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_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVKPSQTLSL TcTVSGGSIS SGDYYWSWIR QPPGKGLEWI DATA SEQUENCE GYIYYSGSTD YNPSLKSRVT MSVDTSKNQF SLKVNSVTAA DTAVYYcARV DATA SEQUENCE SIFGVGTFDY WGQGTLVTVS SASTKGPSVF PLAPSSXXXX XGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE PK 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 0.000 175.967 176.000 -0.055 0.000 1.003 1 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 V N 2.711 122.523 119.914 -0.170 0.000 2.617 2 V HA 0.201 4.325 4.120 0.007 0.000 0.304 2 V C -0.069 175.902 176.094 -0.205 0.000 1.040 2 V CA 0.955 63.047 62.300 -0.346 0.000 1.149 2 V CB 0.880 32.167 31.823 -0.893 0.000 0.914 2 V HN 0.273 nan 8.190 nan 0.000 0.487 3 Q N 3.629 123.373 119.800 -0.093 0.000 2.295 3 Q HA 0.632 4.976 4.340 0.007 0.000 0.268 3 Q C -2.019 174.010 176.000 0.050 0.000 1.010 3 Q CA -0.715 55.104 55.803 0.027 0.000 0.856 3 Q CB 2.079 30.833 28.738 0.026 0.000 1.349 3 Q HN 0.598 nan 8.270 nan 0.000 0.412 4 L N 1.845 123.130 121.223 0.104 0.000 2.381 4 L HA 0.859 5.203 4.340 0.007 0.000 0.268 4 L C -0.637 176.279 176.870 0.077 0.000 0.997 4 L CA -0.097 54.800 54.840 0.095 0.000 0.818 4 L CB 2.016 44.165 42.059 0.150 0.000 1.310 4 L HN 0.718 nan 8.230 nan 0.000 0.416 5 Q N 1.070 120.886 119.800 0.026 0.000 2.281 5 Q HA 0.695 5.039 4.340 0.007 0.000 0.263 5 Q C -0.986 175.012 176.000 -0.004 0.000 0.989 5 Q CA -0.964 54.856 55.803 0.028 0.000 0.852 5 Q CB 1.525 30.279 28.738 0.026 0.000 1.337 5 Q HN 0.627 nan 8.270 nan 0.000 0.418 6 E N 0.964 121.181 120.200 0.028 0.000 2.313 6 E HA 0.674 5.028 4.350 0.007 0.000 0.272 6 E C 0.125 176.752 176.600 0.045 0.000 1.038 6 E CA 0.288 56.723 56.400 0.059 0.000 0.863 6 E CB 1.773 31.556 29.700 0.138 0.000 1.060 6 E HN 0.867 nan 8.360 nan 0.000 0.402 7 S N 0.512 116.237 115.700 0.042 0.000 2.579 7 S HA 0.925 5.399 4.470 0.007 0.000 0.272 7 S C -0.171 174.425 174.600 -0.006 0.000 1.141 7 S CA -0.265 57.942 58.200 0.012 0.000 0.843 7 S CB 1.955 65.154 63.200 -0.002 0.000 1.122 7 S HN 0.933 nan 8.310 nan 0.000 0.468 8 G N 0.727 109.512 108.800 -0.025 0.000 2.359 8 G HA2 0.407 4.371 3.960 0.007 0.000 0.314 8 G HA3 0.407 4.371 3.960 0.007 0.000 0.314 8 G C -3.486 171.383 174.900 -0.052 0.000 1.364 8 G CA -0.789 44.281 45.100 -0.049 0.000 0.978 8 G HN 0.800 nan 8.290 nan 0.000 0.615 9 P HA 0.376 nan 4.420 nan 0.000 0.268 9 P C 1.007 178.276 177.300 -0.051 0.000 1.205 9 P CA 0.612 63.682 63.100 -0.050 0.000 0.771 9 P CB 0.935 32.605 31.700 -0.050 0.000 0.858 10 G N 1.277 110.056 108.800 -0.036 0.000 3.088 10 G HA2 0.267 4.231 3.960 0.007 0.000 0.212 10 G HA3 0.267 4.231 3.960 0.007 0.000 0.212 10 G C -0.299 174.593 174.900 -0.014 0.000 1.173 10 G CA 0.264 45.347 45.100 -0.027 0.000 0.779 10 G HN 0.429 nan 8.290 nan 0.000 0.540 11 L N 0.356 121.573 121.223 -0.010 0.000 2.543 11 L HA 0.666 5.010 4.340 0.007 0.000 0.265 11 L C -1.387 175.494 176.870 0.019 0.000 0.945 11 L CA -0.746 54.109 54.840 0.025 0.000 0.869 11 L CB 2.466 44.551 42.059 0.043 0.000 1.294 11 L HN -0.140 nan 8.230 nan 0.000 0.405 12 V N 3.986 123.919 119.914 0.033 0.000 2.808 12 V HA 0.508 4.632 4.120 0.007 0.000 0.308 12 V C -0.501 175.611 176.094 0.030 0.000 1.099 12 V CA -1.044 61.261 62.300 0.009 0.000 0.920 12 V CB 2.148 33.952 31.823 -0.031 0.000 1.014 12 V HN 0.631 nan 8.190 nan 0.000 0.425 13 K N 3.412 123.822 120.400 0.017 0.000 2.218 13 K HA 0.402 4.726 4.320 0.007 0.000 0.276 13 K C -2.610 173.990 176.600 0.000 0.000 1.022 13 K CA -1.580 54.716 56.287 0.014 0.000 0.946 13 K CB 0.971 33.474 32.500 0.005 0.000 1.000 13 K HN 0.348 nan 8.250 nan 0.000 0.468 14 P HA -0.126 nan 4.420 nan 0.000 0.264 14 P C 0.297 177.588 177.300 -0.015 0.000 1.183 14 P CA 0.707 63.803 63.100 -0.008 0.000 0.763 14 P CB 0.580 32.273 31.700 -0.012 0.000 0.807 15 S N 0.018 115.707 115.700 -0.018 0.000 2.765 15 S HA -0.185 4.289 4.470 0.007 0.000 0.266 15 S C 0.456 175.039 174.600 -0.028 0.000 1.302 15 S CA 0.790 58.977 58.200 -0.023 0.000 1.274 15 S CB -1.763 61.424 63.200 -0.021 0.000 1.559 15 S HN 0.493 nan 8.310 nan 0.000 0.658 16 Q N 1.178 120.961 119.800 -0.029 0.000 2.239 16 Q HA 0.625 4.969 4.340 0.007 0.000 0.193 16 Q C 0.066 176.035 176.000 -0.053 0.000 1.004 16 Q CA 0.027 55.808 55.803 -0.037 0.000 1.040 16 Q CB 0.174 28.893 28.738 -0.032 0.000 1.149 16 Q HN 0.492 nan 8.270 nan 0.000 0.535 17 T N 1.122 115.637 114.554 -0.064 0.000 2.837 17 T HA 0.499 4.853 4.350 0.007 0.000 0.285 17 T C -0.174 174.460 174.700 -0.111 0.000 0.984 17 T CA -0.560 61.486 62.100 -0.089 0.000 1.049 17 T CB 0.603 69.419 68.868 -0.087 0.000 0.947 17 T HN 0.295 nan 8.240 nan 0.000 0.472 18 L N 2.479 123.610 121.223 -0.153 0.000 2.289 18 L HA 0.600 4.944 4.340 0.007 0.000 0.285 18 L C -0.309 176.408 176.870 -0.255 0.000 1.049 18 L CA -0.083 54.631 54.840 -0.211 0.000 0.804 18 L CB 1.052 42.947 42.059 -0.273 0.000 1.195 18 L HN 0.578 nan 8.230 nan 0.000 0.428 19 S N 5.361 120.917 115.700 -0.240 0.000 2.532 19 S HA 0.751 5.225 4.470 0.007 0.000 0.299 19 S C -0.931 173.519 174.600 -0.250 0.000 1.105 19 S CA -0.509 57.550 58.200 -0.236 0.000 1.018 19 S CB 1.558 64.666 63.200 -0.152 0.000 1.021 19 S HN 0.476 nan 8.310 nan 0.000 0.483 20 L N 1.878 122.926 121.223 -0.292 0.000 2.434 20 L HA 0.597 4.941 4.340 0.007 0.000 0.260 20 L C -0.531 176.291 176.870 -0.079 0.000 0.983 20 L CA -0.654 54.065 54.840 -0.201 0.000 0.820 20 L CB 2.680 44.576 42.059 -0.272 0.000 1.361 20 L HN 0.471 nan 8.230 nan 0.000 0.410 21 T N 0.522 115.083 114.554 0.011 0.000 2.823 21 T HA 0.301 4.655 4.350 0.007 0.000 0.279 21 T C -0.969 173.741 174.700 0.015 0.000 0.998 21 T CA -0.284 61.828 62.100 0.019 0.000 0.994 21 T CB 1.609 70.462 68.868 -0.024 0.000 0.960 21 T HN 0.573 nan 8.240 nan 0.000 0.448 22 c N 4.039 122.528 118.600 -0.186 0.000 2.303 22 c HA 0.671 5.245 4.570 0.007 0.000 0.326 22 c C 0.533 174.466 174.090 -0.263 0.000 1.285 22 c CA -0.276 55.832 56.329 -0.368 0.000 1.675 22 c CB -0.743 41.200 42.510 -0.945 0.000 2.289 22 c HN 0.936 nan 8.230 nan 0.000 0.512 23 T N 4.947 119.422 114.554 -0.132 0.000 2.875 23 T HA 0.548 4.902 4.350 0.007 0.000 0.284 23 T C -0.467 174.195 174.700 -0.063 0.000 0.995 23 T CA -0.393 61.657 62.100 -0.084 0.000 1.060 23 T CB 1.385 70.224 68.868 -0.049 0.000 0.967 23 T HN 0.555 nan 8.240 nan 0.000 0.476 24 V N 2.933 122.802 119.914 -0.075 0.000 2.531 24 V HA 0.530 4.654 4.120 0.007 0.000 0.301 24 V C -0.175 175.881 176.094 -0.064 0.000 1.034 24 V CA -0.740 61.518 62.300 -0.070 0.000 0.865 24 V CB 2.020 33.741 31.823 -0.170 0.000 0.995 24 V HN 1.079 nan 8.190 nan 0.000 0.424 25 S N 2.136 117.811 115.700 -0.043 0.000 2.704 25 S HA 0.816 5.290 4.470 0.007 0.000 0.305 25 S C 0.826 175.393 174.600 -0.054 0.000 1.107 25 S CA -0.142 58.034 58.200 -0.040 0.000 0.993 25 S CB 1.681 64.868 63.200 -0.023 0.000 1.110 25 S HN 1.865 nan 8.310 nan 0.000 0.534 26 G N -0.577 108.197 108.800 -0.044 0.000 2.149 26 G HA2 0.336 4.300 3.960 0.007 0.000 0.235 26 G HA3 0.336 4.300 3.960 0.007 0.000 0.235 26 G C 0.382 175.253 174.900 -0.047 0.000 1.018 26 G CA -0.014 45.056 45.100 -0.050 0.000 0.728 26 G HN 1.788 nan 8.290 nan 0.000 0.508 27 G N -1.693 107.092 108.800 -0.025 0.000 2.322 27 G HA2 0.580 4.544 3.960 0.007 0.000 0.289 27 G HA3 0.580 4.544 3.960 0.007 0.000 0.289 27 G C -0.187 174.722 174.900 0.015 0.000 1.687 27 G CA 0.529 45.635 45.100 0.010 0.000 0.944 27 G HN 1.991 nan 8.290 nan 0.000 0.718 28 S N 1.034 116.758 115.700 0.040 0.000 2.576 28 S HA 0.353 4.827 4.470 0.007 0.000 0.276 28 S C 1.506 176.132 174.600 0.044 0.000 1.339 28 S CA -0.017 58.195 58.200 0.021 0.000 1.039 28 S CB 1.122 64.341 63.200 0.032 0.000 0.902 28 S HN 1.146 nan 8.310 nan 0.000 0.516 29 I N 2.447 122.970 120.570 -0.079 0.000 2.928 29 I HA 0.011 4.185 4.170 0.007 0.000 0.266 29 I C 0.472 176.622 176.117 0.055 0.000 1.234 29 I CA 0.375 61.531 61.300 -0.240 0.000 1.483 29 I CB -0.078 37.614 38.000 -0.513 0.000 1.097 29 I HN 0.598 nan 8.210 nan 0.000 0.455 30 S N 0.738 116.489 115.700 0.084 0.000 2.473 30 S HA 0.328 4.802 4.470 0.007 0.000 0.312 30 S C -0.366 174.246 174.600 0.020 0.000 1.087 30 S CA -0.116 58.162 58.200 0.130 0.000 1.077 30 S CB 0.407 63.686 63.200 0.130 0.000 1.065 30 S HN 0.362 nan 8.310 nan 0.000 0.510 31 S N 2.066 117.646 115.700 -0.199 0.000 2.560 31 S HA 0.476 4.950 4.470 0.007 0.000 0.283 31 S C 0.968 175.012 174.600 -0.927 0.000 1.141 31 S CA -0.289 57.657 58.200 -0.422 0.000 0.902 31 S CB 0.805 64.037 63.200 0.054 0.000 1.104 31 S HN 0.614 nan 8.310 nan 0.000 0.454 32 G N 1.930 110.073 108.800 -1.096 0.000 2.498 32 G HA2 -0.091 3.873 3.960 0.007 0.000 0.219 32 G HA3 -0.091 3.873 3.960 0.007 0.000 0.219 32 G C 0.597 175.440 174.900 -0.096 0.000 1.119 32 G CA 0.855 45.604 45.100 -0.585 0.000 0.766 32 G HN 0.772 nan 8.290 nan 0.000 0.552 33 D N -0.909 119.265 120.400 -0.377 0.000 2.347 33 D HA 0.085 4.729 4.640 0.007 0.000 0.213 33 D C -0.170 175.563 176.300 -0.945 0.000 0.985 33 D CA 0.447 54.088 54.000 -0.599 0.000 0.879 33 D CB 0.142 40.388 40.800 -0.923 0.000 0.919 33 D HN 0.450 nan 8.370 nan 0.000 0.526 34 Y N -0.771 119.361 120.300 -0.279 0.000 2.425 34 Y HA 0.362 4.916 4.550 0.006 0.000 0.344 34 Y C -0.437 175.091 175.900 -0.620 0.000 0.969 34 Y CA -1.236 56.496 58.100 -0.614 0.000 1.052 34 Y CB 1.245 39.119 38.460 -0.977 0.000 1.215 34 Y HN -0.223 nan 8.280 nan 0.000 0.451 35 Y N 1.110 121.140 120.300 -0.451 0.000 2.313 35 Y HA 0.209 4.763 4.550 0.007 0.000 0.332 35 Y C -0.758 174.824 175.900 -0.529 0.000 1.071 35 Y CA -1.066 56.782 58.100 -0.422 0.000 1.169 35 Y CB 0.968 39.071 38.460 -0.595 0.000 1.192 35 Y HN 0.570 nan 8.280 nan 0.000 0.487 36 W N 2.696 124.028 121.300 0.053 0.000 2.335 36 W HA 0.533 5.195 4.660 0.005 0.000 0.307 36 W C -0.484 175.887 176.519 -0.245 0.000 1.117 36 W CA -0.354 56.737 57.345 -0.425 0.000 1.228 36 W CB 1.155 29.904 29.460 -1.185 0.000 1.240 36 W HN 0.333 nan 8.180 nan 0.000 0.468 37 S N 1.402 117.151 115.700 0.081 0.000 2.677 37 S HA 0.677 5.151 4.470 0.007 0.000 0.304 37 S C -1.624 173.022 174.600 0.078 0.000 1.108 37 S CA -0.927 57.440 58.200 0.278 0.000 0.944 37 S CB 1.596 65.068 63.200 0.452 0.000 1.127 37 S HN 0.440 nan 8.310 nan 0.000 0.511 38 W N 0.452 121.898 121.300 0.242 0.000 2.998 38 W HA 0.734 5.399 4.660 0.008 0.000 0.335 38 W C -1.302 175.258 176.519 0.069 0.000 1.110 38 W CA -0.356 57.094 57.345 0.175 0.000 1.230 38 W CB 1.162 30.734 29.460 0.187 0.000 1.405 38 W HN 0.386 nan 8.180 nan 0.000 0.493 39 I N 2.937 123.732 120.570 0.375 0.000 2.802 39 I HA 0.530 4.705 4.170 0.007 0.000 0.298 39 I C -0.408 175.913 176.117 0.339 0.000 1.176 39 I CA -1.102 60.372 61.300 0.290 0.000 1.025 39 I CB 2.229 40.343 38.000 0.191 0.000 1.243 39 I HN 0.417 nan 8.210 nan 0.000 0.424 40 R N 3.844 124.449 120.500 0.175 0.000 2.837 40 R HA 0.823 5.167 4.340 0.007 0.000 0.271 40 R C -1.407 174.900 176.300 0.012 0.000 0.993 40 R CA -0.874 55.188 56.100 -0.064 0.000 0.931 40 R CB 2.153 32.142 30.300 -0.519 0.000 1.206 40 R HN 0.647 nan 8.270 nan 0.000 0.474 41 Q N 2.230 122.002 119.800 -0.046 0.000 2.483 41 Q HA 0.370 4.714 4.340 0.007 0.000 0.245 41 Q C -2.670 173.318 176.000 -0.019 0.000 0.902 41 Q CA -2.022 53.803 55.803 0.037 0.000 0.767 41 Q CB 2.529 31.367 28.738 0.168 0.000 1.341 41 Q HN 0.468 nan 8.270 nan 0.000 0.453 42 P HA 0.149 nan 4.420 nan 0.000 0.268 42 P C -2.562 174.754 177.300 0.027 0.000 1.205 42 P CA -1.023 62.077 63.100 0.001 0.000 0.771 42 P CB 0.043 31.751 31.700 0.014 0.000 0.858 43 P HA 0.043 nan 4.420 nan 0.000 0.261 43 P C 0.958 178.285 177.300 0.044 0.000 1.183 43 P CA 1.355 64.480 63.100 0.042 0.000 0.761 43 P CB -0.106 31.622 31.700 0.046 0.000 0.785 44 G N 1.563 110.388 108.800 0.043 0.000 2.143 44 G HA2 -0.255 3.709 3.960 0.007 0.000 0.249 44 G HA3 -0.255 3.709 3.960 0.007 0.000 0.249 44 G C 0.103 175.026 174.900 0.038 0.000 0.981 44 G CA 0.202 45.327 45.100 0.041 0.000 0.665 44 G HN 0.546 nan 8.290 nan 0.000 0.528 45 K N -1.007 119.417 120.400 0.040 0.000 2.263 45 K HA 0.694 5.018 4.320 0.007 0.000 0.249 45 K C 0.954 177.581 176.600 0.044 0.000 1.076 45 K CA -0.294 56.017 56.287 0.040 0.000 0.884 45 K CB 1.080 33.603 32.500 0.038 0.000 1.394 45 K HN 0.358 nan 8.250 nan 0.000 0.476 46 G N 0.206 109.034 108.800 0.048 0.000 2.563 46 G HA2 0.397 4.361 3.960 0.007 0.000 0.283 46 G HA3 0.397 4.361 3.960 0.007 0.000 0.283 46 G C -0.741 174.205 174.900 0.076 0.000 1.309 46 G CA -0.657 44.478 45.100 0.058 0.000 1.022 46 G HN 0.320 nan 8.290 nan 0.000 0.501 47 L N -0.004 121.276 121.223 0.095 0.000 2.326 47 L HA 0.414 4.758 4.340 0.007 0.000 0.278 47 L C 0.389 177.356 176.870 0.162 0.000 1.092 47 L CA -0.160 54.762 54.840 0.136 0.000 0.810 47 L CB 1.372 43.522 42.059 0.152 0.000 1.153 47 L HN 0.540 nan 8.230 nan 0.000 0.439 48 E N 2.434 122.741 120.200 0.179 0.000 2.256 48 E HA 0.142 4.496 4.350 0.007 0.000 0.268 48 E C -1.747 175.024 176.600 0.286 0.000 0.877 48 E CA -0.824 55.700 56.400 0.206 0.000 0.757 48 E CB 1.529 31.308 29.700 0.131 0.000 1.183 48 E HN 0.483 nan 8.360 nan 0.000 0.418 49 W N 6.444 127.839 121.300 0.158 0.000 2.287 49 W HA 0.298 4.961 4.660 0.006 0.000 0.313 49 W C -0.242 176.394 176.519 0.196 0.000 1.267 49 W CA -0.190 57.272 57.345 0.196 0.000 1.201 49 W CB 0.527 30.127 29.460 0.233 0.000 1.196 49 W HN 0.654 nan 8.180 nan 0.000 0.536 50 I N 4.260 124.577 120.570 -0.422 0.000 2.685 50 I HA 0.420 4.594 4.170 0.007 0.000 0.251 50 I C 1.419 177.013 176.117 -0.871 0.000 1.102 50 I CA 0.882 61.931 61.300 -0.420 0.000 1.442 50 I CB -0.329 37.638 38.000 -0.055 0.000 1.194 50 I HN 0.608 nan 8.210 nan 0.000 0.448 51 G N -0.618 107.606 108.800 -0.960 0.000 2.336 51 G HA2 0.310 4.274 3.960 0.007 0.000 0.286 51 G HA3 0.310 4.274 3.960 0.007 0.000 0.286 51 G C -2.028 172.945 174.900 0.121 0.000 1.269 51 G CA -0.274 44.368 45.100 -0.765 0.000 0.873 51 G HN 0.200 nan 8.290 nan 0.000 0.494 52 Y N -1.521 118.892 120.300 0.190 0.000 2.625 52 Y HA 0.862 5.416 4.550 0.007 0.000 0.338 52 Y C -1.318 174.690 175.900 0.180 0.000 1.123 52 Y CA -1.483 56.760 58.100 0.239 0.000 1.046 52 Y CB 1.886 40.461 38.460 0.192 0.000 1.299 52 Y HN 0.829 nan 8.280 nan 0.000 0.464 53 I N 2.156 123.077 120.570 0.585 0.000 2.730 53 I HA 0.515 4.689 4.170 0.007 0.000 0.298 53 I C -1.985 174.562 176.117 0.717 0.000 1.089 53 I CA -1.039 60.575 61.300 0.523 0.000 1.041 53 I CB 2.127 40.360 38.000 0.389 0.000 1.235 53 I HN 0.794 nan 8.210 nan 0.000 0.423 54 Y N 5.786 126.389 120.300 0.505 0.000 2.509 54 Y HA 0.254 4.807 4.550 0.006 0.000 0.341 54 Y C 0.356 176.528 175.900 0.453 0.000 1.038 54 Y CA -1.094 57.320 58.100 0.523 0.000 1.089 54 Y CB 1.150 39.935 38.460 0.541 0.000 1.241 54 Y HN 0.602 nan 8.280 nan 0.000 0.468 55 Y N 0.941 121.189 120.300 -0.087 0.000 2.446 55 Y HA -0.123 4.432 4.550 0.008 0.000 0.287 55 Y C 1.737 177.553 175.900 -0.139 0.000 1.159 55 Y CA 1.384 59.405 58.100 -0.132 0.000 1.297 55 Y CB -1.315 37.039 38.460 -0.178 0.000 0.974 55 Y HN 0.410 nan 8.280 nan 0.000 0.557 56 S N -1.037 114.396 115.700 -0.445 0.000 2.562 56 S HA 0.362 4.836 4.470 0.007 0.000 0.221 56 S C 1.846 176.404 174.600 -0.070 0.000 0.975 56 S CA 0.536 58.514 58.200 -0.369 0.000 0.918 56 S CB -0.504 62.602 63.200 -0.157 0.000 0.772 56 S HN 1.078 nan 8.310 nan 0.000 0.531 57 G N 1.132 109.964 108.800 0.053 0.000 2.313 57 G HA2 -0.252 3.712 3.960 0.007 0.000 0.215 57 G HA3 -0.252 3.712 3.960 0.007 0.000 0.215 57 G C 0.328 175.307 174.900 0.132 0.000 1.023 57 G CA 0.065 45.217 45.100 0.087 0.000 0.626 57 G HN 1.439 nan 8.290 nan 0.000 0.503 58 S N 0.751 116.556 115.700 0.176 0.000 2.585 58 S HA 0.670 5.144 4.470 0.007 0.000 0.273 58 S C 0.197 174.867 174.600 0.116 0.000 1.339 58 S CA 1.087 59.368 58.200 0.134 0.000 1.028 58 S CB 1.710 64.999 63.200 0.148 0.000 0.906 58 S HN 1.854 nan 8.310 nan 0.000 0.528 59 T N -1.464 113.023 114.554 -0.111 0.000 2.864 59 T HA 0.681 5.035 4.350 0.007 0.000 0.299 59 T C -1.826 172.437 174.700 -0.728 0.000 1.166 59 T CA -0.780 61.074 62.100 -0.409 0.000 1.007 59 T CB 1.941 70.540 68.868 -0.449 0.000 1.219 59 T HN 0.636 nan 8.240 nan 0.000 0.506 60 D N -0.163 119.590 120.400 -1.078 0.000 2.966 60 D HA 0.432 5.076 4.640 0.007 0.000 0.222 60 D C -1.791 174.130 176.300 -0.633 0.000 1.292 60 D CA -0.331 53.183 54.000 -0.809 0.000 0.907 60 D CB 1.293 41.673 40.800 -0.701 0.000 1.621 60 D HN 0.660 nan 8.370 nan 0.000 0.557 61 Y N 1.285 121.468 120.300 -0.195 0.000 2.485 61 Y HA 0.373 4.927 4.550 0.006 0.000 0.345 61 Y C 0.888 176.693 175.900 -0.159 0.000 0.998 61 Y CA -1.374 56.562 58.100 -0.272 0.000 1.059 61 Y CB 1.497 39.854 38.460 -0.171 0.000 1.234 61 Y HN 0.235 nan 8.280 nan 0.000 0.461 62 N N 3.382 122.028 118.700 -0.089 0.000 2.452 62 N HA 0.075 4.819 4.740 0.007 0.000 0.266 62 N C -2.005 173.560 175.510 0.093 0.000 1.209 62 N CA -1.495 51.611 53.050 0.094 0.000 0.929 62 N CB 1.224 39.750 38.487 0.065 0.000 1.063 62 N HN 0.382 nan 8.380 nan 0.000 0.472 63 P HA -0.105 nan 4.420 nan 0.000 0.223 63 P C 1.155 178.491 177.300 0.060 0.000 1.144 63 P CA 0.932 64.081 63.100 0.082 0.000 0.783 63 P CB 0.131 31.881 31.700 0.084 0.000 0.771 64 S N -0.889 114.853 115.700 0.070 0.000 2.442 64 S HA -0.116 4.358 4.470 0.007 0.000 0.236 64 S C 1.493 176.108 174.600 0.027 0.000 1.007 64 S CA 1.018 59.250 58.200 0.053 0.000 0.965 64 S CB -1.364 61.878 63.200 0.070 0.000 0.773 64 S HN 0.125 nan 8.310 nan 0.000 0.504 65 L N 0.618 121.846 121.223 0.008 0.000 2.629 65 L HA 0.342 4.686 4.340 0.007 0.000 0.230 65 L C 0.531 177.379 176.870 -0.036 0.000 1.151 65 L CA -0.075 54.750 54.840 -0.025 0.000 0.924 65 L CB -0.455 41.566 42.059 -0.064 0.000 1.137 65 L HN 0.144 nan 8.230 nan 0.000 0.457 66 K N 0.015 120.408 120.400 -0.011 0.000 3.156 66 K HA -0.263 4.061 4.320 0.007 0.000 0.266 66 K C 0.714 177.298 176.600 -0.026 0.000 0.966 66 K CA 0.529 56.811 56.287 -0.009 0.000 0.719 66 K CB -1.594 30.902 32.500 -0.007 0.000 1.333 66 K HN 0.318 nan 8.250 nan 0.000 0.468 67 S N -2.243 113.438 115.700 -0.033 0.000 3.270 67 S HA -0.265 4.209 4.470 0.007 0.000 0.293 67 S C 1.021 175.556 174.600 -0.109 0.000 1.278 67 S CA 1.645 59.813 58.200 -0.052 0.000 1.038 67 S CB -0.685 62.507 63.200 -0.015 0.000 1.218 67 S HN 0.572 nan 8.310 nan 0.000 0.659 68 R N 0.394 120.819 120.500 -0.125 0.000 2.276 68 R HA 0.076 4.420 4.340 0.007 0.000 0.203 68 R C 0.864 177.035 176.300 -0.215 0.000 1.017 68 R CA 1.158 57.175 56.100 -0.137 0.000 1.010 68 R CB 0.043 30.283 30.300 -0.101 0.000 0.900 68 R HN 0.530 nan 8.270 nan 0.000 0.469 69 V N -0.782 118.927 119.914 -0.342 0.000 2.532 69 V HA 0.563 4.687 4.120 0.007 0.000 0.295 69 V C -0.075 175.599 176.094 -0.701 0.000 1.041 69 V CA -0.807 61.199 62.300 -0.490 0.000 0.926 69 V CB 1.694 33.191 31.823 -0.544 0.000 0.992 69 V HN 0.091 nan 8.190 nan 0.000 0.457 70 T N 2.110 116.391 114.554 -0.456 0.000 2.900 70 T HA 0.802 5.156 4.350 0.007 0.000 0.295 70 T C -0.639 174.012 174.700 -0.082 0.000 1.044 70 T CA -0.746 61.189 62.100 -0.276 0.000 0.995 70 T CB 1.900 70.715 68.868 -0.088 0.000 1.072 70 T HN 0.705 nan 8.240 nan 0.000 0.473 71 M N 2.147 121.855 119.600 0.180 0.000 2.664 71 M HA 0.717 5.201 4.480 0.007 0.000 0.314 71 M C -0.346 176.103 176.300 0.249 0.000 1.200 71 M CA -0.619 54.837 55.300 0.261 0.000 0.916 71 M CB 2.521 35.387 32.600 0.443 0.000 1.717 71 M HN 1.029 nan 8.290 nan 0.000 0.470 72 S N 0.266 116.123 115.700 0.261 0.000 2.596 72 S HA 0.818 5.292 4.470 0.007 0.000 0.270 72 S C -1.278 173.474 174.600 0.254 0.000 1.155 72 S CA -0.928 57.401 58.200 0.215 0.000 0.827 72 S CB 1.544 64.824 63.200 0.134 0.000 1.130 72 S HN 0.425 nan 8.310 nan 0.000 0.467 73 V N 1.285 121.315 119.914 0.193 0.000 2.732 73 V HA 0.669 4.793 4.120 0.007 0.000 0.310 73 V C -0.953 175.202 176.094 0.102 0.000 1.053 73 V CA -0.416 61.983 62.300 0.165 0.000 0.957 73 V CB 1.784 33.685 31.823 0.131 0.000 1.018 73 V HN 1.041 nan 8.190 nan 0.000 0.452 74 D N 1.336 121.780 120.400 0.074 0.000 2.363 74 D HA 0.191 4.835 4.640 0.007 0.000 0.258 74 D C 1.182 177.492 176.300 0.017 0.000 1.259 74 D CA 0.183 54.207 54.000 0.041 0.000 0.921 74 D CB 1.373 42.193 40.800 0.033 0.000 1.201 74 D HN 0.659 nan 8.370 nan 0.000 0.524 75 T N -0.795 113.769 114.554 0.017 0.000 2.822 75 T HA -0.172 4.182 4.350 0.007 0.000 0.270 75 T C 1.784 176.483 174.700 -0.001 0.000 1.064 75 T CA 1.347 63.450 62.100 0.003 0.000 1.131 75 T CB -0.148 68.731 68.868 0.018 0.000 0.858 75 T HN 0.124 nan 8.240 nan 0.000 0.483 76 S N 1.546 117.249 115.700 0.004 0.000 2.440 76 S HA -0.033 4.441 4.470 0.007 0.000 0.240 76 S C 1.598 176.195 174.600 -0.006 0.000 1.014 76 S CA 1.209 59.409 58.200 0.001 0.000 0.980 76 S CB -0.192 63.010 63.200 0.004 0.000 0.775 76 S HN 0.704 nan 8.310 nan 0.000 0.499 77 K N -0.076 120.317 120.400 -0.011 0.000 2.520 77 K HA 0.235 4.559 4.320 0.007 0.000 0.206 77 K C -0.187 176.393 176.600 -0.033 0.000 1.122 77 K CA -0.172 56.103 56.287 -0.019 0.000 1.045 77 K CB 0.446 32.936 32.500 -0.017 0.000 0.932 77 K HN 0.110 nan 8.250 nan 0.000 0.571 78 N N 2.905 121.580 118.700 -0.041 0.000 2.708 78 N HA -0.194 4.550 4.740 0.007 0.000 0.255 78 N C -1.504 173.950 175.510 -0.095 0.000 1.046 78 N CA 0.871 53.874 53.050 -0.078 0.000 0.715 78 N CB -0.544 37.895 38.487 -0.079 0.000 0.895 78 N HN 0.325 nan 8.380 nan 0.000 0.545 79 Q N 0.214 119.979 119.800 -0.057 0.000 2.389 79 Q HA 0.614 4.958 4.340 0.007 0.000 0.277 79 Q C -0.822 175.226 176.000 0.081 0.000 1.082 79 Q CA -0.948 54.838 55.803 -0.029 0.000 0.810 79 Q CB 1.645 30.364 28.738 -0.031 0.000 1.374 79 Q HN 0.316 nan 8.270 nan 0.000 0.422 80 F N -1.501 118.420 119.950 -0.048 0.000 2.593 80 F HA 0.901 5.431 4.527 0.006 0.000 0.320 80 F C -0.723 175.225 175.800 0.247 0.000 1.060 80 F CA -0.720 57.329 58.000 0.080 0.000 0.940 80 F CB 1.816 40.868 39.000 0.087 0.000 1.268 80 F HN 0.332 nan 8.300 nan 0.000 0.475 81 S N 1.334 117.246 115.700 0.353 0.000 2.661 81 S HA 0.784 5.258 4.470 0.007 0.000 0.285 81 S C -1.940 172.755 174.600 0.158 0.000 1.138 81 S CA -0.679 57.645 58.200 0.207 0.000 0.855 81 S CB 2.069 65.312 63.200 0.072 0.000 1.136 81 S HN 0.863 nan 8.310 nan 0.000 0.484 82 L N 1.975 123.054 121.223 -0.239 0.000 2.385 82 L HA 0.642 4.986 4.340 0.007 0.000 0.273 82 L C -1.470 175.178 176.870 -0.370 0.000 0.990 82 L CA -0.222 54.315 54.840 -0.504 0.000 0.821 82 L CB 1.293 42.585 42.059 -1.278 0.000 1.279 82 L HN 0.422 nan 8.230 nan 0.000 0.412 83 K N 4.715 124.946 120.400 -0.282 0.000 2.292 83 K HA 0.678 5.002 4.320 0.007 0.000 0.257 83 K C -1.531 174.911 176.600 -0.263 0.000 0.940 83 K CA -0.750 55.392 56.287 -0.241 0.000 0.811 83 K CB 2.576 34.979 32.500 -0.162 0.000 1.120 83 K HN 0.414 nan 8.250 nan 0.000 0.428 84 V N 3.246 123.013 119.914 -0.245 0.000 2.409 84 V HA 0.128 4.252 4.120 0.007 0.000 0.290 84 V C -0.244 175.760 176.094 -0.149 0.000 1.017 84 V CA -1.127 61.050 62.300 -0.204 0.000 0.841 84 V CB 1.336 33.040 31.823 -0.198 0.000 1.003 84 V HN 0.870 nan 8.190 nan 0.000 0.426 85 N N 1.982 120.607 118.700 -0.126 0.000 2.458 85 N HA 0.365 5.109 4.740 0.007 0.000 0.271 85 N C 0.169 175.637 175.510 -0.071 0.000 1.210 85 N CA -0.088 52.907 53.050 -0.092 0.000 0.978 85 N CB 1.064 39.502 38.487 -0.081 0.000 1.206 85 N HN 0.485 nan 8.380 nan 0.000 0.536 86 S N -1.977 113.691 115.700 -0.054 0.000 3.628 86 S HA -0.107 4.367 4.470 0.007 0.000 0.373 86 S C 0.118 174.699 174.600 -0.032 0.000 0.968 86 S CA 0.544 58.720 58.200 -0.039 0.000 1.215 86 S CB -2.551 60.627 63.200 -0.035 0.000 0.912 86 S HN 0.944 nan 8.310 nan 0.000 0.495 87 V N -0.595 119.300 119.914 -0.032 0.000 2.834 87 V HA 0.906 5.031 4.120 0.007 0.000 0.301 87 V C 0.640 176.731 176.094 -0.005 0.000 1.066 87 V CA 0.201 62.490 62.300 -0.018 0.000 1.052 87 V CB 1.655 33.464 31.823 -0.023 0.000 1.021 87 V HN 0.780 nan 8.190 nan 0.000 0.480 88 T N -0.471 114.088 114.554 0.009 0.000 2.804 88 T HA 0.728 5.082 4.350 0.007 0.000 0.290 88 T C 1.042 175.760 174.700 0.030 0.000 1.099 88 T CA -0.199 61.909 62.100 0.013 0.000 1.011 88 T CB 1.352 70.225 68.868 0.007 0.000 1.291 88 T HN 1.404 nan 8.240 nan 0.000 0.523 89 A N 0.408 123.245 122.820 0.029 0.000 1.986 89 A HA 0.156 4.480 4.320 0.007 0.000 0.220 89 A C 2.477 180.091 177.584 0.050 0.000 1.171 89 A CA 2.259 54.323 52.037 0.044 0.000 0.640 89 A CB -1.612 17.408 19.000 0.033 0.000 0.811 89 A HN 1.506 nan 8.150 nan 0.000 0.451 90 A N -0.658 122.185 122.820 0.039 0.000 2.234 90 A HA -0.116 4.208 4.320 0.007 0.000 0.216 90 A C 1.346 178.962 177.584 0.053 0.000 1.167 90 A CA 1.550 53.611 52.037 0.040 0.000 0.698 90 A CB -0.332 18.686 19.000 0.030 0.000 0.779 90 A HN 0.516 nan 8.150 nan 0.000 0.475 91 D N -0.740 119.703 120.400 0.072 0.000 2.379 91 D HA 0.039 4.683 4.640 0.007 0.000 0.208 91 D C 0.050 176.458 176.300 0.180 0.000 1.065 91 D CA 0.324 54.398 54.000 0.122 0.000 0.848 91 D CB -0.024 40.843 40.800 0.111 0.000 0.949 91 D HN 0.227 nan 8.370 nan 0.000 0.509 92 T N 1.612 116.244 114.554 0.129 0.000 2.908 92 T HA 0.390 4.744 4.350 0.007 0.000 0.301 92 T C 0.246 174.999 174.700 0.088 0.000 1.019 92 T CA 0.121 62.304 62.100 0.138 0.000 1.152 92 T CB 0.915 69.851 68.868 0.113 0.000 0.966 92 T HN 0.176 nan 8.240 nan 0.000 0.540 93 A N 2.670 125.543 122.820 0.089 0.000 2.571 93 A HA 0.505 4.829 4.320 0.007 0.000 0.296 93 A C -0.791 176.755 177.584 -0.063 0.000 1.005 93 A CA -0.867 51.111 52.037 -0.098 0.000 0.682 93 A CB 0.722 19.466 19.000 -0.427 0.000 1.292 93 A HN 0.598 nan 8.150 nan 0.000 0.420 94 V N 2.244 122.095 119.914 -0.105 0.000 2.479 94 V HA 0.230 4.354 4.120 0.007 0.000 0.281 94 V C -0.694 175.246 176.094 -0.257 0.000 1.031 94 V CA 0.593 62.812 62.300 -0.135 0.000 1.038 94 V CB -0.195 31.523 31.823 -0.175 0.000 0.981 94 V HN 0.641 nan 8.190 nan 0.000 0.478 95 Y N 5.000 125.220 120.300 -0.132 0.000 2.326 95 Y HA 0.505 5.059 4.550 0.006 0.000 0.337 95 Y C -0.104 175.777 175.900 -0.031 0.000 1.023 95 Y CA -0.320 57.793 58.100 0.021 0.000 1.143 95 Y CB 0.938 39.457 38.460 0.099 0.000 1.183 95 Y HN 0.524 nan 8.280 nan 0.000 0.485 96 Y N 1.968 122.517 120.300 0.414 0.000 2.409 96 Y HA 0.498 5.052 4.550 0.006 0.000 0.339 96 Y C 0.221 176.185 175.900 0.107 0.000 1.033 96 Y CA -1.200 57.081 58.100 0.301 0.000 1.094 96 Y CB 1.218 39.895 38.460 0.362 0.000 1.210 96 Y HN 0.682 nan 8.280 nan 0.000 0.456 97 c N 0.955 119.515 118.600 -0.067 0.000 2.366 97 c HA 1.008 5.582 4.570 0.007 0.000 0.345 97 c C -0.038 173.948 174.090 -0.174 0.000 1.209 97 c CA -0.698 55.348 56.329 -0.471 0.000 2.050 97 c CB 0.115 42.098 42.510 -0.878 0.000 2.359 97 c HN 0.995 nan 8.230 nan 0.000 0.527 98 A N 2.604 125.280 122.820 -0.240 0.000 2.594 98 A HA 0.834 5.159 4.320 0.007 0.000 0.295 98 A C -0.796 176.716 177.584 -0.121 0.000 1.071 98 A CA -0.691 51.111 52.037 -0.391 0.000 0.685 98 A CB 1.235 19.493 19.000 -1.236 0.000 1.285 98 A HN 1.068 nan 8.150 nan 0.000 0.405 99 R N 0.739 121.186 120.500 -0.088 0.000 2.536 99 R HA 0.708 5.052 4.340 0.007 0.000 0.279 99 R C -1.525 174.735 176.300 -0.067 0.000 1.001 99 R CA -0.333 55.668 56.100 -0.165 0.000 1.027 99 R CB 1.383 31.539 30.300 -0.240 0.000 1.096 99 R HN 0.506 nan 8.270 nan 0.000 0.502 100 V N 2.293 122.115 119.914 -0.153 0.000 2.487 100 V HA 0.195 4.319 4.120 0.007 0.000 0.298 100 V C -0.244 175.767 176.094 -0.138 0.000 1.028 100 V CA -0.609 61.613 62.300 -0.129 0.000 0.860 100 V CB 1.729 33.459 31.823 -0.156 0.000 0.991 100 V HN 0.819 nan 8.190 nan 0.000 0.427 101 S N 4.875 120.536 115.700 -0.065 0.000 2.473 101 S HA 0.337 4.811 4.470 0.007 0.000 0.312 101 S C 1.157 175.598 174.600 -0.266 0.000 1.087 101 S CA -0.512 57.662 58.200 -0.044 0.000 1.077 101 S CB -0.194 63.064 63.200 0.097 0.000 1.065 101 S HN 0.543 nan 8.310 nan 0.000 0.510 102 I N 3.688 123.950 120.570 -0.515 0.000 2.335 102 I HA -0.144 4.030 4.170 0.007 0.000 0.251 102 I C 0.991 176.642 176.117 -0.776 0.000 1.129 102 I CA 1.532 62.362 61.300 -0.784 0.000 1.402 102 I CB -0.228 37.041 38.000 -1.219 0.000 1.069 102 I HN 0.603 nan 8.210 nan 0.000 0.424 103 F N -0.111 119.684 119.950 -0.260 0.000 2.721 103 F HA 0.300 4.831 4.527 0.006 0.000 0.301 103 F C 1.839 177.561 175.800 -0.131 0.000 1.096 103 F CA 0.070 57.959 58.000 -0.185 0.000 1.308 103 F CB -0.530 38.357 39.000 -0.188 0.000 1.086 103 F HN -0.099 nan 8.300 nan 0.000 0.587 104 G N 0.417 109.219 108.800 0.003 0.000 3.372 104 G HA2 0.147 4.111 3.960 0.007 0.000 0.178 104 G HA3 0.147 4.111 3.960 0.007 0.000 0.178 104 G C 1.397 176.278 174.900 -0.031 0.000 1.817 104 G CA 0.521 45.626 45.100 0.008 0.000 0.996 104 G HN 0.071 nan 8.290 nan 0.000 0.559 105 V N -1.481 118.418 119.914 -0.026 0.000 2.759 105 V HA 0.276 4.400 4.120 0.007 0.000 0.256 105 V C 1.956 177.998 176.094 -0.087 0.000 1.080 105 V CA 1.655 63.930 62.300 -0.042 0.000 1.101 105 V CB -0.824 30.987 31.823 -0.020 0.000 0.698 105 V HN 2.097 nan 8.190 nan 0.000 0.477 106 G N -0.392 108.332 108.800 -0.127 0.000 2.143 106 G HA2 -0.221 3.743 3.960 0.007 0.000 0.248 106 G HA3 -0.221 3.743 3.960 0.007 0.000 0.248 106 G C 0.249 175.007 174.900 -0.237 0.000 0.991 106 G CA 0.940 45.923 45.100 -0.196 0.000 0.689 106 G HN 1.338 nan 8.290 nan 0.000 0.522 107 T N -1.464 112.956 114.554 -0.223 0.000 2.787 107 T HA 0.604 4.958 4.350 0.007 0.000 0.297 107 T C -0.314 174.237 174.700 -0.248 0.000 1.221 107 T CA -0.729 61.163 62.100 -0.347 0.000 1.006 107 T CB 0.559 69.272 68.868 -0.257 0.000 1.328 107 T HN 0.686 nan 8.240 nan 0.000 0.509 108 F N 3.364 123.284 119.950 -0.049 0.000 2.549 108 F HA 0.140 4.671 4.527 0.006 0.000 0.400 108 F C 1.386 177.206 175.800 0.032 0.000 1.011 108 F CA 0.076 58.007 58.000 -0.115 0.000 1.148 108 F CB -0.116 38.725 39.000 -0.264 0.000 0.993 108 F HN 0.637 nan 8.300 nan 0.000 0.540 109 D N 1.577 122.072 120.400 0.157 0.000 3.032 109 D HA 0.030 4.674 4.640 0.007 0.000 0.280 109 D C -0.317 176.061 176.300 0.131 0.000 1.381 109 D CA 0.308 54.385 54.000 0.129 0.000 1.068 109 D CB -0.717 40.130 40.800 0.078 0.000 1.148 109 D HN 0.372 nan 8.370 nan 0.000 0.401 110 Y N -0.443 119.920 120.300 0.105 0.000 2.304 110 Y HA 0.409 4.962 4.550 0.004 0.000 0.328 110 Y C -0.324 175.641 175.900 0.108 0.000 1.123 110 Y CA -0.753 57.443 58.100 0.161 0.000 1.218 110 Y CB 0.822 39.334 38.460 0.085 0.000 1.207 110 Y HN 0.005 nan 8.280 nan 0.000 0.495 111 W N 0.725 122.122 121.300 0.162 0.000 2.799 111 W HA 0.649 5.312 4.660 0.005 0.000 0.349 111 W C 0.298 176.905 176.519 0.146 0.000 1.100 111 W CA -1.289 56.120 57.345 0.107 0.000 1.174 111 W CB 1.047 30.505 29.460 -0.003 0.000 1.427 111 W HN 0.659 nan 8.180 nan 0.000 0.547 112 G N 0.891 109.930 108.800 0.399 0.000 2.651 112 G HA2 0.177 4.142 3.960 0.007 0.000 0.260 112 G HA3 0.177 4.142 3.960 0.007 0.000 0.260 112 G C 0.701 175.822 174.900 0.368 0.000 1.216 112 G CA -0.344 44.940 45.100 0.307 0.000 0.913 112 G HN 0.553 nan 8.290 nan 0.000 0.535 113 Q N -0.080 119.863 119.800 0.238 0.000 2.436 113 Q HA 0.173 4.517 4.340 0.007 0.000 0.209 113 Q C 0.905 177.024 176.000 0.197 0.000 0.965 113 Q CA 1.104 57.029 55.803 0.204 0.000 0.910 113 Q CB -0.503 28.304 28.738 0.116 0.000 0.980 113 Q HN 1.809 nan 8.270 nan 0.000 0.491 114 G N 0.326 109.199 108.800 0.121 0.000 2.722 114 G HA2 -0.170 3.794 3.960 0.007 0.000 0.686 114 G HA3 -0.170 3.794 3.960 0.007 0.000 0.686 114 G C -0.901 173.917 174.900 -0.135 0.000 1.282 114 G CA 0.006 44.927 45.100 -0.299 0.000 0.817 114 G HN 0.445 nan 8.290 nan 0.000 0.605 115 T N 0.895 115.379 114.554 -0.117 0.000 2.971 115 T HA 0.551 4.905 4.350 0.007 0.000 0.304 115 T C -0.405 174.313 174.700 0.030 0.000 1.038 115 T CA -0.387 61.704 62.100 -0.015 0.000 1.007 115 T CB 1.243 70.128 68.868 0.029 0.000 1.055 115 T HN 1.695 nan 8.240 nan 0.000 0.451 116 L N 6.445 127.678 121.223 0.018 0.000 2.313 116 L HA 0.678 5.022 4.340 0.007 0.000 0.282 116 L C -0.949 175.962 176.870 0.068 0.000 1.092 116 L CA 0.159 55.027 54.840 0.047 0.000 0.831 116 L CB 0.621 42.686 42.059 0.010 0.000 1.159 116 L HN 0.483 nan 8.230 nan 0.000 0.442 117 V N 4.351 124.350 119.914 0.143 0.000 2.409 117 V HA 0.505 4.630 4.120 0.007 0.000 0.291 117 V C 0.016 176.179 176.094 0.116 0.000 1.020 117 V CA -0.542 61.810 62.300 0.087 0.000 0.848 117 V CB 1.657 33.474 31.823 -0.010 0.000 0.990 117 V HN 0.854 nan 8.190 nan 0.000 0.430 118 T N 4.124 118.727 114.554 0.082 0.000 2.794 118 T HA 0.585 4.939 4.350 0.007 0.000 0.280 118 T C -0.278 174.494 174.700 0.120 0.000 0.987 118 T CA -0.485 61.686 62.100 0.117 0.000 0.993 118 T CB 1.733 70.680 68.868 0.130 0.000 0.939 118 T HN 0.334 nan 8.240 nan 0.000 0.449 119 V N 2.980 122.967 119.914 0.121 0.000 2.347 119 V HA 0.787 4.911 4.120 0.007 0.000 0.280 119 V C 0.115 176.274 176.094 0.107 0.000 1.021 119 V CA -0.359 61.998 62.300 0.094 0.000 0.847 119 V CB 1.021 32.881 31.823 0.062 0.000 0.990 119 V HN 1.008 nan 8.190 nan 0.000 0.444 120 S N 2.816 118.579 115.700 0.105 0.000 2.586 120 S HA 0.333 4.807 4.470 0.007 0.000 0.277 120 S C 0.428 175.027 174.600 -0.001 0.000 1.131 120 S CA 0.134 58.374 58.200 0.066 0.000 0.848 120 S CB 1.924 65.229 63.200 0.176 0.000 1.091 120 S HN 0.986 nan 8.310 nan 0.000 0.453 121 S N 1.755 117.391 115.700 -0.107 0.000 2.540 121 S HA 0.543 5.017 4.470 0.007 0.000 0.218 121 S C 0.793 175.251 174.600 -0.236 0.000 0.977 121 S CA 0.248 58.376 58.200 -0.121 0.000 0.918 121 S CB 0.007 63.150 63.200 -0.096 0.000 0.806 121 S HN 1.233 nan 8.310 nan 0.000 0.496 122 A N 1.731 124.235 122.820 -0.527 0.000 2.445 122 A HA 0.616 4.940 4.320 0.007 0.000 0.242 122 A C 0.486 177.790 177.584 -0.467 0.000 1.075 122 A CA -0.313 51.255 52.037 -0.782 0.000 0.777 122 A CB 0.193 18.230 19.000 -1.606 0.000 1.013 122 A HN 0.405 nan 8.150 nan 0.000 0.493 123 S N 0.039 115.616 115.700 -0.205 0.000 2.646 123 S HA 0.521 4.995 4.470 0.007 0.000 0.276 123 S C 0.573 175.307 174.600 0.223 0.000 1.222 123 S CA -0.042 58.183 58.200 0.042 0.000 1.014 123 S CB 1.102 64.315 63.200 0.021 0.000 0.991 123 S HN 1.002 nan 8.310 nan 0.000 0.533 124 T N 0.258 114.989 114.554 0.295 0.000 2.814 124 T HA 0.444 4.798 4.350 0.007 0.000 0.297 124 T C -0.514 174.340 174.700 0.255 0.000 0.956 124 T CA -0.515 61.799 62.100 0.355 0.000 1.123 124 T CB 0.125 69.142 68.868 0.249 0.000 0.902 124 T HN 0.549 nan 8.240 nan 0.000 0.528 125 K N 2.177 122.755 120.400 0.296 0.000 2.482 125 K HA 0.580 4.904 4.320 0.007 0.000 0.251 125 K C 0.312 177.040 176.600 0.214 0.000 0.936 125 K CA -0.827 55.583 56.287 0.204 0.000 0.791 125 K CB 1.758 34.346 32.500 0.147 0.000 1.213 125 K HN 0.886 nan 8.250 nan 0.000 0.428 126 G N 3.343 112.243 108.800 0.167 0.000 2.569 126 G HA2 0.358 4.322 3.960 0.007 0.000 0.249 126 G HA3 0.358 4.322 3.960 0.007 0.000 0.249 126 G C -2.488 172.439 174.900 0.045 0.000 1.216 126 G CA -0.948 44.225 45.100 0.122 0.000 0.845 126 G HN 0.419 nan 8.290 nan 0.000 0.568 127 P HA 0.342 nan 4.420 nan 0.000 0.285 127 P C -0.467 176.769 177.300 -0.107 0.000 1.269 127 P CA -0.598 62.477 63.100 -0.042 0.000 0.844 127 P CB 1.685 33.286 31.700 -0.164 0.000 1.094 128 S N -0.062 115.530 115.700 -0.181 0.000 2.616 128 S HA 0.496 4.970 4.470 0.007 0.000 0.277 128 S C -0.065 174.200 174.600 -0.558 0.000 1.234 128 S CA -0.669 57.319 58.200 -0.353 0.000 1.028 128 S CB 0.729 63.652 63.200 -0.461 0.000 0.988 128 S HN 0.256 nan 8.310 nan 0.000 0.522 129 V N 2.861 122.474 119.914 -0.502 0.000 2.376 129 V HA 0.455 4.580 4.120 0.007 0.000 0.287 129 V C -1.357 174.590 176.094 -0.246 0.000 1.015 129 V CA -0.621 61.453 62.300 -0.378 0.000 0.834 129 V CB 0.119 31.832 31.823 -0.184 0.000 1.001 129 V HN 0.703 nan 8.190 nan 0.000 0.428 130 F N 6.047 126.014 119.950 0.029 0.000 2.443 130 F HA 0.674 5.205 4.527 0.007 0.000 0.335 130 F C -2.043 173.788 175.800 0.051 0.000 1.104 130 F CA -3.440 54.582 58.000 0.037 0.000 1.013 130 F CB 1.309 40.332 39.000 0.039 0.000 1.136 130 F HN 0.260 nan 8.300 nan 0.000 0.470 131 P HA 0.270 nan 4.420 nan 0.000 0.279 131 P C -0.901 176.503 177.300 0.174 0.000 1.239 131 P CA -0.213 62.998 63.100 0.185 0.000 0.789 131 P CB 1.240 33.030 31.700 0.150 0.000 0.933 132 L N 2.272 123.597 121.223 0.170 0.000 2.297 132 L HA 0.488 4.832 4.340 0.007 0.000 0.277 132 L C 0.714 177.650 176.870 0.111 0.000 1.040 132 L CA -0.747 54.173 54.840 0.135 0.000 0.867 132 L CB 0.852 42.998 42.059 0.144 0.000 1.244 132 L HN 0.358 nan 8.230 nan 0.000 0.433 133 A N 5.441 128.313 122.820 0.088 0.000 2.363 133 A HA 0.680 5.004 4.320 0.007 0.000 0.270 133 A C -2.123 175.492 177.584 0.051 0.000 1.121 133 A CA -1.027 51.054 52.037 0.074 0.000 0.800 133 A CB -0.168 18.871 19.000 0.066 0.000 1.052 133 A HN 0.423 nan 8.150 nan 0.000 0.493 134 P HA 0.504 nan 4.420 nan 0.000 0.277 134 P C -0.412 176.904 177.300 0.026 0.000 1.240 134 P CA -0.163 62.950 63.100 0.022 0.000 0.798 134 P CB 1.472 33.177 31.700 0.008 0.000 0.979 135 S N -0.580 115.131 115.700 0.018 0.000 2.744 135 S HA 0.573 5.047 4.470 0.007 0.000 0.284 135 S C -1.092 173.516 174.600 0.013 0.000 0.979 135 S CA 0.235 58.446 58.200 0.018 0.000 0.870 135 S CB -0.223 62.989 63.200 0.021 0.000 1.094 135 S HN 0.931 nan 8.310 nan 0.000 0.458 143 T N -0.581 113.968 114.554 -0.008 0.000 2.824 143 T HA 0.770 5.124 4.350 0.007 0.000 0.282 143 T C 0.060 174.746 174.700 -0.023 0.000 0.993 143 T CA 0.801 62.889 62.100 -0.018 0.000 0.967 143 T CB 1.068 69.922 68.868 -0.023 0.000 0.960 143 T HN 1.626 nan 8.240 nan 0.000 0.441 144 A N 3.000 125.798 122.820 -0.038 0.000 2.261 144 A HA 1.004 5.329 4.320 0.007 0.000 0.323 144 A C -0.068 177.470 177.584 -0.077 0.000 1.107 144 A CA -0.591 51.419 52.037 -0.045 0.000 0.883 144 A CB 0.976 19.952 19.000 -0.040 0.000 1.251 144 A HN 1.511 nan 8.150 nan 0.000 0.502 145 A N -0.210 122.567 122.820 -0.071 0.000 2.449 145 A HA 0.726 5.050 4.320 0.007 0.000 0.302 145 A C -0.905 176.627 177.584 -0.087 0.000 1.048 145 A CA -0.391 51.591 52.037 -0.091 0.000 0.708 145 A CB 0.896 19.873 19.000 -0.040 0.000 1.274 145 A HN 1.986 nan 8.150 nan 0.000 0.410 146 L N -0.584 120.555 121.223 -0.140 0.000 2.403 146 L HA 1.107 5.451 4.340 0.007 0.000 0.253 146 L C 0.075 176.925 176.870 -0.034 0.000 1.045 146 L CA -0.051 54.745 54.840 -0.073 0.000 0.845 146 L CB 1.406 43.404 42.059 -0.101 0.000 1.447 146 L HN 1.458 nan 8.230 nan 0.000 0.411 147 G N -1.492 107.401 108.800 0.156 0.000 2.490 147 G HA2 0.550 4.514 3.960 0.007 0.000 0.308 147 G HA3 0.550 4.514 3.960 0.007 0.000 0.308 147 G C -2.036 173.113 174.900 0.415 0.000 1.286 147 G CA -0.364 44.956 45.100 0.366 0.000 0.825 147 G HN 0.797 nan 8.290 nan 0.000 0.479 148 c N -0.084 118.738 118.600 0.370 0.000 2.397 148 c HA 0.614 5.188 4.570 0.007 0.000 0.325 148 c C -0.223 173.956 174.090 0.148 0.000 1.201 148 c CA -0.554 55.885 56.329 0.184 0.000 1.377 148 c CB 0.335 42.854 42.510 0.015 0.000 2.038 148 c HN 0.737 nan 8.230 nan 0.000 0.457 149 L N 5.229 126.534 121.223 0.137 0.000 2.325 149 L HA 0.514 4.858 4.340 0.007 0.000 0.284 149 L C -0.337 176.516 176.870 -0.029 0.000 1.089 149 L CA 0.517 55.426 54.840 0.116 0.000 0.836 149 L CB 0.610 42.804 42.059 0.225 0.000 1.184 149 L HN 0.544 nan 8.230 nan 0.000 0.444 150 V N 6.020 125.931 119.914 -0.004 0.000 2.311 150 V HA 0.433 4.557 4.120 0.007 0.000 0.275 150 V C 0.132 176.263 176.094 0.062 0.000 1.022 150 V CA -0.645 61.617 62.300 -0.063 0.000 0.830 150 V CB 0.769 32.548 31.823 -0.072 0.000 1.012 150 V HN 0.710 nan 8.190 nan 0.000 0.452 151 K N 2.772 123.149 120.400 -0.038 0.000 2.316 151 K HA 0.501 4.825 4.320 0.007 0.000 0.251 151 K C -0.971 175.688 176.600 0.099 0.000 0.934 151 K CA -0.586 55.731 56.287 0.051 0.000 0.802 151 K CB 1.250 33.759 32.500 0.014 0.000 1.171 151 K HN 0.609 nan 8.250 nan 0.000 0.426 152 D N 1.916 122.362 120.400 0.078 0.000 2.872 152 D HA -0.195 4.449 4.640 0.007 0.000 0.248 152 D C -1.553 174.800 176.300 0.087 0.000 1.104 152 D CA 1.253 55.271 54.000 0.030 0.000 0.784 152 D CB -1.264 39.563 40.800 0.046 0.000 1.036 152 D HN 0.489 nan 8.370 nan 0.000 0.426 153 Y N -1.512 118.798 120.300 0.016 0.000 2.581 153 Y HA 0.810 5.364 4.550 0.007 0.000 0.345 153 Y C -1.287 174.726 175.900 0.188 0.000 1.036 153 Y CA -1.784 56.297 58.100 -0.032 0.000 1.042 153 Y CB 1.553 39.814 38.460 -0.332 0.000 1.289 153 Y HN -0.027 nan 8.280 nan 0.000 0.471 154 F N 3.964 124.001 119.950 0.145 0.000 2.615 154 F HA 0.744 5.275 4.527 0.007 0.000 0.312 154 F C -3.027 172.982 175.800 0.349 0.000 1.119 154 F CA -2.121 56.019 58.000 0.233 0.000 0.979 154 F CB 2.555 41.633 39.000 0.131 0.000 1.266 154 F HN 0.444 nan 8.300 nan 0.000 0.444 155 P HA 0.273 nan 4.420 nan 0.000 0.310 155 P C -1.032 176.240 177.300 -0.047 0.000 1.309 155 P CA -0.347 62.300 63.100 -0.755 0.000 0.769 155 P CB 1.081 32.168 31.700 -1.022 0.000 1.327 156 E N 0.057 120.094 120.200 -0.271 0.000 2.422 156 E HA 0.153 4.507 4.350 0.007 0.000 0.260 156 E C -1.788 174.787 176.600 -0.041 0.000 1.108 156 E CA -0.783 55.541 56.400 -0.126 0.000 0.943 156 E CB -0.435 29.051 29.700 -0.356 0.000 0.961 156 E HN 0.431 nan 8.360 nan 0.000 0.443 157 P HA 0.230 nan 4.420 nan 0.000 0.288 157 P C -1.089 176.242 177.300 0.051 0.000 1.300 157 P CA -0.685 62.432 63.100 0.028 0.000 0.910 157 P CB 1.117 32.803 31.700 -0.023 0.000 1.256 158 V N -2.541 117.326 119.914 -0.078 0.000 2.713 158 V HA 0.894 5.018 4.120 0.007 0.000 0.307 158 V C -0.159 175.877 176.094 -0.096 0.000 1.052 158 V CA -0.545 61.652 62.300 -0.172 0.000 0.967 158 V CB 1.045 32.605 31.823 -0.438 0.000 1.019 158 V HN 0.786 nan 8.190 nan 0.000 0.459 159 T N 0.761 115.260 114.554 -0.091 0.000 2.841 159 T HA 0.686 5.040 4.350 0.007 0.000 0.285 159 T C -0.750 173.896 174.700 -0.090 0.000 0.991 159 T CA -0.562 61.497 62.100 -0.068 0.000 0.966 159 T CB 1.280 70.118 68.868 -0.051 0.000 0.962 159 T HN 1.373 nan 8.240 nan 0.000 0.438 160 V N 3.185 123.052 119.914 -0.079 0.000 2.628 160 V HA 0.892 5.016 4.120 0.007 0.000 0.306 160 V C -0.317 175.718 176.094 -0.098 0.000 1.045 160 V CA -0.108 62.115 62.300 -0.130 0.000 0.905 160 V CB 1.844 33.580 31.823 -0.144 0.000 0.997 160 V HN 1.399 nan 8.190 nan 0.000 0.436 161 S N 4.822 120.419 115.700 -0.170 0.000 2.671 161 S HA 0.786 5.260 4.470 0.007 0.000 0.299 161 S C -1.529 172.936 174.600 -0.225 0.000 1.116 161 S CA -0.794 57.361 58.200 -0.075 0.000 0.912 161 S CB 1.713 64.896 63.200 -0.029 0.000 1.130 161 S HN 0.761 nan 8.310 nan 0.000 0.501 162 W N 0.779 122.081 121.300 0.004 0.000 2.632 162 W HA 0.534 5.197 4.660 0.006 0.000 0.328 162 W C -0.218 176.323 176.519 0.035 0.000 1.044 162 W CA -0.286 57.075 57.345 0.025 0.000 1.225 162 W CB 0.855 30.329 29.460 0.025 0.000 1.396 162 W HN 0.807 nan 8.180 nan 0.000 0.499 163 N N 2.111 120.965 118.700 0.257 0.000 2.699 163 N HA -0.242 4.502 4.740 0.007 0.000 0.256 163 N C 0.074 175.637 175.510 0.088 0.000 0.993 163 N CA 1.731 54.876 53.050 0.159 0.000 0.759 163 N CB -1.559 37.040 38.487 0.186 0.000 0.906 163 N HN 0.561 nan 8.380 nan 0.000 0.541 164 S N -2.734 112.991 115.700 0.042 0.000 3.641 164 S HA -0.135 4.339 4.470 0.007 0.000 0.346 164 S C 1.249 175.868 174.600 0.032 0.000 1.074 164 S CA 1.730 59.941 58.200 0.018 0.000 1.026 164 S CB -1.670 61.538 63.200 0.012 0.000 0.908 164 S HN 1.670 nan 8.310 nan 0.000 0.479 165 G N -0.459 108.375 108.800 0.056 0.000 2.143 165 G HA2 -0.049 3.915 3.960 0.007 0.000 0.248 165 G HA3 -0.049 3.915 3.960 0.007 0.000 0.248 165 G C 0.385 175.325 174.900 0.067 0.000 0.991 165 G CA 0.541 45.678 45.100 0.061 0.000 0.689 165 G HN 1.923 nan 8.290 nan 0.000 0.522 166 A N -1.184 121.685 122.820 0.083 0.000 2.535 166 A HA 0.725 5.049 4.320 0.007 0.000 0.273 166 A C 1.590 179.224 177.584 0.084 0.000 1.267 166 A CA 1.157 53.234 52.037 0.068 0.000 0.940 166 A CB 0.124 19.156 19.000 0.053 0.000 1.101 166 A HN 0.999 nan 8.150 nan 0.000 0.521 167 L N -2.604 118.687 121.223 0.114 0.000 2.590 167 L HA 0.264 4.608 4.340 0.007 0.000 0.181 167 L C 1.573 178.463 176.870 0.033 0.000 1.134 167 L CA 2.606 57.503 54.840 0.095 0.000 0.850 167 L CB -0.264 41.888 42.059 0.155 0.000 1.172 167 L HN 0.374 nan 8.230 nan 0.000 0.498 168 T N -1.369 113.211 114.554 0.043 0.000 11.175 168 T HA -0.261 4.093 4.350 0.007 0.000 0.406 168 T C 0.653 175.315 174.700 -0.063 0.000 1.540 168 T CA 1.500 63.604 62.100 0.006 0.000 2.506 168 T CB -1.293 67.583 68.868 0.013 0.000 2.817 168 T HN 0.463 nan 8.240 nan 0.000 0.982 169 S N -0.575 115.074 115.700 -0.084 0.000 2.525 169 S HA 0.502 4.976 4.470 0.007 0.000 0.290 169 S C 1.130 175.623 174.600 -0.178 0.000 1.152 169 S CA 0.653 58.786 58.200 -0.113 0.000 1.072 169 S CB 1.241 64.397 63.200 -0.073 0.000 1.027 169 S HN 1.541 nan 8.310 nan 0.000 0.500 170 G N 2.182 110.853 108.800 -0.215 0.000 2.187 170 G HA2 -0.215 3.749 3.960 0.007 0.000 0.261 170 G HA3 -0.215 3.749 3.960 0.007 0.000 0.261 170 G C 0.100 174.763 174.900 -0.394 0.000 1.000 170 G CA 0.450 45.388 45.100 -0.270 0.000 0.718 170 G HN 0.798 nan 8.290 nan 0.000 0.519 171 V N 1.861 121.524 119.914 -0.420 0.000 2.498 171 V HA 0.475 4.599 4.120 0.007 0.000 0.279 171 V C 0.258 176.047 176.094 -0.508 0.000 1.048 171 V CA -0.527 61.532 62.300 -0.402 0.000 0.967 171 V CB 1.371 33.050 31.823 -0.241 0.000 0.988 171 V HN 0.361 nan 8.190 nan 0.000 0.473 172 H N 2.186 121.162 119.070 -0.157 0.000 2.658 172 H HA 0.399 4.959 4.556 0.007 0.000 0.337 172 H C -0.506 174.691 175.328 -0.218 0.000 1.009 172 H CA -0.415 55.490 56.048 -0.237 0.000 1.231 172 H CB 2.041 31.581 29.762 -0.371 0.000 1.508 172 H HN 0.546 nan 8.280 nan 0.000 0.517 173 T N 5.089 119.605 114.554 -0.063 0.000 2.756 173 T HA 0.285 4.639 4.350 0.007 0.000 0.290 173 T C 0.309 174.970 174.700 -0.064 0.000 0.985 173 T CA -0.503 61.601 62.100 0.007 0.000 0.955 173 T CB 0.059 68.974 68.868 0.078 0.000 0.930 173 T HN 0.186 nan 8.240 nan 0.000 0.451 174 F N 4.719 124.734 119.950 0.109 0.000 2.418 174 F HA 0.330 4.861 4.527 0.007 0.000 0.341 174 F C -1.310 174.536 175.800 0.076 0.000 1.120 174 F CA -2.064 55.985 58.000 0.081 0.000 1.232 174 F CB 0.246 39.290 39.000 0.073 0.000 1.175 174 F HN 0.344 nan 8.300 nan 0.000 0.569 175 P HA 0.103 nan 4.420 nan 0.000 0.267 175 P C -0.819 176.596 177.300 0.192 0.000 1.200 175 P CA -0.316 62.889 63.100 0.175 0.000 0.772 175 P CB 0.455 32.238 31.700 0.139 0.000 0.855 176 A N 2.381 125.298 122.820 0.161 0.000 2.332 176 A HA 0.477 4.801 4.320 0.007 0.000 0.258 176 A C 0.231 177.929 177.584 0.190 0.000 1.087 176 A CA -0.349 51.802 52.037 0.189 0.000 0.802 176 A CB 0.173 19.287 19.000 0.191 0.000 1.042 176 A HN 0.497 nan 8.150 nan 0.000 0.489 177 V N 0.407 120.435 119.914 0.190 0.000 2.628 177 V HA 0.716 4.840 4.120 0.007 0.000 0.306 177 V C -0.435 175.737 176.094 0.130 0.000 1.045 177 V CA -1.034 61.354 62.300 0.146 0.000 0.905 177 V CB 1.327 33.190 31.823 0.067 0.000 0.997 177 V HN 0.896 nan 8.190 nan 0.000 0.436 178 L N 4.024 125.280 121.223 0.055 0.000 2.331 178 L HA 0.502 4.846 4.340 0.007 0.000 0.278 178 L C 0.239 177.022 176.870 -0.145 0.000 1.106 178 L CA 0.697 55.423 54.840 -0.191 0.000 0.824 178 L CB 0.820 42.780 42.059 -0.164 0.000 1.142 178 L HN 0.935 nan 8.230 nan 0.000 0.443 179 Q N 1.977 121.656 119.800 -0.201 0.000 2.204 179 Q HA 0.332 4.676 4.340 0.007 0.000 0.254 179 Q C 1.203 177.126 176.000 -0.129 0.000 0.981 179 Q CA -0.413 55.314 55.803 -0.127 0.000 0.897 179 Q CB 1.712 30.383 28.738 -0.112 0.000 1.273 179 Q HN 0.801 nan 8.270 nan 0.000 0.464 180 S N 0.209 115.857 115.700 -0.087 0.000 2.413 180 S HA -0.223 4.251 4.470 0.007 0.000 0.237 180 S C 1.663 176.205 174.600 -0.096 0.000 1.044 180 S CA 1.853 60.006 58.200 -0.078 0.000 1.024 180 S CB -0.288 62.879 63.200 -0.055 0.000 0.829 180 S HN 0.769 nan 8.310 nan 0.000 0.475 181 S N 0.125 115.760 115.700 -0.108 0.000 2.603 181 S HA 0.375 4.849 4.470 0.007 0.000 0.220 181 S C 1.548 176.050 174.600 -0.163 0.000 0.967 181 S CA 0.662 58.794 58.200 -0.113 0.000 0.920 181 S CB -0.057 63.088 63.200 -0.092 0.000 0.773 181 S HN 0.856 nan 8.310 nan 0.000 0.529 182 G N 0.534 109.209 108.800 -0.208 0.000 2.175 182 G HA2 -0.211 3.753 3.960 0.007 0.000 0.244 182 G HA3 -0.211 3.753 3.960 0.007 0.000 0.244 182 G C -0.093 174.585 174.900 -0.370 0.000 0.982 182 G CA 0.267 45.194 45.100 -0.289 0.000 0.641 182 G HN 0.538 nan 8.290 nan 0.000 0.527 183 L N -0.358 120.680 121.223 -0.310 0.000 2.352 183 L HA 0.726 5.070 4.340 0.007 0.000 0.269 183 L C 0.436 177.039 176.870 -0.444 0.000 1.034 183 L CA -1.561 53.108 54.840 -0.286 0.000 0.806 183 L CB 0.893 42.863 42.059 -0.148 0.000 1.244 183 L HN 0.065 nan 8.230 nan 0.000 0.447 184 Y N -0.046 120.036 120.300 -0.364 0.000 2.335 184 Y HA 0.462 5.017 4.550 0.007 0.000 0.323 184 Y C 0.474 176.089 175.900 -0.475 0.000 1.224 184 Y CA -0.037 57.772 58.100 -0.485 0.000 1.241 184 Y CB 1.912 39.942 38.460 -0.716 0.000 1.235 184 Y HN 0.478 nan 8.280 nan 0.000 0.492 185 S N 3.357 119.053 115.700 -0.006 0.000 2.541 185 S HA 0.789 5.263 4.470 0.007 0.000 0.280 185 S C -1.710 173.004 174.600 0.190 0.000 1.112 185 S CA -0.644 57.620 58.200 0.106 0.000 0.925 185 S CB 0.916 64.151 63.200 0.059 0.000 1.067 185 S HN 0.705 nan 8.310 nan 0.000 0.479 186 L N 3.045 124.407 121.223 0.232 0.000 2.540 186 L HA 0.883 5.227 4.340 0.007 0.000 0.256 186 L C -1.421 175.559 176.870 0.183 0.000 1.001 186 L CA -0.340 54.629 54.840 0.215 0.000 0.843 186 L CB 2.030 44.244 42.059 0.259 0.000 1.436 186 L HN 0.819 nan 8.230 nan 0.000 0.410 187 S N 1.156 116.989 115.700 0.222 0.000 2.541 187 S HA 0.671 5.145 4.470 0.007 0.000 0.280 187 S C -1.030 173.798 174.600 0.379 0.000 1.112 187 S CA -0.579 57.770 58.200 0.248 0.000 0.925 187 S CB 1.818 65.132 63.200 0.191 0.000 1.067 187 S HN 0.714 nan 8.310 nan 0.000 0.479 188 S N 1.604 117.503 115.700 0.333 0.000 2.475 188 S HA 0.791 5.265 4.470 0.007 0.000 0.298 188 S C -0.718 174.154 174.600 0.453 0.000 1.119 188 S CA -0.453 57.982 58.200 0.392 0.000 1.085 188 S CB 0.668 64.111 63.200 0.404 0.000 1.028 188 S HN 0.777 nan 8.310 nan 0.000 0.489 189 V N 3.894 123.989 119.914 0.301 0.000 3.074 189 V HA 0.824 4.949 4.120 0.007 0.000 0.314 189 V C -0.593 175.377 176.094 -0.207 0.000 1.117 189 V CA -0.684 61.684 62.300 0.113 0.000 1.014 189 V CB 2.031 33.973 31.823 0.199 0.000 1.057 189 V HN 0.669 nan 8.190 nan 0.000 0.438 190 V N 1.573 121.263 119.914 -0.374 0.000 2.932 190 V HA 0.707 4.831 4.120 0.007 0.000 0.307 190 V C -0.533 175.358 176.094 -0.339 0.000 1.147 190 V CA -0.145 61.856 62.300 -0.498 0.000 0.951 190 V CB 2.917 34.184 31.823 -0.926 0.000 1.031 190 V HN 1.099 nan 8.190 nan 0.000 0.426 191 T N 3.309 117.709 114.554 -0.257 0.000 2.794 191 T HA 0.827 5.181 4.350 0.007 0.000 0.280 191 T C -0.500 174.084 174.700 -0.193 0.000 0.987 191 T CA -0.422 61.572 62.100 -0.178 0.000 0.993 191 T CB 1.319 70.132 68.868 -0.092 0.000 0.939 191 T HN 1.420 nan 8.240 nan 0.000 0.449 192 V N -0.763 119.047 119.914 -0.173 0.000 3.114 192 V HA 0.795 4.919 4.120 0.007 0.000 0.308 192 V C -3.247 172.812 176.094 -0.058 0.000 1.168 192 V CA -3.343 58.879 62.300 -0.130 0.000 1.015 192 V CB 1.601 33.301 31.823 -0.205 0.000 1.050 192 V HN 0.598 nan 8.190 nan 0.000 0.433 193 P HA 0.290 nan 4.420 nan 0.000 0.268 193 P C 0.650 177.963 177.300 0.022 0.000 1.205 193 P CA 0.332 63.436 63.100 0.007 0.000 0.771 193 P CB 0.951 32.663 31.700 0.020 0.000 0.858 194 S N 2.020 117.730 115.700 0.016 0.000 2.335 194 S HA -0.170 4.304 4.470 0.007 0.000 0.216 194 S C 2.012 176.634 174.600 0.036 0.000 1.032 194 S CA 1.864 60.078 58.200 0.024 0.000 1.000 194 S CB -1.159 62.050 63.200 0.015 0.000 0.928 194 S HN 0.714 nan 8.310 nan 0.000 0.434 195 S N 2.420 118.137 115.700 0.027 0.000 2.457 195 S HA -0.263 4.211 4.470 0.007 0.000 0.269 195 S C 1.379 175.999 174.600 0.033 0.000 1.139 195 S CA 1.812 60.028 58.200 0.026 0.000 1.176 195 S CB -1.140 62.072 63.200 0.020 0.000 1.088 195 S HN 0.636 nan 8.310 nan 0.000 0.443 196 S N 0.564 116.291 115.700 0.046 0.000 2.577 196 S HA 0.537 5.011 4.470 0.007 0.000 0.239 196 S C 0.656 175.305 174.600 0.081 0.000 1.236 196 S CA -0.609 57.621 58.200 0.050 0.000 1.233 196 S CB 0.545 63.773 63.200 0.047 0.000 0.908 196 S HN 0.233 nan 8.310 nan 0.000 0.493 197 L N 1.754 123.027 121.223 0.084 0.000 2.209 197 L HA 0.395 4.739 4.340 0.007 0.000 0.207 197 L C 2.067 178.989 176.870 0.087 0.000 1.094 197 L CA 1.514 56.429 54.840 0.124 0.000 0.790 197 L CB -0.927 41.190 42.059 0.097 0.000 0.932 197 L HN 0.600 nan 8.230 nan 0.000 0.447 198 G N -2.596 106.231 108.800 0.046 0.000 2.887 198 G HA2 -0.045 3.919 3.960 0.007 0.000 0.211 198 G HA3 -0.045 3.919 3.960 0.007 0.000 0.211 198 G C 1.099 175.999 174.900 -0.001 0.000 1.152 198 G CA 0.769 45.883 45.100 0.024 0.000 0.769 198 G HN 0.413 nan 8.290 nan 0.000 0.541 199 T N -2.696 111.854 114.554 -0.006 0.000 3.176 199 T HA 0.427 4.781 4.350 0.007 0.000 0.263 199 T C 0.228 174.890 174.700 -0.062 0.000 1.021 199 T CA -0.313 61.772 62.100 -0.025 0.000 0.905 199 T CB 0.564 69.425 68.868 -0.011 0.000 1.057 199 T HN 0.164 nan 8.240 nan 0.000 0.558 200 Q N 1.155 120.888 119.800 -0.113 0.000 2.309 200 Q HA 0.514 4.858 4.340 0.007 0.000 0.273 200 Q C -1.230 174.469 176.000 -0.501 0.000 1.040 200 Q CA -0.355 55.284 55.803 -0.272 0.000 0.834 200 Q CB 2.242 30.823 28.738 -0.261 0.000 1.345 200 Q HN 0.202 nan 8.270 nan 0.000 0.414 201 T N 3.034 117.283 114.554 -0.508 0.000 2.859 201 T HA 0.730 5.084 4.350 0.007 0.000 0.281 201 T C -1.446 172.958 174.700 -0.494 0.000 1.005 201 T CA -0.070 61.793 62.100 -0.396 0.000 1.025 201 T CB 0.331 69.111 68.868 -0.147 0.000 0.977 201 T HN 0.437 nan 8.240 nan 0.000 0.458 202 Y N 3.871 124.234 120.300 0.106 0.000 2.361 202 Y HA 0.677 5.231 4.550 0.007 0.000 0.337 202 Y C -0.011 176.011 175.900 0.204 0.000 0.965 202 Y CA -1.187 57.024 58.100 0.185 0.000 1.091 202 Y CB 1.480 40.065 38.460 0.208 0.000 1.182 202 Y HN 0.517 nan 8.280 nan 0.000 0.450 203 I N 3.550 124.335 120.570 0.359 0.000 2.569 203 I HA 0.450 4.624 4.170 0.007 0.000 0.290 203 I C -0.786 175.281 176.117 -0.082 0.000 1.088 203 I CA -0.870 60.506 61.300 0.128 0.000 1.047 203 I CB 1.656 39.689 38.000 0.054 0.000 1.237 203 I HN 0.709 nan 8.210 nan 0.000 0.421 204 c N 2.649 120.994 118.600 -0.425 0.000 2.341 204 c HA 0.656 5.230 4.570 0.007 0.000 0.338 204 c C -0.334 173.469 174.090 -0.479 0.000 1.257 204 c CA -0.746 55.040 56.329 -0.904 0.000 1.883 204 c CB 0.088 41.745 42.510 -1.422 0.000 2.334 204 c HN 0.835 nan 8.230 nan 0.000 0.524 205 N N 2.109 120.549 118.700 -0.433 0.000 2.558 205 N HA 0.530 5.274 4.740 0.007 0.000 0.242 205 N C -0.953 174.422 175.510 -0.226 0.000 0.979 205 N CA -0.415 52.487 53.050 -0.247 0.000 0.931 205 N CB 1.654 40.044 38.487 -0.163 0.000 1.122 205 N HN 0.641 nan 8.380 nan 0.000 0.508 206 V N 2.158 121.955 119.914 -0.196 0.000 2.427 206 V HA 0.423 4.547 4.120 0.007 0.000 0.286 206 V C -0.195 175.821 176.094 -0.130 0.000 1.034 206 V CA -0.634 61.559 62.300 -0.177 0.000 0.893 206 V CB 1.303 33.010 31.823 -0.194 0.000 0.982 206 V HN 0.663 nan 8.190 nan 0.000 0.452 207 N N 2.341 120.971 118.700 -0.116 0.000 2.295 207 N HA 0.387 5.131 4.740 0.007 0.000 0.293 207 N C -1.370 174.116 175.510 -0.040 0.000 1.040 207 N CA -0.469 52.536 53.050 -0.076 0.000 0.840 207 N CB 1.780 40.224 38.487 -0.072 0.000 1.468 207 N HN 0.884 nan 8.380 nan 0.000 0.478 208 H N 1.904 120.890 119.070 -0.141 0.000 3.177 208 H HA 0.242 4.802 4.556 0.007 0.000 0.314 208 H C 0.248 175.525 175.328 -0.085 0.000 1.059 208 H CA -0.120 55.843 56.048 -0.142 0.000 1.515 208 H CB 0.718 30.373 29.762 -0.179 0.000 1.672 208 H HN 0.668 nan 8.280 nan 0.000 0.514 209 K N 4.258 124.465 120.400 -0.321 0.000 2.167 209 K HA 0.084 4.408 4.320 0.007 0.000 0.203 209 K C -1.199 175.218 176.600 -0.306 0.000 1.052 209 K CA 0.909 57.045 56.287 -0.252 0.000 0.956 209 K CB -1.220 31.185 32.500 -0.158 0.000 0.735 209 K HN 0.459 nan 8.250 nan 0.000 0.451 210 P HA -0.079 nan 4.420 nan 0.000 0.215 210 P C 0.961 178.123 177.300 -0.231 0.000 1.153 210 P CA 1.064 63.968 63.100 -0.326 0.000 0.853 210 P CB -0.029 31.464 31.700 -0.345 0.000 0.788 211 S N -0.890 114.614 115.700 -0.327 0.000 2.614 211 S HA 0.124 4.599 4.470 0.007 0.000 0.265 211 S C 0.922 175.490 174.600 -0.053 0.000 1.303 211 S CA -0.439 57.752 58.200 -0.015 0.000 1.000 211 S CB -0.129 63.265 63.200 0.323 0.000 0.935 211 S HN -0.095 nan 8.310 nan 0.000 0.551 212 N N 1.200 119.900 118.700 -0.000 0.000 2.295 212 N HA 0.176 4.920 4.740 0.007 0.000 0.221 212 N C -0.751 174.756 175.510 -0.004 0.000 1.129 212 N CA -0.027 53.014 53.050 -0.016 0.000 0.836 212 N CB 0.168 38.649 38.487 -0.010 0.000 1.040 212 N HN 0.668 nan 8.380 nan 0.000 0.494 213 T N -2.148 112.416 114.554 0.016 0.000 2.794 213 T HA 0.438 4.792 4.350 0.007 0.000 0.280 213 T C -0.158 174.538 174.700 -0.007 0.000 0.987 213 T CA -0.820 61.288 62.100 0.014 0.000 0.993 213 T CB 2.403 71.290 68.868 0.032 0.000 0.939 213 T HN -0.067 nan 8.240 nan 0.000 0.449 214 K N 2.767 123.152 120.400 -0.025 0.000 2.545 214 K HA 0.600 4.924 4.320 0.007 0.000 0.252 214 K C -1.787 174.783 176.600 -0.050 0.000 0.948 214 K CA -0.720 55.541 56.287 -0.044 0.000 0.827 214 K CB 1.651 34.125 32.500 -0.042 0.000 1.128 214 K HN 0.560 nan 8.250 nan 0.000 0.429 215 V N 3.149 123.020 119.914 -0.071 0.000 2.735 215 V HA 0.410 4.534 4.120 0.007 0.000 0.310 215 V C -0.952 175.086 176.094 -0.093 0.000 1.061 215 V CA -0.885 61.372 62.300 -0.072 0.000 0.913 215 V CB 2.111 33.889 31.823 -0.075 0.000 1.005 215 V HN 0.791 nan 8.190 nan 0.000 0.428 216 D N 3.244 123.600 120.400 -0.074 0.000 2.502 216 D HA 0.632 5.276 4.640 0.007 0.000 0.249 216 D C -0.183 176.081 176.300 -0.060 0.000 1.092 216 D CA -0.267 53.684 54.000 -0.082 0.000 0.839 216 D CB 2.112 42.877 40.800 -0.059 0.000 1.264 216 D HN 0.671 nan 8.370 nan 0.000 0.511 217 K N 0.135 120.490 120.400 -0.075 0.000 2.502 217 K HA 0.635 4.959 4.320 0.007 0.000 0.254 217 K C -0.053 176.552 176.600 0.007 0.000 0.947 217 K CA -0.956 55.315 56.287 -0.027 0.000 0.834 217 K CB 0.823 33.309 32.500 -0.024 0.000 1.112 217 K HN 0.555 nan 8.250 nan 0.000 0.427 218 K N 0.859 121.286 120.400 0.044 0.000 2.368 218 K HA 0.593 4.917 4.320 0.007 0.000 0.282 218 K C -0.131 176.543 176.600 0.123 0.000 1.035 218 K CA -0.180 56.160 56.287 0.088 0.000 0.973 218 K CB 0.911 33.452 32.500 0.069 0.000 0.957 218 K HN 0.750 nan 8.250 nan 0.000 0.474 219 V N 3.886 123.916 119.914 0.193 0.000 2.384 219 V HA 0.401 4.525 4.120 0.007 0.000 0.287 219 V C -0.195 176.021 176.094 0.203 0.000 1.020 219 V CA -0.774 61.648 62.300 0.202 0.000 0.850 219 V CB 1.089 33.069 31.823 0.262 0.000 0.987 219 V HN 0.971 nan 8.190 nan 0.000 0.436 220 E N 5.231 125.518 120.200 0.146 0.000 2.312 220 E HA 0.478 4.832 4.350 0.007 0.000 0.267 220 E C -2.664 173.997 176.600 0.101 0.000 0.894 220 E CA -2.014 54.463 56.400 0.127 0.000 0.773 220 E CB 2.515 32.270 29.700 0.093 0.000 1.241 220 E HN 0.447 nan 8.360 nan 0.000 0.432 221 P HA 0.070 nan 4.420 nan 0.000 0.267 221 P C -0.429 176.903 177.300 0.053 0.000 1.205 221 P CA 0.180 63.320 63.100 0.067 0.000 0.765 221 P CB 0.410 32.148 31.700 0.064 0.000 0.828 222 K N 0.000 120.426 120.400 0.044 0.000 2.780 222 K HA 0.000 4.324 4.320 0.007 0.000 0.191 222 K CA 0.000 56.308 56.287 0.035 0.000 0.838 222 K CB 0.000 32.519 32.500 0.031 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543