000 2.531 79 R HA 0.293 4.633 4.340 0.000 0.000 0.273 79 R C -0.194 175.906 176.300 -0.335 0.000 1.070 79 R CA -0.337 55.599 56.100 -0.274 0.000 1.112 79 R CB 1.160 31.334 30.300 -0.211 0.000 1.049 79 R HN 0.477 nan 8.270 nan 0.000 0.508 80 V N -1.351 118.349 119.914 -0.357 0.000 2.546 80 V HA 0.365 4.485 4.120 0.000 0.000 0.260 80 V C 0.855 176.810 176.094 -0.232 0.000 0.933 80 V CA -0.042 62.045 62.300 -0.355 0.000 0.994 80 V CB 0.527 32.052 31.823 -0.498 0.000 1.160 80 V HN 0.938 nan 8.190 nan 0.000 0.523 81 G N 1.292 109.987 108.800 -0.175 0.000 2.562 81 G HA2 -0.013 3.947 3.960 0.000 0.000 0.241 81 G HA3 -0.013 3.947 3.960 0.000 0.000 0.241 81 G C 0.991 175.818 174.900 -0.122 0.000 1.120 81 G CA 0.265 45.292 45.100 -0.121 0.000 0.673 81 G HN 2.390 nan 8.290 nan 0.000 0.519 82 G N -1.160 107.545 108.800 -0.158 0.000 4.034 82 G HA2 0.752 4.712 3.960 0.000 0.000 0.243 82 G HA3 0.752 4.712 3.960 0.000 0.000 0.243 82 G C -0.432 174.352 174.900 -0.194 0.000 3.856 82 G CA 1.483 46.495 45.100 -0.147 0.000 0.558 82 G HN 2.178 nan 8.290 nan 0.000 0.231 83 A N 0.763 123.418 122.820 -0.275 0.000 2.586 83 A HA 0.701 5.021 4.320 0.000 0.000 0.296 83 A C -1.702 175.619 177.584 -0.438 0.000 1.040 83 A CA -0.854 50.962 52.037 -0.369 0.000 0.701 83 A CB 1.053 19.738 19.000 -0.525 0.000 1.277 83 A HN 0.227 nan 8.150 nan 0.000 0.413 84 N N 1.617 120.114 118.700 -0.340 0.000 2.707 84 N HA 0.379 5.119 4.740 0.000 0.000 0.235 84 N C -1.271 174.143 175.510 -0.159 0.000 1.028 84 N CA 0.196 53.102 53.050 -0.240 0.000 0.906 84 N CB 0.270 38.681 38.487 -0.127 0.000 1.131 84 N HN 0.622 nan 8.380 nan 0.000 0.509 85 Y N 0.362 120.541 120.300 -0.202 0.000 2.301 85 Y HA 0.138 4.688 4.550 0.000 0.000 0.328 85 Y C 1.132 176.963 175.900 -0.115 0.000 1.242 85 Y CA -0.844 57.082 58.100 -0.289 0.000 1.323 85 Y CB 1.151 39.399 38.460 -0.353 0.000 1.266 85 Y HN 0.151 nan 8.280 nan 0.000 0.527 86 Q N 2.475 122.349 119.800 0.122 0.000 3.091 86 Q HA 0.183 4.523 4.340 0.000 0.000 0.301 86 Q C -0.621 175.487 176.000 0.180 0.000 1.337 86 Q CA -0.361 55.524 55.803 0.135 0.000 1.083 86 Q CB -0.078 28.736 28.738 0.126 0.000 1.477 86 Q HN 0.401 nan 8.270 nan 0.000 0.537 87 V N 3.912 123.945 119.914 0.199 0.000 2.557 87 V HA 0.044 4.164 4.120 0.000 0.000 0.301 87 V C -1.752 174.443 176.094 0.169 0.000 1.026 87 V CA -0.627 61.804 62.300 0.219 0.000 1.137 87 V CB -0.106 31.884 31.823 0.278 0.000 0.917 87 V HN 0.390 nan 8.190 nan 0.000 0.484 88 P HA 0.550 nan 4.420 nan 0.000 0.288 88 P C -0.819 176.533 177.300 0.087 0.000 1.267 88 P CA -0.487 62.669 63.100 0.094 0.000 0.815 88 P CB 1.480 33.214 31.700 0.057 0.000 0.989 89 M N -1.074 118.572 119.600 0.076 0.000 2.694 89 M HA 0.445 4.925 4.480 0.000 0.000 0.276 89 M C -1.098 175.220 176.300 0.030 0.000 1.167 89 M CA -1.058 54.271 55.300 0.048 0.000 0.849 89 M CB 1.479 34.114 32.600 0.059 0.000 1.705 89 M HN -0.048 nan 8.290 nan 0.000 0.504 90 E N 1.836 122.035 120.200 -0.001 0.000 2.465 90 E HA 0.313 4.663 4.350 0.000 0.000 0.260 90 E C -0.347 176.254 176.600 0.002 0.000 0.980 90 E CA 0.056 56.454 56.400 -0.005 0.000 0.927 90 E CB 0.617 30.302 29.700 -0.026 0.000 0.934 90 E HN 0.443 nan 8.360 nan 0.000 0.459 91 V N 1.532 121.457 119.914 0.019 0.000 2.953 91 V HA 0.177 4.297 4.120 0.000 0.000 0.304 91 V C 0.603 176.703 176.094 0.010 0.000 1.073 91 V CA -0.983 61.333 62.300 0.027 0.000 1.064 91 V CB 1.551 33.403 31.823 0.048 0.000 1.047 91 V HN 0.659 nan 8.190 nan 0.000 0.478 92 S N 2.974 118.680 115.700 0.010 0.000 2.560 92 S HA 0.175 4.645 4.470 0.000 0.000 0.284 92 S C -1.175 173.428 174.600 0.004 0.000 1.327 92 S CA -0.575 57.626 58.200 0.001 0.000 1.055 92 S CB 0.735 63.938 63.200 0.004 0.000 0.868 92 S HN 0.703 nan 8.310 nan 0.000 0.506 93 P HA -0.165 nan 4.420 nan 0.000 0.217 93 P C 1.347 178.650 177.300 0.005 0.000 1.158 93 P CA 1.655 64.757 63.100 0.004 0.000 0.887 93 P CB 0.050 31.750 31.700 0.001 0.000 0.792 94 R N -0.953 119.548 120.500 0.002 0.000 2.073 94 R HA -0.116 4.224 4.340 0.000 0.000 0.234 94 R C 2.539 178.833 176.300 -0.009 0.000 1.134 94 R CA 1.487 57.585 56.100 -0.002 0.000 0.952 94 R CB -0.560 29.737 30.300 -0.005 0.000 0.850 94 R HN 0.083 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 -0.193 4.147 4.340 0.000 0.000 0.239 95 R C 2.083 178.376 176.300 -0.013 0.000 1.135 95 R CA 1.731 57.821 56.100 -0.016 0.000 0.967 95 R CB -0.034 30.265 30.300 -0.001 0.000 0.861 95 R HN 0.317 nan 8.270 nan 0.000 0.442 96 Q N 0.120 119.929 119.800 0.016 0.000 1.948 96 Q HA -0.298 4.042 4.340 0.000 0.000 0.205 96 Q C 2.242 178.261 176.000 0.031 0.000 0.992 96 Q CA 2.144 57.974 55.803 0.045 0.000 0.849 96 Q CB -0.313 28.451 28.738 0.044 0.000 0.918 96 Q HN 0.497 nan 8.270 nan 0.000 0.421 97 Q N 0.405 120.214 119.800 0.015 0.000 2.029 97 Q HA -0.242 4.098 4.340 0.000 0.000 0.209 97 Q C 2.211 178.199 176.000 -0.020 0.000 0.999 97 Q CA 2.226 58.035 55.803 0.009 0.000 0.857 97 Q CB -0.070 28.674 28.738 0.010 0.000 0.926 97 Q HN 0.264 nan 8.270 nan 0.000 0.415 98 S N 0.546 116.217 115.700 -0.048 0.000 2.365 98 S HA -0.194 4.276 4.470 0.000 0.000 0.225 98 S C 1.895 176.385 174.600 -0.183 0.000 1.039 98 S CA 1.512 59.652 58.200 -0.100 0.000 1.033 98 S CB -0.328 62.812 63.200 -0.099 0.000 0.887 98 S HN 0.348 nan 8.310 nan 0.000 0.447 99 L N 0.778 121.865 121.223 -0.227 0.000 2.044 99 L HA -0.041 4.299 4.340 0.000 0.000 0.205 99 L C 2.796 179.499 176.870 -0.278 0.000 1.075 99 L CA 0.942 55.463 54.840 -0.532 0.000 0.747 99 L CB -0.763 40.885 42.059 -0.684 0.000 0.903 99 L HN 0.321 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 -0.253 4.067 4.320 0.000 0.000 0.217 100 A C 2.217 179.877 177.584 0.127 0.000 1.202 100 A CA 1.907 54.087 52.037 0.238 0.000 0.629 100 A CB -1.086 17.994 19.000 0.133 0.000 0.834 100 A HN 0.341 nan 8.150 nan 0.000 0.447 101 L N -0.999 120.243 121.223 0.031 0.000 2.051 101 L HA -0.281 4.059 4.340 0.000 0.000 0.214 101 L C 2.813 179.615 176.870 -0.113 0.000 1.076 101 L CA 2.083 56.925 54.840 0.003 0.000 0.758 101 L CB -0.550 41.500 42.059 -0.014 0.000 0.890 101 L HN 0.560 nan 8.230 nan 0.000 0.433 102 R N -0.367 120.030 120.500 -0.171 0.000 2.096 102 R HA -0.218 4.122 4.340 0.000 0.000 0.229 102 R C 2.336 178.559 176.300 -0.128 0.000 1.134 102 R CA 2.060 58.012 56.100 -0.247 0.000 0.917 102 R CB -0.442 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 0.839 122.110 121.300 -0.048 0.000 2.304 103 W HA -0.252 4.408 4.660 0.000 0.000 0.315 103 W C 2.121 178.631 176.519 -0.015 0.000 1.233 103 W CA 0.638 57.966 57.345 -0.027 0.000 1.261 103 W CB -1.016 28.434 29.460 -0.016 0.000 1.150 103 W HN 0.260 nan 8.180 nan 0.000 0.494 104 L N 0.028 121.396 121.223 0.242 0.000 2.011 104 L HA -0.289 4.051 4.340 0.000 0.000 0.225 104 L C 2.332 179.301 176.870 0.166 0.000 1.084 104 L CA 2.000 56.964 54.840 0.208 0.000 0.791 104 L CB -1.857 40.379 42.059 0.295 0.000 0.898 104 L HN -0.126 nan 8.230 nan 0.000 0.440 105 V N -0.580 119.344 119.914 0.017 0.000 2.287 105 V HA -0.331 3.789 4.120 0.000 0.000 0.248 105 V C 2.525 178.640 176.094 0.034 0.000 1.053 105 V CA 1.809 64.082 62.300 -0.045 0.000 1.027 105 V CB -0.757 30.929 31.823 -0.229 0.000 0.646 105 V HN 0.537 nan 8.190 nan 0.000 0.447 106 Q N -0.018 119.810 119.800 0.047 0.000 2.234 106 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 106 Q C 2.348 178.404 176.000 0.092 0.000 0.980 106 Q CA 1.627 57.475 55.803 0.074 0.000 0.869 106 Q CB -0.440 28.371 28.738 0.121 0.000 0.912 106 Q HN 0.715 nan 8.270 nan 0.000 0.436 107 A N 1.152 124.038 122.820 0.110 0.000 1.898 107 A HA -0.053 4.267 4.320 0.000 0.000 0.216 107 A C 2.348 179.986 177.584 0.089 0.000 1.181 107 A CA 1.308 53.401 52.037 0.094 0.000 0.620 107 A CB -0.760 18.299 19.000 0.098 0.000 0.819 107 A HN 0.390 nan 8.150 nan 0.000 0.442 108 A N 0.402 123.286 122.820 0.107 0.000 1.986 108 A HA -0.227 4.093 4.320 0.000 0.000 0.220 108 A C 1.859 179.493 177.584 0.083 0.000 1.171 108 A CA 1.896 53.999 52.037 0.110 0.000 0.640 108 A CB -0.587 18.494 19.000 0.134 0.000 0.811 108 A HN 0.572 nan 8.150 nan 0.000 0.451 109 N N -0.456 118.284 118.700 0.066 0.000 2.333 109 N HA -0.080 4.660 4.740 0.000 0.000 0.178 109 N C 1.853 177.391 175.510 0.047 0.000 1.018 109 N CA 1.239 54.320 53.050 0.051 0.000 0.882 109 N CB -0.340 38.171 38.487 0.040 0.000 0.984 109 N HN 0.696 nan 8.380 nan 0.000 0.434 110 Q N 0.481 120.310 119.800 0.049 0.000 2.083 110 Q HA 0.050 4.390 4.340 0.000 0.000 0.198 110 Q C 0.573 176.595 176.000 0.036 0.000 0.969 110 Q CA 0.574 56.401 55.803 0.039 0.000 0.838 110 Q CB 0.103 28.864 28.738 0.039 0.000 0.900 110 Q HN 0.253 nan 8.270 nan 0.000 0.436 111 R N 1.276 121.802 120.500 0.043 0.000 2.802 111 R HA -0.072 4.268 4.340 0.000 0.000 0.264 111 R C -1.735 174.587 176.300 0.036 0.000 0.996 111 R CA -0.525 55.598 56.100 0.039 0.000 1.123 111 R CB -0.125 30.210 30.300 0.058 0.000 0.996 111 R HN 0.077 nan 8.270 nan 0.000 0.444 112 P HA 0.042 nan 4.420 nan 0.000 0.255 112 P C -0.805 176.518 177.300 0.038 0.000 1.248 112 P CA 0.418 63.532 63.100 0.024 0.000 0.807 112 P CB 0.321 32.027 31.700 0.009 0.000 1.150 113 E N 0.724 120.959 120.200 0.058 0.000 2.376 113 E HA 0.038 4.388 4.350 0.000 0.000 0.266 113 E C 1.084 177.726 176.600 0.070 0.000 1.009 113 E CA 0.134 56.585 56.400 0.085 0.000 0.902 113 E CB 0.961 30.743 29.700 0.137 0.000 0.972 113 E HN 0.241 nan 8.360 nan 0.000 0.439 114 R N 1.660 122.198 120.500 0.063 0.000 2.062 114 R HA 0.003 4.343 4.340 0.000 0.000 0.229 114 R C 0.530 176.862 176.300 0.053 0.000 1.128 114 R CA 0.681 56.812 56.100 0.050 0.000 0.960 114 R CB 0.111 30.436 30.300 0.043 0.000 0.855 114 R HN 0.201 nan 8.270 nan 0.000 0.432 115 R N 0.463 120.998 120.500 0.058 0.000 2.368 115 R HA 0.284 4.624 4.340 0.000 0.000 0.302 115 R C 0.687 177.027 176.300 0.068 0.000 1.002 115 R CA -0.080 56.054 56.100 0.056 0.000 0.929 115 R CB 1.336 31.665 30.300 0.047 0.000 1.073 115 R HN 0.132 nan 8.270 nan 0.000 0.464 116 A N 2.940 125.802 122.820 0.070 0.000 1.851 116 A HA -0.211 4.109 4.320 0.000 0.000 0.216 116 A C 1.981 179.626 177.584 0.102 0.000 1.195 116 A CA 2.203 54.291 52.037 0.086 0.000 0.622 116 A CB -0.688 18.363 19.000 0.085 0.000 0.831 116 A HN 0.774 nan 8.150 nan 0.000 0.444 117 A N -0.278 122.600 122.820 0.097 0.000 2.024 117 A HA -0.024 4.296 4.320 0.000 0.000 0.220 117 A C 2.340 179.967 177.584 0.071 0.000 1.164 117 A CA 2.234 54.333 52.037 0.103 0.000 0.643 117 A CB -1.235 17.815 19.000 0.084 0.000 0.806 117 A HN 1.326 nan 8.150 nan 0.000 0.451 118 V N -1.193 118.752 119.914 0.052 0.000 2.548 118 V HA -0.207 3.913 4.120 0.000 0.000 0.249 118 V C 2.170 178.303 176.094 0.066 0.000 1.055 118 V CA 1.930 64.239 62.300 0.014 0.000 1.065 118 V CB -0.810 31.029 31.823 0.026 0.000 0.681 118 V HN 0.592 nan 8.190 nan 0.000 0.462 119 R N 0.551 121.120 120.500 0.114 0.000 2.062 119 R HA 0.086 4.426 4.340 0.000 0.000 0.231 119 R C 2.365 178.758 176.300 0.154 0.000 1.136 119 R CA 2.057 58.245 56.100 0.147 0.000 0.948 119 R CB -0.581 29.793 30.300 0.124 0.000 0.845 119 R HN 0.488 nan 8.270 nan 0.000 0.430 120 I N 0.977 121.643 120.570 0.159 0.000 2.756 120 I HA -0.167 4.003 4.170 0.000 0.000 0.262 120 I C 2.444 178.641 176.117 0.133 0.000 1.225 120 I CA 0.681 62.096 61.300 0.192 0.000 1.472 120 I CB -0.408 37.758 38.000 0.276 0.000 1.094 120 I HN 0.200 nan 8.210 nan 0.000 0.454 121 A N 0.521 123.390 122.820 0.082 0.000 1.843 121 A HA -0.191 4.129 4.320 0.000 0.000 0.213 121 A C 2.069 179.670 177.584 0.028 0.000 1.202 121 A CA 1.284 53.329 52.037 0.013 0.000 0.607 121 A CB -0.983 17.968 19.000 -0.082 0.000 0.847 121 A HN 0.381 nan 8.150 nan 0.000 0.445 122 H N -1.548 117.553 119.070 0.052 0.000 2.489 122 H HA -0.074 4.482 4.556 0.000 0.000 0.293 122 H C 2.093 177.445 175.328 0.039 0.000 1.066 122 H CA 1.286 57.358 56.048 0.040 0.000 1.305 122 H CB 0.300 30.084 29.762 0.037 0.000 1.386 122 H HN 0.566 nan 8.280 nan 0.000 0.551 123 E N 0.640 120.941 120.200 0.169 0.000 2.042 123 E HA -0.030 4.320 4.350 0.000 0.000 0.189 123 E C 1.889 178.535 176.600 0.076 0.000 0.974 123 E CA 0.399 56.870 56.400 0.117 0.000 0.806 123 E CB -0.125 29.654 29.700 0.131 0.000 0.769 123 E HN 0.357 nan 8.360 nan 0.000 0.451 124 L N 0.049 121.311 121.223 0.065 0.000 2.353 124 L HA -0.129 4.211 4.340 0.000 0.000 0.220 124 L C 2.206 179.083 176.870 0.012 0.000 1.133 124 L CA 0.741 55.588 54.840 0.011 0.000 0.798 124 L CB -0.192 41.880 42.059 0.022 0.000 0.922 124 L HN 0.282 nan 8.230 nan 0.000 0.445 125 M N -0.980 118.645 119.600 0.041 0.000 2.171 125 M HA -0.120 4.360 4.480 0.000 0.000 0.260 125 M C 1.538 177.856 176.300 0.031 0.000 1.087 125 M CA 1.396 56.720 55.300 0.039 0.000 1.154 125 M CB -0.274 32.364 32.600 0.063 0.000 1.331 125 M HN 0.008 nan 8.290 nan 0.000 0.431 126 D N 0.894 121.320 120.400 0.045 0.000 2.354 126 D HA -0.085 4.555 4.640 0.000 0.000 0.216 126 D C 1.722 178.026 176.300 0.007 0.000 0.970 126 D CA 1.130 55.146 54.000 0.027 0.000 0.905 126 D CB -0.184 40.635 40.800 0.031 0.000 0.903 126 D HN 0.356 nan 8.370 nan 0.000 0.508 127 A N 0.699 123.520 122.820 0.001 0.000 1.855 127 A HA 0.177 4.497 4.320 0.000 0.000 0.213 127 A C 2.235 179.802 177.584 -0.028 0.000 1.195 127 A CA 1.391 53.415 52.037 -0.021 0.000 0.610 127 A CB -0.642 18.334 19.000 -0.040 0.000 0.837 127 A HN 0.212 nan 8.150 nan 0.000 0.444 128 A N -0.254 122.551 122.820 -0.026 0.000 2.066 128 A HA -0.067 4.253 4.320 0.000 0.000 0.218 128 A C 1.925 179.502 177.584 -0.012 0.000 1.157 128 A CA 1.555 53.578 52.037 -0.022 0.000 0.670 128 A CB -0.425 18.566 19.000 -0.017 0.000 0.804 128 A HN 0.719 nan 8.150 nan 0.000 0.453 129 E N -1.010 119.187 120.200 -0.006 0.000 2.006 129 E HA 0.087 4.437 4.350 0.000 0.000 0.192 129 E C 1.429 178.023 176.600 -0.010 0.000 0.993 129 E CA 1.636 58.034 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 0.593 109.384 108.800 -0.014 0.000 3.465 130 G HA2 -0.118 3.842 3.960 0.000 0.000 0.219 130 G HA3 -0.118 3.842 3.960 0.000 0.000 0.219 130 G C -0.024 174.862 174.900 -0.025 0.000 0.984 130 G CA 0.004 45.092 45.100 -0.020 0.000 0.864 130 G HN 0.267 nan 8.290 nan 0.000 0.485 131 K N 0.528 120.916 120.400 -0.020 0.000 2.270 131 K HA 0.658 4.978 4.320 0.000 0.000 0.255 131 K C -0.350 176.238 176.600 -0.019 0.000 0.936 131 K CA -0.012 56.261 56.287 -0.024 0.000 0.809 131 K CB 1.777 34.264 32.500 -0.022 0.000 1.131 131 K HN 0.710 nan 8.250 nan 0.000 0.427 132 G N 1.005 109.790 108.800 -0.025 0.000 2.519 132 G HA2 0.314 4.274 3.960 0.000 0.000 0.292 132 G HA3 0.314 4.274 3.960 0.000 0.000 0.292 132 G C 0.327 175.211 174.900 -0.027 0.000 1.507 132 G CA -0.364 44.727 45.100 -0.016 0.000 0.806 132 G HN 0.628 nan 8.290 nan 0.000 0.523 133 G N -0.030 108.761 108.800 -0.015 0.000 2.450 133 G HA2 0.137 4.097 3.960 0.000 0.000 0.220 133 G HA3 0.137 4.097 3.960 0.000 0.000 0.220 133 G C 1.747 176.624 174.900 -0.038 0.000 1.130 133 G CA 2.046 47.134 45.100 -0.021 0.000 0.760 133 G HN 1.438 nan 8.290 nan 0.000 0.557 134 A N -0.084 122.725 122.820 -0.020 0.000 1.984 134 A HA 0.289 4.609 4.320 0.000 0.000 0.214 134 A C 2.475 179.991 177.584 -0.112 0.000 1.173 134 A CA 1.257 53.276 52.037 -0.030 0.000 0.673 134 A CB -0.155 18.883 19.000 0.062 0.000 0.830 134 A HN 0.240 nan 8.150 nan 0.000 0.453 135 V N 0.211 120.075 119.914 -0.083 0.000 2.626 135 V HA -0.203 3.917 4.120 0.000 0.000 0.252 135 V C 2.224 178.226 176.094 -0.153 0.000 1.067 135 V CA 2.109 64.345 62.300 -0.106 0.000 1.081 135 V CB -0.695 31.089 31.823 -0.065 0.000 0.686 135 V HN 0.486 nan 8.190 nan 0.000 0.468 136 K N 0.173 120.488 120.400 -0.142 0.000 2.296 136 K HA -0.030 4.290 4.320 0.000 0.000 0.200 136 K C 1.976 178.448 176.600 -0.214 0.000 1.048 136 K CA 0.694 56.895 56.287 -0.143 0.000 0.966 136 K CB -0.056 32.385 32.500 -0.097 0.000 0.754 136 K HN 0.438 nan 8.250 nan 0.000 0.466 137 K N 0.573 120.782 120.400 -0.317 0.000 2.486 137 K HA -0.064 4.256 4.320 0.000 0.000 0.194 137 K C 1.828 177.984 176.600 -0.741 0.000 1.033 137 K CA 0.542 56.527 56.287 -0.503 0.000 1.004 137 K CB 0.259 32.376 32.500 -0.639 0.000 0.798 137 K HN -0.023 nan 8.250 nan 0.000 0.495 138 K N 1.704 121.763 120.400 -0.567 0.000 2.262 138 K HA -0.005 4.315 4.320 0.000 0.000 0.200 138 K C 1.285 177.735 176.600 -0.250 0.000 1.058 138 K CA 0.799 56.797 56.287 -0.483 0.000 0.974 138 K CB 0.368 32.659 32.500 -0.349 0.000 0.910 138 K HN 0.030 nan 8.250 nan 0.000 0.484 139 E N 1.066 121.153 120.200 -0.189 0.000 2.160 139 E HA -0.199 4.151 4.350 0.000 0.000 0.195 139 E C 1.398 177.929 176.600 -0.115 0.000 0.991 139 E CA 1.368 57.696 56.400 -0.121 0.000 0.810 139 E CB 0.010 29.652 29.700 -0.098 0.000 0.742 139 E HN 0.308 nan 8.360 nan 0.000 0.466 140 D N -0.008 120.301 120.400 -0.151 0.000 2.123 140 D HA -0.098 4.542 4.640 0.000 0.000 0.200 140 D C 1.862 178.106 176.300 -0.094 0.000 0.976 140 D CA 0.614 54.543 54.000 -0.119 0.000 0.831 140 D CB 0.188 40.903 40.800 -0.141 0.000 0.974 140 D HN -0.045 nan 8.370 nan 0.000 0.469 141 V N 0.991 120.827 119.914 -0.130 0.000 2.719 141 V HA -0.077 4.043 4.120 0.000 0.000 0.252 141 V C 2.111 178.190 176.094 -0.026 0.000 1.065 141 V CA 1.130 63.397 62.300 -0.055 0.000 1.086 141 V CB -0.327 31.474 31.823 -0.037 0.000 0.700 141 V HN 0.224 nan 8.190 nan 0.000 0.467 142 E N -0.043 120.126 120.200 -0.051 0.000 2.274 142 E HA -0.128 4.222 4.350 0.000 0.000 0.194 142 E C 2.334 178.921 176.600 -0.022 0.000 0.996 142 E CA 0.489 56.872 56.400 -0.028 0.000 0.840 142 E CB -0.025 29.651 29.700 -0.038 0.000 0.772 142 E HN 0.558 nan 8.360 nan 0.000 0.491 143 R N 0.370 120.852 120.500 -0.030 0.000 2.064 143 R HA -0.032 4.308 4.340 0.000 0.000 0.228 143 R C 2.413 178.709 176.300 -0.007 0.000 1.144 143 R CA 1.160 57.247 56.100 -0.022 0.000 0.932 143 R CB -0.170 30.113 30.300 -0.027 0.000 0.833 143 R HN 0.122 nan 8.270 nan 0.000 0.429 144 M N 0.489 120.090 119.600 0.002 0.000 2.192 144 M HA -0.199 4.281 4.480 0.000 0.000 0.259 144 M C 2.336 178.652 176.300 0.027 0.000 1.071 144 M CA 1.592 56.904 55.300 0.021 0.000 1.082 144 M CB -1.115 31.505 32.600 0.033 0.000 1.373 144 M HN 0.248 nan 8.290 nan 0.000 0.408 145 A N 0.400 123.233 122.820 0.021 0.000 1.842 145 A HA -0.183 4.137 4.320 0.000 0.000 0.217 145 A C 2.096 179.685 177.584 0.008 0.000 1.206 145 A CA 1.772 53.822 52.037 0.023 0.000 0.630 145 A CB -0.687 18.323 19.000 0.017 0.000 0.839 145 A HN 0.428 nan 8.150 nan 0.000 0.447 146 E N -0.296 119.901 120.200 -0.006 0.000 2.204 146 E HA -0.040 4.310 4.350 0.000 0.000 0.194 146 E C 2.302 178.885 176.600 -0.029 0.000 0.989 146 E CA 1.040 57.428 56.400 -0.020 0.000 0.824 146 E CB -0.596 29.091 29.700 -0.022 0.000 0.756 146 E HN 0.565 nan 8.360 nan 0.000 0.477 147 A N 1.998 124.807 122.820 -0.018 0.000 1.865 147 A HA -0.195 4.125 4.320 0.000 0.000 0.217 147 A C 1.621 179.182 177.584 -0.037 0.000 1.191 147 A CA 1.621 53.645 52.037 -0.022 0.000 0.623 147 A CB -0.545 18.452 19.000 -0.005 0.000 0.826 147 A HN 0.170 nan 8.150 nan 0.000 0.444 148 N N -0.609 118.086 118.700 -0.009 0.000 2.421 148 N HA 0.044 4.784 4.740 0.000 0.000 0.201 148 N C 1.097 176.550 175.510 -0.095 0.000 1.198 148 N CA 0.280 53.327 53.050 -0.005 0.000 0.838 148 N CB -0.378 38.189 38.487 0.133 0.000 1.011 148 N HN 0.585 nan 8.380 nan 0.000 0.463 149 R N 0.821 121.257 120.500 -0.106 0.000 2.316 149 R HA -0.125 4.215 4.340 0.000 0.000 0.232 149 R C 1.577 177.744 176.300 -0.222 0.000 1.137 149 R CA 0.969 56.998 56.100 -0.118 0.000 1.012 149 R CB -0.075 30.172 30.300 -0.089 0.000 0.859 149 R HN 0.264 nan 8.270 nan 0.000 0.474 150 A N 0.404 122.996 122.820 -0.381 0.000 1.851 150 A HA -0.198 4.122 4.320 0.000 0.000 0.216 150 A C 1.410 178.575 177.584 -0.699 0.000 1.195 150 A CA 1.353 53.032 52.037 -0.598 0.000 0.622 150 A CB -0.831 17.583 19.000 -0.977 0.000 0.831 150 A HN 0.568 nan 8.150 nan 0.000 0.444 151 Y N 0.003 120.059 120.300 -0.406 0.000 2.519 151 Y HA 0.303 4.853 4.550 0.000 0.000 0.311 151 Y C 2.239 177.792 175.900 -0.578 0.000 1.207 151 Y CA -0.053 57.628 58.100 -0.698 0.000 1.289 151 Y CB -0.487 37.707 38.460 -0.444 0.000 1.059 151 Y HN 0.342 nan 8.280 nan 0.000 0.507 152 A N 0.285 122.923 122.820 -0.303 0.000 2.186 152 A HA -0.209 4.111 4.320 0.000 0.000 0.219 152 A C 1.528 179.044 177.584 -0.112 0.000 1.159 152 A CA 1.161 53.121 52.037 -0.128 0.000 0.680 152 A CB -1.150 17.799 19.000 -0.086 0.000 0.787 152 A HN 0.739 nan 8.150 nan 0.000 0.467 153 H N -3.607 115.384 119.070 -0.133 0.000 2.749 153 H HA 0.199 4.755 4.556 0.000 0.000 0.306 153 H C -0.483 174.655 175.328 -0.317 0.000 1.091 153 H CA 0.148 56.058 56.048 -0.230 0.000 1.180 153 H CB -0.683 28.887 29.762 -0.320 0.000 1.349 153 H HN 0.659 nan 8.280 nan 0.000 0.570 154 Y N 0.960 121.383 120.300 0.205 0.000 2.685 154 Y HA 0.233 4.783 4.550 0.000 0.000 0.257 154 Y C 1.131 177.204 175.900 0.288 0.000 1.053 154 Y CA -0.867 57.389 58.100 0.261 0.000 1.106 154 Y CB 0.531 39.153 38.460 0.271 0.000 1.193 154 Y HN 0.126 nan 8.280 nan 0.000 0.602 155 R N 0.526 121.213 120.500 0.311 0.000 2.139 155 R HA -0.195 4.145 4.340 0.000 0.000 0.243 155 R C 0.642 177.027 176.300 0.142 0.000 1.145 155 R CA 1.313 57.523 56.100 0.184 0.000 0.976 155 R CB -0.467 29.868 30.300 0.059 0.000 0.866 155 R HN 0.581 nan 8.270 nan 0.000 0.449 156 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