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 3b2u_1_N DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVKPSQTLSL TcTVSGGSIS SGDYYWSWIR QPPGKGLEWI DATA SEQUENCE GYIYYSGSTD YNPSLKSRVT MSVDTSKNQF SLKVNSVTAA DTAVYYcARV DATA SEQUENCE SIFGVGTFDY WGQGTLVTVS SASTKGPSVF PLAPSXXXXX GGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE PKS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.945 176.000 -0.091 0.000 1.003 1 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 1 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 2 V N 2.283 122.057 119.914 -0.233 0.000 2.475 2 V HA 0.019 4.139 4.120 -0.001 0.000 0.292 2 V C 0.054 175.985 176.094 -0.271 0.000 1.003 2 V CA 0.942 63.014 62.300 -0.380 0.000 1.120 2 V CB 0.685 31.993 31.823 -0.858 0.000 0.937 2 V HN 0.413 nan 8.190 nan 0.000 0.476 3 Q N 4.410 124.145 119.800 -0.108 0.000 2.397 3 Q HA 0.762 5.102 4.340 -0.001 0.000 0.275 3 Q C -1.566 174.452 176.000 0.030 0.000 1.090 3 Q CA -0.827 54.978 55.803 0.004 0.000 0.809 3 Q CB 2.400 31.150 28.738 0.020 0.000 1.362 3 Q HN 0.690 nan 8.270 nan 0.000 0.431 4 L N 1.481 122.754 121.223 0.084 0.000 2.388 4 L HA 0.620 4.960 4.340 -0.001 0.000 0.264 4 L C -0.952 175.953 176.870 0.058 0.000 0.998 4 L CA -0.808 54.075 54.840 0.072 0.000 0.817 4 L CB 2.296 44.432 42.059 0.129 0.000 1.338 4 L HN 0.568 nan 8.230 nan 0.000 0.414 5 Q N 1.740 121.545 119.800 0.009 0.000 2.263 5 Q HA 0.326 4.665 4.340 -0.001 0.000 0.262 5 Q C -1.448 174.548 176.000 -0.006 0.000 0.984 5 Q CA -0.660 55.154 55.803 0.017 0.000 0.813 5 Q CB 2.572 31.322 28.738 0.018 0.000 1.299 5 Q HN 0.616 nan 8.270 nan 0.000 0.428 6 E N 1.152 121.369 120.200 0.029 0.000 2.373 6 E HA 0.341 4.690 4.350 -0.001 0.000 0.267 6 E C -0.731 175.900 176.600 0.050 0.000 1.032 6 E CA 0.213 56.655 56.400 0.070 0.000 0.889 6 E CB 1.187 30.970 29.700 0.138 0.000 0.984 6 E HN 0.561 nan 8.360 nan 0.000 0.425 7 S N 0.500 116.229 115.700 0.049 0.000 2.607 7 S HA 0.932 5.402 4.470 -0.001 0.000 0.273 7 S C -0.200 174.399 174.600 -0.003 0.000 1.148 7 S CA -0.432 57.778 58.200 0.016 0.000 0.833 7 S CB 2.098 65.298 63.200 -0.001 0.000 1.130 7 S HN 0.868 nan 8.310 nan 0.000 0.470 8 G N 0.536 109.321 108.800 -0.025 0.000 2.345 8 G HA2 0.449 4.409 3.960 -0.001 0.000 0.310 8 G HA3 0.449 4.409 3.960 -0.001 0.000 0.310 8 G C -3.575 171.291 174.900 -0.055 0.000 1.476 8 G CA -0.871 44.197 45.100 -0.053 0.000 0.978 8 G HN 0.755 nan 8.290 nan 0.000 0.656 9 P HA 0.378 nan 4.420 nan 0.000 0.271 9 P C 0.977 178.244 177.300 -0.055 0.000 1.220 9 P CA 0.495 63.565 63.100 -0.050 0.000 0.768 9 P CB 1.132 32.804 31.700 -0.048 0.000 0.848 10 G N 1.711 110.490 108.800 -0.035 0.000 2.985 10 G HA2 0.231 4.190 3.960 -0.001 0.000 0.209 10 G HA3 0.231 4.190 3.960 -0.001 0.000 0.209 10 G C -0.261 174.636 174.900 -0.005 0.000 1.165 10 G CA 0.174 45.258 45.100 -0.027 0.000 0.776 10 G HN 0.454 nan 8.290 nan 0.000 0.541 11 L N 0.692 121.919 121.223 0.007 0.000 2.439 11 L HA 0.705 5.045 4.340 -0.001 0.000 0.270 11 L C -1.263 175.626 176.870 0.030 0.000 0.972 11 L CA -0.890 53.981 54.840 0.051 0.000 0.836 11 L CB 2.383 44.505 42.059 0.104 0.000 1.255 11 L HN -0.166 nan 8.230 nan 0.000 0.404 12 V N 4.414 124.344 119.914 0.028 0.000 2.656 12 V HA 0.491 4.610 4.120 -0.001 0.000 0.307 12 V C -0.154 175.949 176.094 0.015 0.000 1.051 12 V CA -0.962 61.339 62.300 0.002 0.000 0.893 12 V CB 1.962 33.761 31.823 -0.039 0.000 0.999 12 V HN 0.660 nan 8.190 nan 0.000 0.426 13 K N 4.947 125.348 120.400 0.001 0.000 2.350 13 K HA 0.301 4.621 4.320 -0.001 0.000 0.279 13 K C -2.431 174.160 176.600 -0.015 0.000 1.027 13 K CA -1.393 54.889 56.287 -0.008 0.000 0.969 13 K CB 0.499 32.988 32.500 -0.017 0.000 0.954 13 K HN 0.396 nan 8.250 nan 0.000 0.474 14 P HA -0.187 nan 4.420 nan 0.000 0.263 14 P C 0.311 177.597 177.300 -0.022 0.000 1.168 14 P CA 0.838 63.928 63.100 -0.017 0.000 0.759 14 P CB 0.625 32.314 31.700 -0.019 0.000 0.782 15 S N -0.259 115.428 115.700 -0.022 0.000 2.596 15 S HA -0.182 4.287 4.470 -0.001 0.000 0.260 15 S C 0.461 175.043 174.600 -0.031 0.000 1.282 15 S CA 0.822 59.007 58.200 -0.025 0.000 1.357 15 S CB -1.641 61.546 63.200 -0.023 0.000 1.674 15 S HN 0.540 nan 8.310 nan 0.000 0.641 16 Q N 1.079 120.859 119.800 -0.034 0.000 2.239 16 Q HA 0.617 4.957 4.340 -0.001 0.000 0.193 16 Q C -0.008 175.959 176.000 -0.054 0.000 1.004 16 Q CA 0.001 55.779 55.803 -0.041 0.000 1.040 16 Q CB 0.398 29.113 28.738 -0.038 0.000 1.149 16 Q HN 0.475 nan 8.270 nan 0.000 0.535 17 T N 1.268 115.783 114.554 -0.065 0.000 2.829 17 T HA 0.482 4.832 4.350 -0.001 0.000 0.282 17 T C -0.326 174.306 174.700 -0.113 0.000 0.990 17 T CA -0.540 61.506 62.100 -0.089 0.000 1.028 17 T CB 0.570 69.386 68.868 -0.088 0.000 0.951 17 T HN 0.310 nan 8.240 nan 0.000 0.460 18 L N 3.627 124.759 121.223 -0.153 0.000 2.289 18 L HA 0.668 5.008 4.340 -0.001 0.000 0.285 18 L C -0.373 176.344 176.870 -0.254 0.000 1.049 18 L CA -0.217 54.493 54.840 -0.217 0.000 0.804 18 L CB 0.704 42.591 42.059 -0.287 0.000 1.195 18 L HN 0.796 nan 8.230 nan 0.000 0.428 19 S N 5.473 121.025 115.700 -0.247 0.000 2.548 19 S HA 0.774 5.244 4.470 -0.001 0.000 0.276 19 S C -0.983 173.462 174.600 -0.257 0.000 1.129 19 S CA -0.876 57.170 58.200 -0.257 0.000 0.931 19 S CB 1.688 64.783 63.200 -0.175 0.000 1.068 19 S HN 0.571 nan 8.310 nan 0.000 0.480 20 L N 1.754 122.786 121.223 -0.318 0.000 2.376 20 L HA 0.859 5.198 4.340 -0.001 0.000 0.258 20 L C -0.130 176.668 176.870 -0.120 0.000 1.013 20 L CA -0.810 53.895 54.840 -0.226 0.000 0.822 20 L CB 2.631 44.518 42.059 -0.286 0.000 1.388 20 L HN 0.941 nan 8.230 nan 0.000 0.413 21 T N -1.880 112.678 114.554 0.007 0.000 2.916 21 T HA 0.569 4.918 4.350 -0.001 0.000 0.292 21 T C -1.109 173.616 174.700 0.040 0.000 1.055 21 T CA -0.677 61.443 62.100 0.034 0.000 1.009 21 T CB 1.887 70.741 68.868 -0.023 0.000 1.118 21 T HN 0.704 nan 8.240 nan 0.000 0.497 22 c N 2.856 121.351 118.600 -0.175 0.000 2.369 22 c HA 0.776 5.346 4.570 -0.001 0.000 0.322 22 c C 0.054 173.981 174.090 -0.271 0.000 1.258 22 c CA -0.121 56.006 56.329 -0.336 0.000 1.487 22 c CB 0.095 42.104 42.510 -0.835 0.000 2.165 22 c HN 1.035 nan 8.230 nan 0.000 0.483 23 T N 5.334 119.804 114.554 -0.140 0.000 2.767 23 T HA 0.510 4.860 4.350 -0.001 0.000 0.284 23 T C -0.348 174.304 174.700 -0.080 0.000 0.973 23 T CA -0.259 61.784 62.100 -0.095 0.000 0.996 23 T CB 1.193 70.027 68.868 -0.056 0.000 0.927 23 T HN 0.582 nan 8.240 nan 0.000 0.456 24 V N 3.861 123.714 119.914 -0.101 0.000 2.513 24 V HA 0.739 4.859 4.120 -0.001 0.000 0.299 24 V C 0.136 176.177 176.094 -0.088 0.000 1.035 24 V CA -0.652 61.583 62.300 -0.109 0.000 0.889 24 V CB 1.737 33.406 31.823 -0.256 0.000 0.988 24 V HN 1.088 nan 8.190 nan 0.000 0.440 25 S N 1.948 117.609 115.700 -0.065 0.000 2.627 25 S HA 0.825 5.294 4.470 -0.001 0.000 0.283 25 S C 0.583 175.145 174.600 -0.063 0.000 1.127 25 S CA -0.053 58.114 58.200 -0.054 0.000 0.863 25 S CB 1.855 65.034 63.200 -0.035 0.000 1.121 25 S HN 2.140 nan 8.310 nan 0.000 0.479 26 G N -0.616 108.154 108.800 -0.051 0.000 2.162 26 G HA2 0.300 4.260 3.960 -0.001 0.000 0.260 26 G HA3 0.300 4.260 3.960 -0.001 0.000 0.260 26 G C 0.540 175.407 174.900 -0.056 0.000 0.976 26 G CA 0.011 45.078 45.100 -0.055 0.000 0.655 26 G HN 2.096 nan 8.290 nan 0.000 0.533 27 G N -1.419 107.355 108.800 -0.045 0.000 2.476 27 G HA2 0.587 4.547 3.960 -0.001 0.000 0.309 27 G HA3 0.587 4.547 3.960 -0.001 0.000 0.309 27 G C -0.482 174.418 174.900 -0.001 0.000 1.575 27 G CA 0.769 45.858 45.100 -0.017 0.000 0.913 27 G HN 1.382 nan 8.290 nan 0.000 0.623 28 S N 0.945 116.667 115.700 0.036 0.000 2.562 28 S HA 0.169 4.639 4.470 -0.001 0.000 0.281 28 S C 1.568 176.215 174.600 0.079 0.000 1.333 28 S CA -0.368 57.854 58.200 0.036 0.000 1.052 28 S CB 0.508 63.738 63.200 0.050 0.000 0.884 28 S HN 0.620 nan 8.310 nan 0.000 0.506 29 I N 3.866 124.425 120.570 -0.019 0.000 2.928 29 I HA -0.015 4.154 4.170 -0.001 0.000 0.266 29 I C 0.753 176.975 176.117 0.175 0.000 1.234 29 I CA 0.617 61.868 61.300 -0.081 0.000 1.483 29 I CB 0.029 37.818 38.000 -0.352 0.000 1.097 29 I HN 0.534 nan 8.210 nan 0.000 0.455 30 S N 0.269 116.049 115.700 0.134 0.000 2.596 30 S HA 0.148 4.618 4.470 -0.001 0.000 0.248 30 S C 0.240 174.840 174.600 0.000 0.000 1.162 30 S CA -0.175 58.111 58.200 0.144 0.000 1.185 30 S CB -0.113 63.176 63.200 0.148 0.000 0.833 30 S HN 0.291 nan 8.310 nan 0.000 0.472 31 S N 0.645 116.344 115.700 -0.001 0.000 2.541 31 S HA 0.518 4.988 4.470 -0.001 0.000 0.283 31 S C 1.337 175.507 174.600 -0.716 0.000 1.196 31 S CA -0.619 57.464 58.200 -0.194 0.000 1.062 31 S CB 1.102 64.400 63.200 0.164 0.000 1.009 31 S HN 0.500 nan 8.310 nan 0.000 0.502 32 G N 2.137 110.341 108.800 -0.994 0.000 2.848 32 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.208 32 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.208 32 G C 0.505 175.274 174.900 -0.220 0.000 1.152 32 G CA 0.038 44.591 45.100 -0.911 0.000 0.789 32 G HN 0.713 nan 8.290 nan 0.000 0.531 33 D N -0.690 119.469 120.400 -0.402 0.000 2.349 33 D HA 0.138 4.778 4.640 -0.001 0.000 0.215 33 D C -0.335 175.293 176.300 -1.120 0.000 1.016 33 D CA 0.381 53.982 54.000 -0.665 0.000 0.870 33 D CB 0.211 40.405 40.800 -1.009 0.000 0.917 33 D HN 0.436 nan 8.370 nan 0.000 0.524 34 Y N -1.193 118.891 120.300 -0.360 0.000 2.504 34 Y HA 0.366 4.916 4.550 -0.000 0.000 0.344 34 Y C -0.670 174.792 175.900 -0.729 0.000 1.023 34 Y CA -1.276 56.423 58.100 -0.669 0.000 1.020 34 Y CB 1.109 38.988 38.460 -0.967 0.000 1.282 34 Y HN -0.237 nan 8.280 nan 0.000 0.454 35 Y N 0.554 120.564 120.300 -0.482 0.000 2.323 35 Y HA 0.297 4.847 4.550 -0.001 0.000 0.331 35 Y C -0.842 174.707 175.900 -0.584 0.000 1.092 35 Y CA -1.024 56.817 58.100 -0.431 0.000 1.150 35 Y CB 1.120 39.277 38.460 -0.505 0.000 1.200 35 Y HN 0.556 nan 8.280 nan 0.000 0.472 36 W N 2.364 123.700 121.300 0.060 0.000 2.376 36 W HA 0.590 5.250 4.660 0.000 0.000 0.312 36 W C -0.574 175.870 176.519 -0.124 0.000 1.060 36 W CA -0.385 56.729 57.345 -0.384 0.000 1.221 36 W CB 1.440 30.095 29.460 -1.341 0.000 1.281 36 W HN 0.337 nan 8.180 nan 0.000 0.456 37 S N 1.232 117.080 115.700 0.247 0.000 2.709 37 S HA 0.644 5.114 4.470 -0.001 0.000 0.302 37 S C -1.666 173.037 174.600 0.172 0.000 1.127 37 S CA -0.894 57.537 58.200 0.386 0.000 0.905 37 S CB 1.612 65.147 63.200 0.558 0.000 1.151 37 S HN 0.434 nan 8.310 nan 0.000 0.510 38 W N 0.520 121.986 121.300 0.278 0.000 2.915 38 W HA 0.763 5.423 4.660 -0.001 0.000 0.337 38 W C -1.050 175.506 176.519 0.062 0.000 1.102 38 W CA -0.403 57.054 57.345 0.187 0.000 1.224 38 W CB 1.119 30.689 29.460 0.184 0.000 1.416 38 W HN 0.411 nan 8.180 nan 0.000 0.503 39 I N 2.894 123.673 120.570 0.348 0.000 2.802 39 I HA 0.535 4.705 4.170 -0.001 0.000 0.298 39 I C -0.492 175.792 176.117 0.278 0.000 1.176 39 I CA -1.285 60.160 61.300 0.242 0.000 1.025 39 I CB 2.277 40.355 38.000 0.131 0.000 1.243 39 I HN 0.414 nan 8.210 nan 0.000 0.424 40 R N 3.607 124.171 120.500 0.107 0.000 2.837 40 R HA 0.764 5.103 4.340 -0.001 0.000 0.271 40 R C -1.351 174.955 176.300 0.010 0.000 0.993 40 R CA -0.950 55.091 56.100 -0.098 0.000 0.931 40 R CB 2.255 32.185 30.300 -0.617 0.000 1.206 40 R HN 0.638 nan 8.270 nan 0.000 0.474 41 Q N 1.869 121.659 119.800 -0.016 0.000 2.350 41 Q HA 0.388 4.727 4.340 -0.001 0.000 0.255 41 Q C -2.678 173.321 176.000 -0.001 0.000 0.951 41 Q CA -2.083 53.747 55.803 0.046 0.000 0.751 41 Q CB 2.697 31.534 28.738 0.165 0.000 1.296 41 Q HN 0.447 nan 8.270 nan 0.000 0.453 42 P HA 0.200 nan 4.420 nan 0.000 0.271 42 P C -2.605 174.715 177.300 0.033 0.000 1.218 42 P CA -1.229 61.880 63.100 0.014 0.000 0.780 42 P CB 0.152 31.863 31.700 0.018 0.000 0.901 43 P HA 0.114 nan 4.420 nan 0.000 0.267 43 P C 0.868 178.194 177.300 0.043 0.000 1.209 43 P CA 0.890 64.016 63.100 0.043 0.000 0.763 43 P CB 0.027 31.755 31.700 0.047 0.000 0.816 44 G N 1.668 110.492 108.800 0.040 0.000 2.143 44 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.248 44 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.248 44 G C 0.076 174.996 174.900 0.035 0.000 0.991 44 G CA 0.023 45.145 45.100 0.037 0.000 0.689 44 G HN 0.553 nan 8.290 nan 0.000 0.522 45 K N -0.971 119.451 120.400 0.036 0.000 2.263 45 K HA 0.675 4.995 4.320 -0.001 0.000 0.249 45 K C 0.903 177.526 176.600 0.039 0.000 1.076 45 K CA -0.525 55.784 56.287 0.036 0.000 0.884 45 K CB 1.347 33.868 32.500 0.035 0.000 1.394 45 K HN 0.246 nan 8.250 nan 0.000 0.476 46 G N 0.319 109.144 108.800 0.041 0.000 2.525 46 G HA2 0.470 4.430 3.960 -0.001 0.000 0.287 46 G HA3 0.470 4.430 3.960 -0.001 0.000 0.287 46 G C -0.697 174.240 174.900 0.063 0.000 1.350 46 G CA -0.706 44.423 45.100 0.047 0.000 1.039 46 G HN 0.283 nan 8.290 nan 0.000 0.513 47 L N -0.207 121.063 121.223 0.079 0.000 2.309 47 L HA 0.462 4.802 4.340 -0.001 0.000 0.282 47 L C 0.170 177.118 176.870 0.130 0.000 1.036 47 L CA -0.397 54.509 54.840 0.110 0.000 0.806 47 L CB 1.800 43.934 42.059 0.125 0.000 1.220 47 L HN 0.572 nan 8.230 nan 0.000 0.429 48 E N 2.245 122.526 120.200 0.134 0.000 2.199 48 E HA 0.152 4.502 4.350 -0.001 0.000 0.265 48 E C -1.537 175.203 176.600 0.234 0.000 0.882 48 E CA -0.835 55.664 56.400 0.166 0.000 0.759 48 E CB 1.295 31.055 29.700 0.099 0.000 1.148 48 E HN 0.498 nan 8.360 nan 0.000 0.412 49 W N 6.618 127.986 121.300 0.113 0.000 2.238 49 W HA 0.246 4.906 4.660 0.000 0.000 0.321 49 W C -0.291 176.323 176.519 0.158 0.000 1.293 49 W CA -0.114 57.320 57.345 0.147 0.000 1.204 49 W CB 0.530 30.110 29.460 0.200 0.000 1.167 49 W HN 0.649 nan 8.180 nan 0.000 0.553 50 I N 4.220 124.506 120.570 -0.473 0.000 2.899 50 I HA 0.434 4.604 4.170 -0.001 0.000 0.257 50 I C 1.331 176.925 176.117 -0.871 0.000 1.115 50 I CA 0.613 61.636 61.300 -0.461 0.000 1.451 50 I CB -0.247 37.690 38.000 -0.105 0.000 1.251 50 I HN 0.593 nan 8.210 nan 0.000 0.456 51 G N -0.323 107.924 108.800 -0.921 0.000 2.320 51 G HA2 0.369 4.329 3.960 -0.001 0.000 0.296 51 G HA3 0.369 4.329 3.960 -0.001 0.000 0.296 51 G C -2.046 172.940 174.900 0.144 0.000 1.306 51 G CA -0.514 44.206 45.100 -0.632 0.000 0.836 51 G HN 0.160 nan 8.290 nan 0.000 0.517 52 Y N -1.423 119.037 120.300 0.266 0.000 2.605 52 Y HA 0.878 5.428 4.550 -0.001 0.000 0.343 52 Y C -0.851 175.205 175.900 0.260 0.000 1.036 52 Y CA -1.629 56.649 58.100 0.296 0.000 1.065 52 Y CB 2.109 40.684 38.460 0.192 0.000 1.288 52 Y HN 0.687 nan 8.280 nan 0.000 0.481 53 I N 2.135 123.048 120.570 0.572 0.000 2.545 53 I HA 0.431 4.600 4.170 -0.001 0.000 0.292 53 I C -1.685 174.843 176.117 0.685 0.000 1.040 53 I CA -0.953 60.654 61.300 0.512 0.000 1.068 53 I CB 1.645 39.893 38.000 0.413 0.000 1.251 53 I HN 0.803 nan 8.210 nan 0.000 0.424 54 Y N 6.209 126.806 120.300 0.495 0.000 2.596 54 Y HA 0.264 4.814 4.550 -0.000 0.000 0.326 54 Y C 0.278 176.439 175.900 0.436 0.000 1.167 54 Y CA -0.755 57.640 58.100 0.493 0.000 1.246 54 Y CB 0.967 39.732 38.460 0.509 0.000 1.347 54 Y HN 0.571 nan 8.280 nan 0.000 0.515 55 Y N -0.363 119.711 120.300 -0.375 0.000 2.529 55 Y HA 0.140 4.690 4.550 -0.001 0.000 0.290 55 Y C 1.593 177.380 175.900 -0.189 0.000 1.177 55 Y CA 0.455 58.409 58.100 -0.243 0.000 1.305 55 Y CB -1.026 37.268 38.460 -0.276 0.000 1.047 55 Y HN 0.369 nan 8.280 nan 0.000 0.522 56 S N -0.969 114.447 115.700 -0.474 0.000 2.527 56 S HA 0.345 4.815 4.470 -0.001 0.000 0.222 56 S C 1.860 176.422 174.600 -0.063 0.000 0.985 56 S CA 0.483 58.491 58.200 -0.319 0.000 0.921 56 S CB -0.600 62.566 63.200 -0.056 0.000 0.772 56 S HN 0.991 nan 8.310 nan 0.000 0.529 57 G N 0.508 109.339 108.800 0.051 0.000 2.254 57 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.225 57 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.225 57 G C 0.245 175.221 174.900 0.127 0.000 1.003 57 G CA 0.013 45.166 45.100 0.088 0.000 0.622 57 G HN 0.639 nan 8.290 nan 0.000 0.507 58 S N 1.541 117.347 115.700 0.176 0.000 2.558 58 S HA 0.484 4.954 4.470 -0.001 0.000 0.291 58 S C 0.723 175.413 174.600 0.149 0.000 1.306 58 S CA 1.163 59.465 58.200 0.170 0.000 1.056 58 S CB 0.789 64.139 63.200 0.251 0.000 0.836 58 S HN 1.501 nan 8.310 nan 0.000 0.504 59 T N -0.068 114.446 114.554 -0.066 0.000 2.865 59 T HA 0.705 5.055 4.350 -0.001 0.000 0.294 59 T C -1.664 172.645 174.700 -0.651 0.000 1.119 59 T CA -0.939 60.964 62.100 -0.328 0.000 1.007 59 T CB 2.135 70.753 68.868 -0.416 0.000 1.225 59 T HN 0.411 nan 8.240 nan 0.000 0.515 60 D N -0.269 119.537 120.400 -0.989 0.000 2.966 60 D HA 0.417 5.057 4.640 -0.001 0.000 0.222 60 D C -1.793 174.167 176.300 -0.568 0.000 1.292 60 D CA -0.351 53.185 54.000 -0.774 0.000 0.907 60 D CB 1.456 41.834 40.800 -0.703 0.000 1.621 60 D HN 0.680 nan 8.370 nan 0.000 0.557 61 Y N 1.097 121.293 120.300 -0.172 0.000 2.485 61 Y HA 0.364 4.914 4.550 -0.000 0.000 0.345 61 Y C 0.922 176.729 175.900 -0.153 0.000 0.998 61 Y CA -1.377 56.562 58.100 -0.268 0.000 1.059 61 Y CB 1.464 39.820 38.460 -0.173 0.000 1.234 61 Y HN 0.225 nan 8.280 nan 0.000 0.461 62 N N 3.275 121.904 118.700 -0.119 0.000 2.452 62 N HA 0.067 4.807 4.740 -0.001 0.000 0.266 62 N C -1.980 173.586 175.510 0.093 0.000 1.209 62 N CA -1.474 51.627 53.050 0.083 0.000 0.929 62 N CB 1.213 39.716 38.487 0.027 0.000 1.063 62 N HN 0.381 nan 8.380 nan 0.000 0.472 63 P HA -0.106 nan 4.420 nan 0.000 0.222 63 P C 1.131 178.468 177.300 0.062 0.000 1.147 63 P CA 1.010 64.162 63.100 0.086 0.000 0.790 63 P CB 0.087 31.839 31.700 0.088 0.000 0.780 64 S N -1.241 114.501 115.700 0.070 0.000 2.500 64 S HA -0.093 4.377 4.470 -0.001 0.000 0.239 64 S C 1.613 176.230 174.600 0.028 0.000 0.989 64 S CA 0.832 59.064 58.200 0.053 0.000 0.951 64 S CB -1.360 61.881 63.200 0.068 0.000 0.759 64 S HN 0.123 nan 8.310 nan 0.000 0.523 65 L N 0.386 121.617 121.223 0.013 0.000 2.567 65 L HA 0.297 4.637 4.340 -0.001 0.000 0.225 65 L C 0.521 177.379 176.870 -0.020 0.000 1.119 65 L CA -0.013 54.816 54.840 -0.017 0.000 0.871 65 L CB -0.237 41.786 42.059 -0.059 0.000 1.036 65 L HN 0.184 nan 8.230 nan 0.000 0.459 66 K N 0.156 120.557 120.400 0.001 0.000 3.077 66 K HA -0.221 4.098 4.320 -0.001 0.000 0.264 66 K C 0.478 177.074 176.600 -0.008 0.000 1.008 66 K CA 0.515 56.805 56.287 0.004 0.000 0.740 66 K CB -2.101 30.400 32.500 0.002 0.000 1.273 66 K HN 0.430 nan 8.250 nan 0.000 0.477 67 S N -2.534 113.161 115.700 -0.008 0.000 3.521 67 S HA -0.275 4.195 4.470 -0.001 0.000 0.328 67 S C 0.797 175.356 174.600 -0.068 0.000 1.165 67 S CA 1.679 59.868 58.200 -0.019 0.000 0.941 67 S CB -1.005 62.205 63.200 0.016 0.000 0.951 67 S HN 0.618 nan 8.310 nan 0.000 0.539 68 R N -0.011 120.433 120.500 -0.093 0.000 2.297 68 R HA 0.337 4.677 4.340 -0.001 0.000 0.197 68 R C 0.766 176.959 176.300 -0.179 0.000 0.943 68 R CA 0.786 56.821 56.100 -0.108 0.000 1.038 68 R CB 0.502 30.753 30.300 -0.081 0.000 0.957 68 R HN 0.507 nan 8.270 nan 0.000 0.484 69 V N -0.163 119.580 119.914 -0.284 0.000 2.581 69 V HA 0.503 4.622 4.120 -0.001 0.000 0.303 69 V C -0.875 174.796 176.094 -0.706 0.000 1.041 69 V CA -0.185 61.846 62.300 -0.449 0.000 0.907 69 V CB 2.132 33.675 31.823 -0.468 0.000 0.994 69 V HN -0.058 nan 8.190 nan 0.000 0.442 70 T N 7.871 122.107 114.554 -0.530 0.000 2.916 70 T HA 0.626 4.975 4.350 -0.001 0.000 0.298 70 T C -0.662 173.942 174.700 -0.161 0.000 1.031 70 T CA -0.372 61.523 62.100 -0.341 0.000 0.993 70 T CB 1.458 70.245 68.868 -0.135 0.000 1.045 70 T HN 0.766 nan 8.240 nan 0.000 0.454 71 M N 2.248 121.916 119.600 0.113 0.000 2.662 71 M HA 0.728 5.208 4.480 -0.001 0.000 0.310 71 M C -0.354 176.089 176.300 0.238 0.000 1.204 71 M CA -0.691 54.744 55.300 0.225 0.000 0.891 71 M CB 2.394 35.247 32.600 0.421 0.000 1.732 71 M HN 0.732 nan 8.290 nan 0.000 0.467 72 S N 0.383 116.234 115.700 0.251 0.000 2.596 72 S HA 0.840 5.309 4.470 -0.001 0.000 0.270 72 S C -1.571 173.182 174.600 0.254 0.000 1.155 72 S CA -0.854 57.473 58.200 0.212 0.000 0.827 72 S CB 1.713 64.991 63.200 0.130 0.000 1.130 72 S HN 0.453 nan 8.310 nan 0.000 0.467 73 V N 1.420 121.452 119.914 0.197 0.000 2.680 73 V HA 0.648 4.768 4.120 -0.001 0.000 0.309 73 V C -1.279 174.883 176.094 0.114 0.000 1.052 73 V CA -0.470 61.940 62.300 0.183 0.000 0.908 73 V CB 1.946 33.871 31.823 0.169 0.000 1.001 73 V HN 1.031 nan 8.190 nan 0.000 0.431 74 D N 2.016 122.469 120.400 0.088 0.000 2.404 74 D HA 0.249 4.888 4.640 -0.001 0.000 0.267 74 D C 1.123 177.442 176.300 0.032 0.000 1.194 74 D CA -0.245 53.785 54.000 0.051 0.000 0.910 74 D CB 1.413 42.235 40.800 0.037 0.000 1.090 74 D HN 0.537 nan 8.370 nan 0.000 0.511 75 T N 0.129 114.705 114.554 0.036 0.000 2.778 75 T HA -0.226 4.124 4.350 -0.001 0.000 0.269 75 T C 1.978 176.685 174.700 0.012 0.000 1.050 75 T CA 1.863 63.979 62.100 0.026 0.000 1.137 75 T CB -0.084 68.807 68.868 0.039 0.000 0.860 75 T HN 0.494 nan 8.240 nan 0.000 0.468 76 S N 1.968 117.676 115.700 0.013 0.000 2.343 76 S HA -0.083 4.387 4.470 -0.001 0.000 0.219 76 S C 2.134 176.733 174.600 -0.002 0.000 1.033 76 S CA 1.488 59.692 58.200 0.007 0.000 1.014 76 S CB -0.641 62.564 63.200 0.009 0.000 0.915 76 S HN 0.626 nan 8.310 nan 0.000 0.435 77 K N 0.576 120.973 120.400 -0.005 0.000 2.437 77 K HA 0.374 4.693 4.320 -0.001 0.000 0.198 77 K C 0.607 177.191 176.600 -0.027 0.000 1.024 77 K CA 0.396 56.675 56.287 -0.013 0.000 1.148 77 K CB -1.351 31.142 32.500 -0.012 0.000 0.860 77 K HN 0.597 nan 8.250 nan 0.000 0.515 78 N N 0.816 119.497 118.700 -0.032 0.000 2.727 78 N HA -0.166 4.574 4.740 -0.001 0.000 0.251 78 N C -0.811 174.651 175.510 -0.081 0.000 1.040 78 N CA 1.028 54.039 53.050 -0.065 0.000 0.712 78 N CB -1.338 37.104 38.487 -0.074 0.000 0.912 78 N HN 0.829 nan 8.380 nan 0.000 0.545 79 Q N -0.102 119.675 119.800 -0.038 0.000 2.451 79 Q HA 0.725 5.065 4.340 -0.001 0.000 0.281 79 Q C -0.743 175.326 176.000 0.115 0.000 1.099 79 Q CA -0.961 54.833 55.803 -0.016 0.000 0.806 79 Q CB 1.664 30.387 28.738 -0.026 0.000 1.419 79 Q HN 0.309 nan 8.270 nan 0.000 0.427 80 F N -2.167 117.770 119.950 -0.021 0.000 2.626 80 F HA 0.857 5.384 4.527 -0.000 0.000 0.311 80 F C -0.894 175.065 175.800 0.265 0.000 1.088 80 F CA -0.782 57.279 58.000 0.102 0.000 0.949 80 F CB 1.734 40.799 39.000 0.109 0.000 1.322 80 F HN 0.340 nan 8.300 nan 0.000 0.461 81 S N 1.380 117.293 115.700 0.355 0.000 2.634 81 S HA 0.826 5.295 4.470 -0.001 0.000 0.296 81 S C -1.866 172.784 174.600 0.084 0.000 1.104 81 S CA -0.654 57.649 58.200 0.171 0.000 0.920 81 S CB 1.994 65.232 63.200 0.063 0.000 1.111 81 S HN 0.840 nan 8.310 nan 0.000 0.493 82 L N 2.243 123.297 121.223 -0.281 0.000 2.386 82 L HA 0.716 5.056 4.340 -0.001 0.000 0.271 82 L C -1.052 175.587 176.870 -0.386 0.000 0.993 82 L CA -0.203 54.309 54.840 -0.547 0.000 0.819 82 L CB 1.546 42.796 42.059 -1.348 0.000 1.294 82 L HN 0.599 nan 8.230 nan 0.000 0.414 83 K N 3.938 124.151 120.400 -0.311 0.000 2.545 83 K HA 0.727 5.046 4.320 -0.001 0.000 0.252 83 K C -2.014 174.433 176.600 -0.255 0.000 0.948 83 K CA -0.588 55.550 56.287 -0.249 0.000 0.827 83 K CB 1.752 34.152 32.500 -0.167 0.000 1.128 83 K HN 0.498 nan 8.250 nan 0.000 0.429 84 V N 4.452 124.225 119.914 -0.236 0.000 2.444 84 V HA 0.278 4.398 4.120 -0.001 0.000 0.294 84 V C -0.440 175.570 176.094 -0.140 0.000 1.022 84 V CA -1.022 61.165 62.300 -0.188 0.000 0.850 84 V CB 1.315 33.039 31.823 -0.166 0.000 0.992 84 V HN 0.942 nan 8.190 nan 0.000 0.426 85 N N 1.843 120.474 118.700 -0.115 0.000 2.476 85 N HA 0.394 5.134 4.740 -0.001 0.000 0.276 85 N C 0.145 175.616 175.510 -0.064 0.000 1.204 85 N CA -0.140 52.859 53.050 -0.085 0.000 0.974 85 N CB 1.154 39.596 38.487 -0.074 0.000 1.204 85 N HN 0.508 nan 8.380 nan 0.000 0.543 86 S N -2.141 113.528 115.700 -0.050 0.000 3.631 86 S HA -0.123 4.346 4.470 -0.001 0.000 0.366 86 S C 0.222 174.804 174.600 -0.030 0.000 0.993 86 S CA 0.556 58.735 58.200 -0.036 0.000 1.167 86 S CB -2.737 60.444 63.200 -0.031 0.000 0.909 86 S HN 1.005 nan 8.310 nan 0.000 0.478 87 V N -0.543 119.352 119.914 -0.032 0.000 2.924 87 V HA 0.796 4.915 4.120 -0.001 0.000 0.305 87 V C 0.736 176.827 176.094 -0.006 0.000 1.073 87 V CA 0.236 62.526 62.300 -0.018 0.000 1.098 87 V CB 1.382 33.191 31.823 -0.023 0.000 1.000 87 V HN 0.749 nan 8.190 nan 0.000 0.484 88 T N 0.067 114.626 114.554 0.008 0.000 2.773 88 T HA 0.743 5.092 4.350 -0.001 0.000 0.278 88 T C 1.126 175.842 174.700 0.027 0.000 1.011 88 T CA -0.258 61.848 62.100 0.011 0.000 1.014 88 T CB 1.396 70.269 68.868 0.007 0.000 1.293 88 T HN 1.386 nan 8.240 nan 0.000 0.554 89 A N 0.203 123.039 122.820 0.027 0.000 2.032 89 A HA 0.156 4.475 4.320 -0.001 0.000 0.221 89 A C 2.430 180.043 177.584 0.049 0.000 1.165 89 A CA 2.102 54.164 52.037 0.042 0.000 0.645 89 A CB -1.562 17.457 19.000 0.031 0.000 0.807 89 A HN 1.361 nan 8.150 nan 0.000 0.453 90 A N -0.719 122.124 122.820 0.038 0.000 2.172 90 A HA -0.055 4.265 4.320 -0.001 0.000 0.216 90 A C 1.348 178.962 177.584 0.050 0.000 1.154 90 A CA 1.348 53.408 52.037 0.038 0.000 0.701 90 A CB -0.233 18.784 19.000 0.028 0.000 0.789 90 A HN 0.502 nan 8.150 nan 0.000 0.465 91 D N -0.507 119.934 120.400 0.068 0.000 2.349 91 D HA 0.034 4.674 4.640 -0.001 0.000 0.214 91 D C -0.103 176.302 176.300 0.175 0.000 1.063 91 D CA 0.291 54.359 54.000 0.115 0.000 0.847 91 D CB 0.034 40.901 40.800 0.112 0.000 0.933 91 D HN 0.164 nan 8.370 nan 0.000 0.513 92 T N 1.750 116.379 114.554 0.126 0.000 2.831 92 T HA 0.372 4.722 4.350 -0.001 0.000 0.291 92 T C 0.224 174.997 174.700 0.122 0.000 0.981 92 T CA 0.182 62.365 62.100 0.138 0.000 1.174 92 T CB 0.709 69.643 68.868 0.110 0.000 0.929 92 T HN 0.179 nan 8.240 nan 0.000 0.532 93 A N 3.194 126.114 122.820 0.166 0.000 2.522 93 A HA 0.577 4.897 4.320 -0.001 0.000 0.291 93 A C -1.103 176.537 177.584 0.094 0.000 1.039 93 A CA -0.822 51.242 52.037 0.045 0.000 0.643 93 A CB 0.796 19.693 19.000 -0.172 0.000 1.310 93 A HN 0.553 nan 8.150 nan 0.000 0.436 94 V N 1.218 121.119 119.914 -0.022 0.000 2.461 94 V HA 0.406 4.525 4.120 -0.001 0.000 0.275 94 V C -1.052 174.942 176.094 -0.166 0.000 1.047 94 V CA 0.101 62.359 62.300 -0.069 0.000 0.955 94 V CB 0.362 32.089 31.823 -0.161 0.000 0.988 94 V HN 0.636 nan 8.190 nan 0.000 0.471 95 Y N 4.574 124.787 120.300 -0.145 0.000 2.331 95 Y HA 0.594 5.144 4.550 -0.000 0.000 0.338 95 Y C -0.274 175.627 175.900 0.002 0.000 0.992 95 Y CA -0.617 57.510 58.100 0.045 0.000 1.121 95 Y CB 1.289 39.826 38.460 0.127 0.000 1.184 95 Y HN 0.541 nan 8.280 nan 0.000 0.469 96 Y N 1.818 122.365 120.300 0.412 0.000 2.409 96 Y HA 0.529 5.079 4.550 -0.000 0.000 0.339 96 Y C 0.323 176.224 175.900 0.002 0.000 1.033 96 Y CA -1.420 56.845 58.100 0.274 0.000 1.094 96 Y CB 1.100 39.786 38.460 0.378 0.000 1.210 96 Y HN 0.690 nan 8.280 nan 0.000 0.456 97 c N 0.732 119.186 118.600 -0.244 0.000 2.351 97 c HA 1.013 5.582 4.570 -0.001 0.000 0.359 97 c C 0.050 174.023 174.090 -0.196 0.000 1.193 97 c CA -0.656 55.274 56.329 -0.664 0.000 2.270 97 c CB 0.273 42.160 42.510 -1.038 0.000 2.369 97 c HN 1.067 nan 8.230 nan 0.000 0.553 98 A N 1.933 124.677 122.820 -0.127 0.000 2.594 98 A HA 0.780 5.100 4.320 -0.001 0.000 0.296 98 A C -0.926 176.681 177.584 0.039 0.000 1.061 98 A CA -0.609 51.305 52.037 -0.206 0.000 0.689 98 A CB 1.092 19.549 19.000 -0.906 0.000 1.280 98 A HN 1.065 nan 8.150 nan 0.000 0.406 99 R N 1.056 121.571 120.500 0.025 0.000 2.474 99 R HA 0.683 5.022 4.340 -0.001 0.000 0.295 99 R C -1.485 174.782 176.300 -0.054 0.000 0.980 99 R CA -0.359 55.705 56.100 -0.061 0.000 0.934 99 R CB 1.431 31.686 30.300 -0.075 0.000 1.101 99 R HN 0.525 nan 8.270 nan 0.000 0.469 100 V N 2.889 122.710 119.914 -0.155 0.000 2.417 100 V HA 0.187 4.307 4.120 -0.001 0.000 0.291 100 V C -0.036 175.966 176.094 -0.152 0.000 1.024 100 V CA -0.539 61.652 62.300 -0.182 0.000 0.861 100 V CB 1.635 33.325 31.823 -0.223 0.000 0.985 100 V HN 0.821 nan 8.190 nan 0.000 0.436 101 S N 5.373 121.025 115.700 -0.080 0.000 2.642 101 S HA 0.330 4.799 4.470 -0.001 0.000 0.309 101 S C 1.157 175.590 174.600 -0.279 0.000 1.125 101 S CA -0.554 57.608 58.200 -0.063 0.000 1.055 101 S CB -0.184 63.071 63.200 0.092 0.000 1.157 101 S HN 0.533 nan 8.310 nan 0.000 0.513 102 I N 3.202 123.450 120.570 -0.536 0.000 2.194 102 I HA -0.166 4.004 4.170 -0.001 0.000 0.246 102 I C 0.935 176.649 176.117 -0.671 0.000 1.093 102 I CA 1.597 62.450 61.300 -0.746 0.000 1.355 102 I CB -0.305 36.970 38.000 -1.207 0.000 1.046 102 I HN 0.602 nan 8.210 nan 0.000 0.413 103 F N 0.310 120.101 119.950 -0.265 0.000 2.641 103 F HA 0.337 4.863 4.527 -0.001 0.000 0.302 103 F C 1.392 177.110 175.800 -0.136 0.000 1.098 103 F CA -0.085 57.801 58.000 -0.189 0.000 1.318 103 F CB -0.333 38.552 39.000 -0.191 0.000 1.035 103 F HN -0.082 nan 8.300 nan 0.000 0.551 104 G N 0.136 108.929 108.800 -0.012 0.000 3.414 104 G HA2 0.249 4.209 3.960 -0.001 0.000 0.189 104 G HA3 0.249 4.209 3.960 -0.001 0.000 0.189 104 G C 1.137 176.016 174.900 -0.035 0.000 1.329 104 G CA 0.314 45.414 45.100 0.001 0.000 0.851 104 G HN -0.002 nan 8.290 nan 0.000 0.671 105 V N -1.200 118.695 119.914 -0.031 0.000 2.594 105 V HA 0.269 4.389 4.120 -0.001 0.000 0.253 105 V C 1.910 177.949 176.094 -0.092 0.000 1.069 105 V CA 1.687 63.958 62.300 -0.048 0.000 1.082 105 V CB -0.981 30.824 31.823 -0.031 0.000 0.680 105 V HN 2.226 nan 8.190 nan 0.000 0.469 106 G N -0.558 108.162 108.800 -0.133 0.000 2.176 106 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.252 106 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.252 106 G C 0.178 174.930 174.900 -0.247 0.000 1.024 106 G CA 0.815 45.794 45.100 -0.201 0.000 0.755 106 G HN 1.289 nan 8.290 nan 0.000 0.507 107 T N -1.422 112.984 114.554 -0.245 0.000 2.802 107 T HA 0.558 4.907 4.350 -0.001 0.000 0.311 107 T C -0.438 174.096 174.700 -0.276 0.000 1.405 107 T CA -0.724 61.160 62.100 -0.361 0.000 1.016 107 T CB 0.531 69.274 68.868 -0.208 0.000 1.352 107 T HN 0.645 nan 8.240 nan 0.000 0.498 108 F N 3.535 123.453 119.950 -0.053 0.000 2.571 108 F HA 0.164 4.690 4.527 -0.000 0.000 0.390 108 F C 1.455 177.265 175.800 0.015 0.000 1.043 108 F CA -0.130 57.789 58.000 -0.134 0.000 1.164 108 F CB 0.142 38.935 39.000 -0.344 0.000 1.049 108 F HN 0.610 nan 8.300 nan 0.000 0.552 109 D N 1.478 121.942 120.400 0.107 0.000 2.735 109 D HA -0.010 4.630 4.640 -0.001 0.000 0.267 109 D C -0.198 176.128 176.300 0.042 0.000 1.081 109 D CA 0.413 54.437 54.000 0.040 0.000 0.980 109 D CB -0.713 40.021 40.800 -0.110 0.000 1.129 109 D HN 0.343 nan 8.370 nan 0.000 0.459 110 Y N -0.349 120.029 120.300 0.130 0.000 2.316 110 Y HA 0.399 4.949 4.550 -0.000 0.000 0.331 110 Y C -0.319 175.658 175.900 0.130 0.000 1.083 110 Y CA -0.534 57.670 58.100 0.173 0.000 1.206 110 Y CB 0.725 39.246 38.460 0.102 0.000 1.195 110 Y HN -0.017 nan 8.280 nan 0.000 0.497 111 W N 0.729 122.144 121.300 0.192 0.000 2.864 111 W HA 0.654 5.314 4.660 -0.001 0.000 0.343 111 W C 0.274 176.881 176.519 0.147 0.000 1.109 111 W CA -1.299 56.120 57.345 0.124 0.000 1.192 111 W CB 1.190 30.651 29.460 0.002 0.000 1.426 111 W HN 0.676 nan 8.180 nan 0.000 0.529 112 G N 0.412 109.452 108.800 0.400 0.000 2.621 112 G HA2 0.281 4.241 3.960 -0.001 0.000 0.271 112 G HA3 0.281 4.241 3.960 -0.001 0.000 0.271 112 G C 0.030 175.155 174.900 0.375 0.000 1.236 112 G CA -0.329 44.954 45.100 0.305 0.000 0.958 112 G HN 0.513 nan 8.290 nan 0.000 0.512 113 Q N -0.595 119.356 119.800 0.251 0.000 2.432 113 Q HA 0.352 4.691 4.340 -0.001 0.000 0.205 113 Q C 1.156 177.278 176.000 0.205 0.000 0.945 113 Q CA 0.744 56.679 55.803 0.221 0.000 0.924 113 Q CB 0.219 29.032 28.738 0.126 0.000 1.016 113 Q HN 1.222 nan 8.270 nan 0.000 0.503 114 G N -0.133 108.743 108.800 0.126 0.000 2.785 114 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.686 114 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.686 114 G C -0.630 174.216 174.900 -0.090 0.000 1.155 114 G CA -0.487 44.476 45.100 -0.228 0.000 0.760 114 G HN 0.040 nan 8.290 nan 0.000 0.624 115 T N 2.069 116.588 114.554 -0.058 0.000 2.848 115 T HA 0.547 4.897 4.350 -0.001 0.000 0.285 115 T C -0.072 174.645 174.700 0.029 0.000 0.995 115 T CA -0.583 61.520 62.100 0.005 0.000 0.970 115 T CB 1.904 70.797 68.868 0.043 0.000 0.976 115 T HN 1.177 nan 8.240 nan 0.000 0.441 116 L N 4.773 126.004 121.223 0.013 0.000 2.319 116 L HA 0.600 4.940 4.340 -0.001 0.000 0.280 116 L C -0.850 176.047 176.870 0.046 0.000 1.099 116 L CA -0.047 54.818 54.840 0.042 0.000 0.828 116 L CB 0.404 42.468 42.059 0.009 0.000 1.150 116 L HN 0.489 nan 8.230 nan 0.000 0.442 117 V N 4.016 123.987 119.914 0.095 0.000 2.487 117 V HA 0.535 4.654 4.120 -0.001 0.000 0.298 117 V C 0.101 176.246 176.094 0.085 0.000 1.028 117 V CA -0.580 61.743 62.300 0.038 0.000 0.860 117 V CB 1.662 33.437 31.823 -0.080 0.000 0.991 117 V HN 0.825 nan 8.190 nan 0.000 0.427 118 T N 3.865 118.462 114.554 0.071 0.000 2.797 118 T HA 0.512 4.861 4.350 -0.001 0.000 0.279 118 T C -0.271 174.498 174.700 0.115 0.000 0.991 118 T CA -0.360 61.806 62.100 0.111 0.000 0.979 118 T CB 1.650 70.596 68.868 0.129 0.000 0.943 118 T HN 0.381 nan 8.240 nan 0.000 0.444 119 V N 3.556 123.537 119.914 0.111 0.000 2.318 119 V HA 0.675 4.795 4.120 -0.001 0.000 0.271 119 V C 0.110 176.258 176.094 0.089 0.000 1.030 119 V CA -0.294 62.054 62.300 0.080 0.000 0.844 119 V CB 0.734 32.589 31.823 0.054 0.000 1.015 119 V HN 0.927 nan 8.190 nan 0.000 0.460 120 S N 2.935 118.690 115.700 0.091 0.000 2.535 120 S HA 0.349 4.819 4.470 -0.001 0.000 0.272 120 S C 0.508 175.086 174.600 -0.037 0.000 1.149 120 S CA 0.081 58.307 58.200 0.044 0.000 0.888 120 S CB 2.115 65.402 63.200 0.146 0.000 1.110 120 S HN 0.847 nan 8.310 nan 0.000 0.463 121 S N 2.406 118.039 115.700 -0.112 0.000 2.634 121 S HA 0.523 4.992 4.470 -0.001 0.000 0.221 121 S C 0.761 175.222 174.600 -0.233 0.000 0.952 121 S CA 0.083 58.205 58.200 -0.129 0.000 0.930 121 S CB -0.108 63.036 63.200 -0.094 0.000 0.780 121 S HN 1.092 nan 8.310 nan 0.000 0.498 122 A N 1.629 124.174 122.820 -0.459 0.000 2.332 122 A HA 0.675 4.995 4.320 -0.001 0.000 0.258 122 A C 0.396 177.632 177.584 -0.579 0.000 1.087 122 A CA -0.487 51.135 52.037 -0.692 0.000 0.802 122 A CB 0.362 18.626 19.000 -1.226 0.000 1.042 122 A HN 0.439 nan 8.150 nan 0.000 0.489 123 S N 0.010 115.515 115.700 -0.325 0.000 2.608 123 S HA 0.483 4.952 4.470 -0.001 0.000 0.291 123 S C 0.066 174.736 174.600 0.118 0.000 1.146 123 S CA -0.595 57.569 58.200 -0.061 0.000 1.043 123 S CB 1.224 64.406 63.200 -0.030 0.000 1.037 123 S HN 0.747 nan 8.310 nan 0.000 0.520 124 T N 3.025 117.715 114.554 0.227 0.000 2.819 124 T HA 0.371 4.721 4.350 -0.001 0.000 0.282 124 T C 0.272 175.113 174.700 0.234 0.000 1.013 124 T CA 0.328 62.604 62.100 0.292 0.000 1.159 124 T CB -0.550 68.433 68.868 0.191 0.000 1.007 124 T HN 0.826 nan 8.240 nan 0.000 0.514 125 K N 1.677 122.257 120.400 0.301 0.000 2.501 125 K HA 0.704 5.023 4.320 -0.001 0.000 0.252 125 K C -0.039 176.656 176.600 0.158 0.000 0.934 125 K CA -0.433 55.969 56.287 0.192 0.000 0.797 125 K CB 1.666 34.249 32.500 0.139 0.000 1.270 125 K HN 0.914 nan 8.250 nan 0.000 0.431 126 G N 3.469 112.320 108.800 0.085 0.000 2.415 126 G HA2 0.608 4.567 3.960 -0.001 0.000 0.269 126 G HA3 0.608 4.567 3.960 -0.001 0.000 0.269 126 G C -2.199 172.653 174.900 -0.080 0.000 1.209 126 G CA -1.134 43.960 45.100 -0.010 0.000 0.835 126 G HN 0.552 nan 8.290 nan 0.000 0.534 127 P HA 0.205 nan 4.420 nan 0.000 0.272 127 P C -0.242 176.963 177.300 -0.157 0.000 1.223 127 P CA -0.268 62.745 63.100 -0.144 0.000 0.784 127 P CB 1.367 32.881 31.700 -0.310 0.000 0.923 128 S N 0.504 116.078 115.700 -0.209 0.000 2.489 128 S HA 0.372 4.842 4.470 -0.001 0.000 0.291 128 S C -0.309 173.972 174.600 -0.532 0.000 1.151 128 S CA -0.601 57.378 58.200 -0.369 0.000 1.082 128 S CB 0.536 63.450 63.200 -0.477 0.000 1.019 128 S HN 0.165 nan 8.310 nan 0.000 0.492 129 V N 5.637 125.293 119.914 -0.431 0.000 2.328 129 V HA 0.467 4.587 4.120 -0.001 0.000 0.278 129 V C -1.051 174.922 176.094 -0.201 0.000 1.021 129 V CA -0.537 61.577 62.300 -0.311 0.000 0.838 129 V CB 0.224 31.947 31.823 -0.167 0.000 0.999 129 V HN 0.673 nan 8.190 nan 0.000 0.447 130 F N 6.522 126.481 119.950 0.016 0.000 2.450 130 F HA 0.603 5.130 4.527 -0.001 0.000 0.332 130 F C -1.953 173.870 175.800 0.038 0.000 1.093 130 F CA -3.433 54.583 58.000 0.026 0.000 1.003 130 F CB 1.354 40.372 39.000 0.031 0.000 1.151 130 F HN 0.279 nan 8.300 nan 0.000 0.474 131 P HA 0.211 nan 4.420 nan 0.000 0.276 131 P C -0.818 176.578 177.300 0.161 0.000 1.230 131 P CA -0.096 63.109 63.100 0.176 0.000 0.776 131 P CB 1.080 32.861 31.700 0.136 0.000 0.888 132 L N 2.523 123.842 121.223 0.161 0.000 2.321 132 L HA 0.443 4.783 4.340 -0.001 0.000 0.272 132 L C 0.824 177.753 176.870 0.099 0.000 1.050 132 L CA -0.804 54.110 54.840 0.123 0.000 0.893 132 L CB 0.709 42.847 42.059 0.132 0.000 1.272 132 L HN 0.363 nan 8.230 nan 0.000 0.435 133 A N 5.606 128.470 122.820 0.073 0.000 2.440 133 A HA 0.585 4.904 4.320 -0.001 0.000 0.251 133 A C -2.002 175.604 177.584 0.037 0.000 1.089 133 A CA -0.951 51.122 52.037 0.060 0.000 0.779 133 A CB -0.254 18.776 19.000 0.050 0.000 1.022 133 A HN 0.424 nan 8.150 nan 0.000 0.492 134 P HA 0.225 nan 4.420 nan 0.000 0.274 134 P C 0.093 177.398 177.300 0.009 0.000 1.246 134 P CA -0.191 62.910 63.100 0.002 0.000 0.795 134 P CB 1.056 32.745 31.700 -0.019 0.000 1.006 142 G N -0.106 108.694 108.800 0.001 0.000 2.945 142 G HA2 0.563 4.523 3.960 -0.001 0.000 0.156 142 G HA3 0.563 4.523 3.960 -0.001 0.000 0.156 142 G C -0.196 174.699 174.900 -0.008 0.000 1.375 142 G CA 0.805 45.903 45.100 -0.003 0.000 1.039 142 G HN 1.339 nan 8.290 nan 0.000 0.586 143 T N -2.500 112.046 114.554 -0.013 0.000 2.879 143 T HA 0.730 5.079 4.350 -0.001 0.000 0.290 143 T C -0.238 174.443 174.700 -0.032 0.000 0.993 143 T CA -0.080 62.005 62.100 -0.025 0.000 0.975 143 T CB 1.592 70.444 68.868 -0.027 0.000 0.981 143 T HN 0.958 nan 8.240 nan 0.000 0.439 144 A N 2.423 125.213 122.820 -0.050 0.000 2.248 144 A HA 1.014 5.334 4.320 -0.001 0.000 0.316 144 A C 0.171 177.702 177.584 -0.089 0.000 1.101 144 A CA -0.742 51.259 52.037 -0.060 0.000 0.875 144 A CB 0.632 19.593 19.000 -0.064 0.000 1.207 144 A HN 1.647 nan 8.150 nan 0.000 0.504 145 A N -0.359 122.412 122.820 -0.082 0.000 2.414 145 A HA 0.756 5.076 4.320 -0.001 0.000 0.306 145 A C -0.988 176.536 177.584 -0.101 0.000 1.054 145 A CA -0.424 51.556 52.037 -0.095 0.000 0.724 145 A CB 0.925 19.902 19.000 -0.038 0.000 1.267 145 A HN 1.956 nan 8.150 nan 0.000 0.418 146 L N -1.003 120.135 121.223 -0.143 0.000 2.568 146 L HA 1.073 5.412 4.340 -0.001 0.000 0.257 146 L C -0.077 176.779 176.870 -0.023 0.000 1.024 146 L CA -0.124 54.664 54.840 -0.085 0.000 0.854 146 L CB 1.335 43.311 42.059 -0.138 0.000 1.460 146 L HN 1.431 nan 8.230 nan 0.000 0.409 147 G N -1.180 107.724 108.800 0.173 0.000 2.550 147 G HA2 0.593 4.552 3.960 -0.001 0.000 0.293 147 G HA3 0.593 4.552 3.960 -0.001 0.000 0.293 147 G C -1.955 173.201 174.900 0.427 0.000 1.402 147 G CA -0.543 44.784 45.100 0.379 0.000 0.784 147 G HN 0.817 nan 8.290 nan 0.000 0.482 148 c N -0.224 118.615 118.600 0.399 0.000 2.417 148 c HA 0.720 5.290 4.570 -0.001 0.000 0.324 148 c C -0.240 173.950 174.090 0.168 0.000 1.240 148 c CA -0.547 55.896 56.329 0.190 0.000 1.632 148 c CB 0.543 43.053 42.510 0.001 0.000 2.241 148 c HN 0.736 nan 8.230 nan 0.000 0.499 149 L N 4.529 125.844 121.223 0.153 0.000 2.280 149 L HA 0.673 5.012 4.340 -0.001 0.000 0.287 149 L C -0.610 176.279 176.870 0.033 0.000 1.023 149 L CA 0.190 55.115 54.840 0.142 0.000 0.819 149 L CB 1.070 43.264 42.059 0.225 0.000 1.212 149 L HN 0.533 nan 8.230 nan 0.000 0.420 150 V N 5.613 125.542 119.914 0.026 0.000 2.311 150 V HA 0.438 4.557 4.120 -0.001 0.000 0.275 150 V C 0.045 176.174 176.094 0.059 0.000 1.022 150 V CA -0.613 61.660 62.300 -0.044 0.000 0.830 150 V CB 0.821 32.608 31.823 -0.060 0.000 1.012 150 V HN 0.720 nan 8.190 nan 0.000 0.452 151 K N 3.056 123.413 120.400 -0.071 0.000 2.221 151 K HA 0.499 4.819 4.320 -0.001 0.000 0.258 151 K C -0.909 175.714 176.600 0.039 0.000 0.944 151 K CA -0.493 55.800 56.287 0.010 0.000 0.823 151 K CB 0.979 33.473 32.500 -0.010 0.000 1.113 151 K HN 0.644 nan 8.250 nan 0.000 0.431 152 D N 2.262 122.700 120.400 0.062 0.000 2.897 152 D HA -0.189 4.451 4.640 -0.001 0.000 0.250 152 D C -1.426 174.917 176.300 0.072 0.000 1.086 152 D CA 1.103 55.115 54.000 0.020 0.000 0.799 152 D CB -1.387 39.424 40.800 0.018 0.000 1.043 152 D HN 0.489 nan 8.370 nan 0.000 0.427 153 Y N -1.341 118.969 120.300 0.017 0.000 2.562 153 Y HA 0.833 5.382 4.550 -0.001 0.000 0.343 153 Y C -0.980 175.058 175.900 0.231 0.000 1.025 153 Y CA -1.747 56.337 58.100 -0.026 0.000 1.082 153 Y CB 1.603 39.868 38.460 -0.326 0.000 1.264 153 Y HN 0.001 nan 8.280 nan 0.000 0.478 154 F N 3.386 123.474 119.950 0.230 0.000 2.650 154 F HA 0.652 5.179 4.527 -0.001 0.000 0.310 154 F C -2.941 173.087 175.800 0.379 0.000 1.112 154 F CA -2.094 56.083 58.000 0.294 0.000 0.986 154 F CB 2.425 41.514 39.000 0.149 0.000 1.285 154 F HN 0.448 nan 8.300 nan 0.000 0.440 155 P HA 0.208 nan 4.420 nan 0.000 0.293 155 P C -1.007 176.206 177.300 -0.144 0.000 1.304 155 P CA -0.250 62.331 63.100 -0.865 0.000 0.767 155 P CB 0.951 32.180 31.700 -0.786 0.000 1.247 156 E N 0.111 120.115 120.200 -0.327 0.000 2.408 156 E HA 0.174 4.524 4.350 -0.001 0.000 0.259 156 E C -1.738 174.794 176.600 -0.112 0.000 1.110 156 E CA -0.855 55.445 56.400 -0.167 0.000 0.929 156 E CB -0.315 29.138 29.700 -0.412 0.000 0.971 156 E HN 0.459 nan 8.360 nan 0.000 0.438 157 P HA 0.333 nan 4.420 nan 0.000 0.319 157 P C -1.016 176.291 177.300 0.012 0.000 1.291 157 P CA -0.552 62.546 63.100 -0.003 0.000 0.817 157 P CB 0.915 32.585 31.700 -0.049 0.000 1.349 158 V N -4.226 115.646 119.914 -0.070 0.000 3.074 158 V HA 0.910 5.030 4.120 -0.001 0.000 0.314 158 V C -0.427 175.609 176.094 -0.096 0.000 1.117 158 V CA -0.770 61.442 62.300 -0.146 0.000 1.014 158 V CB 1.120 32.706 31.823 -0.397 0.000 1.057 158 V HN 0.817 nan 8.190 nan 0.000 0.438 159 T N -0.697 113.801 114.554 -0.094 0.000 2.887 159 T HA 0.843 5.193 4.350 -0.001 0.000 0.288 159 T C -0.773 173.877 174.700 -0.084 0.000 1.021 159 T CA -0.717 61.344 62.100 -0.066 0.000 1.000 159 T CB 1.591 70.428 68.868 -0.051 0.000 1.034 159 T HN 1.002 nan 8.240 nan 0.000 0.467 160 V N 2.491 122.370 119.914 -0.057 0.000 2.588 160 V HA 0.814 4.934 4.120 -0.001 0.000 0.304 160 V C 0.118 176.177 176.094 -0.059 0.000 1.042 160 V CA -0.728 61.515 62.300 -0.096 0.000 0.877 160 V CB 1.466 33.258 31.823 -0.051 0.000 0.996 160 V HN 1.310 nan 8.190 nan 0.000 0.425 161 S N 2.521 118.133 115.700 -0.147 0.000 2.740 161 S HA 0.855 5.325 4.470 -0.001 0.000 0.300 161 S C -1.952 172.531 174.600 -0.195 0.000 1.147 161 S CA -0.786 57.394 58.200 -0.033 0.000 0.871 161 S CB 2.063 65.265 63.200 0.003 0.000 1.173 161 S HN 0.533 nan 8.310 nan 0.000 0.510 162 W N 0.791 122.103 121.300 0.020 0.000 2.715 162 W HA 0.542 5.202 4.660 -0.001 0.000 0.331 162 W C -0.453 176.088 176.519 0.037 0.000 1.031 162 W CA -0.321 57.048 57.345 0.041 0.000 1.237 162 W CB 0.806 30.302 29.460 0.061 0.000 1.378 162 W HN 0.850 nan 8.180 nan 0.000 0.454 163 N N 1.673 120.492 118.700 0.197 0.000 2.758 163 N HA -0.225 4.515 4.740 -0.001 0.000 0.248 163 N C -0.014 175.536 175.510 0.066 0.000 1.076 163 N CA 1.485 54.603 53.050 0.114 0.000 0.696 163 N CB -1.851 36.709 38.487 0.122 0.000 0.979 163 N HN 0.479 nan 8.380 nan 0.000 0.550 164 S N -1.910 113.812 115.700 0.037 0.000 3.706 164 S HA -0.061 4.408 4.470 -0.001 0.000 0.363 164 S C 0.991 175.611 174.600 0.033 0.000 0.999 164 S CA 1.518 59.729 58.200 0.018 0.000 1.143 164 S CB -1.685 61.520 63.200 0.008 0.000 0.902 164 S HN 1.806 nan 8.310 nan 0.000 0.476 165 G N -0.316 108.517 108.800 0.055 0.000 2.359 165 G HA2 0.035 3.995 3.960 -0.001 0.000 0.298 165 G HA3 0.035 3.995 3.960 -0.001 0.000 0.298 165 G C 0.412 175.345 174.900 0.055 0.000 1.030 165 G CA 0.442 45.578 45.100 0.060 0.000 1.149 165 G HN 1.895 nan 8.290 nan 0.000 0.512 166 A N -0.662 122.202 122.820 0.073 0.000 2.653 166 A HA 0.649 4.969 4.320 -0.001 0.000 0.248 166 A C 0.281 177.905 177.584 0.065 0.000 1.211 166 A CA 0.807 52.877 52.037 0.055 0.000 0.991 166 A CB 0.650 19.677 19.000 0.045 0.000 1.252 166 A HN 1.503 nan 8.150 nan 0.000 0.593 167 L N 0.544 121.826 121.223 0.099 0.000 2.372 167 L HA 0.678 5.018 4.340 -0.001 0.000 0.273 167 L C 0.244 177.153 176.870 0.064 0.000 0.989 167 L CA 0.376 55.268 54.840 0.087 0.000 0.841 167 L CB 1.688 43.832 42.059 0.142 0.000 1.225 167 L HN 0.093 nan 8.230 nan 0.000 0.414 168 T N -0.294 114.267 114.554 0.012 0.000 2.989 168 T HA 0.180 4.529 4.350 -0.001 0.000 0.250 168 T C 0.575 175.234 174.700 -0.067 0.000 0.981 168 T CA 0.075 62.169 62.100 -0.011 0.000 0.980 168 T CB 0.221 69.089 68.868 -0.001 0.000 1.133 168 T HN 0.485 nan 8.240 nan 0.000 0.489 169 S N 1.157 116.816 115.700 -0.069 0.000 2.531 169 S HA 0.474 4.944 4.470 -0.001 0.000 0.279 169 S C 1.479 175.987 174.600 -0.153 0.000 1.305 169 S CA 0.353 58.496 58.200 -0.096 0.000 1.058 169 S CB 0.650 63.812 63.200 -0.064 0.000 0.899 169 S HN 0.791 nan 8.310 nan 0.000 0.493 170 G N 1.674 110.351 108.800 -0.206 0.000 2.195 170 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.246 170 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.246 170 G C 0.079 174.721 174.900 -0.430 0.000 0.984 170 G CA -0.090 44.845 45.100 -0.276 0.000 0.633 170 G HN 0.707 nan 8.290 nan 0.000 0.525 171 V N 2.522 122.197 119.914 -0.399 0.000 2.583 171 V HA 0.539 4.658 4.120 -0.001 0.000 0.287 171 V C 0.130 175.958 176.094 -0.443 0.000 1.051 171 V CA -0.431 61.648 62.300 -0.367 0.000 1.010 171 V CB 1.354 33.052 31.823 -0.208 0.000 0.988 171 V HN 0.346 nan 8.190 nan 0.000 0.478 172 H N 2.163 121.169 119.070 -0.106 0.000 2.970 172 H HA 0.285 4.841 4.556 -0.000 0.000 0.315 172 H C -0.149 175.092 175.328 -0.144 0.000 0.992 172 H CA -0.320 55.607 56.048 -0.201 0.000 1.363 172 H CB 1.823 31.397 29.762 -0.314 0.000 1.532 172 H HN 0.601 nan 8.280 nan 0.000 0.514 173 T N 5.176 119.733 114.554 0.005 0.000 2.832 173 T HA 0.306 4.656 4.350 -0.001 0.000 0.313 173 T C 0.072 174.775 174.700 0.004 0.000 1.035 173 T CA -0.461 61.690 62.100 0.085 0.000 0.950 173 T CB -0.690 68.256 68.868 0.129 0.000 0.984 173 T HN 0.174 nan 8.240 nan 0.000 0.486 174 F N 5.821 125.839 119.950 0.113 0.000 2.553 174 F HA 0.303 4.830 4.527 -0.001 0.000 0.356 174 F C -1.284 174.563 175.800 0.077 0.000 1.142 174 F CA -1.695 56.355 58.000 0.083 0.000 1.322 174 F CB 0.062 39.108 39.000 0.077 0.000 1.126 174 F HN 0.444 nan 8.300 nan 0.000 0.599 175 P HA 0.076 nan 4.420 nan 0.000 0.266 175 P C -0.822 176.592 177.300 0.190 0.000 1.193 175 P CA -0.231 62.972 63.100 0.170 0.000 0.770 175 P CB 0.350 32.134 31.700 0.140 0.000 0.836 176 A N 2.577 125.489 122.820 0.154 0.000 2.466 176 A HA 0.412 4.732 4.320 -0.001 0.000 0.238 176 A C 0.275 177.973 177.584 0.189 0.000 1.074 176 A CA -0.145 51.999 52.037 0.177 0.000 0.774 176 A CB -0.196 18.876 19.000 0.120 0.000 1.015 176 A HN 0.483 nan 8.150 nan 0.000 0.498 177 V N 0.635 120.669 119.914 0.200 0.000 2.715 177 V HA 0.725 4.844 4.120 -0.001 0.000 0.310 177 V C -0.368 175.827 176.094 0.168 0.000 1.054 177 V CA -1.121 61.281 62.300 0.171 0.000 0.928 177 V CB 1.464 33.338 31.823 0.085 0.000 1.007 177 V HN 0.905 nan 8.190 nan 0.000 0.437 178 L N 3.863 125.124 121.223 0.064 0.000 2.278 178 L HA 0.502 4.841 4.340 -0.001 0.000 0.287 178 L C 0.269 177.050 176.870 -0.147 0.000 1.072 178 L CA 0.419 55.136 54.840 -0.206 0.000 0.819 178 L CB 0.557 42.499 42.059 -0.194 0.000 1.176 178 L HN 0.923 nan 8.230 nan 0.000 0.435 179 Q N 1.832 121.520 119.800 -0.187 0.000 2.256 179 Q HA 0.222 4.562 4.340 -0.001 0.000 0.232 179 Q C 1.254 177.184 176.000 -0.116 0.000 0.965 179 Q CA 0.322 56.057 55.803 -0.113 0.000 0.908 179 Q CB 1.094 29.778 28.738 -0.089 0.000 1.209 179 Q HN 0.807 nan 8.270 nan 0.000 0.489 180 S N -0.397 115.257 115.700 -0.076 0.000 2.469 180 S HA -0.163 4.307 4.470 -0.001 0.000 0.238 180 S C 1.617 176.169 174.600 -0.080 0.000 0.998 180 S CA 1.377 59.536 58.200 -0.069 0.000 0.957 180 S CB -0.307 62.865 63.200 -0.046 0.000 0.764 180 S HN 0.651 nan 8.310 nan 0.000 0.514 181 S N 0.005 115.653 115.700 -0.087 0.000 2.607 181 S HA 0.415 4.885 4.470 -0.001 0.000 0.224 181 S C 1.613 176.136 174.600 -0.128 0.000 0.969 181 S CA 0.528 58.674 58.200 -0.090 0.000 0.927 181 S CB -0.643 62.514 63.200 -0.072 0.000 0.772 181 S HN 1.541 nan 8.310 nan 0.000 0.533 182 G N 0.352 109.054 108.800 -0.163 0.000 2.176 182 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.232 182 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.232 182 G C -0.140 174.602 174.900 -0.264 0.000 0.986 182 G CA 0.154 45.124 45.100 -0.216 0.000 0.643 182 G HN 0.534 nan 8.290 nan 0.000 0.522 183 L N -0.508 120.570 121.223 -0.242 0.000 2.322 183 L HA 0.759 5.098 4.340 -0.001 0.000 0.269 183 L C 0.297 176.941 176.870 -0.378 0.000 1.012 183 L CA -1.626 53.079 54.840 -0.224 0.000 0.815 183 L CB 1.092 43.089 42.059 -0.103 0.000 1.295 183 L HN 0.055 nan 8.230 nan 0.000 0.438 184 Y N -0.107 120.011 120.300 -0.303 0.000 2.403 184 Y HA 0.552 5.101 4.550 -0.001 0.000 0.323 184 Y C 0.522 176.119 175.900 -0.503 0.000 1.226 184 Y CA -0.298 57.521 58.100 -0.469 0.000 1.235 184 Y CB 2.033 40.045 38.460 -0.746 0.000 1.248 184 Y HN 0.621 nan 8.280 nan 0.000 0.489 185 S N 2.192 117.875 115.700 -0.028 0.000 2.579 185 S HA 0.827 5.297 4.470 -0.001 0.000 0.272 185 S C -1.645 173.087 174.600 0.219 0.000 1.141 185 S CA -0.871 57.404 58.200 0.126 0.000 0.843 185 S CB 2.034 65.287 63.200 0.087 0.000 1.122 185 S HN 0.809 nan 8.310 nan 0.000 0.468 186 L N 1.022 122.403 121.223 0.263 0.000 2.518 186 L HA 0.847 5.186 4.340 -0.001 0.000 0.257 186 L C -1.276 175.705 176.870 0.186 0.000 0.980 186 L CA -0.294 54.687 54.840 0.235 0.000 0.837 186 L CB 2.015 44.244 42.059 0.285 0.000 1.410 186 L HN 1.194 nan 8.230 nan 0.000 0.410 187 S N 0.796 116.618 115.700 0.203 0.000 2.599 187 S HA 0.901 5.370 4.470 -0.001 0.000 0.287 187 S C -0.942 173.860 174.600 0.337 0.000 1.105 187 S CA -0.141 58.189 58.200 0.216 0.000 0.899 187 S CB 1.802 65.090 63.200 0.147 0.000 1.100 187 S HN 0.967 nan 8.310 nan 0.000 0.482 188 S N 0.155 116.066 115.700 0.352 0.000 2.619 188 S HA 0.740 5.210 4.470 -0.001 0.000 0.280 188 S C -0.417 174.464 174.600 0.469 0.000 1.150 188 S CA -0.499 57.962 58.200 0.435 0.000 0.978 188 S CB 0.709 64.165 63.200 0.427 0.000 1.041 188 S HN 1.885 nan 8.310 nan 0.000 0.485 189 V N 0.622 120.738 119.914 0.336 0.000 2.994 189 V HA 0.999 5.119 4.120 -0.001 0.000 0.318 189 V C -0.666 175.324 176.094 -0.173 0.000 1.085 189 V CA -0.877 61.504 62.300 0.136 0.000 0.998 189 V CB 1.420 33.355 31.823 0.186 0.000 1.063 189 V HN 0.904 nan 8.190 nan 0.000 0.447 190 V N 0.841 120.518 119.914 -0.395 0.000 2.760 190 V HA 0.640 4.760 4.120 -0.001 0.000 0.309 190 V C -0.025 175.866 176.094 -0.338 0.000 1.077 190 V CA -0.071 61.927 62.300 -0.504 0.000 0.910 190 V CB 1.622 32.928 31.823 -0.862 0.000 1.008 190 V HN 1.188 nan 8.190 nan 0.000 0.424 191 T N 3.711 118.116 114.554 -0.249 0.000 2.795 191 T HA 0.788 5.138 4.350 -0.001 0.000 0.282 191 T C -0.636 173.951 174.700 -0.188 0.000 0.980 191 T CA -0.148 61.846 62.100 -0.177 0.000 1.012 191 T CB 1.076 69.891 68.868 -0.088 0.000 0.936 191 T HN 1.380 nan 8.240 nan 0.000 0.457 192 V N 2.277 122.085 119.914 -0.177 0.000 3.206 192 V HA 0.843 4.963 4.120 -0.001 0.000 0.305 192 V C -2.987 173.064 176.094 -0.073 0.000 1.257 192 V CA -2.722 59.499 62.300 -0.132 0.000 1.057 192 V CB 1.733 33.450 31.823 -0.177 0.000 1.075 192 V HN 0.708 nan 8.190 nan 0.000 0.443 193 P HA 0.189 nan 4.420 nan 0.000 0.268 193 P C 0.686 177.992 177.300 0.010 0.000 1.204 193 P CA 0.540 63.638 63.100 -0.003 0.000 0.768 193 P CB 1.385 33.094 31.700 0.015 0.000 0.842 194 S N 1.267 116.969 115.700 0.004 0.000 2.406 194 S HA -0.039 4.431 4.470 -0.001 0.000 0.224 194 S C 1.771 176.388 174.600 0.028 0.000 1.030 194 S CA 0.793 58.999 58.200 0.011 0.000 0.958 194 S CB -1.217 61.983 63.200 -0.000 0.000 0.811 194 S HN 0.562 nan 8.310 nan 0.000 0.489 195 S N 0.509 116.223 115.700 0.024 0.000 3.227 195 S HA 0.599 5.069 4.470 -0.001 0.000 0.249 195 S C 0.888 175.510 174.600 0.035 0.000 1.322 195 S CA 0.159 58.375 58.200 0.026 0.000 1.253 195 S CB -0.573 62.638 63.200 0.018 0.000 1.076 195 S HN 0.390 nan 8.310 nan 0.000 0.471 196 S N -0.499 115.234 115.700 0.055 0.000 2.648 196 S HA 0.303 4.773 4.470 -0.001 0.000 0.270 196 S C 0.286 174.956 174.600 0.118 0.000 1.034 196 S CA -0.303 57.940 58.200 0.073 0.000 1.376 196 S CB -0.228 63.020 63.200 0.082 0.000 1.227 196 S HN 0.497 nan 8.310 nan 0.000 0.676 197 L N 1.396 122.698 121.223 0.131 0.000 2.476 197 L HA 0.400 4.740 4.340 -0.001 0.000 0.264 197 L C 1.934 178.869 176.870 0.110 0.000 1.224 197 L CA 0.943 55.889 54.840 0.178 0.000 0.821 197 L CB -0.016 42.120 42.059 0.128 0.000 1.101 197 L HN 0.423 nan 8.230 nan 0.000 0.488 198 G N -0.130 108.738 108.800 0.113 0.000 2.934 198 G HA2 -0.434 3.525 3.960 -0.001 0.000 0.231 198 G HA3 -0.434 3.525 3.960 -0.001 0.000 0.231 198 G C 1.083 175.998 174.900 0.024 0.000 1.235 198 G CA 1.096 46.233 45.100 0.062 0.000 0.812 198 G HN 0.749 nan 8.290 nan 0.000 0.521 199 T N -1.803 112.761 114.554 0.017 0.000 2.896 199 T HA 0.294 4.644 4.350 -0.001 0.000 0.263 199 T C 1.144 175.817 174.700 -0.045 0.000 1.050 199 T CA 1.960 64.056 62.100 -0.007 0.000 1.140 199 T CB 0.088 68.956 68.868 0.001 0.000 0.877 199 T HN 0.839 nan 8.240 nan 0.000 0.457 200 Q N 1.428 121.181 119.800 -0.078 0.000 2.282 200 Q HA 0.488 4.827 4.340 -0.001 0.000 0.260 200 Q C -0.956 174.806 176.000 -0.397 0.000 0.964 200 Q CA -0.308 55.370 55.803 -0.209 0.000 0.880 200 Q CB 1.644 30.252 28.738 -0.216 0.000 1.286 200 Q HN 0.141 nan 8.270 nan 0.000 0.445 201 T N 4.136 118.452 114.554 -0.397 0.000 2.909 201 T HA 0.461 4.811 4.350 -0.001 0.000 0.286 201 T C -1.213 173.177 174.700 -0.517 0.000 1.002 201 T CA 0.056 61.967 62.100 -0.315 0.000 1.074 201 T CB 0.180 68.976 68.868 -0.121 0.000 0.984 201 T HN 0.433 nan 8.240 nan 0.000 0.495 202 Y N 2.740 123.110 120.300 0.118 0.000 2.332 202 Y HA 0.616 5.165 4.550 -0.000 0.000 0.326 202 Y C -0.081 175.964 175.900 0.241 0.000 0.978 202 Y CA -0.946 57.281 58.100 0.212 0.000 1.205 202 Y CB 1.103 39.694 38.460 0.219 0.000 1.131 202 Y HN 0.471 nan 8.280 nan 0.000 0.462 203 I N 4.487 125.266 120.570 0.347 0.000 2.499 203 I HA 0.605 4.775 4.170 -0.001 0.000 0.288 203 I C -0.868 175.205 176.117 -0.073 0.000 1.048 203 I CA -0.814 60.560 61.300 0.123 0.000 1.062 203 I CB 0.763 38.791 38.000 0.047 0.000 1.238 203 I HN 0.816 nan 8.210 nan 0.000 0.426 204 c N 4.535 122.877 118.600 -0.430 0.000 2.341 204 c HA 0.649 5.218 4.570 -0.001 0.000 0.338 204 c C -0.518 173.286 174.090 -0.476 0.000 1.257 204 c CA -0.535 55.252 56.329 -0.903 0.000 1.883 204 c CB 0.091 41.641 42.510 -1.601 0.000 2.334 204 c HN 0.807 nan 8.230 nan 0.000 0.524 205 N N 2.441 120.896 118.700 -0.407 0.000 2.437 205 N HA 0.573 5.313 4.740 -0.001 0.000 0.259 205 N C -0.943 174.434 175.510 -0.222 0.000 0.983 205 N CA -0.358 52.552 53.050 -0.232 0.000 0.937 205 N CB 1.690 40.087 38.487 -0.149 0.000 1.122 205 N HN 0.660 nan 8.380 nan 0.000 0.499 206 V N 2.350 122.154 119.914 -0.184 0.000 2.409 206 V HA 0.452 4.571 4.120 -0.001 0.000 0.291 206 V C -0.469 175.552 176.094 -0.122 0.000 1.020 206 V CA -0.733 61.466 62.300 -0.169 0.000 0.848 206 V CB 1.374 33.082 31.823 -0.192 0.000 0.990 206 V HN 0.628 nan 8.190 nan 0.000 0.430 207 N N 2.383 121.020 118.700 -0.104 0.000 2.296 207 N HA 0.374 5.114 4.740 -0.001 0.000 0.294 207 N C -1.159 174.328 175.510 -0.038 0.000 1.033 207 N CA -0.479 52.532 53.050 -0.065 0.000 0.839 207 N CB 1.514 39.964 38.487 -0.062 0.000 1.395 207 N HN 0.813 nan 8.380 nan 0.000 0.479 208 H N 2.625 121.614 119.070 -0.135 0.000 2.791 208 H HA 0.237 4.792 4.556 -0.001 0.000 0.272 208 H C 0.686 175.966 175.328 -0.080 0.000 1.188 208 H CA -0.104 55.861 56.048 -0.137 0.000 1.436 208 H CB 0.650 30.314 29.762 -0.163 0.000 1.467 208 H HN 0.684 nan 8.280 nan 0.000 0.500 209 K N 4.416 124.665 120.400 -0.252 0.000 2.063 209 K HA -0.046 4.274 4.320 -0.001 0.000 0.208 209 K C -1.086 175.362 176.600 -0.253 0.000 1.048 209 K CA 1.374 57.539 56.287 -0.203 0.000 0.928 209 K CB -1.633 30.778 32.500 -0.148 0.000 0.713 209 K HN 0.483 nan 8.250 nan 0.000 0.442 210 P HA -0.125 nan 4.420 nan 0.000 0.219 210 P C 0.908 178.119 177.300 -0.149 0.000 1.146 210 P CA 1.829 64.758 63.100 -0.284 0.000 0.808 210 P CB 0.114 31.607 31.700 -0.345 0.000 0.779 211 S N -2.431 113.190 115.700 -0.131 0.000 2.711 211 S HA 0.189 4.659 4.470 -0.001 0.000 0.247 211 S C 0.177 174.810 174.600 0.054 0.000 1.079 211 S CA -0.676 57.565 58.200 0.067 0.000 1.050 211 S CB -1.276 62.067 63.200 0.238 0.000 0.885 211 S HN -0.116 nan 8.310 nan 0.000 0.498 212 N N 2.197 120.891 118.700 -0.010 0.000 2.725 212 N HA -0.154 4.585 4.740 -0.001 0.000 0.280 212 N C -0.538 174.980 175.510 0.013 0.000 1.017 212 N CA 1.663 54.708 53.050 -0.008 0.000 0.813 212 N CB -1.272 37.209 38.487 -0.010 0.000 0.931 212 N HN 0.721 nan 8.380 nan 0.000 0.570 213 T N -1.457 113.113 114.554 0.026 0.000 2.892 213 T HA 0.590 4.939 4.350 -0.001 0.000 0.311 213 T C -0.248 174.447 174.700 -0.008 0.000 1.033 213 T CA -0.476 61.636 62.100 0.019 0.000 0.991 213 T CB 0.406 69.298 68.868 0.040 0.000 0.981 213 T HN 0.472 nan 8.240 nan 0.000 0.457 214 K N 3.422 123.810 120.400 -0.022 0.000 2.234 214 K HA 0.770 5.090 4.320 -0.001 0.000 0.277 214 K C -0.612 175.961 176.600 -0.045 0.000 1.038 214 K CA -0.551 55.713 56.287 -0.037 0.000 0.888 214 K CB 1.262 33.742 32.500 -0.034 0.000 1.091 214 K HN 0.675 nan 8.250 nan 0.000 0.467 215 V N 2.671 122.547 119.914 -0.065 0.000 2.841 215 V HA 0.518 4.638 4.120 -0.001 0.000 0.310 215 V C -1.287 174.752 176.094 -0.090 0.000 1.090 215 V CA -1.082 61.175 62.300 -0.072 0.000 0.930 215 V CB 2.310 34.083 31.823 -0.084 0.000 1.014 215 V HN 0.980 nan 8.190 nan 0.000 0.425 216 D N 2.816 123.171 120.400 -0.076 0.000 2.896 216 D HA 0.503 5.143 4.640 -0.001 0.000 0.241 216 D C -0.945 175.316 176.300 -0.065 0.000 1.188 216 D CA -0.615 53.334 54.000 -0.085 0.000 0.879 216 D CB 2.971 43.733 40.800 -0.062 0.000 1.553 216 D HN 0.398 nan 8.370 nan 0.000 0.515 217 K N 0.998 121.350 120.400 -0.081 0.000 2.426 217 K HA 0.500 4.820 4.320 -0.001 0.000 0.254 217 K C -0.462 176.138 176.600 0.000 0.000 0.936 217 K CA -0.643 55.624 56.287 -0.034 0.000 0.801 217 K CB 1.133 33.615 32.500 -0.030 0.000 1.139 217 K HN 0.349 nan 8.250 nan 0.000 0.424 218 K N 1.830 122.252 120.400 0.037 0.000 2.350 218 K HA 0.422 4.742 4.320 -0.001 0.000 0.279 218 K C -0.488 176.181 176.600 0.115 0.000 1.027 218 K CA -0.295 56.039 56.287 0.078 0.000 0.969 218 K CB 0.845 33.383 32.500 0.063 0.000 0.954 218 K HN 0.408 nan 8.250 nan 0.000 0.474 219 V N 4.314 124.338 119.914 0.182 0.000 2.349 219 V HA 0.302 4.422 4.120 -0.001 0.000 0.284 219 V C -0.048 176.165 176.094 0.198 0.000 1.014 219 V CA -0.789 61.630 62.300 0.198 0.000 0.826 219 V CB 0.766 32.752 31.823 0.273 0.000 1.009 219 V HN 1.027 nan 8.190 nan 0.000 0.431 220 E N 5.412 125.695 120.200 0.139 0.000 2.235 220 E HA 0.676 5.025 4.350 -0.001 0.000 0.265 220 E C -2.811 173.846 176.600 0.094 0.000 0.940 220 E CA -2.228 54.246 56.400 0.123 0.000 0.819 220 E CB 1.979 31.734 29.700 0.091 0.000 1.206 220 E HN 0.311 nan 8.360 nan 0.000 0.409 221 P HA 0.050 nan 4.420 nan 0.000 0.272 221 P C -0.452 176.875 177.300 0.046 0.000 1.243 221 P CA 0.068 63.203 63.100 0.058 0.000 0.803 221 P CB 0.097 31.830 31.700 0.054 0.000 0.974 222 K N 0.533 120.953 120.400 0.034 0.000 2.126 222 K HA 0.411 4.731 4.320 -0.001 0.000 0.257 222 K C 0.733 177.347 176.600 0.022 0.000 1.007 222 K CA -0.297 56.006 56.287 0.026 0.000 0.928 222 K CB 0.050 32.561 32.500 0.019 0.000 1.013 222 K HN 0.563 nan 8.250 nan 0.000 0.473 223 S N 0.000 115.711 115.700 0.018 0.000 2.498 223 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 223 S CA 0.000 58.209 58.200 0.015 0.000 1.107 223 S CB 0.000 63.208 63.200 0.013 0.000 0.593 223 S HN 0.000 nan 8.310 nan 0.000 0.517