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 2g5b_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVNLVESGGG LVQPGGSLRL ScATSGFTFI DNYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYGPS VKGRFTISRD DSQSILYLQM NLRTEDSATY YcVRDNGSDV DATA SEQUENCE WGAGTTVTVS SAKTTPPSVY PLAPXXXXXX NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.639 176.600 0.065 0.000 1.382 1 E CA 0.000 56.425 56.400 0.041 0.000 0.976 1 E CB 0.000 29.718 29.700 0.029 0.000 0.812 2 V N 3.159 123.100 119.914 0.045 0.000 2.432 2 V HA 0.429 4.549 4.120 -0.000 0.000 0.275 2 V C -0.351 175.772 176.094 0.048 0.000 1.043 2 V CA -0.437 61.897 62.300 0.057 0.000 0.925 2 V CB 1.127 32.886 31.823 -0.107 0.000 0.985 2 V HN 0.442 nan 8.190 nan 0.000 0.466 3 N N 5.296 124.065 118.700 0.114 0.000 2.258 3 N HA 0.676 5.416 4.740 -0.000 0.000 0.299 3 N C -1.266 174.317 175.510 0.121 0.000 1.047 3 N CA -0.478 52.627 53.050 0.091 0.000 0.814 3 N CB 2.778 41.310 38.487 0.075 0.000 1.413 3 N HN 0.443 nan 8.380 nan 0.000 0.478 4 L N 1.156 122.430 121.223 0.085 0.000 2.410 4 L HA 0.636 4.976 4.340 -0.000 0.000 0.270 4 L C -0.858 176.052 176.870 0.067 0.000 0.983 4 L CA -0.961 53.925 54.840 0.076 0.000 0.822 4 L CB 2.321 44.409 42.059 0.048 0.000 1.285 4 L HN 0.087 nan 8.230 nan 0.000 0.409 5 V N 2.014 121.957 119.914 0.048 0.000 2.488 5 V HA 0.287 4.407 4.120 -0.000 0.000 0.293 5 V C -0.507 175.626 176.094 0.065 0.000 1.027 5 V CA -0.702 61.634 62.300 0.059 0.000 0.862 5 V CB 1.911 33.760 31.823 0.043 0.000 1.008 5 V HN 0.689 nan 8.190 nan 0.000 0.428 6 E N 2.129 122.395 120.200 0.110 0.000 2.343 6 E HA 0.734 5.084 4.350 -0.000 0.000 0.269 6 E C -0.269 176.404 176.600 0.122 0.000 1.047 6 E CA -0.043 56.460 56.400 0.171 0.000 0.874 6 E CB 1.342 31.205 29.700 0.273 0.000 1.033 6 E HN 0.648 nan 8.360 nan 0.000 0.409 7 S N -0.043 115.729 115.700 0.120 0.000 2.638 7 S HA 0.697 5.167 4.470 -0.000 0.000 0.274 7 S C 0.487 175.112 174.600 0.041 0.000 1.157 7 S CA -0.329 57.909 58.200 0.064 0.000 0.826 7 S CB 1.836 65.065 63.200 0.047 0.000 1.139 7 S HN 0.801 nan 8.310 nan 0.000 0.474 8 G N 0.342 109.144 108.800 0.004 0.000 2.232 8 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.226 8 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.226 8 G C 0.439 175.296 174.900 -0.072 0.000 0.996 8 G CA -0.161 44.918 45.100 -0.035 0.000 0.626 8 G HN 1.228 nan 8.290 nan 0.000 0.509 9 G N 0.715 109.480 108.800 -0.058 0.000 2.356 9 G HA2 0.649 4.609 3.960 -0.000 0.000 0.273 9 G HA3 0.649 4.609 3.960 -0.000 0.000 0.273 9 G C 0.506 175.375 174.900 -0.053 0.000 1.213 9 G CA 0.898 45.955 45.100 -0.071 0.000 0.955 9 G HN 1.396 nan 8.290 nan 0.000 0.454 10 G N 0.819 109.582 108.800 -0.061 0.000 2.846 10 G HA2 0.523 4.483 3.960 -0.000 0.000 0.299 10 G HA3 0.523 4.483 3.960 -0.000 0.000 0.299 10 G C -1.365 173.515 174.900 -0.032 0.000 1.242 10 G CA -0.836 44.237 45.100 -0.046 0.000 0.800 10 G HN 0.868 nan 8.290 nan 0.000 0.538 11 L N 0.776 121.990 121.223 -0.016 0.000 2.276 11 L HA 0.783 5.123 4.340 -0.000 0.000 0.286 11 L C -0.424 176.461 176.870 0.024 0.000 1.061 11 L CA -0.734 54.119 54.840 0.022 0.000 0.807 11 L CB 1.299 43.390 42.059 0.054 0.000 1.177 11 L HN 0.529 nan 8.230 nan 0.000 0.429 12 V N 5.729 125.662 119.914 0.032 0.000 2.686 12 V HA 0.420 4.540 4.120 -0.000 0.000 0.306 12 V C -0.586 175.529 176.094 0.035 0.000 1.065 12 V CA -0.564 61.744 62.300 0.014 0.000 0.894 12 V CB 2.086 33.892 31.823 -0.028 0.000 1.004 12 V HN 0.897 nan 8.190 nan 0.000 0.424 13 Q N 7.863 127.680 119.800 0.028 0.000 2.300 13 Q HA 0.234 4.574 4.340 -0.000 0.000 0.280 13 Q C -2.234 173.779 176.000 0.021 0.000 1.033 13 Q CA -1.299 54.522 55.803 0.030 0.000 0.903 13 Q CB 0.434 29.182 28.738 0.017 0.000 1.195 13 Q HN 0.569 nan 8.270 nan 0.000 0.386 14 P HA -0.167 nan 4.420 nan 0.000 0.264 14 P C 0.664 177.972 177.300 0.013 0.000 1.179 14 P CA 1.178 64.294 63.100 0.026 0.000 0.763 14 P CB 0.638 32.356 31.700 0.030 0.000 0.806 15 G N 1.386 110.193 108.800 0.012 0.000 2.317 15 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.227 15 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.227 15 G C 0.583 175.477 174.900 -0.009 0.000 1.042 15 G CA 0.070 45.171 45.100 0.003 0.000 0.623 15 G HN 0.895 nan 8.290 nan 0.000 0.509 16 G N 0.151 108.942 108.800 -0.015 0.000 2.553 16 G HA2 0.654 4.614 3.960 -0.000 0.000 0.278 16 G HA3 0.654 4.614 3.960 -0.000 0.000 0.278 16 G C 0.476 175.344 174.900 -0.054 0.000 1.349 16 G CA 1.207 46.288 45.100 -0.032 0.000 1.037 16 G HN 1.745 nan 8.290 nan 0.000 0.508 17 S N -1.997 113.656 115.700 -0.077 0.000 2.715 17 S HA 0.823 5.293 4.470 -0.000 0.000 0.307 17 S C -1.115 173.397 174.600 -0.148 0.000 1.119 17 S CA -0.755 57.372 58.200 -0.121 0.000 0.937 17 S CB 2.038 65.169 63.200 -0.115 0.000 1.150 17 S HN 1.072 nan 8.310 nan 0.000 0.521 18 L N 0.081 121.177 121.223 -0.211 0.000 2.643 18 L HA 0.589 4.929 4.340 -0.000 0.000 0.256 18 L C -1.245 175.462 176.870 -0.272 0.000 0.931 18 L CA -0.313 54.394 54.840 -0.221 0.000 0.895 18 L CB 2.195 44.107 42.059 -0.245 0.000 1.430 18 L HN 0.975 nan 8.230 nan 0.000 0.419 19 R N 4.157 124.532 120.500 -0.208 0.000 2.439 19 R HA 0.749 5.089 4.340 -0.000 0.000 0.310 19 R C -1.609 174.607 176.300 -0.140 0.000 0.955 19 R CA -0.610 55.377 56.100 -0.187 0.000 0.853 19 R CB 1.003 31.229 30.300 -0.124 0.000 1.171 19 R HN 0.721 nan 8.270 nan 0.000 0.449 20 L N 2.221 123.320 121.223 -0.206 0.000 2.360 20 L HA 0.508 4.848 4.340 -0.000 0.000 0.271 20 L C 0.020 176.968 176.870 0.129 0.000 1.057 20 L CA -0.693 54.069 54.840 -0.130 0.000 0.803 20 L CB 1.955 43.776 42.059 -0.396 0.000 1.207 20 L HN 0.631 nan 8.230 nan 0.000 0.445 21 S N -0.078 115.747 115.700 0.207 0.000 2.638 21 S HA 0.527 4.997 4.470 -0.000 0.000 0.302 21 S C -1.221 173.518 174.600 0.232 0.000 1.096 21 S CA -0.557 57.753 58.200 0.183 0.000 0.953 21 S CB 2.159 65.419 63.200 0.099 0.000 1.107 21 S HN 0.701 nan 8.310 nan 0.000 0.503 22 c N 2.727 121.351 118.600 0.041 0.000 2.660 22 c HA 0.768 5.338 4.570 -0.000 0.000 0.336 22 c C -0.008 173.997 174.090 -0.141 0.000 1.058 22 c CA -0.441 55.871 56.329 -0.029 0.000 1.368 22 c CB -1.192 41.205 42.510 -0.189 0.000 1.884 22 c HN 0.969 nan 8.230 nan 0.000 0.454 23 A N 4.627 127.386 122.820 -0.101 0.000 2.331 23 A HA 0.817 5.137 4.320 -0.000 0.000 0.283 23 A C 0.438 177.958 177.584 -0.106 0.000 1.142 23 A CA 0.253 52.201 52.037 -0.148 0.000 0.812 23 A CB 0.636 19.581 19.000 -0.091 0.000 1.074 23 A HN 1.313 nan 8.150 nan 0.000 0.497 24 T N -0.720 113.730 114.554 -0.173 0.000 2.916 24 T HA 0.855 5.205 4.350 -0.000 0.000 0.292 24 T C -0.281 174.384 174.700 -0.058 0.000 1.064 24 T CA 0.074 62.154 62.100 -0.033 0.000 1.011 24 T CB 1.538 70.424 68.868 0.030 0.000 1.152 24 T HN 1.924 nan 8.240 nan 0.000 0.510 25 S N -0.929 114.827 115.700 0.092 0.000 2.587 25 S HA 0.690 5.160 4.470 -0.000 0.000 0.269 25 S C 0.717 175.445 174.600 0.212 0.000 1.154 25 S CA -0.075 58.156 58.200 0.052 0.000 0.824 25 S CB 0.892 64.111 63.200 0.032 0.000 1.118 25 S HN 2.486 nan 8.310 nan 0.000 0.462 26 G N 0.071 108.959 108.800 0.147 0.000 2.199 26 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.254 26 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.254 26 G C -0.177 174.920 174.900 0.328 0.000 0.982 26 G CA 0.767 45.994 45.100 0.210 0.000 0.632 26 G HN 2.058 nan 8.290 nan 0.000 0.529 27 F N -1.587 118.387 119.950 0.039 0.000 2.686 27 F HA 0.751 5.278 4.527 -0.000 0.000 0.311 27 F C -0.221 175.624 175.800 0.075 0.000 1.128 27 F CA -1.242 56.787 58.000 0.047 0.000 0.946 27 F CB 0.541 39.568 39.000 0.045 0.000 1.336 27 F HN 0.000 nan 8.300 nan 0.000 0.457 28 T N 3.442 118.002 114.554 0.011 0.000 2.775 28 T HA 0.093 4.443 4.350 -0.000 0.000 0.287 28 T C 0.689 175.293 174.700 -0.160 0.000 0.909 28 T CA 0.106 62.160 62.100 -0.076 0.000 1.081 28 T CB -0.376 68.503 68.868 0.018 0.000 0.891 28 T HN 0.587 nan 8.240 nan 0.000 0.544 29 F N 3.918 123.556 119.950 -0.521 0.000 2.102 29 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 29 F C 1.957 177.685 175.800 -0.120 0.000 1.105 29 F CA 1.153 58.882 58.000 -0.452 0.000 1.239 29 F CB -0.210 38.541 39.000 -0.415 0.000 0.991 29 F HN 0.579 nan 8.300 nan 0.000 0.474 30 I N 0.036 120.612 120.570 0.010 0.000 2.423 30 I HA -0.307 3.863 4.170 -0.000 0.000 0.254 30 I C 1.354 177.432 176.117 -0.065 0.000 1.151 30 I CA 1.689 62.976 61.300 -0.021 0.000 1.421 30 I CB -0.419 37.618 38.000 0.062 0.000 1.079 30 I HN 0.132 nan 8.210 nan 0.000 0.431 31 D N 0.674 121.048 120.400 -0.043 0.000 2.347 31 D HA 0.007 4.647 4.640 -0.000 0.000 0.213 31 D C 0.219 176.516 176.300 -0.004 0.000 0.985 31 D CA 0.452 54.444 54.000 -0.014 0.000 0.879 31 D CB -0.119 40.692 40.800 0.017 0.000 0.919 31 D HN 0.450 nan 8.370 nan 0.000 0.526 32 N N -0.707 117.966 118.700 -0.044 0.000 2.472 32 N HA 0.216 4.956 4.740 -0.000 0.000 0.289 32 N C -0.793 174.712 175.510 -0.007 0.000 1.156 32 N CA -0.517 52.534 53.050 0.001 0.000 0.940 32 N CB 0.916 39.450 38.487 0.080 0.000 1.200 32 N HN -0.162 nan 8.380 nan 0.000 0.511 33 Y N 0.792 120.976 120.300 -0.194 0.000 2.320 33 Y HA 0.476 5.026 4.550 -0.000 0.000 0.324 33 Y C -0.087 175.704 175.900 -0.182 0.000 1.190 33 Y CA -0.243 57.719 58.100 -0.230 0.000 1.215 33 Y CB 0.864 39.106 38.460 -0.364 0.000 1.221 33 Y HN 0.184 nan 8.280 nan 0.000 0.486 34 M N 2.028 121.622 119.600 -0.010 0.000 2.457 34 M HA 0.417 4.897 4.480 -0.000 0.000 0.300 34 M C -0.767 175.576 176.300 0.071 0.000 1.141 34 M CA -0.604 54.683 55.300 -0.022 0.000 0.901 34 M CB 2.083 34.639 32.600 -0.074 0.000 1.687 34 M HN 0.495 nan 8.290 nan 0.000 0.449 35 S N 0.726 116.439 115.700 0.022 0.000 2.677 35 S HA 0.767 5.237 4.470 -0.000 0.000 0.304 35 S C -1.788 172.781 174.600 -0.052 0.000 1.108 35 S CA -0.581 57.716 58.200 0.162 0.000 0.944 35 S CB 1.794 65.252 63.200 0.431 0.000 1.127 35 S HN 0.629 nan 8.310 nan 0.000 0.511 36 W N 0.804 122.126 121.300 0.037 0.000 2.702 36 W HA 0.697 5.357 4.660 -0.000 0.000 0.331 36 W C -1.101 175.441 176.519 0.039 0.000 1.049 36 W CA -0.484 56.898 57.345 0.062 0.000 1.230 36 W CB 1.444 30.972 29.460 0.112 0.000 1.408 36 W HN 0.319 nan 8.180 nan 0.000 0.492 37 V N 3.748 123.899 119.914 0.395 0.000 2.823 37 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 37 V C -0.184 176.131 176.094 0.368 0.000 1.072 37 V CA -1.208 61.298 62.300 0.343 0.000 0.937 37 V CB 1.973 33.989 31.823 0.322 0.000 1.013 37 V HN 0.635 nan 8.190 nan 0.000 0.430 38 R N 2.570 123.184 120.500 0.191 0.000 2.922 38 R HA 0.866 5.206 4.340 -0.000 0.000 0.256 38 R C -1.234 175.100 176.300 0.056 0.000 1.138 38 R CA -0.952 55.098 56.100 -0.083 0.000 0.995 38 R CB 2.191 32.102 30.300 -0.648 0.000 1.226 38 R HN 0.614 nan 8.270 nan 0.000 0.481 39 Q N 0.990 120.764 119.800 -0.044 0.000 2.487 39 Q HA 0.340 4.680 4.340 -0.000 0.000 0.234 39 Q C -2.810 173.198 176.000 0.014 0.000 0.828 39 Q CA -1.753 54.089 55.803 0.064 0.000 0.907 39 Q CB 2.660 31.531 28.738 0.221 0.000 1.462 39 Q HN 0.476 nan 8.270 nan 0.000 0.442 40 P HA 0.185 nan 4.420 nan 0.000 0.272 40 P C -2.578 174.752 177.300 0.050 0.000 1.230 40 P CA -0.915 62.205 63.100 0.034 0.000 0.788 40 P CB 0.084 31.811 31.700 0.044 0.000 0.949 41 P HA -0.017 nan 4.420 nan 0.000 0.264 41 P C 0.864 178.198 177.300 0.057 0.000 1.183 41 P CA 1.334 64.467 63.100 0.055 0.000 0.763 41 P CB -0.079 31.656 31.700 0.059 0.000 0.807 42 G N 1.229 110.061 108.800 0.054 0.000 2.337 42 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.290 42 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.290 42 G C 0.295 175.225 174.900 0.049 0.000 1.003 42 G CA 0.434 45.564 45.100 0.050 0.000 0.825 42 G HN 0.467 nan 8.290 nan 0.000 0.509 43 K N -0.782 119.650 120.400 0.054 0.000 2.279 43 K HA 0.846 5.166 4.320 -0.000 0.000 0.238 43 K C 0.485 177.120 176.600 0.059 0.000 1.084 43 K CA -0.114 56.205 56.287 0.053 0.000 0.885 43 K CB 1.400 33.932 32.500 0.053 0.000 1.319 43 K HN 0.468 nan 8.250 nan 0.000 0.494 44 A N 0.792 123.647 122.820 0.060 0.000 2.286 44 A HA 0.488 4.808 4.320 -0.000 0.000 0.286 44 A C 0.103 177.744 177.584 0.095 0.000 1.097 44 A CA -0.525 51.553 52.037 0.068 0.000 0.821 44 A CB -0.019 19.017 19.000 0.061 0.000 1.076 44 A HN 0.555 nan 8.150 nan 0.000 0.490 45 L N 0.723 122.015 121.223 0.115 0.000 2.483 45 L HA 0.230 4.570 4.340 -0.000 0.000 0.275 45 L C 0.727 177.702 176.870 0.174 0.000 1.220 45 L CA 0.477 55.421 54.840 0.173 0.000 0.833 45 L CB 0.237 42.418 42.059 0.203 0.000 1.102 45 L HN 0.823 nan 8.230 nan 0.000 0.490 46 E N 1.505 121.826 120.200 0.202 0.000 2.278 46 E HA 0.133 4.483 4.350 -0.000 0.000 0.272 46 E C -1.732 175.032 176.600 0.273 0.000 0.890 46 E CA -0.785 55.734 56.400 0.198 0.000 0.770 46 E CB 1.350 31.121 29.700 0.119 0.000 1.212 46 E HN 0.466 nan 8.360 nan 0.000 0.415 47 W N 6.702 128.073 121.300 0.118 0.000 2.304 47 W HA 0.220 4.880 4.660 -0.000 0.000 0.313 47 W C -0.316 176.285 176.519 0.136 0.000 1.323 47 W CA -0.138 57.286 57.345 0.131 0.000 1.223 47 W CB 0.586 30.110 29.460 0.107 0.000 1.237 47 W HN 0.672 nan 8.180 nan 0.000 0.535 48 L N 5.409 126.385 121.223 -0.412 0.000 2.298 48 L HA 0.438 4.778 4.340 -0.000 0.000 0.209 48 L C 1.305 177.637 176.870 -0.896 0.000 1.084 48 L CA 0.772 55.376 54.840 -0.394 0.000 0.816 48 L CB -0.612 41.457 42.059 0.015 0.000 0.967 48 L HN 0.698 nan 8.230 nan 0.000 0.460 49 G N -0.400 107.402 108.800 -1.663 0.000 2.356 49 G HA2 0.260 4.220 3.960 -0.000 0.000 0.300 49 G HA3 0.260 4.220 3.960 -0.000 0.000 0.300 49 G C -1.803 172.805 174.900 -0.487 0.000 1.331 49 G CA -0.402 43.717 45.100 -1.636 0.000 0.905 49 G HN -0.055 nan 8.290 nan 0.000 0.587 50 F N -1.281 118.596 119.950 -0.120 0.000 2.692 50 F HA 0.931 5.458 4.527 -0.000 0.000 0.320 50 F C -0.898 174.866 175.800 -0.060 0.000 1.123 50 F CA -2.081 55.968 58.000 0.081 0.000 0.961 50 F CB 1.402 40.600 39.000 0.330 0.000 1.383 50 F HN 0.777 nan 8.300 nan 0.000 0.483 51 I N 0.023 120.846 120.570 0.422 0.000 2.969 51 I HA 0.573 4.743 4.170 -0.000 0.000 0.307 51 I C 1.069 177.108 176.117 -0.131 0.000 1.149 51 I CA -0.738 60.671 61.300 0.181 0.000 1.008 51 I CB 2.253 40.328 38.000 0.125 0.000 1.232 51 I HN 1.119 nan 8.210 nan 0.000 0.435 52 G N 4.807 113.495 108.800 -0.187 0.000 2.437 52 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.349 52 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.349 52 G C 0.398 175.295 174.900 -0.005 0.000 0.829 52 G CA 1.301 46.335 45.100 -0.109 0.000 0.758 52 G HN 0.846 nan 8.290 nan 0.000 0.506 53 Y N -1.382 118.897 120.300 -0.036 0.000 3.769 53 Y HA -0.292 4.258 4.550 -0.000 0.000 0.214 53 Y C 1.908 177.802 175.900 -0.011 0.000 1.142 53 Y CA 0.991 59.070 58.100 -0.035 0.000 1.543 53 Y CB -2.742 35.720 38.460 0.003 0.000 1.467 53 Y HN 0.720 nan 8.280 nan 0.000 0.620 54 T N -2.097 112.519 114.554 0.104 0.000 2.828 54 T HA 0.594 4.944 4.350 -0.000 0.000 0.290 54 T C 0.656 175.406 174.700 0.084 0.000 1.019 54 T CA -0.138 62.020 62.100 0.096 0.000 1.031 54 T CB 2.320 71.236 68.868 0.081 0.000 1.001 54 T HN 0.413 nan 8.240 nan 0.000 0.531 55 T N -1.334 113.249 114.554 0.048 0.000 2.907 55 T HA 0.722 5.072 4.350 -0.000 0.000 0.290 55 T C -1.302 173.238 174.700 -0.267 0.000 1.066 55 T CA -1.036 60.999 62.100 -0.108 0.000 1.012 55 T CB 2.139 70.896 68.868 -0.185 0.000 1.184 55 T HN 0.671 nan 8.240 nan 0.000 0.522 56 E N 0.263 120.061 120.200 -0.669 0.000 2.356 56 E HA 0.481 4.831 4.350 -0.000 0.000 0.275 56 E C -1.631 174.477 176.600 -0.819 0.000 0.904 56 E CA -0.493 55.570 56.400 -0.561 0.000 0.757 56 E CB 2.546 31.846 29.700 -0.667 0.000 1.232 56 E HN 0.750 nan 8.360 nan 0.000 0.442 57 Y N -0.794 119.394 120.300 -0.187 0.000 2.634 57 Y HA 0.603 5.153 4.550 -0.000 0.000 0.340 57 Y C 0.885 176.680 175.900 -0.175 0.000 1.058 57 Y CA -0.961 56.938 58.100 -0.336 0.000 1.081 57 Y CB 1.731 40.069 38.460 -0.204 0.000 1.295 57 Y HN 0.582 nan 8.280 nan 0.000 0.487 58 G N 0.922 109.667 108.800 -0.093 0.000 2.476 58 G HA2 0.349 4.309 3.960 -0.000 0.000 0.286 58 G HA3 0.349 4.309 3.960 -0.000 0.000 0.286 58 G C -1.853 173.087 174.900 0.067 0.000 1.177 58 G CA -1.413 43.758 45.100 0.118 0.000 0.870 58 G HN 0.402 nan 8.290 nan 0.000 0.528 59 P HA -0.211 nan 4.420 nan 0.000 0.215 59 P C 2.010 179.290 177.300 -0.034 0.000 1.157 59 P CA 1.734 64.851 63.100 0.029 0.000 0.874 59 P CB 0.134 31.860 31.700 0.044 0.000 0.790 60 S N -0.610 115.064 115.700 -0.044 0.000 2.420 60 S HA -0.110 4.360 4.470 -0.000 0.000 0.237 60 S C 1.756 176.219 174.600 -0.228 0.000 1.023 60 S CA 1.879 60.018 58.200 -0.102 0.000 0.991 60 S CB -0.779 62.375 63.200 -0.076 0.000 0.792 60 S HN 0.137 nan 8.310 nan 0.000 0.488 61 V N -2.030 117.708 119.914 -0.293 0.000 3.612 61 V HA 0.447 4.567 4.120 -0.000 0.000 0.268 61 V C 0.654 176.503 176.094 -0.409 0.000 1.365 61 V CA -0.283 61.688 62.300 -0.548 0.000 1.044 61 V CB -0.660 30.649 31.823 -0.856 0.000 0.820 61 V HN 0.244 nan 8.190 nan 0.000 0.444 62 K N 1.584 121.837 120.400 -0.246 0.000 2.504 62 K HA 0.269 4.589 4.320 -0.000 0.000 0.278 62 K C 1.333 177.778 176.600 -0.258 0.000 1.025 62 K CA 1.481 57.612 56.287 -0.260 0.000 1.093 62 K CB -0.100 32.358 32.500 -0.070 0.000 0.873 62 K HN 0.874 nan 8.250 nan 0.000 0.483 63 G N 3.651 112.252 108.800 -0.331 0.000 2.258 63 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.233 63 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.233 63 G C 0.975 175.784 174.900 -0.152 0.000 1.006 63 G CA 0.439 45.418 45.100 -0.202 0.000 0.620 63 G HN 0.685 nan 8.290 nan 0.000 0.511 64 R N -1.191 119.221 120.500 -0.146 0.000 2.250 64 R HA 0.471 4.811 4.340 -0.000 0.000 0.194 64 R C 0.084 176.547 176.300 0.273 0.000 0.927 64 R CA 0.094 56.209 56.100 0.025 0.000 1.052 64 R CB 0.184 30.494 30.300 0.017 0.000 1.055 64 R HN 0.190 nan 8.270 nan 0.000 0.537 65 F N -0.101 119.693 119.950 -0.259 0.000 2.458 65 F HA 0.450 4.977 4.527 -0.000 0.000 0.330 65 F C -0.083 175.543 175.800 -0.290 0.000 1.082 65 F CA -1.003 56.861 58.000 -0.227 0.000 0.995 65 F CB 2.124 41.031 39.000 -0.156 0.000 1.170 65 F HN -0.303 nan 8.300 nan 0.000 0.478 66 T N 4.010 118.591 114.554 0.045 0.000 2.881 66 T HA 0.570 4.920 4.350 -0.000 0.000 0.291 66 T C -0.291 174.531 174.700 0.203 0.000 0.990 66 T CA -0.391 61.776 62.100 0.112 0.000 0.976 66 T CB 1.000 69.888 68.868 0.032 0.000 0.970 66 T HN 0.247 nan 8.240 nan 0.000 0.438 67 I N 3.500 124.296 120.570 0.377 0.000 2.385 67 I HA 0.560 4.730 4.170 -0.000 0.000 0.294 67 I C 0.580 176.853 176.117 0.259 0.000 0.988 67 I CA -0.295 61.193 61.300 0.314 0.000 1.265 67 I CB 1.381 39.564 38.000 0.305 0.000 1.388 67 I HN 0.708 nan 8.210 nan 0.000 0.480 68 S N 6.368 122.239 115.700 0.285 0.000 2.685 68 S HA 0.854 5.324 4.470 -0.000 0.000 0.282 68 S C -0.815 173.969 174.600 0.307 0.000 1.159 68 S CA -1.063 57.275 58.200 0.230 0.000 0.833 68 S CB 2.726 66.028 63.200 0.171 0.000 1.151 68 S HN 0.791 nan 8.310 nan 0.000 0.485 69 R N -0.377 120.259 120.500 0.227 0.000 2.734 69 R HA 0.683 5.023 4.340 -0.000 0.000 0.271 69 R C -2.345 174.073 176.300 0.197 0.000 1.021 69 R CA -0.752 55.509 56.100 0.269 0.000 0.893 69 R CB 1.190 31.647 30.300 0.261 0.000 1.244 69 R HN 0.580 nan 8.270 nan 0.000 0.464 70 D N 0.494 121.033 120.400 0.231 0.000 2.375 70 D HA 0.180 4.820 4.640 -0.000 0.000 0.259 70 D C -0.424 175.965 176.300 0.148 0.000 1.235 70 D CA -0.376 53.713 54.000 0.149 0.000 0.924 70 D CB 1.248 42.160 40.800 0.188 0.000 1.143 70 D HN 0.485 nan 8.370 nan 0.000 0.529 71 D N 0.733 121.254 120.400 0.201 0.000 2.263 71 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 71 D C 1.914 178.294 176.300 0.133 0.000 0.971 71 D CA 0.918 55.086 54.000 0.280 0.000 0.867 71 D CB 0.231 41.196 40.800 0.275 0.000 0.929 71 D HN 0.472 nan 8.370 nan 0.000 0.492 72 S N -0.438 115.303 115.700 0.069 0.000 2.436 72 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 72 S C 1.625 176.213 174.600 -0.020 0.000 1.014 72 S CA 0.574 58.790 58.200 0.028 0.000 0.950 72 S CB 0.130 63.345 63.200 0.026 0.000 0.784 72 S HN 0.035 nan 8.310 nan 0.000 0.504 73 Q N 0.511 120.279 119.800 -0.052 0.000 2.281 73 Q HA 0.356 4.696 4.340 -0.000 0.000 0.215 73 Q C 0.170 176.001 176.000 -0.283 0.000 0.867 73 Q CA 0.353 56.085 55.803 -0.119 0.000 0.940 73 Q CB 0.441 29.136 28.738 -0.072 0.000 1.111 73 Q HN 0.566 nan 8.270 nan 0.000 0.513 74 S N 0.440 115.884 115.700 -0.426 0.000 3.698 74 S HA -0.165 4.305 4.470 -0.000 0.000 0.338 74 S C 0.114 173.883 174.600 -1.386 0.000 1.089 74 S CA 0.411 57.961 58.200 -1.083 0.000 0.991 74 S CB -1.701 61.107 63.200 -0.653 0.000 0.909 74 S HN 0.358 nan 8.310 nan 0.000 0.485 75 I N 0.665 120.666 120.570 -0.948 0.000 2.530 75 I HA 0.656 4.826 4.170 -0.000 0.000 0.297 75 I C -0.213 175.615 176.117 -0.482 0.000 1.011 75 I CA -0.982 59.907 61.300 -0.684 0.000 1.107 75 I CB 1.736 39.420 38.000 -0.527 0.000 1.285 75 I HN 0.159 nan 8.210 nan 0.000 0.436 76 L N 6.199 127.218 121.223 -0.341 0.000 2.346 76 L HA 0.564 4.904 4.340 -0.000 0.000 0.276 76 L C -1.529 175.299 176.870 -0.070 0.000 1.006 76 L CA -0.090 54.745 54.840 -0.008 0.000 0.817 76 L CB 1.182 43.305 42.059 0.107 0.000 1.272 76 L HN 0.305 nan 8.230 nan 0.000 0.421 77 Y N 4.577 125.114 120.300 0.395 0.000 2.549 77 Y HA 0.734 5.284 4.550 -0.000 0.000 0.339 77 Y C -0.783 175.290 175.900 0.288 0.000 1.053 77 Y CA -0.847 57.444 58.100 0.318 0.000 1.105 77 Y CB 1.983 40.517 38.460 0.123 0.000 1.258 77 Y HN 0.528 nan 8.280 nan 0.000 0.478 78 L N 2.644 123.908 121.223 0.068 0.000 2.518 78 L HA 0.448 4.788 4.340 -0.000 0.000 0.262 78 L C -1.269 175.373 176.870 -0.380 0.000 0.982 78 L CA -0.612 53.984 54.840 -0.406 0.000 0.873 78 L CB 1.364 42.552 42.059 -1.452 0.000 1.198 78 L HN 0.631 nan 8.230 nan 0.000 0.427 79 Q N 4.611 124.262 119.800 -0.248 0.000 2.279 79 Q HA 0.610 4.950 4.340 -0.000 0.000 0.256 79 Q C -1.301 174.422 176.000 -0.462 0.000 0.937 79 Q CA 0.429 56.063 55.803 -0.280 0.000 0.933 79 Q CB 1.114 29.758 28.738 -0.157 0.000 1.189 79 Q HN 0.693 nan 8.270 nan 0.000 0.417 80 M N 4.202 123.446 119.600 -0.594 0.000 2.125 80 M HA 0.436 4.916 4.480 -0.000 0.000 0.321 80 M C -0.824 175.229 176.300 -0.412 0.000 0.983 80 M CA -0.428 54.340 55.300 -0.887 0.000 0.934 80 M CB 1.448 33.361 32.600 -1.144 0.000 1.542 80 M HN 0.442 nan 8.290 nan 0.000 0.424 81 N N 6.234 124.813 118.700 -0.201 0.000 2.800 81 N HA 0.544 5.284 4.740 -0.000 0.000 0.240 81 N C -1.484 174.038 175.510 0.021 0.000 1.096 81 N CA -0.072 52.934 53.050 -0.074 0.000 0.877 81 N CB 1.254 39.713 38.487 -0.046 0.000 1.138 81 N HN 0.591 nan 8.380 nan 0.000 0.509 82 L N 1.093 122.342 121.223 0.043 0.000 2.445 82 L HA 0.546 4.886 4.340 -0.000 0.000 0.262 82 L C -0.131 176.781 176.870 0.070 0.000 0.974 82 L CA -0.740 54.142 54.840 0.069 0.000 0.822 82 L CB 2.542 44.610 42.059 0.015 0.000 1.339 82 L HN 0.127 nan 8.230 nan 0.000 0.409 83 R N 0.158 120.715 120.500 0.095 0.000 2.919 83 R HA 0.503 4.843 4.340 -0.000 0.000 0.260 83 R C 0.381 176.732 176.300 0.085 0.000 1.067 83 R CA -0.851 55.293 56.100 0.073 0.000 1.003 83 R CB 1.627 31.965 30.300 0.064 0.000 1.192 83 R HN 0.488 nan 8.270 nan 0.000 0.488 84 T N 1.211 115.808 114.554 0.072 0.000 2.759 84 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 84 T C 1.294 176.050 174.700 0.093 0.000 1.042 84 T CA 1.965 64.114 62.100 0.082 0.000 1.140 84 T CB -0.176 68.733 68.868 0.068 0.000 0.864 84 T HN 0.717 nan 8.240 nan 0.000 0.455 85 E N 1.079 121.328 120.200 0.081 0.000 2.463 85 E HA -0.165 4.185 4.350 -0.000 0.000 0.201 85 E C 0.938 177.606 176.600 0.113 0.000 1.045 85 E CA 1.021 57.469 56.400 0.080 0.000 0.872 85 E CB -0.137 29.596 29.700 0.054 0.000 0.797 85 E HN 0.357 nan 8.360 nan 0.000 0.538 86 D N 0.912 121.406 120.400 0.156 0.000 2.348 86 D HA 0.024 4.664 4.640 -0.000 0.000 0.211 86 D C -0.006 176.459 176.300 0.276 0.000 0.998 86 D CA 0.265 54.420 54.000 0.258 0.000 0.873 86 D CB 0.167 41.139 40.800 0.287 0.000 0.925 86 D HN -0.002 nan 8.370 nan 0.000 0.524 87 S N 0.755 116.566 115.700 0.185 0.000 2.555 87 S HA 0.395 4.865 4.470 -0.000 0.000 0.293 87 S C 0.299 174.990 174.600 0.153 0.000 1.248 87 S CA -0.054 58.248 58.200 0.170 0.000 1.096 87 S CB 0.455 63.736 63.200 0.134 0.000 0.881 87 S HN 0.355 nan 8.310 nan 0.000 0.498 88 A N 3.512 126.445 122.820 0.187 0.000 2.490 88 A HA 0.613 4.933 4.320 -0.000 0.000 0.292 88 A C -0.624 176.991 177.584 0.051 0.000 1.047 88 A CA -0.969 51.095 52.037 0.045 0.000 0.632 88 A CB 0.546 19.459 19.000 -0.146 0.000 1.323 88 A HN 0.469 nan 8.150 nan 0.000 0.448 89 T N 1.539 116.036 114.554 -0.095 0.000 2.743 89 T HA 0.557 4.907 4.350 -0.000 0.000 0.293 89 T C -1.197 173.303 174.700 -0.333 0.000 0.945 89 T CA 0.591 62.596 62.100 -0.158 0.000 1.030 89 T CB -0.202 68.517 68.868 -0.248 0.000 0.912 89 T HN 0.323 nan 8.240 nan 0.000 0.483 90 Y N 2.408 122.601 120.300 -0.178 0.000 2.330 90 Y HA 0.471 5.021 4.550 -0.000 0.000 0.336 90 Y C -0.294 175.619 175.900 0.022 0.000 1.036 90 Y CA -1.021 57.081 58.100 0.003 0.000 1.125 90 Y CB 0.796 39.291 38.460 0.058 0.000 1.194 90 Y HN 0.558 nan 8.280 nan 0.000 0.469 91 Y N 1.346 121.933 120.300 0.479 0.000 2.409 91 Y HA 0.467 5.017 4.550 -0.000 0.000 0.339 91 Y C -0.164 175.871 175.900 0.224 0.000 1.033 91 Y CA -1.219 57.105 58.100 0.373 0.000 1.094 91 Y CB 1.571 40.271 38.460 0.400 0.000 1.210 91 Y HN 0.610 nan 8.280 nan 0.000 0.456 92 c N 5.555 124.214 118.600 0.099 0.000 2.295 92 c HA 0.894 5.464 4.570 -0.000 0.000 0.331 92 c C -0.426 173.477 174.090 -0.311 0.000 1.280 92 c CA -0.452 55.605 56.329 -0.453 0.000 1.746 92 c CB -1.255 40.941 42.510 -0.523 0.000 2.328 92 c HN 0.718 nan 8.230 nan 0.000 0.521 93 V N 4.520 124.177 119.914 -0.428 0.000 2.962 93 V HA 0.666 4.786 4.120 -0.000 0.000 0.313 93 V C -0.542 175.360 176.094 -0.319 0.000 1.099 93 V CA -0.983 61.023 62.300 -0.490 0.000 0.971 93 V CB 1.595 32.880 31.823 -0.897 0.000 1.028 93 V HN 0.999 nan 8.190 nan 0.000 0.430 94 R N 1.798 122.123 120.500 -0.290 0.000 2.265 94 R HA 0.335 4.675 4.340 -0.000 0.000 0.314 94 R C -0.650 175.544 176.300 -0.176 0.000 1.053 94 R CA -0.302 55.679 56.100 -0.197 0.000 0.931 94 R CB 0.811 30.936 30.300 -0.290 0.000 1.024 94 R HN 0.942 nan 8.270 nan 0.000 0.457 95 D N 3.899 124.234 120.400 -0.109 0.000 2.557 95 D HA -0.001 4.639 4.640 -0.000 0.000 0.236 95 D C -0.727 175.488 176.300 -0.141 0.000 1.154 95 D CA -0.223 53.714 54.000 -0.106 0.000 0.985 95 D CB 0.165 40.934 40.800 -0.052 0.000 1.010 95 D HN 0.468 nan 8.370 nan 0.000 0.516 96 N N 1.187 119.804 118.700 -0.138 0.000 2.417 96 N HA -0.038 4.702 4.740 -0.000 0.000 0.272 96 N C 1.025 176.421 175.510 -0.191 0.000 1.304 96 N CA 0.335 53.301 53.050 -0.139 0.000 0.906 96 N CB 1.057 39.479 38.487 -0.109 0.000 1.135 96 N HN 0.431 nan 8.380 nan 0.000 0.483 97 G N 1.822 110.478 108.800 -0.239 0.000 2.762 97 G HA2 -0.044 3.915 3.960 -0.000 0.000 0.209 97 G HA3 -0.044 3.915 3.960 -0.000 0.000 0.209 97 G C 0.262 175.036 174.900 -0.211 0.000 1.134 97 G CA -0.172 44.738 45.100 -0.316 0.000 0.781 97 G HN 0.552 nan 8.290 nan 0.000 0.528 98 S N 1.784 117.396 115.700 -0.147 0.000 2.571 98 S HA 0.053 4.523 4.470 -0.000 0.000 0.298 98 S C 0.907 175.451 174.600 -0.094 0.000 1.280 98 S CA 0.601 58.740 58.200 -0.102 0.000 1.052 98 S CB 0.598 63.756 63.200 -0.070 0.000 0.799 98 S HN 0.548 nan 8.310 nan 0.000 0.501 99 D N -0.603 119.750 120.400 -0.078 0.000 3.896 99 D HA -0.271 4.369 4.640 -0.000 0.000 0.222 99 D C 0.147 176.401 176.300 -0.078 0.000 1.591 99 D CA 2.003 55.963 54.000 -0.067 0.000 2.232 99 D CB -0.868 39.899 40.800 -0.054 0.000 1.292 99 D HN 0.673 nan 8.370 nan 0.000 0.461 100 V N -2.202 117.711 119.914 -0.002 0.000 2.302 100 V HA -0.001 4.119 4.120 -0.000 0.000 0.338 100 V C -1.555 174.557 176.094 0.031 0.000 1.542 100 V CA -0.843 61.473 62.300 0.027 0.000 1.121 100 V CB -0.498 31.225 31.823 -0.167 0.000 1.559 100 V HN 0.282 nan 8.190 nan 0.000 0.377 101 W N 2.051 123.305 121.300 -0.076 0.000 2.864 101 W HA 0.803 5.463 4.660 -0.000 0.000 0.343 101 W C 0.613 177.140 176.519 0.014 0.000 1.109 101 W CA 0.102 57.423 57.345 -0.041 0.000 1.192 101 W CB 1.941 31.344 29.460 -0.095 0.000 1.426 101 W HN 0.967 nan 8.180 nan 0.000 0.529 102 G N 0.176 109.161 108.800 0.309 0.000 2.557 102 G HA2 0.482 4.442 3.960 -0.000 0.000 0.292 102 G HA3 0.482 4.442 3.960 -0.000 0.000 0.292 102 G C 0.524 175.645 174.900 0.368 0.000 1.237 102 G CA -0.124 45.131 45.100 0.258 0.000 0.978 102 G HN 0.689 nan 8.290 nan 0.000 0.498 103 A N -1.431 121.553 122.820 0.274 0.000 2.067 103 A HA 0.531 4.851 4.320 -0.000 0.000 0.217 103 A C 1.465 179.248 177.584 0.332 0.000 1.156 103 A CA 1.528 53.730 52.037 0.276 0.000 0.683 103 A CB -0.833 18.260 19.000 0.155 0.000 0.808 103 A HN 2.544 nan 8.150 nan 0.000 0.455 104 G N -2.506 106.443 108.800 0.250 0.000 2.675 104 G HA2 0.208 4.168 3.960 -0.000 0.000 0.686 104 G HA3 0.208 4.168 3.960 -0.000 0.000 0.686 104 G C -0.382 174.519 174.900 0.002 0.000 1.215 104 G CA -0.176 44.901 45.100 -0.037 0.000 0.777 104 G HN 0.913 nan 8.290 nan 0.000 0.638 105 T N 0.598 115.162 114.554 0.017 0.000 2.848 105 T HA 0.708 5.058 4.350 -0.000 0.000 0.285 105 T C 0.281 175.014 174.700 0.055 0.000 0.995 105 T CA 0.307 62.436 62.100 0.049 0.000 0.970 105 T CB 1.196 70.114 68.868 0.083 0.000 0.976 105 T HN 0.894 nan 8.240 nan 0.000 0.441 106 T N 4.011 118.582 114.554 0.028 0.000 2.771 106 T HA 0.505 4.855 4.350 -0.000 0.000 0.291 106 T C -0.320 174.410 174.700 0.049 0.000 0.954 106 T CA -0.391 61.738 62.100 0.048 0.000 1.045 106 T CB 0.891 69.764 68.868 0.008 0.000 0.917 106 T HN 0.430 nan 8.240 nan 0.000 0.484 107 V N 4.185 124.169 119.914 0.116 0.000 2.384 107 V HA 0.399 4.519 4.120 -0.000 0.000 0.287 107 V C 0.294 176.439 176.094 0.085 0.000 1.020 107 V CA -0.620 61.715 62.300 0.058 0.000 0.850 107 V CB 1.795 33.619 31.823 0.002 0.000 0.987 107 V HN 0.931 nan 8.190 nan 0.000 0.436 108 T N 4.780 119.360 114.554 0.043 0.000 2.772 108 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 108 T C -0.254 174.500 174.700 0.091 0.000 0.994 108 T CA -0.257 61.883 62.100 0.066 0.000 0.951 108 T CB 1.297 70.169 68.868 0.008 0.000 0.933 108 T HN 0.319 nan 8.240 nan 0.000 0.447 109 V N 3.840 123.823 119.914 0.115 0.000 2.288 109 V HA 0.617 4.737 4.120 -0.000 0.000 0.266 109 V C 0.205 176.379 176.094 0.134 0.000 1.048 109 V CA -0.242 62.121 62.300 0.106 0.000 0.842 109 V CB 0.594 32.473 31.823 0.092 0.000 1.064 109 V HN 0.877 nan 8.190 nan 0.000 0.472 110 S N 2.658 118.454 115.700 0.159 0.000 2.638 110 S HA 0.494 4.964 4.470 -0.000 0.000 0.274 110 S C 0.731 175.394 174.600 0.106 0.000 1.157 110 S CA -0.234 58.063 58.200 0.161 0.000 0.826 110 S CB 2.439 65.828 63.200 0.316 0.000 1.139 110 S HN 0.467 nan 8.310 nan 0.000 0.474 111 S N 0.992 116.711 115.700 0.031 0.000 2.535 111 S HA 0.390 4.860 4.470 -0.000 0.000 0.214 111 S C 0.746 175.315 174.600 -0.053 0.000 0.980 111 S CA 0.191 58.389 58.200 -0.003 0.000 0.907 111 S CB 0.034 63.220 63.200 -0.024 0.000 0.790 111 S HN 0.910 nan 8.310 nan 0.000 0.510 112 A N 2.307 125.035 122.820 -0.153 0.000 2.466 112 A HA 0.322 4.642 4.320 -0.000 0.000 0.238 112 A C 0.350 177.862 177.584 -0.120 0.000 1.074 112 A CA 0.172 51.985 52.037 -0.373 0.000 0.774 112 A CB 0.263 18.538 19.000 -1.208 0.000 1.015 112 A HN 0.075 nan 8.150 nan 0.000 0.498 113 K N 1.127 121.473 120.400 -0.090 0.000 2.156 113 K HA 0.256 4.576 4.320 -0.000 0.000 0.271 113 K C 0.218 176.951 176.600 0.222 0.000 0.995 113 K CA -0.177 56.154 56.287 0.073 0.000 0.890 113 K CB 1.409 33.927 32.500 0.030 0.000 1.073 113 K HN 0.766 nan 8.250 nan 0.000 0.454 114 T N 2.264 116.980 114.554 0.269 0.000 2.758 114 T HA 0.046 4.396 4.350 -0.000 0.000 0.281 114 T C -0.417 174.440 174.700 0.263 0.000 0.963 114 T CA 0.490 62.778 62.100 0.313 0.000 1.201 114 T CB -0.388 68.592 68.868 0.186 0.000 0.906 114 T HN 0.408 nan 8.240 nan 0.000 0.528 115 T N 9.209 123.965 114.554 0.337 0.000 2.841 115 T HA 0.559 4.909 4.350 -0.000 0.000 0.283 115 T C -2.654 172.214 174.700 0.280 0.000 1.000 115 T CA -1.203 61.045 62.100 0.247 0.000 0.977 115 T CB 1.989 70.967 68.868 0.183 0.000 0.979 115 T HN 0.487 nan 8.240 nan 0.000 0.446 116 P HA 0.292 nan 4.420 nan 0.000 0.279 116 P C -2.727 174.614 177.300 0.068 0.000 1.239 116 P CA -1.736 61.462 63.100 0.163 0.000 0.789 116 P CB 0.190 31.962 31.700 0.121 0.000 0.933 117 P HA 0.112 nan 4.420 nan 0.000 0.274 117 P C -0.470 176.764 177.300 -0.111 0.000 1.231 117 P CA -0.195 62.874 63.100 -0.051 0.000 0.790 117 P CB 0.559 32.107 31.700 -0.253 0.000 0.951 118 S N 1.145 116.743 115.700 -0.171 0.000 2.457 118 S HA 0.217 4.687 4.470 -0.000 0.000 0.216 118 S C 0.149 174.274 174.600 -0.792 0.000 1.392 118 S CA -0.599 57.362 58.200 -0.398 0.000 1.102 118 S CB -0.270 62.746 63.200 -0.306 0.000 1.114 118 S HN 0.194 nan 8.310 nan 0.000 0.484 119 V N 4.345 123.953 119.914 -0.511 0.000 2.540 119 V HA 0.089 4.209 4.120 -0.000 0.000 0.297 119 V C -0.578 175.237 176.094 -0.466 0.000 1.024 119 V CA 0.368 62.422 62.300 -0.411 0.000 1.105 119 V CB -0.674 31.009 31.823 -0.234 0.000 0.938 119 V HN 0.588 nan 8.190 nan 0.000 0.482 120 Y N 5.997 126.308 120.300 0.018 0.000 2.485 120 Y HA 0.566 5.116 4.550 -0.000 0.000 0.345 120 Y C -2.198 173.731 175.900 0.048 0.000 0.998 120 Y CA -3.163 54.957 58.100 0.034 0.000 1.059 120 Y CB 2.107 40.592 38.460 0.042 0.000 1.234 120 Y HN 0.410 nan 8.280 nan 0.000 0.461 121 P HA 0.377 nan 4.420 nan 0.000 0.290 121 P C -1.180 176.221 177.300 0.169 0.000 1.276 121 P CA -0.263 62.946 63.100 0.182 0.000 0.808 121 P CB 1.623 33.423 31.700 0.168 0.000 0.966 122 L N 2.843 124.162 121.223 0.160 0.000 2.325 122 L HA 0.767 5.107 4.340 -0.000 0.000 0.281 122 L C 0.205 177.118 176.870 0.071 0.000 1.004 122 L CA -0.592 54.317 54.840 0.115 0.000 0.823 122 L CB 1.754 43.881 42.059 0.113 0.000 1.236 122 L HN 0.433 nan 8.230 nan 0.000 0.415 123 A N 4.185 127.047 122.820 0.069 0.000 2.498 123 A HA 0.928 5.248 4.320 -0.000 0.000 0.298 123 A C -2.295 175.328 177.584 0.066 0.000 1.075 123 A CA -1.031 51.035 52.037 0.049 0.000 0.714 123 A CB 0.928 20.030 19.000 0.171 0.000 1.299 123 A HN 0.594 nan 8.150 nan 0.000 0.407 132 S N -0.790 114.920 115.700 0.017 0.000 2.474 132 S HA 0.118 4.588 4.470 -0.000 0.000 0.235 132 S C 0.862 175.472 174.600 0.016 0.000 0.997 132 S CA 0.570 58.780 58.200 0.016 0.000 0.949 132 S CB 0.395 63.601 63.200 0.010 0.000 0.766 132 S HN 0.351 nan 8.310 nan 0.000 0.517 133 M N 0.755 120.361 119.600 0.011 0.000 2.572 133 M HA 0.600 5.080 4.480 -0.000 0.000 0.299 133 M C -1.475 174.822 176.300 -0.005 0.000 1.205 133 M CA -0.704 54.596 55.300 -0.001 0.000 0.876 133 M CB 2.652 35.241 32.600 -0.018 0.000 1.728 133 M HN 0.002 nan 8.290 nan 0.000 0.458 134 V N 1.115 121.013 119.914 -0.026 0.000 2.680 134 V HA 0.662 4.782 4.120 -0.000 0.000 0.309 134 V C -0.892 175.111 176.094 -0.153 0.000 1.052 134 V CA -0.079 62.187 62.300 -0.057 0.000 0.908 134 V CB 2.388 34.206 31.823 -0.008 0.000 1.001 134 V HN 0.916 nan 8.190 nan 0.000 0.431 135 T N 8.031 122.492 114.554 -0.156 0.000 2.771 135 T HA 0.634 4.984 4.350 -0.000 0.000 0.281 135 T C -0.452 174.091 174.700 -0.261 0.000 0.982 135 T CA -0.165 61.820 62.100 -0.191 0.000 0.978 135 T CB 0.822 69.634 68.868 -0.093 0.000 0.930 135 T HN 0.543 nan 8.240 nan 0.000 0.447 136 L N 1.996 122.997 121.223 -0.370 0.000 2.319 136 L HA 0.910 5.250 4.340 -0.000 0.000 0.267 136 L C 0.716 177.459 176.870 -0.212 0.000 1.011 136 L CA -0.941 53.674 54.840 -0.375 0.000 0.818 136 L CB 1.979 43.677 42.059 -0.601 0.000 1.316 136 L HN 0.760 nan 8.230 nan 0.000 0.432 137 G N -0.672 108.131 108.800 0.005 0.000 2.818 137 G HA2 0.601 4.561 3.960 -0.000 0.000 0.286 137 G HA3 0.601 4.561 3.960 -0.000 0.000 0.286 137 G C -2.072 173.070 174.900 0.403 0.000 1.364 137 G CA -0.427 44.801 45.100 0.213 0.000 0.938 137 G HN 0.632 nan 8.290 nan 0.000 0.490 138 c N 0.276 119.105 118.600 0.381 0.000 2.716 138 c HA 0.603 5.173 4.570 -0.000 0.000 0.366 138 c C -1.214 172.980 174.090 0.174 0.000 1.073 138 c CA -0.749 55.721 56.329 0.235 0.000 1.260 138 c CB 0.231 42.782 42.510 0.068 0.000 1.755 138 c HN 0.803 nan 8.230 nan 0.000 0.475 139 L N 7.201 128.518 121.223 0.157 0.000 2.265 139 L HA 0.697 5.037 4.340 -0.000 0.000 0.289 139 L C -0.559 176.361 176.870 0.083 0.000 1.033 139 L CA 0.164 55.100 54.840 0.161 0.000 0.814 139 L CB 1.373 43.570 42.059 0.229 0.000 1.203 139 L HN 0.514 nan 8.230 nan 0.000 0.423 140 V N 5.935 125.892 119.914 0.072 0.000 2.288 140 V HA 0.410 4.530 4.120 -0.000 0.000 0.266 140 V C 0.177 176.364 176.094 0.155 0.000 1.048 140 V CA -0.601 61.706 62.300 0.012 0.000 0.842 140 V CB 0.547 32.336 31.823 -0.056 0.000 1.064 140 V HN 0.741 nan 8.190 nan 0.000 0.472 141 K N 2.984 123.446 120.400 0.104 0.000 2.208 141 K HA 0.650 4.970 4.320 -0.000 0.000 0.247 141 K C 0.779 177.478 176.600 0.166 0.000 0.953 141 K CA 0.041 56.431 56.287 0.171 0.000 0.837 141 K CB 1.662 34.281 32.500 0.198 0.000 1.131 141 K HN 0.852 nan 8.250 nan 0.000 0.431 142 G N 3.097 111.975 108.800 0.129 0.000 2.359 142 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.298 142 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.298 142 G C -0.825 174.152 174.900 0.129 0.000 1.030 142 G CA 1.097 46.246 45.100 0.081 0.000 1.149 142 G HN 0.611 nan 8.290 nan 0.000 0.512 143 Y N -2.025 118.312 120.300 0.061 0.000 2.598 143 Y HA 0.893 5.443 4.550 -0.000 0.000 0.340 143 Y C -0.607 175.451 175.900 0.263 0.000 1.038 143 Y CA -3.237 54.876 58.100 0.021 0.000 1.100 143 Y CB 1.556 39.838 38.460 -0.297 0.000 1.281 143 Y HN 0.471 nan 8.280 nan 0.000 0.488 144 F N 2.877 122.972 119.950 0.243 0.000 2.654 144 F HA 0.612 5.139 4.527 -0.000 0.000 0.314 144 F C -3.036 173.017 175.800 0.422 0.000 1.116 144 F CA -1.828 56.347 58.000 0.291 0.000 1.017 144 F CB 2.358 41.433 39.000 0.124 0.000 1.285 144 F HN 0.474 nan 8.300 nan 0.000 0.448 145 P HA 0.279 nan 4.420 nan 0.000 0.325 145 P C -0.999 176.255 177.300 -0.077 0.000 1.298 145 P CA -0.263 62.334 63.100 -0.838 0.000 0.771 145 P CB 1.338 32.466 31.700 -0.953 0.000 1.389 146 E N 0.126 120.167 120.200 -0.264 0.000 2.374 146 E HA 0.284 4.634 4.350 -0.000 0.000 0.260 146 E C -1.751 174.818 176.600 -0.051 0.000 1.101 146 E CA -0.952 55.354 56.400 -0.157 0.000 0.907 146 E CB -0.038 29.422 29.700 -0.399 0.000 1.014 146 E HN 0.437 nan 8.360 nan 0.000 0.427 147 P HA 0.378 nan 4.420 nan 0.000 0.295 147 P C -1.074 176.249 177.300 0.040 0.000 1.303 147 P CA -0.627 62.475 63.100 0.003 0.000 0.907 147 P CB 1.531 33.211 31.700 -0.035 0.000 1.322 148 V N -3.373 116.500 119.914 -0.069 0.000 2.823 148 V HA 0.837 4.957 4.120 -0.000 0.000 0.312 148 V C -0.296 175.728 176.094 -0.117 0.000 1.072 148 V CA -0.746 61.459 62.300 -0.158 0.000 0.937 148 V CB 1.209 32.741 31.823 -0.485 0.000 1.013 148 V HN 0.766 nan 8.190 nan 0.000 0.430 149 T N 0.424 114.913 114.554 -0.107 0.000 2.792 149 T HA 0.788 5.138 4.350 -0.000 0.000 0.280 149 T C -0.612 174.015 174.700 -0.121 0.000 0.990 149 T CA -0.620 61.427 62.100 -0.088 0.000 0.960 149 T CB 1.236 70.066 68.868 -0.064 0.000 0.939 149 T HN 0.861 nan 8.240 nan 0.000 0.439 150 V N 4.143 123.986 119.914 -0.118 0.000 2.555 150 V HA 0.821 4.941 4.120 -0.000 0.000 0.302 150 V C 0.535 176.527 176.094 -0.170 0.000 1.038 150 V CA -0.589 61.603 62.300 -0.179 0.000 0.887 150 V CB 1.681 33.404 31.823 -0.166 0.000 0.991 150 V HN 1.284 nan 8.190 nan 0.000 0.434 151 T N 0.004 114.393 114.554 -0.275 0.000 2.838 151 T HA 0.718 5.068 4.350 -0.000 0.000 0.292 151 T C -1.651 172.810 174.700 -0.398 0.000 1.113 151 T CA -0.778 61.212 62.100 -0.184 0.000 1.008 151 T CB 1.874 70.693 68.868 -0.082 0.000 1.259 151 T HN 0.448 nan 8.240 nan 0.000 0.520 152 W N 0.658 121.941 121.300 -0.029 0.000 2.619 152 W HA 0.593 5.253 4.660 -0.000 0.000 0.327 152 W C 0.135 176.646 176.519 -0.013 0.000 1.027 152 W CA -0.410 56.921 57.345 -0.023 0.000 1.233 152 W CB 0.698 30.137 29.460 -0.035 0.000 1.370 152 W HN 1.011 nan 8.180 nan 0.000 0.453 153 N N 2.810 121.613 118.700 0.171 0.000 2.727 153 N HA -0.246 4.494 4.740 -0.000 0.000 0.251 153 N C 0.147 175.696 175.510 0.065 0.000 1.040 153 N CA 0.718 53.837 53.050 0.115 0.000 0.712 153 N CB -0.905 37.663 38.487 0.136 0.000 0.912 153 N HN 0.535 nan 8.380 nan 0.000 0.545 154 S N -2.180 113.535 115.700 0.024 0.000 3.473 154 S HA -0.221 4.249 4.470 -0.000 0.000 0.339 154 S C 1.434 176.044 174.600 0.016 0.000 1.148 154 S CA 1.755 59.958 58.200 0.005 0.000 0.969 154 S CB -1.524 61.680 63.200 0.007 0.000 0.936 154 S HN 1.308 nan 8.310 nan 0.000 0.530 155 G N -0.525 108.297 108.800 0.036 0.000 2.213 155 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.236 155 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.236 155 G C 0.941 175.870 174.900 0.050 0.000 0.991 155 G CA 0.994 46.118 45.100 0.040 0.000 0.629 155 G HN 1.056 nan 8.290 nan 0.000 0.517 156 S N -0.525 115.209 115.700 0.057 0.000 2.359 156 S HA 0.118 4.588 4.470 -0.000 0.000 0.224 156 S C 1.319 175.951 174.600 0.053 0.000 1.035 156 S CA 1.103 59.333 58.200 0.051 0.000 1.018 156 S CB -0.208 63.025 63.200 0.055 0.000 0.876 156 S HN 0.514 nan 8.310 nan 0.000 0.448 157 L N 2.242 123.517 121.223 0.086 0.000 2.295 157 L HA 0.238 4.578 4.340 -0.000 0.000 0.288 157 L C 1.002 177.907 176.870 0.058 0.000 1.079 157 L CA -0.190 54.687 54.840 0.061 0.000 0.830 157 L CB 1.311 43.418 42.059 0.081 0.000 1.200 157 L HN 0.423 nan 8.230 nan 0.000 0.438 158 S N -0.695 115.009 115.700 0.007 0.000 2.575 158 S HA 0.152 4.621 4.470 -0.000 0.000 0.230 158 S C 0.756 175.322 174.600 -0.057 0.000 1.062 158 S CA -0.389 57.808 58.200 -0.004 0.000 0.913 158 S CB 0.489 63.688 63.200 -0.002 0.000 0.837 158 S HN 0.429 nan 8.310 nan 0.000 0.487 159 S N 1.068 116.723 115.700 -0.075 0.000 2.610 159 S HA 0.584 5.054 4.470 -0.000 0.000 0.273 159 S C 1.047 175.544 174.600 -0.172 0.000 1.274 159 S CA 0.123 58.258 58.200 -0.108 0.000 1.023 159 S CB 0.813 63.966 63.200 -0.078 0.000 0.962 159 S HN 1.205 nan 8.310 nan 0.000 0.523 160 G N 0.777 109.446 108.800 -0.217 0.000 2.179 160 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.257 160 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.257 160 G C -0.097 174.542 174.900 -0.434 0.000 1.010 160 G CA 0.134 45.059 45.100 -0.292 0.000 0.736 160 G HN 0.641 nan 8.290 nan 0.000 0.513 161 V N 1.479 121.121 119.914 -0.454 0.000 2.483 161 V HA 0.651 4.771 4.120 -0.000 0.000 0.295 161 V C -0.128 175.639 176.094 -0.544 0.000 1.035 161 V CA -0.929 61.123 62.300 -0.414 0.000 0.896 161 V CB 1.786 33.509 31.823 -0.166 0.000 0.986 161 V HN 0.367 nan 8.190 nan 0.000 0.447 162 H N 1.944 120.922 119.070 -0.153 0.000 2.906 162 H HA 0.396 4.952 4.556 -0.000 0.000 0.324 162 H C -0.648 174.445 175.328 -0.391 0.000 0.973 162 H CA -0.425 55.418 56.048 -0.341 0.000 1.321 162 H CB 1.948 31.431 29.762 -0.466 0.000 1.535 162 H HN 0.527 nan 8.280 nan 0.000 0.518 163 T N 5.145 119.572 114.554 -0.212 0.000 2.788 163 T HA 0.292 4.642 4.350 -0.000 0.000 0.296 163 T C 0.285 174.872 174.700 -0.189 0.000 1.009 163 T CA -0.515 61.530 62.100 -0.092 0.000 0.949 163 T CB -0.102 68.778 68.868 0.020 0.000 0.946 163 T HN 0.164 nan 8.240 nan 0.000 0.453 164 F N 3.798 123.816 119.950 0.114 0.000 2.418 164 F HA 0.357 4.884 4.527 -0.000 0.000 0.341 164 F C -1.655 174.193 175.800 0.080 0.000 1.120 164 F CA -2.379 55.673 58.000 0.087 0.000 1.232 164 F CB -0.122 38.926 39.000 0.080 0.000 1.175 164 F HN 0.322 nan 8.300 nan 0.000 0.569 165 P HA 0.126 nan 4.420 nan 0.000 0.266 165 P C -0.823 176.588 177.300 0.185 0.000 1.195 165 P CA -0.164 63.032 63.100 0.160 0.000 0.768 165 P CB 0.498 32.277 31.700 0.133 0.000 0.838 166 A N 3.013 125.926 122.820 0.154 0.000 2.407 166 A HA 0.367 4.687 4.320 -0.000 0.000 0.248 166 A C -0.190 177.542 177.584 0.247 0.000 1.082 166 A CA -0.082 52.077 52.037 0.204 0.000 0.785 166 A CB 0.127 19.216 19.000 0.148 0.000 1.020 166 A HN 0.385 nan 8.150 nan 0.000 0.489 167 V N 2.686 122.754 119.914 0.257 0.000 2.495 167 V HA 0.328 4.448 4.120 -0.000 0.000 0.298 167 V C -0.370 175.814 176.094 0.150 0.000 1.031 167 V CA -0.593 61.824 62.300 0.195 0.000 0.871 167 V CB 1.449 33.334 31.823 0.103 0.000 0.988 167 V HN 0.805 nan 8.190 nan 0.000 0.432 168 L N 4.550 125.793 121.223 0.034 0.000 2.281 168 L HA 0.573 4.913 4.340 -0.000 0.000 0.285 168 L C -0.225 176.542 176.870 -0.172 0.000 1.074 168 L CA 0.309 54.975 54.840 -0.290 0.000 0.817 168 L CB 1.052 42.899 42.059 -0.353 0.000 1.168 168 L HN 0.805 nan 8.230 nan 0.000 0.434 169 Q N 3.456 123.141 119.800 -0.191 0.000 2.490 169 Q HA 0.449 4.789 4.340 -0.000 0.000 0.255 169 Q C -0.452 175.466 176.000 -0.137 0.000 0.997 169 Q CA -0.078 55.654 55.803 -0.119 0.000 0.709 169 Q CB 1.001 29.699 28.738 -0.068 0.000 1.255 169 Q HN 0.676 nan 8.270 nan 0.000 0.486 170 S N 4.614 120.232 115.700 -0.136 0.000 3.766 170 S HA -0.140 4.330 4.470 -0.000 0.000 0.416 170 S C -0.394 174.088 174.600 -0.197 0.000 0.902 170 S CA 0.888 59.006 58.200 -0.138 0.000 1.283 170 S CB -1.272 61.870 63.200 -0.097 0.000 0.891 170 S HN 0.921 nan 8.310 nan 0.000 0.556 171 D N -1.316 118.919 120.400 -0.274 0.000 3.077 171 D HA -0.209 4.431 4.640 -0.000 0.000 0.217 171 D C -0.130 175.916 176.300 -0.423 0.000 1.162 171 D CA 1.590 55.328 54.000 -0.437 0.000 0.943 171 D CB -0.937 39.607 40.800 -0.428 0.000 1.122 171 D HN 0.654 nan 8.370 nan 0.000 0.413 172 L N 0.138 121.180 121.223 -0.302 0.000 2.436 172 L HA 0.393 4.733 4.340 -0.000 0.000 0.268 172 L C -0.288 176.395 176.870 -0.311 0.000 0.974 172 L CA -0.962 53.752 54.840 -0.211 0.000 0.826 172 L CB 1.530 43.521 42.059 -0.112 0.000 1.291 172 L HN -0.225 nan 8.230 nan 0.000 0.406 173 Y N 0.954 121.062 120.300 -0.319 0.000 2.301 173 Y HA 0.505 5.055 4.550 -0.000 0.000 0.325 173 Y C 0.475 176.123 175.900 -0.421 0.000 1.203 173 Y CA -0.140 57.660 58.100 -0.499 0.000 1.255 173 Y CB 1.932 39.800 38.460 -0.988 0.000 1.232 173 Y HN 0.381 nan 8.280 nan 0.000 0.501 174 T N 4.821 119.417 114.554 0.070 0.000 2.971 174 T HA 0.638 4.988 4.350 -0.000 0.000 0.304 174 T C -1.457 173.382 174.700 0.233 0.000 1.038 174 T CA -0.683 61.521 62.100 0.173 0.000 1.007 174 T CB 1.023 69.957 68.868 0.109 0.000 1.055 174 T HN 0.474 nan 8.240 nan 0.000 0.451 175 L N 0.418 121.808 121.223 0.279 0.000 2.491 175 L HA 1.052 5.392 4.340 -0.000 0.000 0.254 175 L C -0.532 176.469 176.870 0.218 0.000 1.048 175 L CA -0.925 54.063 54.840 0.247 0.000 0.855 175 L CB 1.592 43.812 42.059 0.267 0.000 1.466 175 L HN 0.667 nan 8.230 nan 0.000 0.409 176 S N -0.760 115.101 115.700 0.267 0.000 2.651 176 S HA 0.912 5.382 4.470 -0.000 0.000 0.279 176 S C -0.816 174.040 174.600 0.428 0.000 1.148 176 S CA -0.359 58.010 58.200 0.282 0.000 0.837 176 S CB 1.395 64.722 63.200 0.212 0.000 1.138 176 S HN 1.188 nan 8.310 nan 0.000 0.478 177 S N 0.620 116.566 115.700 0.410 0.000 2.575 177 S HA 0.750 5.220 4.470 -0.000 0.000 0.278 177 S C -0.924 173.988 174.600 0.520 0.000 1.139 177 S CA -0.374 58.102 58.200 0.461 0.000 0.954 177 S CB 1.232 64.688 63.200 0.427 0.000 1.054 177 S HN 1.424 nan 8.310 nan 0.000 0.483 178 S N 2.758 118.674 115.700 0.361 0.000 2.568 178 S HA 0.873 5.343 4.470 -0.000 0.000 0.302 178 S C -0.844 173.624 174.600 -0.220 0.000 1.082 178 S CA -0.721 57.556 58.200 0.127 0.000 1.009 178 S CB 1.630 64.959 63.200 0.215 0.000 1.069 178 S HN 1.068 nan 8.310 nan 0.000 0.500 179 V N 1.626 121.198 119.914 -0.570 0.000 2.760 179 V HA 0.732 4.852 4.120 -0.000 0.000 0.309 179 V C -1.121 174.668 176.094 -0.508 0.000 1.077 179 V CA -0.135 61.702 62.300 -0.772 0.000 0.910 179 V CB 2.252 33.144 31.823 -1.551 0.000 1.008 179 V HN 1.133 nan 8.190 nan 0.000 0.424 180 T N 6.198 120.534 114.554 -0.363 0.000 2.786 180 T HA 0.703 5.052 4.350 -0.000 0.000 0.283 180 T C -0.544 174.029 174.700 -0.212 0.000 0.992 180 T CA -0.285 61.669 62.100 -0.244 0.000 0.954 180 T CB 1.267 70.048 68.868 -0.146 0.000 0.934 180 T HN 1.157 nan 8.240 nan 0.000 0.440 181 V N 1.485 121.291 119.914 -0.180 0.000 3.102 181 V HA 0.800 4.920 4.120 -0.000 0.000 0.312 181 V C -3.146 172.921 176.094 -0.044 0.000 1.135 181 V CA -3.458 58.777 62.300 -0.110 0.000 1.022 181 V CB 1.742 33.502 31.823 -0.104 0.000 1.056 181 V HN 0.447 nan 8.190 nan 0.000 0.436 182 P HA 0.152 nan 4.420 nan 0.000 0.265 182 P C 1.039 178.374 177.300 0.059 0.000 1.193 182 P CA 0.603 63.713 63.100 0.018 0.000 0.765 182 P CB 0.878 32.589 31.700 0.018 0.000 0.823 183 S N 1.331 117.071 115.700 0.065 0.000 2.440 183 S HA -0.176 4.294 4.470 -0.000 0.000 0.238 183 S C 1.668 176.333 174.600 0.109 0.000 1.010 183 S CA 1.484 59.751 58.200 0.112 0.000 0.972 183 S CB -1.203 62.048 63.200 0.086 0.000 0.774 183 S HN 0.514 nan 8.310 nan 0.000 0.501 184 S N 1.445 117.188 115.700 0.072 0.000 2.522 184 S HA -0.028 4.442 4.470 -0.000 0.000 0.227 184 S C 1.596 176.234 174.600 0.063 0.000 0.986 184 S CA 0.776 59.008 58.200 0.053 0.000 0.929 184 S CB -0.933 62.287 63.200 0.034 0.000 0.769 184 S HN 0.781 nan 8.310 nan 0.000 0.529 185 T N -3.684 110.929 114.554 0.098 0.000 3.134 185 T HA 0.370 4.720 4.350 -0.000 0.000 0.260 185 T C -0.576 174.254 174.700 0.217 0.000 1.027 185 T CA -0.726 61.442 62.100 0.115 0.000 0.913 185 T CB -0.583 68.340 68.868 0.092 0.000 1.046 185 T HN 0.558 nan 8.240 nan 0.000 0.553 186 W N 1.238 122.537 121.300 -0.002 0.000 3.707 186 W HA 0.462 5.122 4.660 -0.000 0.000 0.294 186 W C -2.902 173.620 176.519 0.005 0.000 1.248 186 W CA -1.865 55.482 57.345 0.003 0.000 1.217 186 W CB 1.466 30.924 29.460 -0.003 0.000 1.306 186 W HN -0.164 nan 8.180 nan 0.000 0.532 187 P HA -0.067 nan 4.420 nan 0.000 0.247 187 P C 1.556 178.611 177.300 -0.408 0.000 1.225 187 P CA 1.154 63.566 63.100 -1.147 0.000 0.768 187 P CB 0.402 31.470 31.700 -1.054 0.000 1.020 188 S N 0.093 115.681 115.700 -0.186 0.000 2.427 188 S HA -0.163 4.307 4.470 -0.000 0.000 0.231 188 S C 0.964 175.546 174.600 -0.029 0.000 1.045 188 S CA 1.302 59.458 58.200 -0.073 0.000 1.154 188 S CB -0.467 62.726 63.200 -0.011 0.000 1.093 188 S HN 0.092 nan 8.310 nan 0.000 0.422 189 E N 1.800 122.026 120.200 0.043 0.000 2.313 189 E HA 0.279 4.629 4.350 -0.000 0.000 0.272 189 E C 0.062 176.747 176.600 0.143 0.000 1.038 189 E CA -0.148 56.300 56.400 0.080 0.000 0.863 189 E CB 1.019 30.777 29.700 0.097 0.000 1.060 189 E HN 0.646 nan 8.360 nan 0.000 0.402 190 T N -1.685 112.946 114.554 0.129 0.000 2.919 190 T HA 0.347 4.697 4.350 -0.000 0.000 0.302 190 T C 0.228 175.079 174.700 0.251 0.000 1.031 190 T CA -0.730 61.480 62.100 0.183 0.000 1.127 190 T CB 0.529 69.471 68.868 0.124 0.000 0.952 190 T HN 0.112 nan 8.240 nan 0.000 0.540 191 V N 3.579 123.700 119.914 0.345 0.000 2.407 191 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 191 V C 0.070 176.359 176.094 0.326 0.000 1.018 191 V CA -0.687 61.802 62.300 0.315 0.000 0.842 191 V CB 1.714 33.671 31.823 0.225 0.000 0.996 191 V HN 1.173 nan 8.190 nan 0.000 0.426 192 T N 3.444 118.170 114.554 0.287 0.000 2.841 192 T HA 0.305 4.655 4.350 -0.000 0.000 0.283 192 T C -0.483 174.229 174.700 0.020 0.000 1.000 192 T CA -0.336 61.863 62.100 0.165 0.000 0.977 192 T CB 1.537 70.454 68.868 0.083 0.000 0.979 192 T HN 0.750 nan 8.240 nan 0.000 0.446 193 c N 5.192 123.655 118.600 -0.228 0.000 2.325 193 c HA 0.499 5.069 4.570 -0.000 0.000 0.347 193 c C -0.325 173.499 174.090 -0.442 0.000 1.263 193 c CA -0.850 55.036 56.329 -0.739 0.000 1.806 193 c CB -1.245 40.817 42.510 -0.747 0.000 2.405 193 c HN 0.770 nan 8.230 nan 0.000 0.537 194 N N 5.173 123.596 118.700 -0.463 0.000 2.417 194 N HA 0.465 5.205 4.740 -0.000 0.000 0.274 194 N C -1.143 174.202 175.510 -0.274 0.000 0.987 194 N CA -0.267 52.618 53.050 -0.275 0.000 0.912 194 N CB 1.949 40.323 38.487 -0.189 0.000 1.177 194 N HN 0.491 nan 8.380 nan 0.000 0.490 195 V N 1.026 120.810 119.914 -0.216 0.000 2.444 195 V HA 0.688 4.808 4.120 -0.000 0.000 0.294 195 V C -0.220 175.787 176.094 -0.145 0.000 1.022 195 V CA -0.882 61.296 62.300 -0.203 0.000 0.850 195 V CB 1.379 33.066 31.823 -0.227 0.000 0.992 195 V HN 0.772 nan 8.190 nan 0.000 0.426 196 A N 3.070 125.815 122.820 -0.124 0.000 2.331 196 A HA 0.761 5.081 4.320 -0.000 0.000 0.320 196 A C -0.882 176.683 177.584 -0.032 0.000 1.138 196 A CA -0.441 51.553 52.037 -0.073 0.000 0.790 196 A CB 0.721 19.681 19.000 -0.067 0.000 1.206 196 A HN 0.986 nan 8.150 nan 0.000 0.470 197 H N 3.720 122.709 119.070 -0.135 0.000 2.541 197 H HA 0.425 4.981 4.556 -0.000 0.000 0.246 197 H C -2.463 172.821 175.328 -0.073 0.000 1.341 197 H CA -2.047 53.923 56.048 -0.131 0.000 1.469 197 H CB 1.092 30.765 29.762 -0.148 0.000 1.472 197 H HN 0.341 nan 8.280 nan 0.000 0.503 198 P HA -0.248 nan 4.420 nan 0.000 0.217 198 P C 1.411 178.539 177.300 -0.287 0.000 1.151 198 P CA 2.277 65.261 63.100 -0.194 0.000 0.849 198 P CB 0.205 31.827 31.700 -0.131 0.000 0.787 199 A N -0.165 122.351 122.820 -0.506 0.000 1.927 199 A HA -0.222 4.097 4.320 -0.000 0.000 0.220 199 A C 2.062 179.468 177.584 -0.295 0.000 1.185 199 A CA 2.569 54.350 52.037 -0.427 0.000 0.639 199 A CB -1.398 17.291 19.000 -0.520 0.000 0.820 199 A HN 0.386 nan 8.150 nan 0.000 0.451 200 S N -2.356 113.133 115.700 -0.352 0.000 2.602 200 S HA 0.368 4.838 4.470 -0.000 0.000 0.240 200 S C 0.393 174.970 174.600 -0.039 0.000 0.992 200 S CA 0.637 58.798 58.200 -0.066 0.000 0.971 200 S CB -0.253 63.027 63.200 0.134 0.000 0.855 200 S HN 0.734 nan 8.310 nan 0.000 0.481 201 S N 1.220 116.868 115.700 -0.086 0.000 3.559 201 S HA -0.132 4.338 4.470 -0.000 0.000 0.369 201 S C 0.114 174.703 174.600 -0.019 0.000 0.987 201 S CA 1.028 59.199 58.200 -0.049 0.000 1.187 201 S CB -2.062 61.118 63.200 -0.032 0.000 0.914 201 S HN 0.803 nan 8.310 nan 0.000 0.480 202 T N 1.438 115.991 114.554 -0.003 0.000 2.855 202 T HA 0.657 5.007 4.350 -0.000 0.000 0.281 202 T C -0.164 174.533 174.700 -0.005 0.000 1.007 202 T CA -0.723 61.388 62.100 0.018 0.000 1.009 202 T CB 1.724 70.633 68.868 0.070 0.000 0.983 202 T HN 0.221 nan 8.240 nan 0.000 0.455 203 K N 2.266 122.653 120.400 -0.022 0.000 2.652 203 K HA 0.581 4.901 4.320 -0.000 0.000 0.249 203 K C -1.959 174.611 176.600 -0.050 0.000 0.986 203 K CA -0.507 55.755 56.287 -0.041 0.000 0.867 203 K CB 0.971 33.449 32.500 -0.037 0.000 1.201 203 K HN 0.392 nan 8.250 nan 0.000 0.450 204 V N 3.787 123.657 119.914 -0.074 0.000 2.540 204 V HA 0.511 4.631 4.120 -0.000 0.000 0.302 204 V C -0.944 175.093 176.094 -0.096 0.000 1.035 204 V CA -0.821 61.432 62.300 -0.079 0.000 0.873 204 V CB 2.035 33.800 31.823 -0.096 0.000 0.992 204 V HN 0.759 nan 8.190 nan 0.000 0.428 205 D N 3.446 123.803 120.400 -0.072 0.000 2.278 205 D HA 0.520 5.160 4.640 -0.000 0.000 0.245 205 D C -0.552 175.717 176.300 -0.052 0.000 1.052 205 D CA -0.567 53.389 54.000 -0.073 0.000 0.834 205 D CB 2.472 43.247 40.800 -0.043 0.000 1.194 205 D HN 0.297 nan 8.370 nan 0.000 0.481 206 K N 1.673 122.035 120.400 -0.064 0.000 2.579 206 K HA 0.185 4.505 4.320 -0.000 0.000 0.250 206 K C -0.621 176.000 176.600 0.035 0.000 0.952 206 K CA -0.667 55.612 56.287 -0.013 0.000 0.857 206 K CB 1.287 33.772 32.500 -0.025 0.000 1.123 206 K HN 0.132 nan 8.250 nan 0.000 0.433 207 K N 4.728 125.174 120.400 0.077 0.000 2.350 207 K HA 0.207 4.527 4.320 -0.000 0.000 0.279 207 K C -0.295 176.420 176.600 0.192 0.000 1.027 207 K CA -0.471 55.897 56.287 0.135 0.000 0.969 207 K CB 0.520 33.091 32.500 0.118 0.000 0.954 207 K HN 0.489 nan 8.250 nan 0.000 0.474 208 I N 5.561 126.301 120.570 0.283 0.000 2.322 208 I HA 0.107 4.277 4.170 -0.000 0.000 0.292 208 I C 0.004 176.409 176.117 0.480 0.000 1.060 208 I CA -0.288 61.218 61.300 0.344 0.000 1.309 208 I CB 0.538 38.715 38.000 0.295 0.000 1.415 208 I HN 0.327 nan 8.210 nan 0.000 0.492 209 V N 9.400 129.526 119.914 0.353 0.000 2.555 209 V HA 0.572 4.692 4.120 -0.000 0.000 0.302 209 V C -1.853 174.413 176.094 0.288 0.000 1.038 209 V CA -1.582 60.882 62.300 0.273 0.000 0.887 209 V CB 1.972 33.879 31.823 0.140 0.000 0.991 209 V HN 0.638 nan 8.190 nan 0.000 0.434 210 P HA 0.000 nan 4.420 nan 0.000 0.216 210 P CA 0.000 63.198 63.100 0.163 0.000 0.800 210 P CB 0.000 31.662 31.700 -0.063 0.000 0.726