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 2wdm_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 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 R N 0.697 121.199 120.500 0.003 0.000 2.373 3 R HA 0.246 4.586 4.340 -0.000 0.000 0.221 3 R C 1.282 177.584 176.300 0.003 0.000 0.893 3 R CA 0.692 56.795 56.100 0.006 0.000 1.049 3 R CB 0.213 30.518 30.300 0.007 0.000 1.119 3 R HN 0.811 nan 8.270 nan 0.000 0.535 4 R N -0.636 119.864 120.500 0.000 0.000 1.889 4 R HA 0.292 4.632 4.340 -0.000 0.000 0.134 4 R C -0.119 176.178 176.300 -0.004 0.000 2.065 4 R CA -0.446 55.653 56.100 -0.001 0.000 1.705 4 R CB -0.180 30.119 30.300 -0.002 0.000 1.387 4 R HN -0.183 nan 8.270 nan 0.000 0.484 5 R N 1.969 122.465 120.500 -0.005 0.000 2.623 5 R HA 0.079 4.419 4.340 -0.000 0.000 0.271 5 R C 0.541 176.835 176.300 -0.010 0.000 1.043 5 R CA 0.245 56.340 56.100 -0.008 0.000 1.083 5 R CB 0.205 30.501 30.300 -0.007 0.000 0.974 5 R HN 0.203 nan 8.270 nan 0.000 0.436 6 R N 2.488 122.980 120.500 -0.013 0.000 2.526 6 R HA 0.102 4.442 4.340 -0.000 0.000 0.223 6 R C -0.601 175.688 176.300 -0.018 0.000 1.250 6 R CA 0.581 56.670 56.100 -0.018 0.000 1.227 6 R CB -0.603 29.684 30.300 -0.022 0.000 1.109 6 R HN 0.791 nan 8.270 nan 0.000 0.499 7 A N 1.644 124.456 122.820 -0.014 0.000 1.411 7 A HA -0.221 4.099 4.320 -0.000 0.000 0.183 7 A C -0.391 177.184 177.584 -0.015 0.000 1.192 7 A CA 0.835 52.864 52.037 -0.013 0.000 0.677 7 A CB -0.616 18.376 19.000 -0.013 0.000 1.075 7 A HN 0.689 nan 8.150 nan 0.000 0.161 8 E N 1.384 121.576 120.200 -0.013 0.000 2.417 8 E HA 0.268 4.618 4.350 -0.000 0.000 0.261 8 E C 0.395 176.986 176.600 -0.014 0.000 1.000 8 E CA -0.241 56.151 56.400 -0.013 0.000 0.919 8 E CB 0.620 30.313 29.700 -0.010 0.000 0.955 8 E HN 0.543 nan 8.360 nan 0.000 0.455 9 V N 4.769 124.673 119.914 -0.016 0.000 2.509 9 V HA -0.080 4.040 4.120 -0.000 0.000 0.297 9 V C 1.020 177.105 176.094 -0.014 0.000 1.014 9 V CA 0.357 62.647 62.300 -0.017 0.000 1.127 9 V CB -0.014 31.798 31.823 -0.018 0.000 0.925 9 V HN 0.661 nan 8.190 nan 0.000 0.480 10 R N 3.625 124.116 120.500 -0.015 0.000 2.758 10 R HA 0.055 4.395 4.340 -0.000 0.000 0.263 10 R C -0.033 176.261 176.300 -0.011 0.000 1.010 10 R CA -0.069 56.023 56.100 -0.012 0.000 1.114 10 R CB 0.328 30.620 30.300 -0.014 0.000 0.985 10 R HN 0.746 nan 8.270 nan 0.000 0.439 11 Q N 2.722 122.517 119.800 -0.008 0.000 2.312 11 Q HA 0.370 4.710 4.340 -0.000 0.000 0.263 11 Q C -1.252 174.746 176.000 -0.004 0.000 0.995 11 Q CA -0.501 55.299 55.803 -0.005 0.000 0.853 11 Q CB 1.629 30.365 28.738 -0.003 0.000 1.300 11 Q HN 0.582 nan 8.270 nan 0.000 0.448 12 L N 2.215 123.437 121.223 -0.003 0.000 2.379 12 L HA 0.461 4.801 4.340 -0.000 0.000 0.269 12 L C 0.095 176.967 176.870 0.004 0.000 1.084 12 L CA -0.637 54.202 54.840 -0.002 0.000 0.802 12 L CB 1.497 43.555 42.059 -0.002 0.000 1.175 12 L HN 0.588 nan 8.230 nan 0.000 0.448 13 Q N 2.557 122.361 119.800 0.006 0.000 2.290 13 Q HA 0.353 4.693 4.340 -0.000 0.000 0.259 13 Q C -2.302 173.709 176.000 0.019 0.000 0.941 13 Q CA -1.801 54.009 55.803 0.012 0.000 0.912 13 Q CB 1.747 30.492 28.738 0.012 0.000 1.244 13 Q HN 0.278 nan 8.270 nan 0.000 0.441 14 P HA -0.125 nan 4.420 nan 0.000 0.270 14 P C -0.653 176.679 177.300 0.053 0.000 1.216 14 P CA -0.002 63.121 63.100 0.037 0.000 0.788 14 P CB 0.497 32.220 31.700 0.038 0.000 0.883 15 D N -0.005 120.442 120.400 0.079 0.000 2.352 15 D HA 0.009 4.649 4.640 -0.000 0.000 0.238 15 D C 0.572 176.944 176.300 0.119 0.000 1.286 15 D CA 0.335 54.412 54.000 0.128 0.000 0.923 15 D CB 0.318 41.243 40.800 0.209 0.000 1.146 15 D HN 0.194 nan 8.370 nan 0.000 0.471 16 L N 0.976 122.289 121.223 0.150 0.000 2.857 16 L HA 0.191 4.531 4.340 -0.000 0.000 0.249 16 L C 0.705 177.610 176.870 0.059 0.000 1.172 16 L CA -0.287 54.609 54.840 0.094 0.000 0.980 16 L CB 0.504 42.620 42.059 0.095 0.000 1.299 16 L HN 0.190 nan 8.230 nan 0.000 0.535 17 V N -2.508 117.466 119.914 0.099 0.000 3.889 17 V HA 0.017 4.137 4.120 -0.000 0.000 0.184 17 V C 0.839 176.895 176.094 -0.064 0.000 1.311 17 V CA 0.190 62.470 62.300 -0.033 0.000 1.277 17 V CB 0.112 31.876 31.823 -0.098 0.000 1.364 17 V HN 0.087 nan 8.190 nan 0.000 0.567 18 Y N 1.778 122.105 120.300 0.046 0.000 2.457 18 Y HA 0.560 5.110 4.550 -0.000 0.000 0.263 18 Y C 1.648 177.569 175.900 0.034 0.000 1.164 18 Y CA -0.078 58.044 58.100 0.038 0.000 1.274 18 Y CB -0.368 38.129 38.460 0.062 0.000 1.097 18 Y HN 0.379 nan 8.280 nan 0.000 0.523 19 G N 2.243 111.150 108.800 0.178 0.000 2.172 19 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 19 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 19 G C -0.605 174.354 174.900 0.099 0.000 0.743 19 G CA 0.940 46.106 45.100 0.110 0.000 1.146 19 G HN 0.390 nan 8.290 nan 0.000 0.327 20 D N 0.706 121.158 120.400 0.088 0.000 2.795 20 D HA 0.166 4.806 4.640 -0.000 0.000 0.206 20 D C 1.369 177.688 176.300 0.031 0.000 1.278 20 D CA 0.062 54.096 54.000 0.058 0.000 0.839 20 D CB 1.310 42.147 40.800 0.063 0.000 1.700 20 D HN 0.642 nan 8.370 nan 0.000 0.549 21 V N 2.715 122.647 119.914 0.029 0.000 2.380 21 V HA -0.214 3.906 4.120 -0.000 0.000 0.251 21 V C 2.328 178.434 176.094 0.021 0.000 1.063 21 V CA 1.627 63.938 62.300 0.019 0.000 1.055 21 V CB -0.877 30.958 31.823 0.020 0.000 0.657 21 V HN 0.565 nan 8.190 nan 0.000 0.455 22 L N 0.345 121.594 121.223 0.044 0.000 2.191 22 L HA -0.048 4.292 4.340 -0.000 0.000 0.212 22 L C 2.370 179.274 176.870 0.056 0.000 1.103 22 L CA 1.983 56.884 54.840 0.103 0.000 0.769 22 L CB -0.458 41.705 42.059 0.173 0.000 0.908 22 L HN 0.237 nan 8.230 nan 0.000 0.438 23 V N -0.785 119.058 119.914 -0.117 0.000 2.379 23 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 23 V C 2.592 178.500 176.094 -0.311 0.000 1.044 23 V CA 1.982 64.054 62.300 -0.380 0.000 1.036 23 V CB -1.547 30.143 31.823 -0.221 0.000 0.664 23 V HN 0.706 nan 8.190 nan 0.000 0.453 24 T N -0.692 113.784 114.554 -0.130 0.000 2.770 24 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 24 T C 2.063 176.712 174.700 -0.085 0.000 1.039 24 T CA 1.262 63.298 62.100 -0.105 0.000 1.142 24 T CB -0.605 68.240 68.868 -0.038 0.000 0.868 24 T HN 0.454 nan 8.240 nan 0.000 0.435 25 A N 1.582 124.387 122.820 -0.024 0.000 1.896 25 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 25 A C 2.076 179.670 177.584 0.017 0.000 1.206 25 A CA 2.081 54.122 52.037 0.006 0.000 0.647 25 A CB -1.415 17.614 19.000 0.049 0.000 0.828 25 A HN 0.516 nan 8.150 nan 0.000 0.455 26 F N 0.558 120.448 119.950 -0.100 0.000 2.134 26 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 26 F C 2.022 177.702 175.800 -0.202 0.000 1.097 26 F CA 1.608 59.546 58.000 -0.102 0.000 1.264 26 F CB -0.209 38.792 39.000 0.002 0.000 1.001 26 F HN 0.207 nan 8.300 nan 0.000 0.479 27 I N 0.236 120.623 120.570 -0.304 0.000 2.394 27 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 27 I C 1.914 177.878 176.117 -0.255 0.000 1.136 27 I CA 0.995 62.083 61.300 -0.353 0.000 1.425 27 I CB -0.695 37.125 38.000 -0.299 0.000 1.079 27 I HN 0.214 nan 8.210 nan 0.000 0.425 28 N N 1.262 119.852 118.700 -0.184 0.000 2.166 28 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 28 N C 1.710 177.128 175.510 -0.154 0.000 1.019 28 N CA 1.083 54.053 53.050 -0.134 0.000 0.856 28 N CB -0.172 38.261 38.487 -0.091 0.000 0.993 28 N HN 0.342 nan 8.380 nan 0.000 0.426 29 K N 1.000 121.278 120.400 -0.204 0.000 2.217 29 K HA 0.055 4.375 4.320 -0.000 0.000 0.202 29 K C 1.871 178.329 176.600 -0.236 0.000 1.051 29 K CA 0.361 56.526 56.287 -0.203 0.000 0.952 29 K CB -0.109 32.262 32.500 -0.215 0.000 0.736 29 K HN 0.234 nan 8.250 nan 0.000 0.453 30 I N 0.766 121.138 120.570 -0.331 0.000 2.676 30 I HA -0.041 4.129 4.170 -0.000 0.000 0.259 30 I C 1.446 177.467 176.117 -0.159 0.000 1.194 30 I CA 0.254 61.387 61.300 -0.279 0.000 1.473 30 I CB -0.853 36.949 38.000 -0.330 0.000 1.096 30 I HN 0.174 nan 8.210 nan 0.000 0.443 31 M N 2.439 121.953 119.600 -0.144 0.000 2.246 31 M HA 0.116 4.596 4.480 -0.000 0.000 0.350 31 M C -0.261 175.998 176.300 -0.069 0.000 1.406 31 M CA 0.531 55.775 55.300 -0.092 0.000 1.089 31 M CB 0.389 32.938 32.600 -0.085 0.000 1.782 31 M HN 0.035 nan 8.290 nan 0.000 0.457 32 R N 3.827 124.297 120.500 -0.050 0.000 2.534 32 R HA 0.276 4.616 4.340 -0.000 0.000 0.301 32 R C -0.569 175.715 176.300 -0.027 0.000 0.961 32 R CA -0.689 55.389 56.100 -0.036 0.000 0.871 32 R CB 1.218 31.499 30.300 -0.030 0.000 1.170 32 R HN 0.854 nan 8.270 nan 0.000 0.446 33 D N 1.577 121.963 120.400 -0.023 0.000 3.012 33 D HA -0.194 4.446 4.640 -0.000 0.000 0.222 33 D C 0.775 177.065 176.300 -0.017 0.000 1.167 33 D CA 1.655 55.644 54.000 -0.017 0.000 0.854 33 D CB -0.941 39.852 40.800 -0.013 0.000 1.107 33 D HN 1.103 nan 8.370 nan 0.000 0.421 34 G N 0.238 109.024 108.800 -0.022 0.000 2.166 34 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.260 34 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.260 34 G C 0.509 175.398 174.900 -0.017 0.000 0.986 34 G CA 0.799 45.886 45.100 -0.021 0.000 0.683 34 G HN 0.491 nan 8.290 nan 0.000 0.527 35 K N 0.414 120.803 120.400 -0.017 0.000 3.322 35 K HA 0.193 4.513 4.320 -0.000 0.000 0.291 35 K C 1.844 178.436 176.600 -0.013 0.000 1.131 35 K CA 0.386 56.666 56.287 -0.012 0.000 1.185 35 K CB 0.122 32.616 32.500 -0.010 0.000 1.338 35 K HN 0.452 nan 8.250 nan 0.000 0.380 36 K N 1.502 121.892 120.400 -0.017 0.000 2.207 36 K HA -0.321 3.999 4.320 -0.000 0.000 0.208 36 K C 1.824 178.421 176.600 -0.005 0.000 1.046 36 K CA 1.617 57.892 56.287 -0.019 0.000 0.929 36 K CB -0.020 32.470 32.500 -0.016 0.000 0.720 36 K HN 0.287 nan 8.250 nan 0.000 0.463 37 N N 0.941 119.647 118.700 0.009 0.000 2.120 37 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 37 N C 1.844 177.371 175.510 0.028 0.000 1.024 37 N CA 1.232 54.299 53.050 0.027 0.000 0.852 37 N CB -0.137 38.367 38.487 0.029 0.000 1.003 37 N HN 0.225 nan 8.380 nan 0.000 0.424 38 L N 1.480 122.711 121.223 0.013 0.000 2.046 38 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 38 L C 2.349 179.220 176.870 0.003 0.000 1.077 38 L CA 1.951 56.798 54.840 0.012 0.000 0.747 38 L CB -1.125 40.935 42.059 0.003 0.000 0.896 38 L HN 0.196 nan 8.230 nan 0.000 0.432 39 A N -0.753 122.054 122.820 -0.021 0.000 2.019 39 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 39 A C 2.380 179.932 177.584 -0.054 0.000 1.164 39 A CA 1.652 53.659 52.037 -0.051 0.000 0.644 39 A CB -0.971 17.975 19.000 -0.089 0.000 0.805 39 A HN 0.592 nan 8.150 nan 0.000 0.449 40 A N 0.071 122.872 122.820 -0.031 0.000 1.825 40 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 40 A C 2.178 179.744 177.584 -0.030 0.000 1.206 40 A CA 1.397 53.401 52.037 -0.055 0.000 0.609 40 A CB -0.615 18.441 19.000 0.094 0.000 0.851 40 A HN 0.506 nan 8.150 nan 0.000 0.445 41 R N -0.409 120.157 120.500 0.110 0.000 2.143 41 R HA -0.230 4.110 4.340 -0.000 0.000 0.239 41 R C 2.062 178.423 176.300 0.101 0.000 1.126 41 R CA 2.094 58.288 56.100 0.156 0.000 0.927 41 R CB -0.989 29.373 30.300 0.103 0.000 0.860 41 R HN 0.614 nan 8.270 nan 0.000 0.433 42 I N 0.024 120.629 120.570 0.058 0.000 2.103 42 I HA -0.398 3.772 4.170 -0.000 0.000 0.241 42 I C 2.412 178.580 176.117 0.085 0.000 1.036 42 I CA 1.828 63.162 61.300 0.057 0.000 1.300 42 I CB -0.556 37.468 38.000 0.040 0.000 1.010 42 I HN 0.154 nan 8.210 nan 0.000 0.406 43 F N 1.322 121.198 119.950 -0.123 0.000 2.043 43 F HA -0.300 4.227 4.527 0.000 0.000 0.297 43 F C 2.491 178.247 175.800 -0.074 0.000 1.121 43 F CA 1.609 59.528 58.000 -0.135 0.000 1.199 43 F CB -1.068 37.718 39.000 -0.356 0.000 0.968 43 F HN 0.033 nan 8.300 nan 0.000 0.478 44 Y N 0.402 120.643 120.300 -0.097 0.000 2.181 44 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 44 Y C 2.398 178.221 175.900 -0.129 0.000 1.146 44 Y CA 0.686 58.670 58.100 -0.194 0.000 1.164 44 Y CB -0.674 37.782 38.460 -0.006 0.000 0.982 44 Y HN 0.051 nan 8.280 nan 0.000 0.515 45 D N 0.190 120.652 120.400 0.102 0.000 2.228 45 D HA -0.207 4.433 4.640 -0.000 0.000 0.203 45 D C 2.012 178.314 176.300 0.004 0.000 0.988 45 D CA 1.321 55.352 54.000 0.051 0.000 0.864 45 D CB -0.357 40.470 40.800 0.046 0.000 0.928 45 D HN 0.427 nan 8.370 nan 0.000 0.469 46 A N -0.014 122.788 122.820 -0.030 0.000 1.903 46 A HA -0.081 4.239 4.320 -0.000 0.000 0.213 46 A C 2.402 179.936 177.584 -0.084 0.000 1.185 46 A CA 0.704 52.715 52.037 -0.044 0.000 0.628 46 A CB -0.762 18.235 19.000 -0.005 0.000 0.830 46 A HN 0.342 nan 8.150 nan 0.000 0.446 47 C N 0.129 119.315 119.300 -0.191 0.000 2.403 47 C HA -0.129 4.331 4.460 -0.000 0.000 0.279 47 C C 2.603 177.569 174.990 -0.039 0.000 1.269 47 C CA 1.469 60.384 59.018 -0.172 0.000 1.774 47 C CB -1.071 26.552 27.740 -0.195 0.000 1.993 47 C HN 0.570 nan 8.230 nan 0.000 0.496 48 K N 0.208 120.598 120.400 -0.015 0.000 2.228 48 K HA 0.052 4.372 4.320 -0.000 0.000 0.202 48 K C 1.645 178.248 176.600 0.004 0.000 1.051 48 K CA 0.756 57.045 56.287 0.004 0.000 0.960 48 K CB -0.070 32.436 32.500 0.010 0.000 0.743 48 K HN 0.414 nan 8.250 nan 0.000 0.458 49 I N 1.448 122.016 120.570 -0.002 0.000 2.676 49 I HA -0.187 3.983 4.170 -0.000 0.000 0.259 49 I C 2.023 178.157 176.117 0.030 0.000 1.194 49 I CA 0.943 62.247 61.300 0.007 0.000 1.473 49 I CB -0.723 37.269 38.000 -0.014 0.000 1.096 49 I HN 0.063 nan 8.210 nan 0.000 0.443 50 I N 0.565 121.147 120.570 0.020 0.000 2.130 50 I HA -0.200 3.970 4.170 -0.000 0.000 0.234 50 I C 2.546 178.681 176.117 0.031 0.000 1.067 50 I CA 1.172 62.490 61.300 0.031 0.000 1.339 50 I CB -1.627 36.384 38.000 0.018 0.000 1.073 50 I HN 0.236 nan 8.210 nan 0.000 0.405 51 Q N 0.815 120.630 119.800 0.025 0.000 2.173 51 Q HA -0.228 4.112 4.340 -0.000 0.000 0.208 51 Q C 2.012 178.025 176.000 0.022 0.000 0.989 51 Q CA 1.408 57.225 55.803 0.023 0.000 0.872 51 Q CB -0.303 28.446 28.738 0.018 0.000 0.909 51 Q HN 0.530 nan 8.270 nan 0.000 0.420 52 E N 1.021 121.235 120.200 0.023 0.000 1.998 52 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 52 E C 0.773 177.393 176.600 0.032 0.000 0.994 52 E CA 0.883 57.297 56.400 0.024 0.000 0.835 52 E CB -0.139 29.575 29.700 0.024 0.000 0.786 52 E HN 0.272 nan 8.360 nan 0.000 0.467 53 K N 1.099 121.527 120.400 0.046 0.000 3.216 53 K HA 0.101 4.421 4.320 -0.000 0.000 0.277 53 K C -0.279 176.348 176.600 0.045 0.000 1.246 53 K CA 0.096 56.416 56.287 0.055 0.000 1.227 53 K CB -0.017 32.541 32.500 0.095 0.000 1.487 53 K HN 0.074 nan 8.250 nan 0.000 0.341 54 T N -2.113 112.461 114.554 0.033 0.000 3.153 54 T HA 0.018 4.368 4.350 -0.000 0.000 0.375 54 T C -0.305 174.410 174.700 0.025 0.000 1.752 54 T CA -0.421 61.696 62.100 0.028 0.000 1.021 54 T CB -0.003 68.883 68.868 0.031 0.000 1.843 54 T HN 0.339 nan 8.240 nan 0.000 0.508 55 G N 3.026 111.839 108.800 0.022 0.000 3.562 55 G HA2 0.424 4.384 3.960 -0.000 0.000 0.279 55 G HA3 0.424 4.384 3.960 -0.000 0.000 0.279 55 G C 0.125 175.040 174.900 0.025 0.000 1.314 55 G CA -0.195 44.917 45.100 0.021 0.000 1.189 55 G HN 0.587 nan 8.290 nan 0.000 0.562 56 Q N 1.083 120.901 119.800 0.030 0.000 2.257 56 Q HA 0.308 4.648 4.340 -0.000 0.000 0.262 56 Q C -0.398 175.630 176.000 0.047 0.000 0.997 56 Q CA -0.714 55.111 55.803 0.037 0.000 0.873 56 Q CB 1.796 30.556 28.738 0.038 0.000 1.312 56 Q HN 0.483 nan 8.270 nan 0.000 0.450 57 E N 1.422 121.658 120.200 0.061 0.000 2.115 57 E HA 0.239 4.589 4.350 -0.000 0.000 0.282 57 E C -2.238 174.423 176.600 0.102 0.000 0.987 57 E CA -1.965 54.490 56.400 0.091 0.000 0.797 57 E CB 1.257 31.018 29.700 0.101 0.000 1.086 57 E HN 0.128 nan 8.360 nan 0.000 0.397 58 P HA -0.254 nan 4.420 nan 0.000 0.219 58 P C 1.505 178.801 177.300 -0.008 0.000 1.158 58 P CA 1.138 64.234 63.100 -0.008 0.000 0.895 58 P CB 0.088 31.698 31.700 -0.150 0.000 0.792 59 L N -1.316 119.935 121.223 0.047 0.000 2.270 59 L HA -0.205 4.135 4.340 -0.000 0.000 0.217 59 L C 1.956 178.895 176.870 0.116 0.000 1.107 59 L CA 2.021 56.908 54.840 0.079 0.000 0.772 59 L CB -0.741 41.507 42.059 0.314 0.000 0.902 59 L HN -0.133 nan 8.230 nan 0.000 0.439 60 K N -1.513 118.954 120.400 0.111 0.000 2.216 60 K HA 0.085 4.405 4.320 -0.000 0.000 0.207 60 K C 1.762 178.420 176.600 0.097 0.000 1.041 60 K CA 1.541 57.886 56.287 0.098 0.000 0.966 60 K CB -0.673 31.872 32.500 0.075 0.000 0.955 60 K HN 0.067 nan 8.250 nan 0.000 0.468 61 V N 2.013 121.979 119.914 0.086 0.000 2.217 61 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 61 V C 2.204 178.348 176.094 0.084 0.000 1.050 61 V CA 2.497 64.839 62.300 0.070 0.000 1.007 61 V CB -0.878 30.984 31.823 0.065 0.000 0.639 61 V HN 0.416 nan 8.190 nan 0.000 0.452 62 F N 2.058 121.970 119.950 -0.063 0.000 2.063 62 F HA -0.397 4.130 4.527 -0.000 0.000 0.298 62 F C 2.557 178.299 175.800 -0.096 0.000 1.105 62 F CA 2.814 60.747 58.000 -0.111 0.000 1.215 62 F CB -0.362 38.572 39.000 -0.109 0.000 0.972 62 F HN 0.184 nan 8.300 nan 0.000 0.483 63 K N 0.436 121.008 120.400 0.287 0.000 2.127 63 K HA -0.298 4.022 4.320 -0.000 0.000 0.208 63 K C 1.948 178.536 176.600 -0.019 0.000 1.047 63 K CA 2.170 58.548 56.287 0.151 0.000 0.927 63 K CB -0.636 31.954 32.500 0.151 0.000 0.716 63 K HN 0.467 nan 8.250 nan 0.000 0.450 64 Q N -0.656 119.130 119.800 -0.024 0.000 2.204 64 Q HA 0.297 4.637 4.340 -0.000 0.000 0.198 64 Q C 1.908 177.853 176.000 -0.092 0.000 0.946 64 Q CA 1.346 57.124 55.803 -0.042 0.000 0.859 64 Q CB -0.233 28.499 28.738 -0.010 0.000 0.946 64 Q HN 0.389 nan 8.270 nan 0.000 0.474 65 A N -0.321 122.416 122.820 -0.138 0.000 1.917 65 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 65 A C 2.145 179.601 177.584 -0.213 0.000 1.182 65 A CA 1.874 53.812 52.037 -0.165 0.000 0.633 65 A CB -0.965 17.910 19.000 -0.208 0.000 0.819 65 A HN 0.259 nan 8.150 nan 0.000 0.448 66 V N -0.042 119.651 119.914 -0.369 0.000 2.490 66 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 66 V C 2.545 178.549 176.094 -0.149 0.000 1.061 66 V CA 2.360 64.461 62.300 -0.332 0.000 1.064 66 V CB -0.729 30.812 31.823 -0.470 0.000 0.670 66 V HN 0.708 nan 8.190 nan 0.000 0.461 67 E N 1.205 121.338 120.200 -0.112 0.000 2.046 67 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 67 E C 1.775 178.362 176.600 -0.022 0.000 0.982 67 E CA 1.144 57.514 56.400 -0.050 0.000 0.800 67 E CB -0.351 29.328 29.700 -0.035 0.000 0.756 67 E HN 0.555 nan 8.360 nan 0.000 0.449 68 N N -0.087 118.598 118.700 -0.024 0.000 2.567 68 N HA -0.038 4.702 4.740 -0.000 0.000 0.195 68 N C 0.212 175.735 175.510 0.022 0.000 1.242 68 N CA 0.407 53.455 53.050 -0.002 0.000 0.884 68 N CB 0.823 39.305 38.487 -0.009 0.000 1.007 68 N HN 0.088 nan 8.380 nan 0.000 0.450 69 V N -0.518 119.418 119.914 0.037 0.000 3.398 69 V HA 0.098 4.218 4.120 -0.000 0.000 0.298 69 V C 0.585 176.784 176.094 0.176 0.000 1.496 69 V CA -0.127 62.245 62.300 0.119 0.000 1.044 69 V CB 0.458 32.361 31.823 0.133 0.000 0.880 69 V HN 0.023 nan 8.190 nan 0.000 0.443 70 K N 3.961 124.412 120.400 0.086 0.000 2.336 70 K HA 0.183 4.503 4.320 -0.000 0.000 0.290 70 K C -2.386 174.282 176.600 0.113 0.000 1.067 70 K CA -1.400 54.929 56.287 0.070 0.000 0.962 70 K CB 0.617 33.126 32.500 0.016 0.000 1.008 70 K HN 0.206 nan 8.250 nan 0.000 0.467 71 P HA 0.003 nan 4.420 nan 0.000 0.269 71 P C 0.068 177.432 177.300 0.107 0.000 1.263 71 P CA -0.054 63.166 63.100 0.200 0.000 0.813 71 P CB 1.156 33.076 31.700 0.367 0.000 0.868 72 R N 4.674 125.221 120.500 0.078 0.000 2.103 72 R HA -0.020 4.320 4.340 -0.000 0.000 0.242 72 R C 0.654 176.987 176.300 0.054 0.000 1.142 72 R CA 1.806 57.937 56.100 0.052 0.000 0.960 72 R CB -0.237 30.088 30.300 0.041 0.000 0.858 72 R HN 0.497 nan 8.270 nan 0.000 0.439 73 M N -0.719 118.923 119.600 0.069 0.000 2.465 73 M HA 0.251 4.731 4.480 -0.000 0.000 0.284 73 M C -1.405 174.950 176.300 0.092 0.000 1.212 73 M CA -0.766 54.576 55.300 0.070 0.000 0.910 73 M CB 3.064 35.699 32.600 0.058 0.000 1.725 73 M HN 0.163 nan 8.290 nan 0.000 0.477 74 E N 0.593 120.850 120.200 0.096 0.000 2.445 74 E HA 0.762 5.112 4.350 -0.000 0.000 0.273 74 E C -1.332 175.331 176.600 0.105 0.000 0.961 74 E CA -1.129 55.338 56.400 0.112 0.000 0.807 74 E CB 2.025 31.809 29.700 0.141 0.000 1.362 74 E HN 0.442 nan 8.360 nan 0.000 0.453 75 V N -0.846 119.131 119.914 0.104 0.000 2.347 75 V HA 0.614 4.734 4.120 -0.000 0.000 0.280 75 V C -0.470 175.690 176.094 0.110 0.000 1.021 75 V CA -0.864 61.496 62.300 0.101 0.000 0.847 75 V CB 0.772 32.638 31.823 0.073 0.000 0.990 75 V HN 0.594 nan 8.190 nan 0.000 0.444 76 R N 2.959 123.545 120.500 0.143 0.000 2.338 76 R HA 0.516 4.856 4.340 -0.000 0.000 0.317 76 R C 0.057 176.430 176.300 0.121 0.000 0.968 76 R CA -0.342 55.856 56.100 0.163 0.000 0.849 76 R CB 1.897 32.357 30.300 0.266 0.000 1.128 76 R HN 0.826 nan 8.270 nan 0.000 0.448 77 S N 2.558 118.296 115.700 0.064 0.000 2.465 77 S HA 0.161 4.631 4.470 -0.000 0.000 0.280 77 S C -0.092 174.464 174.600 -0.074 0.000 1.232 77 S CA -0.298 57.901 58.200 -0.001 0.000 1.066 77 S CB 0.133 63.327 63.200 -0.010 0.000 0.929 77 S HN 0.400 nan 8.310 nan 0.000 0.494 78 R N 2.963 123.374 120.500 -0.148 0.000 2.856 78 R HA 0.582 4.922 4.340 -0.000 0.000 0.258 78 R C -0.717 175.416 176.300 -0.278 0.000 1.066 78 R CA -0.778 55.117 56.100 -0.341 0.000 1.045 78 R CB 0.719 30.673 30.300 -0.576 0.000 1.178 78 R HN 0.507 nan 8.270 nan 0.000 0.499 79 R N 0.850 121.145 120.500 -0.341 0.000 2.732 79 R HA 0.440 4.780 4.340 -0.000 0.000 0.278 79 R C -0.310 175.803 176.300 -0.311 0.000 0.976 79 R CA -0.142 55.786 56.100 -0.287 0.000 0.963 79 R CB 1.729 31.888 30.300 -0.235 0.000 1.150 79 R HN 0.585 nan 8.270 nan 0.000 0.478 80 V N -1.969 117.760 119.914 -0.310 0.000 3.443 80 V HA 0.417 4.537 4.120 -0.000 0.000 0.277 80 V C 0.511 176.463 176.094 -0.238 0.000 1.648 80 V CA 0.269 62.390 62.300 -0.297 0.000 1.058 80 V CB 0.055 31.674 31.823 -0.340 0.000 0.877 80 V HN 0.950 nan 8.190 nan 0.000 0.417 81 G N -0.256 108.402 108.800 -0.237 0.000 2.692 81 G HA2 0.396 4.356 3.960 -0.000 0.000 0.686 81 G HA3 0.396 4.356 3.960 -0.000 0.000 0.686 81 G C 0.917 175.704 174.900 -0.188 0.000 1.243 81 G CA 0.177 45.172 45.100 -0.175 0.000 0.782 81 G HN 1.946 nan 8.290 nan 0.000 0.625 82 G N -0.569 108.150 108.800 -0.135 0.000 2.451 82 G HA2 0.286 4.246 3.960 -0.000 0.000 0.253 82 G HA3 0.286 4.246 3.960 -0.000 0.000 0.253 82 G C 1.049 175.862 174.900 -0.146 0.000 1.033 82 G CA 1.897 46.932 45.100 -0.109 0.000 0.633 82 G HN 2.962 nan 8.290 nan 0.000 0.537 83 A N -0.927 121.728 122.820 -0.275 0.000 2.577 83 A HA 0.646 4.966 4.320 -0.000 0.000 0.297 83 A C -0.722 176.580 177.584 -0.471 0.000 1.060 83 A CA -0.234 51.595 52.037 -0.346 0.000 0.697 83 A CB 0.758 19.523 19.000 -0.392 0.000 1.281 83 A HN 0.328 nan 8.150 nan 0.000 0.402 84 N N 2.199 120.736 118.700 -0.272 0.000 3.234 84 N HA 0.211 4.951 4.740 -0.000 0.000 0.272 84 N C -0.721 174.723 175.510 -0.111 0.000 1.254 84 N CA 0.200 53.126 53.050 -0.207 0.000 1.087 84 N CB 0.006 38.420 38.487 -0.121 0.000 1.356 84 N HN 0.688 nan 8.380 nan 0.000 0.511 85 Y N 0.743 120.953 120.300 -0.149 0.000 2.709 85 Y HA -0.111 4.439 4.550 0.000 0.000 0.348 85 Y C 1.210 176.964 175.900 -0.243 0.000 1.267 85 Y CA -0.154 57.778 58.100 -0.280 0.000 1.486 85 Y CB 0.690 39.014 38.460 -0.227 0.000 1.356 85 Y HN 0.149 nan 8.280 nan 0.000 0.639 86 Q N 1.875 121.589 119.800 -0.144 0.000 2.644 86 Q HA 0.265 4.605 4.340 -0.000 0.000 0.245 86 Q C -1.050 174.927 176.000 -0.038 0.000 1.064 86 Q CA -0.527 55.233 55.803 -0.071 0.000 0.860 86 Q CB 1.116 29.817 28.738 -0.060 0.000 1.145 86 Q HN 0.380 nan 8.270 nan 0.000 0.515 87 V N 4.218 124.160 119.914 0.046 0.000 2.673 87 V HA 0.098 4.218 4.120 -0.000 0.000 0.303 87 V C -1.724 174.458 176.094 0.145 0.000 1.046 87 V CA -0.584 61.795 62.300 0.132 0.000 1.126 87 V CB 0.199 32.150 31.823 0.214 0.000 0.934 87 V HN 0.530 nan 8.190 nan 0.000 0.487 88 P HA 0.651 nan 4.420 nan 0.000 0.296 88 P C -1.066 176.312 177.300 0.130 0.000 1.310 88 P CA -0.692 62.483 63.100 0.124 0.000 0.900 88 P CB 2.008 33.770 31.700 0.104 0.000 1.111 89 M N -1.355 118.311 119.600 0.110 0.000 2.895 89 M HA 0.446 4.926 4.480 -0.000 0.000 0.271 89 M C -1.026 175.311 176.300 0.061 0.000 1.174 89 M CA -0.966 54.387 55.300 0.088 0.000 0.816 89 M CB 1.634 34.293 32.600 0.097 0.000 1.647 89 M HN 0.071 nan 8.290 nan 0.000 0.506 90 E N 0.844 121.067 120.200 0.038 0.000 2.422 90 E HA 0.369 4.719 4.350 -0.000 0.000 0.260 90 E C -0.930 175.678 176.600 0.014 0.000 1.108 90 E CA -0.369 56.046 56.400 0.025 0.000 0.943 90 E CB 0.989 30.696 29.700 0.011 0.000 0.961 90 E HN 0.387 nan 8.360 nan 0.000 0.443 91 V N 1.992 121.913 119.914 0.012 0.000 2.378 91 V HA 0.092 4.212 4.120 -0.000 0.000 0.288 91 V C 0.182 176.265 176.094 -0.018 0.000 1.016 91 V CA -0.737 61.562 62.300 -0.001 0.000 0.840 91 V CB 1.458 33.287 31.823 0.009 0.000 0.994 91 V HN 0.683 nan 8.190 nan 0.000 0.431 92 S N 7.751 123.431 115.700 -0.033 0.000 2.573 92 S HA 0.065 4.535 4.470 -0.000 0.000 0.297 92 S C -0.440 174.138 174.600 -0.036 0.000 1.280 92 S CA -0.404 57.774 58.200 -0.037 0.000 1.061 92 S CB 0.748 63.920 63.200 -0.047 0.000 0.812 92 S HN 0.714 nan 8.310 nan 0.000 0.500 93 P HA -0.213 nan 4.420 nan 0.000 0.217 93 P C 1.247 178.523 177.300 -0.040 0.000 1.151 93 P CA 1.395 64.478 63.100 -0.029 0.000 0.849 93 P CB 0.058 31.746 31.700 -0.021 0.000 0.787 94 R N -0.229 120.247 120.500 -0.041 0.000 2.103 94 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 94 R C 2.824 179.083 176.300 -0.068 0.000 1.132 94 R CA 2.031 58.103 56.100 -0.047 0.000 0.925 94 R CB -0.701 29.572 30.300 -0.044 0.000 0.842 94 R HN 0.100 nan 8.270 nan 0.000 0.430 95 R N 0.831 121.287 120.500 -0.072 0.000 2.091 95 R HA -0.225 4.115 4.340 -0.000 0.000 0.238 95 R C 2.350 178.570 176.300 -0.134 0.000 1.136 95 R CA 1.978 58.019 56.100 -0.099 0.000 0.959 95 R CB -0.167 30.087 30.300 -0.077 0.000 0.856 95 R HN 0.280 nan 8.270 nan 0.000 0.437 96 Q N 0.028 119.771 119.800 -0.096 0.000 2.152 96 Q HA -0.281 4.059 4.340 -0.000 0.000 0.206 96 Q C 2.086 178.013 176.000 -0.121 0.000 0.985 96 Q CA 2.180 57.928 55.803 -0.092 0.000 0.863 96 Q CB 0.038 28.750 28.738 -0.043 0.000 0.904 96 Q HN 0.489 nan 8.270 nan 0.000 0.422 97 Q N -0.927 118.812 119.800 -0.102 0.000 2.008 97 Q HA -0.107 4.233 4.340 -0.000 0.000 0.196 97 Q C 2.110 178.030 176.000 -0.134 0.000 0.973 97 Q CA 1.504 57.250 55.803 -0.095 0.000 0.826 97 Q CB 0.032 28.737 28.738 -0.055 0.000 0.894 97 Q HN 0.311 nan 8.270 nan 0.000 0.439 98 S N 1.294 116.911 115.700 -0.138 0.000 2.372 98 S HA -0.235 4.235 4.470 -0.000 0.000 0.227 98 S C 1.918 176.351 174.600 -0.278 0.000 1.044 98 S CA 1.607 59.710 58.200 -0.161 0.000 1.050 98 S CB -0.536 62.579 63.200 -0.142 0.000 0.901 98 S HN 0.323 nan 8.310 nan 0.000 0.447 99 L N 1.266 122.230 121.223 -0.431 0.000 1.948 99 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 99 L C 2.908 179.267 176.870 -0.851 0.000 1.074 99 L CA 1.356 55.661 54.840 -0.891 0.000 0.753 99 L CB -1.038 40.314 42.059 -1.178 0.000 0.888 99 L HN 0.350 nan 8.230 nan 0.000 0.432 100 A N 0.368 122.887 122.820 -0.503 0.000 1.881 100 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 100 A C 2.268 179.823 177.584 -0.048 0.000 1.215 100 A CA 2.292 54.257 52.037 -0.121 0.000 0.648 100 A CB -1.190 17.771 19.000 -0.065 0.000 0.832 100 A HN 0.386 nan 8.150 nan 0.000 0.455 101 L N -1.277 119.904 121.223 -0.070 0.000 1.978 101 L HA -0.303 4.037 4.340 -0.000 0.000 0.218 101 L C 2.856 179.774 176.870 0.080 0.000 1.075 101 L CA 2.307 57.186 54.840 0.065 0.000 0.767 101 L CB -0.591 41.498 42.059 0.049 0.000 0.890 101 L HN 0.544 nan 8.230 nan 0.000 0.434 102 R N -0.581 119.876 120.500 -0.071 0.000 2.088 102 R HA -0.226 4.114 4.340 -0.000 0.000 0.232 102 R C 2.321 178.673 176.300 0.087 0.000 1.136 102 R CA 2.198 58.259 56.100 -0.065 0.000 0.926 102 R CB -0.420 29.766 30.300 -0.190 0.000 0.837 102 R HN 0.315 nan 8.270 nan 0.000 0.429 103 W N 0.939 122.255 121.300 0.027 0.000 2.304 103 W HA -0.252 4.408 4.660 0.000 0.000 0.315 103 W C 2.132 178.679 176.519 0.048 0.000 1.233 103 W CA 0.600 57.961 57.345 0.026 0.000 1.261 103 W CB -1.117 28.353 29.460 0.017 0.000 1.150 103 W HN 0.227 nan 8.180 nan 0.000 0.494 104 L N -0.183 121.229 121.223 0.314 0.000 1.978 104 L HA -0.251 4.089 4.340 -0.000 0.000 0.218 104 L C 2.362 179.380 176.870 0.247 0.000 1.075 104 L CA 1.822 56.821 54.840 0.265 0.000 0.767 104 L CB -1.913 40.329 42.059 0.306 0.000 0.890 104 L HN -0.109 nan 8.230 nan 0.000 0.434 105 V N -0.214 119.824 119.914 0.207 0.000 2.231 105 V HA -0.372 3.748 4.120 -0.000 0.000 0.250 105 V C 2.608 178.750 176.094 0.080 0.000 1.058 105 V CA 1.927 64.265 62.300 0.063 0.000 1.022 105 V CB -0.781 30.994 31.823 -0.080 0.000 0.640 105 V HN 0.524 nan 8.190 nan 0.000 0.445 106 Q N 0.010 119.872 119.800 0.104 0.000 1.956 106 Q HA -0.279 4.061 4.340 -0.000 0.000 0.208 106 Q C 2.471 178.524 176.000 0.088 0.000 0.998 106 Q CA 2.070 57.932 55.803 0.099 0.000 0.855 106 Q CB -0.659 28.169 28.738 0.149 0.000 0.928 106 Q HN 0.649 nan 8.270 nan 0.000 0.418 107 A N 1.188 124.070 122.820 0.103 0.000 1.971 107 A HA -0.285 4.035 4.320 -0.000 0.000 0.222 107 A C 2.318 179.947 177.584 0.075 0.000 1.182 107 A CA 2.139 54.219 52.037 0.072 0.000 0.649 107 A CB -1.029 18.014 19.000 0.072 0.000 0.818 107 A HN 0.487 nan 8.150 nan 0.000 0.458 108 A N 0.084 122.963 122.820 0.098 0.000 1.877 108 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 108 A C 1.672 179.297 177.584 0.069 0.000 1.186 108 A CA 1.473 53.569 52.037 0.098 0.000 0.620 108 A CB -0.587 18.491 19.000 0.129 0.000 0.822 108 A HN 0.588 nan 8.150 nan 0.000 0.443 109 N N -0.033 118.701 118.700 0.056 0.000 2.567 109 N HA -0.054 4.686 4.740 -0.000 0.000 0.195 109 N C 1.154 176.684 175.510 0.034 0.000 1.242 109 N CA 0.694 53.766 53.050 0.037 0.000 0.884 109 N CB 0.063 38.566 38.487 0.026 0.000 1.007 109 N HN 0.708 nan 8.380 nan 0.000 0.450 110 Q N -0.204 119.619 119.800 0.039 0.000 2.431 110 Q HA 0.169 4.509 4.340 -0.000 0.000 0.244 110 Q C 0.153 176.172 176.000 0.032 0.000 0.880 110 Q CA -0.153 55.669 55.803 0.030 0.000 0.954 110 Q CB 0.629 29.382 28.738 0.026 0.000 1.105 110 Q HN 0.183 nan 8.270 nan 0.000 0.558 111 R N 2.805 123.331 120.500 0.043 0.000 2.640 111 R HA -0.025 4.315 4.340 -0.000 0.000 0.270 111 R C -1.611 174.715 176.300 0.044 0.000 1.024 111 R CA -0.531 55.599 56.100 0.050 0.000 1.085 111 R CB 0.070 30.415 30.300 0.074 0.000 0.963 111 R HN 0.089 nan 8.270 nan 0.000 0.426 112 P HA -0.134 nan 4.420 nan 0.000 0.231 112 P C -0.705 176.617 177.300 0.038 0.000 1.158 112 P CA 0.865 63.987 63.100 0.036 0.000 0.763 112 P CB 0.164 31.884 31.700 0.033 0.000 0.805 113 E N 1.127 121.355 120.200 0.048 0.000 2.415 113 E HA -0.024 4.326 4.350 -0.000 0.000 0.263 113 E C 1.247 177.858 176.600 0.019 0.000 0.995 113 E CA 0.011 56.432 56.400 0.034 0.000 0.915 113 E CB 0.631 30.346 29.700 0.025 0.000 0.951 113 E HN 0.241 nan 8.360 nan 0.000 0.449 114 R N 2.630 123.137 120.500 0.012 0.000 2.066 114 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 114 R C 0.899 177.201 176.300 0.004 0.000 1.131 114 R CA 0.835 56.941 56.100 0.009 0.000 0.955 114 R CB -0.409 29.896 30.300 0.008 0.000 0.851 114 R HN 0.428 nan 8.270 nan 0.000 0.432 115 R N 0.410 120.908 120.500 -0.004 0.000 2.679 115 R HA 0.255 4.595 4.340 -0.000 0.000 0.269 115 R C 1.246 177.543 176.300 -0.006 0.000 1.076 115 R CA 0.114 56.210 56.100 -0.007 0.000 1.160 115 R CB 0.447 30.737 30.300 -0.017 0.000 1.054 115 R HN 0.121 nan 8.270 nan 0.000 0.507 116 A N 1.782 124.603 122.820 0.001 0.000 1.824 116 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 116 A C 2.193 179.787 177.584 0.016 0.000 1.244 116 A CA 1.314 53.358 52.037 0.011 0.000 0.604 116 A CB -1.246 17.763 19.000 0.015 0.000 0.900 116 A HN 0.818 nan 8.150 nan 0.000 0.455 117 A N -0.087 122.745 122.820 0.020 0.000 1.954 117 A HA -0.201 4.119 4.320 -0.000 0.000 0.222 117 A C 2.354 179.930 177.584 -0.012 0.000 1.199 117 A CA 3.378 55.432 52.037 0.027 0.000 0.657 117 A CB -1.788 17.223 19.000 0.018 0.000 0.823 117 A HN 1.344 nan 8.150 nan 0.000 0.463 118 V N -1.758 118.115 119.914 -0.070 0.000 2.282 118 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 118 V C 2.291 178.271 176.094 -0.191 0.000 1.057 118 V CA 2.230 64.409 62.300 -0.203 0.000 1.032 118 V CB -1.135 30.560 31.823 -0.213 0.000 0.645 118 V HN 0.601 nan 8.190 nan 0.000 0.447 119 R N 0.225 120.696 120.500 -0.049 0.000 2.070 119 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 119 R C 2.499 178.858 176.300 0.099 0.000 1.138 119 R CA 1.984 58.109 56.100 0.041 0.000 0.936 119 R CB -0.702 29.629 30.300 0.052 0.000 0.839 119 R HN 0.440 nan 8.270 nan 0.000 0.429 120 I N 1.398 122.036 120.570 0.114 0.000 2.113 120 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 120 I C 2.687 178.920 176.117 0.194 0.000 1.064 120 I CA 1.742 63.166 61.300 0.206 0.000 1.320 120 I CB -1.578 36.579 38.000 0.260 0.000 1.028 120 I HN 0.202 nan 8.210 nan 0.000 0.406 121 A N 0.416 123.307 122.820 0.118 0.000 1.841 121 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 121 A C 2.263 179.951 177.584 0.174 0.000 1.199 121 A CA 1.984 54.081 52.037 0.100 0.000 0.621 121 A CB -1.497 17.515 19.000 0.019 0.000 0.835 121 A HN 0.527 nan 8.150 nan 0.000 0.445 122 H N -1.498 117.606 119.070 0.057 0.000 2.353 122 H HA -0.190 4.366 4.556 -0.000 0.000 0.298 122 H C 2.291 177.648 175.328 0.048 0.000 1.103 122 H CA 1.441 57.516 56.048 0.045 0.000 1.293 122 H CB 0.116 29.902 29.762 0.039 0.000 1.372 122 H HN 0.624 nan 8.280 nan 0.000 0.501 123 E N 1.236 121.557 120.200 0.203 0.000 2.077 123 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 123 E C 2.155 178.817 176.600 0.103 0.000 0.989 123 E CA 0.879 57.362 56.400 0.138 0.000 0.800 123 E CB -0.325 29.465 29.700 0.151 0.000 0.746 123 E HN 0.386 nan 8.360 nan 0.000 0.452 124 L N -0.333 120.958 121.223 0.113 0.000 2.046 124 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 124 L C 2.619 179.512 176.870 0.039 0.000 1.077 124 L CA 1.582 56.455 54.840 0.054 0.000 0.747 124 L CB -0.369 41.733 42.059 0.073 0.000 0.896 124 L HN 0.250 nan 8.230 nan 0.000 0.432 125 M N -0.828 118.811 119.600 0.065 0.000 2.065 125 M HA -0.233 4.247 4.480 -0.000 0.000 0.259 125 M C 1.846 178.156 176.300 0.018 0.000 1.069 125 M CA 1.679 57.005 55.300 0.043 0.000 1.110 125 M CB -0.705 31.929 32.600 0.057 0.000 1.328 125 M HN 0.158 nan 8.290 nan 0.000 0.405 126 D N 0.782 121.192 120.400 0.018 0.000 2.123 126 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 126 D C 2.060 178.361 176.300 0.002 0.000 0.992 126 D CA 1.754 55.755 54.000 0.001 0.000 0.833 126 D CB -0.357 40.446 40.800 0.004 0.000 0.954 126 D HN 0.370 nan 8.370 nan 0.000 0.455 127 A N 1.207 124.032 122.820 0.007 0.000 1.845 127 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 127 A C 2.352 179.926 177.584 -0.016 0.000 1.195 127 A CA 2.569 54.604 52.037 -0.004 0.000 0.616 127 A CB -1.117 17.876 19.000 -0.010 0.000 0.832 127 A HN 0.226 nan 8.150 nan 0.000 0.443 128 A N -0.326 122.481 122.820 -0.022 0.000 1.884 128 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 128 A C 2.077 179.655 177.584 -0.010 0.000 1.197 128 A CA 2.257 54.281 52.037 -0.021 0.000 0.637 128 A CB -0.827 18.167 19.000 -0.010 0.000 0.827 128 A HN 0.718 nan 8.150 nan 0.000 0.450 129 E N -1.084 119.113 120.200 -0.005 0.000 2.097 129 E HA 0.006 4.356 4.350 -0.000 0.000 0.196 129 E C 0.930 177.526 176.600 -0.007 0.000 1.000 129 E CA 1.079 57.477 56.400 -0.005 0.000 0.804 129 E CB -0.270 29.425 29.700 -0.007 0.000 0.740 129 E HN 1.017 nan 8.360 nan 0.000 0.454 130 G N 0.861 109.656 108.800 -0.008 0.000 2.798 130 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.167 130 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.167 130 G C -0.060 174.834 174.900 -0.010 0.000 1.082 130 G CA 0.084 45.179 45.100 -0.008 0.000 0.905 130 G HN 0.349 nan 8.290 nan 0.000 0.514 131 K N -0.872 119.522 120.400 -0.011 0.000 3.361 131 K HA 0.423 4.743 4.320 -0.000 0.000 0.150 131 K C 0.449 177.041 176.600 -0.013 0.000 0.968 131 K CA -0.141 56.137 56.287 -0.014 0.000 0.987 131 K CB 0.028 32.518 32.500 -0.016 0.000 0.646 131 K HN 1.144 nan 8.250 nan 0.000 0.392 132 G N -0.450 108.345 108.800 -0.008 0.000 2.461 132 G HA2 0.472 4.432 3.960 -0.000 0.000 0.329 132 G HA3 0.472 4.432 3.960 -0.000 0.000 0.329 132 G C 0.893 175.786 174.900 -0.012 0.000 1.170 132 G CA -0.454 44.647 45.100 0.000 0.000 0.935 132 G HN 0.190 nan 8.290 nan 0.000 0.492 133 G N 0.111 108.905 108.800 -0.009 0.000 2.485 133 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.221 133 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.221 133 G C 1.865 176.731 174.900 -0.057 0.000 1.115 133 G CA 1.786 46.866 45.100 -0.033 0.000 0.751 133 G HN 0.945 nan 8.290 nan 0.000 0.567 134 A N 0.140 122.954 122.820 -0.010 0.000 1.902 134 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 134 A C 2.580 180.146 177.584 -0.031 0.000 1.181 134 A CA 1.887 53.933 52.037 0.016 0.000 0.623 134 A CB -0.514 18.547 19.000 0.102 0.000 0.818 134 A HN 0.294 nan 8.150 nan 0.000 0.443 135 V N 0.538 120.439 119.914 -0.022 0.000 2.548 135 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 135 V C 2.534 178.576 176.094 -0.085 0.000 1.055 135 V CA 1.943 64.225 62.300 -0.030 0.000 1.065 135 V CB -0.657 31.157 31.823 -0.015 0.000 0.681 135 V HN 0.551 nan 8.190 nan 0.000 0.462 136 K N 1.037 121.380 120.400 -0.096 0.000 2.020 136 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 136 K C 2.138 178.620 176.600 -0.195 0.000 1.050 136 K CA 1.704 57.922 56.287 -0.114 0.000 0.929 136 K CB -0.310 32.133 32.500 -0.095 0.000 0.714 136 K HN 0.306 nan 8.250 nan 0.000 0.443 137 K N 0.931 121.146 120.400 -0.308 0.000 2.280 137 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 137 K C 2.131 178.329 176.600 -0.670 0.000 1.047 137 K CA 0.843 56.792 56.287 -0.563 0.000 0.942 137 K CB 0.019 31.974 32.500 -0.908 0.000 0.739 137 K HN 0.242 nan 8.250 nan 0.000 0.457 138 K N 1.520 121.675 120.400 -0.409 0.000 1.975 138 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 138 K C 1.688 178.221 176.600 -0.112 0.000 1.041 138 K CA 1.301 57.471 56.287 -0.195 0.000 0.942 138 K CB 0.039 32.542 32.500 0.005 0.000 0.729 138 K HN 0.030 nan 8.250 nan 0.000 0.439 139 E N 0.635 120.785 120.200 -0.083 0.000 2.118 139 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 139 E C 1.744 178.304 176.600 -0.066 0.000 0.992 139 E CA 1.596 57.965 56.400 -0.052 0.000 0.804 139 E CB -0.141 29.533 29.700 -0.044 0.000 0.741 139 E HN 0.397 nan 8.360 nan 0.000 0.458 140 D N -0.119 120.215 120.400 -0.110 0.000 2.182 140 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 140 D C 1.722 177.972 176.300 -0.084 0.000 0.986 140 D CA 0.752 54.690 54.000 -0.104 0.000 0.847 140 D CB 0.244 40.956 40.800 -0.147 0.000 0.942 140 D HN -0.026 nan 8.370 nan 0.000 0.467 141 V N 0.279 120.133 119.914 -0.099 0.000 2.599 141 V HA -0.063 4.057 4.120 -0.000 0.000 0.245 141 V C 2.034 178.138 176.094 0.018 0.000 1.046 141 V CA 1.173 63.455 62.300 -0.030 0.000 1.065 141 V CB -0.323 31.501 31.823 0.001 0.000 0.703 141 V HN 0.208 nan 8.190 nan 0.000 0.464 142 E N 0.061 120.270 120.200 0.015 0.000 2.265 142 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 142 E C 2.313 178.925 176.600 0.021 0.000 0.996 142 E CA 0.695 57.113 56.400 0.031 0.000 0.832 142 E CB -0.100 29.617 29.700 0.028 0.000 0.756 142 E HN 0.479 nan 8.360 nan 0.000 0.491 143 R N 0.102 120.605 120.500 0.005 0.000 2.090 143 R HA 0.007 4.347 4.340 -0.000 0.000 0.228 143 R C 2.168 178.477 176.300 0.015 0.000 1.110 143 R CA 0.732 56.835 56.100 0.005 0.000 0.973 143 R CB 0.040 30.335 30.300 -0.009 0.000 0.869 143 R HN 0.120 nan 8.270 nan 0.000 0.440 144 M N 0.250 119.860 119.600 0.017 0.000 2.346 144 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 144 M C 1.028 177.354 176.300 0.043 0.000 1.064 144 M CA 0.848 56.164 55.300 0.028 0.000 1.083 144 M CB -0.890 31.727 32.600 0.029 0.000 1.399 144 M HN 0.039 nan 8.290 nan 0.000 0.435 145 A N -0.919 121.929 122.820 0.046 0.000 2.263 145 A HA 0.519 4.839 4.320 -0.000 0.000 0.318 145 A C 1.184 178.795 177.584 0.045 0.000 1.111 145 A CA -0.290 51.781 52.037 0.057 0.000 0.901 145 A CB 1.083 20.120 19.000 0.061 0.000 1.280 145 A HN 0.375 nan 8.150 nan 0.000 0.503 146 E N -2.590 117.638 120.200 0.046 0.000 4.976 146 E HA -0.324 4.026 4.350 -0.000 0.000 0.222 146 E C 1.440 178.056 176.600 0.025 0.000 0.944 146 E CA 2.040 58.458 56.400 0.029 0.000 1.778 146 E CB -1.719 27.994 29.700 0.021 0.000 1.790 146 E HN 1.046 nan 8.360 nan 0.000 0.404 147 A N 0.350 123.192 122.820 0.036 0.000 1.930 147 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 147 A C 1.542 179.164 177.584 0.062 0.000 1.176 147 A CA 1.351 53.410 52.037 0.036 0.000 0.632 147 A CB -0.233 18.790 19.000 0.038 0.000 0.819 147 A HN 0.360 nan 8.150 nan 0.000 0.445 148 N N -0.883 117.878 118.700 0.102 0.000 2.251 148 N HA 0.074 4.814 4.740 -0.000 0.000 0.217 148 N C 1.151 176.754 175.510 0.154 0.000 1.124 148 N CA -0.194 52.981 53.050 0.208 0.000 0.843 148 N CB 0.211 38.838 38.487 0.232 0.000 1.024 148 N HN 0.419 nan 8.380 nan 0.000 0.501 149 R N 1.330 121.866 120.500 0.060 0.000 2.355 149 R HA -0.082 4.258 4.340 -0.000 0.000 0.219 149 R C 1.798 178.086 176.300 -0.020 0.000 1.107 149 R CA 0.766 56.885 56.100 0.032 0.000 1.021 149 R CB 0.003 30.308 30.300 0.008 0.000 0.852 149 R HN 0.196 nan 8.270 nan 0.000 0.475 150 A N 0.159 122.922 122.820 -0.094 0.000 1.855 150 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 150 A C 1.231 178.626 177.584 -0.316 0.000 1.191 150 A CA 1.064 52.912 52.037 -0.314 0.000 0.613 150 A CB -0.489 18.166 19.000 -0.576 0.000 0.829 150 A HN 0.509 nan 8.150 nan 0.000 0.442 151 Y N -0.496 119.724 120.300 -0.132 0.000 2.466 151 Y HA 0.439 4.989 4.550 -0.000 0.000 0.272 151 Y C 2.318 178.070 175.900 -0.248 0.000 1.169 151 Y CA -0.320 57.593 58.100 -0.310 0.000 1.285 151 Y CB -0.769 37.459 38.460 -0.387 0.000 1.078 151 Y HN 0.274 nan 8.280 nan 0.000 0.523 152 A N 0.674 123.563 122.820 0.114 0.000 2.194 152 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 152 A C 1.509 179.163 177.584 0.116 0.000 1.162 152 A CA 1.550 53.656 52.037 0.115 0.000 0.674 152 A CB -1.175 17.885 19.000 0.099 0.000 0.789 152 A HN 0.671 nan 8.150 nan 0.000 0.470 153 H N -3.059 115.965 119.070 -0.077 0.000 2.749 153 H HA 0.191 4.747 4.556 -0.000 0.000 0.306 153 H C 0.005 175.466 175.328 0.221 0.000 1.091 153 H CA -0.126 55.926 56.048 0.006 0.000 1.180 153 H CB -1.050 28.674 29.762 -0.063 0.000 1.349 153 H HN 0.713 nan 8.280 nan 0.000 0.570 154 Y N 0.160 120.404 120.300 -0.094 0.000 2.717 154 Y HA 0.225 4.775 4.550 0.000 0.000 0.250 154 Y C 1.517 177.505 175.900 0.147 0.000 1.149 154 Y CA -0.734 57.336 58.100 -0.050 0.000 1.211 154 Y CB 0.616 39.019 38.460 -0.096 0.000 1.289 154 Y HN 0.135 nan 8.280 nan 0.000 0.552 155 R N 1.192 121.879 120.500 0.311 0.000 2.293 155 R HA -0.279 4.061 4.340 -0.000 0.000 0.270 155 R C 0.696 177.237 176.300 0.402 0.000 1.192 155 R CA 1.922 58.205 56.100 0.305 0.000 1.017 155 R CB -0.593 29.810 30.300 0.172 0.000 0.887 155 R HN 0.545 nan 8.270 nan 0.000 0.480 156 W N 0.000 121.340 121.300 0.066 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.366 57.345 0.035 0.000 1.226 156 W CB 0.000 29.472 29.460 0.020 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535