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 2f4v_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 0.000 177.572 177.584 -0.019 0.000 1.274 2 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 2 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 3 R N 0.129 120.621 120.500 -0.014 0.000 2.300 3 R HA 0.131 4.471 4.340 -0.000 0.000 0.199 3 R C 1.639 177.933 176.300 -0.010 0.000 0.920 3 R CA 1.017 57.110 56.100 -0.011 0.000 1.046 3 R CB 0.147 30.443 30.300 -0.006 0.000 0.984 3 R HN 0.739 nan 8.270 nan 0.000 0.493 4 R N -0.535 119.958 120.500 -0.011 0.000 1.792 4 R HA 0.281 4.621 4.340 -0.000 0.000 0.139 4 R C 0.229 176.523 176.300 -0.011 0.000 2.091 4 R CA -0.601 55.493 56.100 -0.009 0.000 1.697 4 R CB -0.333 29.963 30.300 -0.008 0.000 1.340 4 R HN -0.137 nan 8.270 nan 0.000 0.481 5 R N 1.689 122.182 120.500 -0.012 0.000 2.643 5 R HA 0.110 4.450 4.340 -0.000 0.000 0.270 5 R C 0.841 177.131 176.300 -0.017 0.000 1.061 5 R CA -0.024 56.068 56.100 -0.013 0.000 1.107 5 R CB 0.471 30.764 30.300 -0.011 0.000 0.999 5 R HN 0.277 nan 8.270 nan 0.000 0.460 6 R N 2.153 122.642 120.500 -0.018 0.000 2.346 6 R HA 0.026 4.366 4.340 -0.000 0.000 0.208 6 R C -0.514 175.771 176.300 -0.025 0.000 1.052 6 R CA 0.677 56.763 56.100 -0.022 0.000 1.116 6 R CB -0.423 29.864 30.300 -0.021 0.000 1.003 6 R HN 0.803 nan 8.270 nan 0.000 0.482 7 A N 1.520 124.327 122.820 -0.022 0.000 2.121 7 A HA -0.228 4.092 4.320 -0.000 0.000 0.507 7 A C -0.521 177.050 177.584 -0.022 0.000 1.138 7 A CA 0.855 52.878 52.037 -0.023 0.000 1.392 7 A CB -0.385 18.599 19.000 -0.027 0.000 2.469 7 A HN 0.634 nan 8.150 nan 0.000 0.423 8 E N 1.346 121.535 120.200 -0.019 0.000 2.338 8 E HA 0.450 4.800 4.350 -0.000 0.000 0.272 8 E C 0.150 176.738 176.600 -0.021 0.000 1.029 8 E CA -0.443 55.946 56.400 -0.018 0.000 0.872 8 E CB 0.611 30.303 29.700 -0.015 0.000 1.015 8 E HN 0.970 nan 8.360 nan 0.000 0.417 9 V N 3.025 122.926 119.914 -0.021 0.000 2.442 9 V HA -0.087 4.033 4.120 -0.000 0.000 0.272 9 V C 0.911 176.993 176.094 -0.019 0.000 0.989 9 V CA 0.151 62.437 62.300 -0.022 0.000 1.123 9 V CB -0.889 30.921 31.823 -0.021 0.000 1.008 9 V HN 0.596 nan 8.190 nan 0.000 0.469 10 R N 3.557 124.045 120.500 -0.021 0.000 2.488 10 R HA 0.031 4.371 4.340 -0.000 0.000 0.317 10 R C 0.177 176.466 176.300 -0.017 0.000 0.941 10 R CA 0.244 56.333 56.100 -0.019 0.000 1.076 10 R CB 0.179 30.467 30.300 -0.021 0.000 0.917 10 R HN 0.737 nan 8.270 nan 0.000 0.407 11 Q N 2.639 122.431 119.800 -0.013 0.000 2.222 11 Q HA 0.393 4.733 4.340 -0.000 0.000 0.252 11 Q C -0.816 175.178 176.000 -0.010 0.000 0.926 11 Q CA -0.457 55.339 55.803 -0.012 0.000 0.899 11 Q CB 1.363 30.096 28.738 -0.009 0.000 1.250 11 Q HN 0.392 nan 8.270 nan 0.000 0.441 12 L N 0.634 121.852 121.223 -0.009 0.000 2.304 12 L HA 0.454 4.794 4.340 -0.000 0.000 0.268 12 L C -0.360 176.509 176.870 -0.002 0.000 1.010 12 L CA -1.088 53.747 54.840 -0.007 0.000 0.813 12 L CB 0.887 42.940 42.059 -0.011 0.000 1.315 12 L HN 0.356 nan 8.230 nan 0.000 0.445 13 Q N 2.481 122.283 119.800 0.003 0.000 2.337 13 Q HA 0.305 4.645 4.340 -0.000 0.000 0.255 13 Q C -2.224 173.785 176.000 0.016 0.000 0.997 13 Q CA -1.707 54.102 55.803 0.010 0.000 0.925 13 Q CB 0.860 29.607 28.738 0.013 0.000 1.212 13 Q HN 0.321 nan 8.270 nan 0.000 0.436 14 P HA -0.101 nan 4.420 nan 0.000 0.268 14 P C -0.190 177.133 177.300 0.039 0.000 1.208 14 P CA -0.141 62.971 63.100 0.018 0.000 0.777 14 P CB 0.587 32.297 31.700 0.016 0.000 0.875 15 D N 1.431 121.862 120.400 0.051 0.000 2.548 15 D HA -0.118 4.522 4.640 -0.000 0.000 0.231 15 D C 1.432 177.809 176.300 0.128 0.000 1.142 15 D CA -0.114 53.949 54.000 0.106 0.000 0.866 15 D CB 0.440 41.328 40.800 0.148 0.000 1.190 15 D HN 0.070 nan 8.370 nan 0.000 0.469 16 L N 3.265 124.588 121.223 0.166 0.000 2.089 16 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 16 L C 1.764 178.672 176.870 0.062 0.000 1.079 16 L CA 1.250 56.162 54.840 0.119 0.000 0.758 16 L CB -0.906 41.245 42.059 0.154 0.000 0.891 16 L HN 0.536 nan 8.230 nan 0.000 0.433 17 V N -3.553 116.431 119.914 0.117 0.000 3.029 17 V HA -0.056 4.064 4.120 -0.000 0.000 0.230 17 V C 1.603 177.605 176.094 -0.153 0.000 1.254 17 V CA 0.129 62.385 62.300 -0.074 0.000 1.276 17 V CB -0.221 31.472 31.823 -0.218 0.000 1.080 17 V HN 0.104 nan 8.190 nan 0.000 0.495 18 Y N 1.381 121.722 120.300 0.069 0.000 2.482 18 Y HA 0.479 5.029 4.550 -0.000 0.000 0.270 18 Y C 1.880 177.788 175.900 0.012 0.000 1.152 18 Y CA 0.412 58.533 58.100 0.035 0.000 1.292 18 Y CB -0.173 38.313 38.460 0.043 0.000 1.070 18 Y HN 0.369 nan 8.280 nan 0.000 0.528 19 G N 0.719 109.606 108.800 0.146 0.000 2.198 19 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 19 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 19 G C -0.475 174.464 174.900 0.065 0.000 1.042 19 G CA 0.379 45.526 45.100 0.079 0.000 0.791 19 G HN 0.352 nan 8.290 nan 0.000 0.502 20 D N -0.860 119.582 120.400 0.069 0.000 2.481 20 D HA 0.494 5.134 4.640 -0.000 0.000 0.244 20 D C 1.725 178.008 176.300 -0.029 0.000 1.057 20 D CA 0.086 54.089 54.000 0.005 0.000 0.848 20 D CB 2.180 42.958 40.800 -0.037 0.000 1.388 20 D HN 0.358 nan 8.370 nan 0.000 0.475 21 V N 2.434 122.328 119.914 -0.033 0.000 2.407 21 V HA -0.058 4.062 4.120 -0.000 0.000 0.245 21 V C 2.337 178.400 176.094 -0.053 0.000 1.041 21 V CA 0.772 63.054 62.300 -0.030 0.000 1.040 21 V CB -0.779 31.034 31.823 -0.017 0.000 0.671 21 V HN 0.545 nan 8.190 nan 0.000 0.455 22 L N -0.107 121.073 121.223 -0.071 0.000 2.465 22 L HA 0.010 4.350 4.340 -0.000 0.000 0.224 22 L C 2.201 178.994 176.870 -0.128 0.000 1.145 22 L CA 0.896 55.703 54.840 -0.057 0.000 0.834 22 L CB 0.006 42.046 42.059 -0.031 0.000 0.944 22 L HN 0.197 nan 8.230 nan 0.000 0.451 23 V N -0.766 118.985 119.914 -0.270 0.000 2.302 23 V HA -0.221 3.899 4.120 -0.000 0.000 0.243 23 V C 2.470 178.399 176.094 -0.275 0.000 1.036 23 V CA 2.160 64.177 62.300 -0.470 0.000 1.020 23 V CB -0.887 30.651 31.823 -0.474 0.000 0.657 23 V HN 0.506 nan 8.190 nan 0.000 0.453 24 T N 0.996 115.459 114.554 -0.152 0.000 2.699 24 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 24 T C 2.087 176.751 174.700 -0.061 0.000 1.036 24 T CA 1.679 63.724 62.100 -0.091 0.000 1.147 24 T CB -0.629 68.218 68.868 -0.035 0.000 0.862 24 T HN 0.544 nan 8.240 nan 0.000 0.446 25 A N 1.422 124.222 122.820 -0.033 0.000 1.884 25 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 25 A C 2.042 179.632 177.584 0.012 0.000 1.197 25 A CA 1.941 53.973 52.037 -0.008 0.000 0.637 25 A CB -1.254 17.752 19.000 0.011 0.000 0.827 25 A HN 0.526 nan 8.150 nan 0.000 0.450 26 F N 0.328 120.210 119.950 -0.113 0.000 2.269 26 F HA -0.134 4.393 4.527 -0.000 0.000 0.301 26 F C 1.848 177.544 175.800 -0.175 0.000 1.082 26 F CA 1.671 59.610 58.000 -0.102 0.000 1.360 26 F CB -0.067 38.931 39.000 -0.003 0.000 1.041 26 F HN 0.222 nan 8.300 nan 0.000 0.512 27 I N 0.362 120.916 120.570 -0.026 0.000 2.296 27 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 27 I C 1.997 178.069 176.117 -0.076 0.000 1.087 27 I CA 1.148 62.401 61.300 -0.078 0.000 1.393 27 I CB -0.813 37.088 38.000 -0.165 0.000 1.093 27 I HN 0.139 nan 8.210 nan 0.000 0.421 28 N N 1.429 120.089 118.700 -0.066 0.000 2.137 28 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 28 N C 1.668 177.123 175.510 -0.091 0.000 1.017 28 N CA 1.072 54.087 53.050 -0.058 0.000 0.859 28 N CB -0.403 38.056 38.487 -0.046 0.000 1.002 28 N HN 0.323 nan 8.380 nan 0.000 0.428 29 K N 1.096 121.411 120.400 -0.143 0.000 2.152 29 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 29 K C 2.114 178.584 176.600 -0.217 0.000 1.048 29 K CA 0.629 56.797 56.287 -0.198 0.000 0.933 29 K CB -0.313 32.018 32.500 -0.282 0.000 0.721 29 K HN 0.225 nan 8.250 nan 0.000 0.447 30 I N 1.191 121.624 120.570 -0.229 0.000 2.133 30 I HA -0.180 3.990 4.170 -0.000 0.000 0.238 30 I C 1.623 177.698 176.117 -0.070 0.000 1.074 30 I CA 0.448 61.665 61.300 -0.139 0.000 1.342 30 I CB -0.433 37.529 38.000 -0.065 0.000 1.053 30 I HN 0.187 nan 8.210 nan 0.000 0.404 31 M N 2.919 122.490 119.600 -0.048 0.000 2.255 31 M HA -0.029 4.451 4.480 -0.000 0.000 0.356 31 M C -0.193 176.092 176.300 -0.026 0.000 1.338 31 M CA 1.124 56.411 55.300 -0.021 0.000 0.962 31 M CB 0.255 32.847 32.600 -0.014 0.000 1.877 31 M HN 0.109 nan 8.290 nan 0.000 0.463 32 R N 3.096 123.588 120.500 -0.013 0.000 2.856 32 R HA 0.349 4.689 4.340 -0.000 0.000 0.258 32 R C -0.119 176.177 176.300 -0.007 0.000 1.066 32 R CA -0.751 55.341 56.100 -0.013 0.000 1.045 32 R CB 0.634 30.928 30.300 -0.010 0.000 1.178 32 R HN 0.895 nan 8.270 nan 0.000 0.499 33 D N 0.210 120.606 120.400 -0.007 0.000 2.845 33 D HA -0.197 4.443 4.640 -0.000 0.000 0.229 33 D C 0.247 176.546 176.300 -0.001 0.000 1.170 33 D CA 1.555 55.553 54.000 -0.003 0.000 0.717 33 D CB -1.096 39.704 40.800 0.000 0.000 1.073 33 D HN 1.034 nan 8.370 nan 0.000 0.424 34 G N 0.737 109.534 108.800 -0.004 0.000 2.331 34 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 34 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 34 G C 0.056 174.959 174.900 0.006 0.000 0.879 34 G CA 0.586 45.686 45.100 -0.001 0.000 1.287 34 G HN 0.452 nan 8.290 nan 0.000 0.383 35 K N 0.865 121.271 120.400 0.010 0.000 3.301 35 K HA 0.205 4.525 4.320 -0.000 0.000 0.170 35 K C 1.651 178.267 176.600 0.028 0.000 1.061 35 K CA -0.622 55.676 56.287 0.018 0.000 0.807 35 K CB 0.330 32.840 32.500 0.018 0.000 0.889 35 K HN 0.307 nan 8.250 nan 0.000 0.564 36 K N 0.486 120.904 120.400 0.029 0.000 2.127 36 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 36 K C 1.368 178.007 176.600 0.064 0.000 1.047 36 K CA 1.603 57.914 56.287 0.041 0.000 0.927 36 K CB 0.054 32.578 32.500 0.040 0.000 0.716 36 K HN 0.401 nan 8.250 nan 0.000 0.450 37 N N 0.503 119.241 118.700 0.064 0.000 2.022 37 N HA -0.188 4.552 4.740 -0.000 0.000 0.194 37 N C 1.951 177.515 175.510 0.090 0.000 1.057 37 N CA 1.062 54.160 53.050 0.081 0.000 0.849 37 N CB -0.097 38.428 38.487 0.063 0.000 1.044 37 N HN 0.048 nan 8.380 nan 0.000 0.424 38 L N 1.083 122.347 121.223 0.068 0.000 2.082 38 L HA -0.324 4.016 4.340 -0.000 0.000 0.223 38 L C 1.999 178.920 176.870 0.085 0.000 1.086 38 L CA 2.369 57.249 54.840 0.067 0.000 0.793 38 L CB -0.566 41.522 42.059 0.048 0.000 0.896 38 L HN 0.236 nan 8.230 nan 0.000 0.441 39 A N -0.588 122.280 122.820 0.080 0.000 1.826 39 A HA 0.081 4.401 4.320 -0.000 0.000 0.214 39 A C 2.483 180.145 177.584 0.130 0.000 1.212 39 A CA 1.783 53.871 52.037 0.086 0.000 0.605 39 A CB -1.473 17.556 19.000 0.048 0.000 0.861 39 A HN 0.643 nan 8.150 nan 0.000 0.447 40 A N -0.283 122.613 122.820 0.128 0.000 1.892 40 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 40 A C 2.207 179.952 177.584 0.267 0.000 1.188 40 A CA 2.178 54.298 52.037 0.137 0.000 0.631 40 A CB -0.686 18.451 19.000 0.229 0.000 0.822 40 A HN 0.586 nan 8.150 nan 0.000 0.447 41 R N -0.327 120.362 120.500 0.315 0.000 2.196 41 R HA -0.234 4.106 4.340 -0.000 0.000 0.234 41 R C 2.006 178.445 176.300 0.231 0.000 1.113 41 R CA 2.516 58.789 56.100 0.288 0.000 0.899 41 R CB -0.704 29.703 30.300 0.178 0.000 0.863 41 R HN 0.549 nan 8.270 nan 0.000 0.430 42 I N 0.009 120.684 120.570 0.174 0.000 2.147 42 I HA -0.375 3.795 4.170 -0.000 0.000 0.245 42 I C 2.389 178.617 176.117 0.185 0.000 1.059 42 I CA 1.920 63.313 61.300 0.155 0.000 1.320 42 I CB -0.505 37.580 38.000 0.140 0.000 1.021 42 I HN 0.343 nan 8.210 nan 0.000 0.415 43 F N 0.783 120.766 119.950 0.056 0.000 2.146 43 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 43 F C 2.309 178.123 175.800 0.023 0.000 1.096 43 F CA 1.408 59.420 58.000 0.020 0.000 1.275 43 F CB -0.700 38.225 39.000 -0.124 0.000 1.008 43 F HN -0.012 nan 8.300 nan 0.000 0.480 44 Y N 0.527 120.782 120.300 -0.076 0.000 2.220 44 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 44 Y C 2.417 178.222 175.900 -0.158 0.000 1.129 44 Y CA 0.714 58.696 58.100 -0.197 0.000 1.161 44 Y CB -0.431 38.065 38.460 0.060 0.000 0.997 44 Y HN 0.003 nan 8.280 nan 0.000 0.522 45 D N 0.358 120.821 120.400 0.105 0.000 2.170 45 D HA -0.271 4.369 4.640 -0.000 0.000 0.193 45 D C 2.119 178.414 176.300 -0.008 0.000 1.004 45 D CA 1.667 55.696 54.000 0.047 0.000 0.860 45 D CB -0.469 40.368 40.800 0.061 0.000 0.931 45 D HN 0.400 nan 8.370 nan 0.000 0.448 46 A N 0.110 122.890 122.820 -0.066 0.000 2.119 46 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 46 A C 2.452 179.941 177.584 -0.158 0.000 1.153 46 A CA 0.764 52.754 52.037 -0.078 0.000 0.692 46 A CB -0.516 18.461 19.000 -0.039 0.000 0.799 46 A HN 0.357 nan 8.150 nan 0.000 0.458 47 C N -0.698 118.438 119.300 -0.273 0.000 2.457 47 C HA -0.008 4.452 4.460 -0.000 0.000 0.278 47 C C 2.582 177.552 174.990 -0.033 0.000 1.309 47 C CA 0.934 59.846 59.018 -0.175 0.000 1.735 47 C CB -0.723 26.930 27.740 -0.145 0.000 1.992 47 C HN 0.609 nan 8.230 nan 0.000 0.493 48 K N 1.265 121.659 120.400 -0.011 0.000 1.973 48 K HA -0.045 4.275 4.320 -0.000 0.000 0.212 48 K C 1.619 178.224 176.600 0.008 0.000 1.047 48 K CA 1.342 57.635 56.287 0.010 0.000 0.937 48 K CB -0.301 32.209 32.500 0.017 0.000 0.721 48 K HN 0.353 nan 8.250 nan 0.000 0.440 49 I N 1.576 122.153 120.570 0.013 0.000 3.241 49 I HA -0.159 4.011 4.170 -0.000 0.000 0.280 49 I C 1.903 178.034 176.117 0.022 0.000 1.320 49 I CA 0.709 62.027 61.300 0.030 0.000 1.413 49 I CB -0.645 37.389 38.000 0.057 0.000 1.060 49 I HN 0.159 nan 8.210 nan 0.000 0.500 50 I N 0.309 120.879 120.570 0.000 0.000 3.728 50 I HA -0.131 4.039 4.170 -0.000 0.000 0.307 50 I C 2.310 178.423 176.117 -0.007 0.000 1.276 50 I CA 0.669 61.963 61.300 -0.011 0.000 1.285 50 I CB 0.050 38.038 38.000 -0.020 0.000 1.038 50 I HN 0.096 nan 8.210 nan 0.000 0.445 51 Q N 0.025 119.826 119.800 0.002 0.000 2.269 51 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 51 Q C 1.769 177.770 176.000 0.001 0.000 0.946 51 Q CA 1.114 56.920 55.803 0.006 0.000 0.877 51 Q CB 0.278 29.024 28.738 0.012 0.000 0.963 51 Q HN 0.346 nan 8.270 nan 0.000 0.472 52 E N 0.421 120.621 120.200 0.001 0.000 2.004 52 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 52 E C 1.275 177.869 176.600 -0.011 0.000 0.981 52 E CA 1.248 57.648 56.400 -0.000 0.000 0.842 52 E CB 0.019 29.724 29.700 0.008 0.000 0.796 52 E HN 0.050 nan 8.360 nan 0.000 0.477 53 K N 0.111 120.496 120.400 -0.025 0.000 2.574 53 K HA 0.045 4.365 4.320 -0.000 0.000 0.193 53 K C -0.344 176.231 176.600 -0.042 0.000 1.035 53 K CA 0.672 56.934 56.287 -0.042 0.000 0.982 53 K CB -0.097 32.353 32.500 -0.083 0.000 0.795 53 K HN 0.251 nan 8.250 nan 0.000 0.491 54 T N -5.311 109.226 114.554 -0.030 0.000 2.923 54 T HA 0.419 4.769 4.350 -0.000 0.000 0.311 54 T C 0.985 175.680 174.700 -0.009 0.000 1.183 54 T CA -0.774 61.314 62.100 -0.021 0.000 1.020 54 T CB 1.806 70.659 68.868 -0.024 0.000 1.165 54 T HN -0.022 nan 8.240 nan 0.000 0.482 55 G N 0.753 109.551 108.800 -0.005 0.000 2.430 55 G HA2 0.149 4.109 3.960 -0.000 0.000 0.216 55 G HA3 0.149 4.109 3.960 -0.000 0.000 0.216 55 G C 0.453 175.357 174.900 0.007 0.000 1.146 55 G CA 0.435 45.536 45.100 0.001 0.000 0.793 55 G HN 0.787 nan 8.290 nan 0.000 0.537 56 Q N 0.667 120.472 119.800 0.008 0.000 2.162 56 Q HA 0.530 4.870 4.340 -0.000 0.000 0.197 56 Q C -0.498 175.518 176.000 0.026 0.000 1.013 56 Q CA -0.747 55.066 55.803 0.016 0.000 1.040 56 Q CB 0.156 28.903 28.738 0.015 0.000 1.114 56 Q HN 0.363 nan 8.270 nan 0.000 0.547 57 E N 1.716 121.937 120.200 0.036 0.000 2.442 57 E HA -0.045 4.305 4.350 -0.000 0.000 0.262 57 E C -1.635 174.996 176.600 0.053 0.000 1.004 57 E CA -0.750 55.685 56.400 0.059 0.000 0.928 57 E CB -0.154 29.588 29.700 0.071 0.000 0.937 57 E HN 0.420 nan 8.360 nan 0.000 0.446 58 P HA -0.217 nan 4.420 nan 0.000 0.214 58 P C 1.306 178.600 177.300 -0.010 0.000 1.163 58 P CA 0.871 63.984 63.100 0.022 0.000 0.883 58 P CB 0.157 31.881 31.700 0.040 0.000 0.788 59 L N 0.688 121.882 121.223 -0.049 0.000 1.941 59 L HA -0.167 4.173 4.340 -0.000 0.000 0.224 59 L C 2.593 179.474 176.870 0.018 0.000 1.081 59 L CA 2.124 56.902 54.840 -0.103 0.000 0.784 59 L CB -1.400 40.621 42.059 -0.064 0.000 0.894 59 L HN -0.137 nan 8.230 nan 0.000 0.436 60 K N -0.932 119.488 120.400 0.033 0.000 2.520 60 K HA -0.126 4.194 4.320 -0.000 0.000 0.197 60 K C 1.593 178.224 176.600 0.053 0.000 1.043 60 K CA 0.884 57.198 56.287 0.045 0.000 0.944 60 K CB 0.008 32.529 32.500 0.036 0.000 0.770 60 K HN 0.290 nan 8.250 nan 0.000 0.480 61 V N 0.488 120.436 119.914 0.056 0.000 2.231 61 V HA -0.219 3.901 4.120 -0.000 0.000 0.240 61 V C 1.851 177.992 176.094 0.080 0.000 1.039 61 V CA 1.693 64.021 62.300 0.047 0.000 0.998 61 V CB -0.839 31.000 31.823 0.027 0.000 0.639 61 V HN 0.288 nan 8.190 nan 0.000 0.451 62 F N 1.200 121.105 119.950 -0.074 0.000 2.048 62 F HA -0.350 4.177 4.527 -0.000 0.000 0.296 62 F C 2.620 178.379 175.800 -0.069 0.000 1.109 62 F CA 2.464 60.404 58.000 -0.100 0.000 1.214 62 F CB -0.180 38.730 39.000 -0.148 0.000 0.963 62 F HN 0.002 nan 8.300 nan 0.000 0.491 63 K N -0.439 120.179 120.400 0.364 0.000 1.991 63 K HA -0.303 4.017 4.320 -0.000 0.000 0.212 63 K C 2.044 178.715 176.600 0.118 0.000 1.049 63 K CA 2.060 58.489 56.287 0.235 0.000 0.932 63 K CB -0.565 32.003 32.500 0.114 0.000 0.717 63 K HN 0.392 nan 8.250 nan 0.000 0.441 64 Q N 1.028 120.873 119.800 0.075 0.000 2.119 64 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 64 Q C 1.804 177.817 176.000 0.022 0.000 0.972 64 Q CA 1.719 57.547 55.803 0.042 0.000 0.847 64 Q CB -0.199 28.558 28.738 0.031 0.000 0.903 64 Q HN 0.276 nan 8.270 nan 0.000 0.433 65 A N 0.162 122.981 122.820 -0.001 0.000 1.851 65 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 65 A C 2.341 179.900 177.584 -0.041 0.000 1.195 65 A CA 1.752 53.764 52.037 -0.043 0.000 0.622 65 A CB -1.286 17.649 19.000 -0.109 0.000 0.831 65 A HN 0.295 nan 8.150 nan 0.000 0.444 66 V N 0.675 120.546 119.914 -0.072 0.000 2.231 66 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 66 V C 2.524 178.641 176.094 0.038 0.000 1.058 66 V CA 2.729 65.018 62.300 -0.018 0.000 1.022 66 V CB -0.710 31.132 31.823 0.031 0.000 0.640 66 V HN 0.903 nan 8.190 nan 0.000 0.445 67 E N -0.313 119.914 120.200 0.045 0.000 2.533 67 E HA -0.154 4.196 4.350 -0.000 0.000 0.201 67 E C 1.505 178.131 176.600 0.045 0.000 1.097 67 E CA 1.005 57.434 56.400 0.048 0.000 0.887 67 E CB -0.222 29.505 29.700 0.046 0.000 0.855 67 E HN 0.589 nan 8.360 nan 0.000 0.540 68 N N -0.759 117.966 118.700 0.042 0.000 2.432 68 N HA -0.011 4.729 4.740 -0.000 0.000 0.174 68 N C 1.350 176.897 175.510 0.063 0.000 1.037 68 N CA 1.225 54.300 53.050 0.041 0.000 0.892 68 N CB 0.534 39.035 38.487 0.024 0.000 1.049 68 N HN 0.206 nan 8.380 nan 0.000 0.442 69 V N 0.158 120.126 119.914 0.090 0.000 2.951 69 V HA 0.101 4.221 4.120 -0.000 0.000 0.255 69 V C 0.827 177.069 176.094 0.248 0.000 1.088 69 V CA 0.304 62.702 62.300 0.163 0.000 1.109 69 V CB -0.482 31.466 31.823 0.207 0.000 0.724 69 V HN 0.052 nan 8.190 nan 0.000 0.471 70 K N 3.246 123.740 120.400 0.158 0.000 2.320 70 K HA 0.070 4.390 4.320 -0.000 0.000 0.273 70 K C -2.213 174.471 176.600 0.140 0.000 1.146 70 K CA -0.584 55.779 56.287 0.126 0.000 1.144 70 K CB 0.168 32.709 32.500 0.069 0.000 0.878 70 K HN 0.376 nan 8.250 nan 0.000 0.458 71 P HA 0.184 nan 4.420 nan 0.000 0.279 71 P C -0.287 177.079 177.300 0.110 0.000 1.252 71 P CA -0.463 62.746 63.100 0.182 0.000 0.811 71 P CB 1.274 33.161 31.700 0.311 0.000 1.035 72 R N 0.408 120.959 120.500 0.086 0.000 2.146 72 R HA 0.264 4.604 4.340 -0.000 0.000 0.206 72 R C 0.876 177.211 176.300 0.059 0.000 1.049 72 R CA 0.820 56.956 56.100 0.061 0.000 1.029 72 R CB 0.023 30.352 30.300 0.048 0.000 0.949 72 R HN 0.492 nan 8.270 nan 0.000 0.471 73 M N 0.196 119.837 119.600 0.068 0.000 2.775 73 M HA 0.375 4.855 4.480 -0.000 0.000 0.296 73 M C -0.753 175.599 176.300 0.087 0.000 1.248 73 M CA -0.707 54.634 55.300 0.069 0.000 0.800 73 M CB 2.004 34.639 32.600 0.059 0.000 1.765 73 M HN -0.004 nan 8.290 nan 0.000 0.472 74 E N -0.218 120.035 120.200 0.088 0.000 2.409 74 E HA 0.546 4.896 4.350 -0.000 0.000 0.280 74 E C -1.608 175.053 176.600 0.102 0.000 1.079 74 E CA -1.029 55.431 56.400 0.101 0.000 0.840 74 E CB 1.445 31.214 29.700 0.115 0.000 1.309 74 E HN 0.387 nan 8.360 nan 0.000 0.447 75 V N 0.048 120.023 119.914 0.103 0.000 2.732 75 V HA 0.628 4.748 4.120 -0.000 0.000 0.297 75 V C -0.073 176.101 176.094 0.133 0.000 1.060 75 V CA -0.606 61.762 62.300 0.113 0.000 1.038 75 V CB 0.457 32.339 31.823 0.098 0.000 1.003 75 V HN 0.665 nan 8.190 nan 0.000 0.481 76 R N 1.824 122.430 120.500 0.178 0.000 2.569 76 R HA 0.395 4.735 4.340 -0.000 0.000 0.293 76 R C -0.386 176.083 176.300 0.281 0.000 1.186 76 R CA -0.281 55.951 56.100 0.220 0.000 0.956 76 R CB 1.905 32.351 30.300 0.243 0.000 1.196 76 R HN 0.920 nan 8.270 nan 0.000 0.444 77 S N 2.047 117.863 115.700 0.192 0.000 2.542 77 S HA -0.038 4.432 4.470 -0.000 0.000 0.287 77 S C 0.174 174.856 174.600 0.137 0.000 1.315 77 S CA 0.088 58.370 58.200 0.137 0.000 1.037 77 S CB 0.602 63.860 63.200 0.097 0.000 0.822 77 S HN 0.513 nan 8.310 nan 0.000 0.513 78 R N 0.587 121.085 120.500 -0.002 0.000 2.575 78 R HA 0.304 4.644 4.340 -0.000 0.000 0.293 78 R C -1.004 175.247 176.300 -0.081 0.000 0.983 78 R CA -0.712 55.319 56.100 -0.114 0.000 0.887 78 R CB 0.950 31.048 30.300 -0.337 0.000 1.184 78 R HN 0.442 nan 8.270 nan 0.000 0.445 79 R N 3.493 123.947 120.500 -0.076 0.000 2.210 79 R HA 0.308 4.648 4.340 -0.000 0.000 0.338 79 R C -1.306 174.915 176.300 -0.131 0.000 1.062 79 R CA -0.120 55.915 56.100 -0.108 0.000 0.902 79 R CB 0.862 31.119 30.300 -0.071 0.000 1.050 79 R HN 0.331 nan 8.270 nan 0.000 0.461 80 V N 2.698 122.500 119.914 -0.187 0.000 2.623 80 V HA 0.455 4.575 4.120 -0.000 0.000 0.304 80 V C 1.018 176.972 176.094 -0.234 0.000 1.054 80 V CA 0.117 62.319 62.300 -0.163 0.000 0.882 80 V CB 1.659 33.441 31.823 -0.067 0.000 1.002 80 V HN 0.991 nan 8.190 nan 0.000 0.424 81 G N 4.260 112.965 108.800 -0.159 0.000 3.909 81 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 81 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 81 G C 0.932 175.749 174.900 -0.139 0.000 1.404 81 G CA 0.640 45.657 45.100 -0.137 0.000 0.905 81 G HN 1.829 nan 8.290 nan 0.000 0.589 82 G N -0.548 108.130 108.800 -0.203 0.000 2.509 82 G HA2 0.706 4.666 3.960 -0.000 0.000 0.175 82 G HA3 0.706 4.666 3.960 -0.000 0.000 0.175 82 G C 0.377 175.161 174.900 -0.193 0.000 1.539 82 G CA 1.727 46.731 45.100 -0.159 0.000 0.665 82 G HN 1.936 nan 8.290 nan 0.000 1.105 83 A N 0.071 122.693 122.820 -0.330 0.000 2.392 83 A HA 0.743 5.063 4.320 -0.000 0.000 0.283 83 A C -0.925 176.445 177.584 -0.357 0.000 1.197 83 A CA -0.694 51.156 52.037 -0.312 0.000 0.895 83 A CB 0.803 19.632 19.000 -0.284 0.000 1.400 83 A HN 0.031 nan 8.150 nan 0.000 0.461 84 N N 1.174 119.750 118.700 -0.207 0.000 2.645 84 N HA 0.228 4.968 4.740 -0.000 0.000 0.233 84 N C -1.559 173.928 175.510 -0.038 0.000 1.058 84 N CA 0.355 53.334 53.050 -0.119 0.000 0.942 84 N CB 0.272 38.735 38.487 -0.039 0.000 1.210 84 N HN 0.566 nan 8.380 nan 0.000 0.512 85 Y N 1.097 121.276 120.300 -0.202 0.000 2.436 85 Y HA 0.044 4.594 4.550 -0.000 0.000 0.336 85 Y C 1.012 176.764 175.900 -0.248 0.000 1.049 85 Y CA -0.688 57.185 58.100 -0.379 0.000 1.294 85 Y CB 0.976 39.071 38.460 -0.607 0.000 1.179 85 Y HN 0.139 nan 8.280 nan 0.000 0.520 86 Q N 4.423 124.233 119.800 0.017 0.000 2.553 86 Q HA 0.173 4.513 4.340 -0.000 0.000 0.221 86 Q C -0.559 175.486 176.000 0.075 0.000 1.219 86 Q CA -0.258 55.588 55.803 0.071 0.000 0.955 86 Q CB 0.563 29.367 28.738 0.109 0.000 1.399 86 Q HN 0.437 nan 8.270 nan 0.000 0.551 87 V N 4.400 124.338 119.914 0.041 0.000 2.607 87 V HA 0.295 4.415 4.120 -0.000 0.000 0.289 87 V C -2.103 174.057 176.094 0.110 0.000 1.053 87 V CA -1.610 60.712 62.300 0.037 0.000 0.996 87 V CB 1.263 33.084 31.823 -0.004 0.000 0.995 87 V HN 0.502 nan 8.190 nan 0.000 0.476 88 P HA 0.482 nan 4.420 nan 0.000 0.301 88 P C -0.922 176.454 177.300 0.127 0.000 1.348 88 P CA -0.539 62.623 63.100 0.104 0.000 0.826 88 P CB 1.058 32.800 31.700 0.069 0.000 0.945 89 M N -0.194 119.492 119.600 0.143 0.000 2.664 89 M HA 0.590 5.070 4.480 -0.000 0.000 0.314 89 M C 0.027 176.382 176.300 0.090 0.000 1.200 89 M CA -1.187 54.193 55.300 0.134 0.000 0.916 89 M CB 1.711 34.417 32.600 0.178 0.000 1.717 89 M HN 0.066 nan 8.290 nan 0.000 0.470 90 E N 1.073 121.318 120.200 0.075 0.000 2.529 90 E HA 0.149 4.499 4.350 -0.000 0.000 0.259 90 E C -1.183 175.441 176.600 0.040 0.000 0.966 90 E CA -0.016 56.416 56.400 0.054 0.000 0.937 90 E CB 0.857 30.585 29.700 0.046 0.000 0.923 90 E HN 0.470 nan 8.360 nan 0.000 0.468 91 V N 3.664 123.599 119.914 0.035 0.000 2.785 91 V HA 0.203 4.323 4.120 -0.000 0.000 0.300 91 V C -0.017 176.079 176.094 0.004 0.000 1.062 91 V CA -0.082 62.228 62.300 0.017 0.000 1.029 91 V CB 1.740 33.578 31.823 0.025 0.000 1.024 91 V HN 0.850 nan 8.190 nan 0.000 0.477 92 S N 5.286 120.977 115.700 -0.016 0.000 2.593 92 S HA 0.535 5.005 4.470 -0.000 0.000 0.297 92 S C -1.803 172.784 174.600 -0.022 0.000 1.112 92 S CA -1.323 56.865 58.200 -0.020 0.000 1.043 92 S CB 1.576 64.757 63.200 -0.033 0.000 1.054 92 S HN 0.536 nan 8.310 nan 0.000 0.516 93 P HA -0.285 nan 4.420 nan 0.000 0.221 93 P C 1.440 178.726 177.300 -0.023 0.000 1.160 93 P CA 1.823 64.915 63.100 -0.013 0.000 0.933 93 P CB 0.001 31.694 31.700 -0.012 0.000 0.793 94 R N -0.296 120.185 120.500 -0.033 0.000 2.080 94 R HA 0.003 4.343 4.340 -0.000 0.000 0.222 94 R C 2.529 178.791 176.300 -0.063 0.000 1.107 94 R CA 0.996 57.071 56.100 -0.042 0.000 0.980 94 R CB -0.834 29.442 30.300 -0.041 0.000 0.879 94 R HN -0.157 nan 8.270 nan 0.000 0.439 95 R N 0.516 120.973 120.500 -0.071 0.000 2.226 95 R HA -0.195 4.145 4.340 -0.000 0.000 0.246 95 R C 1.862 178.087 176.300 -0.126 0.000 1.161 95 R CA 1.965 58.005 56.100 -0.100 0.000 0.997 95 R CB -0.187 30.061 30.300 -0.087 0.000 0.870 95 R HN 0.462 nan 8.270 nan 0.000 0.465 96 Q N -0.117 119.632 119.800 -0.086 0.000 1.858 96 Q HA -0.191 4.149 4.340 -0.000 0.000 0.224 96 Q C 1.949 177.885 176.000 -0.106 0.000 0.980 96 Q CA 1.954 57.709 55.803 -0.081 0.000 0.868 96 Q CB -0.232 28.491 28.738 -0.025 0.000 0.920 96 Q HN 0.375 nan 8.270 nan 0.000 0.427 97 Q N -0.160 119.607 119.800 -0.056 0.000 2.032 97 Q HA -0.360 3.980 4.340 -0.000 0.000 0.217 97 Q C 2.239 178.178 176.000 -0.103 0.000 1.058 97 Q CA 2.286 58.063 55.803 -0.044 0.000 0.911 97 Q CB -0.573 28.152 28.738 -0.022 0.000 1.045 97 Q HN 0.319 nan 8.270 nan 0.000 0.429 98 S N -0.102 115.525 115.700 -0.122 0.000 2.406 98 S HA -0.239 4.231 4.470 -0.000 0.000 0.242 98 S C 1.828 176.262 174.600 -0.277 0.000 1.079 98 S CA 1.867 59.968 58.200 -0.164 0.000 1.133 98 S CB -0.368 62.740 63.200 -0.153 0.000 1.005 98 S HN 0.312 nan 8.310 nan 0.000 0.443 99 L N 0.144 121.124 121.223 -0.405 0.000 2.049 99 L HA -0.003 4.337 4.340 -0.000 0.000 0.203 99 L C 2.687 179.014 176.870 -0.905 0.000 1.074 99 L CA 1.068 55.416 54.840 -0.820 0.000 0.749 99 L CB -0.596 40.866 42.059 -0.994 0.000 0.907 99 L HN 0.361 nan 8.230 nan 0.000 0.439 100 A N -0.014 122.534 122.820 -0.452 0.000 1.883 100 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 100 A C 2.237 179.821 177.584 -0.001 0.000 1.186 100 A CA 1.686 53.688 52.037 -0.059 0.000 0.624 100 A CB -0.854 18.170 19.000 0.040 0.000 0.822 100 A HN 0.344 nan 8.150 nan 0.000 0.444 101 L N -1.229 119.959 121.223 -0.058 0.000 1.970 101 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 101 L C 2.763 179.571 176.870 -0.105 0.000 1.071 101 L CA 2.016 56.842 54.840 -0.022 0.000 0.751 101 L CB -0.456 41.592 42.059 -0.018 0.000 0.889 101 L HN 0.511 nan 8.230 nan 0.000 0.432 102 R N -0.822 119.565 120.500 -0.188 0.000 2.159 102 R HA -0.275 4.065 4.340 -0.000 0.000 0.252 102 R C 2.171 178.451 176.300 -0.032 0.000 1.144 102 R CA 2.426 58.416 56.100 -0.183 0.000 0.961 102 R CB -0.372 29.747 30.300 -0.302 0.000 0.877 102 R HN 0.383 nan 8.270 nan 0.000 0.444 103 W N 0.655 121.920 121.300 -0.057 0.000 2.409 103 W HA -0.027 4.633 4.660 -0.000 0.000 0.299 103 W C 2.035 178.528 176.519 -0.044 0.000 1.203 103 W CA 0.558 57.878 57.345 -0.042 0.000 1.298 103 W CB -0.844 28.602 29.460 -0.024 0.000 1.127 103 W HN 0.159 nan 8.180 nan 0.000 0.528 104 L N -0.257 121.077 121.223 0.186 0.000 1.971 104 L HA -0.287 4.053 4.340 -0.000 0.000 0.215 104 L C 2.248 179.139 176.870 0.036 0.000 1.072 104 L CA 1.577 56.483 54.840 0.111 0.000 0.758 104 L CB -1.752 40.404 42.059 0.162 0.000 0.889 104 L HN -0.241 nan 8.230 nan 0.000 0.433 105 V N -0.496 119.363 119.914 -0.092 0.000 2.380 105 V HA -0.342 3.778 4.120 -0.000 0.000 0.251 105 V C 2.505 178.580 176.094 -0.031 0.000 1.063 105 V CA 1.829 64.052 62.300 -0.128 0.000 1.055 105 V CB -0.647 31.028 31.823 -0.247 0.000 0.657 105 V HN 0.485 nan 8.190 nan 0.000 0.455 106 Q N -0.425 119.385 119.800 0.015 0.000 2.020 106 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 106 Q C 2.402 178.421 176.000 0.032 0.000 0.982 106 Q CA 1.870 57.696 55.803 0.039 0.000 0.838 106 Q CB -0.423 28.373 28.738 0.096 0.000 0.899 106 Q HN 0.666 nan 8.270 nan 0.000 0.423 107 A N 0.667 123.514 122.820 0.044 0.000 2.019 107 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 107 A C 2.012 179.615 177.584 0.031 0.000 1.164 107 A CA 1.358 53.411 52.037 0.027 0.000 0.644 107 A CB -0.742 18.275 19.000 0.029 0.000 0.805 107 A HN 0.445 nan 8.150 nan 0.000 0.449 108 A N 1.418 124.261 122.820 0.039 0.000 1.848 108 A HA -0.193 4.127 4.320 -0.000 0.000 0.211 108 A C 1.446 179.043 177.584 0.021 0.000 1.225 108 A CA 1.403 53.465 52.037 0.041 0.000 0.637 108 A CB -0.857 18.170 19.000 0.045 0.000 0.867 108 A HN 0.578 nan 8.150 nan 0.000 0.463 109 N N 0.228 118.936 118.700 0.012 0.000 2.617 109 N HA -0.067 4.673 4.740 -0.000 0.000 0.198 109 N C 0.947 176.459 175.510 0.003 0.000 1.317 109 N CA 0.391 53.444 53.050 0.006 0.000 0.892 109 N CB 0.075 38.563 38.487 0.001 0.000 1.041 109 N HN 0.442 nan 8.380 nan 0.000 0.450 110 Q N 0.297 120.100 119.800 0.005 0.000 2.339 110 Q HA 0.144 4.484 4.340 -0.000 0.000 0.205 110 Q C 0.697 176.697 176.000 -0.001 0.000 0.925 110 Q CA 0.195 55.998 55.803 0.001 0.000 0.898 110 Q CB 0.287 29.024 28.738 -0.001 0.000 1.013 110 Q HN 0.263 nan 8.270 nan 0.000 0.504 111 R N 1.118 121.619 120.500 0.002 0.000 2.829 111 R HA -0.122 4.218 4.340 -0.000 0.000 0.267 111 R C -1.589 174.702 176.300 -0.014 0.000 0.985 111 R CA 0.026 56.124 56.100 -0.004 0.000 1.128 111 R CB -0.646 29.651 30.300 -0.006 0.000 1.010 111 R HN 0.074 nan 8.270 nan 0.000 0.449 112 P HA 0.088 nan 4.420 nan 0.000 0.264 112 P C -0.682 176.592 177.300 -0.042 0.000 1.259 112 P CA 0.098 63.183 63.100 -0.025 0.000 0.841 112 P CB 0.335 32.023 31.700 -0.018 0.000 1.232 113 E N 1.096 121.254 120.200 -0.071 0.000 2.465 113 E HA -0.025 4.325 4.350 -0.000 0.000 0.260 113 E C 0.990 177.553 176.600 -0.061 0.000 0.980 113 E CA 0.180 56.519 56.400 -0.102 0.000 0.927 113 E CB 0.787 30.374 29.700 -0.189 0.000 0.934 113 E HN 0.181 nan 8.360 nan 0.000 0.459 114 R N 1.816 122.286 120.500 -0.050 0.000 2.148 114 R HA -0.045 4.295 4.340 -0.000 0.000 0.227 114 R C 0.994 177.282 176.300 -0.019 0.000 1.103 114 R CA 0.688 56.771 56.100 -0.027 0.000 0.983 114 R CB -0.059 30.229 30.300 -0.020 0.000 0.874 114 R HN 0.390 nan 8.270 nan 0.000 0.451 115 R N -0.039 120.447 120.500 -0.024 0.000 2.514 115 R HA 0.349 4.689 4.340 -0.000 0.000 0.301 115 R C 0.801 177.101 176.300 -0.001 0.000 0.962 115 R CA 0.059 56.154 56.100 -0.008 0.000 0.882 115 R CB 1.433 31.731 30.300 -0.004 0.000 1.143 115 R HN -0.022 nan 8.270 nan 0.000 0.452 116 A N 3.728 126.558 122.820 0.017 0.000 1.859 116 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 116 A C 2.051 179.661 177.584 0.044 0.000 1.242 116 A CA 2.465 54.521 52.037 0.032 0.000 0.661 116 A CB -1.403 17.624 19.000 0.044 0.000 0.842 116 A HN 0.916 nan 8.150 nan 0.000 0.455 117 A N -1.063 121.790 122.820 0.055 0.000 1.927 117 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 117 A C 2.255 179.878 177.584 0.066 0.000 1.185 117 A CA 2.560 54.641 52.037 0.073 0.000 0.639 117 A CB -1.364 17.674 19.000 0.062 0.000 0.820 117 A HN 0.741 nan 8.150 nan 0.000 0.451 118 V N 0.022 119.954 119.914 0.028 0.000 2.252 118 V HA -0.377 3.743 4.120 -0.000 0.000 0.249 118 V C 2.563 178.653 176.094 -0.006 0.000 1.056 118 V CA 2.488 64.784 62.300 -0.007 0.000 1.022 118 V CB -1.076 30.677 31.823 -0.116 0.000 0.641 118 V HN 0.584 nan 8.190 nan 0.000 0.445 119 R N -0.146 120.343 120.500 -0.019 0.000 2.103 119 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 119 R C 2.201 178.559 176.300 0.095 0.000 1.132 119 R CA 2.075 58.185 56.100 0.017 0.000 0.925 119 R CB -0.821 29.488 30.300 0.015 0.000 0.842 119 R HN 0.400 nan 8.270 nan 0.000 0.430 120 I N 1.209 121.851 120.570 0.121 0.000 2.143 120 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 120 I C 2.499 178.718 176.117 0.170 0.000 1.068 120 I CA 1.918 63.336 61.300 0.197 0.000 1.326 120 I CB -1.024 37.136 38.000 0.267 0.000 1.028 120 I HN 0.261 nan 8.210 nan 0.000 0.412 121 A N -0.736 122.172 122.820 0.146 0.000 1.840 121 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 121 A C 2.312 179.987 177.584 0.152 0.000 1.198 121 A CA 1.395 53.509 52.037 0.127 0.000 0.608 121 A CB -1.081 17.998 19.000 0.132 0.000 0.839 121 A HN 0.507 nan 8.150 nan 0.000 0.443 122 H N -0.987 118.096 119.070 0.021 0.000 2.251 122 H HA -0.204 4.352 4.556 -0.000 0.000 0.294 122 H C 2.269 177.606 175.328 0.015 0.000 1.078 122 H CA 1.919 57.976 56.048 0.015 0.000 1.246 122 H CB -0.091 29.680 29.762 0.015 0.000 1.358 122 H HN 0.561 nan 8.280 nan 0.000 0.488 123 E N 1.170 121.474 120.200 0.172 0.000 2.136 123 E HA -0.194 4.156 4.350 -0.000 0.000 0.202 123 E C 2.328 178.965 176.600 0.062 0.000 1.019 123 E CA 1.090 57.550 56.400 0.099 0.000 0.819 123 E CB -0.505 29.253 29.700 0.096 0.000 0.739 123 E HN 0.336 nan 8.360 nan 0.000 0.458 124 L N -0.172 121.086 121.223 0.059 0.000 1.955 124 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 124 L C 2.722 179.578 176.870 -0.022 0.000 1.072 124 L CA 2.470 57.304 54.840 -0.009 0.000 0.755 124 L CB -0.577 41.462 42.059 -0.033 0.000 0.888 124 L HN 0.360 nan 8.230 nan 0.000 0.432 125 M N -2.235 117.355 119.600 -0.017 0.000 2.108 125 M HA -0.229 4.251 4.480 -0.000 0.000 0.261 125 M C 1.772 178.055 176.300 -0.028 0.000 1.066 125 M CA 1.932 57.212 55.300 -0.033 0.000 1.107 125 M CB -1.115 31.450 32.600 -0.059 0.000 1.356 125 M HN 0.243 nan 8.290 nan 0.000 0.406 126 D N 1.141 121.530 120.400 -0.017 0.000 2.133 126 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 126 D C 2.116 178.412 176.300 -0.007 0.000 0.997 126 D CA 1.831 55.825 54.000 -0.010 0.000 0.840 126 D CB 0.089 40.897 40.800 0.013 0.000 0.947 126 D HN 0.475 nan 8.370 nan 0.000 0.452 127 A N 1.637 124.454 122.820 -0.005 0.000 1.848 127 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 127 A C 2.449 180.027 177.584 -0.010 0.000 1.220 127 A CA 2.972 55.005 52.037 -0.007 0.000 0.645 127 A CB -1.258 17.733 19.000 -0.015 0.000 0.842 127 A HN 0.273 nan 8.150 nan 0.000 0.451 128 A N -1.003 121.807 122.820 -0.017 0.000 2.009 128 A HA -0.287 4.033 4.320 -0.000 0.000 0.222 128 A C 1.967 179.547 177.584 -0.006 0.000 1.175 128 A CA 2.176 54.207 52.037 -0.010 0.000 0.651 128 A CB -0.679 18.315 19.000 -0.011 0.000 0.815 128 A HN 0.715 nan 8.150 nan 0.000 0.459 129 E N -2.425 117.768 120.200 -0.010 0.000 2.072 129 E HA 0.097 4.447 4.350 -0.000 0.000 0.190 129 E C 1.380 177.976 176.600 -0.007 0.000 0.982 129 E CA 0.832 57.226 56.400 -0.009 0.000 0.803 129 E CB -0.096 29.596 29.700 -0.014 0.000 0.755 129 E HN 0.798 nan 8.360 nan 0.000 0.453 130 G N 0.953 109.749 108.800 -0.007 0.000 2.234 130 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.153 130 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.153 130 G C -0.146 174.748 174.900 -0.011 0.000 1.013 130 G CA 0.017 45.113 45.100 -0.007 0.000 0.712 130 G HN 0.201 nan 8.290 nan 0.000 0.491 131 K N -0.201 120.192 120.400 -0.011 0.000 2.331 131 K HA 0.871 5.191 4.320 -0.000 0.000 0.238 131 K C 0.346 176.939 176.600 -0.011 0.000 1.058 131 K CA -0.797 55.483 56.287 -0.013 0.000 0.871 131 K CB 2.159 34.652 32.500 -0.011 0.000 1.292 131 K HN 1.608 nan 8.250 nan 0.000 0.470 132 G N -0.773 108.019 108.800 -0.013 0.000 3.067 132 G HA2 0.017 3.977 3.960 -0.000 0.000 0.686 132 G HA3 0.017 3.977 3.960 -0.000 0.000 0.686 132 G C 0.601 175.486 174.900 -0.024 0.000 1.119 132 G CA -0.444 44.651 45.100 -0.008 0.000 0.790 132 G HN 0.826 nan 8.290 nan 0.000 0.605 133 G N 1.413 110.197 108.800 -0.028 0.000 2.606 133 G HA2 0.068 4.028 3.960 -0.000 0.000 0.221 133 G HA3 0.068 4.028 3.960 -0.000 0.000 0.221 133 G C 2.296 177.140 174.900 -0.094 0.000 1.152 133 G CA 3.348 48.414 45.100 -0.056 0.000 0.765 133 G HN 2.421 nan 8.290 nan 0.000 0.595 134 A N 0.101 122.887 122.820 -0.057 0.000 1.906 134 A HA -0.257 4.063 4.320 -0.000 0.000 0.236 134 A C 2.593 180.107 177.584 -0.117 0.000 1.793 134 A CA 3.777 55.784 52.037 -0.051 0.000 0.813 134 A CB -1.272 17.743 19.000 0.024 0.000 0.841 134 A HN 0.927 nan 8.150 nan 0.000 0.491 135 V N -0.070 119.804 119.914 -0.067 0.000 2.867 135 V HA -0.217 3.903 4.120 -0.000 0.000 0.260 135 V C 2.308 178.331 176.094 -0.118 0.000 1.099 135 V CA 2.189 64.447 62.300 -0.070 0.000 1.122 135 V CB -0.999 30.805 31.823 -0.031 0.000 0.708 135 V HN 0.600 nan 8.190 nan 0.000 0.490 136 K N 1.151 121.472 120.400 -0.131 0.000 1.978 136 K HA -0.250 4.070 4.320 -0.000 0.000 0.214 136 K C 2.308 178.772 176.600 -0.226 0.000 1.049 136 K CA 2.012 58.212 56.287 -0.144 0.000 0.939 136 K CB -0.244 32.182 32.500 -0.122 0.000 0.721 136 K HN 0.346 nan 8.250 nan 0.000 0.441 137 K N 0.698 120.881 120.400 -0.362 0.000 2.286 137 K HA -0.188 4.132 4.320 -0.000 0.000 0.203 137 K C 2.163 178.381 176.600 -0.636 0.000 1.045 137 K CA 1.219 57.155 56.287 -0.585 0.000 0.935 137 K CB 0.026 31.915 32.500 -1.019 0.000 0.737 137 K HN 0.075 nan 8.250 nan 0.000 0.460 138 K N 1.456 121.575 120.400 -0.469 0.000 1.973 138 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 138 K C 1.106 177.637 176.600 -0.114 0.000 1.045 138 K CA 1.669 57.824 56.287 -0.219 0.000 0.937 138 K CB -0.036 32.428 32.500 -0.060 0.000 0.721 138 K HN 0.198 nan 8.250 nan 0.000 0.438 139 E N 0.665 120.806 120.200 -0.098 0.000 2.520 139 E HA -0.118 4.232 4.350 -0.000 0.000 0.201 139 E C 0.512 177.068 176.600 -0.074 0.000 1.122 139 E CA 0.278 56.640 56.400 -0.063 0.000 0.896 139 E CB 0.111 29.780 29.700 -0.052 0.000 0.891 139 E HN 0.281 nan 8.360 nan 0.000 0.533 140 D N -0.611 119.721 120.400 -0.113 0.000 2.388 140 D HA 0.008 4.648 4.640 -0.000 0.000 0.208 140 D C 1.629 177.891 176.300 -0.064 0.000 1.035 140 D CA 0.252 54.192 54.000 -0.099 0.000 0.875 140 D CB 0.752 41.463 40.800 -0.148 0.000 0.984 140 D HN 0.010 nan 8.370 nan 0.000 0.508 141 V N 0.203 120.085 119.914 -0.054 0.000 2.521 141 V HA -0.005 4.115 4.120 -0.000 0.000 0.239 141 V C 2.130 178.239 176.094 0.026 0.000 1.053 141 V CA 0.668 62.975 62.300 0.012 0.000 1.073 141 V CB -0.316 31.554 31.823 0.078 0.000 0.746 141 V HN 0.001 nan 8.190 nan 0.000 0.476 142 E N 0.323 120.537 120.200 0.024 0.000 2.169 142 E HA -0.297 4.053 4.350 -0.000 0.000 0.202 142 E C 2.414 179.019 176.600 0.009 0.000 1.016 142 E CA 1.625 58.039 56.400 0.023 0.000 0.817 142 E CB -0.172 29.539 29.700 0.018 0.000 0.736 142 E HN 0.297 nan 8.360 nan 0.000 0.462 143 R N -0.086 120.411 120.500 -0.005 0.000 2.115 143 R HA -0.226 4.114 4.340 -0.000 0.000 0.239 143 R C 2.313 178.611 176.300 -0.003 0.000 1.133 143 R CA 1.988 58.083 56.100 -0.010 0.000 0.935 143 R CB -0.231 30.057 30.300 -0.020 0.000 0.853 143 R HN 0.273 nan 8.270 nan 0.000 0.433 144 M N 0.123 119.727 119.600 0.006 0.000 2.099 144 M HA -0.022 4.458 4.480 -0.000 0.000 0.262 144 M C 1.359 177.668 176.300 0.016 0.000 1.067 144 M CA 0.854 56.163 55.300 0.014 0.000 1.124 144 M CB -0.710 31.908 32.600 0.029 0.000 1.353 144 M HN 0.063 nan 8.290 nan 0.000 0.410 145 A N 0.855 123.691 122.820 0.027 0.000 2.466 145 A HA 0.005 4.325 4.320 -0.000 0.000 0.238 145 A C 1.199 178.785 177.584 0.004 0.000 1.074 145 A CA 0.209 52.260 52.037 0.023 0.000 0.774 145 A CB 0.128 19.151 19.000 0.039 0.000 1.015 145 A HN 0.642 nan 8.150 nan 0.000 0.498 146 E N -1.044 119.151 120.200 -0.009 0.000 3.912 146 E HA -0.318 4.032 4.350 -0.000 0.000 0.335 146 E C 0.990 177.570 176.600 -0.035 0.000 0.654 146 E CA 1.687 58.075 56.400 -0.020 0.000 1.177 146 E CB -1.455 28.240 29.700 -0.008 0.000 1.650 146 E HN 1.176 nan 8.360 nan 0.000 0.430 147 A N -0.269 122.531 122.820 -0.034 0.000 2.197 147 A HA 0.187 4.507 4.320 -0.000 0.000 0.210 147 A C 1.282 178.817 177.584 -0.082 0.000 1.180 147 A CA 0.411 52.418 52.037 -0.049 0.000 0.846 147 A CB 0.179 19.162 19.000 -0.030 0.000 0.884 147 A HN 0.244 nan 8.150 nan 0.000 0.487 148 N N -0.518 118.133 118.700 -0.081 0.000 2.351 148 N HA 0.110 4.850 4.740 -0.000 0.000 0.254 148 N C 0.826 176.226 175.510 -0.185 0.000 1.241 148 N CA -0.206 52.754 53.050 -0.150 0.000 0.883 148 N CB 0.324 38.795 38.487 -0.026 0.000 1.202 148 N HN 0.261 nan 8.380 nan 0.000 0.512 149 R N 0.861 121.278 120.500 -0.138 0.000 2.377 149 R HA 0.010 4.350 4.340 -0.000 0.000 0.207 149 R C 1.534 177.750 176.300 -0.141 0.000 1.075 149 R CA 0.379 56.422 56.100 -0.096 0.000 1.035 149 R CB 0.061 30.325 30.300 -0.060 0.000 0.857 149 R HN 0.217 nan 8.270 nan 0.000 0.475 150 A N -0.628 122.004 122.820 -0.313 0.000 2.016 150 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 150 A C 1.236 178.668 177.584 -0.255 0.000 1.162 150 A CA 0.734 52.543 52.037 -0.380 0.000 0.662 150 A CB -0.151 18.459 19.000 -0.649 0.000 0.812 150 A HN 0.467 nan 8.150 nan 0.000 0.450 151 Y N -1.253 118.953 120.300 -0.157 0.000 2.462 151 Y HA 0.333 4.883 4.550 -0.000 0.000 0.261 151 Y C 1.854 177.631 175.900 -0.205 0.000 1.146 151 Y CA 0.006 57.882 58.100 -0.372 0.000 1.283 151 Y CB 0.315 38.362 38.460 -0.689 0.000 1.090 151 Y HN 0.268 nan 8.280 nan 0.000 0.526 152 A N 1.187 124.079 122.820 0.119 0.000 2.900 152 A HA -0.006 4.314 4.320 -0.000 0.000 0.246 152 A C 0.737 178.478 177.584 0.262 0.000 1.725 152 A CA 0.281 52.403 52.037 0.140 0.000 1.400 152 A CB -1.310 17.746 19.000 0.093 0.000 0.973 152 A HN 0.589 nan 8.150 nan 0.000 0.635 153 H N -3.560 115.631 119.070 0.201 0.000 3.170 153 H HA 0.112 4.668 4.556 -0.000 0.000 0.264 153 H C 0.820 176.308 175.328 0.266 0.000 1.113 153 H CA 0.129 56.298 56.048 0.202 0.000 1.194 153 H CB -0.592 29.267 29.762 0.163 0.000 1.553 153 H HN 0.624 nan 8.280 nan 0.000 0.538 154 Y N 1.757 121.828 120.300 -0.382 0.000 2.200 154 Y HA -0.187 4.363 4.550 -0.000 0.000 0.290 154 Y C 2.461 178.270 175.900 -0.151 0.000 1.137 154 Y CA 1.155 59.076 58.100 -0.298 0.000 1.163 154 Y CB 0.113 38.382 38.460 -0.319 0.000 0.988 154 Y HN 0.203 nan 8.280 nan 0.000 0.518 155 R N -1.741 118.842 120.500 0.139 0.000 1.207 155 R HA -0.324 4.016 4.340 -0.000 0.000 0.017 155 R C -0.591 175.881 176.300 0.287 0.000 0.961 155 R CA 1.839 58.042 56.100 0.170 0.000 1.977 155 R CB -1.362 29.025 30.300 0.144 0.000 0.138 155 R HN 0.456 nan 8.270 nan 0.000 0.729 156 W N 0.000 121.338 121.300 0.063 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.370 57.345 0.042 0.000 1.226 156 W CB 0.000 29.485 29.460 0.041 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535