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 3hjn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFITFEGIDG SGKSTQIQLL AQYLEKRGKK VILKREPGGT ETGEKIRKIL DATA SEQUENCE LEEEVTPKAE LFLFLASRNL LVTEIKQYLS EGYAVLLDRY TDSSVAYQGF DATA SEQUENCE GRNLGKEIVE ELNDFATDGL IPDLTFYIDV DVETALKRXX XXNRFEKREF DATA SEQUENCE LERVREGYLV LAREHPERIV VLDGKRSIEE IHRDVVRE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.426 176.300 0.210 0.000 1.140 1 M CA 0.000 55.379 55.300 0.132 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 F N 5.540 125.478 119.950 -0.020 0.000 2.347 2 F HA 0.720 5.246 4.527 -0.001 0.000 0.366 2 F C -1.544 174.197 175.800 -0.099 0.000 1.107 2 F CA -1.468 56.498 58.000 -0.057 0.000 1.058 2 F CB 0.759 39.711 39.000 -0.079 0.000 1.236 2 F HN 0.541 nan 8.300 nan 0.000 0.456 3 I N 4.380 124.785 120.570 -0.275 0.000 2.562 3 I HA 0.503 4.672 4.170 -0.001 0.000 0.301 3 I C -0.006 175.818 176.117 -0.488 0.000 1.003 3 I CA -0.432 60.633 61.300 -0.391 0.000 1.127 3 I CB 1.824 39.762 38.000 -0.104 0.000 1.304 3 I HN 0.603 nan 8.210 nan 0.000 0.446 4 T N 1.452 115.680 114.554 -0.542 0.000 2.923 4 T HA 0.713 5.062 4.350 -0.001 0.000 0.311 4 T C -1.072 173.439 174.700 -0.315 0.000 1.183 4 T CA -0.594 61.318 62.100 -0.314 0.000 1.020 4 T CB 1.597 70.221 68.868 -0.407 0.000 1.165 4 T HN 0.114 nan 8.240 nan 0.000 0.482 5 F N 0.954 120.874 119.950 -0.050 0.000 2.520 5 F HA 0.728 5.255 4.527 -0.001 0.000 0.322 5 F C 0.467 176.286 175.800 0.032 0.000 1.103 5 F CA -0.815 57.201 58.000 0.027 0.000 0.926 5 F CB 2.062 41.087 39.000 0.043 0.000 1.154 5 F HN 0.550 nan 8.300 nan 0.000 0.453 6 E N 0.849 121.152 120.200 0.173 0.000 2.378 6 E HA 0.817 5.167 4.350 -0.001 0.000 0.265 6 E C -0.423 176.165 176.600 -0.020 0.000 0.932 6 E CA -1.022 55.433 56.400 0.092 0.000 0.795 6 E CB 2.387 32.117 29.700 0.050 0.000 1.296 6 E HN 0.800 nan 8.360 nan 0.000 0.438 7 G N 0.397 109.086 108.800 -0.185 0.000 2.348 7 G HA2 0.084 4.043 3.960 -0.001 0.000 0.606 7 G HA3 0.084 4.043 3.960 -0.001 0.000 0.606 7 G C -0.375 174.637 174.900 0.187 0.000 1.466 7 G CA -0.556 44.478 45.100 -0.110 0.000 0.950 7 G HN 0.552 nan 8.290 nan 0.000 0.657 8 I N -1.147 119.575 120.570 0.252 0.000 3.112 8 I HA 0.311 4.480 4.170 -0.001 0.000 0.284 8 I C 0.135 176.391 176.117 0.233 0.000 1.227 8 I CA -0.567 60.927 61.300 0.322 0.000 1.369 8 I CB 0.435 38.563 38.000 0.213 0.000 1.376 8 I HN 0.460 nan 8.210 nan 0.000 0.608 9 D N 4.110 124.674 120.400 0.274 0.000 2.536 9 D HA 0.113 4.753 4.640 -0.001 0.000 0.260 9 D C 1.047 177.424 176.300 0.128 0.000 1.270 9 D CA 1.450 55.568 54.000 0.196 0.000 0.934 9 D CB 0.398 41.338 40.800 0.233 0.000 1.129 9 D HN 1.074 nan 8.370 nan 0.000 0.533 10 G N 2.189 111.041 108.800 0.087 0.000 2.148 10 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.203 10 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.203 10 G C 1.096 176.012 174.900 0.026 0.000 0.993 10 G CA 0.324 45.455 45.100 0.052 0.000 0.661 10 G HN 0.530 nan 8.290 nan 0.000 0.518 11 S N -0.411 115.303 115.700 0.023 0.000 2.489 11 S HA 0.426 4.896 4.470 -0.001 0.000 0.228 11 S C 1.849 176.424 174.600 -0.041 0.000 0.995 11 S CA 1.251 59.438 58.200 -0.021 0.000 0.934 11 S CB 0.345 63.520 63.200 -0.043 0.000 0.771 11 S HN 2.330 nan 8.310 nan 0.000 0.522 12 G N 1.175 109.958 108.800 -0.028 0.000 2.455 12 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.169 12 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.169 12 G C 0.320 175.180 174.900 -0.066 0.000 1.074 12 G CA 0.083 45.153 45.100 -0.050 0.000 0.796 12 G HN 0.429 nan 8.290 nan 0.000 0.489 13 K N 0.052 120.421 120.400 -0.051 0.000 2.063 13 K HA 0.096 4.416 4.320 -0.001 0.000 0.204 13 K C 2.616 179.088 176.600 -0.213 0.000 1.039 13 K CA 1.200 57.440 56.287 -0.079 0.000 0.957 13 K CB -0.249 32.257 32.500 0.011 0.000 0.764 13 K HN 0.238 nan 8.250 nan 0.000 0.447 14 S N 1.030 116.646 115.700 -0.139 0.000 2.365 14 S HA -0.175 4.294 4.470 -0.001 0.000 0.225 14 S C 2.091 176.575 174.600 -0.194 0.000 1.039 14 S CA 1.939 60.047 58.200 -0.153 0.000 1.033 14 S CB -0.517 62.635 63.200 -0.079 0.000 0.887 14 S HN 0.324 nan 8.310 nan 0.000 0.447 15 T N 1.600 116.059 114.554 -0.158 0.000 2.652 15 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 15 T C 2.010 176.567 174.700 -0.238 0.000 1.039 15 T CA 1.775 63.783 62.100 -0.153 0.000 1.153 15 T CB -0.407 68.398 68.868 -0.106 0.000 0.863 15 T HN 0.285 nan 8.240 nan 0.000 0.428 16 Q N 0.832 120.447 119.800 -0.308 0.000 1.993 16 Q HA -0.000 4.339 4.340 -0.001 0.000 0.202 16 Q C 2.164 177.805 176.000 -0.599 0.000 0.984 16 Q CA 1.508 57.057 55.803 -0.423 0.000 0.837 16 Q CB -0.866 27.682 28.738 -0.317 0.000 0.902 16 Q HN 0.605 nan 8.270 nan 0.000 0.423 17 I N -0.050 119.945 120.570 -0.958 0.000 2.185 17 I HA -0.416 3.754 4.170 -0.001 0.000 0.246 17 I C 1.925 177.810 176.117 -0.387 0.000 1.088 17 I CA 1.578 62.313 61.300 -0.941 0.000 1.347 17 I CB -0.116 37.329 38.000 -0.926 0.000 1.041 17 I HN 0.343 nan 8.210 nan 0.000 0.415 18 Q N 0.595 120.218 119.800 -0.295 0.000 1.975 18 Q HA -0.207 4.133 4.340 -0.001 0.000 0.205 18 Q C 2.319 178.246 176.000 -0.122 0.000 0.990 18 Q CA 1.805 57.515 55.803 -0.156 0.000 0.845 18 Q CB -0.663 28.003 28.738 -0.119 0.000 0.913 18 Q HN 0.579 nan 8.270 nan 0.000 0.420 19 L N 0.677 121.793 121.223 -0.178 0.000 2.450 19 L HA -0.179 4.160 4.340 -0.001 0.000 0.225 19 L C 1.986 178.784 176.870 -0.120 0.000 1.145 19 L CA 0.288 55.047 54.840 -0.134 0.000 0.801 19 L CB -0.286 41.587 42.059 -0.310 0.000 0.924 19 L HN 0.148 nan 8.230 nan 0.000 0.447 20 L N -1.627 119.492 121.223 -0.173 0.000 2.640 20 L HA 0.249 4.588 4.340 -0.001 0.000 0.230 20 L C 1.888 178.801 176.870 0.070 0.000 1.123 20 L CA 0.880 55.682 54.840 -0.065 0.000 0.900 20 L CB 0.059 42.105 42.059 -0.022 0.000 1.146 20 L HN 0.017 nan 8.230 nan 0.000 0.484 21 A N -1.217 121.640 122.820 0.061 0.000 1.938 21 A HA 0.003 4.323 4.320 -0.001 0.000 0.207 21 A C 1.951 179.610 177.584 0.125 0.000 1.292 21 A CA 0.546 52.636 52.037 0.088 0.000 0.700 21 A CB -0.528 18.491 19.000 0.031 0.000 0.947 21 A HN 0.374 nan 8.150 nan 0.000 0.476 22 Q N -1.124 118.739 119.800 0.106 0.000 2.515 22 Q HA -0.199 4.141 4.340 -0.001 0.000 0.215 22 Q C 1.302 177.397 176.000 0.159 0.000 0.983 22 Q CA 1.552 57.417 55.803 0.104 0.000 0.905 22 Q CB -0.225 28.562 28.738 0.081 0.000 0.961 22 Q HN 0.780 nan 8.270 nan 0.000 0.503 23 Y N -0.367 119.973 120.300 0.066 0.000 2.389 23 Y HA 0.099 4.648 4.550 -0.001 0.000 0.292 23 Y C 1.640 177.573 175.900 0.056 0.000 1.117 23 Y CA 0.663 58.808 58.100 0.075 0.000 1.195 23 Y CB -0.122 38.416 38.460 0.130 0.000 1.076 23 Y HN 0.041 nan 8.280 nan 0.000 0.548 24 L N 0.133 121.594 121.223 0.397 0.000 2.270 24 L HA -0.037 4.303 4.340 -0.001 0.000 0.210 24 L C 2.113 179.046 176.870 0.105 0.000 1.104 24 L CA 0.691 55.687 54.840 0.261 0.000 0.804 24 L CB -0.336 41.867 42.059 0.241 0.000 0.937 24 L HN 0.141 nan 8.230 nan 0.000 0.450 25 E N 0.646 120.898 120.200 0.086 0.000 2.152 25 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 25 E C 1.946 178.551 176.600 0.009 0.000 0.983 25 E CA 0.809 57.234 56.400 0.043 0.000 0.818 25 E CB -0.065 29.660 29.700 0.042 0.000 0.758 25 E HN 0.402 nan 8.360 nan 0.000 0.467 26 K N 1.166 121.560 120.400 -0.009 0.000 2.283 26 K HA -0.072 4.247 4.320 -0.001 0.000 0.202 26 K C 1.019 177.564 176.600 -0.092 0.000 1.048 26 K CA 0.721 56.971 56.287 -0.062 0.000 0.948 26 K CB 0.200 32.635 32.500 -0.108 0.000 0.742 26 K HN -0.067 nan 8.250 nan 0.000 0.458 27 R N -0.534 119.915 120.500 -0.085 0.000 2.767 27 R HA 0.161 4.500 4.340 -0.001 0.000 0.377 27 R C 0.647 176.932 176.300 -0.024 0.000 1.151 27 R CA 0.270 56.324 56.100 -0.076 0.000 1.046 27 R CB 0.998 31.231 30.300 -0.111 0.000 1.404 27 R HN 0.402 nan 8.270 nan 0.000 0.580 28 G N 1.581 110.369 108.800 -0.019 0.000 3.548 28 G HA2 -0.431 3.529 3.960 -0.001 0.000 0.224 28 G HA3 -0.431 3.529 3.960 -0.001 0.000 0.224 28 G C 0.331 175.228 174.900 -0.005 0.000 1.351 28 G CA 0.451 45.543 45.100 -0.014 0.000 0.905 28 G HN 0.335 nan 8.290 nan 0.000 0.561 29 K N 2.240 122.647 120.400 0.012 0.000 2.490 29 K HA 0.007 4.326 4.320 -0.001 0.000 0.264 29 K C 0.429 177.038 176.600 0.015 0.000 1.027 29 K CA 1.000 57.301 56.287 0.023 0.000 1.139 29 K CB 0.082 32.624 32.500 0.071 0.000 0.792 29 K HN 0.555 nan 8.250 nan 0.000 0.479 30 K N 3.501 123.884 120.400 -0.029 0.000 2.273 30 K HA 0.184 4.503 4.320 -0.001 0.000 0.287 30 K C -0.318 176.338 176.600 0.092 0.000 1.089 30 K CA -0.683 55.577 56.287 -0.045 0.000 0.909 30 K CB 0.549 32.865 32.500 -0.306 0.000 1.123 30 K HN 0.429 nan 8.250 nan 0.000 0.473 31 V N 1.187 121.180 119.914 0.132 0.000 2.769 31 V HA 0.638 4.757 4.120 -0.001 0.000 0.312 31 V C -0.258 175.903 176.094 0.111 0.000 1.058 31 V CA -0.936 61.452 62.300 0.147 0.000 0.952 31 V CB 1.481 33.367 31.823 0.104 0.000 1.019 31 V HN 0.559 nan 8.190 nan 0.000 0.445 32 I N 3.679 124.263 120.570 0.023 0.000 2.498 32 I HA 0.456 4.625 4.170 -0.001 0.000 0.290 32 I C -1.226 174.843 176.117 -0.081 0.000 1.032 32 I CA -0.683 60.530 61.300 -0.146 0.000 1.073 32 I CB 2.098 39.774 38.000 -0.539 0.000 1.251 32 I HN 0.484 nan 8.210 nan 0.000 0.426 33 L N 7.283 128.465 121.223 -0.068 0.000 2.295 33 L HA 0.518 4.857 4.340 -0.001 0.000 0.285 33 L C -0.212 176.647 176.870 -0.019 0.000 1.035 33 L CA -0.190 54.634 54.840 -0.026 0.000 0.806 33 L CB 0.937 42.980 42.059 -0.026 0.000 1.214 33 L HN 0.381 nan 8.230 nan 0.000 0.426 34 K N 3.182 123.597 120.400 0.024 0.000 2.482 34 K HA 0.687 5.006 4.320 -0.001 0.000 0.257 34 K C -0.929 175.712 176.600 0.069 0.000 0.969 34 K CA -0.826 55.493 56.287 0.053 0.000 0.842 34 K CB 3.178 35.733 32.500 0.092 0.000 1.359 34 K HN 0.671 nan 8.250 nan 0.000 0.441 35 R N -0.260 120.286 120.500 0.076 0.000 2.808 35 R HA 0.568 4.907 4.340 -0.001 0.000 0.272 35 R C -0.902 175.463 176.300 0.107 0.000 0.995 35 R CA -0.869 55.280 56.100 0.082 0.000 0.917 35 R CB 2.044 32.376 30.300 0.053 0.000 1.217 35 R HN 0.396 nan 8.270 nan 0.000 0.471 36 E N 1.981 122.250 120.200 0.115 0.000 2.238 36 E HA 0.395 4.744 4.350 -0.001 0.000 0.267 36 E C -2.390 174.279 176.600 0.115 0.000 0.887 36 E CA -2.218 54.263 56.400 0.135 0.000 0.769 36 E CB 2.846 32.645 29.700 0.164 0.000 1.187 36 E HN 0.491 nan 8.360 nan 0.000 0.416 37 P HA 0.335 nan 4.420 nan 0.000 0.276 37 P C 0.223 177.594 177.300 0.118 0.000 1.244 37 P CA 0.146 63.363 63.100 0.195 0.000 0.801 37 P CB 1.245 33.072 31.700 0.212 0.000 1.006 38 G N -0.404 108.456 108.800 0.100 0.000 2.378 38 G HA2 0.298 4.257 3.960 -0.001 0.000 0.198 38 G HA3 0.298 4.257 3.960 -0.001 0.000 0.198 38 G C 0.317 175.265 174.900 0.081 0.000 1.223 38 G CA 0.278 45.422 45.100 0.074 0.000 1.088 38 G HN 1.109 nan 8.290 nan 0.000 0.530 39 G N -2.675 106.166 108.800 0.069 0.000 2.234 39 G HA2 0.330 4.289 3.960 -0.001 0.000 0.235 39 G HA3 0.330 4.289 3.960 -0.001 0.000 0.235 39 G C 1.015 175.956 174.900 0.068 0.000 0.997 39 G CA 1.727 46.871 45.100 0.075 0.000 0.623 39 G HN 2.988 nan 8.290 nan 0.000 0.514 40 T N -3.072 111.515 114.554 0.056 0.000 2.843 40 T HA 0.687 5.037 4.350 -0.001 0.000 0.302 40 T C 0.643 175.363 174.700 0.034 0.000 1.232 40 T CA 0.291 62.418 62.100 0.044 0.000 1.009 40 T CB 2.080 70.970 68.868 0.038 0.000 1.254 40 T HN 0.016 nan 8.240 nan 0.000 0.504 41 E N 0.528 120.744 120.200 0.026 0.000 2.049 41 E HA -0.147 4.202 4.350 -0.001 0.000 0.198 41 E C 1.872 178.483 176.600 0.018 0.000 1.007 41 E CA 2.090 58.502 56.400 0.020 0.000 0.809 41 E CB -0.366 29.343 29.700 0.015 0.000 0.749 41 E HN 0.729 nan 8.360 nan 0.000 0.450 42 T N -0.077 114.486 114.554 0.016 0.000 2.867 42 T HA -0.083 4.266 4.350 -0.001 0.000 0.268 42 T C 1.826 176.536 174.700 0.017 0.000 1.057 42 T CA 0.996 63.104 62.100 0.013 0.000 1.136 42 T CB -0.408 68.466 68.868 0.010 0.000 0.874 42 T HN 0.366 nan 8.240 nan 0.000 0.466 43 G N 1.604 110.420 108.800 0.026 0.000 2.422 43 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.218 43 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.218 43 G C 1.548 176.465 174.900 0.028 0.000 1.146 43 G CA 0.480 45.599 45.100 0.033 0.000 0.769 43 G HN 0.367 nan 8.290 nan 0.000 0.547 44 E N 0.642 120.859 120.200 0.029 0.000 2.204 44 E HA -0.051 4.298 4.350 -0.001 0.000 0.194 44 E C 2.412 179.022 176.600 0.016 0.000 0.989 44 E CA 0.641 57.057 56.400 0.026 0.000 0.824 44 E CB -0.127 29.589 29.700 0.026 0.000 0.756 44 E HN 0.450 nan 8.360 nan 0.000 0.477 45 K N 0.299 120.706 120.400 0.011 0.000 2.103 45 K HA 0.009 4.328 4.320 -0.001 0.000 0.204 45 K C 2.263 178.860 176.600 -0.004 0.000 1.052 45 K CA 0.666 56.956 56.287 0.005 0.000 0.945 45 K CB -0.024 32.478 32.500 0.004 0.000 0.722 45 K HN 0.093 nan 8.250 nan 0.000 0.443 46 I N 0.619 121.183 120.570 -0.009 0.000 2.315 46 I HA -0.249 3.921 4.170 -0.001 0.000 0.248 46 I C 2.642 178.728 176.117 -0.052 0.000 1.117 46 I CA 0.871 62.152 61.300 -0.033 0.000 1.404 46 I CB -0.206 37.775 38.000 -0.032 0.000 1.071 46 I HN 0.162 nan 8.210 nan 0.000 0.419 47 R N 1.680 122.167 120.500 -0.022 0.000 2.083 47 R HA -0.256 4.083 4.340 -0.001 0.000 0.237 47 R C 2.344 178.647 176.300 0.005 0.000 1.137 47 R CA 1.960 58.056 56.100 -0.007 0.000 0.951 47 R CB -0.211 30.109 30.300 0.034 0.000 0.851 47 R HN 0.201 nan 8.270 nan 0.000 0.434 48 K N 0.401 120.805 120.400 0.008 0.000 2.063 48 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 48 K C 2.090 178.690 176.600 0.000 0.000 1.048 48 K CA 1.860 58.154 56.287 0.011 0.000 0.928 48 K CB -0.142 32.363 32.500 0.008 0.000 0.713 48 K HN 0.260 nan 8.250 nan 0.000 0.442 49 I N 0.966 121.527 120.570 -0.015 0.000 2.226 49 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 49 I C 2.147 178.245 176.117 -0.031 0.000 1.100 49 I CA 1.052 62.338 61.300 -0.025 0.000 1.374 49 I CB -0.163 37.819 38.000 -0.031 0.000 1.057 49 I HN 0.196 nan 8.210 nan 0.000 0.413 50 L N 0.035 121.230 121.223 -0.047 0.000 2.131 50 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 50 L C 2.360 179.273 176.870 0.073 0.000 1.092 50 L CA 1.207 56.035 54.840 -0.020 0.000 0.759 50 L CB -0.315 41.656 42.059 -0.147 0.000 0.903 50 L HN 0.276 nan 8.230 nan 0.000 0.435 51 L N -1.268 119.999 121.223 0.074 0.000 2.202 51 L HA -0.062 4.277 4.340 -0.001 0.000 0.205 51 L C 2.260 179.127 176.870 -0.006 0.000 1.083 51 L CA 0.819 55.703 54.840 0.072 0.000 0.790 51 L CB -0.237 41.881 42.059 0.099 0.000 0.942 51 L HN 0.196 nan 8.230 nan 0.000 0.452 52 E N -0.492 119.702 120.200 -0.009 0.000 2.250 52 E HA 0.011 4.361 4.350 -0.001 0.000 0.192 52 E C 0.199 176.775 176.600 -0.040 0.000 0.986 52 E CA 0.328 56.714 56.400 -0.022 0.000 0.849 52 E CB 0.401 30.094 29.700 -0.011 0.000 0.797 52 E HN 0.379 nan 8.360 nan 0.000 0.482 53 E N 1.163 121.336 120.200 -0.046 0.000 2.232 53 E HA 0.258 4.607 4.350 -0.001 0.000 0.264 53 E C -0.591 175.964 176.600 -0.075 0.000 0.973 53 E CA -0.281 56.089 56.400 -0.050 0.000 0.849 53 E CB 1.255 30.934 29.700 -0.035 0.000 1.198 53 E HN 0.071 nan 8.360 nan 0.000 0.407 54 E N 0.988 121.148 120.200 -0.067 0.000 2.146 54 E HA 0.343 4.693 4.350 -0.001 0.000 0.282 54 E C -0.404 176.166 176.600 -0.050 0.000 0.989 54 E CA -0.556 55.797 56.400 -0.079 0.000 0.799 54 E CB 1.480 31.139 29.700 -0.069 0.000 1.088 54 E HN 0.257 nan 8.360 nan 0.000 0.397 55 V N -0.180 119.708 119.914 -0.044 0.000 2.962 55 V HA 0.549 4.668 4.120 -0.001 0.000 0.313 55 V C 0.329 176.425 176.094 0.004 0.000 1.099 55 V CA -1.159 61.136 62.300 -0.009 0.000 0.971 55 V CB 1.516 33.343 31.823 0.007 0.000 1.028 55 V HN 0.729 nan 8.190 nan 0.000 0.430 56 T N 0.414 114.980 114.554 0.020 0.000 2.855 56 T HA 0.287 4.636 4.350 -0.001 0.000 0.314 56 T C -1.613 173.112 174.700 0.041 0.000 1.077 56 T CA -0.372 61.743 62.100 0.025 0.000 1.095 56 T CB 0.569 69.457 68.868 0.032 0.000 0.987 56 T HN 0.615 nan 8.240 nan 0.000 0.546 57 P HA -0.135 nan 4.420 nan 0.000 0.215 57 P C 1.548 178.853 177.300 0.009 0.000 1.163 57 P CA 1.478 64.611 63.100 0.055 0.000 0.894 57 P CB 0.052 31.777 31.700 0.042 0.000 0.791 58 K N -0.737 119.638 120.400 -0.041 0.000 2.057 58 K HA -0.075 4.244 4.320 -0.001 0.000 0.207 58 K C 2.173 178.700 176.600 -0.122 0.000 1.049 58 K CA 1.562 57.737 56.287 -0.185 0.000 0.931 58 K CB -0.737 31.710 32.500 -0.089 0.000 0.714 58 K HN 0.057 nan 8.250 nan 0.000 0.440 59 A N 1.757 124.627 122.820 0.084 0.000 1.902 59 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 59 A C 2.114 179.765 177.584 0.111 0.000 1.181 59 A CA 1.647 53.788 52.037 0.173 0.000 0.623 59 A CB -0.477 18.593 19.000 0.117 0.000 0.818 59 A HN 0.413 nan 8.150 nan 0.000 0.443 60 E N -0.552 119.697 120.200 0.082 0.000 2.049 60 E HA -0.243 4.106 4.350 -0.001 0.000 0.198 60 E C 1.937 178.643 176.600 0.177 0.000 1.007 60 E CA 1.606 58.079 56.400 0.121 0.000 0.809 60 E CB -0.242 29.597 29.700 0.231 0.000 0.749 60 E HN 0.464 nan 8.360 nan 0.000 0.450 61 L N 0.251 121.539 121.223 0.109 0.000 1.994 61 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 61 L C 2.100 179.015 176.870 0.074 0.000 1.071 61 L CA 1.785 56.663 54.840 0.065 0.000 0.745 61 L CB -0.761 41.171 42.059 -0.210 0.000 0.892 61 L HN 0.144 nan 8.230 nan 0.000 0.431 62 F N -0.456 119.563 119.950 0.115 0.000 2.216 62 F HA -0.163 4.363 4.527 -0.001 0.000 0.300 62 F C 2.314 178.151 175.800 0.061 0.000 1.085 62 F CA 1.205 59.257 58.000 0.085 0.000 1.326 62 F CB -0.992 38.043 39.000 0.059 0.000 1.027 62 F HN 0.060 nan 8.300 nan 0.000 0.497 63 L N -1.839 119.493 121.223 0.182 0.000 2.056 63 L HA -0.218 4.121 4.340 -0.001 0.000 0.207 63 L C 2.382 179.247 176.870 -0.009 0.000 1.078 63 L CA 1.088 55.942 54.840 0.024 0.000 0.749 63 L CB -0.702 41.291 42.059 -0.110 0.000 0.901 63 L HN 0.016 nan 8.230 nan 0.000 0.433 64 F N -0.027 119.965 119.950 0.071 0.000 2.134 64 F HA -0.198 4.328 4.527 -0.001 0.000 0.299 64 F C 2.295 178.119 175.800 0.040 0.000 1.097 64 F CA 1.272 59.289 58.000 0.028 0.000 1.264 64 F CB -0.586 38.401 39.000 -0.021 0.000 1.001 64 F HN -0.079 nan 8.300 nan 0.000 0.479 65 L N -0.758 120.619 121.223 0.257 0.000 2.083 65 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 65 L C 2.689 179.647 176.870 0.147 0.000 1.083 65 L CA 1.097 56.050 54.840 0.188 0.000 0.752 65 L CB -1.054 41.149 42.059 0.240 0.000 0.899 65 L HN 0.136 nan 8.230 nan 0.000 0.433 66 A N -0.695 122.213 122.820 0.145 0.000 1.858 66 A HA -0.260 4.059 4.320 -0.001 0.000 0.216 66 A C 2.557 180.185 177.584 0.073 0.000 1.190 66 A CA 2.160 54.252 52.037 0.091 0.000 0.617 66 A CB -0.855 18.189 19.000 0.074 0.000 0.827 66 A HN 0.369 nan 8.150 nan 0.000 0.443 67 S N -0.768 114.982 115.700 0.083 0.000 2.368 67 S HA -0.226 4.244 4.470 -0.001 0.000 0.225 67 S C 2.220 176.883 174.600 0.105 0.000 1.030 67 S CA 1.719 59.969 58.200 0.084 0.000 0.999 67 S CB -0.376 62.879 63.200 0.092 0.000 0.844 67 S HN 0.607 nan 8.310 nan 0.000 0.459 68 R N 1.108 121.682 120.500 0.124 0.000 2.075 68 R HA -0.017 4.323 4.340 -0.001 0.000 0.232 68 R C 2.437 178.792 176.300 0.092 0.000 1.126 68 R CA 1.573 57.746 56.100 0.122 0.000 0.963 68 R CB -0.460 29.887 30.300 0.079 0.000 0.858 68 R HN 0.514 nan 8.270 nan 0.000 0.435 69 N N 0.599 119.331 118.700 0.053 0.000 2.309 69 N HA -0.138 4.602 4.740 -0.001 0.000 0.182 69 N C 1.717 177.230 175.510 0.006 0.000 1.018 69 N CA 0.920 53.975 53.050 0.009 0.000 0.876 69 N CB 0.094 38.564 38.487 -0.028 0.000 0.972 69 N HN 0.282 nan 8.380 nan 0.000 0.434 70 L N 0.289 121.526 121.223 0.024 0.000 2.023 70 L HA -0.141 4.198 4.340 -0.001 0.000 0.205 70 L C 2.456 179.338 176.870 0.020 0.000 1.073 70 L CA 0.603 55.451 54.840 0.014 0.000 0.745 70 L CB -0.494 41.579 42.059 0.023 0.000 0.900 70 L HN 0.168 nan 8.230 nan 0.000 0.435 71 L N -0.464 120.793 121.223 0.056 0.000 2.017 71 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 71 L C 2.391 179.292 176.870 0.051 0.000 1.073 71 L CA 1.645 56.529 54.840 0.073 0.000 0.745 71 L CB -0.522 41.612 42.059 0.126 0.000 0.894 71 L HN -0.068 nan 8.230 nan 0.000 0.432 72 V N -0.400 119.555 119.914 0.069 0.000 2.324 72 V HA -0.369 3.751 4.120 -0.001 0.000 0.250 72 V C 2.525 178.585 176.094 -0.056 0.000 1.060 72 V CA 2.339 64.657 62.300 0.030 0.000 1.042 72 V CB -1.097 30.765 31.823 0.066 0.000 0.650 72 V HN 0.582 nan 8.190 nan 0.000 0.450 73 T N -0.815 113.705 114.554 -0.057 0.000 2.720 73 T HA -0.258 4.092 4.350 -0.001 0.000 0.268 73 T C 1.865 176.477 174.700 -0.148 0.000 1.037 73 T CA 1.892 63.936 62.100 -0.094 0.000 1.144 73 T CB -0.208 68.614 68.868 -0.076 0.000 0.864 73 T HN 0.661 nan 8.240 nan 0.000 0.444 74 E N 0.063 120.178 120.200 -0.141 0.000 2.274 74 E HA 0.034 4.383 4.350 -0.001 0.000 0.194 74 E C 1.936 178.291 176.600 -0.409 0.000 0.996 74 E CA 0.461 56.709 56.400 -0.253 0.000 0.840 74 E CB -0.094 29.539 29.700 -0.112 0.000 0.772 74 E HN 0.489 nan 8.360 nan 0.000 0.491 75 I N 0.614 121.069 120.570 -0.192 0.000 2.716 75 I HA -0.148 4.021 4.170 -0.001 0.000 0.259 75 I C 1.927 177.914 176.117 -0.216 0.000 1.172 75 I CA 0.429 61.655 61.300 -0.123 0.000 1.478 75 I CB 0.035 37.957 38.000 -0.130 0.000 1.104 75 I HN -0.004 nan 8.210 nan 0.000 0.439 76 K N 0.431 120.693 120.400 -0.229 0.000 2.283 76 K HA -0.208 4.111 4.320 -0.001 0.000 0.202 76 K C 1.927 178.418 176.600 -0.182 0.000 1.048 76 K CA 1.005 57.179 56.287 -0.188 0.000 0.948 76 K CB -0.149 32.261 32.500 -0.150 0.000 0.742 76 K HN 0.265 nan 8.250 nan 0.000 0.458 77 Q N 0.413 120.033 119.800 -0.300 0.000 2.020 77 Q HA -0.123 4.216 4.340 -0.001 0.000 0.198 77 Q C 1.785 177.668 176.000 -0.195 0.000 0.974 77 Q CA 1.574 57.193 55.803 -0.308 0.000 0.829 77 Q CB -0.283 28.155 28.738 -0.499 0.000 0.894 77 Q HN 0.267 nan 8.270 nan 0.000 0.433 78 Y N 0.276 120.532 120.300 -0.075 0.000 2.165 78 Y HA -0.107 4.442 4.550 -0.001 0.000 0.286 78 Y C 1.751 177.704 175.900 0.088 0.000 1.155 78 Y CA 0.808 58.880 58.100 -0.046 0.000 1.164 78 Y CB -0.571 37.773 38.460 -0.193 0.000 0.978 78 Y HN 0.082 nan 8.280 nan 0.000 0.513 79 L N -0.637 120.670 121.223 0.140 0.000 2.675 79 L HA -0.028 4.311 4.340 -0.001 0.000 0.239 79 L C 1.902 178.807 176.870 0.059 0.000 1.151 79 L CA 0.785 55.677 54.840 0.087 0.000 0.905 79 L CB -0.278 41.771 42.059 -0.016 0.000 1.057 79 L HN 0.164 nan 8.230 nan 0.000 0.435 80 S N -0.982 114.761 115.700 0.072 0.000 2.554 80 S HA 0.077 4.546 4.470 -0.001 0.000 0.227 80 S C 1.322 175.976 174.600 0.090 0.000 1.050 80 S CA -0.182 58.045 58.200 0.045 0.000 0.927 80 S CB 0.372 63.571 63.200 -0.002 0.000 0.859 80 S HN 0.418 nan 8.310 nan 0.000 0.494 81 E N 0.443 120.753 120.200 0.182 0.000 2.444 81 E HA 0.275 4.625 4.350 -0.001 0.000 0.191 81 E C 0.920 177.621 176.600 0.168 0.000 1.041 81 E CA 0.259 56.797 56.400 0.229 0.000 0.883 81 E CB 0.373 30.343 29.700 0.450 0.000 1.024 81 E HN 0.580 nan 8.360 nan 0.000 0.470 82 G N 0.951 109.837 108.800 0.143 0.000 2.148 82 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.254 82 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.254 82 G C 0.003 174.948 174.900 0.074 0.000 0.981 82 G CA 0.240 45.383 45.100 0.072 0.000 0.670 82 G HN 0.271 nan 8.290 nan 0.000 0.528 83 Y N 0.344 120.690 120.300 0.077 0.000 2.223 83 Y HA 0.446 4.995 4.550 -0.001 0.000 0.352 83 Y C 1.021 176.961 175.900 0.067 0.000 1.293 83 Y CA 0.655 58.795 58.100 0.066 0.000 1.601 83 Y CB 0.660 39.163 38.460 0.073 0.000 1.407 83 Y HN 0.492 nan 8.280 nan 0.000 0.639 84 A N 0.704 123.687 122.820 0.273 0.000 2.304 84 A HA 0.632 4.951 4.320 -0.001 0.000 0.314 84 A C -1.561 176.130 177.584 0.180 0.000 1.187 84 A CA -0.604 51.544 52.037 0.186 0.000 0.810 84 A CB 0.482 19.567 19.000 0.141 0.000 1.183 84 A HN 0.426 nan 8.150 nan 0.000 0.487 85 V N 4.452 124.486 119.914 0.199 0.000 2.328 85 V HA 0.303 4.422 4.120 -0.001 0.000 0.278 85 V C -0.290 175.922 176.094 0.197 0.000 1.021 85 V CA -0.128 62.300 62.300 0.214 0.000 0.838 85 V CB 0.860 32.881 31.823 0.330 0.000 0.999 85 V HN 0.744 nan 8.190 nan 0.000 0.447 86 L N 6.263 127.567 121.223 0.135 0.000 2.265 86 L HA 0.559 4.898 4.340 -0.001 0.000 0.289 86 L C -0.666 176.273 176.870 0.115 0.000 1.033 86 L CA -0.498 54.424 54.840 0.136 0.000 0.814 86 L CB 1.489 43.619 42.059 0.118 0.000 1.203 86 L HN 0.438 nan 8.230 nan 0.000 0.423 87 L N 3.625 124.907 121.223 0.099 0.000 2.349 87 L HA 0.449 4.788 4.340 -0.001 0.000 0.278 87 L C -0.523 176.431 176.870 0.140 0.000 0.996 87 L CA -0.182 54.712 54.840 0.090 0.000 0.825 87 L CB 1.645 43.733 42.059 0.049 0.000 1.243 87 L HN 0.364 nan 8.230 nan 0.000 0.412 88 D N 6.327 126.795 120.400 0.114 0.000 2.365 88 D HA 0.361 5.000 4.640 -0.001 0.000 0.237 88 D C -0.390 175.985 176.300 0.126 0.000 1.190 88 D CA 0.343 54.412 54.000 0.115 0.000 0.867 88 D CB 0.152 40.972 40.800 0.033 0.000 1.050 88 D HN 0.570 nan 8.370 nan 0.000 0.491 89 R N 1.371 121.965 120.500 0.155 0.000 0.970 89 R HA -0.227 4.112 4.340 -0.001 0.000 0.431 89 R C -1.448 174.991 176.300 0.232 0.000 1.364 89 R CA 0.169 56.357 56.100 0.146 0.000 1.167 89 R CB -0.927 29.410 30.300 0.062 0.000 3.395 89 R HN 0.602 nan 8.270 nan 0.000 0.514 90 Y N -0.347 119.967 120.300 0.024 0.000 2.942 90 Y HA 0.153 4.702 4.550 -0.001 0.000 0.254 90 Y C 1.640 177.546 175.900 0.011 0.000 2.044 90 Y CA 0.441 58.565 58.100 0.040 0.000 1.022 90 Y CB -0.215 38.276 38.460 0.052 0.000 2.648 90 Y HN 0.710 nan 8.280 nan 0.000 0.369 91 T N -0.822 113.458 114.554 -0.458 0.000 2.699 91 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 91 T C 1.193 175.808 174.700 -0.142 0.000 1.036 91 T CA 2.163 64.040 62.100 -0.373 0.000 1.147 91 T CB -0.514 68.123 68.868 -0.386 0.000 0.862 91 T HN 0.567 nan 8.240 nan 0.000 0.446 92 D N 1.215 121.599 120.400 -0.027 0.000 2.149 92 D HA -0.076 4.564 4.640 -0.001 0.000 0.198 92 D C 2.466 178.729 176.300 -0.062 0.000 0.990 92 D CA 1.284 55.278 54.000 -0.010 0.000 0.839 92 D CB -0.413 40.458 40.800 0.119 0.000 0.948 92 D HN 0.426 nan 8.370 nan 0.000 0.460 93 S N 0.355 116.044 115.700 -0.019 0.000 2.359 93 S HA -0.137 4.332 4.470 -0.001 0.000 0.224 93 S C 2.256 176.719 174.600 -0.229 0.000 1.035 93 S CA 1.075 59.211 58.200 -0.105 0.000 1.018 93 S CB -0.102 62.964 63.200 -0.222 0.000 0.876 93 S HN 0.183 nan 8.310 nan 0.000 0.448 94 S N 0.691 116.229 115.700 -0.269 0.000 2.368 94 S HA -0.063 4.406 4.470 -0.001 0.000 0.225 94 S C 1.990 176.517 174.600 -0.122 0.000 1.030 94 S CA 1.067 59.120 58.200 -0.246 0.000 0.999 94 S CB -0.337 62.748 63.200 -0.191 0.000 0.844 94 S HN 0.331 nan 8.310 nan 0.000 0.459 95 V N 1.911 121.758 119.914 -0.112 0.000 2.261 95 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 95 V C 2.630 178.716 176.094 -0.012 0.000 1.047 95 V CA 1.816 64.092 62.300 -0.039 0.000 1.015 95 V CB -1.221 30.574 31.823 -0.047 0.000 0.642 95 V HN 0.536 nan 8.190 nan 0.000 0.446 96 A N -1.135 121.515 122.820 -0.284 0.000 1.855 96 A HA -0.186 4.133 4.320 -0.001 0.000 0.215 96 A C 2.087 179.458 177.584 -0.356 0.000 1.191 96 A CA 1.849 53.556 52.037 -0.551 0.000 0.613 96 A CB -0.755 17.417 19.000 -1.380 0.000 0.829 96 A HN 0.539 nan 8.150 nan 0.000 0.442 97 Y N -0.553 119.526 120.300 -0.369 0.000 2.184 97 Y HA -0.134 4.415 4.550 -0.001 0.000 0.290 97 Y C 2.812 178.726 175.900 0.024 0.000 1.129 97 Y CA 1.898 59.880 58.100 -0.196 0.000 1.144 97 Y CB -0.327 38.021 38.460 -0.186 0.000 0.995 97 Y HN 0.295 nan 8.280 nan 0.000 0.513 98 Q N -0.834 119.047 119.800 0.136 0.000 2.134 98 Q HA 0.097 4.437 4.340 -0.001 0.000 0.195 98 Q C 2.543 178.576 176.000 0.055 0.000 0.958 98 Q CA 1.218 57.094 55.803 0.122 0.000 0.840 98 Q CB -0.883 27.888 28.738 0.054 0.000 0.918 98 Q HN 0.431 nan 8.270 nan 0.000 0.467 99 G N -0.539 108.274 108.800 0.022 0.000 2.484 99 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.215 99 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.215 99 G C 1.055 175.883 174.900 -0.120 0.000 1.219 99 G CA 0.768 45.838 45.100 -0.049 0.000 0.791 99 G HN 0.291 nan 8.290 nan 0.000 0.550 100 F N 0.883 120.741 119.950 -0.153 0.000 2.188 100 F HA 0.189 4.716 4.527 -0.001 0.000 0.289 100 F C 3.030 178.734 175.800 -0.161 0.000 1.082 100 F CA 0.584 58.483 58.000 -0.167 0.000 1.282 100 F CB -0.587 38.271 39.000 -0.237 0.000 1.060 100 F HN 0.198 nan 8.300 nan 0.000 0.493 101 G N 0.337 109.106 108.800 -0.051 0.000 2.469 101 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.219 101 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.219 101 G C 1.710 176.786 174.900 0.294 0.000 1.150 101 G CA 0.810 45.789 45.100 -0.202 0.000 0.763 101 G HN 0.093 nan 8.290 nan 0.000 0.561 102 R N -0.442 120.227 120.500 0.282 0.000 2.290 102 R HA 0.101 4.441 4.340 -0.001 0.000 0.197 102 R C 0.890 177.245 176.300 0.092 0.000 0.913 102 R CA 0.280 56.522 56.100 0.237 0.000 1.040 102 R CB -0.706 29.723 30.300 0.214 0.000 0.992 102 R HN 0.409 nan 8.270 nan 0.000 0.500 103 N N 0.482 119.198 118.700 0.027 0.000 2.780 103 N HA -0.160 4.579 4.740 -0.001 0.000 0.248 103 N C -0.043 175.419 175.510 -0.079 0.000 1.102 103 N CA 0.270 53.284 53.050 -0.060 0.000 0.697 103 N CB -1.442 37.026 38.487 -0.033 0.000 1.028 103 N HN 0.263 nan 8.380 nan 0.000 0.554 104 L N -0.561 120.615 121.223 -0.077 0.000 2.591 104 L HA 0.293 4.633 4.340 -0.001 0.000 0.228 104 L C 1.291 178.089 176.870 -0.119 0.000 1.133 104 L CA 0.537 55.328 54.840 -0.082 0.000 0.880 104 L CB -0.500 41.517 42.059 -0.070 0.000 1.033 104 L HN 0.556 nan 8.230 nan 0.000 0.450 105 G N 0.655 109.342 108.800 -0.188 0.000 3.209 105 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.686 105 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.686 105 G C 0.193 174.957 174.900 -0.227 0.000 1.065 105 G CA -0.182 44.785 45.100 -0.222 0.000 0.812 105 G HN 0.088 nan 8.290 nan 0.000 0.573 106 K N 0.734 120.944 120.400 -0.318 0.000 2.026 106 K HA -0.121 4.199 4.320 -0.001 0.000 0.208 106 K C 2.160 178.712 176.600 -0.081 0.000 1.048 106 K CA 1.920 58.094 56.287 -0.188 0.000 0.929 106 K CB -0.074 32.330 32.500 -0.160 0.000 0.713 106 K HN 0.672 nan 8.250 nan 0.000 0.439 107 E N 0.334 120.487 120.200 -0.078 0.000 2.106 107 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 107 E C 1.953 178.533 176.600 -0.034 0.000 0.984 107 E CA 0.864 57.241 56.400 -0.039 0.000 0.806 107 E CB 0.100 29.780 29.700 -0.034 0.000 0.750 107 E HN 0.210 nan 8.360 nan 0.000 0.458 108 I N 0.937 121.476 120.570 -0.052 0.000 2.076 108 I HA -0.250 3.919 4.170 -0.001 0.000 0.237 108 I C 2.547 178.645 176.117 -0.031 0.000 1.059 108 I CA 0.922 62.197 61.300 -0.041 0.000 1.317 108 I CB -1.529 36.436 38.000 -0.059 0.000 1.037 108 I HN 0.096 nan 8.210 nan 0.000 0.398 109 V N 0.949 120.834 119.914 -0.048 0.000 2.282 109 V HA -0.285 3.834 4.120 -0.001 0.000 0.249 109 V C 2.551 178.634 176.094 -0.019 0.000 1.057 109 V CA 1.874 64.150 62.300 -0.040 0.000 1.032 109 V CB -0.825 30.968 31.823 -0.049 0.000 0.645 109 V HN 0.432 nan 8.190 nan 0.000 0.447 110 E N -0.267 119.922 120.200 -0.018 0.000 2.097 110 E HA -0.272 4.077 4.350 -0.001 0.000 0.196 110 E C 2.288 178.902 176.600 0.023 0.000 1.000 110 E CA 1.729 58.126 56.400 -0.004 0.000 0.804 110 E CB -0.123 29.576 29.700 -0.002 0.000 0.740 110 E HN 0.715 nan 8.360 nan 0.000 0.454 111 E N 0.316 120.533 120.200 0.028 0.000 2.072 111 E HA -0.135 4.214 4.350 -0.001 0.000 0.190 111 E C 2.251 178.908 176.600 0.094 0.000 0.982 111 E CA 0.564 56.995 56.400 0.052 0.000 0.803 111 E CB -0.001 29.717 29.700 0.029 0.000 0.755 111 E HN 0.228 nan 8.360 nan 0.000 0.453 112 L N 1.285 122.561 121.223 0.087 0.000 2.017 112 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 112 L C 2.221 179.193 176.870 0.169 0.000 1.073 112 L CA 0.755 55.692 54.840 0.161 0.000 0.745 112 L CB -0.520 41.619 42.059 0.134 0.000 0.894 112 L HN 0.142 nan 8.230 nan 0.000 0.432 113 N N 0.041 118.785 118.700 0.073 0.000 2.094 113 N HA -0.257 4.482 4.740 -0.001 0.000 0.191 113 N C 1.580 177.114 175.510 0.039 0.000 1.023 113 N CA 1.718 54.776 53.050 0.014 0.000 0.857 113 N CB -0.455 37.998 38.487 -0.057 0.000 1.013 113 N HN 0.422 nan 8.380 nan 0.000 0.426 114 D N 0.076 120.523 120.400 0.079 0.000 2.092 114 D HA -0.191 4.449 4.640 -0.001 0.000 0.193 114 D C 1.917 178.293 176.300 0.127 0.000 0.994 114 D CA 0.785 54.842 54.000 0.095 0.000 0.828 114 D CB -0.269 40.594 40.800 0.105 0.000 0.963 114 D HN 0.167 nan 8.370 nan 0.000 0.450 115 F N 1.664 121.629 119.950 0.025 0.000 2.095 115 F HA -0.112 4.415 4.527 -0.001 0.000 0.298 115 F C 2.273 178.091 175.800 0.031 0.000 1.104 115 F CA 2.029 60.046 58.000 0.029 0.000 1.232 115 F CB -0.560 38.462 39.000 0.037 0.000 0.987 115 F HN 0.037 nan 8.300 nan 0.000 0.475 116 A N -0.973 121.850 122.820 0.004 0.000 2.014 116 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 116 A C 1.949 179.475 177.584 -0.097 0.000 1.163 116 A CA 1.768 53.746 52.037 -0.098 0.000 0.652 116 A CB -1.264 17.768 19.000 0.053 0.000 0.808 116 A HN 0.494 nan 8.150 nan 0.000 0.449 117 T N -4.548 109.977 114.554 -0.048 0.000 3.092 117 T HA 0.197 4.546 4.350 -0.001 0.000 0.258 117 T C -0.088 174.609 174.700 -0.004 0.000 1.031 117 T CA 0.448 62.547 62.100 -0.002 0.000 0.925 117 T CB -0.132 68.763 68.868 0.045 0.000 1.036 117 T HN 0.344 nan 8.240 nan 0.000 0.544 118 D N 1.909 122.279 120.400 -0.049 0.000 2.689 118 D HA -0.154 4.486 4.640 -0.001 0.000 0.237 118 D C 1.138 177.446 176.300 0.013 0.000 1.148 118 D CA 1.270 55.248 54.000 -0.035 0.000 0.656 118 D CB -1.702 39.063 40.800 -0.059 0.000 1.050 118 D HN 0.985 nan 8.370 nan 0.000 0.426 119 G N -0.170 108.656 108.800 0.043 0.000 2.341 119 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.292 119 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.292 119 G C 0.152 175.102 174.900 0.083 0.000 1.021 119 G CA 0.373 45.512 45.100 0.066 0.000 0.905 119 G HN 0.469 nan 8.290 nan 0.000 0.508 120 L N 0.652 121.943 121.223 0.114 0.000 2.268 120 L HA 0.689 5.029 4.340 -0.001 0.000 0.289 120 L C 0.030 177.073 176.870 0.289 0.000 1.064 120 L CA -0.934 53.984 54.840 0.131 0.000 0.824 120 L CB 0.670 42.763 42.059 0.057 0.000 1.202 120 L HN 0.118 nan 8.230 nan 0.000 0.433 121 I N 7.275 127.992 120.570 0.246 0.000 2.359 121 I HA 0.438 4.607 4.170 -0.001 0.000 0.294 121 I C -1.881 174.434 176.117 0.331 0.000 0.987 121 I CA -2.045 59.431 61.300 0.293 0.000 1.225 121 I CB 0.921 39.026 38.000 0.176 0.000 1.366 121 I HN 0.503 nan 8.210 nan 0.000 0.466 122 P HA 0.105 nan 4.420 nan 0.000 0.269 122 P C -0.029 177.257 177.300 -0.024 0.000 1.209 122 P CA -0.117 62.977 63.100 -0.010 0.000 0.776 122 P CB 0.770 32.204 31.700 -0.443 0.000 0.876 123 D N 0.556 120.923 120.400 -0.056 0.000 2.091 123 D HA -0.015 4.624 4.640 -0.001 0.000 0.199 123 D C 0.450 176.649 176.300 -0.169 0.000 0.980 123 D CA 1.490 55.452 54.000 -0.063 0.000 0.831 123 D CB 0.010 40.791 40.800 -0.033 0.000 0.987 123 D HN 0.127 nan 8.370 nan 0.000 0.460 124 L N 0.114 121.153 121.223 -0.307 0.000 2.410 124 L HA 0.379 4.718 4.340 -0.001 0.000 0.270 124 L C -1.227 175.228 176.870 -0.692 0.000 0.983 124 L CA -0.147 54.406 54.840 -0.479 0.000 0.822 124 L CB 2.484 44.213 42.059 -0.550 0.000 1.285 124 L HN -0.262 nan 8.230 nan 0.000 0.409 125 T N 4.772 118.924 114.554 -0.669 0.000 2.879 125 T HA 0.549 4.898 4.350 -0.001 0.000 0.290 125 T C -1.041 173.288 174.700 -0.619 0.000 0.993 125 T CA -0.043 61.682 62.100 -0.625 0.000 0.975 125 T CB 0.638 69.332 68.868 -0.290 0.000 0.981 125 T HN 0.201 nan 8.240 nan 0.000 0.439 126 F N 3.140 122.814 119.950 -0.460 0.000 2.361 126 F HA 0.381 4.908 4.527 -0.001 0.000 0.364 126 F C -0.104 175.603 175.800 -0.156 0.000 1.120 126 F CA -1.522 56.276 58.000 -0.337 0.000 1.102 126 F CB 0.527 39.229 39.000 -0.496 0.000 1.183 126 F HN 0.532 nan 8.300 nan 0.000 0.476 127 Y N 5.219 125.504 120.300 -0.026 0.000 2.425 127 Y HA 0.533 5.083 4.550 -0.001 0.000 0.347 127 Y C -0.480 175.357 175.900 -0.105 0.000 0.976 127 Y CA -1.653 56.363 58.100 -0.139 0.000 1.190 127 Y CB 0.333 38.682 38.460 -0.186 0.000 1.136 127 Y HN 0.465 nan 8.280 nan 0.000 0.517 128 I N 6.958 127.160 120.570 -0.613 0.000 2.291 128 I HA 0.139 4.308 4.170 -0.001 0.000 0.290 128 I C -0.057 175.558 176.117 -0.836 0.000 1.050 128 I CA -0.319 60.642 61.300 -0.563 0.000 1.245 128 I CB 0.401 38.269 38.000 -0.220 0.000 1.405 128 I HN 0.554 nan 8.210 nan 0.000 0.478 129 D N 5.880 125.758 120.400 -0.869 0.000 2.225 129 D HA 0.561 5.200 4.640 -0.001 0.000 0.249 129 D C -0.988 175.172 176.300 -0.233 0.000 1.052 129 D CA -0.057 53.605 54.000 -0.563 0.000 0.909 129 D CB 2.325 42.891 40.800 -0.390 0.000 1.186 129 D HN 0.274 nan 8.370 nan 0.000 0.431 130 V N 2.554 122.401 119.914 -0.111 0.000 3.225 130 V HA 0.214 4.333 4.120 -0.001 0.000 0.293 130 V C -1.315 174.771 176.094 -0.013 0.000 1.405 130 V CA -0.858 61.408 62.300 -0.057 0.000 1.038 130 V CB 2.167 33.959 31.823 -0.051 0.000 1.123 130 V HN 0.746 nan 8.190 nan 0.000 0.447 131 D N 3.082 123.478 120.400 -0.005 0.000 2.371 131 D HA 0.153 4.792 4.640 -0.001 0.000 0.242 131 D C 1.175 177.487 176.300 0.019 0.000 1.218 131 D CA -0.040 53.965 54.000 0.009 0.000 0.945 131 D CB 1.760 42.563 40.800 0.006 0.000 1.137 131 D HN 0.270 nan 8.370 nan 0.000 0.464 132 V N 0.590 120.520 119.914 0.026 0.000 2.307 132 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 132 V C 2.650 178.768 176.094 0.040 0.000 1.045 132 V CA 2.279 64.602 62.300 0.039 0.000 1.024 132 V CB -0.985 30.863 31.823 0.041 0.000 0.651 132 V HN 0.757 nan 8.190 nan 0.000 0.449 133 E N 0.005 120.224 120.200 0.031 0.000 2.085 133 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 133 E C 2.163 178.779 176.600 0.026 0.000 0.994 133 E CA 1.945 58.362 56.400 0.029 0.000 0.801 133 E CB -0.174 29.539 29.700 0.022 0.000 0.743 133 E HN 0.601 nan 8.360 nan 0.000 0.453 134 T N 0.467 115.033 114.554 0.019 0.000 2.708 134 T HA -0.140 4.210 4.350 -0.001 0.000 0.266 134 T C 1.842 176.554 174.700 0.019 0.000 1.037 134 T CA 1.402 63.510 62.100 0.013 0.000 1.146 134 T CB -0.380 68.490 68.868 0.003 0.000 0.865 134 T HN 0.385 nan 8.240 nan 0.000 0.435 135 A N 1.421 124.257 122.820 0.027 0.000 1.883 135 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 135 A C 2.312 179.926 177.584 0.050 0.000 1.186 135 A CA 1.319 53.380 52.037 0.039 0.000 0.624 135 A CB -0.939 18.094 19.000 0.055 0.000 0.822 135 A HN 0.490 nan 8.150 nan 0.000 0.444 136 L N -0.640 120.616 121.223 0.055 0.000 2.079 136 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 136 L C 2.628 179.525 176.870 0.044 0.000 1.081 136 L CA 1.968 56.843 54.840 0.059 0.000 0.752 136 L CB -0.544 41.550 42.059 0.059 0.000 0.896 136 L HN 0.501 nan 8.230 nan 0.000 0.433 137 K N 0.594 121.014 120.400 0.033 0.000 2.032 137 K HA -0.145 4.174 4.320 -0.001 0.000 0.209 137 K C 1.187 177.801 176.600 0.024 0.000 1.048 137 K CA 0.977 57.279 56.287 0.025 0.000 0.927 137 K CB 0.131 32.642 32.500 0.018 0.000 0.712 137 K HN 0.209 nan 8.250 nan 0.000 0.441 144 R N -0.966 119.455 120.500 -0.131 0.000 2.249 144 R HA 0.043 4.382 4.340 -0.001 0.000 0.230 144 R C -0.142 175.933 176.300 -0.374 0.000 1.121 144 R CA 1.278 57.194 56.100 -0.307 0.000 0.997 144 R CB -0.673 29.336 30.300 -0.483 0.000 0.867 144 R HN 0.421 nan 8.270 nan 0.000 0.465 145 F N 1.477 121.465 119.950 0.063 0.000 2.692 145 F HA 0.263 4.789 4.527 -0.001 0.000 0.303 145 F C -0.071 175.921 175.800 0.320 0.000 1.114 145 F CA -0.114 57.980 58.000 0.158 0.000 1.361 145 F CB 0.335 39.568 39.000 0.389 0.000 1.063 145 F HN 0.014 nan 8.300 nan 0.000 0.550 146 E N 1.046 121.424 120.200 0.297 0.000 2.916 146 E HA 0.236 4.585 4.350 -0.001 0.000 0.217 146 E C -0.507 176.205 176.600 0.187 0.000 1.100 146 E CA -0.260 56.311 56.400 0.286 0.000 0.891 146 E CB 0.527 30.362 29.700 0.225 0.000 1.311 146 E HN 0.178 nan 8.360 nan 0.000 0.421 147 K N 1.812 122.351 120.400 0.230 0.000 2.535 147 K HA 0.361 4.680 4.320 -0.001 0.000 0.253 147 K C 0.705 177.428 176.600 0.205 0.000 0.953 147 K CA -0.672 55.709 56.287 0.156 0.000 0.863 147 K CB 1.884 34.435 32.500 0.085 0.000 1.111 147 K HN 0.153 nan 8.250 nan 0.000 0.431 148 R N 1.795 122.375 120.500 0.133 0.000 2.227 148 R HA -0.317 4.022 4.340 -0.001 0.000 0.246 148 R C 1.254 177.612 176.300 0.097 0.000 1.119 148 R CA 2.323 58.485 56.100 0.103 0.000 0.930 148 R CB -0.293 30.049 30.300 0.069 0.000 0.912 148 R HN 0.673 nan 8.270 nan 0.000 0.435 149 E N -0.213 120.047 120.200 0.100 0.000 2.097 149 E HA -0.235 4.114 4.350 -0.001 0.000 0.196 149 E C 1.853 178.517 176.600 0.106 0.000 1.000 149 E CA 1.503 57.954 56.400 0.085 0.000 0.804 149 E CB -0.377 29.373 29.700 0.084 0.000 0.740 149 E HN 0.310 nan 8.360 nan 0.000 0.454 150 F N 1.776 121.734 119.950 0.012 0.000 2.075 150 F HA -0.211 4.315 4.527 -0.001 0.000 0.297 150 F C 1.936 177.714 175.800 -0.036 0.000 1.113 150 F CA 1.212 59.215 58.000 0.006 0.000 1.218 150 F CB -0.166 38.858 39.000 0.040 0.000 0.984 150 F HN -0.072 nan 8.300 nan 0.000 0.472 151 L N 0.621 121.812 121.223 -0.053 0.000 2.042 151 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 151 L C 2.480 179.226 176.870 -0.206 0.000 1.076 151 L CA 1.637 56.356 54.840 -0.203 0.000 0.749 151 L CB -1.662 40.406 42.059 0.016 0.000 0.893 151 L HN 0.230 nan 8.230 nan 0.000 0.432 152 E N 0.085 120.228 120.200 -0.096 0.000 2.049 152 E HA -0.232 4.117 4.350 -0.001 0.000 0.198 152 E C 2.243 178.764 176.600 -0.132 0.000 1.007 152 E CA 1.149 57.506 56.400 -0.072 0.000 0.809 152 E CB -0.304 29.382 29.700 -0.024 0.000 0.749 152 E HN 0.479 nan 8.360 nan 0.000 0.450 153 R N 0.386 120.787 120.500 -0.165 0.000 2.091 153 R HA -0.115 4.224 4.340 -0.001 0.000 0.238 153 R C 2.547 178.662 176.300 -0.308 0.000 1.136 153 R CA 1.475 57.469 56.100 -0.175 0.000 0.959 153 R CB -0.628 29.583 30.300 -0.147 0.000 0.856 153 R HN 0.069 nan 8.270 nan 0.000 0.437 154 V N 0.965 120.553 119.914 -0.544 0.000 2.343 154 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 154 V C 2.511 178.321 176.094 -0.473 0.000 1.051 154 V CA 1.822 63.695 62.300 -0.710 0.000 1.036 154 V CB -0.632 30.529 31.823 -1.104 0.000 0.654 154 V HN 0.328 nan 8.190 nan 0.000 0.451 155 R N 0.114 120.469 120.500 -0.240 0.000 2.073 155 R HA -0.237 4.103 4.340 -0.001 0.000 0.234 155 R C 2.463 178.681 176.300 -0.138 0.000 1.134 155 R CA 2.144 58.219 56.100 -0.041 0.000 0.952 155 R CB -0.332 29.973 30.300 0.008 0.000 0.850 155 R HN 0.701 nan 8.270 nan 0.000 0.433 156 E N -0.729 119.361 120.200 -0.184 0.000 2.070 156 E HA -0.185 4.165 4.350 -0.001 0.000 0.197 156 E C 1.829 178.164 176.600 -0.442 0.000 1.004 156 E CA 1.597 57.879 56.400 -0.198 0.000 0.805 156 E CB -0.400 29.235 29.700 -0.108 0.000 0.744 156 E HN 0.527 nan 8.360 nan 0.000 0.451 157 G N -0.237 108.135 108.800 -0.714 0.000 2.476 157 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.218 157 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.218 157 G C 1.213 175.444 174.900 -1.115 0.000 1.164 157 G CA 1.187 45.310 45.100 -1.628 0.000 0.768 157 G HN 0.304 nan 8.290 nan 0.000 0.560 158 Y N 0.641 120.496 120.300 -0.742 0.000 2.181 158 Y HA 0.015 4.564 4.550 -0.001 0.000 0.288 158 Y C 2.846 178.327 175.900 -0.699 0.000 1.146 158 Y CA 0.865 58.489 58.100 -0.793 0.000 1.164 158 Y CB -0.396 37.391 38.460 -1.121 0.000 0.982 158 Y HN 0.083 nan 8.280 nan 0.000 0.515 159 L N -1.557 119.471 121.223 -0.325 0.000 2.093 159 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 159 L C 2.151 178.918 176.870 -0.172 0.000 1.085 159 L CA 0.684 55.421 54.840 -0.173 0.000 0.755 159 L CB -0.701 41.320 42.059 -0.063 0.000 0.904 159 L HN 0.030 nan 8.230 nan 0.000 0.435 160 V N -0.125 119.634 119.914 -0.260 0.000 2.809 160 V HA -0.214 3.906 4.120 -0.001 0.000 0.256 160 V C 2.198 178.191 176.094 -0.169 0.000 1.080 160 V CA 1.109 63.303 62.300 -0.176 0.000 1.102 160 V CB -0.113 31.617 31.823 -0.154 0.000 0.705 160 V HN 0.316 nan 8.190 nan 0.000 0.475 161 L N 0.745 121.801 121.223 -0.278 0.000 2.209 161 L HA 0.186 4.525 4.340 -0.001 0.000 0.207 161 L C 2.384 179.164 176.870 -0.149 0.000 1.094 161 L CA 1.990 56.693 54.840 -0.229 0.000 0.790 161 L CB -0.800 41.088 42.059 -0.284 0.000 0.932 161 L HN 0.176 nan 8.230 nan 0.000 0.447 162 A N -0.230 122.512 122.820 -0.130 0.000 1.930 162 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 162 A C 2.374 179.956 177.584 -0.003 0.000 1.175 162 A CA 1.431 53.441 52.037 -0.045 0.000 0.627 162 A CB -0.417 18.575 19.000 -0.012 0.000 0.815 162 A HN 0.472 nan 8.150 nan 0.000 0.443 163 R N -0.471 120.020 120.500 -0.015 0.000 2.082 163 R HA -0.105 4.234 4.340 -0.001 0.000 0.228 163 R C 2.118 178.446 176.300 0.048 0.000 1.140 163 R CA 1.283 57.391 56.100 0.014 0.000 0.920 163 R CB -0.559 29.745 30.300 0.006 0.000 0.828 163 R HN 0.490 nan 8.270 nan 0.000 0.430 164 E N 0.889 121.116 120.200 0.045 0.000 2.110 164 E HA -0.202 4.147 4.350 -0.001 0.000 0.225 164 E C 0.423 177.218 176.600 0.325 0.000 1.063 164 E CA 1.641 58.123 56.400 0.135 0.000 0.906 164 E CB -0.354 29.348 29.700 0.003 0.000 0.795 164 E HN 0.582 nan 8.360 nan 0.000 0.479 165 H N 0.018 119.085 119.070 -0.005 0.000 2.643 165 H HA 0.165 4.720 4.556 -0.001 0.000 0.259 165 H C -1.723 173.599 175.328 -0.010 0.000 1.298 165 H CA -1.647 54.398 56.048 -0.005 0.000 1.301 165 H CB 0.996 30.756 29.762 -0.004 0.000 1.422 165 H HN 0.136 nan 8.280 nan 0.000 0.521 166 P HA -0.050 nan 4.420 nan 0.000 0.257 166 P C 0.943 178.260 177.300 0.028 0.000 1.281 166 P CA 0.283 63.414 63.100 0.052 0.000 0.826 166 P CB 0.316 32.040 31.700 0.039 0.000 1.237 167 E N 1.755 121.969 120.200 0.024 0.000 2.152 167 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 167 E C 1.869 178.457 176.600 -0.020 0.000 0.983 167 E CA 0.662 57.058 56.400 -0.008 0.000 0.818 167 E CB -0.268 29.411 29.700 -0.035 0.000 0.758 167 E HN 0.337 nan 8.360 nan 0.000 0.467 168 R N 0.478 120.969 120.500 -0.015 0.000 2.507 168 R HA 0.316 4.655 4.340 -0.001 0.000 0.230 168 R C 0.746 176.982 176.300 -0.107 0.000 0.897 168 R CA -0.250 55.809 56.100 -0.070 0.000 1.006 168 R CB -0.059 30.204 30.300 -0.063 0.000 1.341 168 R HN -0.013 nan 8.270 nan 0.000 0.604 169 I N 3.162 123.707 120.570 -0.042 0.000 2.363 169 I HA 0.159 4.329 4.170 -0.001 0.000 0.292 169 I C -0.528 175.596 176.117 0.012 0.000 1.075 169 I CA -0.644 60.637 61.300 -0.031 0.000 1.333 169 I CB 1.796 39.806 38.000 0.017 0.000 1.415 169 I HN -0.112 nan 8.210 nan 0.000 0.502 170 V N 8.075 128.004 119.914 0.026 0.000 2.347 170 V HA 0.237 4.356 4.120 -0.001 0.000 0.280 170 V C 0.388 176.565 176.094 0.139 0.000 1.021 170 V CA -0.594 61.774 62.300 0.113 0.000 0.847 170 V CB 1.629 33.592 31.823 0.233 0.000 0.990 170 V HN 0.401 nan 8.190 nan 0.000 0.444 171 V N 6.799 126.763 119.914 0.084 0.000 3.003 171 V HA 0.485 4.604 4.120 -0.001 0.000 0.305 171 V C 0.103 176.164 176.094 -0.054 0.000 1.078 171 V CA -0.275 62.034 62.300 0.015 0.000 1.083 171 V CB 1.355 33.202 31.823 0.040 0.000 1.039 171 V HN 0.635 nan 8.190 nan 0.000 0.481 172 L N 1.192 122.322 121.223 -0.155 0.000 2.469 172 L HA 0.532 4.872 4.340 -0.001 0.000 0.256 172 L C -1.549 175.216 176.870 -0.174 0.000 1.006 172 L CA -0.859 53.894 54.840 -0.146 0.000 0.832 172 L CB 2.450 44.413 42.059 -0.160 0.000 1.421 172 L HN 0.465 nan 8.230 nan 0.000 0.410 173 D N 1.327 121.652 120.400 -0.125 0.000 2.499 173 D HA 0.225 4.865 4.640 -0.001 0.000 0.225 173 D C 1.130 177.368 176.300 -0.103 0.000 1.124 173 D CA -0.149 53.784 54.000 -0.112 0.000 0.938 173 D CB 1.540 42.295 40.800 -0.074 0.000 1.014 173 D HN 0.754 nan 8.370 nan 0.000 0.517 174 G N 1.390 110.114 108.800 -0.125 0.000 2.527 174 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.219 174 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.219 174 G C 1.260 176.120 174.900 -0.066 0.000 1.117 174 G CA 0.411 45.452 45.100 -0.098 0.000 0.759 174 G HN 0.314 nan 8.290 nan 0.000 0.556 175 K N -0.154 120.210 120.400 -0.060 0.000 2.486 175 K HA 0.101 4.421 4.320 -0.001 0.000 0.194 175 K C 1.552 178.131 176.600 -0.036 0.000 1.033 175 K CA -0.013 56.249 56.287 -0.041 0.000 1.004 175 K CB 0.177 32.655 32.500 -0.036 0.000 0.798 175 K HN 0.294 nan 8.250 nan 0.000 0.495 176 R N 0.675 121.149 120.500 -0.043 0.000 2.542 176 R HA 0.163 4.503 4.340 -0.001 0.000 0.227 176 R C 0.472 176.753 176.300 -0.031 0.000 1.257 176 R CA -0.292 55.787 56.100 -0.036 0.000 1.053 176 R CB 0.254 30.529 30.300 -0.042 0.000 1.463 176 R HN 0.002 nan 8.270 nan 0.000 0.550 177 S N -0.481 115.203 115.700 -0.026 0.000 2.586 177 S HA 0.190 4.659 4.470 -0.001 0.000 0.274 177 S C 1.447 176.037 174.600 -0.018 0.000 1.281 177 S CA -0.743 57.445 58.200 -0.020 0.000 1.035 177 S CB 0.661 63.852 63.200 -0.015 0.000 0.962 177 S HN 0.526 nan 8.310 nan 0.000 0.512 178 I N 1.473 122.036 120.570 -0.012 0.000 2.264 178 I HA -0.208 3.961 4.170 -0.001 0.000 0.248 178 I C 2.710 178.844 176.117 0.029 0.000 1.111 178 I CA 1.660 62.957 61.300 -0.005 0.000 1.382 178 I CB -0.434 37.564 38.000 -0.003 0.000 1.060 178 I HN 0.833 nan 8.210 nan 0.000 0.418 179 E N 1.120 121.335 120.200 0.025 0.000 2.112 179 E HA -0.249 4.101 4.350 -0.001 0.000 0.190 179 E C 1.813 178.420 176.600 0.012 0.000 0.979 179 E CA 1.086 57.504 56.400 0.030 0.000 0.814 179 E CB -0.408 29.290 29.700 -0.004 0.000 0.762 179 E HN 0.439 nan 8.360 nan 0.000 0.460 180 E N 1.566 121.762 120.200 -0.006 0.000 2.023 180 E HA -0.155 4.194 4.350 -0.001 0.000 0.196 180 E C 2.139 178.724 176.600 -0.024 0.000 1.003 180 E CA 1.354 57.742 56.400 -0.020 0.000 0.809 180 E CB -0.253 29.431 29.700 -0.026 0.000 0.755 180 E HN 0.209 nan 8.360 nan 0.000 0.449 181 I N 1.092 121.644 120.570 -0.030 0.000 2.091 181 I HA -0.292 3.878 4.170 -0.001 0.000 0.239 181 I C 2.471 178.560 176.117 -0.046 0.000 1.061 181 I CA 1.777 63.040 61.300 -0.062 0.000 1.317 181 I CB -1.797 36.156 38.000 -0.078 0.000 1.031 181 I HN 0.390 nan 8.210 nan 0.000 0.401 182 H N 2.356 121.353 119.070 -0.123 0.000 2.267 182 H HA -0.204 4.351 4.556 -0.001 0.000 0.291 182 H C 2.436 177.681 175.328 -0.139 0.000 1.094 182 H CA 2.279 58.249 56.048 -0.130 0.000 1.227 182 H CB -0.211 29.502 29.762 -0.082 0.000 1.351 182 H HN 0.266 nan 8.280 nan 0.000 0.483 183 R N -0.035 120.487 120.500 0.036 0.000 2.113 183 R HA -0.171 4.169 4.340 -0.001 0.000 0.244 183 R C 2.136 178.410 176.300 -0.042 0.000 1.142 183 R CA 1.914 57.988 56.100 -0.044 0.000 0.953 183 R CB -0.396 29.872 30.300 -0.053 0.000 0.860 183 R HN 0.443 nan 8.270 nan 0.000 0.438 184 D N -0.030 120.332 120.400 -0.063 0.000 2.190 184 D HA -0.154 4.485 4.640 -0.001 0.000 0.200 184 D C 1.909 178.115 176.300 -0.156 0.000 0.992 184 D CA 1.557 55.501 54.000 -0.093 0.000 0.854 184 D CB -0.047 40.688 40.800 -0.107 0.000 0.936 184 D HN 0.275 nan 8.370 nan 0.000 0.462 185 V N -1.900 117.858 119.914 -0.261 0.000 2.535 185 V HA -0.090 4.029 4.120 -0.001 0.000 0.246 185 V C 2.122 178.118 176.094 -0.165 0.000 1.045 185 V CA 0.657 62.669 62.300 -0.480 0.000 1.058 185 V CB -0.678 30.613 31.823 -0.887 0.000 0.689 185 V HN 0.061 nan 8.190 nan 0.000 0.461 186 V N 1.021 120.880 119.914 -0.092 0.000 2.439 186 V HA -0.301 3.818 4.120 -0.001 0.000 0.253 186 V C 2.956 179.011 176.094 -0.065 0.000 1.074 186 V CA 2.718 64.935 62.300 -0.139 0.000 1.076 186 V CB -1.144 30.613 31.823 -0.109 0.000 0.664 186 V HN 0.558 nan 8.190 nan 0.000 0.461 187 R N -0.139 120.351 120.500 -0.016 0.000 2.103 187 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 187 R C 1.292 177.619 176.300 0.046 0.000 1.132 187 R CA 1.319 57.431 56.100 0.021 0.000 0.925 187 R CB -0.294 30.016 30.300 0.017 0.000 0.842 187 R HN 0.486 nan 8.270 nan 0.000 0.430 188 E N 0.000 120.247 120.200 0.078 0.000 2.725 188 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 188 E CA 0.000 56.455 56.400 0.092 0.000 0.976 188 E CB 0.000 29.786 29.700 0.143 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440