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 2ddr_1_B DATA FIRST_RESID 7 DATA SEQUENCE NDTLKVMTHN VYMLSTNLYP NWGQTERADL IGAADYIKNQ DVVILNEVFD DATA SEQUENCE NSASDRLLGN LKKEYPNQTA VLGRSSGSEW DKTLGNYSSS TPEDGGVAIV DATA SEQUENCE SKWPIAEKIQ YVFAKGCXXX NLSNKGFVYT KIKKNDRFVH VIGTHLQAEX DATA SEQUENCE XXXXXXSPAS VRTNQLKEIQ DFIKNKNIPN NEYVLIGGDM NVNKINAENN DATA SEQUENCE NDSEYASMFK TLNASVPSYT GHTATWDATT NSIAKYNFPD SPAEYLDYII DATA SEQUENCE ASKDHANPSY IENKVLQPKS PQWTVTSWFQ KYTYNDYSDH YPVEATISM 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.484 175.510 -0.044 0.000 1.280 7 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 7 N CB 0.000 38.491 38.487 0.006 0.000 1.341 8 D N 1.385 121.768 120.400 -0.028 0.000 2.395 8 D HA 0.196 4.871 4.640 0.057 0.000 0.226 8 D C -0.500 175.770 176.300 -0.050 0.000 1.146 8 D CA 0.516 54.495 54.000 -0.036 0.000 0.830 8 D CB 0.484 41.277 40.800 -0.013 0.000 0.958 8 D HN 0.368 nan 8.370 nan 0.000 0.501 9 T N 0.869 115.398 114.554 -0.042 0.000 2.812 9 T HA 0.447 4.831 4.350 0.057 0.000 0.282 9 T C -0.737 173.940 174.700 -0.039 0.000 0.990 9 T CA -0.613 61.468 62.100 -0.031 0.000 0.960 9 T CB 1.982 70.855 68.868 0.008 0.000 0.948 9 T HN -0.099 nan 8.240 nan 0.000 0.438 10 L N 3.709 124.893 121.223 -0.064 0.000 2.313 10 L HA 0.627 5.001 4.340 0.057 0.000 0.283 10 L C -0.846 176.027 176.870 0.005 0.000 1.013 10 L CA -0.432 54.377 54.840 -0.050 0.000 0.816 10 L CB 0.846 42.834 42.059 -0.119 0.000 1.236 10 L HN 0.283 nan 8.230 nan 0.000 0.419 11 K N 5.100 125.533 120.400 0.055 0.000 2.367 11 K HA 0.583 4.937 4.320 0.057 0.000 0.263 11 K C -1.370 175.274 176.600 0.073 0.000 1.000 11 K CA -0.435 55.894 56.287 0.071 0.000 0.891 11 K CB 1.890 34.448 32.500 0.096 0.000 1.117 11 K HN 0.424 nan 8.250 nan 0.000 0.443 12 V N 3.968 123.913 119.914 0.053 0.000 2.604 12 V HA 0.516 4.670 4.120 0.057 0.000 0.305 12 V C -0.228 175.890 176.094 0.041 0.000 1.043 12 V CA -0.936 61.390 62.300 0.043 0.000 0.888 12 V CB 2.058 33.906 31.823 0.041 0.000 0.995 12 V HN 0.751 nan 8.190 nan 0.000 0.429 13 M N 3.305 122.918 119.600 0.021 0.000 2.535 13 M HA 0.714 5.228 4.480 0.057 0.000 0.314 13 M C -0.857 175.460 176.300 0.029 0.000 1.153 13 M CA -0.081 55.237 55.300 0.030 0.000 0.924 13 M CB 2.400 35.016 32.600 0.027 0.000 1.710 13 M HN 0.727 nan 8.290 nan 0.000 0.451 14 T N 2.412 116.997 114.554 0.052 0.000 2.893 14 T HA 0.476 4.860 4.350 0.057 0.000 0.293 14 T C -2.045 172.724 174.700 0.116 0.000 1.027 14 T CA -0.315 61.822 62.100 0.062 0.000 0.988 14 T CB 0.847 69.750 68.868 0.059 0.000 1.043 14 T HN 0.865 nan 8.240 nan 0.000 0.461 15 H N 4.027 123.082 119.070 -0.025 0.000 3.083 15 H HA 0.314 4.912 4.556 0.070 0.000 0.339 15 H C -0.933 174.333 175.328 -0.103 0.000 1.020 15 H CA -0.843 55.190 56.048 -0.024 0.000 1.360 15 H CB 1.048 30.844 29.762 0.057 0.000 1.811 15 H HN 0.516 nan 8.280 nan 0.000 0.493 16 N N 4.595 123.246 118.700 -0.081 0.000 2.402 16 N HA -0.003 4.771 4.740 0.057 0.000 0.252 16 N C 0.859 176.125 175.510 -0.407 0.000 1.118 16 N CA 0.023 52.855 53.050 -0.362 0.000 0.945 16 N CB 1.197 39.270 38.487 -0.690 0.000 1.147 16 N HN 0.508 nan 8.380 nan 0.000 0.495 17 V N 2.629 122.298 119.914 -0.410 0.000 3.633 17 V HA 0.143 4.297 4.120 0.057 0.000 0.283 17 V C 0.480 176.496 176.094 -0.130 0.000 1.305 17 V CA -0.366 61.706 62.300 -0.381 0.000 1.153 17 V CB -1.893 29.741 31.823 -0.315 0.000 0.950 17 V HN 0.657 nan 8.190 nan 0.000 0.432 18 Y N 1.047 121.189 120.300 -0.263 0.000 2.988 18 Y HA -0.275 4.309 4.550 0.057 0.000 0.193 18 Y C 0.291 176.074 175.900 -0.197 0.000 1.388 18 Y CA 0.427 58.401 58.100 -0.210 0.000 0.904 18 Y CB -1.353 36.967 38.460 -0.235 0.000 1.297 18 Y HN 0.529 nan 8.280 nan 0.000 0.432 19 M N 4.487 123.966 119.600 -0.202 0.000 2.986 19 M HA 0.278 4.793 4.480 0.057 0.000 0.241 19 M C -0.174 176.103 176.300 -0.038 0.000 1.191 19 M CA -0.290 54.903 55.300 -0.179 0.000 1.143 19 M CB 0.145 32.672 32.600 -0.122 0.000 1.242 19 M HN 0.204 nan 8.290 nan 0.000 0.543 20 L N 0.236 121.360 121.223 -0.164 0.000 2.482 20 L HA 0.118 4.492 4.340 0.057 0.000 0.273 20 L C 1.154 178.108 176.870 0.139 0.000 1.228 20 L CA 0.010 54.867 54.840 0.027 0.000 0.827 20 L CB 0.480 42.387 42.059 -0.253 0.000 1.099 20 L HN 0.454 nan 8.230 nan 0.000 0.494 21 S N -0.168 115.651 115.700 0.200 0.000 2.537 21 S HA -0.006 4.499 4.470 0.057 0.000 0.286 21 S C 1.272 175.971 174.600 0.165 0.000 1.299 21 S CA -0.193 58.100 58.200 0.155 0.000 1.067 21 S CB 0.668 63.929 63.200 0.102 0.000 0.864 21 S HN 0.761 nan 8.310 nan 0.000 0.494 22 T N 2.301 116.916 114.554 0.102 0.000 3.113 22 T HA -0.013 4.372 4.350 0.057 0.000 0.263 22 T C 1.203 175.925 174.700 0.036 0.000 1.143 22 T CA 1.122 63.270 62.100 0.081 0.000 1.090 22 T CB -0.619 68.277 68.868 0.045 0.000 0.922 22 T HN 0.746 nan 8.240 nan 0.000 0.521 23 N N 0.524 119.238 118.700 0.022 0.000 2.409 23 N HA 0.201 4.975 4.740 0.057 0.000 0.179 23 N C 1.454 176.925 175.510 -0.064 0.000 1.032 23 N CA 0.584 53.625 53.050 -0.015 0.000 0.898 23 N CB -0.062 38.419 38.487 -0.011 0.000 0.971 23 N HN 0.369 nan 8.380 nan 0.000 0.441 24 L N -1.330 119.835 121.223 -0.096 0.000 2.537 24 L HA 0.165 4.539 4.340 0.057 0.000 0.224 24 L C -0.405 176.130 176.870 -0.560 0.000 1.065 24 L CA 0.282 54.923 54.840 -0.331 0.000 0.860 24 L CB 0.415 42.230 42.059 -0.405 0.000 1.086 24 L HN 0.112 nan 8.230 nan 0.000 0.482 25 Y N -0.621 119.709 120.300 0.050 0.000 2.662 25 Y HA 0.308 4.893 4.550 0.059 0.000 0.358 25 Y C -1.921 173.988 175.900 0.015 0.000 1.041 25 Y CA -1.989 56.152 58.100 0.068 0.000 1.184 25 Y CB 0.384 38.976 38.460 0.220 0.000 1.114 25 Y HN -0.106 nan 8.280 nan 0.000 0.650 26 P HA -0.124 nan 4.420 nan 0.000 0.218 26 P C -0.241 177.037 177.300 -0.036 0.000 1.148 26 P CA 1.531 64.621 63.100 -0.017 0.000 0.822 26 P CB 0.265 31.921 31.700 -0.074 0.000 0.784 27 N N -2.056 116.577 118.700 -0.111 0.000 2.699 27 N HA 0.169 4.943 4.740 0.057 0.000 0.317 27 N C -0.411 174.998 175.510 -0.168 0.000 1.661 27 N CA -0.262 52.692 53.050 -0.161 0.000 0.979 27 N CB -0.346 37.956 38.487 -0.308 0.000 1.329 27 N HN 0.162 nan 8.380 nan 0.000 0.497 28 W N 0.009 121.298 121.300 -0.018 0.000 3.102 28 W HA 0.267 4.964 4.660 0.060 0.000 0.401 28 W C 1.114 177.605 176.519 -0.046 0.000 1.070 28 W CA -0.622 56.713 57.345 -0.017 0.000 1.921 28 W CB 0.761 30.146 29.460 -0.124 0.000 1.118 28 W HN 0.332 nan 8.180 nan 0.000 0.647 29 G N 1.430 110.345 108.800 0.191 0.000 2.258 29 G HA2 -0.439 3.556 3.960 0.057 0.000 0.274 29 G HA3 -0.439 3.556 3.960 0.057 0.000 0.274 29 G C 0.802 175.569 174.900 -0.222 0.000 1.021 29 G CA 0.848 45.912 45.100 -0.061 0.000 0.798 29 G HN 0.349 nan 8.290 nan 0.000 0.507 30 Q N -0.532 119.216 119.800 -0.088 0.000 2.077 30 Q HA -0.062 4.312 4.340 0.057 0.000 0.206 30 Q C 2.847 178.780 176.000 -0.112 0.000 0.989 30 Q CA 2.517 58.253 55.803 -0.111 0.000 0.853 30 Q CB -0.524 28.186 28.738 -0.047 0.000 0.907 30 Q HN 0.554 nan 8.270 nan 0.000 0.418 31 T N 0.393 114.901 114.554 -0.075 0.000 2.708 31 T HA -0.202 4.182 4.350 0.057 0.000 0.266 31 T C 1.674 176.326 174.700 -0.081 0.000 1.037 31 T CA 1.509 63.573 62.100 -0.060 0.000 1.146 31 T CB -0.255 68.594 68.868 -0.032 0.000 0.865 31 T HN 0.414 nan 8.240 nan 0.000 0.435 32 E N 0.796 120.931 120.200 -0.109 0.000 2.077 32 E HA -0.132 4.253 4.350 0.057 0.000 0.193 32 E C 2.391 178.883 176.600 -0.180 0.000 0.989 32 E CA 0.879 57.208 56.400 -0.118 0.000 0.800 32 E CB 0.025 29.662 29.700 -0.106 0.000 0.746 32 E HN 0.343 nan 8.360 nan 0.000 0.452 33 R N -0.198 120.117 120.500 -0.309 0.000 2.148 33 R HA -0.053 4.321 4.340 0.057 0.000 0.227 33 R C 2.297 178.546 176.300 -0.084 0.000 1.103 33 R CA 0.761 56.699 56.100 -0.270 0.000 0.983 33 R CB -0.152 29.913 30.300 -0.392 0.000 0.874 33 R HN 0.169 nan 8.270 nan 0.000 0.451 34 A N 1.360 124.128 122.820 -0.086 0.000 1.933 34 A HA -0.184 4.171 4.320 0.057 0.000 0.218 34 A C 1.433 179.005 177.584 -0.019 0.000 1.175 34 A CA 1.680 53.689 52.037 -0.046 0.000 0.628 34 A CB -0.215 18.756 19.000 -0.048 0.000 0.814 34 A HN 0.134 nan 8.150 nan 0.000 0.444 35 D N -0.067 120.323 120.400 -0.017 0.000 2.123 35 D HA -0.042 4.633 4.640 0.057 0.000 0.200 35 D C 1.999 178.326 176.300 0.044 0.000 0.976 35 D CA 0.809 54.813 54.000 0.006 0.000 0.831 35 D CB -0.287 40.515 40.800 0.003 0.000 0.974 35 D HN 0.433 nan 8.370 nan 0.000 0.469 36 L N 0.380 121.647 121.223 0.073 0.000 2.017 36 L HA -0.105 4.269 4.340 0.057 0.000 0.208 36 L C 2.480 179.522 176.870 0.286 0.000 1.073 36 L CA 0.800 55.760 54.840 0.201 0.000 0.745 36 L CB -0.322 41.858 42.059 0.202 0.000 0.894 36 L HN 0.018 nan 8.230 nan 0.000 0.432 37 I N -0.111 120.583 120.570 0.207 0.000 2.252 37 I HA -0.186 4.018 4.170 0.057 0.000 0.245 37 I C 2.645 178.717 176.117 -0.075 0.000 1.102 37 I CA 1.345 62.662 61.300 0.030 0.000 1.385 37 I CB -0.848 37.180 38.000 0.046 0.000 1.064 37 I HN 0.271 nan 8.210 nan 0.000 0.414 38 G N 0.511 109.298 108.800 -0.022 0.000 2.450 38 G HA2 -0.227 3.767 3.960 0.057 0.000 0.220 38 G HA3 -0.227 3.767 3.960 0.057 0.000 0.220 38 G C 1.621 176.497 174.900 -0.040 0.000 1.130 38 G CA 0.876 45.956 45.100 -0.034 0.000 0.760 38 G HN 0.514 nan 8.290 nan 0.000 0.557 39 A N -0.188 122.627 122.820 -0.009 0.000 2.308 39 A HA 0.750 5.105 4.320 0.057 0.000 0.217 39 A C 1.470 179.052 177.584 -0.004 0.000 1.216 39 A CA 0.829 52.866 52.037 -0.000 0.000 0.864 39 A CB -0.109 18.913 19.000 0.036 0.000 0.902 39 A HN 0.747 nan 8.150 nan 0.000 0.499 40 A N 0.330 123.122 122.820 -0.047 0.000 2.498 40 A HA 0.297 4.651 4.320 0.057 0.000 0.239 40 A C 0.620 178.115 177.584 -0.149 0.000 1.068 40 A CA 0.208 52.200 52.037 -0.075 0.000 0.766 40 A CB 0.170 18.964 19.000 -0.344 0.000 1.003 40 A HN 0.291 nan 8.150 nan 0.000 0.497 41 D N 0.315 120.707 120.400 -0.014 0.000 2.183 41 D HA -0.124 4.550 4.640 0.057 0.000 0.203 41 D C 1.616 177.893 176.300 -0.038 0.000 0.969 41 D CA 2.113 56.107 54.000 -0.010 0.000 0.842 41 D CB -0.307 40.530 40.800 0.062 0.000 0.957 41 D HN 0.852 nan 8.370 nan 0.000 0.484 42 Y N 0.363 120.647 120.300 -0.028 0.000 2.274 42 Y HA -0.040 4.534 4.550 0.040 0.000 0.290 42 Y C 1.878 177.753 175.900 -0.042 0.000 1.145 42 Y CA 0.735 58.808 58.100 -0.044 0.000 1.203 42 Y CB -0.663 37.748 38.460 -0.082 0.000 0.984 42 Y HN -0.040 nan 8.280 nan 0.000 0.533 43 I N 0.382 120.442 120.570 -0.849 0.000 3.684 43 I HA 0.043 4.247 4.170 0.057 0.000 0.304 43 I C 0.379 176.434 176.117 -0.102 0.000 1.278 43 I CA 0.065 61.043 61.300 -0.537 0.000 1.272 43 I CB -0.192 37.350 38.000 -0.763 0.000 1.029 43 I HN 0.128 nan 8.210 nan 0.000 0.458 44 K N 1.102 121.457 120.400 -0.074 0.000 2.098 44 K HA 0.227 4.582 4.320 0.057 0.000 0.244 44 K C 0.346 176.983 176.600 0.062 0.000 1.014 44 K CA -0.560 55.735 56.287 0.014 0.000 0.917 44 K CB 0.380 32.850 32.500 -0.050 0.000 1.072 44 K HN 0.059 nan 8.250 nan 0.000 0.477 45 N N 0.973 119.696 118.700 0.038 0.000 2.747 45 N HA -0.163 4.612 4.740 0.057 0.000 0.249 45 N C -0.848 174.736 175.510 0.123 0.000 1.107 45 N CA 1.006 54.085 53.050 0.049 0.000 0.707 45 N CB -0.794 37.711 38.487 0.031 0.000 1.054 45 N HN 0.524 nan 8.380 nan 0.000 0.555 46 Q N -0.073 119.870 119.800 0.238 0.000 2.240 46 Q HA 0.352 4.727 4.340 0.057 0.000 0.260 46 Q C 0.989 177.179 176.000 0.318 0.000 1.018 46 Q CA -0.451 55.488 55.803 0.226 0.000 0.898 46 Q CB 1.055 29.877 28.738 0.141 0.000 1.301 46 Q HN -0.001 nan 8.270 nan 0.000 0.469 47 D N -0.574 119.987 120.400 0.268 0.000 2.323 47 D HA 0.112 4.786 4.640 0.057 0.000 0.218 47 D C 0.015 176.505 176.300 0.316 0.000 0.973 47 D CA 0.817 55.053 54.000 0.392 0.000 0.890 47 D CB 1.016 42.048 40.800 0.387 0.000 1.011 47 D HN 0.123 nan 8.370 nan 0.000 0.499 48 V N 1.067 121.064 119.914 0.138 0.000 2.888 48 V HA 0.378 4.533 4.120 0.057 0.000 0.309 48 V C -0.504 175.527 176.094 -0.106 0.000 1.114 48 V CA -0.847 61.465 62.300 0.020 0.000 0.940 48 V CB 2.993 34.847 31.823 0.052 0.000 1.021 48 V HN -0.265 nan 8.190 nan 0.000 0.426 49 V N 5.103 124.882 119.914 -0.225 0.000 2.531 49 V HA 0.551 4.705 4.120 0.057 0.000 0.301 49 V C -0.459 175.559 176.094 -0.128 0.000 1.034 49 V CA -0.417 61.747 62.300 -0.227 0.000 0.865 49 V CB 1.940 33.499 31.823 -0.441 0.000 0.995 49 V HN 0.709 nan 8.190 nan 0.000 0.424 50 I N 5.688 126.224 120.570 -0.056 0.000 2.336 50 I HA 0.467 4.672 4.170 0.057 0.000 0.292 50 I C -0.587 175.512 176.117 -0.028 0.000 0.991 50 I CA -0.328 60.959 61.300 -0.023 0.000 1.227 50 I CB 1.401 39.410 38.000 0.014 0.000 1.366 50 I HN 0.348 nan 8.210 nan 0.000 0.466 51 L N 6.729 127.921 121.223 -0.051 0.000 2.329 51 L HA 0.520 4.894 4.340 0.057 0.000 0.279 51 L C -0.451 176.339 176.870 -0.134 0.000 1.014 51 L CA -0.478 54.310 54.840 -0.086 0.000 0.814 51 L CB 1.604 43.604 42.059 -0.099 0.000 1.257 51 L HN 0.618 nan 8.230 nan 0.000 0.424 52 N N 1.200 119.769 118.700 -0.219 0.000 2.328 52 N HA 0.303 5.077 4.740 0.057 0.000 0.299 52 N C -0.841 174.398 175.510 -0.452 0.000 1.179 52 N CA -0.818 52.025 53.050 -0.345 0.000 0.793 52 N CB 1.627 39.821 38.487 -0.489 0.000 1.366 52 N HN 0.585 nan 8.380 nan 0.000 0.493 53 E N -0.582 119.232 120.200 -0.643 0.000 2.476 53 E HA -0.162 4.222 4.350 0.057 0.000 0.251 53 E C -0.316 175.843 176.600 -0.734 0.000 1.130 53 E CA 0.170 56.007 56.400 -0.939 0.000 0.736 53 E CB -1.388 28.091 29.700 -0.368 0.000 1.298 53 E HN 0.404 nan 8.360 nan 0.000 0.400 54 V N -2.141 117.415 119.914 -0.597 0.000 2.135 54 V HA 0.213 4.367 4.120 0.057 0.000 0.287 54 V C 1.186 177.145 176.094 -0.224 0.000 1.607 54 V CA -0.077 62.042 62.300 -0.302 0.000 1.585 54 V CB -1.119 30.595 31.823 -0.182 0.000 1.470 54 V HN 0.192 nan 8.190 nan 0.000 0.513 55 F N 0.376 120.317 119.950 -0.014 0.000 2.149 55 F HA 0.092 4.655 4.527 0.060 0.000 0.294 55 F C 1.647 177.452 175.800 0.007 0.000 1.095 55 F CA 0.601 58.606 58.000 0.008 0.000 1.276 55 F CB 0.035 39.044 39.000 0.016 0.000 1.023 55 F HN 0.446 nan 8.300 nan 0.000 0.480 56 D N 0.659 121.170 120.400 0.184 0.000 2.434 56 D HA -0.039 4.635 4.640 0.057 0.000 0.252 56 D C 0.850 177.190 176.300 0.067 0.000 1.185 56 D CA 0.190 54.252 54.000 0.104 0.000 0.886 56 D CB 0.431 41.267 40.800 0.060 0.000 1.148 56 D HN -0.049 nan 8.370 nan 0.000 0.483 57 N N 1.598 120.337 118.700 0.065 0.000 2.058 57 N HA -0.151 4.623 4.740 0.057 0.000 0.191 57 N C 1.561 177.086 175.510 0.025 0.000 1.037 57 N CA 1.038 54.117 53.050 0.047 0.000 0.848 57 N CB -0.195 38.320 38.487 0.046 0.000 1.021 57 N HN 0.287 nan 8.380 nan 0.000 0.422 58 S N 0.378 116.090 115.700 0.020 0.000 2.345 58 S HA -0.029 4.475 4.470 0.057 0.000 0.220 58 S C 2.054 176.653 174.600 -0.002 0.000 1.031 58 S CA 1.149 59.353 58.200 0.008 0.000 0.996 58 S CB -0.458 62.746 63.200 0.006 0.000 0.882 58 S HN 0.510 nan 8.310 nan 0.000 0.445 59 A N 1.779 124.596 122.820 -0.004 0.000 1.930 59 A HA -0.088 4.266 4.320 0.057 0.000 0.217 59 A C 2.358 179.926 177.584 -0.026 0.000 1.175 59 A CA 1.914 53.939 52.037 -0.020 0.000 0.627 59 A CB -0.908 18.075 19.000 -0.030 0.000 0.815 59 A HN 0.614 nan 8.150 nan 0.000 0.443 60 S N 0.244 115.933 115.700 -0.019 0.000 2.368 60 S HA -0.176 4.328 4.470 0.057 0.000 0.224 60 S C 1.408 175.994 174.600 -0.023 0.000 1.029 60 S CA 1.434 59.616 58.200 -0.030 0.000 0.988 60 S CB -0.519 62.667 63.200 -0.023 0.000 0.838 60 S HN 0.477 nan 8.310 nan 0.000 0.462 61 D N 1.469 121.862 120.400 -0.012 0.000 2.144 61 D HA -0.029 4.646 4.640 0.057 0.000 0.200 61 D C 2.090 178.380 176.300 -0.017 0.000 0.978 61 D CA 0.869 54.861 54.000 -0.013 0.000 0.833 61 D CB -0.366 40.430 40.800 -0.006 0.000 0.961 61 D HN 0.477 nan 8.370 nan 0.000 0.470 62 R N 0.160 120.649 120.500 -0.017 0.000 2.075 62 R HA -0.115 4.260 4.340 0.057 0.000 0.232 62 R C 2.200 178.487 176.300 -0.022 0.000 1.126 62 R CA 0.756 56.844 56.100 -0.019 0.000 0.963 62 R CB -0.329 29.960 30.300 -0.019 0.000 0.858 62 R HN 0.129 nan 8.270 nan 0.000 0.435 63 L N 1.160 122.367 121.223 -0.028 0.000 2.017 63 L HA -0.117 4.257 4.340 0.057 0.000 0.208 63 L C 2.001 178.856 176.870 -0.025 0.000 1.073 63 L CA 1.643 56.465 54.840 -0.030 0.000 0.745 63 L CB -0.472 41.561 42.059 -0.044 0.000 0.894 63 L HN 0.223 nan 8.230 nan 0.000 0.432 64 L N -0.535 120.672 121.223 -0.027 0.000 2.079 64 L HA -0.142 4.233 4.340 0.057 0.000 0.210 64 L C 2.517 179.379 176.870 -0.014 0.000 1.081 64 L CA 1.295 56.122 54.840 -0.022 0.000 0.752 64 L CB -1.374 40.668 42.059 -0.028 0.000 0.896 64 L HN 0.488 nan 8.230 nan 0.000 0.433 65 G N -0.320 108.470 108.800 -0.017 0.000 2.422 65 G HA2 -0.239 3.755 3.960 0.057 0.000 0.218 65 G HA3 -0.239 3.755 3.960 0.057 0.000 0.218 65 G C 1.366 176.257 174.900 -0.015 0.000 1.146 65 G CA 0.554 45.643 45.100 -0.017 0.000 0.769 65 G HN 0.326 nan 8.290 nan 0.000 0.547 66 N N 0.368 119.060 118.700 -0.014 0.000 2.309 66 N HA 0.017 4.791 4.740 0.057 0.000 0.182 66 N C 1.974 177.480 175.510 -0.007 0.000 1.018 66 N CA 0.496 53.538 53.050 -0.014 0.000 0.876 66 N CB -0.096 38.383 38.487 -0.014 0.000 0.972 66 N HN 0.308 nan 8.380 nan 0.000 0.434 67 L N 0.110 121.342 121.223 0.015 0.000 2.567 67 L HA 0.126 4.500 4.340 0.057 0.000 0.225 67 L C 2.083 178.994 176.870 0.068 0.000 1.119 67 L CA 0.107 54.994 54.840 0.077 0.000 0.871 67 L CB 0.011 42.140 42.059 0.117 0.000 1.036 67 L HN -0.094 nan 8.230 nan 0.000 0.459 68 K N 1.151 121.559 120.400 0.013 0.000 2.063 68 K HA -0.223 4.132 4.320 0.057 0.000 0.208 68 K C 2.062 178.630 176.600 -0.053 0.000 1.048 68 K CA 1.420 57.701 56.287 -0.011 0.000 0.928 68 K CB 0.032 32.518 32.500 -0.024 0.000 0.713 68 K HN 0.058 nan 8.250 nan 0.000 0.442 69 K N 1.449 121.804 120.400 -0.075 0.000 2.020 69 K HA -0.192 4.162 4.320 0.057 0.000 0.212 69 K C 1.948 178.433 176.600 -0.191 0.000 1.050 69 K CA 2.184 58.403 56.287 -0.114 0.000 0.929 69 K CB -0.239 32.199 32.500 -0.104 0.000 0.714 69 K HN 0.263 nan 8.250 nan 0.000 0.443 70 E N -1.817 118.215 120.200 -0.280 0.000 2.170 70 E HA -0.073 4.312 4.350 0.057 0.000 0.191 70 E C -0.308 175.871 176.600 -0.701 0.000 0.981 70 E CA 0.420 56.492 56.400 -0.547 0.000 0.830 70 E CB 0.219 29.467 29.700 -0.753 0.000 0.775 70 E HN 0.336 nan 8.360 nan 0.000 0.470 71 Y N 0.336 120.572 120.300 -0.106 0.000 2.658 71 Y HA 0.289 4.869 4.550 0.050 0.000 0.362 71 Y C -2.005 173.843 175.900 -0.087 0.000 1.017 71 Y CA -2.464 55.576 58.100 -0.100 0.000 1.134 71 Y CB 1.347 39.761 38.460 -0.078 0.000 1.144 71 Y HN 0.101 nan 8.280 nan 0.000 0.655 72 P HA -0.108 nan 4.420 nan 0.000 0.223 72 P C -0.402 176.891 177.300 -0.011 0.000 1.151 72 P CA 0.940 64.026 63.100 -0.024 0.000 0.787 72 P CB 0.517 32.180 31.700 -0.062 0.000 0.788 73 N N 1.698 120.403 118.700 0.009 0.000 2.420 73 N HA 0.169 4.943 4.740 0.057 0.000 0.249 73 N C 0.037 175.548 175.510 0.002 0.000 1.033 73 N CA 0.139 53.193 53.050 0.006 0.000 0.944 73 N CB 0.991 39.496 38.487 0.031 0.000 1.113 73 N HN 0.316 nan 8.380 nan 0.000 0.502 74 Q N 0.246 120.025 119.800 -0.035 0.000 2.389 74 Q HA 0.365 4.740 4.340 0.057 0.000 0.277 74 Q C -0.154 175.773 176.000 -0.122 0.000 1.082 74 Q CA -0.933 54.835 55.803 -0.058 0.000 0.810 74 Q CB 2.190 30.898 28.738 -0.050 0.000 1.374 74 Q HN 0.554 nan 8.270 nan 0.000 0.422 75 T N -1.840 112.632 114.554 -0.137 0.000 2.881 75 T HA 0.765 5.149 4.350 0.057 0.000 0.278 75 T C 0.336 174.869 174.700 -0.278 0.000 0.982 75 T CA -0.493 61.436 62.100 -0.284 0.000 0.989 75 T CB 1.210 69.967 68.868 -0.185 0.000 1.058 75 T HN 0.646 nan 8.240 nan 0.000 0.529 76 A N 0.855 123.367 122.820 -0.513 0.000 2.267 76 A HA 0.605 4.960 4.320 0.057 0.000 0.271 76 A C 0.174 177.817 177.584 0.099 0.000 1.131 76 A CA -0.791 51.106 52.037 -0.234 0.000 0.818 76 A CB -0.007 18.791 19.000 -0.337 0.000 1.118 76 A HN 0.833 nan 8.150 nan 0.000 0.501 77 V N 1.152 121.179 119.914 0.189 0.000 2.461 77 V HA 0.184 4.338 4.120 0.057 0.000 0.275 77 V C 0.334 176.633 176.094 0.341 0.000 1.047 77 V CA -0.433 61.998 62.300 0.219 0.000 0.955 77 V CB 0.790 32.682 31.823 0.114 0.000 0.988 77 V HN 0.775 nan 8.190 nan 0.000 0.471 78 L N 5.816 127.201 121.223 0.270 0.000 2.678 78 L HA 0.298 4.673 4.340 0.057 0.000 0.285 78 L C 1.290 178.209 176.870 0.082 0.000 1.233 78 L CA 1.853 56.738 54.840 0.075 0.000 0.920 78 L CB -0.270 41.773 42.059 -0.027 0.000 1.176 78 L HN 1.049 nan 8.230 nan 0.000 0.495 79 G N 3.569 112.399 108.800 0.051 0.000 2.155 79 G HA2 -0.392 3.602 3.960 0.057 0.000 0.257 79 G HA3 -0.392 3.602 3.960 0.057 0.000 0.257 79 G C 1.212 176.262 174.900 0.250 0.000 0.983 79 G CA 0.757 45.975 45.100 0.197 0.000 0.676 79 G HN 0.848 nan 8.290 nan 0.000 0.528 80 R N 0.282 120.938 120.500 0.259 0.000 2.223 80 R HA 0.365 4.740 4.340 0.057 0.000 0.198 80 R C 1.157 177.606 176.300 0.248 0.000 0.984 80 R CA 1.496 57.726 56.100 0.217 0.000 1.018 80 R CB 0.157 30.566 30.300 0.181 0.000 0.945 80 R HN 0.834 nan 8.270 nan 0.000 0.479 81 S N -1.805 114.085 115.700 0.316 0.000 2.643 81 S HA 0.264 4.769 4.470 0.057 0.000 0.270 81 S C -0.486 174.194 174.600 0.132 0.000 1.166 81 S CA -0.439 57.916 58.200 0.259 0.000 0.815 81 S CB 1.650 64.967 63.200 0.194 0.000 1.139 81 S HN 0.064 nan 8.310 nan 0.000 0.472 82 S N -0.991 114.723 115.700 0.024 0.000 2.949 82 S HA 0.567 5.072 4.470 0.057 0.000 0.246 82 S C 0.536 175.130 174.600 -0.009 0.000 0.899 82 S CA -0.256 57.835 58.200 -0.182 0.000 1.091 82 S CB -0.089 62.722 63.200 -0.648 0.000 1.199 82 S HN 1.316 nan 8.310 nan 0.000 0.507 83 G N 1.882 110.736 108.800 0.090 0.000 2.574 83 G HA2 0.451 4.446 3.960 0.057 0.000 0.248 83 G HA3 0.451 4.446 3.960 0.057 0.000 0.248 83 G C 0.942 175.881 174.900 0.064 0.000 1.422 83 G CA -0.054 45.079 45.100 0.054 0.000 1.051 83 G HN 0.703 nan 8.290 nan 0.000 0.560 84 S N -0.196 115.519 115.700 0.025 0.000 2.584 84 S HA -0.103 4.401 4.470 0.057 0.000 0.240 84 S C 1.657 176.241 174.600 -0.027 0.000 0.975 84 S CA 1.542 59.750 58.200 0.013 0.000 0.949 84 S CB -0.208 62.993 63.200 0.001 0.000 0.761 84 S HN 0.695 nan 8.310 nan 0.000 0.536 85 E N 0.104 120.253 120.200 -0.085 0.000 2.418 85 E HA -0.070 4.315 4.350 0.057 0.000 0.197 85 E C -0.467 175.872 176.600 -0.435 0.000 1.026 85 E CA 0.138 56.378 56.400 -0.266 0.000 0.862 85 E CB -0.317 29.174 29.700 -0.349 0.000 0.799 85 E HN 0.809 nan 8.360 nan 0.000 0.518 86 W N 0.864 122.142 121.300 -0.037 0.000 2.702 86 W HA 0.312 5.006 4.660 0.056 0.000 0.331 86 W C 0.726 177.234 176.519 -0.020 0.000 1.049 86 W CA -0.939 56.385 57.345 -0.036 0.000 1.230 86 W CB 1.584 30.994 29.460 -0.083 0.000 1.408 86 W HN -0.244 nan 8.180 nan 0.000 0.492 87 D N 1.420 121.981 120.400 0.268 0.000 2.183 87 D HA -0.026 4.649 4.640 0.057 0.000 0.203 87 D C 0.093 176.483 176.300 0.150 0.000 0.969 87 D CA 1.346 55.448 54.000 0.171 0.000 0.842 87 D CB 0.479 41.380 40.800 0.169 0.000 0.957 87 D HN 0.302 nan 8.370 nan 0.000 0.484 88 K N -0.645 119.858 120.400 0.172 0.000 2.542 88 K HA 0.344 4.698 4.320 0.057 0.000 0.259 88 K C -1.238 175.329 176.600 -0.054 0.000 0.932 88 K CA -0.439 55.886 56.287 0.064 0.000 0.820 88 K CB 2.646 35.194 32.500 0.080 0.000 1.345 88 K HN -0.300 nan 8.250 nan 0.000 0.432 89 T N 3.212 117.665 114.554 -0.168 0.000 2.864 89 T HA 0.430 4.814 4.350 0.057 0.000 0.310 89 T C -0.414 174.096 174.700 -0.316 0.000 1.040 89 T CA -0.568 61.307 62.100 -0.375 0.000 0.977 89 T CB 0.150 68.721 68.868 -0.495 0.000 0.976 89 T HN 0.250 nan 8.240 nan 0.000 0.459 90 L N 2.114 123.110 121.223 -0.378 0.000 2.331 90 L HA 0.871 5.245 4.340 0.057 0.000 0.268 90 L C 1.129 177.595 176.870 -0.674 0.000 1.015 90 L CA -0.810 53.778 54.840 -0.421 0.000 0.807 90 L CB 1.119 42.987 42.059 -0.319 0.000 1.293 90 L HN 0.841 nan 8.230 nan 0.000 0.451 91 G N 0.726 109.087 108.800 -0.731 0.000 2.632 91 G HA2 -0.301 3.693 3.960 0.057 0.000 0.224 91 G HA3 -0.301 3.693 3.960 0.057 0.000 0.224 91 G C -0.089 174.619 174.900 -0.321 0.000 1.341 91 G CA 0.109 44.773 45.100 -0.727 0.000 0.880 91 G HN 0.868 nan 8.290 nan 0.000 0.566 92 N N 0.120 118.684 118.700 -0.226 0.000 2.878 92 N HA 0.150 4.924 4.740 0.057 0.000 0.282 92 N C 0.301 175.757 175.510 -0.089 0.000 1.284 92 N CA -0.233 52.750 53.050 -0.111 0.000 1.053 92 N CB -0.258 38.192 38.487 -0.062 0.000 1.382 92 N HN 0.548 nan 8.380 nan 0.000 0.529 93 Y N 1.064 121.240 120.300 -0.208 0.000 2.610 93 Y HA 0.031 4.615 4.550 0.057 0.000 0.332 93 Y C -0.166 175.664 175.900 -0.117 0.000 1.201 93 Y CA 0.423 58.415 58.100 -0.180 0.000 1.465 93 Y CB 0.732 39.062 38.460 -0.216 0.000 1.283 93 Y HN -0.035 nan 8.280 nan 0.000 0.563 94 S N 3.240 118.435 115.700 -0.842 0.000 2.557 94 S HA 0.306 4.811 4.470 0.057 0.000 0.291 94 S C 0.278 174.398 174.600 -0.801 0.000 1.116 94 S CA -0.207 57.640 58.200 -0.587 0.000 0.992 94 S CB 0.934 63.952 63.200 -0.303 0.000 1.028 94 S HN 0.852 nan 8.310 nan 0.000 0.484 95 S N 2.486 117.920 115.700 -0.443 0.000 2.562 95 S HA 0.009 4.514 4.470 0.057 0.000 0.221 95 S C 1.180 175.694 174.600 -0.143 0.000 0.975 95 S CA 0.627 58.686 58.200 -0.235 0.000 0.918 95 S CB -0.306 62.900 63.200 0.011 0.000 0.772 95 S HN 0.890 nan 8.310 nan 0.000 0.531 96 S N 1.485 117.095 115.700 -0.150 0.000 2.582 96 S HA 0.184 4.688 4.470 0.057 0.000 0.234 96 S C 0.670 175.212 174.600 -0.096 0.000 0.961 96 S CA -0.157 57.987 58.200 -0.094 0.000 0.953 96 S CB -0.751 62.407 63.200 -0.069 0.000 0.800 96 S HN 0.624 nan 8.310 nan 0.000 0.471 97 T N -0.098 114.378 114.554 -0.130 0.000 2.868 97 T HA 0.410 4.794 4.350 0.057 0.000 0.292 97 T C -1.931 172.729 174.700 -0.068 0.000 1.028 97 T CA -1.185 60.853 62.100 -0.103 0.000 1.059 97 T CB 0.478 69.271 68.868 -0.125 0.000 0.991 97 T HN -0.029 nan 8.240 nan 0.000 0.531 98 P HA 0.262 nan 4.420 nan 0.000 0.236 98 P C -0.021 177.258 177.300 -0.035 0.000 1.177 98 P CA 0.598 63.674 63.100 -0.041 0.000 0.773 98 P CB 0.265 31.939 31.700 -0.043 0.000 0.878 99 E N -0.296 119.880 120.200 -0.039 0.000 2.413 99 E HA 0.303 4.688 4.350 0.057 0.000 0.277 99 E C -1.435 175.183 176.600 0.031 0.000 0.958 99 E CA -0.938 55.452 56.400 -0.017 0.000 0.779 99 E CB 1.002 30.637 29.700 -0.108 0.000 1.278 99 E HN -0.155 nan 8.360 nan 0.000 0.456 100 D N 0.089 120.568 120.400 0.131 0.000 2.506 100 D HA 0.399 5.074 4.640 0.057 0.000 0.272 100 D C 1.066 177.534 176.300 0.281 0.000 1.214 100 D CA -0.318 53.782 54.000 0.166 0.000 1.067 100 D CB 0.557 41.464 40.800 0.178 0.000 1.117 100 D HN 0.471 nan 8.370 nan 0.000 0.578 101 G N -2.163 106.760 108.800 0.205 0.000 2.650 101 G HA2 0.257 4.251 3.960 0.057 0.000 0.214 101 G HA3 0.257 4.251 3.960 0.057 0.000 0.214 101 G C 1.242 176.267 174.900 0.207 0.000 1.136 101 G CA 0.089 45.319 45.100 0.218 0.000 0.789 101 G HN 1.229 nan 8.290 nan 0.000 0.536 102 G N -1.308 107.531 108.800 0.066 0.000 2.168 102 G HA2 -0.217 3.777 3.960 0.057 0.000 0.257 102 G HA3 -0.217 3.777 3.960 0.057 0.000 0.257 102 G C 0.102 174.854 174.900 -0.247 0.000 0.997 102 G CA 0.403 45.287 45.100 -0.360 0.000 0.708 102 G HN 0.808 nan 8.290 nan 0.000 0.520 103 V N -0.042 119.835 119.914 -0.062 0.000 2.513 103 V HA 0.916 5.070 4.120 0.057 0.000 0.299 103 V C 0.413 176.530 176.094 0.039 0.000 1.035 103 V CA -0.037 62.250 62.300 -0.023 0.000 0.889 103 V CB 1.639 33.483 31.823 0.034 0.000 0.988 103 V HN 1.411 nan 8.190 nan 0.000 0.440 104 A N 5.143 127.974 122.820 0.019 0.000 2.572 104 A HA 0.926 5.281 4.320 0.057 0.000 0.295 104 A C -1.374 176.220 177.584 0.017 0.000 1.072 104 A CA -0.512 51.554 52.037 0.047 0.000 0.691 104 A CB 1.584 20.589 19.000 0.008 0.000 1.291 104 A HN 0.688 nan 8.150 nan 0.000 0.404 105 I N 1.369 121.952 120.570 0.022 0.000 2.545 105 I HA 0.592 4.796 4.170 0.057 0.000 0.292 105 I C -0.522 175.572 176.117 -0.038 0.000 1.040 105 I CA -1.072 60.222 61.300 -0.009 0.000 1.068 105 I CB 2.156 40.169 38.000 0.023 0.000 1.251 105 I HN 0.648 nan 8.210 nan 0.000 0.424 106 V N 1.918 121.783 119.914 -0.082 0.000 2.914 106 V HA 0.902 5.056 4.120 0.057 0.000 0.314 106 V C -0.578 175.474 176.094 -0.071 0.000 1.084 106 V CA -0.406 61.850 62.300 -0.073 0.000 0.963 106 V CB 1.884 33.650 31.823 -0.094 0.000 1.025 106 V HN 0.775 nan 8.190 nan 0.000 0.432 107 S N 0.967 116.704 115.700 0.063 0.000 2.570 107 S HA 0.465 4.969 4.470 0.057 0.000 0.270 107 S C 0.194 174.919 174.600 0.208 0.000 1.149 107 S CA -0.137 58.163 58.200 0.168 0.000 0.837 107 S CB 2.137 65.435 63.200 0.164 0.000 1.124 107 S HN 1.165 nan 8.310 nan 0.000 0.465 108 K N 0.513 120.997 120.400 0.141 0.000 2.426 108 K HA 0.166 4.521 4.320 0.057 0.000 0.193 108 K C -0.417 175.911 176.600 -0.453 0.000 1.028 108 K CA -0.159 55.984 56.287 -0.240 0.000 1.047 108 K CB 0.081 32.300 32.500 -0.467 0.000 0.821 108 K HN 0.481 nan 8.250 nan 0.000 0.513 109 W N 2.042 123.366 121.300 0.040 0.000 2.578 109 W HA 0.369 5.058 4.660 0.049 0.000 0.346 109 W C -2.470 174.053 176.519 0.007 0.000 1.075 109 W CA -2.963 54.387 57.345 0.008 0.000 1.233 109 W CB 0.597 30.055 29.460 -0.003 0.000 1.358 109 W HN -0.232 nan 8.180 nan 0.000 0.574 110 P HA 0.015 nan 4.420 nan 0.000 0.264 110 P C -0.419 176.970 177.300 0.149 0.000 1.193 110 P CA 0.491 63.681 63.100 0.150 0.000 0.763 110 P CB 0.400 32.182 31.700 0.136 0.000 0.810 111 I N 2.561 123.191 120.570 0.099 0.000 2.304 111 I HA 0.214 4.419 4.170 0.057 0.000 0.291 111 I C 1.304 177.473 176.117 0.086 0.000 1.018 111 I CA -0.280 61.067 61.300 0.078 0.000 1.260 111 I CB 1.438 39.457 38.000 0.031 0.000 1.390 111 I HN 0.387 nan 8.210 nan 0.000 0.475 112 A N 5.214 128.106 122.820 0.120 0.000 2.021 112 A HA 0.051 4.405 4.320 0.057 0.000 0.216 112 A C 0.785 178.417 177.584 0.080 0.000 1.163 112 A CA 0.911 53.020 52.037 0.120 0.000 0.676 112 A CB 0.083 19.183 19.000 0.167 0.000 0.818 112 A HN 0.771 nan 8.150 nan 0.000 0.453 113 E N -0.623 119.626 120.200 0.082 0.000 2.335 113 E HA 0.476 4.860 4.350 0.057 0.000 0.280 113 E C -1.756 174.942 176.600 0.164 0.000 0.918 113 E CA -0.602 55.886 56.400 0.147 0.000 0.765 113 E CB 1.132 30.974 29.700 0.237 0.000 1.218 113 E HN 0.182 nan 8.360 nan 0.000 0.425 114 K N 4.182 124.713 120.400 0.219 0.000 2.463 114 K HA 0.545 4.900 4.320 0.057 0.000 0.255 114 K C -0.947 175.967 176.600 0.524 0.000 0.942 114 K CA -0.438 56.026 56.287 0.295 0.000 0.814 114 K CB 1.564 34.114 32.500 0.084 0.000 1.122 114 K HN 0.394 nan 8.250 nan 0.000 0.425 115 I N 2.853 123.772 120.570 0.582 0.000 2.582 115 I HA 0.189 4.393 4.170 0.057 0.000 0.292 115 I C -0.609 175.496 176.117 -0.021 0.000 1.066 115 I CA -0.915 60.602 61.300 0.361 0.000 1.053 115 I CB 2.391 40.600 38.000 0.349 0.000 1.241 115 I HN 0.579 nan 8.210 nan 0.000 0.421 116 Q N 5.639 125.102 119.800 -0.562 0.000 2.306 116 Q HA 0.566 4.940 4.340 0.057 0.000 0.265 116 Q C -1.814 173.738 176.000 -0.745 0.000 1.022 116 Q CA -0.828 54.404 55.803 -0.952 0.000 0.853 116 Q CB 2.852 30.531 28.738 -1.764 0.000 1.327 116 Q HN 0.657 nan 8.270 nan 0.000 0.449 117 Y N 1.396 121.061 120.300 -1.059 0.000 2.386 117 Y HA 0.487 5.072 4.550 0.058 0.000 0.334 117 Y C -1.662 173.698 175.900 -0.901 0.000 1.002 117 Y CA -1.044 56.413 58.100 -1.072 0.000 1.068 117 Y CB 1.923 39.277 38.460 -1.843 0.000 1.203 117 Y HN 0.587 nan 8.280 nan 0.000 0.443 118 V N 7.378 126.964 119.914 -0.547 0.000 2.394 118 V HA 0.266 4.421 4.120 0.057 0.000 0.282 118 V C -0.122 175.876 176.094 -0.159 0.000 1.031 118 V CA -0.626 61.463 62.300 -0.352 0.000 0.881 118 V CB 0.727 32.422 31.823 -0.212 0.000 0.982 118 V HN 0.674 nan 8.190 nan 0.000 0.451 119 F N 2.515 122.526 119.950 0.101 0.000 2.595 119 F HA 0.120 4.681 4.527 0.056 0.000 0.359 119 F C 1.689 177.527 175.800 0.062 0.000 1.147 119 F CA 0.299 58.395 58.000 0.160 0.000 1.341 119 F CB 0.664 39.739 39.000 0.124 0.000 1.104 119 F HN 0.629 nan 8.300 nan 0.000 0.603 120 A N 3.195 126.199 122.820 0.308 0.000 1.930 120 A HA 0.003 4.358 4.320 0.057 0.000 0.217 120 A C 0.606 178.252 177.584 0.104 0.000 1.175 120 A CA 1.138 53.261 52.037 0.143 0.000 0.627 120 A CB -0.093 18.983 19.000 0.126 0.000 0.815 120 A HN 0.747 nan 8.150 nan 0.000 0.443 121 K N -3.022 117.446 120.400 0.112 0.000 2.495 121 K HA 0.588 4.942 4.320 0.057 0.000 0.268 121 K C -0.274 176.352 176.600 0.042 0.000 1.008 121 K CA -0.262 56.059 56.287 0.056 0.000 0.882 121 K CB 2.120 34.634 32.500 0.023 0.000 1.443 121 K HN 0.265 nan 8.250 nan 0.000 0.447 122 G N -0.118 108.694 108.800 0.019 0.000 2.706 122 G HA2 0.440 4.435 3.960 0.057 0.000 0.307 122 G HA3 0.440 4.435 3.960 0.057 0.000 0.307 122 G C -0.893 174.002 174.900 -0.008 0.000 1.307 122 G CA -0.543 44.559 45.100 0.003 0.000 0.790 122 G HN 0.626 nan 8.290 nan 0.000 0.503 128 L N -0.719 120.481 121.223 -0.039 0.000 2.808 128 L HA 0.340 4.715 4.340 0.057 0.000 0.246 128 L C 1.088 177.925 176.870 -0.055 0.000 1.153 128 L CA 0.218 55.029 54.840 -0.049 0.000 0.956 128 L CB 0.520 42.554 42.059 -0.042 0.000 1.270 128 L HN 0.351 nan 8.230 nan 0.000 0.528 129 S N -0.457 115.218 115.700 -0.042 0.000 2.976 129 S HA 0.112 4.617 4.470 0.057 0.000 0.252 129 S C 0.219 174.824 174.600 0.009 0.000 0.940 129 S CA -0.309 57.879 58.200 -0.021 0.000 1.283 129 S CB 0.007 63.193 63.200 -0.024 0.000 1.194 129 S HN 0.392 nan 8.310 nan 0.000 0.662 130 N N 2.222 120.899 118.700 -0.040 0.000 2.716 130 N HA -0.124 4.650 4.740 0.057 0.000 0.250 130 N C -0.705 174.787 175.510 -0.029 0.000 1.033 130 N CA 0.903 53.916 53.050 -0.060 0.000 0.727 130 N CB -0.613 37.825 38.487 -0.083 0.000 0.950 130 N HN 0.453 nan 8.380 nan 0.000 0.541 131 K N 0.456 120.871 120.400 0.025 0.000 2.319 131 K HA 0.509 4.864 4.320 0.057 0.000 0.265 131 K C 1.327 177.807 176.600 -0.200 0.000 1.000 131 K CA 0.639 56.957 56.287 0.051 0.000 0.943 131 K CB 0.812 33.424 32.500 0.187 0.000 0.950 131 K HN 0.466 nan 8.250 nan 0.000 0.485 132 G N 0.726 109.244 108.800 -0.470 0.000 2.512 132 G HA2 0.338 4.333 3.960 0.057 0.000 0.181 132 G HA3 0.338 4.333 3.960 0.057 0.000 0.181 132 G C -1.663 172.854 174.900 -0.638 0.000 1.173 132 G CA -0.529 43.763 45.100 -1.347 0.000 0.988 132 G HN 0.472 nan 8.290 nan 0.000 0.485 133 F N -1.084 118.543 119.950 -0.538 0.000 2.643 133 F HA 0.885 5.447 4.527 0.058 0.000 0.314 133 F C -1.035 174.649 175.800 -0.193 0.000 1.096 133 F CA -1.557 56.292 58.000 -0.251 0.000 0.953 133 F CB 1.812 40.705 39.000 -0.179 0.000 1.345 133 F HN 0.452 nan 8.300 nan 0.000 0.468 134 V N 2.289 122.328 119.914 0.209 0.000 2.487 134 V HA 0.347 4.502 4.120 0.057 0.000 0.298 134 V C -1.443 174.862 176.094 0.351 0.000 1.028 134 V CA -0.735 61.671 62.300 0.177 0.000 0.860 134 V CB 1.437 33.392 31.823 0.221 0.000 0.991 134 V HN 0.837 nan 8.190 nan 0.000 0.427 135 Y N 4.386 124.827 120.300 0.234 0.000 2.360 135 Y HA 0.730 5.315 4.550 0.059 0.000 0.337 135 Y C 0.226 176.288 175.900 0.270 0.000 1.039 135 Y CA -0.373 57.897 58.100 0.283 0.000 1.109 135 Y CB 1.851 40.522 38.460 0.351 0.000 1.201 135 Y HN 0.741 nan 8.280 nan 0.000 0.458 136 T N 3.597 117.776 114.554 -0.625 0.000 2.893 136 T HA 0.398 4.783 4.350 0.057 0.000 0.293 136 T C -1.362 172.908 174.700 -0.717 0.000 1.027 136 T CA -1.182 60.623 62.100 -0.491 0.000 0.988 136 T CB 1.710 70.489 68.868 -0.148 0.000 1.043 136 T HN 0.729 nan 8.240 nan 0.000 0.461 137 K N 3.184 123.335 120.400 -0.414 0.000 2.339 137 K HA 0.645 4.999 4.320 0.057 0.000 0.264 137 K C -1.198 175.355 176.600 -0.078 0.000 0.986 137 K CA -0.892 55.230 56.287 -0.276 0.000 0.866 137 K CB 0.711 33.164 32.500 -0.078 0.000 1.103 137 K HN 0.691 nan 8.250 nan 0.000 0.441 138 I N 3.418 123.958 120.570 -0.051 0.000 2.509 138 I HA 0.248 4.453 4.170 0.057 0.000 0.293 138 I C -0.600 175.566 176.117 0.082 0.000 1.020 138 I CA -1.162 60.175 61.300 0.061 0.000 1.088 138 I CB 1.994 40.012 38.000 0.030 0.000 1.267 138 I HN 0.424 nan 8.210 nan 0.000 0.430 139 K N 6.308 126.744 120.400 0.060 0.000 2.266 139 K HA 0.244 4.598 4.320 0.057 0.000 0.274 139 K C -0.650 175.775 176.600 -0.290 0.000 1.090 139 K CA -0.292 55.856 56.287 -0.233 0.000 0.925 139 K CB 0.447 32.784 32.500 -0.272 0.000 1.225 139 K HN 0.433 nan 8.250 nan 0.000 0.458 140 K N 4.339 124.411 120.400 -0.546 0.000 2.367 140 K HA 0.224 4.578 4.320 0.057 0.000 0.263 140 K C -0.750 175.342 176.600 -0.847 0.000 1.000 140 K CA -0.368 55.235 56.287 -1.139 0.000 0.891 140 K CB 0.476 32.278 32.500 -1.164 0.000 1.117 140 K HN 0.707 nan 8.250 nan 0.000 0.443 141 N N 4.653 122.851 118.700 -0.837 0.000 2.667 141 N HA -0.233 4.541 4.740 0.057 0.000 0.263 141 N C -0.583 174.765 175.510 -0.269 0.000 1.038 141 N CA 1.444 54.261 53.050 -0.389 0.000 0.749 141 N CB -0.728 37.560 38.487 -0.332 0.000 0.892 141 N HN 1.070 nan 8.380 nan 0.000 0.546 142 D N -1.491 118.753 120.400 -0.261 0.000 3.059 142 D HA -0.228 4.446 4.640 0.057 0.000 0.220 142 D C -0.073 176.057 176.300 -0.283 0.000 1.169 142 D CA 1.277 55.132 54.000 -0.243 0.000 0.902 142 D CB -0.177 40.542 40.800 -0.135 0.000 1.116 142 D HN 0.691 nan 8.370 nan 0.000 0.417 143 R N 0.108 120.401 120.500 -0.345 0.000 2.575 143 R HA 0.443 4.818 4.340 0.057 0.000 0.293 143 R C -1.036 175.079 176.300 -0.308 0.000 0.983 143 R CA -0.572 55.382 56.100 -0.244 0.000 0.887 143 R CB 0.769 30.992 30.300 -0.128 0.000 1.184 143 R HN -0.134 nan 8.270 nan 0.000 0.445 144 F N 4.525 124.439 119.950 -0.060 0.000 2.411 144 F HA 0.256 4.818 4.527 0.057 0.000 0.355 144 F C 0.565 176.268 175.800 -0.162 0.000 1.117 144 F CA -0.527 57.396 58.000 -0.128 0.000 1.139 144 F CB 1.698 40.641 39.000 -0.094 0.000 1.120 144 F HN 0.218 nan 8.300 nan 0.000 0.493 145 V N 1.053 120.934 119.914 -0.054 0.000 2.881 145 V HA 0.575 4.729 4.120 0.057 0.000 0.316 145 V C -0.764 175.147 176.094 -0.304 0.000 1.070 145 V CA -0.750 61.524 62.300 -0.043 0.000 0.976 145 V CB 1.912 33.740 31.823 0.010 0.000 1.038 145 V HN 0.649 nan 8.190 nan 0.000 0.446 146 H N 1.809 120.930 119.070 0.084 0.000 2.547 146 H HA 0.710 5.300 4.556 0.057 0.000 0.342 146 H C -1.275 174.065 175.328 0.019 0.000 1.048 146 H CA -0.478 55.585 56.048 0.024 0.000 1.204 146 H CB 2.170 32.009 29.762 0.129 0.000 1.493 146 H HN 0.614 nan 8.280 nan 0.000 0.511 147 V N 5.671 125.592 119.914 0.011 0.000 2.483 147 V HA 0.317 4.472 4.120 0.057 0.000 0.297 147 V C 0.165 176.295 176.094 0.060 0.000 1.027 147 V CA -0.573 61.755 62.300 0.045 0.000 0.855 147 V CB 1.993 33.828 31.823 0.020 0.000 0.995 147 V HN 0.608 nan 8.190 nan 0.000 0.424 148 I N 3.788 124.428 120.570 0.118 0.000 2.378 148 I HA 0.658 4.863 4.170 0.057 0.000 0.291 148 I C 0.699 176.881 176.117 0.107 0.000 0.992 148 I CA -0.219 61.168 61.300 0.146 0.000 1.154 148 I CB 1.884 39.931 38.000 0.078 0.000 1.315 148 I HN 0.731 nan 8.210 nan 0.000 0.448 149 G N 3.256 112.141 108.800 0.141 0.000 2.415 149 G HA2 0.636 4.631 3.960 0.057 0.000 0.327 149 G HA3 0.636 4.631 3.960 0.057 0.000 0.327 149 G C -0.836 174.161 174.900 0.162 0.000 1.182 149 G CA -0.220 44.952 45.100 0.120 0.000 0.924 149 G HN 0.486 nan 8.290 nan 0.000 0.470 150 T N -0.689 113.960 114.554 0.159 0.000 2.731 150 T HA 0.600 4.984 4.350 0.057 0.000 0.300 150 T C -1.787 173.069 174.700 0.260 0.000 1.283 150 T CA -0.655 61.583 62.100 0.230 0.000 1.005 150 T CB 1.608 70.652 68.868 0.293 0.000 1.420 150 T HN 0.686 nan 8.240 nan 0.000 0.503 151 H N 1.757 120.940 119.070 0.188 0.000 3.224 151 H HA 0.492 5.084 4.556 0.060 0.000 0.331 151 H C -1.110 174.364 175.328 0.243 0.000 1.002 151 H CA -0.680 55.457 56.048 0.149 0.000 1.473 151 H CB 0.693 30.507 29.762 0.087 0.000 1.830 151 H HN 0.402 nan 8.280 nan 0.000 0.485 152 L N 2.448 123.799 121.223 0.213 0.000 2.454 152 L HA 0.193 4.568 4.340 0.057 0.000 0.256 152 L C 0.507 177.332 176.870 -0.075 0.000 1.136 152 L CA -0.903 53.976 54.840 0.065 0.000 0.804 152 L CB 0.841 42.908 42.059 0.013 0.000 1.181 152 L HN 0.597 nan 8.230 nan 0.000 0.469 153 Q N 1.525 121.273 119.800 -0.086 0.000 2.304 153 Q HA 0.131 4.506 4.340 0.057 0.000 0.315 153 Q C -0.450 175.504 176.000 -0.077 0.000 1.075 153 Q CA 0.430 56.181 55.803 -0.087 0.000 0.988 153 Q CB 0.773 29.461 28.738 -0.084 0.000 1.146 153 Q HN 0.585 nan 8.270 nan 0.000 0.383 154 A N 3.901 126.673 122.820 -0.080 0.000 2.271 154 A HA 0.465 4.820 4.320 0.057 0.000 0.288 154 A C -0.044 177.502 177.584 -0.063 0.000 1.094 154 A CA -0.475 51.523 52.037 -0.065 0.000 0.828 154 A CB 0.544 19.509 19.000 -0.057 0.000 1.091 154 A HN 0.878 nan 8.150 nan 0.000 0.493 164 P HA 0.080 nan 4.420 nan 0.000 0.215 164 P C 1.425 178.699 177.300 -0.044 0.000 1.153 164 P CA 1.998 65.076 63.100 -0.037 0.000 0.853 164 P CB -0.141 31.539 31.700 -0.035 0.000 0.788 165 A N -0.816 121.983 122.820 -0.034 0.000 1.933 165 A HA -0.169 4.185 4.320 0.057 0.000 0.218 165 A C 2.330 179.886 177.584 -0.047 0.000 1.175 165 A CA 2.099 54.114 52.037 -0.036 0.000 0.628 165 A CB -1.460 17.527 19.000 -0.021 0.000 0.814 165 A HN 0.125 nan 8.150 nan 0.000 0.444 166 S N -0.506 115.169 115.700 -0.041 0.000 2.368 166 S HA -0.107 4.397 4.470 0.057 0.000 0.224 166 S C 1.878 176.441 174.600 -0.062 0.000 1.029 166 S CA 1.360 59.534 58.200 -0.044 0.000 0.988 166 S CB -0.376 62.804 63.200 -0.032 0.000 0.838 166 S HN 0.352 nan 8.310 nan 0.000 0.462 167 V N 2.005 121.879 119.914 -0.067 0.000 2.358 167 V HA -0.143 4.012 4.120 0.057 0.000 0.246 167 V C 2.450 178.456 176.094 -0.146 0.000 1.047 167 V CA 1.562 63.807 62.300 -0.092 0.000 1.035 167 V CB -0.583 31.193 31.823 -0.078 0.000 0.658 167 V HN 0.373 nan 8.190 nan 0.000 0.452 168 R N -0.289 120.131 120.500 -0.133 0.000 2.081 168 R HA -0.146 4.229 4.340 0.057 0.000 0.235 168 R C 2.399 178.596 176.300 -0.172 0.000 1.131 168 R CA 1.912 57.912 56.100 -0.166 0.000 0.960 168 R CB -0.703 29.533 30.300 -0.107 0.000 0.856 168 R HN 0.479 nan 8.270 nan 0.000 0.436 169 T N 0.989 115.468 114.554 -0.124 0.000 2.788 169 T HA -0.135 4.250 4.350 0.057 0.000 0.268 169 T C 1.577 176.206 174.700 -0.117 0.000 1.044 169 T CA 1.183 63.216 62.100 -0.111 0.000 1.139 169 T CB -0.289 68.533 68.868 -0.077 0.000 0.867 169 T HN 0.321 nan 8.240 nan 0.000 0.454 170 N N 0.930 119.559 118.700 -0.119 0.000 2.188 170 N HA -0.098 4.677 4.740 0.057 0.000 0.184 170 N C 1.856 177.273 175.510 -0.155 0.000 1.018 170 N CA 1.111 54.100 53.050 -0.101 0.000 0.858 170 N CB 0.011 38.452 38.487 -0.076 0.000 0.989 170 N HN 0.544 nan 8.380 nan 0.000 0.426 171 Q N 0.249 119.859 119.800 -0.317 0.000 2.083 171 Q HA -0.012 4.362 4.340 0.057 0.000 0.198 171 Q C 2.324 178.129 176.000 -0.324 0.000 0.969 171 Q CA 0.864 56.290 55.803 -0.628 0.000 0.838 171 Q CB 0.011 27.993 28.738 -1.260 0.000 0.900 171 Q HN 0.368 nan 8.270 nan 0.000 0.436 172 L N 0.916 121.998 121.223 -0.233 0.000 2.131 172 L HA -0.197 4.178 4.340 0.057 0.000 0.210 172 L C 2.550 179.356 176.870 -0.106 0.000 1.092 172 L CA 1.128 55.877 54.840 -0.151 0.000 0.759 172 L CB -0.343 41.625 42.059 -0.153 0.000 0.903 172 L HN 0.180 nan 8.230 nan 0.000 0.435 173 K N 0.422 120.771 120.400 -0.085 0.000 2.057 173 K HA -0.193 4.162 4.320 0.057 0.000 0.207 173 K C 1.881 178.478 176.600 -0.005 0.000 1.049 173 K CA 1.381 57.643 56.287 -0.041 0.000 0.931 173 K CB 0.050 32.534 32.500 -0.028 0.000 0.714 173 K HN 0.350 nan 8.250 nan 0.000 0.440 174 E N 0.499 120.716 120.200 0.029 0.000 2.110 174 E HA -0.176 4.209 4.350 0.057 0.000 0.193 174 E C 2.088 178.680 176.600 -0.013 0.000 0.988 174 E CA 1.197 57.654 56.400 0.095 0.000 0.804 174 E CB -0.088 29.773 29.700 0.269 0.000 0.745 174 E HN 0.393 nan 8.360 nan 0.000 0.458 175 I N 1.138 121.652 120.570 -0.093 0.000 2.179 175 I HA -0.276 3.928 4.170 0.057 0.000 0.242 175 I C 2.848 178.871 176.117 -0.157 0.000 1.088 175 I CA 1.003 62.086 61.300 -0.362 0.000 1.357 175 I CB -0.283 37.465 38.000 -0.421 0.000 1.051 175 I HN 0.117 nan 8.210 nan 0.000 0.409 176 Q N 0.962 120.708 119.800 -0.090 0.000 2.084 176 Q HA -0.245 4.130 4.340 0.057 0.000 0.202 176 Q C 1.671 177.664 176.000 -0.012 0.000 0.978 176 Q CA 1.890 57.665 55.803 -0.046 0.000 0.844 176 Q CB -0.208 28.506 28.738 -0.041 0.000 0.898 176 Q HN 0.463 nan 8.270 nan 0.000 0.426 177 D N -0.290 120.119 120.400 0.014 0.000 2.149 177 D HA -0.148 4.526 4.640 0.057 0.000 0.198 177 D C 1.638 177.973 176.300 0.059 0.000 0.990 177 D CA 0.861 54.886 54.000 0.041 0.000 0.839 177 D CB -0.494 40.353 40.800 0.079 0.000 0.948 177 D HN 0.276 nan 8.370 nan 0.000 0.460 178 F N 1.248 121.163 119.950 -0.058 0.000 2.113 178 F HA -0.091 4.470 4.527 0.056 0.000 0.297 178 F C 2.122 177.867 175.800 -0.091 0.000 1.103 178 F CA 1.034 59.011 58.000 -0.038 0.000 1.248 178 F CB -0.284 38.715 39.000 -0.002 0.000 0.999 178 F HN -0.140 nan 8.300 nan 0.000 0.475 179 I N 0.661 121.135 120.570 -0.159 0.000 2.163 179 I HA -0.337 3.868 4.170 0.057 0.000 0.243 179 I C 2.603 178.581 176.117 -0.231 0.000 1.085 179 I CA 1.853 62.997 61.300 -0.261 0.000 1.347 179 I CB -0.650 37.304 38.000 -0.077 0.000 1.044 179 I HN 0.167 nan 8.210 nan 0.000 0.408 180 K N 1.309 121.638 120.400 -0.118 0.000 2.026 180 K HA -0.258 4.096 4.320 0.057 0.000 0.208 180 K C 1.885 178.407 176.600 -0.130 0.000 1.048 180 K CA 2.136 58.375 56.287 -0.080 0.000 0.929 180 K CB -0.280 32.191 32.500 -0.048 0.000 0.713 180 K HN 0.307 nan 8.250 nan 0.000 0.439 181 N N -0.006 118.593 118.700 -0.168 0.000 2.289 181 N HA -0.159 4.616 4.740 0.057 0.000 0.184 181 N C 1.581 176.940 175.510 -0.252 0.000 1.016 181 N CA 0.642 53.591 53.050 -0.168 0.000 0.872 181 N CB 0.097 38.512 38.487 -0.119 0.000 0.973 181 N HN 0.045 nan 8.380 nan 0.000 0.433 182 K N 1.523 121.668 120.400 -0.425 0.000 2.283 182 K HA -0.052 4.303 4.320 0.057 0.000 0.202 182 K C -0.012 176.431 176.600 -0.261 0.000 1.048 182 K CA 0.424 56.434 56.287 -0.462 0.000 0.948 182 K CB -0.272 31.770 32.500 -0.762 0.000 0.742 182 K HN 0.213 nan 8.250 nan 0.000 0.458 183 N N 0.273 118.865 118.700 -0.180 0.000 2.738 183 N HA -0.201 4.574 4.740 0.057 0.000 0.249 183 N C -1.165 174.293 175.510 -0.087 0.000 1.047 183 N CA 0.017 53.007 53.050 -0.099 0.000 0.707 183 N CB -0.963 37.473 38.487 -0.086 0.000 0.937 183 N HN 0.172 nan 8.380 nan 0.000 0.545 184 I N 1.170 121.682 120.570 -0.096 0.000 2.496 184 I HA 0.185 4.389 4.170 0.057 0.000 0.285 184 I C -1.647 174.493 176.117 0.039 0.000 1.080 184 I CA -1.635 59.566 61.300 -0.165 0.000 1.404 184 I CB 0.626 38.295 38.000 -0.553 0.000 1.403 184 I HN 0.098 nan 8.210 nan 0.000 0.539 185 P HA -0.062 nan 4.420 nan 0.000 0.264 185 P C 0.103 177.476 177.300 0.121 0.000 1.179 185 P CA 0.214 63.350 63.100 0.060 0.000 0.763 185 P CB 0.253 31.994 31.700 0.068 0.000 0.806 186 N N 1.982 120.692 118.700 0.016 0.000 2.515 186 N HA -0.129 4.645 4.740 0.057 0.000 0.185 186 N C 0.647 176.127 175.510 -0.051 0.000 1.109 186 N CA 0.003 53.015 53.050 -0.063 0.000 0.903 186 N CB -0.406 37.999 38.487 -0.138 0.000 0.969 186 N HN 0.338 nan 8.380 nan 0.000 0.450 187 N N 0.454 119.135 118.700 -0.032 0.000 2.214 187 N HA 0.056 4.830 4.740 0.057 0.000 0.214 187 N C -0.824 174.607 175.510 -0.132 0.000 1.132 187 N CA -0.130 52.868 53.050 -0.086 0.000 0.856 187 N CB 0.205 38.666 38.487 -0.043 0.000 1.020 187 N HN 0.334 nan 8.380 nan 0.000 0.509 188 E N 0.141 120.304 120.200 -0.063 0.000 2.207 188 E HA 0.245 4.629 4.350 0.057 0.000 0.270 188 E C -1.102 175.454 176.600 -0.074 0.000 0.927 188 E CA -0.843 55.553 56.400 -0.006 0.000 0.799 188 E CB 1.294 31.135 29.700 0.235 0.000 1.172 188 E HN 0.119 nan 8.360 nan 0.000 0.404 189 Y N 0.649 121.055 120.300 0.177 0.000 2.377 189 Y HA 0.198 4.788 4.550 0.066 0.000 0.330 189 Y C 0.107 176.105 175.900 0.164 0.000 1.108 189 Y CA -0.341 57.844 58.100 0.141 0.000 1.308 189 Y CB 0.761 39.275 38.460 0.089 0.000 1.216 189 Y HN 0.146 nan 8.280 nan 0.000 0.518 190 V N 6.244 126.285 119.914 0.212 0.000 2.376 190 V HA 0.365 4.520 4.120 0.057 0.000 0.287 190 V C -0.387 175.791 176.094 0.140 0.000 1.015 190 V CA -0.862 61.510 62.300 0.120 0.000 0.834 190 V CB 1.038 32.770 31.823 -0.151 0.000 1.001 190 V HN 0.581 nan 8.190 nan 0.000 0.428 191 L N 5.778 127.089 121.223 0.145 0.000 2.334 191 L HA 0.693 5.068 4.340 0.057 0.000 0.276 191 L C -0.961 175.964 176.870 0.091 0.000 1.014 191 L CA -0.715 54.194 54.840 0.115 0.000 0.815 191 L CB 2.149 44.270 42.059 0.105 0.000 1.268 191 L HN 0.448 nan 8.230 nan 0.000 0.428 192 I N 1.556 122.168 120.570 0.071 0.000 2.436 192 I HA 0.739 4.943 4.170 0.057 0.000 0.289 192 I C 0.288 176.448 176.117 0.071 0.000 1.010 192 I CA -0.001 61.325 61.300 0.043 0.000 1.098 192 I CB 1.952 39.945 38.000 -0.011 0.000 1.266 192 I HN 0.598 nan 8.210 nan 0.000 0.434 193 G N 2.626 111.476 108.800 0.083 0.000 2.690 193 G HA2 0.867 4.862 3.960 0.057 0.000 0.291 193 G HA3 0.867 4.862 3.960 0.057 0.000 0.291 193 G C -0.762 174.206 174.900 0.113 0.000 1.403 193 G CA -0.397 44.772 45.100 0.114 0.000 0.864 193 G HN 1.010 nan 8.290 nan 0.000 0.480 194 G N -0.441 108.437 108.800 0.130 0.000 2.357 194 G HA2 0.356 4.351 3.960 0.057 0.000 0.289 194 G HA3 0.356 4.351 3.960 0.057 0.000 0.289 194 G C -1.779 173.195 174.900 0.125 0.000 1.302 194 G CA -0.247 44.913 45.100 0.100 0.000 0.936 194 G HN 0.843 nan 8.290 nan 0.000 0.513 195 D N 0.904 121.346 120.400 0.071 0.000 2.393 195 D HA 0.414 5.088 4.640 0.057 0.000 0.232 195 D C 1.676 178.122 176.300 0.244 0.000 1.192 195 D CA -0.498 53.562 54.000 0.098 0.000 0.882 195 D CB 0.569 41.292 40.800 -0.128 0.000 1.038 195 D HN 0.260 nan 8.370 nan 0.000 0.499 196 M N 2.009 121.772 119.600 0.273 0.000 2.558 196 M HA 0.007 4.522 4.480 0.057 0.000 0.255 196 M C 0.596 177.000 176.300 0.173 0.000 1.113 196 M CA 0.173 55.604 55.300 0.219 0.000 1.097 196 M CB -0.811 31.914 32.600 0.208 0.000 1.426 196 M HN 0.433 nan 8.290 nan 0.000 0.488 197 N N 0.940 119.759 118.700 0.199 0.000 2.725 197 N HA -0.132 4.642 4.740 0.057 0.000 0.249 197 N C -1.022 174.555 175.510 0.111 0.000 1.103 197 N CA 0.338 53.460 53.050 0.120 0.000 0.707 197 N CB -1.166 37.356 38.487 0.057 0.000 1.043 197 N HN 0.176 nan 8.380 nan 0.000 0.553 198 V N 1.193 121.229 119.914 0.204 0.000 2.378 198 V HA 0.270 4.424 4.120 0.057 0.000 0.288 198 V C 0.363 176.656 176.094 0.331 0.000 1.016 198 V CA -0.910 61.507 62.300 0.195 0.000 0.840 198 V CB 1.919 33.808 31.823 0.110 0.000 0.994 198 V HN 0.149 nan 8.190 nan 0.000 0.431 199 N N 3.881 122.717 118.700 0.226 0.000 2.422 199 N HA 0.207 4.982 4.740 0.057 0.000 0.264 199 N C 0.729 176.335 175.510 0.160 0.000 1.063 199 N CA -0.046 53.129 53.050 0.207 0.000 0.959 199 N CB 1.347 39.898 38.487 0.107 0.000 1.087 199 N HN 0.680 nan 8.380 nan 0.000 0.483 200 K N 3.724 124.181 120.400 0.096 0.000 2.305 200 K HA 0.208 4.563 4.320 0.057 0.000 0.199 200 K C 0.233 176.624 176.600 -0.348 0.000 1.047 200 K CA 0.164 56.216 56.287 -0.391 0.000 0.976 200 K CB 0.109 32.184 32.500 -0.708 0.000 0.765 200 K HN 0.598 nan 8.250 nan 0.000 0.474 201 I N 3.553 124.035 120.570 -0.146 0.000 2.742 201 I HA -0.168 4.037 4.170 0.057 0.000 0.287 201 I C -0.163 175.899 176.117 -0.091 0.000 1.186 201 I CA 0.420 61.650 61.300 -0.116 0.000 1.417 201 I CB 0.049 38.031 38.000 -0.029 0.000 1.377 201 I HN 0.475 nan 8.210 nan 0.000 0.556 202 N N 4.058 122.695 118.700 -0.104 0.000 2.828 202 N HA -0.211 4.563 4.740 0.057 0.000 0.248 202 N C 0.345 175.823 175.510 -0.053 0.000 1.044 202 N CA 1.226 54.237 53.050 -0.063 0.000 0.851 202 N CB -0.885 37.584 38.487 -0.030 0.000 1.136 202 N HN 0.813 nan 8.380 nan 0.000 0.572 203 A N -0.250 122.513 122.820 -0.095 0.000 2.600 203 A HA 0.107 4.462 4.320 0.057 0.000 0.252 203 A C 1.662 179.232 177.584 -0.024 0.000 1.200 203 A CA 0.434 52.454 52.037 -0.028 0.000 0.981 203 A CB 0.297 19.317 19.000 0.032 0.000 1.207 203 A HN 0.384 nan 8.150 nan 0.000 0.577 204 E N 0.769 120.859 120.200 -0.183 0.000 2.171 204 E HA -0.212 4.173 4.350 0.057 0.000 0.197 204 E C 0.378 177.027 176.600 0.083 0.000 0.997 204 E CA 1.337 57.658 56.400 -0.132 0.000 0.810 204 E CB -0.342 29.230 29.700 -0.214 0.000 0.738 204 E HN 0.486 nan 8.360 nan 0.000 0.467 205 N N 0.797 119.523 118.700 0.043 0.000 2.203 205 N HA 0.012 4.786 4.740 0.057 0.000 0.207 205 N C -0.406 175.139 175.510 0.059 0.000 1.130 205 N CA -0.045 53.036 53.050 0.052 0.000 0.861 205 N CB 0.304 38.804 38.487 0.022 0.000 1.005 205 N HN 0.064 nan 8.380 nan 0.000 0.507 206 N N 1.380 120.130 118.700 0.083 0.000 2.462 206 N HA 0.047 4.821 4.740 0.057 0.000 0.242 206 N C 0.587 176.153 175.510 0.095 0.000 1.010 206 N CA -0.098 52.997 53.050 0.075 0.000 0.939 206 N CB 0.637 39.165 38.487 0.070 0.000 1.127 206 N HN -0.044 nan 8.380 nan 0.000 0.509 207 N N 2.584 121.321 118.700 0.061 0.000 2.573 207 N HA -0.051 4.723 4.740 0.057 0.000 0.187 207 N C -0.165 175.371 175.510 0.044 0.000 1.107 207 N CA 1.013 54.092 53.050 0.048 0.000 0.918 207 N CB 0.285 38.787 38.487 0.025 0.000 0.966 207 N HN 0.469 nan 8.380 nan 0.000 0.448 208 D N -1.041 119.387 120.400 0.047 0.000 2.395 208 D HA 0.042 4.717 4.640 0.057 0.000 0.213 208 D C 0.042 176.371 176.300 0.049 0.000 1.110 208 D CA 0.059 54.081 54.000 0.037 0.000 0.835 208 D CB 0.221 41.037 40.800 0.027 0.000 0.965 208 D HN 0.295 nan 8.370 nan 0.000 0.505 209 S N 0.105 115.853 115.700 0.080 0.000 2.600 209 S HA 0.067 4.572 4.470 0.057 0.000 0.265 209 S C 1.302 175.957 174.600 0.093 0.000 1.325 209 S CA -0.572 57.689 58.200 0.102 0.000 1.002 209 S CB 2.341 65.641 63.200 0.167 0.000 0.921 209 S HN 0.106 nan 8.310 nan 0.000 0.554 210 E N 0.287 120.538 120.200 0.086 0.000 2.153 210 E HA -0.232 4.152 4.350 0.057 0.000 0.194 210 E C 1.641 178.276 176.600 0.058 0.000 0.988 210 E CA 1.162 57.592 56.400 0.050 0.000 0.811 210 E CB -0.323 29.403 29.700 0.042 0.000 0.746 210 E HN 0.851 nan 8.360 nan 0.000 0.466 211 Y N 0.839 121.153 120.300 0.022 0.000 2.128 211 Y HA -0.237 4.346 4.550 0.055 0.000 0.284 211 Y C 2.082 178.058 175.900 0.127 0.000 1.154 211 Y CA 2.022 60.148 58.100 0.043 0.000 1.149 211 Y CB -0.724 37.799 38.460 0.104 0.000 0.976 211 Y HN 0.117 nan 8.280 nan 0.000 0.505 212 A N -0.672 122.147 122.820 -0.002 0.000 1.930 212 A HA -0.145 4.209 4.320 0.057 0.000 0.217 212 A C 2.385 179.967 177.584 -0.003 0.000 1.175 212 A CA 1.850 53.874 52.037 -0.022 0.000 0.627 212 A CB -1.118 17.920 19.000 0.062 0.000 0.815 212 A HN 0.506 nan 8.150 nan 0.000 0.443 213 S N -0.767 114.916 115.700 -0.029 0.000 2.419 213 S HA -0.155 4.349 4.470 0.057 0.000 0.233 213 S C 1.909 176.438 174.600 -0.119 0.000 1.016 213 S CA 1.434 59.605 58.200 -0.049 0.000 0.974 213 S CB -0.383 62.794 63.200 -0.039 0.000 0.786 213 S HN 0.680 nan 8.310 nan 0.000 0.492 214 M N 0.448 119.906 119.600 -0.237 0.000 2.117 214 M HA -0.133 4.381 4.480 0.057 0.000 0.262 214 M C 1.316 177.348 176.300 -0.447 0.000 1.065 214 M CA 1.765 56.821 55.300 -0.407 0.000 1.114 214 M CB -0.257 31.949 32.600 -0.657 0.000 1.361 214 M HN 0.282 nan 8.290 nan 0.000 0.408 215 F N 0.602 120.405 119.950 -0.245 0.000 2.234 215 F HA -0.115 4.445 4.527 0.053 0.000 0.299 215 F C 2.239 177.964 175.800 -0.126 0.000 1.087 215 F CA 1.343 59.230 58.000 -0.188 0.000 1.340 215 F CB -0.517 38.352 39.000 -0.218 0.000 1.031 215 F HN 0.103 nan 8.300 nan 0.000 0.500 216 K N -0.341 120.084 120.400 0.041 0.000 2.057 216 K HA -0.092 4.262 4.320 0.057 0.000 0.206 216 K C 1.991 178.576 176.600 -0.026 0.000 1.050 216 K CA 1.831 58.123 56.287 0.008 0.000 0.935 216 K CB -0.633 31.866 32.500 -0.003 0.000 0.715 216 K HN 0.144 nan 8.250 nan 0.000 0.439 217 T N 1.777 116.295 114.554 -0.060 0.000 2.821 217 T HA -0.052 4.332 4.350 0.057 0.000 0.267 217 T C 1.700 176.359 174.700 -0.070 0.000 1.046 217 T CA 0.995 63.054 62.100 -0.069 0.000 1.139 217 T CB -0.036 68.776 68.868 -0.094 0.000 0.871 217 T HN 0.102 nan 8.240 nan 0.000 0.454 218 L N 0.699 121.869 121.223 -0.089 0.000 2.558 218 L HA 0.183 4.558 4.340 0.057 0.000 0.225 218 L C 0.192 177.048 176.870 -0.024 0.000 1.128 218 L CA -0.075 54.720 54.840 -0.074 0.000 0.868 218 L CB -0.352 41.636 42.059 -0.117 0.000 1.006 218 L HN 0.233 nan 8.230 nan 0.000 0.454 219 N N 0.406 119.103 118.700 -0.006 0.000 2.738 219 N HA -0.160 4.614 4.740 0.057 0.000 0.249 219 N C -0.159 175.380 175.510 0.049 0.000 1.047 219 N CA 0.922 53.983 53.050 0.019 0.000 0.707 219 N CB -1.107 37.383 38.487 0.004 0.000 0.937 219 N HN 0.392 nan 8.380 nan 0.000 0.545 220 A N -0.273 122.601 122.820 0.090 0.000 2.322 220 A HA 0.795 5.149 4.320 0.057 0.000 0.327 220 A C 0.546 178.261 177.584 0.218 0.000 1.134 220 A CA -0.096 52.028 52.037 0.145 0.000 0.831 220 A CB 1.163 20.239 19.000 0.127 0.000 1.288 220 A HN 0.368 nan 8.150 nan 0.000 0.472 221 S N -0.192 115.601 115.700 0.155 0.000 2.646 221 S HA 0.587 5.091 4.470 0.057 0.000 0.276 221 S C -0.237 174.352 174.600 -0.019 0.000 1.222 221 S CA -0.623 57.598 58.200 0.036 0.000 1.014 221 S CB 1.160 64.364 63.200 0.006 0.000 0.991 221 S HN 0.758 nan 8.310 nan 0.000 0.533 222 V N 3.963 123.685 119.914 -0.320 0.000 2.461 222 V HA 0.388 4.543 4.120 0.057 0.000 0.275 222 V C -1.504 174.427 176.094 -0.272 0.000 1.047 222 V CA -1.314 60.694 62.300 -0.487 0.000 0.955 222 V CB 0.462 31.905 31.823 -0.632 0.000 0.988 222 V HN 0.868 nan 8.190 nan 0.000 0.471 223 P HA 0.320 nan 4.420 nan 0.000 0.278 223 P C -0.509 176.411 177.300 -0.633 0.000 1.266 223 P CA -0.537 62.333 63.100 -0.384 0.000 0.807 223 P CB 1.024 32.565 31.700 -0.265 0.000 1.094 224 S N 0.340 115.751 115.700 -0.482 0.000 2.523 224 S HA 0.265 4.769 4.470 0.057 0.000 0.275 224 S C -0.444 173.959 174.600 -0.327 0.000 1.281 224 S CA -0.071 57.925 58.200 -0.340 0.000 1.050 224 S CB -0.414 62.667 63.200 -0.198 0.000 0.937 224 S HN 0.255 nan 8.310 nan 0.000 0.492 225 Y N 1.847 122.164 120.300 0.028 0.000 2.330 225 Y HA 0.494 5.075 4.550 0.051 0.000 0.336 225 Y C 1.197 177.132 175.900 0.059 0.000 1.036 225 Y CA -0.619 57.511 58.100 0.050 0.000 1.125 225 Y CB 1.364 39.819 38.460 -0.010 0.000 1.194 225 Y HN 0.681 nan 8.280 nan 0.000 0.469 226 T N -0.500 114.199 114.554 0.241 0.000 2.838 226 T HA 0.856 5.241 4.350 0.057 0.000 0.292 226 T C 0.239 175.037 174.700 0.163 0.000 1.113 226 T CA -0.328 61.873 62.100 0.168 0.000 1.008 226 T CB 1.560 70.509 68.868 0.135 0.000 1.259 226 T HN 1.264 nan 8.240 nan 0.000 0.520 227 G N 0.945 109.818 108.800 0.121 0.000 2.542 227 G HA2 -0.096 3.899 3.960 0.057 0.000 0.235 227 G HA3 -0.096 3.899 3.960 0.057 0.000 0.235 227 G C -0.304 174.677 174.900 0.136 0.000 1.286 227 G CA 0.282 45.448 45.100 0.109 0.000 0.904 227 G HN 1.406 nan 8.290 nan 0.000 0.577 228 H N 0.632 119.704 119.070 0.003 0.000 2.836 228 H HA 0.411 4.997 4.556 0.051 0.000 0.368 228 H C 2.163 177.541 175.328 0.084 0.000 1.164 228 H CA 1.570 57.616 56.048 -0.004 0.000 1.425 228 H CB 0.759 30.460 29.762 -0.101 0.000 1.414 228 H HN 0.910 nan 8.280 nan 0.000 0.614 229 T N 0.628 114.867 114.554 -0.524 0.000 3.129 229 T HA 0.525 4.910 4.350 0.057 0.000 0.251 229 T C 0.334 174.944 174.700 -0.149 0.000 1.117 229 T CA 0.120 62.058 62.100 -0.269 0.000 1.034 229 T CB -0.068 68.654 68.868 -0.243 0.000 0.968 229 T HN 0.629 nan 8.240 nan 0.000 0.526 230 A N 0.778 123.428 122.820 -0.283 0.000 2.574 230 A HA 0.649 5.004 4.320 0.057 0.000 0.297 230 A C 0.778 178.370 177.584 0.013 0.000 1.062 230 A CA -0.198 51.806 52.037 -0.055 0.000 0.686 230 A CB 1.089 20.068 19.000 -0.036 0.000 1.285 230 A HN 0.223 nan 8.150 nan 0.000 0.403 231 T N -3.138 111.321 114.554 -0.158 0.000 3.014 231 T HA 0.191 4.575 4.350 0.057 0.000 0.250 231 T C -0.037 174.620 174.700 -0.071 0.000 1.060 231 T CA 0.589 62.641 62.100 -0.080 0.000 1.040 231 T CB -0.045 68.657 68.868 -0.276 0.000 0.971 231 T HN 0.892 nan 8.240 nan 0.000 0.497 232 W N 2.330 123.438 121.300 -0.319 0.000 2.521 232 W HA 0.616 5.309 4.660 0.055 0.000 0.310 232 W C -2.155 174.211 176.519 -0.255 0.000 1.000 232 W CA -1.232 55.822 57.345 -0.485 0.000 1.353 232 W CB 1.220 30.311 29.460 -0.616 0.000 1.276 232 W HN -0.072 nan 8.180 nan 0.000 0.417 233 D N 3.947 123.971 120.400 -0.627 0.000 2.421 233 D HA 0.357 5.031 4.640 0.057 0.000 0.254 233 D C 0.757 176.760 176.300 -0.496 0.000 1.238 233 D CA 0.009 53.759 54.000 -0.417 0.000 0.919 233 D CB 1.735 42.560 40.800 0.042 0.000 1.152 233 D HN 0.410 nan 8.370 nan 0.000 0.552 234 A N 2.442 124.897 122.820 -0.609 0.000 2.216 234 A HA -0.063 4.291 4.320 0.057 0.000 0.214 234 A C 1.781 179.263 177.584 -0.170 0.000 1.160 234 A CA 1.588 53.386 52.037 -0.398 0.000 0.725 234 A CB -0.423 18.361 19.000 -0.361 0.000 0.784 234 A HN 0.566 nan 8.150 nan 0.000 0.472 235 T N -4.194 110.290 114.554 -0.117 0.000 3.100 235 T HA 0.028 4.412 4.350 0.057 0.000 0.253 235 T C 1.257 175.957 174.700 -0.000 0.000 1.118 235 T CA 1.623 63.702 62.100 -0.034 0.000 1.058 235 T CB -0.220 68.646 68.868 -0.003 0.000 0.953 235 T HN 0.564 nan 8.240 nan 0.000 0.515 236 T N -2.598 111.959 114.554 0.006 0.000 3.028 236 T HA 0.270 4.654 4.350 0.057 0.000 0.262 236 T C 0.311 175.054 174.700 0.071 0.000 0.916 236 T CA -0.508 61.619 62.100 0.046 0.000 0.873 236 T CB -0.165 68.740 68.868 0.061 0.000 1.232 236 T HN 0.273 nan 8.240 nan 0.000 0.529 237 N N 2.097 120.785 118.700 -0.021 0.000 2.419 237 N HA 0.239 5.013 4.740 0.057 0.000 0.277 237 N C 1.330 176.824 175.510 -0.026 0.000 1.006 237 N CA 0.491 53.494 53.050 -0.078 0.000 0.923 237 N CB 2.192 40.439 38.487 -0.400 0.000 1.140 237 N HN 0.346 nan 8.380 nan 0.000 0.488 238 S N 4.078 119.823 115.700 0.075 0.000 2.402 238 S HA -0.086 4.418 4.470 0.057 0.000 0.229 238 S C 1.914 176.731 174.600 0.362 0.000 1.021 238 S CA 0.620 58.932 58.200 0.187 0.000 0.974 238 S CB -0.237 63.082 63.200 0.199 0.000 0.800 238 S HN 0.657 nan 8.310 nan 0.000 0.484 239 I N 2.099 122.816 120.570 0.245 0.000 2.233 239 I HA -0.031 4.174 4.170 0.057 0.000 0.243 239 I C 3.083 179.289 176.117 0.149 0.000 1.093 239 I CA 0.993 62.405 61.300 0.186 0.000 1.380 239 I CB -0.667 37.269 38.000 -0.107 0.000 1.067 239 I HN 0.406 nan 8.210 nan 0.000 0.413 240 A N 0.801 123.582 122.820 -0.066 0.000 1.933 240 A HA -0.249 4.105 4.320 0.057 0.000 0.218 240 A C 2.375 179.936 177.584 -0.039 0.000 1.175 240 A CA 1.762 53.695 52.037 -0.173 0.000 0.628 240 A CB -0.504 18.061 19.000 -0.724 0.000 0.814 240 A HN 0.337 nan 8.150 nan 0.000 0.444 241 K N -1.719 118.685 120.400 0.006 0.000 2.097 241 K HA -0.204 4.150 4.320 0.057 0.000 0.206 241 K C 1.903 178.598 176.600 0.157 0.000 1.049 241 K CA 1.730 58.050 56.287 0.056 0.000 0.933 241 K CB -0.360 32.179 32.500 0.065 0.000 0.717 241 K HN 0.561 nan 8.250 nan 0.000 0.442 242 Y N 1.443 121.864 120.300 0.201 0.000 2.163 242 Y HA -0.142 4.442 4.550 0.056 0.000 0.288 242 Y C 1.491 177.501 175.900 0.184 0.000 1.136 242 Y CA 2.083 60.337 58.100 0.256 0.000 1.147 242 Y CB -0.383 38.364 38.460 0.479 0.000 0.987 242 Y HN 0.197 nan 8.280 nan 0.000 0.509 243 N N -1.341 117.412 118.700 0.088 0.000 2.106 243 N HA -0.104 4.670 4.740 0.057 0.000 0.188 243 N C -0.563 174.669 175.510 -0.463 0.000 1.029 243 N CA 1.062 54.039 53.050 -0.123 0.000 0.848 243 N CB -0.064 38.602 38.487 0.299 0.000 1.007 243 N HN 0.163 nan 8.380 nan 0.000 0.423 244 F N -0.258 119.739 119.950 0.079 0.000 2.794 244 F HA 0.316 4.877 4.527 0.057 0.000 0.353 244 F C -1.898 173.900 175.800 -0.003 0.000 1.371 244 F CA -1.736 56.317 58.000 0.089 0.000 1.173 244 F CB 1.602 40.777 39.000 0.291 0.000 1.693 244 F HN -0.096 nan 8.300 nan 0.000 0.606 245 P HA -0.173 nan 4.420 nan 0.000 0.217 245 P C 0.379 177.706 177.300 0.045 0.000 1.148 245 P CA 1.641 64.763 63.100 0.037 0.000 0.828 245 P CB 0.491 32.202 31.700 0.018 0.000 0.783 246 D N -0.884 119.567 120.400 0.085 0.000 2.363 246 D HA 0.091 4.765 4.640 0.057 0.000 0.214 246 D C 0.214 176.577 176.300 0.106 0.000 1.093 246 D CA 0.207 54.255 54.000 0.079 0.000 0.837 246 D CB 0.232 41.075 40.800 0.072 0.000 0.948 246 D HN 0.095 nan 8.370 nan 0.000 0.507 247 S N 2.089 117.881 115.700 0.153 0.000 2.523 247 S HA 0.312 4.816 4.470 0.057 0.000 0.275 247 S C -2.198 172.453 174.600 0.085 0.000 1.281 247 S CA -0.967 57.338 58.200 0.176 0.000 1.050 247 S CB 1.489 64.898 63.200 0.347 0.000 0.937 247 S HN -0.011 nan 8.310 nan 0.000 0.492 248 P HA 0.206 nan 4.420 nan 0.000 0.269 248 P C -0.680 176.661 177.300 0.070 0.000 1.209 248 P CA -0.273 62.860 63.100 0.056 0.000 0.776 248 P CB 0.367 32.102 31.700 0.057 0.000 0.876 249 A N 2.581 125.408 122.820 0.013 0.000 2.520 249 A HA 0.135 4.490 4.320 0.057 0.000 0.235 249 A C 0.194 177.843 177.584 0.109 0.000 1.065 249 A CA 0.361 52.405 52.037 0.012 0.000 0.764 249 A CB -0.192 18.802 19.000 -0.011 0.000 1.002 249 A HN 0.579 nan 8.150 nan 0.000 0.502 250 E N -0.857 119.456 120.200 0.187 0.000 2.336 250 E HA 0.411 4.795 4.350 0.057 0.000 0.267 250 E C -1.903 174.776 176.600 0.131 0.000 0.906 250 E CA -0.458 56.049 56.400 0.179 0.000 0.781 250 E CB 2.200 32.028 29.700 0.213 0.000 1.261 250 E HN 0.622 nan 8.360 nan 0.000 0.436 251 Y N 2.453 122.751 120.300 -0.003 0.000 2.464 251 Y HA 0.305 4.884 4.550 0.049 0.000 0.326 251 Y C -0.162 175.705 175.900 -0.056 0.000 0.969 251 Y CA -0.169 57.884 58.100 -0.078 0.000 1.270 251 Y CB 0.315 38.673 38.460 -0.170 0.000 1.103 251 Y HN 0.446 nan 8.280 nan 0.000 0.491 252 L N 3.414 124.578 121.223 -0.099 0.000 2.920 252 L HA 0.367 4.742 4.340 0.057 0.000 0.257 252 L C -0.692 176.179 176.870 0.001 0.000 1.150 252 L CA -0.004 54.887 54.840 0.085 0.000 0.959 252 L CB 0.546 42.692 42.059 0.145 0.000 1.321 252 L HN 0.475 nan 8.230 nan 0.000 0.555 253 D N -0.459 119.737 120.400 -0.340 0.000 2.192 253 D HA 0.568 5.243 4.640 0.057 0.000 0.246 253 D C -1.156 174.924 176.300 -0.367 0.000 1.042 253 D CA 0.014 53.903 54.000 -0.184 0.000 0.847 253 D CB 1.397 42.145 40.800 -0.086 0.000 1.186 253 D HN -0.140 nan 8.370 nan 0.000 0.461 254 Y N 0.339 120.747 120.300 0.180 0.000 2.625 254 Y HA 0.586 5.172 4.550 0.060 0.000 0.338 254 Y C -0.628 175.365 175.900 0.156 0.000 1.123 254 Y CA -1.119 57.126 58.100 0.241 0.000 1.046 254 Y CB 1.594 40.215 38.460 0.269 0.000 1.299 254 Y HN 0.180 nan 8.280 nan 0.000 0.464 255 I N 4.159 124.931 120.570 0.337 0.000 2.531 255 I HA 0.452 4.657 4.170 0.057 0.000 0.283 255 I C -1.088 175.144 176.117 0.192 0.000 1.083 255 I CA -0.445 60.976 61.300 0.202 0.000 1.071 255 I CB 1.130 39.214 38.000 0.139 0.000 1.210 255 I HN 0.514 nan 8.210 nan 0.000 0.450 256 I N 2.247 122.914 120.570 0.161 0.000 2.892 256 I HA 0.972 5.177 4.170 0.057 0.000 0.306 256 I C -0.516 175.672 176.117 0.118 0.000 1.078 256 I CA -0.813 60.580 61.300 0.154 0.000 1.032 256 I CB 2.269 40.385 38.000 0.193 0.000 1.229 256 I HN 0.458 nan 8.210 nan 0.000 0.435 257 A N 2.628 125.523 122.820 0.124 0.000 2.312 257 A HA 0.595 4.950 4.320 0.057 0.000 0.326 257 A C -0.066 177.594 177.584 0.126 0.000 1.172 257 A CA -0.538 51.579 52.037 0.133 0.000 0.821 257 A CB 1.266 20.361 19.000 0.159 0.000 1.166 257 A HN 0.805 nan 8.150 nan 0.000 0.493 258 S N 0.800 116.578 115.700 0.130 0.000 2.531 258 S HA 0.135 4.640 4.470 0.057 0.000 0.279 258 S C 0.886 175.564 174.600 0.130 0.000 1.305 258 S CA -0.229 58.052 58.200 0.134 0.000 1.058 258 S CB 0.266 63.580 63.200 0.190 0.000 0.899 258 S HN 0.621 nan 8.310 nan 0.000 0.493 259 K N 2.718 123.167 120.400 0.080 0.000 2.432 259 K HA 0.015 4.369 4.320 0.057 0.000 0.196 259 K C 0.478 177.069 176.600 -0.015 0.000 1.038 259 K CA 0.568 56.877 56.287 0.037 0.000 0.986 259 K CB 0.069 32.581 32.500 0.019 0.000 0.782 259 K HN 0.605 nan 8.250 nan 0.000 0.485 260 D N 0.100 120.483 120.400 -0.029 0.000 2.363 260 D HA -0.002 4.673 4.640 0.057 0.000 0.226 260 D C 0.410 176.387 176.300 -0.539 0.000 1.020 260 D CA 0.888 54.752 54.000 -0.226 0.000 0.892 260 D CB 0.251 40.913 40.800 -0.228 0.000 0.900 260 D HN 0.296 nan 8.370 nan 0.000 0.531 261 H N -0.716 118.320 119.070 -0.057 0.000 3.889 261 H HA 0.579 5.170 4.556 0.057 0.000 0.351 261 H C -0.239 175.015 175.328 -0.124 0.000 1.657 261 H CA -0.748 55.246 56.048 -0.090 0.000 1.319 261 H CB 0.153 29.863 29.762 -0.087 0.000 1.314 261 H HN -0.179 nan 8.280 nan 0.000 0.771 262 A N 0.791 123.550 122.820 -0.102 0.000 2.515 262 A HA 0.103 4.458 4.320 0.057 0.000 0.263 262 A C -0.552 176.959 177.584 -0.121 0.000 1.096 262 A CA -0.075 51.750 52.037 -0.353 0.000 0.769 262 A CB -0.999 17.315 19.000 -1.144 0.000 1.040 262 A HN 0.571 nan 8.150 nan 0.000 0.505 263 N N 3.494 122.197 118.700 0.005 0.000 2.406 263 N HA 0.432 5.207 4.740 0.057 0.000 0.251 263 N C -2.755 172.895 175.510 0.233 0.000 1.069 263 N CA -0.922 52.197 53.050 0.116 0.000 0.947 263 N CB 0.685 39.206 38.487 0.057 0.000 1.111 263 N HN 0.398 nan 8.380 nan 0.000 0.497 264 P HA 0.020 nan 4.420 nan 0.000 0.267 264 P C 0.504 177.891 177.300 0.145 0.000 1.205 264 P CA -0.114 63.135 63.100 0.248 0.000 0.765 264 P CB 0.692 32.456 31.700 0.106 0.000 0.828 265 S N 2.200 117.989 115.700 0.149 0.000 2.423 265 S HA -0.107 4.397 4.470 0.057 0.000 0.231 265 S C 0.266 174.971 174.600 0.176 0.000 1.014 265 S CA 0.721 58.999 58.200 0.131 0.000 0.965 265 S CB -0.551 62.720 63.200 0.117 0.000 0.785 265 S HN 0.564 nan 8.310 nan 0.000 0.495 266 Y N -0.327 119.980 120.300 0.012 0.000 2.442 266 Y HA 0.667 5.237 4.550 0.033 0.000 0.330 266 Y C -1.587 174.303 175.900 -0.016 0.000 1.100 266 Y CA -1.462 56.635 58.100 -0.006 0.000 1.034 266 Y CB 1.496 39.950 38.460 -0.010 0.000 1.285 266 Y HN 0.223 nan 8.280 nan 0.000 0.440 267 I N 6.077 126.242 120.570 -0.674 0.000 2.586 267 I HA 0.433 4.637 4.170 0.057 0.000 0.288 267 I C -1.810 173.914 176.117 -0.656 0.000 1.147 267 I CA -0.300 60.709 61.300 -0.486 0.000 1.047 267 I CB 1.508 39.389 38.000 -0.199 0.000 1.244 267 I HN 0.823 nan 8.210 nan 0.000 0.429 268 E N 6.577 126.492 120.200 -0.474 0.000 2.227 268 E HA 0.445 4.830 4.350 0.057 0.000 0.268 268 E C -1.369 175.185 176.600 -0.077 0.000 0.907 268 E CA -0.780 55.448 56.400 -0.285 0.000 0.786 268 E CB 1.822 31.465 29.700 -0.095 0.000 1.191 268 E HN 0.687 nan 8.360 nan 0.000 0.411 269 N N 3.391 122.085 118.700 -0.010 0.000 2.483 269 N HA 0.166 4.941 4.740 0.057 0.000 0.267 269 N C -1.327 174.298 175.510 0.190 0.000 0.998 269 N CA -0.427 52.701 53.050 0.131 0.000 0.918 269 N CB 1.554 40.202 38.487 0.269 0.000 1.215 269 N HN 0.259 nan 8.380 nan 0.000 0.500 270 K N 2.954 123.440 120.400 0.145 0.000 2.307 270 K HA 0.327 4.681 4.320 0.057 0.000 0.263 270 K C -0.972 175.692 176.600 0.106 0.000 0.973 270 K CA -0.524 55.844 56.287 0.135 0.000 0.846 270 K CB 1.230 33.790 32.500 0.100 0.000 1.100 270 K HN 0.151 nan 8.250 nan 0.000 0.438 271 V N 6.458 126.442 119.914 0.117 0.000 2.432 271 V HA 0.229 4.383 4.120 0.057 0.000 0.271 271 V C 0.247 176.336 176.094 -0.007 0.000 1.046 271 V CA -0.585 61.747 62.300 0.053 0.000 0.945 271 V CB 0.673 32.543 31.823 0.078 0.000 0.992 271 V HN 0.688 nan 8.190 nan 0.000 0.471 272 L N 4.761 125.932 121.223 -0.088 0.000 2.375 272 L HA 0.534 4.909 4.340 0.057 0.000 0.268 272 L C 0.354 176.980 176.870 -0.406 0.000 1.058 272 L CA -0.459 54.277 54.840 -0.173 0.000 0.803 272 L CB 0.990 42.966 42.059 -0.139 0.000 1.212 272 L HN 0.577 nan 8.230 nan 0.000 0.451 273 Q N 2.080 121.599 119.800 -0.469 0.000 2.831 273 Q HA 0.270 4.645 4.340 0.057 0.000 0.366 273 Q C -2.361 173.445 176.000 -0.323 0.000 0.899 273 Q CA -1.543 53.791 55.803 -0.781 0.000 0.987 273 Q CB 0.983 29.201 28.738 -0.866 0.000 1.382 273 Q HN 0.385 nan 8.270 nan 0.000 0.403 274 P HA 0.163 nan 4.420 nan 0.000 0.275 274 P C -0.593 176.827 177.300 0.201 0.000 1.227 274 P CA -0.290 62.836 63.100 0.045 0.000 0.781 274 P CB 1.209 32.901 31.700 -0.013 0.000 0.906 275 K N 1.313 121.824 120.400 0.185 0.000 2.164 275 K HA 0.395 4.750 4.320 0.057 0.000 0.258 275 K C 0.530 177.128 176.600 -0.003 0.000 0.951 275 K CA -0.503 55.839 56.287 0.091 0.000 0.844 275 K CB 1.940 34.471 32.500 0.051 0.000 1.099 275 K HN 0.607 nan 8.250 nan 0.000 0.435 276 S N 1.512 117.003 115.700 -0.348 0.000 2.713 276 S HA 0.607 5.111 4.470 0.057 0.000 0.283 276 S C -2.470 172.092 174.600 -0.064 0.000 1.161 276 S CA -1.336 56.541 58.200 -0.538 0.000 0.999 276 S CB 1.044 63.656 63.200 -0.979 0.000 1.039 276 S HN 0.198 nan 8.310 nan 0.000 0.548 277 P HA 0.177 nan 4.420 nan 0.000 0.272 277 P C -0.582 176.817 177.300 0.165 0.000 1.223 277 P CA -0.257 62.906 63.100 0.105 0.000 0.784 277 P CB 0.249 32.024 31.700 0.124 0.000 0.923 278 Q N 1.791 121.656 119.800 0.108 0.000 2.349 278 Q HA 0.101 4.476 4.340 0.057 0.000 0.287 278 Q C -0.483 175.638 176.000 0.200 0.000 1.044 278 Q CA 0.735 56.581 55.803 0.072 0.000 0.918 278 Q CB 0.429 29.167 28.738 0.001 0.000 1.242 278 Q HN 0.553 nan 8.270 nan 0.000 0.405 279 W N 0.684 122.027 121.300 0.071 0.000 3.033 279 W HA 0.581 5.274 4.660 0.054 0.000 0.336 279 W C -1.107 175.489 176.519 0.130 0.000 1.173 279 W CA -1.064 56.335 57.345 0.090 0.000 1.185 279 W CB 0.705 30.225 29.460 0.099 0.000 1.425 279 W HN 0.620 nan 8.180 nan 0.000 0.536 280 T N -0.171 114.560 114.554 0.296 0.000 2.906 280 T HA 0.751 5.136 4.350 0.057 0.000 0.295 280 T C -0.615 174.245 174.700 0.267 0.000 1.061 280 T CA -0.573 61.619 62.100 0.152 0.000 1.000 280 T CB 1.719 70.614 68.868 0.044 0.000 1.103 280 T HN 1.094 nan 8.240 nan 0.000 0.486 281 V N -1.490 118.548 119.914 0.207 0.000 3.130 281 V HA 0.926 5.081 4.120 0.057 0.000 0.310 281 V C -0.699 175.443 176.094 0.081 0.000 1.158 281 V CA -0.911 61.482 62.300 0.154 0.000 1.029 281 V CB 1.715 33.639 31.823 0.169 0.000 1.057 281 V HN 1.091 nan 8.190 nan 0.000 0.436 282 T N 1.766 116.317 114.554 -0.005 0.000 2.824 282 T HA 0.727 5.111 4.350 0.057 0.000 0.282 282 T C -0.480 174.118 174.700 -0.169 0.000 0.993 282 T CA -0.372 61.715 62.100 -0.020 0.000 0.967 282 T CB 1.502 70.336 68.868 -0.056 0.000 0.960 282 T HN 0.907 nan 8.240 nan 0.000 0.441 283 S N 2.355 117.971 115.700 -0.139 0.000 2.614 283 S HA 0.397 4.901 4.470 0.057 0.000 0.288 283 S C -0.842 173.661 174.600 -0.161 0.000 1.137 283 S CA -0.826 57.033 58.200 -0.567 0.000 0.992 283 S CB 0.690 63.234 63.200 -1.093 0.000 1.026 283 S HN 0.835 nan 8.310 nan 0.000 0.486 284 W N 3.626 124.982 121.300 0.093 0.000 6.111 284 W HA -0.245 4.450 4.660 0.057 0.000 0.409 284 W C -0.412 176.383 176.519 0.460 0.000 1.586 284 W CA 0.057 57.562 57.345 0.265 0.000 1.027 284 W CB -2.803 26.801 29.460 0.240 0.000 2.784 284 W HN 0.964 nan 8.180 nan 0.000 1.485 285 F N -3.061 116.979 119.950 0.151 0.000 2.825 285 F HA -0.321 4.241 4.527 0.058 0.000 0.358 285 F C 1.210 177.055 175.800 0.076 0.000 0.639 285 F CA 2.011 60.069 58.000 0.096 0.000 1.153 285 F CB -1.726 37.332 39.000 0.096 0.000 1.610 285 F HN 0.203 nan 8.300 nan 0.000 0.305 286 Q N 0.923 120.880 119.800 0.262 0.000 2.312 286 Q HA 0.492 4.866 4.340 0.057 0.000 0.263 286 Q C -0.120 175.876 176.000 -0.007 0.000 0.995 286 Q CA -1.122 54.737 55.803 0.093 0.000 0.853 286 Q CB 2.135 30.925 28.738 0.086 0.000 1.300 286 Q HN 0.295 nan 8.270 nan 0.000 0.448 287 K N 1.302 121.601 120.400 -0.168 0.000 2.156 287 K HA 0.477 4.832 4.320 0.057 0.000 0.271 287 K C -1.210 175.160 176.600 -0.383 0.000 0.995 287 K CA -0.518 55.686 56.287 -0.138 0.000 0.890 287 K CB 0.928 33.370 32.500 -0.096 0.000 1.073 287 K HN 0.416 nan 8.250 nan 0.000 0.454 288 Y N 0.394 120.593 120.300 -0.168 0.000 2.425 288 Y HA 0.289 4.873 4.550 0.057 0.000 0.344 288 Y C -0.236 175.413 175.900 -0.417 0.000 0.969 288 Y CA -0.814 57.098 58.100 -0.314 0.000 1.052 288 Y CB 2.647 40.913 38.460 -0.324 0.000 1.215 288 Y HN 0.560 nan 8.280 nan 0.000 0.451 289 T N 3.346 117.600 114.554 -0.500 0.000 2.823 289 T HA 0.625 5.009 4.350 0.057 0.000 0.279 289 T C -1.303 172.849 174.700 -0.913 0.000 0.998 289 T CA -0.736 61.047 62.100 -0.528 0.000 0.994 289 T CB 0.533 69.206 68.868 -0.325 0.000 0.960 289 T HN 0.387 nan 8.240 nan 0.000 0.448 290 Y N 1.564 121.439 120.300 -0.709 0.000 2.609 290 Y HA 0.488 5.072 4.550 0.056 0.000 0.342 290 Y C 0.660 176.160 175.900 -0.665 0.000 1.058 290 Y CA -1.226 56.427 58.100 -0.744 0.000 1.055 290 Y CB 1.600 39.388 38.460 -1.119 0.000 1.292 290 Y HN 0.650 nan 8.280 nan 0.000 0.476 291 N N -0.290 118.347 118.700 -0.105 0.000 2.547 291 N HA 0.146 4.920 4.740 0.057 0.000 0.285 291 N C -1.541 174.019 175.510 0.084 0.000 1.600 291 N CA -0.186 52.862 53.050 -0.004 0.000 0.872 291 N CB 0.506 38.979 38.487 -0.024 0.000 1.412 291 N HN 0.597 nan 8.380 nan 0.000 0.489 292 D N -0.095 120.450 120.400 0.241 0.000 2.527 292 D HA 0.227 4.902 4.640 0.057 0.000 0.233 292 D C 0.149 176.629 176.300 0.299 0.000 1.063 292 D CA -0.428 53.696 54.000 0.207 0.000 0.880 292 D CB 1.672 42.597 40.800 0.208 0.000 1.457 292 D HN -0.017 nan 8.370 nan 0.000 0.475 293 Y N 0.332 120.819 120.300 0.311 0.000 2.475 293 Y HA 0.036 4.622 4.550 0.059 0.000 0.289 293 Y C 1.474 177.448 175.900 0.124 0.000 1.121 293 Y CA 0.426 58.660 58.100 0.224 0.000 1.257 293 Y CB 0.615 39.243 38.460 0.280 0.000 1.026 293 Y HN 0.188 nan 8.280 nan 0.000 0.555 294 S N -1.146 114.719 115.700 0.274 0.000 2.636 294 S HA 0.101 4.606 4.470 0.057 0.000 0.266 294 S C -0.460 174.147 174.600 0.012 0.000 1.147 294 S CA -0.341 57.930 58.200 0.118 0.000 0.815 294 S CB 0.586 63.793 63.200 0.012 0.000 1.119 294 S HN 0.287 nan 8.310 nan 0.000 0.470 295 D N 0.335 120.648 120.400 -0.144 0.000 2.347 295 D HA 0.033 4.708 4.640 0.057 0.000 0.213 295 D C 0.306 176.498 176.300 -0.181 0.000 0.985 295 D CA 0.741 54.600 54.000 -0.235 0.000 0.879 295 D CB -0.342 40.237 40.800 -0.367 0.000 0.919 295 D HN 0.551 nan 8.370 nan 0.000 0.526 296 H N -0.742 118.270 119.070 -0.095 0.000 2.533 296 H HA 0.272 4.861 4.556 0.055 0.000 0.343 296 H C -0.613 174.713 175.328 -0.003 0.000 1.160 296 H CA -0.643 55.384 56.048 -0.036 0.000 1.218 296 H CB 1.320 31.123 29.762 0.067 0.000 1.566 296 H HN -0.012 nan 8.280 nan 0.000 0.522 297 Y N 1.766 122.159 120.300 0.154 0.000 2.376 297 Y HA 0.185 4.777 4.550 0.069 0.000 0.325 297 Y C -1.747 174.052 175.900 -0.169 0.000 1.199 297 Y CA -2.088 55.992 58.100 -0.034 0.000 1.206 297 Y CB 1.349 39.766 38.460 -0.071 0.000 1.229 297 Y HN 0.443 nan 8.280 nan 0.000 0.480 298 P HA 0.155 nan 4.420 nan 0.000 0.281 298 P C -1.160 176.060 177.300 -0.132 0.000 1.249 298 P CA -0.231 62.610 63.100 -0.430 0.000 0.810 298 P CB 1.932 33.181 31.700 -0.750 0.000 1.008 299 V N 2.144 122.030 119.914 -0.046 0.000 2.448 299 V HA 0.294 4.449 4.120 0.057 0.000 0.295 299 V C 0.328 176.445 176.094 0.039 0.000 1.025 299 V CA -0.474 61.832 62.300 0.009 0.000 0.859 299 V CB 1.295 33.135 31.823 0.027 0.000 0.988 299 V HN 0.581 nan 8.190 nan 0.000 0.431 300 E N 3.447 123.679 120.200 0.053 0.000 2.113 300 E HA 0.685 5.070 4.350 0.057 0.000 0.273 300 E C -0.493 176.150 176.600 0.072 0.000 0.924 300 E CA -0.524 55.914 56.400 0.064 0.000 0.764 300 E CB 1.490 31.230 29.700 0.066 0.000 1.104 300 E HN 0.842 nan 8.360 nan 0.000 0.406 301 A N 3.630 126.490 122.820 0.066 0.000 2.305 301 A HA 0.525 4.880 4.320 0.057 0.000 0.322 301 A C -0.464 177.148 177.584 0.046 0.000 1.187 301 A CA -0.526 51.544 52.037 0.054 0.000 0.825 301 A CB 1.545 20.576 19.000 0.053 0.000 1.164 301 A HN 0.567 nan 8.150 nan 0.000 0.498 302 T N 2.688 117.267 114.554 0.042 0.000 2.791 302 T HA 0.541 4.926 4.350 0.057 0.000 0.288 302 T C -0.744 173.975 174.700 0.032 0.000 0.999 302 T CA 0.091 62.231 62.100 0.067 0.000 0.952 302 T CB 0.266 69.221 68.868 0.145 0.000 0.938 302 T HN 0.374 nan 8.240 nan 0.000 0.444 303 I N 2.504 123.073 120.570 -0.001 0.000 2.382 303 I HA 0.358 4.562 4.170 0.057 0.000 0.286 303 I C 0.444 176.517 176.117 -0.073 0.000 1.002 303 I CA -0.426 60.836 61.300 -0.064 0.000 1.135 303 I CB 1.918 39.830 38.000 -0.145 0.000 1.288 303 I HN 0.482 nan 8.210 nan 0.000 0.448 304 S N 7.284 122.989 115.700 0.008 0.000 2.474 304 S HA 0.630 5.134 4.470 0.057 0.000 0.276 304 S C -0.043 174.488 174.600 -0.115 0.000 1.227 304 S CA -0.383 57.820 58.200 0.005 0.000 1.050 304 S CB 0.139 63.411 63.200 0.120 0.000 0.939 304 S HN 0.492 nan 8.310 nan 0.000 0.490 305 M N 0.000 119.506 119.600 -0.156 0.000 2.572 305 M HA 0.000 4.514 4.480 0.057 0.000 0.227 305 M CA 0.000 55.200 55.300 -0.167 0.000 0.988 305 M CB 0.000 32.421 32.600 -0.298 0.000 1.302 305 M HN 0.000 nan 8.290 nan 0.000 0.411