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 5ca2_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTSPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.476 176.519 -0.071 0.000 1.175 5 W CA 0.000 57.313 57.345 -0.053 0.000 1.226 5 W CB 0.000 29.263 29.460 -0.329 0.000 1.126 6 G N 0.856 109.692 108.800 0.059 0.000 2.772 6 G HA2 0.555 4.484 3.960 -0.052 0.000 0.284 6 G HA3 0.555 4.484 3.960 -0.052 0.000 0.284 6 G C -2.047 172.780 174.900 -0.121 0.000 1.217 6 G CA -0.523 44.449 45.100 -0.212 0.000 0.831 6 G HN 0.467 nan 8.290 nan 0.000 0.523 7 Y N 0.596 120.885 120.300 -0.018 0.000 2.682 7 Y HA 0.469 4.980 4.550 -0.065 0.000 0.251 7 Y C 1.382 177.227 175.900 -0.092 0.000 1.172 7 Y CA -0.184 57.911 58.100 -0.008 0.000 1.186 7 Y CB 1.064 39.505 38.460 -0.031 0.000 1.216 7 Y HN 0.655 nan 8.280 nan 0.000 0.540 8 G N -0.006 108.795 108.800 0.002 0.000 2.537 8 G HA2 0.170 4.098 3.960 -0.052 0.000 0.297 8 G HA3 0.170 4.098 3.960 -0.052 0.000 0.297 8 G C 0.657 175.523 174.900 -0.057 0.000 1.310 8 G CA -0.494 44.597 45.100 -0.015 0.000 1.027 8 G HN 0.152 nan 8.290 nan 0.000 0.505 9 K N -1.417 118.913 120.400 -0.118 0.000 2.211 9 K HA -0.056 4.232 4.320 -0.052 0.000 0.203 9 K C 1.786 178.130 176.600 -0.427 0.000 1.050 9 K CA 1.417 57.545 56.287 -0.266 0.000 0.945 9 K CB -0.140 32.138 32.500 -0.370 0.000 0.732 9 K HN 0.656 nan 8.250 nan 0.000 0.451 10 H N -1.450 117.561 119.070 -0.098 0.000 2.592 10 H HA 0.116 4.639 4.556 -0.055 0.000 0.265 10 H C 0.186 175.194 175.328 -0.533 0.000 0.955 10 H CA 0.675 56.557 56.048 -0.276 0.000 1.175 10 H CB 0.447 30.124 29.762 -0.142 0.000 1.433 10 H HN 0.328 nan 8.280 nan 0.000 0.537 11 N N -0.442 118.148 118.700 -0.183 0.000 2.232 11 N HA 0.100 4.808 4.740 -0.052 0.000 0.240 11 N C 0.491 176.106 175.510 0.175 0.000 1.307 11 N CA 0.094 53.114 53.050 -0.051 0.000 0.859 11 N CB -0.070 38.431 38.487 0.023 0.000 1.260 11 N HN 0.121 nan 8.380 nan 0.000 0.501 12 G N 1.256 110.102 108.800 0.076 0.000 2.651 12 G HA2 0.290 4.219 3.960 -0.052 0.000 0.260 12 G HA3 0.290 4.219 3.960 -0.052 0.000 0.260 12 G C -1.470 173.162 174.900 -0.447 0.000 1.216 12 G CA -1.098 43.979 45.100 -0.039 0.000 0.913 12 G HN -0.066 nan 8.290 nan 0.000 0.535 13 P HA -0.197 nan 4.420 nan 0.000 0.218 13 P C 1.834 178.638 177.300 -0.826 0.000 1.152 13 P CA 1.728 63.801 63.100 -1.711 0.000 0.857 13 P CB 0.151 31.152 31.700 -1.164 0.000 0.787 14 E N -1.378 118.576 120.200 -0.409 0.000 2.401 14 E HA -0.227 4.091 4.350 -0.052 0.000 0.199 14 E C 1.201 177.736 176.600 -0.109 0.000 1.023 14 E CA 1.403 57.669 56.400 -0.224 0.000 0.859 14 E CB -1.022 28.555 29.700 -0.206 0.000 0.780 14 E HN 0.486 nan 8.360 nan 0.000 0.523 15 H N -1.703 117.357 119.070 -0.017 0.000 2.740 15 H HA 0.064 4.589 4.556 -0.050 0.000 0.265 15 H C 1.053 176.512 175.328 0.219 0.000 0.978 15 H CA -0.008 56.108 56.048 0.113 0.000 1.198 15 H CB 0.076 29.899 29.762 0.102 0.000 1.467 15 H HN 0.194 nan 8.280 nan 0.000 0.511 16 W N 1.856 123.285 121.300 0.214 0.000 2.350 16 W HA -0.164 4.466 4.660 -0.050 0.000 0.289 16 W C 2.379 179.008 176.519 0.184 0.000 1.215 16 W CA 1.389 58.847 57.345 0.188 0.000 1.236 16 W CB -1.342 28.161 29.460 0.072 0.000 1.130 16 W HN 0.582 nan 8.180 nan 0.000 0.541 17 H N -0.440 118.795 119.070 0.274 0.000 2.426 17 H HA -0.112 4.412 4.556 -0.052 0.000 0.298 17 H C 1.887 177.278 175.328 0.106 0.000 1.107 17 H CA 2.029 58.174 56.048 0.162 0.000 1.298 17 H CB -0.745 29.064 29.762 0.077 0.000 1.377 17 H HN 0.044 nan 8.280 nan 0.000 0.519 18 K N 0.077 120.204 120.400 -0.455 0.000 2.103 18 K HA -0.131 4.158 4.320 -0.052 0.000 0.207 18 K C 1.379 177.859 176.600 -0.200 0.000 1.048 18 K CA 1.685 57.775 56.287 -0.329 0.000 0.930 18 K CB 0.107 32.441 32.500 -0.276 0.000 0.716 18 K HN 0.486 nan 8.250 nan 0.000 0.444 19 D N -0.959 119.302 120.400 -0.232 0.000 2.338 19 D HA 0.036 4.645 4.640 -0.052 0.000 0.208 19 D C -0.270 175.488 176.300 -0.903 0.000 0.997 19 D CA 0.654 54.314 54.000 -0.567 0.000 0.880 19 D CB 0.514 40.906 40.800 -0.679 0.000 0.980 19 D HN 0.050 nan 8.370 nan 0.000 0.509 20 F N 0.781 120.723 119.950 -0.013 0.000 2.564 20 F HA 0.294 4.789 4.527 -0.054 0.000 0.361 20 F C -1.788 174.034 175.800 0.037 0.000 1.161 20 F CA -2.030 55.958 58.000 -0.019 0.000 1.198 20 F CB 1.627 40.573 39.000 -0.089 0.000 1.424 20 F HN -0.237 nan 8.300 nan 0.000 0.517 21 P HA -0.227 nan 4.420 nan 0.000 0.218 21 P C 1.877 179.252 177.300 0.125 0.000 1.146 21 P CA 1.343 64.512 63.100 0.114 0.000 0.820 21 P CB 0.490 32.224 31.700 0.057 0.000 0.778 22 I N -1.126 119.520 120.570 0.127 0.000 3.083 22 I HA -0.168 3.970 4.170 -0.052 0.000 0.273 22 I C 1.926 178.111 176.117 0.115 0.000 1.297 22 I CA 0.497 61.859 61.300 0.103 0.000 1.452 22 I CB -0.226 37.825 38.000 0.086 0.000 1.078 22 I HN -0.116 nan 8.210 nan 0.000 0.484 23 A N 0.513 123.429 122.820 0.160 0.000 2.024 23 A HA -0.207 4.082 4.320 -0.052 0.000 0.220 23 A C 2.036 179.684 177.584 0.107 0.000 1.164 23 A CA 1.471 53.614 52.037 0.176 0.000 0.643 23 A CB -0.286 18.873 19.000 0.265 0.000 0.806 23 A HN 0.465 nan 8.150 nan 0.000 0.451 24 K N -0.158 120.293 120.400 0.086 0.000 2.440 24 K HA 0.211 4.500 4.320 -0.052 0.000 0.206 24 K C 0.973 177.596 176.600 0.039 0.000 1.025 24 K CA 0.148 56.458 56.287 0.038 0.000 1.135 24 K CB 0.468 32.979 32.500 0.018 0.000 0.856 24 K HN 0.387 nan 8.250 nan 0.000 0.502 25 G N 1.298 110.130 108.800 0.055 0.000 2.647 25 G HA2 -0.090 3.839 3.960 -0.052 0.000 0.271 25 G HA3 -0.090 3.839 3.960 -0.052 0.000 0.271 25 G C 0.612 175.539 174.900 0.046 0.000 1.300 25 G CA -0.265 44.865 45.100 0.051 0.000 0.997 25 G HN 0.079 nan 8.290 nan 0.000 0.533 26 E N -0.475 119.754 120.200 0.048 0.000 2.318 26 E HA -0.026 4.292 4.350 -0.052 0.000 0.193 26 E C 1.540 178.183 176.600 0.071 0.000 0.998 26 E CA 0.447 56.877 56.400 0.050 0.000 0.859 26 E CB 0.218 29.945 29.700 0.045 0.000 0.812 26 E HN 0.661 nan 8.360 nan 0.000 0.492 27 R N 0.683 121.236 120.500 0.088 0.000 2.795 27 R HA 0.290 4.598 4.340 -0.052 0.000 0.320 27 R C -0.017 176.378 176.300 0.157 0.000 1.223 27 R CA -0.399 55.781 56.100 0.133 0.000 1.305 27 R CB 0.394 30.775 30.300 0.134 0.000 1.318 27 R HN -0.214 nan 8.270 nan 0.000 0.636 28 Q N 0.964 120.841 119.800 0.128 0.000 2.306 28 Q HA 0.358 4.667 4.340 -0.052 0.000 0.241 28 Q C -0.408 175.676 176.000 0.139 0.000 0.948 28 Q CA 0.014 55.891 55.803 0.123 0.000 0.886 28 Q CB 2.039 30.825 28.738 0.081 0.000 1.227 28 Q HN 0.319 nan 8.270 nan 0.000 0.457 29 S N 2.219 117.992 115.700 0.122 0.000 2.600 29 S HA 0.659 5.098 4.470 -0.052 0.000 0.300 29 S C -2.344 172.214 174.600 -0.069 0.000 1.087 29 S CA -1.118 57.094 58.200 0.020 0.000 0.965 29 S CB 2.168 65.354 63.200 -0.024 0.000 1.089 29 S HN 0.468 nan 8.310 nan 0.000 0.496 30 P HA 0.543 nan 4.420 nan 0.000 0.282 30 P C -0.972 176.112 177.300 -0.359 0.000 1.287 30 P CA -0.433 62.270 63.100 -0.663 0.000 0.792 30 P CB 0.880 32.011 31.700 -0.949 0.000 1.163 31 V N -3.866 115.831 119.914 -0.361 0.000 3.160 31 V HA 0.565 4.654 4.120 -0.052 0.000 0.310 31 V C -0.968 175.034 176.094 -0.152 0.000 1.181 31 V CA -1.046 61.115 62.300 -0.233 0.000 1.047 31 V CB 1.436 33.046 31.823 -0.354 0.000 1.068 31 V HN 0.455 nan 8.190 nan 0.000 0.441 32 D N 0.695 121.005 120.400 -0.151 0.000 2.264 32 D HA 0.444 5.053 4.640 -0.052 0.000 0.250 32 D C -0.402 175.784 176.300 -0.191 0.000 1.113 32 D CA -0.112 53.811 54.000 -0.129 0.000 0.871 32 D CB 0.929 41.664 40.800 -0.108 0.000 1.167 32 D HN 0.663 nan 8.370 nan 0.000 0.447 33 I N 3.488 123.920 120.570 -0.229 0.000 2.291 33 I HA 0.117 4.256 4.170 -0.052 0.000 0.290 33 I C -0.042 175.859 176.117 -0.359 0.000 1.050 33 I CA -0.568 60.490 61.300 -0.402 0.000 1.245 33 I CB 0.974 38.581 38.000 -0.656 0.000 1.405 33 I HN 0.369 nan 8.210 nan 0.000 0.478 34 D N 5.364 125.603 120.400 -0.269 0.000 2.365 34 D HA 0.030 4.639 4.640 -0.052 0.000 0.237 34 D C 1.404 177.588 176.300 -0.193 0.000 1.190 34 D CA -0.250 53.649 54.000 -0.168 0.000 0.867 34 D CB 1.271 42.019 40.800 -0.087 0.000 1.050 34 D HN 0.648 nan 8.370 nan 0.000 0.491 35 T N 1.235 115.653 114.554 -0.226 0.000 2.929 35 T HA -0.164 4.155 4.350 -0.052 0.000 0.271 35 T C 1.376 175.941 174.700 -0.226 0.000 1.085 35 T CA 1.003 62.989 62.100 -0.191 0.000 1.125 35 T CB -0.223 68.575 68.868 -0.118 0.000 0.874 35 T HN 0.472 nan 8.240 nan 0.000 0.494 36 H N 0.292 119.376 119.070 0.024 0.000 2.525 36 H HA 0.194 4.719 4.556 -0.052 0.000 0.275 36 H C 1.896 177.231 175.328 0.011 0.000 0.984 36 H CA 1.253 57.317 56.048 0.025 0.000 1.264 36 H CB 0.056 29.827 29.762 0.015 0.000 1.432 36 H HN 0.409 nan 8.280 nan 0.000 0.549 37 T N 0.456 115.057 114.554 0.078 0.000 3.037 37 T HA 0.242 4.560 4.350 -0.052 0.000 0.251 37 T C 1.034 175.744 174.700 0.017 0.000 1.079 37 T CA 0.148 62.270 62.100 0.038 0.000 1.067 37 T CB 0.016 68.893 68.868 0.014 0.000 0.948 37 T HN 0.299 nan 8.240 nan 0.000 0.496 38 A N 2.152 124.974 122.820 0.003 0.000 2.511 38 A HA 0.330 4.618 4.320 -0.052 0.000 0.242 38 A C 0.482 178.091 177.584 0.041 0.000 1.069 38 A CA 0.014 52.064 52.037 0.022 0.000 0.763 38 A CB 0.184 19.218 19.000 0.058 0.000 1.001 38 A HN -0.020 nan 8.150 nan 0.000 0.498 39 K N 2.612 123.033 120.400 0.036 0.000 2.267 39 K HA 0.138 4.426 4.320 -0.052 0.000 0.282 39 K C -0.922 175.680 176.600 0.003 0.000 1.078 39 K CA -0.307 55.997 56.287 0.028 0.000 0.903 39 K CB 0.271 32.780 32.500 0.015 0.000 1.111 39 K HN 0.651 nan 8.250 nan 0.000 0.475 40 Y N 3.401 123.648 120.300 -0.088 0.000 2.650 40 Y HA -0.002 4.516 4.550 -0.053 0.000 0.331 40 Y C -0.217 175.631 175.900 -0.086 0.000 1.165 40 Y CA -0.015 58.002 58.100 -0.139 0.000 1.473 40 Y CB 0.385 38.767 38.460 -0.131 0.000 1.224 40 Y HN 0.465 nan 8.280 nan 0.000 0.533 41 D N 9.218 129.164 120.400 -0.757 0.000 2.440 41 D HA 0.284 4.892 4.640 -0.052 0.000 0.239 41 D C -2.113 173.671 176.300 -0.860 0.000 1.084 41 D CA -2.659 50.998 54.000 -0.572 0.000 0.843 41 D CB 1.879 42.516 40.800 -0.272 0.000 1.097 41 D HN 0.356 nan 8.370 nan 0.000 0.531 42 P HA -0.087 nan 4.420 nan 0.000 0.223 42 P C 0.979 178.167 177.300 -0.187 0.000 1.151 42 P CA 0.582 63.443 63.100 -0.400 0.000 0.787 42 P CB 0.111 31.788 31.700 -0.038 0.000 0.788 43 S N -1.619 113.982 115.700 -0.165 0.000 2.607 43 S HA 0.036 4.474 4.470 -0.052 0.000 0.224 43 S C 0.773 175.331 174.600 -0.071 0.000 0.969 43 S CA -0.210 57.939 58.200 -0.085 0.000 0.927 43 S CB -0.956 62.207 63.200 -0.062 0.000 0.772 43 S HN -0.062 nan 8.310 nan 0.000 0.533 44 L N 2.668 123.821 121.223 -0.116 0.000 2.313 44 L HA 0.446 4.755 4.340 -0.052 0.000 0.282 44 L C 0.072 176.943 176.870 0.002 0.000 1.092 44 L CA 0.077 54.890 54.840 -0.046 0.000 0.831 44 L CB 0.732 42.727 42.059 -0.108 0.000 1.159 44 L HN 0.109 nan 8.230 nan 0.000 0.442 45 K N 5.458 125.887 120.400 0.049 0.000 2.126 45 K HA 0.392 4.681 4.320 -0.052 0.000 0.257 45 K C -2.239 174.432 176.600 0.119 0.000 1.007 45 K CA -1.404 54.914 56.287 0.052 0.000 0.928 45 K CB 0.236 32.749 32.500 0.022 0.000 1.013 45 K HN 0.391 nan 8.250 nan 0.000 0.473 46 P HA 0.047 nan 4.420 nan 0.000 0.271 46 P C -0.654 176.666 177.300 0.034 0.000 1.216 46 P CA -0.148 63.010 63.100 0.097 0.000 0.776 46 P CB 0.465 32.191 31.700 0.043 0.000 0.881 47 L N 1.521 122.751 121.223 0.012 0.000 2.426 47 L HA 0.216 4.524 4.340 -0.052 0.000 0.271 47 L C 0.913 177.704 176.870 -0.132 0.000 1.169 47 L CA 0.336 55.089 54.840 -0.145 0.000 0.836 47 L CB 0.525 42.446 42.059 -0.230 0.000 1.112 47 L HN 0.386 nan 8.230 nan 0.000 0.465 48 S N 2.336 117.934 115.700 -0.170 0.000 2.669 48 S HA 0.481 4.920 4.470 -0.052 0.000 0.315 48 S C -0.733 173.729 174.600 -0.229 0.000 1.106 48 S CA -0.591 57.511 58.200 -0.163 0.000 1.107 48 S CB 0.835 63.963 63.200 -0.120 0.000 0.990 48 S HN 0.262 nan 8.310 nan 0.000 0.471 49 V N 4.934 124.678 119.914 -0.284 0.000 2.347 49 V HA 0.480 4.568 4.120 -0.052 0.000 0.280 49 V C -0.223 175.631 176.094 -0.401 0.000 1.021 49 V CA -0.551 61.461 62.300 -0.479 0.000 0.847 49 V CB 1.531 32.986 31.823 -0.613 0.000 0.990 49 V HN 0.860 nan 8.190 nan 0.000 0.444 50 S N 5.383 120.892 115.700 -0.318 0.000 2.532 50 S HA 0.478 4.916 4.470 -0.052 0.000 0.256 50 S C -0.495 174.140 174.600 0.058 0.000 1.298 50 S CA -0.409 57.723 58.200 -0.113 0.000 1.166 50 S CB 0.210 63.385 63.200 -0.041 0.000 1.022 50 S HN 0.651 nan 8.310 nan 0.000 0.480 51 Y N 1.554 121.836 120.300 -0.031 0.000 2.660 51 Y HA 0.151 4.671 4.550 -0.050 0.000 0.254 51 Y C 1.638 177.532 175.900 -0.011 0.000 1.176 51 Y CA -1.690 56.393 58.100 -0.028 0.000 1.195 51 Y CB -0.279 38.156 38.460 -0.042 0.000 1.190 51 Y HN 0.578 nan 8.280 nan 0.000 0.535 52 D N -0.367 120.109 120.400 0.125 0.000 2.218 52 D HA -0.216 4.392 4.640 -0.052 0.000 0.204 52 D C 1.219 177.561 176.300 0.069 0.000 0.976 52 D CA 1.007 55.051 54.000 0.073 0.000 0.853 52 D CB 0.167 40.989 40.800 0.037 0.000 0.939 52 D HN 0.279 nan 8.370 nan 0.000 0.481 53 Q N 0.316 120.165 119.800 0.081 0.000 2.220 53 Q HA 0.351 4.659 4.340 -0.052 0.000 0.205 53 Q C -0.158 175.897 176.000 0.093 0.000 0.865 53 Q CA -0.207 55.639 55.803 0.072 0.000 0.960 53 Q CB 0.552 29.326 28.738 0.059 0.000 1.097 53 Q HN 0.337 nan 8.270 nan 0.000 0.493 54 A N 0.129 123.017 122.820 0.114 0.000 2.540 54 A HA 0.223 4.512 4.320 -0.052 0.000 0.239 54 A C -0.151 177.566 177.584 0.222 0.000 1.061 54 A CA 0.474 52.613 52.037 0.170 0.000 0.758 54 A CB 0.219 19.307 19.000 0.146 0.000 0.991 54 A HN 0.235 nan 8.150 nan 0.000 0.502 55 T N 2.760 117.489 114.554 0.292 0.000 2.977 55 T HA 0.426 4.744 4.350 -0.052 0.000 0.346 55 T C 0.225 174.974 174.700 0.082 0.000 1.140 55 T CA -0.053 62.145 62.100 0.162 0.000 1.040 55 T CB 0.315 69.248 68.868 0.108 0.000 1.046 55 T HN 0.908 nan 8.240 nan 0.000 0.494 56 S N 3.208 118.850 115.700 -0.098 0.000 2.580 56 S HA 0.531 4.969 4.470 -0.052 0.000 0.274 56 S C 0.840 175.309 174.600 -0.219 0.000 1.329 56 S CA -0.828 57.071 58.200 -0.502 0.000 1.036 56 S CB 1.038 63.954 63.200 -0.474 0.000 0.919 56 S HN 0.558 nan 8.310 nan 0.000 0.515 57 L N 0.832 121.927 121.223 -0.214 0.000 2.541 57 L HA 0.404 4.712 4.340 -0.052 0.000 0.187 57 L C 0.815 177.664 176.870 -0.034 0.000 1.098 57 L CA -0.028 54.756 54.840 -0.094 0.000 0.846 57 L CB 0.072 42.089 42.059 -0.070 0.000 1.151 57 L HN 0.889 nan 8.230 nan 0.000 0.492 58 R N -0.689 119.784 120.500 -0.045 0.000 2.733 58 R HA 0.554 4.862 4.340 -0.052 0.000 0.272 58 R C -1.486 174.764 176.300 -0.083 0.000 1.029 58 R CA -0.640 55.463 56.100 0.005 0.000 0.888 58 R CB 1.531 31.815 30.300 -0.027 0.000 1.251 58 R HN -0.018 nan 8.270 nan 0.000 0.464 59 I N 1.546 122.034 120.570 -0.137 0.000 2.474 59 I HA 0.647 4.786 4.170 -0.052 0.000 0.294 59 I C -1.668 174.351 176.117 -0.164 0.000 1.005 59 I CA -1.467 59.664 61.300 -0.282 0.000 1.113 59 I CB 1.835 39.451 38.000 -0.639 0.000 1.289 59 I HN 0.726 nan 8.210 nan 0.000 0.436 60 L N 7.531 128.690 121.223 -0.108 0.000 2.445 60 L HA 0.540 4.848 4.340 -0.052 0.000 0.262 60 L C -1.517 175.352 176.870 -0.001 0.000 0.974 60 L CA -0.384 54.422 54.840 -0.058 0.000 0.822 60 L CB 1.884 43.916 42.059 -0.045 0.000 1.339 60 L HN 0.634 nan 8.230 nan 0.000 0.409 61 N N 2.471 121.167 118.700 -0.007 0.000 2.439 61 N HA 0.211 4.919 4.740 -0.052 0.000 0.249 61 N C -0.364 175.150 175.510 0.008 0.000 1.003 61 N CA -0.321 52.749 53.050 0.033 0.000 0.942 61 N CB 0.793 39.285 38.487 0.008 0.000 1.115 61 N HN 0.783 nan 8.380 nan 0.000 0.505 62 N N 3.115 121.829 118.700 0.023 0.000 2.268 62 N HA 0.161 4.869 4.740 -0.052 0.000 0.204 62 N C 1.035 176.453 175.510 -0.154 0.000 1.124 62 N CA 0.319 53.358 53.050 -0.018 0.000 0.838 62 N CB 0.013 38.528 38.487 0.046 0.000 0.994 62 N HN 0.677 nan 8.380 nan 0.000 0.489 63 G N -0.124 108.584 108.800 -0.153 0.000 2.225 63 G HA2 -0.306 3.623 3.960 -0.052 0.000 0.254 63 G HA3 -0.306 3.623 3.960 -0.052 0.000 0.254 63 G C 0.660 175.362 174.900 -0.329 0.000 0.988 63 G CA 0.571 45.503 45.100 -0.280 0.000 0.625 63 G HN 0.558 nan 8.290 nan 0.000 0.527 64 H N -0.392 118.761 119.070 0.138 0.000 3.017 64 H HA 0.654 5.215 4.556 0.008 0.000 0.255 64 H C 1.251 176.713 175.328 0.224 0.000 0.990 64 H CA 1.364 57.551 56.048 0.232 0.000 1.205 64 H CB 1.017 30.866 29.762 0.145 0.000 1.460 64 H HN 1.249 nan 8.280 nan 0.000 0.478 65 A N 0.783 123.742 122.820 0.231 0.000 2.428 65 A HA 0.427 4.715 4.320 -0.052 0.000 0.304 65 A C -1.889 175.833 177.584 0.230 0.000 1.085 65 A CA -0.734 51.411 52.037 0.179 0.000 0.605 65 A CB 0.112 19.107 19.000 -0.007 0.000 1.393 65 A HN 0.099 nan 8.150 nan 0.000 0.541 66 F N 0.499 120.541 119.950 0.153 0.000 2.495 66 F HA 0.783 5.266 4.527 -0.073 0.000 0.327 66 F C -0.495 175.328 175.800 0.038 0.000 1.103 66 F CA -0.882 57.129 58.000 0.019 0.000 0.949 66 F CB 1.287 40.244 39.000 -0.072 0.000 1.142 66 F HN 0.501 nan 8.300 nan 0.000 0.457 67 N N 2.434 121.173 118.700 0.065 0.000 2.321 67 N HA 0.582 5.291 4.740 -0.052 0.000 0.299 67 N C -1.713 173.692 175.510 -0.175 0.000 1.048 67 N CA -0.992 52.033 53.050 -0.042 0.000 0.836 67 N CB 2.839 41.316 38.487 -0.016 0.000 1.269 67 N HN 0.426 nan 8.380 nan 0.000 0.486 68 V N 2.190 121.867 119.914 -0.395 0.000 2.370 68 V HA 0.231 4.320 4.120 -0.052 0.000 0.283 68 V C -0.186 175.716 176.094 -0.320 0.000 1.023 68 V CA -0.509 61.460 62.300 -0.551 0.000 0.857 68 V CB 1.156 32.336 31.823 -1.072 0.000 0.985 68 V HN 0.660 nan 8.190 nan 0.000 0.443 69 E N 3.971 124.015 120.200 -0.260 0.000 2.214 69 E HA 0.642 4.960 4.350 -0.052 0.000 0.274 69 E C -1.366 175.062 176.600 -0.287 0.000 0.977 69 E CA -0.383 55.948 56.400 -0.114 0.000 0.827 69 E CB 1.850 31.508 29.700 -0.069 0.000 1.130 69 E HN 0.492 nan 8.360 nan 0.000 0.394 70 F N 0.585 120.528 119.950 -0.012 0.000 2.556 70 F HA 0.188 4.684 4.527 -0.052 0.000 0.327 70 F C 0.230 176.049 175.800 0.032 0.000 1.059 70 F CA -1.097 56.913 58.000 0.017 0.000 0.953 70 F CB 1.277 40.277 39.000 0.001 0.000 1.227 70 F HN 0.318 nan 8.300 nan 0.000 0.478 71 D N 1.574 122.098 120.400 0.207 0.000 2.338 71 D HA 0.075 4.684 4.640 -0.052 0.000 0.255 71 D C -0.200 176.210 176.300 0.184 0.000 1.237 71 D CA -0.147 53.943 54.000 0.150 0.000 0.883 71 D CB 0.423 41.287 40.800 0.107 0.000 1.087 71 D HN 0.531 nan 8.370 nan 0.000 0.485 72 D N 1.271 121.795 120.400 0.207 0.000 2.772 72 D HA -0.022 4.586 4.640 -0.052 0.000 0.272 72 D C 0.548 177.012 176.300 0.272 0.000 1.314 72 D CA -0.298 53.850 54.000 0.247 0.000 0.835 72 D CB -0.341 40.699 40.800 0.399 0.000 1.080 72 D HN 0.193 nan 8.370 nan 0.000 0.482 73 S N -1.131 114.678 115.700 0.182 0.000 2.558 73 S HA 0.093 4.532 4.470 -0.052 0.000 0.217 73 S C 0.686 175.360 174.600 0.124 0.000 0.975 73 S CA -0.056 58.239 58.200 0.160 0.000 0.912 73 S CB 0.091 63.357 63.200 0.111 0.000 0.776 73 S HN 0.290 nan 8.310 nan 0.000 0.526 74 Q N 0.044 119.903 119.800 0.098 0.000 2.511 74 Q HA 0.325 4.633 4.340 -0.052 0.000 0.289 74 Q C -1.926 174.091 176.000 0.029 0.000 1.021 74 Q CA -0.891 54.947 55.803 0.059 0.000 0.785 74 Q CB 1.142 29.909 28.738 0.050 0.000 1.472 74 Q HN -0.004 nan 8.270 nan 0.000 0.411 75 D N 1.650 122.051 120.400 0.002 0.000 2.662 75 D HA 0.040 4.648 4.640 -0.052 0.000 0.228 75 D C 0.364 176.669 176.300 0.009 0.000 1.093 75 D CA 0.584 54.572 54.000 -0.022 0.000 1.075 75 D CB 0.287 41.067 40.800 -0.033 0.000 1.122 75 D HN 0.278 nan 8.370 nan 0.000 0.475 76 K N 0.272 120.688 120.400 0.026 0.000 2.044 76 K HA 0.154 4.442 4.320 -0.052 0.000 0.204 76 K C 0.653 177.292 176.600 0.065 0.000 1.045 76 K CA 0.542 56.859 56.287 0.050 0.000 0.951 76 K CB 0.418 32.960 32.500 0.071 0.000 0.738 76 K HN 0.168 nan 8.250 nan 0.000 0.443 77 A N 1.599 124.454 122.820 0.058 0.000 2.332 77 A HA 0.498 4.786 4.320 -0.052 0.000 0.300 77 A C -0.591 177.096 177.584 0.172 0.000 1.153 77 A CA -0.683 51.436 52.037 0.136 0.000 0.764 77 A CB 0.874 19.808 19.000 -0.110 0.000 1.174 77 A HN 0.055 nan 8.150 nan 0.000 0.467 78 V N 0.600 120.648 119.914 0.222 0.000 3.102 78 V HA 0.830 4.919 4.120 -0.052 0.000 0.312 78 V C -0.937 175.198 176.094 0.069 0.000 1.135 78 V CA -0.999 61.388 62.300 0.146 0.000 1.022 78 V CB 1.953 33.792 31.823 0.027 0.000 1.056 78 V HN 0.809 nan 8.190 nan 0.000 0.436 79 L N 2.437 123.657 121.223 -0.005 0.000 2.385 79 L HA 0.772 5.081 4.340 -0.052 0.000 0.273 79 L C -0.597 176.181 176.870 -0.154 0.000 0.990 79 L CA -0.455 54.256 54.840 -0.215 0.000 0.821 79 L CB 1.896 43.637 42.059 -0.530 0.000 1.279 79 L HN 1.137 nan 8.230 nan 0.000 0.412 80 K N 2.538 122.833 120.400 -0.175 0.000 2.556 80 K HA 0.832 5.121 4.320 -0.052 0.000 0.289 80 K C -0.212 176.299 176.600 -0.147 0.000 1.040 80 K CA -0.246 55.974 56.287 -0.111 0.000 0.894 80 K CB 1.773 34.241 32.500 -0.053 0.000 1.547 80 K HN 0.689 nan 8.250 nan 0.000 0.417 81 G N -0.518 108.220 108.800 -0.103 0.000 2.632 81 G HA2 0.186 4.114 3.960 -0.052 0.000 0.224 81 G HA3 0.186 4.114 3.960 -0.052 0.000 0.224 81 G C 0.564 175.386 174.900 -0.131 0.000 1.341 81 G CA 0.423 45.467 45.100 -0.094 0.000 0.880 81 G HN 1.834 nan 8.290 nan 0.000 0.566 82 G N -0.858 107.886 108.800 -0.094 0.000 2.574 82 G HA2 -0.014 3.914 3.960 -0.052 0.000 0.286 82 G HA3 -0.014 3.914 3.960 -0.052 0.000 0.286 82 G C -0.384 174.497 174.900 -0.031 0.000 1.212 82 G CA 1.604 46.651 45.100 -0.089 0.000 0.979 82 G HN 1.571 nan 8.290 nan 0.000 0.557 83 P HA 0.247 nan 4.420 nan 0.000 0.251 83 P C 0.919 178.183 177.300 -0.061 0.000 1.223 83 P CA 0.269 63.356 63.100 -0.021 0.000 0.796 83 P CB 0.081 31.784 31.700 0.005 0.000 1.068 84 L N 0.534 121.682 121.223 -0.126 0.000 2.436 84 L HA 0.290 4.599 4.340 -0.052 0.000 0.265 84 L C 0.440 177.318 176.870 0.013 0.000 1.168 84 L CA 0.056 54.839 54.840 -0.095 0.000 0.815 84 L CB 0.208 42.123 42.059 -0.240 0.000 1.109 84 L HN -0.189 nan 8.230 nan 0.000 0.462 85 D N 1.619 122.084 120.400 0.108 0.000 2.492 85 D HA 0.515 5.124 4.640 -0.052 0.000 0.248 85 D C 0.266 176.625 176.300 0.099 0.000 1.101 85 D CA 0.307 54.352 54.000 0.074 0.000 0.840 85 D CB 1.998 42.826 40.800 0.046 0.000 1.209 85 D HN 0.763 nan 8.370 nan 0.000 0.524 86 G N 2.045 110.868 108.800 0.038 0.000 2.760 86 G HA2 -0.179 3.749 3.960 -0.052 0.000 0.246 86 G HA3 -0.179 3.749 3.960 -0.052 0.000 0.246 86 G C -0.349 174.576 174.900 0.041 0.000 1.359 86 G CA -0.799 44.292 45.100 -0.015 0.000 0.861 86 G HN 0.437 nan 8.290 nan 0.000 0.541 87 T N 0.490 115.011 114.554 -0.054 0.000 2.875 87 T HA 0.615 4.933 4.350 -0.052 0.000 0.284 87 T C -0.921 173.694 174.700 -0.142 0.000 0.995 87 T CA 0.153 62.233 62.100 -0.033 0.000 1.060 87 T CB 1.299 70.115 68.868 -0.086 0.000 0.967 87 T HN 0.512 nan 8.240 nan 0.000 0.476 88 Y N 1.298 121.495 120.300 -0.172 0.000 2.338 88 Y HA 0.440 4.958 4.550 -0.054 0.000 0.333 88 Y C 0.618 176.411 175.900 -0.177 0.000 0.968 88 Y CA -1.039 56.949 58.100 -0.187 0.000 1.123 88 Y CB 1.363 39.742 38.460 -0.135 0.000 1.165 88 Y HN 0.378 nan 8.280 nan 0.000 0.452 89 R N 2.789 123.095 120.500 -0.323 0.000 2.297 89 R HA 0.371 4.679 4.340 -0.052 0.000 0.308 89 R C -0.850 175.319 176.300 -0.219 0.000 1.029 89 R CA -1.078 54.826 56.100 -0.326 0.000 0.929 89 R CB 1.138 31.049 30.300 -0.647 0.000 1.046 89 R HN 0.561 nan 8.270 nan 0.000 0.461 90 L N 4.230 125.358 121.223 -0.158 0.000 2.513 90 L HA 0.040 4.349 4.340 -0.052 0.000 0.272 90 L C 0.531 177.302 176.870 -0.165 0.000 1.187 90 L CA 0.916 55.489 54.840 -0.444 0.000 0.895 90 L CB 0.394 42.056 42.059 -0.661 0.000 1.147 90 L HN 0.812 nan 8.230 nan 0.000 0.483 91 I N 2.307 122.855 120.570 -0.037 0.000 3.971 91 I HA 0.186 4.324 4.170 -0.052 0.000 0.303 91 I C -0.273 175.945 176.117 0.168 0.000 1.233 91 I CA 0.032 61.431 61.300 0.165 0.000 1.346 91 I CB 0.294 38.456 38.000 0.271 0.000 1.273 91 I HN 0.907 nan 8.210 nan 0.000 0.448 92 Q N 0.408 120.271 119.800 0.105 0.000 2.633 92 Q HA 0.410 4.718 4.340 -0.052 0.000 0.289 92 Q C -1.287 174.803 176.000 0.152 0.000 0.940 92 Q CA -0.794 55.110 55.803 0.168 0.000 0.785 92 Q CB 1.432 30.226 28.738 0.093 0.000 1.467 92 Q HN 0.146 nan 8.270 nan 0.000 0.401 93 F N -1.381 118.640 119.950 0.118 0.000 2.599 93 F HA 0.926 5.426 4.527 -0.046 0.000 0.311 93 F C -0.889 174.829 175.800 -0.136 0.000 1.076 93 F CA -0.616 57.328 58.000 -0.093 0.000 0.937 93 F CB 1.923 40.861 39.000 -0.104 0.000 1.282 93 F HN 0.869 nan 8.300 nan 0.000 0.460 94 H N -0.510 118.593 119.070 0.054 0.000 2.948 94 H HA 0.629 5.157 4.556 -0.046 0.000 0.315 94 H C -2.301 172.769 175.328 -0.431 0.000 1.360 94 H CA -1.126 54.807 56.048 -0.191 0.000 1.125 94 H CB 1.746 31.419 29.762 -0.149 0.000 1.844 94 H HN 0.653 nan 8.280 nan 0.000 0.529 95 F N -0.203 119.698 119.950 -0.081 0.000 2.611 95 F HA 0.481 4.972 4.527 -0.060 0.000 0.324 95 F C 0.152 175.986 175.800 0.056 0.000 1.061 95 F CA -0.688 57.360 58.000 0.080 0.000 0.954 95 F CB 1.870 41.018 39.000 0.247 0.000 1.301 95 F HN 0.408 nan 8.300 nan 0.000 0.482 96 H N 0.266 119.672 119.070 0.561 0.000 2.609 96 H HA 0.343 4.871 4.556 -0.047 0.000 0.344 96 H C -1.478 174.179 175.328 0.549 0.000 1.040 96 H CA -0.876 55.368 56.048 0.327 0.000 1.216 96 H CB 1.945 31.874 29.762 0.278 0.000 1.529 96 H HN 0.824 nan 8.280 nan 0.000 0.519 97 W N 1.790 123.370 121.300 0.467 0.000 3.047 97 W HA 0.697 5.314 4.660 -0.071 0.000 0.341 97 W C -0.750 176.013 176.519 0.408 0.000 1.225 97 W CA -1.363 56.216 57.345 0.390 0.000 1.150 97 W CB 0.568 30.268 29.460 0.400 0.000 1.470 97 W HN 0.662 nan 8.180 nan 0.000 0.578 98 G N -0.198 108.905 108.800 0.504 0.000 2.601 98 G HA2 0.419 4.347 3.960 -0.052 0.000 0.317 98 G HA3 0.419 4.347 3.960 -0.052 0.000 0.317 98 G C 0.280 175.428 174.900 0.412 0.000 1.246 98 G CA -0.425 44.934 45.100 0.431 0.000 1.012 98 G HN 0.887 nan 8.290 nan 0.000 0.494 99 S N -1.320 114.572 115.700 0.320 0.000 2.496 99 S HA 0.217 4.655 4.470 -0.052 0.000 0.224 99 S C 0.592 175.306 174.600 0.190 0.000 0.996 99 S CA 0.330 58.679 58.200 0.247 0.000 0.927 99 S CB -0.116 63.203 63.200 0.199 0.000 0.774 99 S HN 0.191 nan 8.310 nan 0.000 0.524 100 L N 1.370 122.699 121.223 0.177 0.000 2.327 100 L HA 0.516 4.824 4.340 -0.052 0.000 0.258 100 L C 0.186 177.115 176.870 0.098 0.000 1.024 100 L CA -0.520 54.389 54.840 0.115 0.000 0.825 100 L CB 1.235 43.349 42.059 0.091 0.000 1.386 100 L HN -0.080 nan 8.230 nan 0.000 0.417 101 D N 0.929 121.365 120.400 0.059 0.000 2.264 101 D HA -0.065 4.543 4.640 -0.052 0.000 0.208 101 D C 1.647 177.953 176.300 0.009 0.000 0.966 101 D CA 1.239 55.261 54.000 0.037 0.000 0.864 101 D CB 0.239 41.049 40.800 0.017 0.000 0.933 101 D HN 0.828 nan 8.370 nan 0.000 0.499 102 G N 0.004 108.802 108.800 -0.004 0.000 2.848 102 G HA2 -0.041 3.888 3.960 -0.052 0.000 0.208 102 G HA3 -0.041 3.888 3.960 -0.052 0.000 0.208 102 G C 0.503 175.353 174.900 -0.084 0.000 1.152 102 G CA 0.083 45.157 45.100 -0.045 0.000 0.789 102 G HN 0.392 nan 8.290 nan 0.000 0.531 103 Q N -3.517 116.239 119.800 -0.072 0.000 2.534 103 Q HA 0.598 4.906 4.340 -0.052 0.000 0.290 103 Q C 0.073 175.949 176.000 -0.207 0.000 0.991 103 Q CA -0.469 55.201 55.803 -0.222 0.000 0.783 103 Q CB 1.468 30.113 28.738 -0.154 0.000 1.470 103 Q HN 0.363 nan 8.270 nan 0.000 0.406 104 G N 0.663 109.111 108.800 -0.587 0.000 3.675 104 G HA2 -0.156 3.772 3.960 -0.052 0.000 0.206 104 G HA3 -0.156 3.772 3.960 -0.052 0.000 0.206 104 G C 0.080 174.864 174.900 -0.194 0.000 1.086 104 G CA 0.073 45.002 45.100 -0.286 0.000 0.894 104 G HN 1.206 nan 8.290 nan 0.000 0.412 105 S N 0.621 116.263 115.700 -0.097 0.000 2.593 105 S HA 0.553 4.992 4.470 -0.052 0.000 0.269 105 S C 0.880 175.494 174.600 0.022 0.000 1.334 105 S CA 0.750 59.042 58.200 0.153 0.000 1.015 105 S CB 1.977 65.426 63.200 0.414 0.000 0.912 105 S HN 0.390 nan 8.310 nan 0.000 0.541 106 E N 0.813 121.115 120.200 0.169 0.000 2.045 106 E HA 0.029 4.347 4.350 -0.052 0.000 0.190 106 E C -0.040 176.549 176.600 -0.018 0.000 0.968 106 E CA 0.593 57.036 56.400 0.071 0.000 0.813 106 E CB -0.195 29.516 29.700 0.019 0.000 0.780 106 E HN 0.783 nan 8.360 nan 0.000 0.455 107 H N 0.400 119.577 119.070 0.179 0.000 2.551 107 H HA 0.163 4.687 4.556 -0.053 0.000 0.358 107 H C 0.027 175.500 175.328 0.242 0.000 1.151 107 H CA 0.311 56.465 56.048 0.177 0.000 1.374 107 H CB 1.082 30.982 29.762 0.230 0.000 1.473 107 H HN 0.036 nan 8.280 nan 0.000 0.574 108 T N -1.083 113.582 114.554 0.184 0.000 2.916 108 T HA 0.610 4.928 4.350 -0.052 0.000 0.292 108 T C -0.893 173.774 174.700 -0.055 0.000 1.055 108 T CA -0.999 61.107 62.100 0.010 0.000 1.009 108 T CB 1.228 70.059 68.868 -0.062 0.000 1.118 108 T HN 0.274 nan 8.240 nan 0.000 0.497 109 V N 2.468 122.301 119.914 -0.136 0.000 2.350 109 V HA 0.362 4.451 4.120 -0.052 0.000 0.285 109 V C -0.394 175.618 176.094 -0.137 0.000 1.014 109 V CA -0.532 61.663 62.300 -0.173 0.000 0.831 109 V CB 0.804 32.566 31.823 -0.102 0.000 1.000 109 V HN 1.122 nan 8.190 nan 0.000 0.433 110 D N 4.484 124.799 120.400 -0.141 0.000 2.811 110 D HA -0.181 4.428 4.640 -0.052 0.000 0.231 110 D C 1.042 177.293 176.300 -0.081 0.000 1.157 110 D CA 1.055 55.003 54.000 -0.086 0.000 0.716 110 D CB -0.439 40.332 40.800 -0.049 0.000 1.077 110 D HN 0.838 nan 8.370 nan 0.000 0.428 111 K N -2.651 117.691 120.400 -0.097 0.000 3.553 111 K HA -0.241 4.048 4.320 -0.052 0.000 0.303 111 K C 0.533 177.061 176.600 -0.121 0.000 1.327 111 K CA 1.186 57.417 56.287 -0.092 0.000 0.983 111 K CB -1.335 31.123 32.500 -0.069 0.000 1.275 111 K HN 0.555 nan 8.250 nan 0.000 0.453 112 K N 2.428 122.736 120.400 -0.153 0.000 2.322 112 K HA 0.160 4.448 4.320 -0.052 0.000 0.283 112 K C -0.503 175.924 176.600 -0.289 0.000 1.042 112 K CA 0.071 56.217 56.287 -0.236 0.000 0.958 112 K CB 0.525 32.849 32.500 -0.294 0.000 0.984 112 K HN -0.028 nan 8.250 nan 0.000 0.473 113 K N 3.289 123.505 120.400 -0.306 0.000 2.159 113 K HA 0.231 4.519 4.320 -0.052 0.000 0.266 113 K C -1.019 175.376 176.600 -0.343 0.000 0.975 113 K CA -0.638 55.491 56.287 -0.265 0.000 0.865 113 K CB 1.002 33.346 32.500 -0.262 0.000 1.087 113 K HN 0.364 nan 8.250 nan 0.000 0.446 114 Y N -0.050 120.153 120.300 -0.161 0.000 2.480 114 Y HA 0.264 4.782 4.550 -0.053 0.000 0.323 114 Y C 1.367 177.265 175.900 -0.004 0.000 1.267 114 Y CA -0.341 57.721 58.100 -0.064 0.000 1.336 114 Y CB 1.129 39.597 38.460 0.013 0.000 1.361 114 Y HN 0.729 nan 8.280 nan 0.000 0.518 115 A N 0.627 123.579 122.820 0.222 0.000 2.014 115 A HA 0.390 4.678 4.320 -0.052 0.000 0.218 115 A C 0.788 178.518 177.584 0.243 0.000 1.163 115 A CA 1.582 53.714 52.037 0.158 0.000 0.652 115 A CB -0.521 18.545 19.000 0.110 0.000 0.808 115 A HN 0.741 nan 8.150 nan 0.000 0.449 116 A N -1.658 121.355 122.820 0.322 0.000 2.581 116 A HA 0.677 4.965 4.320 -0.052 0.000 0.290 116 A C -1.079 176.771 177.584 0.444 0.000 1.119 116 A CA -0.272 52.023 52.037 0.430 0.000 0.670 116 A CB 0.748 20.064 19.000 0.528 0.000 1.280 116 A HN 0.194 nan 8.150 nan 0.000 0.425 117 E N -0.025 120.452 120.200 0.460 0.000 2.274 117 E HA 0.491 4.810 4.350 -0.052 0.000 0.269 117 E C -2.011 174.672 176.600 0.139 0.000 0.891 117 E CA -0.620 55.951 56.400 0.284 0.000 0.784 117 E CB 1.684 31.518 29.700 0.224 0.000 1.225 117 E HN 0.705 nan 8.360 nan 0.000 0.412 118 L N 4.877 126.106 121.223 0.011 0.000 2.292 118 L HA 0.416 4.725 4.340 -0.052 0.000 0.284 118 L C -1.452 175.303 176.870 -0.193 0.000 1.065 118 L CA -0.022 54.630 54.840 -0.314 0.000 0.806 118 L CB 0.786 42.685 42.059 -0.268 0.000 1.175 118 L HN 0.628 nan 8.230 nan 0.000 0.431 119 H N 5.350 124.256 119.070 -0.274 0.000 2.539 119 H HA 0.493 5.017 4.556 -0.053 0.000 0.332 119 H C -1.044 174.139 175.328 -0.242 0.000 1.031 119 H CA -0.895 55.048 56.048 -0.174 0.000 1.206 119 H CB 1.500 31.209 29.762 -0.090 0.000 1.446 119 H HN 0.491 nan 8.280 nan 0.000 0.496 120 L N 4.548 125.799 121.223 0.047 0.000 2.264 120 L HA 0.265 4.573 4.340 -0.052 0.000 0.287 120 L C -0.495 176.376 176.870 0.002 0.000 1.039 120 L CA -0.578 54.275 54.840 0.022 0.000 0.829 120 L CB 1.059 43.171 42.059 0.089 0.000 1.211 120 L HN 0.365 nan 8.230 nan 0.000 0.427 121 V N 2.707 122.579 119.914 -0.071 0.000 2.439 121 V HA 0.415 4.504 4.120 -0.052 0.000 0.282 121 V C -0.438 175.591 176.094 -0.108 0.000 1.039 121 V CA -0.618 61.706 62.300 0.041 0.000 0.913 121 V CB 1.029 32.960 31.823 0.180 0.000 0.983 121 V HN 0.642 nan 8.190 nan 0.000 0.460 122 H N 2.958 122.121 119.070 0.155 0.000 2.821 122 H HA 0.673 5.198 4.556 -0.050 0.000 0.373 122 H C -0.837 174.715 175.328 0.374 0.000 1.165 122 H CA -0.809 55.348 56.048 0.182 0.000 1.154 122 H CB 1.582 31.407 29.762 0.104 0.000 1.765 122 H HN 0.783 nan 8.280 nan 0.000 0.549 123 W N 0.750 122.283 121.300 0.389 0.000 2.819 123 W HA 0.422 5.049 4.660 -0.053 0.000 0.337 123 W C -0.754 175.752 176.519 -0.022 0.000 1.077 123 W CA -0.887 56.598 57.345 0.234 0.000 1.226 123 W CB 1.085 30.685 29.460 0.232 0.000 1.419 123 W HN 0.456 nan 8.180 nan 0.000 0.502 124 N N 3.124 121.766 118.700 -0.097 0.000 2.427 124 N HA -0.007 4.701 4.740 -0.052 0.000 0.269 124 N C 0.520 175.963 175.510 -0.111 0.000 1.235 124 N CA 0.657 53.357 53.050 -0.584 0.000 0.934 124 N CB 0.826 39.035 38.487 -0.463 0.000 1.121 124 N HN 0.548 nan 8.380 nan 0.000 0.480 128 Y N 1.861 122.202 120.300 0.069 0.000 2.471 128 Y HA 0.293 4.811 4.550 -0.052 0.000 0.286 128 Y C 1.905 177.848 175.900 0.071 0.000 1.188 128 Y CA 0.785 58.917 58.100 0.054 0.000 1.286 128 Y CB 0.576 39.045 38.460 0.016 0.000 1.072 128 Y HN 0.464 nan 8.280 nan 0.000 0.517 129 G N 0.644 109.601 108.800 0.262 0.000 2.674 129 G HA2 -0.385 3.543 3.960 -0.052 0.000 0.236 129 G HA3 -0.385 3.543 3.960 -0.052 0.000 0.236 129 G C 0.010 174.966 174.900 0.094 0.000 1.178 129 G CA 0.964 46.191 45.100 0.213 0.000 0.721 129 G HN 0.537 nan 8.290 nan 0.000 0.515 130 D N -2.227 118.054 120.400 -0.199 0.000 2.615 130 D HA 0.569 5.177 4.640 -0.052 0.000 0.267 130 D C 0.567 176.303 176.300 -0.939 0.000 1.236 130 D CA -0.321 53.272 54.000 -0.679 0.000 0.839 130 D CB -0.017 40.614 40.800 -0.282 0.000 1.380 130 D HN 0.222 nan 8.370 nan 0.000 0.433 131 F N 0.852 120.027 119.950 -1.291 0.000 2.134 131 F HA 0.084 4.583 4.527 -0.048 0.000 0.299 131 F C 2.203 177.766 175.800 -0.394 0.000 1.097 131 F CA 2.338 59.794 58.000 -0.908 0.000 1.264 131 F CB -0.426 38.141 39.000 -0.722 0.000 1.001 131 F HN 0.519 nan 8.300 nan 0.000 0.479 132 G N 0.499 109.191 108.800 -0.179 0.000 2.475 132 G HA2 -0.256 3.672 3.960 -0.052 0.000 0.220 132 G HA3 -0.256 3.672 3.960 -0.052 0.000 0.220 132 G C 1.764 176.530 174.900 -0.223 0.000 1.125 132 G CA 0.816 45.825 45.100 -0.153 0.000 0.755 132 G HN 0.214 nan 8.290 nan 0.000 0.565 133 K N 0.679 120.950 120.400 -0.216 0.000 2.116 133 K HA 0.195 4.484 4.320 -0.052 0.000 0.203 133 K C 2.911 179.338 176.600 -0.290 0.000 1.052 133 K CA 0.929 57.106 56.287 -0.183 0.000 0.952 133 K CB -0.658 31.798 32.500 -0.074 0.000 0.729 133 K HN 0.241 nan 8.250 nan 0.000 0.446 134 A N 1.719 124.363 122.820 -0.293 0.000 1.917 134 A HA -0.150 4.138 4.320 -0.052 0.000 0.219 134 A C 2.207 179.549 177.584 -0.405 0.000 1.182 134 A CA 2.099 53.950 52.037 -0.309 0.000 0.633 134 A CB -0.924 18.023 19.000 -0.088 0.000 0.819 134 A HN 0.173 nan 8.150 nan 0.000 0.448 135 V N -2.721 116.908 119.914 -0.476 0.000 3.383 135 V HA -0.120 3.969 4.120 -0.052 0.000 0.272 135 V C 1.386 177.319 176.094 -0.269 0.000 1.181 135 V CA 1.924 63.991 62.300 -0.387 0.000 1.171 135 V CB -1.011 30.557 31.823 -0.425 0.000 0.800 135 V HN 0.637 nan 8.190 nan 0.000 0.515 136 Q N -0.286 119.343 119.800 -0.284 0.000 2.282 136 Q HA 0.260 4.568 4.340 -0.052 0.000 0.206 136 Q C 0.062 175.906 176.000 -0.259 0.000 0.878 136 Q CA -0.004 55.663 55.803 -0.226 0.000 0.944 136 Q CB 0.498 29.119 28.738 -0.195 0.000 1.100 136 Q HN 0.647 nan 8.270 nan 0.000 0.509 137 Q N 0.346 119.932 119.800 -0.356 0.000 2.345 137 Q HA 0.226 4.535 4.340 -0.052 0.000 0.268 137 Q C -2.016 173.881 176.000 -0.172 0.000 1.054 137 Q CA -2.130 53.467 55.803 -0.344 0.000 0.835 137 Q CB 1.431 29.685 28.738 -0.806 0.000 1.339 137 Q HN -0.085 nan 8.270 nan 0.000 0.447 138 P HA -0.095 nan 4.420 nan 0.000 0.230 138 P C 0.121 177.435 177.300 0.024 0.000 1.158 138 P CA 1.148 64.238 63.100 -0.017 0.000 0.769 138 P CB 0.380 32.084 31.700 0.006 0.000 0.807 139 D N -2.070 118.368 120.400 0.064 0.000 2.673 139 D HA 0.130 4.739 4.640 -0.052 0.000 0.278 139 D C 1.464 177.915 176.300 0.250 0.000 1.393 139 D CA -0.410 53.685 54.000 0.159 0.000 0.805 139 D CB -0.883 40.032 40.800 0.191 0.000 1.110 139 D HN -0.005 nan 8.370 nan 0.000 0.476 140 G N 0.311 109.172 108.800 0.102 0.000 2.448 140 G HA2 0.157 4.086 3.960 -0.052 0.000 0.218 140 G HA3 0.157 4.086 3.960 -0.052 0.000 0.218 140 G C 0.616 175.647 174.900 0.218 0.000 1.135 140 G CA 0.371 45.524 45.100 0.088 0.000 0.784 140 G HN 0.288 nan 8.290 nan 0.000 0.543 141 L N -0.374 120.979 121.223 0.217 0.000 2.371 141 L HA 0.746 5.054 4.340 -0.052 0.000 0.262 141 L C -0.722 176.216 176.870 0.112 0.000 1.006 141 L CA -1.140 53.848 54.840 0.247 0.000 0.818 141 L CB 2.557 44.654 42.059 0.062 0.000 1.354 141 L HN 0.009 nan 8.230 nan 0.000 0.415 142 A N 2.092 124.928 122.820 0.027 0.000 2.353 142 A HA 0.779 5.068 4.320 -0.052 0.000 0.299 142 A C -1.172 176.257 177.584 -0.258 0.000 1.089 142 A CA -0.457 51.362 52.037 -0.363 0.000 0.736 142 A CB 1.584 20.098 19.000 -0.810 0.000 1.195 142 A HN 0.336 nan 8.150 nan 0.000 0.447 143 V N 3.481 123.082 119.914 -0.522 0.000 2.495 143 V HA 0.398 4.486 4.120 -0.052 0.000 0.298 143 V C -0.136 175.765 176.094 -0.323 0.000 1.031 143 V CA -0.461 61.552 62.300 -0.479 0.000 0.871 143 V CB 1.616 32.816 31.823 -1.037 0.000 0.988 143 V HN 0.807 nan 8.190 nan 0.000 0.432 144 L N 4.252 125.436 121.223 -0.065 0.000 2.260 144 L HA 0.646 4.955 4.340 -0.052 0.000 0.289 144 L C 0.753 177.687 176.870 0.107 0.000 1.057 144 L CA -0.015 54.821 54.840 -0.007 0.000 0.811 144 L CB 1.135 43.217 42.059 0.038 0.000 1.184 144 L HN 0.834 nan 8.230 nan 0.000 0.429 145 G N 5.661 114.553 108.800 0.153 0.000 2.372 145 G HA2 0.678 4.607 3.960 -0.052 0.000 0.323 145 G HA3 0.678 4.607 3.960 -0.052 0.000 0.323 145 G C -0.745 174.108 174.900 -0.078 0.000 1.152 145 G CA -0.385 44.844 45.100 0.216 0.000 0.906 145 G HN 0.485 nan 8.290 nan 0.000 0.460 146 I N 1.834 122.329 120.570 -0.126 0.000 2.478 146 I HA 0.322 4.461 4.170 -0.052 0.000 0.287 146 I C -0.828 175.187 176.117 -0.171 0.000 1.042 146 I CA -0.652 60.548 61.300 -0.166 0.000 1.067 146 I CB 1.977 39.956 38.000 -0.035 0.000 1.233 146 I HN 0.238 nan 8.210 nan 0.000 0.431 147 F N 5.895 125.826 119.950 -0.032 0.000 2.382 147 F HA 0.467 4.963 4.527 -0.053 0.000 0.331 147 F C -0.057 175.699 175.800 -0.072 0.000 1.121 147 F CA -0.567 57.335 58.000 -0.163 0.000 1.183 147 F CB 0.653 39.202 39.000 -0.752 0.000 1.207 147 F HN 0.165 nan 8.300 nan 0.000 0.555 148 L N 2.688 124.061 121.223 0.250 0.000 2.381 148 L HA 0.461 4.770 4.340 -0.052 0.000 0.274 148 L C -0.527 176.505 176.870 0.269 0.000 0.988 148 L CA -0.769 54.204 54.840 0.222 0.000 0.824 148 L CB 1.878 44.072 42.059 0.225 0.000 1.263 148 L HN 0.624 nan 8.230 nan 0.000 0.410 149 K N 1.927 122.457 120.400 0.218 0.000 2.328 149 K HA 0.812 5.101 4.320 -0.052 0.000 0.246 149 K C -1.203 175.460 176.600 0.104 0.000 0.955 149 K CA -0.929 55.494 56.287 0.228 0.000 0.817 149 K CB 2.156 34.825 32.500 0.281 0.000 1.208 149 K HN 0.140 nan 8.250 nan 0.000 0.432 150 V N 1.943 121.896 119.914 0.067 0.000 2.461 150 V HA 0.484 4.573 4.120 -0.052 0.000 0.275 150 V C 0.483 176.590 176.094 0.022 0.000 1.047 150 V CA 0.794 63.106 62.300 0.020 0.000 0.955 150 V CB 0.410 32.233 31.823 -0.001 0.000 0.988 150 V HN 1.081 nan 8.190 nan 0.000 0.471 151 G N 3.713 112.521 108.800 0.013 0.000 2.929 151 G HA2 0.248 4.177 3.960 -0.052 0.000 0.123 151 G HA3 0.248 4.177 3.960 -0.052 0.000 0.123 151 G C -0.356 174.548 174.900 0.006 0.000 1.212 151 G CA -0.191 44.917 45.100 0.014 0.000 1.238 151 G HN 0.519 nan 8.290 nan 0.000 0.617 152 S N 0.695 116.402 115.700 0.012 0.000 2.592 152 S HA 0.600 5.038 4.470 -0.052 0.000 0.271 152 S C 0.765 175.370 174.600 0.008 0.000 1.326 152 S CA 0.201 58.407 58.200 0.009 0.000 1.024 152 S CB 1.181 64.389 63.200 0.014 0.000 0.921 152 S HN 1.153 nan 8.310 nan 0.000 0.527 153 A N 1.977 124.800 122.820 0.005 0.000 2.466 153 A HA 0.352 4.640 4.320 -0.052 0.000 0.238 153 A C 0.195 177.794 177.584 0.024 0.000 1.074 153 A CA 0.050 52.091 52.037 0.007 0.000 0.774 153 A CB 0.002 19.006 19.000 0.007 0.000 1.015 153 A HN 0.562 nan 8.150 nan 0.000 0.498 154 K N 2.468 122.889 120.400 0.034 0.000 2.389 154 K HA 0.478 4.766 4.320 -0.052 0.000 0.261 154 K C -2.356 174.290 176.600 0.077 0.000 1.014 154 K CA -2.206 54.116 56.287 0.060 0.000 0.920 154 K CB 1.272 33.818 32.500 0.077 0.000 1.149 154 K HN 0.263 nan 8.250 nan 0.000 0.444 155 P HA -0.105 nan 4.420 nan 0.000 0.214 155 P C 0.929 178.298 177.300 0.114 0.000 1.163 155 P CA 1.271 64.416 63.100 0.075 0.000 0.883 155 P CB 0.176 31.908 31.700 0.054 0.000 0.788 156 G N -0.835 108.038 108.800 0.123 0.000 2.586 156 G HA2 -0.190 3.738 3.960 -0.052 0.000 0.215 156 G HA3 -0.190 3.738 3.960 -0.052 0.000 0.215 156 G C 1.294 176.396 174.900 0.336 0.000 1.128 156 G CA 0.257 45.458 45.100 0.168 0.000 0.774 156 G HN 0.247 nan 8.290 nan 0.000 0.543 157 L N -0.745 120.652 121.223 0.290 0.000 2.463 157 L HA 0.335 4.644 4.340 -0.052 0.000 0.219 157 L C 2.493 179.525 176.870 0.271 0.000 1.088 157 L CA 0.880 55.919 54.840 0.333 0.000 0.849 157 L CB 0.117 42.313 42.059 0.229 0.000 1.012 157 L HN 0.163 nan 8.230 nan 0.000 0.468 158 Q N 0.394 120.318 119.800 0.206 0.000 2.135 158 Q HA -0.237 4.071 4.340 -0.052 0.000 0.204 158 Q C 2.005 178.108 176.000 0.172 0.000 0.981 158 Q CA 1.906 57.797 55.803 0.148 0.000 0.856 158 Q CB -0.080 28.721 28.738 0.106 0.000 0.902 158 Q HN 0.465 nan 8.270 nan 0.000 0.425 159 K N -1.071 119.488 120.400 0.265 0.000 2.147 159 K HA -0.101 4.187 4.320 -0.052 0.000 0.205 159 K C 1.924 178.702 176.600 0.296 0.000 1.049 159 K CA 1.279 57.738 56.287 0.286 0.000 0.936 159 K CB -0.028 32.697 32.500 0.375 0.000 0.722 159 K HN 0.076 nan 8.250 nan 0.000 0.446 160 V N 0.725 120.778 119.914 0.231 0.000 2.323 160 V HA -0.198 3.890 4.120 -0.052 0.000 0.244 160 V C 2.220 178.227 176.094 -0.145 0.000 1.041 160 V CA 1.320 63.609 62.300 -0.018 0.000 1.025 160 V CB -0.179 31.668 31.823 0.039 0.000 0.656 160 V HN 0.065 nan 8.190 nan 0.000 0.451 161 V N 0.342 120.243 119.914 -0.020 0.000 2.287 161 V HA -0.291 3.797 4.120 -0.052 0.000 0.248 161 V C 2.271 178.311 176.094 -0.091 0.000 1.053 161 V CA 2.329 64.594 62.300 -0.058 0.000 1.027 161 V CB -0.685 31.146 31.823 0.013 0.000 0.646 161 V HN 0.572 nan 8.190 nan 0.000 0.447 162 D N -0.665 119.716 120.400 -0.031 0.000 2.178 162 D HA -0.106 4.503 4.640 -0.052 0.000 0.202 162 D C 1.883 178.150 176.300 -0.055 0.000 0.974 162 D CA 1.061 55.047 54.000 -0.023 0.000 0.841 162 D CB -0.085 40.732 40.800 0.027 0.000 0.953 162 D HN 0.351 nan 8.370 nan 0.000 0.478 163 V N 0.819 120.682 119.914 -0.084 0.000 3.623 163 V HA 0.008 4.097 4.120 -0.052 0.000 0.271 163 V C 2.032 177.986 176.094 -0.234 0.000 1.248 163 V CA 0.249 62.475 62.300 -0.123 0.000 1.156 163 V CB -0.239 31.534 31.823 -0.083 0.000 0.870 163 V HN 0.163 nan 8.190 nan 0.000 0.453 164 L N -0.553 120.486 121.223 -0.307 0.000 2.079 164 L HA -0.175 4.133 4.340 -0.052 0.000 0.210 164 L C 2.302 179.029 176.870 -0.239 0.000 1.081 164 L CA 1.739 56.353 54.840 -0.378 0.000 0.752 164 L CB -0.756 41.025 42.059 -0.463 0.000 0.896 164 L HN 0.337 nan 8.230 nan 0.000 0.433 165 D N -0.065 120.235 120.400 -0.167 0.000 2.158 165 D HA -0.151 4.457 4.640 -0.052 0.000 0.197 165 D C 2.215 178.456 176.300 -0.099 0.000 0.995 165 D CA 1.423 55.356 54.000 -0.112 0.000 0.846 165 D CB 0.106 40.859 40.800 -0.080 0.000 0.941 165 D HN 0.225 nan 8.370 nan 0.000 0.456 166 S N -0.152 115.484 115.700 -0.107 0.000 2.527 166 S HA 0.038 4.476 4.470 -0.052 0.000 0.222 166 S C 1.599 176.139 174.600 -0.101 0.000 0.985 166 S CA 0.004 58.151 58.200 -0.089 0.000 0.921 166 S CB 0.233 63.385 63.200 -0.079 0.000 0.772 166 S HN 0.437 nan 8.310 nan 0.000 0.529 167 I N -1.729 118.759 120.570 -0.137 0.000 3.326 167 I HA 0.473 4.612 4.170 -0.052 0.000 0.336 167 I C 1.006 177.055 176.117 -0.114 0.000 1.543 167 I CA -0.478 60.746 61.300 -0.127 0.000 1.013 167 I CB 0.343 38.245 38.000 -0.164 0.000 1.468 167 I HN -0.148 nan 8.210 nan 0.000 0.515 168 K N 1.896 122.237 120.400 -0.099 0.000 2.044 168 K HA -0.112 4.176 4.320 -0.052 0.000 0.210 168 K C 0.958 177.527 176.600 -0.053 0.000 1.049 168 K CA 2.179 58.419 56.287 -0.080 0.000 0.927 168 K CB -0.041 32.422 32.500 -0.062 0.000 0.713 168 K HN 0.725 nan 8.250 nan 0.000 0.443 169 T N -1.960 112.569 114.554 -0.042 0.000 2.950 169 T HA 0.231 4.549 4.350 -0.052 0.000 0.288 169 T C -0.662 174.022 174.700 -0.027 0.000 1.035 169 T CA -1.123 60.961 62.100 -0.027 0.000 1.028 169 T CB 1.565 70.420 68.868 -0.022 0.000 1.109 169 T HN 0.135 nan 8.240 nan 0.000 0.514 170 K N 0.243 120.629 120.400 -0.022 0.000 2.453 170 K HA 0.312 4.601 4.320 -0.052 0.000 0.280 170 K C 1.298 177.874 176.600 -0.040 0.000 1.045 170 K CA 1.163 57.428 56.287 -0.037 0.000 1.059 170 K CB -0.785 31.685 32.500 -0.050 0.000 0.901 170 K HN 1.129 nan 8.250 nan 0.000 0.475 171 G N 3.251 112.027 108.800 -0.040 0.000 2.213 171 G HA2 -0.188 3.741 3.960 -0.052 0.000 0.226 171 G HA3 -0.188 3.741 3.960 -0.052 0.000 0.226 171 G C -0.353 174.527 174.900 -0.034 0.000 0.992 171 G CA -0.313 44.766 45.100 -0.035 0.000 0.632 171 G HN 0.551 nan 8.290 nan 0.000 0.511 172 K N 1.455 121.833 120.400 -0.038 0.000 2.237 172 K HA 0.620 4.909 4.320 -0.052 0.000 0.270 172 K C 0.418 176.988 176.600 -0.051 0.000 1.015 172 K CA 0.622 56.883 56.287 -0.043 0.000 0.949 172 K CB 1.440 33.910 32.500 -0.051 0.000 0.976 172 K HN 0.772 nan 8.250 nan 0.000 0.472 173 S N -0.787 114.882 115.700 -0.051 0.000 2.618 173 S HA 0.857 5.295 4.470 -0.052 0.000 0.277 173 S C -1.227 173.341 174.600 -0.054 0.000 1.138 173 S CA -1.097 57.068 58.200 -0.058 0.000 0.844 173 S CB 2.144 65.316 63.200 -0.047 0.000 1.127 173 S HN 0.669 nan 8.310 nan 0.000 0.474 174 A N 0.766 123.552 122.820 -0.056 0.000 2.549 174 A HA 0.708 4.997 4.320 -0.052 0.000 0.297 174 A C -1.608 175.986 177.584 0.017 0.000 1.061 174 A CA -0.814 51.207 52.037 -0.026 0.000 0.690 174 A CB 0.915 19.893 19.000 -0.037 0.000 1.287 174 A HN 0.721 nan 8.150 nan 0.000 0.402 175 D N 0.420 120.842 120.400 0.037 0.000 2.455 175 D HA 0.382 4.991 4.640 -0.052 0.000 0.241 175 D C -1.030 175.363 176.300 0.155 0.000 1.138 175 D CA 1.266 55.299 54.000 0.055 0.000 0.877 175 D CB 0.439 41.253 40.800 0.023 0.000 1.187 175 D HN 0.340 nan 8.370 nan 0.000 0.451 176 F N 1.829 121.727 119.950 -0.086 0.000 2.872 176 F HA 0.119 4.622 4.527 -0.040 0.000 0.363 176 F C -0.294 175.457 175.800 -0.083 0.000 1.357 176 F CA -0.483 57.461 58.000 -0.094 0.000 1.174 176 F CB 0.422 39.332 39.000 -0.149 0.000 1.860 176 F HN 0.151 nan 8.300 nan 0.000 0.615 177 T N -1.286 113.135 114.554 -0.222 0.000 2.944 177 T HA 0.384 4.702 4.350 -0.052 0.000 0.284 177 T C 0.307 174.879 174.700 -0.213 0.000 1.010 177 T CA -0.415 61.578 62.100 -0.179 0.000 1.025 177 T CB 1.361 70.175 68.868 -0.090 0.000 1.079 177 T HN 0.455 nan 8.240 nan 0.000 0.516 178 N N -1.094 117.539 118.700 -0.112 0.000 2.735 178 N HA -0.182 4.527 4.740 -0.052 0.000 0.248 178 N C -1.128 174.343 175.510 -0.064 0.000 1.083 178 N CA 0.498 53.505 53.050 -0.072 0.000 0.703 178 N CB -1.746 36.701 38.487 -0.067 0.000 1.005 178 N HN 0.647 nan 8.380 nan 0.000 0.550 179 F N 1.252 121.081 119.950 -0.201 0.000 2.415 179 F HA 0.398 4.899 4.527 -0.044 0.000 0.348 179 F C -0.069 175.799 175.800 0.114 0.000 1.119 179 F CA -1.139 56.792 58.000 -0.116 0.000 1.069 179 F CB 0.949 39.834 39.000 -0.192 0.000 1.124 179 F HN -0.048 nan 8.300 nan 0.000 0.472 180 D N 8.621 128.606 120.400 -0.693 0.000 2.373 180 D HA 0.298 4.907 4.640 -0.052 0.000 0.227 180 D C -1.812 174.153 176.300 -0.558 0.000 1.091 180 D CA -2.546 51.217 54.000 -0.395 0.000 0.840 180 D CB 1.886 42.544 40.800 -0.236 0.000 1.060 180 D HN 0.276 nan 8.370 nan 0.000 0.502 181 P HA -0.071 nan 4.420 nan 0.000 0.225 181 P C 1.154 178.485 177.300 0.052 0.000 1.148 181 P CA 0.513 63.639 63.100 0.044 0.000 0.779 181 P CB 0.377 32.075 31.700 -0.002 0.000 0.780 182 R N -0.211 120.326 120.500 0.061 0.000 2.159 182 R HA -0.052 4.256 4.340 -0.052 0.000 0.237 182 R C 2.440 178.750 176.300 0.016 0.000 1.131 182 R CA 1.371 57.516 56.100 0.075 0.000 0.982 182 R CB -1.125 29.202 30.300 0.046 0.000 0.868 182 R HN 0.251 nan 8.270 nan 0.000 0.453 183 G N 0.176 108.954 108.800 -0.037 0.000 2.625 183 G HA2 -0.127 3.802 3.960 -0.052 0.000 0.214 183 G HA3 -0.127 3.802 3.960 -0.052 0.000 0.214 183 G C 1.178 176.114 174.900 0.060 0.000 1.132 183 G CA 0.227 45.321 45.100 -0.011 0.000 0.782 183 G HN 0.193 nan 8.290 nan 0.000 0.538 184 L N -0.271 120.993 121.223 0.068 0.000 2.664 184 L HA 0.378 4.686 4.340 -0.052 0.000 0.233 184 L C 0.651 177.554 176.870 0.056 0.000 1.113 184 L CA -0.215 54.677 54.840 0.086 0.000 0.896 184 L CB 0.102 42.190 42.059 0.048 0.000 1.163 184 L HN 0.051 nan 8.230 nan 0.000 0.497 185 L N 1.517 122.764 121.223 0.041 0.000 2.371 185 L HA 0.282 4.591 4.340 -0.052 0.000 0.272 185 L C -1.836 175.043 176.870 0.015 0.000 1.124 185 L CA -1.790 53.063 54.840 0.022 0.000 0.816 185 L CB 0.333 42.396 42.059 0.006 0.000 1.129 185 L HN -0.141 nan 8.230 nan 0.000 0.448 186 P HA 0.042 nan 4.420 nan 0.000 0.277 186 P C 0.263 177.555 177.300 -0.014 0.000 1.276 186 P CA -0.497 62.604 63.100 0.001 0.000 0.788 186 P CB 0.653 32.350 31.700 -0.004 0.000 1.114 187 E N -0.310 119.879 120.200 -0.019 0.000 2.072 187 E HA -0.074 4.244 4.350 -0.052 0.000 0.190 187 E C 0.359 176.935 176.600 -0.040 0.000 0.982 187 E CA 0.592 56.976 56.400 -0.026 0.000 0.803 187 E CB -0.084 29.602 29.700 -0.024 0.000 0.755 187 E HN 0.312 nan 8.360 nan 0.000 0.453 188 S N -0.149 115.519 115.700 -0.054 0.000 2.554 188 S HA 0.272 4.711 4.470 -0.052 0.000 0.278 188 S C 0.459 175.018 174.600 -0.068 0.000 1.242 188 S CA -0.673 57.482 58.200 -0.074 0.000 1.051 188 S CB 1.009 64.137 63.200 -0.119 0.000 0.986 188 S HN 0.347 nan 8.310 nan 0.000 0.502 189 L N 2.995 124.187 121.223 -0.051 0.000 2.741 189 L HA 0.291 4.599 4.340 -0.052 0.000 0.237 189 L C -0.220 176.685 176.870 0.058 0.000 1.178 189 L CA -0.203 54.633 54.840 -0.006 0.000 0.973 189 L CB -0.097 41.957 42.059 -0.009 0.000 1.255 189 L HN 0.533 nan 8.230 nan 0.000 0.498 190 D N 1.109 121.465 120.400 -0.073 0.000 2.414 190 D HA 0.263 4.871 4.640 -0.052 0.000 0.242 190 D C -0.396 175.871 176.300 -0.055 0.000 1.129 190 D CA 0.614 54.527 54.000 -0.144 0.000 0.885 190 D CB 0.766 41.233 40.800 -0.555 0.000 1.198 190 D HN 0.115 nan 8.370 nan 0.000 0.437 191 Y N -1.427 118.853 120.300 -0.033 0.000 2.655 191 Y HA 0.646 5.165 4.550 -0.052 0.000 0.336 191 Y C -1.376 174.526 175.900 0.003 0.000 1.154 191 Y CA -1.447 56.632 58.100 -0.035 0.000 1.055 191 Y CB 1.115 39.580 38.460 0.008 0.000 1.295 191 Y HN 0.231 nan 8.280 nan 0.000 0.465 192 W N 0.590 122.125 121.300 0.392 0.000 2.639 192 W HA 0.646 5.274 4.660 -0.054 0.000 0.347 192 W C -0.842 175.901 176.519 0.374 0.000 1.067 192 W CA -0.781 56.719 57.345 0.258 0.000 1.218 192 W CB 2.342 31.928 29.460 0.210 0.000 1.393 192 W HN 0.697 nan 8.180 nan 0.000 0.557 193 T N 2.273 117.155 114.554 0.548 0.000 2.933 193 T HA 0.632 4.951 4.350 -0.052 0.000 0.305 193 T C -1.736 173.214 174.700 0.417 0.000 1.092 193 T CA -0.226 62.127 62.100 0.421 0.000 1.008 193 T CB 1.273 70.350 68.868 0.348 0.000 1.102 193 T HN 0.324 nan 8.240 nan 0.000 0.469 194 Y N 1.755 122.183 120.300 0.213 0.000 2.641 194 Y HA 0.758 5.276 4.550 -0.053 0.000 0.333 194 Y C -3.330 172.698 175.900 0.213 0.000 1.174 194 Y CA -2.665 55.540 58.100 0.174 0.000 1.057 194 Y CB 0.518 39.063 38.460 0.143 0.000 1.322 194 Y HN 0.387 nan 8.280 nan 0.000 0.457 195 P HA 0.525 nan 4.420 nan 0.000 0.287 195 P C -0.349 177.021 177.300 0.117 0.000 1.294 195 P CA 0.334 63.464 63.100 0.051 0.000 0.776 195 P CB 1.638 33.403 31.700 0.109 0.000 0.889 196 G N 1.479 110.333 108.800 0.091 0.000 3.107 196 G HA2 0.692 4.620 3.960 -0.052 0.000 0.233 196 G HA3 0.692 4.620 3.960 -0.052 0.000 0.233 196 G C -0.946 174.122 174.900 0.280 0.000 1.168 196 G CA -0.388 44.882 45.100 0.284 0.000 0.801 196 G HN 0.616 nan 8.290 nan 0.000 0.605 197 S N -1.688 114.263 115.700 0.418 0.000 2.705 197 S HA 0.702 5.140 4.470 -0.052 0.000 0.280 197 S C -0.736 174.110 174.600 0.410 0.000 1.174 197 S CA -0.741 57.643 58.200 0.306 0.000 0.823 197 S CB 0.830 64.147 63.200 0.195 0.000 1.162 197 S HN 0.599 nan 8.310 nan 0.000 0.487 198 L N 1.456 122.809 121.223 0.216 0.000 2.452 198 L HA 0.313 4.621 4.340 -0.052 0.000 0.267 198 L C 1.685 178.692 176.870 0.227 0.000 1.188 198 L CA 0.060 55.042 54.840 0.237 0.000 0.821 198 L CB 0.796 42.920 42.059 0.108 0.000 1.102 198 L HN 1.071 nan 8.230 nan 0.000 0.470 199 T N -3.308 111.422 114.554 0.293 0.000 3.144 199 T HA 0.125 4.444 4.350 -0.052 0.000 0.249 199 T C 0.387 175.217 174.700 0.218 0.000 1.089 199 T CA 0.028 62.276 62.100 0.248 0.000 0.989 199 T CB -0.169 68.846 68.868 0.246 0.000 0.992 199 T HN 0.595 nan 8.240 nan 0.000 0.540 200 S N 0.010 115.675 115.700 -0.058 0.000 2.564 200 S HA 0.706 5.144 4.470 -0.052 0.000 0.274 200 S C -3.444 170.542 174.600 -1.023 0.000 1.124 200 S CA -1.778 56.027 58.200 -0.659 0.000 0.869 200 S CB 1.795 64.775 63.200 -0.365 0.000 1.105 200 S HN -0.065 nan 8.310 nan 0.000 0.472 201 P HA 0.169 nan 4.420 nan 0.000 0.265 201 P C -1.700 174.924 177.300 -1.126 0.000 1.187 201 P CA -0.992 60.992 63.100 -1.859 0.000 0.766 201 P CB -0.101 29.769 31.700 -3.050 0.000 0.820 202 P HA 0.015 nan 4.420 nan 0.000 0.252 202 P C 0.253 177.299 177.300 -0.423 0.000 1.265 202 P CA 0.252 62.954 63.100 -0.664 0.000 0.775 202 P CB -0.198 31.366 31.700 -0.228 0.000 1.128 203 L N -2.380 118.621 121.223 -0.371 0.000 3.905 203 L HA -0.212 4.096 4.340 -0.052 0.000 0.437 203 L C 0.437 177.281 176.870 -0.045 0.000 1.152 203 L CA 0.113 54.867 54.840 -0.144 0.000 0.935 203 L CB -2.153 39.837 42.059 -0.115 0.000 1.841 203 L HN 0.112 nan 8.230 nan 0.000 0.998 204 L N 0.647 121.840 121.223 -0.050 0.000 2.490 204 L HA 0.012 4.321 4.340 -0.052 0.000 0.274 204 L C 1.221 178.097 176.870 0.010 0.000 1.201 204 L CA 0.405 55.231 54.840 -0.023 0.000 0.869 204 L CB 0.129 42.155 42.059 -0.055 0.000 1.123 204 L HN 0.171 nan 8.230 nan 0.000 0.484 205 E N 2.812 123.023 120.200 0.018 0.000 2.028 205 E HA 0.128 4.446 4.350 -0.052 0.000 0.275 205 E C -0.177 176.430 176.600 0.013 0.000 1.171 205 E CA -0.243 56.181 56.400 0.041 0.000 1.186 205 E CB 0.196 29.926 29.700 0.050 0.000 1.256 205 E HN 0.653 nan 8.360 nan 0.000 0.474 206 C N 0.999 120.298 119.300 -0.003 0.000 3.642 206 C HA 0.200 4.629 4.460 -0.052 0.000 0.305 206 C C 0.600 175.570 174.990 -0.033 0.000 1.492 206 C CA -0.458 58.540 59.018 -0.033 0.000 1.809 206 C CB -0.118 27.572 27.740 -0.083 0.000 2.639 206 C HN 0.288 nan 8.230 nan 0.000 0.672 207 V N 1.484 121.370 119.914 -0.046 0.000 2.472 207 V HA 0.400 4.488 4.120 -0.052 0.000 0.290 207 V C 0.164 176.134 176.094 -0.206 0.000 1.037 207 V CA 0.240 62.433 62.300 -0.178 0.000 0.908 207 V CB 1.645 33.281 31.823 -0.312 0.000 0.985 207 V HN 0.289 nan 8.190 nan 0.000 0.454 208 T N 4.431 118.813 114.554 -0.286 0.000 2.762 208 T HA 0.299 4.618 4.350 -0.052 0.000 0.303 208 T C -0.510 173.943 174.700 -0.410 0.000 0.977 208 T CA -0.040 61.904 62.100 -0.260 0.000 0.961 208 T CB -0.041 68.691 68.868 -0.228 0.000 0.944 208 T HN 0.554 nan 8.240 nan 0.000 0.481 209 W N 3.552 124.628 121.300 -0.372 0.000 2.261 209 W HA 0.586 5.213 4.660 -0.056 0.000 0.323 209 W C 0.081 176.479 176.519 -0.202 0.000 1.243 209 W CA -0.759 56.380 57.345 -0.343 0.000 1.210 209 W CB 0.559 29.680 29.460 -0.567 0.000 1.149 209 W HN 0.446 nan 8.180 nan 0.000 0.562 210 I N 4.000 124.624 120.570 0.090 0.000 2.542 210 I HA 0.156 4.294 4.170 -0.052 0.000 0.278 210 I C -0.953 175.238 176.117 0.123 0.000 1.069 210 I CA -0.764 60.553 61.300 0.028 0.000 1.100 210 I CB 0.896 38.740 38.000 -0.261 0.000 1.204 210 I HN -0.094 nan 8.210 nan 0.000 0.470 211 V N 6.153 126.212 119.914 0.241 0.000 2.370 211 V HA 0.343 4.432 4.120 -0.052 0.000 0.279 211 V C 0.217 176.465 176.094 0.257 0.000 1.029 211 V CA -0.674 61.729 62.300 0.173 0.000 0.870 211 V CB 1.472 33.399 31.823 0.174 0.000 0.984 211 V HN 0.361 nan 8.190 nan 0.000 0.451 212 L N 4.761 126.036 121.223 0.087 0.000 2.380 212 L HA 0.298 4.606 4.340 -0.052 0.000 0.273 212 L C 1.472 178.411 176.870 0.114 0.000 1.138 212 L CA 0.404 55.285 54.840 0.068 0.000 0.832 212 L CB 0.284 42.344 42.059 0.002 0.000 1.124 212 L HN 0.724 nan 8.230 nan 0.000 0.454 213 K N 2.334 122.673 120.400 -0.103 0.000 2.057 213 K HA -0.101 4.188 4.320 -0.052 0.000 0.206 213 K C 0.541 177.148 176.600 0.012 0.000 1.050 213 K CA 1.062 57.213 56.287 -0.226 0.000 0.935 213 K CB 0.262 32.267 32.500 -0.824 0.000 0.715 213 K HN 0.655 nan 8.250 nan 0.000 0.439 214 E N 1.909 122.082 120.200 -0.044 0.000 2.167 214 E HA 0.182 4.501 4.350 -0.052 0.000 0.284 214 E C -2.441 174.188 176.600 0.048 0.000 1.016 214 E CA -2.861 53.538 56.400 -0.002 0.000 0.817 214 E CB 1.140 30.810 29.700 -0.049 0.000 1.080 214 E HN 0.123 nan 8.360 nan 0.000 0.397 215 P HA 0.189 nan 4.420 nan 0.000 0.276 215 P C -0.425 176.914 177.300 0.065 0.000 1.244 215 P CA -0.276 62.859 63.100 0.058 0.000 0.801 215 P CB 0.590 32.284 31.700 -0.010 0.000 1.006 216 I N -1.843 118.774 120.570 0.078 0.000 2.577 216 I HA 0.666 4.805 4.170 -0.052 0.000 0.305 216 I C -0.063 176.109 176.117 0.091 0.000 0.986 216 I CA -0.895 60.452 61.300 0.078 0.000 1.189 216 I CB 1.942 39.994 38.000 0.086 0.000 1.355 216 I HN 0.267 nan 8.210 nan 0.000 0.476 217 S N 4.697 120.441 115.700 0.073 0.000 2.549 217 S HA 0.831 5.269 4.470 -0.052 0.000 0.297 217 S C -0.343 174.284 174.600 0.044 0.000 1.115 217 S CA -0.461 57.778 58.200 0.063 0.000 1.059 217 S CB 1.755 64.986 63.200 0.053 0.000 1.046 217 S HN 1.101 nan 8.310 nan 0.000 0.506 218 V N -0.191 119.733 119.914 0.017 0.000 3.078 218 V HA 0.891 4.980 4.120 -0.052 0.000 0.311 218 V C -0.128 175.940 176.094 -0.043 0.000 1.138 218 V CA -0.741 61.544 62.300 -0.026 0.000 1.007 218 V CB 1.382 33.153 31.823 -0.087 0.000 1.045 218 V HN 1.199 nan 8.190 nan 0.000 0.432 219 S N 1.119 116.784 115.700 -0.057 0.000 2.632 219 S HA 0.354 4.792 4.470 -0.052 0.000 0.271 219 S C 1.277 175.825 174.600 -0.087 0.000 1.260 219 S CA 0.316 58.485 58.200 -0.052 0.000 1.010 219 S CB 1.278 64.454 63.200 -0.040 0.000 0.965 219 S HN 1.411 nan 8.310 nan 0.000 0.534 220 S N 1.073 116.735 115.700 -0.064 0.000 2.370 220 S HA -0.168 4.271 4.470 -0.052 0.000 0.226 220 S C 1.904 176.452 174.600 -0.087 0.000 1.033 220 S CA 1.614 59.773 58.200 -0.068 0.000 1.011 220 S CB -0.714 62.463 63.200 -0.038 0.000 0.852 220 S HN 0.833 nan 8.310 nan 0.000 0.457 221 E N 0.843 121.000 120.200 -0.072 0.000 2.208 221 E HA -0.157 4.162 4.350 -0.052 0.000 0.193 221 E C 1.978 178.515 176.600 -0.106 0.000 0.988 221 E CA 0.842 57.199 56.400 -0.071 0.000 0.828 221 E CB -0.655 29.017 29.700 -0.046 0.000 0.763 221 E HN 0.669 nan 8.360 nan 0.000 0.478 222 Q N 0.629 120.346 119.800 -0.138 0.000 2.083 222 Q HA -0.012 4.296 4.340 -0.052 0.000 0.198 222 Q C 2.415 178.185 176.000 -0.383 0.000 0.969 222 Q CA 1.175 56.863 55.803 -0.192 0.000 0.838 222 Q CB 0.050 28.678 28.738 -0.183 0.000 0.900 222 Q HN 0.110 nan 8.270 nan 0.000 0.436 223 V N 1.051 120.690 119.914 -0.459 0.000 2.626 223 V HA -0.202 3.887 4.120 -0.052 0.000 0.252 223 V C 2.059 177.938 176.094 -0.358 0.000 1.067 223 V CA 1.186 63.102 62.300 -0.640 0.000 1.081 223 V CB -0.257 31.321 31.823 -0.408 0.000 0.686 223 V HN 0.359 nan 8.190 nan 0.000 0.468 224 L N -0.455 120.652 121.223 -0.193 0.000 2.083 224 L HA -0.179 4.130 4.340 -0.052 0.000 0.209 224 L C 2.515 179.335 176.870 -0.084 0.000 1.083 224 L CA 1.571 56.352 54.840 -0.097 0.000 0.752 224 L CB -0.396 41.627 42.059 -0.060 0.000 0.899 224 L HN 0.316 nan 8.230 nan 0.000 0.433 225 K N -0.977 119.366 120.400 -0.095 0.000 2.288 225 K HA -0.102 4.186 4.320 -0.052 0.000 0.201 225 K C 1.971 178.531 176.600 -0.066 0.000 1.048 225 K CA 0.835 57.081 56.287 -0.068 0.000 0.956 225 K CB -0.073 32.385 32.500 -0.070 0.000 0.746 225 K HN 0.126 nan 8.250 nan 0.000 0.461 226 F N 1.824 121.520 119.950 -0.425 0.000 2.134 226 F HA -0.074 4.429 4.527 -0.040 0.000 0.299 226 F C 2.083 177.631 175.800 -0.421 0.000 1.097 226 F CA 1.055 58.618 58.000 -0.729 0.000 1.264 226 F CB -0.516 37.688 39.000 -1.327 0.000 1.001 226 F HN -0.080 nan 8.300 nan 0.000 0.479 227 R N 0.090 120.583 120.500 -0.012 0.000 2.328 227 R HA -0.075 4.234 4.340 -0.052 0.000 0.207 227 R C 1.655 178.016 176.300 0.102 0.000 1.056 227 R CA 0.533 56.744 56.100 0.185 0.000 1.016 227 R CB -0.196 30.198 30.300 0.157 0.000 0.872 227 R HN 0.260 nan 8.270 nan 0.000 0.471 228 K N -0.051 120.363 120.400 0.024 0.000 2.426 228 K HA 0.047 4.336 4.320 -0.052 0.000 0.193 228 K C 0.136 176.727 176.600 -0.015 0.000 1.028 228 K CA -0.017 56.267 56.287 -0.004 0.000 1.047 228 K CB 0.257 32.737 32.500 -0.034 0.000 0.821 228 K HN -0.047 nan 8.250 nan 0.000 0.513 229 L N 1.367 122.589 121.223 -0.001 0.000 2.472 229 L HA 0.082 4.391 4.340 -0.052 0.000 0.260 229 L C -0.081 176.763 176.870 -0.043 0.000 1.209 229 L CA 0.450 55.281 54.840 -0.014 0.000 0.817 229 L CB 0.441 42.525 42.059 0.042 0.000 1.106 229 L HN 0.076 nan 8.230 nan 0.000 0.479 230 N N 0.805 119.473 118.700 -0.054 0.000 2.269 230 N HA 0.256 4.964 4.740 -0.052 0.000 0.304 230 N C -0.001 175.488 175.510 -0.035 0.000 1.072 230 N CA -0.619 52.395 53.050 -0.059 0.000 0.802 230 N CB 1.520 40.002 38.487 -0.009 0.000 1.348 230 N HN 0.337 nan 8.380 nan 0.000 0.484 231 F N 0.686 120.647 119.950 0.018 0.000 2.234 231 F HA -0.031 4.442 4.527 -0.090 0.000 0.296 231 F C 1.682 177.437 175.800 -0.075 0.000 1.089 231 F CA 0.309 58.289 58.000 -0.033 0.000 1.343 231 F CB -0.263 38.725 39.000 -0.020 0.000 1.040 231 F HN 0.505 nan 8.300 nan 0.000 0.498 232 N N 0.850 119.636 118.700 0.143 0.000 2.371 232 N HA 0.125 4.833 4.740 -0.052 0.000 0.243 232 N C 0.416 175.935 175.510 0.014 0.000 1.287 232 N CA 0.393 53.476 53.050 0.054 0.000 0.911 232 N CB 0.761 39.279 38.487 0.052 0.000 1.142 232 N HN 0.119 nan 8.380 nan 0.000 0.451 233 G N -0.514 108.283 108.800 -0.005 0.000 2.504 233 G HA2 0.122 4.051 3.960 -0.052 0.000 0.288 233 G HA3 0.122 4.051 3.960 -0.052 0.000 0.288 233 G C -0.404 174.490 174.900 -0.010 0.000 1.182 233 G CA -0.596 44.494 45.100 -0.016 0.000 0.894 233 G HN 0.762 nan 8.290 nan 0.000 0.521 234 E N -0.451 119.740 120.200 -0.014 0.000 2.452 234 E HA 0.315 4.634 4.350 -0.052 0.000 0.261 234 E C 1.339 177.933 176.600 -0.010 0.000 0.987 234 E CA 1.028 57.420 56.400 -0.013 0.000 0.926 234 E CB 0.074 29.764 29.700 -0.016 0.000 0.934 234 E HN 1.053 nan 8.360 nan 0.000 0.452 235 G N 3.417 112.213 108.800 -0.007 0.000 2.157 235 G HA2 -0.273 3.656 3.960 -0.052 0.000 0.248 235 G HA3 -0.273 3.656 3.960 -0.052 0.000 0.248 235 G C -0.171 174.728 174.900 -0.003 0.000 0.979 235 G CA 0.457 45.553 45.100 -0.005 0.000 0.650 235 G HN 0.587 nan 8.290 nan 0.000 0.529 236 E N 0.421 120.621 120.200 -0.000 0.000 2.249 236 E HA 0.524 4.843 4.350 -0.052 0.000 0.263 236 E C -2.605 174.001 176.600 0.010 0.000 0.950 236 E CA -2.319 54.082 56.400 0.003 0.000 0.827 236 E CB 1.239 30.940 29.700 0.002 0.000 1.220 236 E HN 0.082 nan 8.360 nan 0.000 0.411 237 P HA -0.047 nan 4.420 nan 0.000 0.265 237 P C -0.797 176.522 177.300 0.032 0.000 1.193 237 P CA 0.225 63.337 63.100 0.021 0.000 0.765 237 P CB 0.369 32.082 31.700 0.021 0.000 0.823 238 E N 2.236 122.456 120.200 0.033 0.000 2.299 238 E HA 0.029 4.347 4.350 -0.052 0.000 0.272 238 E C -0.348 176.289 176.600 0.063 0.000 1.043 238 E CA -0.192 56.232 56.400 0.040 0.000 0.895 238 E CB 0.285 30.002 29.700 0.029 0.000 1.011 238 E HN 0.371 nan 8.360 nan 0.000 0.432 239 E N 6.121 126.375 120.200 0.091 0.000 2.186 239 E HA 0.181 4.500 4.350 -0.052 0.000 0.255 239 E C -0.868 175.803 176.600 0.118 0.000 0.881 239 E CA -0.633 55.857 56.400 0.150 0.000 0.752 239 E CB 0.713 30.549 29.700 0.226 0.000 1.176 239 E HN 0.553 nan 8.360 nan 0.000 0.421 240 L N 4.451 125.715 121.223 0.069 0.000 2.490 240 L HA 0.144 4.452 4.340 -0.052 0.000 0.274 240 L C 0.905 177.615 176.870 -0.266 0.000 1.201 240 L CA 0.220 55.042 54.840 -0.030 0.000 0.869 240 L CB 0.424 42.503 42.059 0.034 0.000 1.123 240 L HN 0.626 nan 8.230 nan 0.000 0.484 241 M N 6.179 125.479 119.600 -0.499 0.000 2.618 241 M HA 0.333 4.781 4.480 -0.052 0.000 0.322 241 M C -0.775 175.330 176.300 -0.326 0.000 1.471 241 M CA -0.300 54.349 55.300 -1.086 0.000 1.450 241 M CB -0.139 32.082 32.600 -0.630 0.000 1.444 241 M HN 0.465 nan 8.290 nan 0.000 0.471 242 V N 0.923 120.666 119.914 -0.286 0.000 3.114 242 V HA 0.558 4.647 4.120 -0.052 0.000 0.308 242 V C -0.432 175.644 176.094 -0.030 0.000 1.168 242 V CA -0.985 61.295 62.300 -0.034 0.000 1.015 242 V CB 1.926 33.848 31.823 0.166 0.000 1.050 242 V HN 0.736 nan 8.190 nan 0.000 0.433 243 D N 2.282 122.685 120.400 0.006 0.000 2.689 243 D HA -0.156 4.453 4.640 -0.052 0.000 0.237 243 D C 0.197 176.239 176.300 -0.431 0.000 1.148 243 D CA 1.375 55.362 54.000 -0.021 0.000 0.656 243 D CB -0.936 39.847 40.800 -0.027 0.000 1.050 243 D HN 1.050 nan 8.370 nan 0.000 0.426 244 N N 0.385 118.783 118.700 -0.505 0.000 2.994 244 N HA 0.084 4.792 4.740 -0.052 0.000 0.306 244 N C -0.038 175.138 175.510 -0.558 0.000 1.348 244 N CA -0.580 51.762 53.050 -1.179 0.000 1.109 244 N CB -0.398 37.643 38.487 -0.744 0.000 1.415 244 N HN 0.467 nan 8.380 nan 0.000 0.529 245 W N -0.510 120.646 121.300 -0.241 0.000 2.864 245 W HA 0.566 5.195 4.660 -0.052 0.000 0.343 245 W C -0.664 175.987 176.519 0.220 0.000 1.109 245 W CA -1.064 56.327 57.345 0.077 0.000 1.192 245 W CB 0.869 30.364 29.460 0.058 0.000 1.426 245 W HN -0.126 nan 8.180 nan 0.000 0.529 246 R N 2.841 123.602 120.500 0.436 0.000 2.474 246 R HA 0.478 4.786 4.340 -0.052 0.000 0.295 246 R C -2.329 174.147 176.300 0.294 0.000 0.980 246 R CA -1.605 54.636 56.100 0.235 0.000 0.934 246 R CB 1.613 32.044 30.300 0.218 0.000 1.101 246 R HN 0.105 nan 8.270 nan 0.000 0.469 247 P HA 0.075 nan 4.420 nan 0.000 0.272 247 P C -0.995 176.344 177.300 0.064 0.000 1.223 247 P CA -0.255 62.971 63.100 0.210 0.000 0.784 247 P CB 0.763 32.528 31.700 0.109 0.000 0.923 248 A N 2.653 125.491 122.820 0.030 0.000 2.520 248 A HA 0.135 4.423 4.320 -0.052 0.000 0.235 248 A C 0.329 177.883 177.584 -0.049 0.000 1.065 248 A CA 0.304 52.313 52.037 -0.047 0.000 0.764 248 A CB -0.360 18.605 19.000 -0.059 0.000 1.002 248 A HN 0.458 nan 8.150 nan 0.000 0.502 249 Q N 0.408 120.168 119.800 -0.067 0.000 2.297 249 Q HA 0.501 4.809 4.340 -0.052 0.000 0.269 249 Q C -2.552 173.415 176.000 -0.054 0.000 1.051 249 Q CA -2.068 53.707 55.803 -0.047 0.000 0.869 249 Q CB 0.427 29.151 28.738 -0.025 0.000 1.346 249 Q HN 0.480 nan 8.270 nan 0.000 0.457 250 P HA 0.007 nan 4.420 nan 0.000 0.267 250 P C 0.530 177.808 177.300 -0.036 0.000 1.205 250 P CA -0.172 62.905 63.100 -0.038 0.000 0.765 250 P CB 0.506 32.190 31.700 -0.026 0.000 0.828 251 L N 3.958 125.149 121.223 -0.053 0.000 2.093 251 L HA -0.073 4.235 4.340 -0.052 0.000 0.208 251 L C 0.583 177.446 176.870 -0.012 0.000 1.085 251 L CA 1.424 56.230 54.840 -0.058 0.000 0.755 251 L CB -1.066 40.941 42.059 -0.087 0.000 0.904 251 L HN 0.418 nan 8.230 nan 0.000 0.435 252 K N 1.275 121.669 120.400 -0.010 0.000 3.419 252 K HA -0.315 3.974 4.320 -0.052 0.000 0.272 252 K C 0.646 177.255 176.600 0.014 0.000 0.973 252 K CA 0.685 56.975 56.287 0.005 0.000 0.749 252 K CB -2.060 30.449 32.500 0.015 0.000 1.403 252 K HN 0.874 nan 8.250 nan 0.000 0.456 253 N N -2.448 116.258 118.700 0.009 0.000 2.946 253 N HA -0.274 4.434 4.740 -0.052 0.000 0.207 253 N C -0.305 175.221 175.510 0.028 0.000 0.906 253 N CA 1.247 54.306 53.050 0.016 0.000 1.035 253 N CB -0.768 37.731 38.487 0.021 0.000 0.998 253 N HN 0.435 nan 8.380 nan 0.000 0.595 254 R N 1.529 122.052 120.500 0.038 0.000 2.784 254 R HA 0.092 4.400 4.340 -0.052 0.000 0.266 254 R C 0.246 176.572 176.300 0.045 0.000 1.044 254 R CA 0.523 56.662 56.100 0.066 0.000 1.151 254 R CB 0.335 30.701 30.300 0.110 0.000 1.037 254 R HN 0.427 nan 8.270 nan 0.000 0.478 255 Q N 2.166 122.007 119.800 0.067 0.000 2.333 255 Q HA 0.338 4.647 4.340 -0.052 0.000 0.267 255 Q C -1.180 174.871 176.000 0.085 0.000 1.012 255 Q CA -0.581 55.254 55.803 0.053 0.000 0.824 255 Q CB 1.221 29.987 28.738 0.048 0.000 1.290 255 Q HN 0.510 nan 8.270 nan 0.000 0.449 256 I N 4.002 124.604 120.570 0.054 0.000 2.342 256 I HA 0.309 4.448 4.170 -0.052 0.000 0.291 256 I C -0.109 176.075 176.117 0.112 0.000 1.010 256 I CA -0.421 60.937 61.300 0.095 0.000 1.308 256 I CB 1.063 39.057 38.000 -0.010 0.000 1.400 256 I HN 0.452 nan 8.210 nan 0.000 0.488 257 K N 5.087 125.583 120.400 0.161 0.000 2.156 257 K HA 0.851 5.139 4.320 -0.052 0.000 0.250 257 K C -0.747 175.924 176.600 0.118 0.000 0.955 257 K CA -0.848 55.495 56.287 0.092 0.000 0.855 257 K CB 2.267 34.797 32.500 0.050 0.000 1.101 257 K HN 0.654 nan 8.250 nan 0.000 0.434 258 A N 0.516 123.306 122.820 -0.050 0.000 2.365 258 A HA 0.331 4.619 4.320 -0.052 0.000 0.318 258 A C 0.406 177.719 177.584 -0.451 0.000 1.091 258 A CA -0.680 51.169 52.037 -0.314 0.000 0.763 258 A CB 1.198 19.874 19.000 -0.541 0.000 1.248 258 A HN 0.740 nan 8.150 nan 0.000 0.442 259 S N 0.473 115.808 115.700 -0.609 0.000 2.575 259 S HA 0.442 4.880 4.470 -0.052 0.000 0.215 259 S C 0.126 174.707 174.600 -0.032 0.000 0.966 259 S CA 0.253 58.167 58.200 -0.476 0.000 0.911 259 S CB -0.870 61.756 63.200 -0.957 0.000 0.780 259 S HN 1.296 nan 8.310 nan 0.000 0.514 260 F N 0.000 119.947 119.950 -0.005 0.000 2.286 260 F HA 0.000 4.495 4.527 -0.053 0.000 0.279 260 F CA 0.000 58.034 58.000 0.057 0.000 1.383 260 F CB 0.000 38.918 39.000 -0.137 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574