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 2dds_1_A DATA FIRST_RESID 7 DATA SEQUENCE NDTLKVMTHN VYMLSTNLYP NWGQTERADL IGAADYIKNQ DVVILNEVFD DATA SEQUENCE NSASDRLLGN LKKEYPNQTA VLGRSSGSEW DKTLGNYSSS TPEDGGVAIV DATA SEQUENCE SKWPIAEKIQ YVFAKGcGPD NLSNKGFVYT KIKKNDRFVH VIGTHLQAED DATA SEQUENCE SMcGKTSPAS 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 0.000 175.508 175.510 -0.004 0.000 1.280 7 N CA 0.000 53.058 53.050 0.013 0.000 0.885 7 N CB 0.000 38.510 38.487 0.038 0.000 1.341 8 D N -1.001 119.384 120.400 -0.025 0.000 3.041 8 D HA -0.131 4.507 4.640 -0.004 0.000 0.220 8 D C -1.080 175.196 176.300 -0.041 0.000 1.157 8 D CA 1.876 55.858 54.000 -0.030 0.000 0.876 8 D CB -1.583 39.212 40.800 -0.008 0.000 1.107 8 D HN 0.526 nan 8.370 nan 0.000 0.422 9 T N 0.115 114.645 114.554 -0.039 0.000 2.921 9 T HA 0.585 4.933 4.350 -0.004 0.000 0.297 9 T C -0.922 173.755 174.700 -0.038 0.000 1.013 9 T CA -0.654 61.428 62.100 -0.031 0.000 0.990 9 T CB 1.973 70.846 68.868 0.010 0.000 1.023 9 T HN 0.097 nan 8.240 nan 0.000 0.447 10 L N 3.589 124.771 121.223 -0.067 0.000 2.313 10 L HA 0.639 4.976 4.340 -0.004 0.000 0.283 10 L C -0.856 176.015 176.870 0.002 0.000 1.013 10 L CA -0.389 54.419 54.840 -0.052 0.000 0.816 10 L CB 0.828 42.810 42.059 -0.128 0.000 1.236 10 L HN 0.309 nan 8.230 nan 0.000 0.419 11 K N 5.160 125.592 120.400 0.054 0.000 2.367 11 K HA 0.590 4.908 4.320 -0.004 0.000 0.263 11 K C -1.395 175.246 176.600 0.069 0.000 1.000 11 K CA -0.465 55.863 56.287 0.068 0.000 0.891 11 K CB 1.966 34.523 32.500 0.094 0.000 1.117 11 K HN 0.428 nan 8.250 nan 0.000 0.443 12 V N 3.951 123.893 119.914 0.048 0.000 2.656 12 V HA 0.517 4.635 4.120 -0.004 0.000 0.307 12 V C -0.260 175.855 176.094 0.035 0.000 1.051 12 V CA -0.944 61.379 62.300 0.037 0.000 0.893 12 V CB 2.112 33.956 31.823 0.036 0.000 0.999 12 V HN 0.760 nan 8.190 nan 0.000 0.426 13 M N 3.196 122.805 119.600 0.015 0.000 2.530 13 M HA 0.727 5.204 4.480 -0.004 0.000 0.307 13 M C -0.912 175.403 176.300 0.025 0.000 1.161 13 M CA -0.091 55.224 55.300 0.025 0.000 0.903 13 M CB 2.440 35.053 32.600 0.021 0.000 1.711 13 M HN 0.735 nan 8.290 nan 0.000 0.451 14 T N 2.288 116.872 114.554 0.050 0.000 2.893 14 T HA 0.480 4.828 4.350 -0.004 0.000 0.293 14 T C -2.066 172.705 174.700 0.118 0.000 1.027 14 T CA -0.320 61.816 62.100 0.060 0.000 0.988 14 T CB 0.900 69.802 68.868 0.057 0.000 1.043 14 T HN 0.871 nan 8.240 nan 0.000 0.461 15 H N 3.971 123.027 119.070 -0.024 0.000 3.083 15 H HA 0.317 4.855 4.556 -0.030 0.000 0.339 15 H C -0.960 174.309 175.328 -0.098 0.000 1.020 15 H CA -0.845 55.192 56.048 -0.018 0.000 1.360 15 H CB 1.095 30.897 29.762 0.068 0.000 1.811 15 H HN 0.525 nan 8.280 nan 0.000 0.493 16 N N 4.471 123.118 118.700 -0.087 0.000 2.401 16 N HA -0.001 4.737 4.740 -0.004 0.000 0.255 16 N C 0.856 176.114 175.510 -0.419 0.000 1.110 16 N CA 0.043 52.871 53.050 -0.370 0.000 0.949 16 N CB 1.283 39.343 38.487 -0.711 0.000 1.110 16 N HN 0.508 nan 8.380 nan 0.000 0.490 17 V N 2.659 122.332 119.914 -0.401 0.000 3.633 17 V HA 0.155 4.272 4.120 -0.004 0.000 0.283 17 V C 0.447 176.473 176.094 -0.113 0.000 1.305 17 V CA -0.335 61.744 62.300 -0.368 0.000 1.153 17 V CB -1.846 29.800 31.823 -0.295 0.000 0.950 17 V HN 0.677 nan 8.190 nan 0.000 0.432 18 Y N 0.952 121.103 120.300 -0.248 0.000 3.027 18 Y HA -0.269 4.273 4.550 -0.014 0.000 0.195 18 Y C 0.299 176.103 175.900 -0.159 0.000 1.381 18 Y CA 0.405 58.392 58.100 -0.188 0.000 1.015 18 Y CB -1.413 36.919 38.460 -0.213 0.000 1.329 18 Y HN 0.519 nan 8.280 nan 0.000 0.462 19 M N 3.760 123.242 119.600 -0.196 0.000 2.986 19 M HA 0.285 4.763 4.480 -0.004 0.000 0.241 19 M C -0.191 176.087 176.300 -0.037 0.000 1.191 19 M CA -0.264 54.937 55.300 -0.164 0.000 1.143 19 M CB 0.134 32.668 32.600 -0.110 0.000 1.242 19 M HN 0.181 nan 8.290 nan 0.000 0.543 20 L N 0.293 121.420 121.223 -0.161 0.000 2.473 20 L HA 0.150 4.488 4.340 -0.004 0.000 0.268 20 L C 1.154 178.086 176.870 0.103 0.000 1.215 20 L CA -0.066 54.781 54.840 0.012 0.000 0.823 20 L CB 0.580 42.512 42.059 -0.212 0.000 1.099 20 L HN 0.464 nan 8.230 nan 0.000 0.483 21 S N -0.035 115.751 115.700 0.143 0.000 2.537 21 S HA -0.015 4.453 4.470 -0.004 0.000 0.286 21 S C 1.287 175.968 174.600 0.136 0.000 1.299 21 S CA -0.200 58.073 58.200 0.121 0.000 1.067 21 S CB 0.620 63.868 63.200 0.081 0.000 0.864 21 S HN 0.759 nan 8.310 nan 0.000 0.494 22 T N 2.391 117.000 114.554 0.091 0.000 3.113 22 T HA -0.015 4.333 4.350 -0.004 0.000 0.263 22 T C 1.189 175.915 174.700 0.042 0.000 1.143 22 T CA 1.134 63.280 62.100 0.077 0.000 1.090 22 T CB -0.619 68.275 68.868 0.043 0.000 0.922 22 T HN 0.748 nan 8.240 nan 0.000 0.521 23 N N 0.409 119.130 118.700 0.035 0.000 2.409 23 N HA 0.233 4.971 4.740 -0.004 0.000 0.179 23 N C 1.449 176.946 175.510 -0.022 0.000 1.032 23 N CA 0.459 53.512 53.050 0.005 0.000 0.898 23 N CB -0.021 38.471 38.487 0.007 0.000 0.971 23 N HN 0.347 nan 8.380 nan 0.000 0.441 24 L N -1.369 119.845 121.223 -0.014 0.000 2.500 24 L HA 0.165 4.503 4.340 -0.004 0.000 0.219 24 L C -0.360 176.288 176.870 -0.368 0.000 1.057 24 L CA 0.333 55.084 54.840 -0.147 0.000 0.854 24 L CB 0.446 42.462 42.059 -0.073 0.000 1.078 24 L HN 0.113 nan 8.230 nan 0.000 0.480 25 Y N -0.391 119.946 120.300 0.061 0.000 2.662 25 Y HA 0.288 4.838 4.550 0.001 0.000 0.358 25 Y C -1.861 174.058 175.900 0.031 0.000 1.041 25 Y CA -1.868 56.288 58.100 0.093 0.000 1.184 25 Y CB 0.532 39.141 38.460 0.248 0.000 1.114 25 Y HN -0.092 nan 8.280 nan 0.000 0.650 26 P HA -0.144 nan 4.420 nan 0.000 0.216 26 P C -0.276 176.997 177.300 -0.046 0.000 1.150 26 P CA 1.604 64.683 63.100 -0.035 0.000 0.843 26 P CB 0.246 31.875 31.700 -0.118 0.000 0.787 27 N N -2.074 116.554 118.700 -0.119 0.000 2.761 27 N HA 0.173 4.911 4.740 -0.004 0.000 0.317 27 N C -0.470 174.926 175.510 -0.189 0.000 1.546 27 N CA -0.240 52.714 53.050 -0.160 0.000 1.015 27 N CB -0.379 37.940 38.487 -0.280 0.000 1.343 27 N HN 0.183 nan 8.380 nan 0.000 0.504 28 W N -0.054 121.278 121.300 0.054 0.000 2.966 28 W HA 0.282 4.948 4.660 0.010 0.000 0.406 28 W C 1.082 177.598 176.519 -0.004 0.000 1.027 28 W CA -0.728 56.655 57.345 0.063 0.000 1.930 28 W CB 0.812 30.248 29.460 -0.040 0.000 1.144 28 W HN 0.334 nan 8.180 nan 0.000 0.626 29 G N 1.522 110.447 108.800 0.208 0.000 2.283 29 G HA2 -0.436 3.522 3.960 -0.004 0.000 0.280 29 G HA3 -0.436 3.522 3.960 -0.004 0.000 0.280 29 G C 0.819 175.618 174.900 -0.168 0.000 1.029 29 G CA 0.870 45.960 45.100 -0.016 0.000 0.840 29 G HN 0.340 nan 8.290 nan 0.000 0.505 30 Q N -0.589 119.179 119.800 -0.055 0.000 2.077 30 Q HA -0.072 4.266 4.340 -0.004 0.000 0.206 30 Q C 2.862 178.809 176.000 -0.089 0.000 0.989 30 Q CA 2.522 58.276 55.803 -0.082 0.000 0.853 30 Q CB -0.520 28.202 28.738 -0.028 0.000 0.907 30 Q HN 0.553 nan 8.270 nan 0.000 0.418 31 T N 0.329 114.850 114.554 -0.056 0.000 2.674 31 T HA -0.208 4.140 4.350 -0.004 0.000 0.265 31 T C 1.676 176.338 174.700 -0.064 0.000 1.039 31 T CA 1.531 63.605 62.100 -0.045 0.000 1.150 31 T CB -0.263 68.592 68.868 -0.021 0.000 0.864 31 T HN 0.415 nan 8.240 nan 0.000 0.427 32 E N 0.714 120.863 120.200 -0.086 0.000 2.077 32 E HA -0.132 4.216 4.350 -0.004 0.000 0.193 32 E C 2.357 178.864 176.600 -0.154 0.000 0.989 32 E CA 0.918 57.261 56.400 -0.095 0.000 0.800 32 E CB 0.031 29.684 29.700 -0.077 0.000 0.746 32 E HN 0.348 nan 8.360 nan 0.000 0.452 33 R N -0.241 120.096 120.500 -0.271 0.000 2.189 33 R HA -0.019 4.319 4.340 -0.004 0.000 0.223 33 R C 2.263 178.522 176.300 -0.069 0.000 1.092 33 R CA 0.686 56.644 56.100 -0.237 0.000 0.989 33 R CB -0.102 29.981 30.300 -0.360 0.000 0.876 33 R HN 0.160 nan 8.270 nan 0.000 0.457 34 A N 1.356 124.134 122.820 -0.071 0.000 1.933 34 A HA -0.179 4.139 4.320 -0.004 0.000 0.218 34 A C 1.404 178.981 177.584 -0.011 0.000 1.175 34 A CA 1.630 53.645 52.037 -0.036 0.000 0.628 34 A CB -0.175 18.802 19.000 -0.038 0.000 0.814 34 A HN 0.124 nan 8.150 nan 0.000 0.444 35 D N -0.064 120.330 120.400 -0.009 0.000 2.137 35 D HA -0.032 4.606 4.640 -0.004 0.000 0.202 35 D C 2.025 178.355 176.300 0.050 0.000 0.970 35 D CA 0.809 54.816 54.000 0.013 0.000 0.837 35 D CB -0.305 40.502 40.800 0.010 0.000 0.981 35 D HN 0.423 nan 8.370 nan 0.000 0.475 36 L N 0.455 121.724 121.223 0.077 0.000 2.017 36 L HA -0.125 4.213 4.340 -0.004 0.000 0.208 36 L C 2.513 179.555 176.870 0.286 0.000 1.073 36 L CA 0.840 55.800 54.840 0.199 0.000 0.745 36 L CB -0.354 41.823 42.059 0.197 0.000 0.894 36 L HN 0.016 nan 8.230 nan 0.000 0.432 37 I N -0.068 120.632 120.570 0.216 0.000 2.179 37 I HA -0.199 3.968 4.170 -0.004 0.000 0.242 37 I C 2.644 178.726 176.117 -0.058 0.000 1.088 37 I CA 1.435 62.767 61.300 0.054 0.000 1.357 37 I CB -0.874 37.164 38.000 0.063 0.000 1.051 37 I HN 0.278 nan 8.210 nan 0.000 0.409 38 G N 0.376 109.168 108.800 -0.014 0.000 2.462 38 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.220 38 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.220 38 G C 1.563 176.443 174.900 -0.033 0.000 1.121 38 G CA 0.893 45.976 45.100 -0.028 0.000 0.758 38 G HN 0.522 nan 8.290 nan 0.000 0.559 39 A N -0.366 122.452 122.820 -0.004 0.000 2.348 39 A HA 0.764 5.082 4.320 -0.004 0.000 0.224 39 A C 1.409 178.995 177.584 0.003 0.000 1.227 39 A CA 0.803 52.843 52.037 0.004 0.000 0.885 39 A CB -0.010 19.013 19.000 0.039 0.000 0.933 39 A HN 0.707 nan 8.150 nan 0.000 0.506 40 A N 0.288 123.086 122.820 -0.037 0.000 2.445 40 A HA 0.337 4.655 4.320 -0.004 0.000 0.242 40 A C 0.587 178.090 177.584 -0.136 0.000 1.075 40 A CA 0.119 52.123 52.037 -0.054 0.000 0.777 40 A CB 0.189 19.022 19.000 -0.277 0.000 1.013 40 A HN 0.273 nan 8.150 nan 0.000 0.493 41 D N 0.291 120.688 120.400 -0.005 0.000 2.183 41 D HA -0.131 4.507 4.640 -0.004 0.000 0.203 41 D C 1.599 177.876 176.300 -0.038 0.000 0.969 41 D CA 2.118 56.113 54.000 -0.008 0.000 0.842 41 D CB -0.301 40.536 40.800 0.061 0.000 0.957 41 D HN 0.849 nan 8.370 nan 0.000 0.484 42 Y N 0.311 120.591 120.300 -0.033 0.000 2.333 42 Y HA -0.030 4.509 4.550 -0.019 0.000 0.290 42 Y C 1.881 177.753 175.900 -0.047 0.000 1.144 42 Y CA 0.713 58.783 58.100 -0.050 0.000 1.228 42 Y CB -0.624 37.782 38.460 -0.090 0.000 0.985 42 Y HN -0.043 nan 8.280 nan 0.000 0.542 43 I N 0.373 120.416 120.570 -0.879 0.000 3.793 43 I HA 0.046 4.214 4.170 -0.004 0.000 0.315 43 I C 0.382 176.433 176.117 -0.111 0.000 1.275 43 I CA 0.043 61.006 61.300 -0.563 0.000 1.214 43 I CB -0.174 37.364 38.000 -0.769 0.000 1.018 43 I HN 0.129 nan 8.210 nan 0.000 0.439 44 K N 1.072 121.425 120.400 -0.079 0.000 2.098 44 K HA 0.227 4.545 4.320 -0.004 0.000 0.244 44 K C 0.404 177.041 176.600 0.062 0.000 1.014 44 K CA -0.543 55.752 56.287 0.013 0.000 0.917 44 K CB 0.350 32.818 32.500 -0.053 0.000 1.072 44 K HN 0.066 nan 8.250 nan 0.000 0.477 45 N N 0.713 119.435 118.700 0.036 0.000 2.741 45 N HA -0.167 4.571 4.740 -0.004 0.000 0.250 45 N C -0.788 174.794 175.510 0.120 0.000 1.115 45 N CA 1.022 54.099 53.050 0.045 0.000 0.724 45 N CB -0.766 37.737 38.487 0.027 0.000 1.090 45 N HN 0.533 nan 8.380 nan 0.000 0.558 46 Q N 0.078 120.021 119.800 0.239 0.000 2.195 46 Q HA 0.325 4.663 4.340 -0.004 0.000 0.250 46 Q C 1.012 177.197 176.000 0.307 0.000 0.988 46 Q CA -0.405 55.529 55.803 0.218 0.000 0.911 46 Q CB 1.008 29.820 28.738 0.123 0.000 1.258 46 Q HN 0.002 nan 8.270 nan 0.000 0.475 47 D N -0.554 120.001 120.400 0.258 0.000 2.259 47 D HA 0.102 4.740 4.640 -0.004 0.000 0.216 47 D C 0.039 176.522 176.300 0.305 0.000 0.961 47 D CA 0.847 55.078 54.000 0.385 0.000 0.878 47 D CB 0.930 41.963 40.800 0.389 0.000 1.009 47 D HN 0.128 nan 8.370 nan 0.000 0.490 48 V N 0.933 120.923 119.914 0.127 0.000 2.888 48 V HA 0.387 4.505 4.120 -0.004 0.000 0.309 48 V C -0.524 175.500 176.094 -0.117 0.000 1.114 48 V CA -0.855 61.451 62.300 0.009 0.000 0.940 48 V CB 3.009 34.859 31.823 0.046 0.000 1.021 48 V HN -0.266 nan 8.190 nan 0.000 0.426 49 V N 4.943 124.717 119.914 -0.232 0.000 2.531 49 V HA 0.544 4.662 4.120 -0.004 0.000 0.301 49 V C -0.434 175.584 176.094 -0.128 0.000 1.034 49 V CA -0.419 61.745 62.300 -0.227 0.000 0.865 49 V CB 1.941 33.506 31.823 -0.429 0.000 0.995 49 V HN 0.706 nan 8.190 nan 0.000 0.424 50 I N 5.611 126.147 120.570 -0.056 0.000 2.331 50 I HA 0.458 4.626 4.170 -0.004 0.000 0.292 50 I C -0.590 175.510 176.117 -0.029 0.000 0.998 50 I CA -0.328 60.957 61.300 -0.024 0.000 1.267 50 I CB 1.380 39.387 38.000 0.013 0.000 1.386 50 I HN 0.354 nan 8.210 nan 0.000 0.476 51 L N 6.773 127.966 121.223 -0.049 0.000 2.346 51 L HA 0.512 4.850 4.340 -0.004 0.000 0.276 51 L C -0.478 176.314 176.870 -0.129 0.000 1.006 51 L CA -0.492 54.298 54.840 -0.082 0.000 0.817 51 L CB 1.633 43.636 42.059 -0.094 0.000 1.272 51 L HN 0.614 nan 8.230 nan 0.000 0.421 52 N N 1.411 119.985 118.700 -0.210 0.000 2.292 52 N HA 0.306 5.044 4.740 -0.004 0.000 0.303 52 N C -0.771 174.478 175.510 -0.435 0.000 1.140 52 N CA -0.787 52.066 53.050 -0.329 0.000 0.788 52 N CB 1.653 39.857 38.487 -0.472 0.000 1.361 52 N HN 0.600 nan 8.380 nan 0.000 0.489 53 E N -0.650 119.177 120.200 -0.622 0.000 2.637 53 E HA -0.160 4.187 4.350 -0.004 0.000 0.265 53 E C -0.226 175.943 176.600 -0.718 0.000 1.073 53 E CA 0.180 56.019 56.400 -0.935 0.000 0.778 53 E CB -1.387 28.082 29.700 -0.385 0.000 1.362 53 E HN 0.420 nan 8.360 nan 0.000 0.413 54 V N -2.067 117.512 119.914 -0.558 0.000 2.052 54 V HA 0.198 4.316 4.120 -0.004 0.000 0.281 54 V C 1.253 177.224 176.094 -0.204 0.000 1.668 54 V CA 0.011 62.143 62.300 -0.280 0.000 1.621 54 V CB -1.189 30.533 31.823 -0.168 0.000 1.488 54 V HN 0.190 nan 8.190 nan 0.000 0.513 55 F N 0.526 120.465 119.950 -0.019 0.000 2.098 55 F HA 0.054 4.599 4.527 0.031 0.000 0.294 55 F C 1.689 177.488 175.800 -0.001 0.000 1.107 55 F CA 0.787 58.785 58.000 -0.002 0.000 1.234 55 F CB 0.004 39.002 39.000 -0.003 0.000 1.002 55 F HN 0.446 nan 8.300 nan 0.000 0.472 56 D N 0.773 121.283 120.400 0.184 0.000 2.472 56 D HA -0.057 4.581 4.640 -0.004 0.000 0.248 56 D C 0.855 177.196 176.300 0.067 0.000 1.174 56 D CA 0.165 54.226 54.000 0.102 0.000 0.883 56 D CB 0.391 41.227 40.800 0.059 0.000 1.149 56 D HN -0.017 nan 8.370 nan 0.000 0.488 57 N N 1.763 120.501 118.700 0.065 0.000 2.084 57 N HA -0.152 4.586 4.740 -0.004 0.000 0.190 57 N C 1.581 177.107 175.510 0.027 0.000 1.030 57 N CA 0.941 54.020 53.050 0.048 0.000 0.849 57 N CB -0.269 38.246 38.487 0.047 0.000 1.012 57 N HN 0.289 nan 8.380 nan 0.000 0.423 58 S N 0.536 116.249 115.700 0.022 0.000 2.356 58 S HA -0.028 4.440 4.470 -0.004 0.000 0.223 58 S C 2.057 176.659 174.600 0.002 0.000 1.032 58 S CA 1.165 59.371 58.200 0.010 0.000 1.005 58 S CB -0.400 62.806 63.200 0.009 0.000 0.867 58 S HN 0.517 nan 8.310 nan 0.000 0.449 59 A N 1.682 124.502 122.820 0.000 0.000 1.930 59 A HA -0.074 4.244 4.320 -0.004 0.000 0.217 59 A C 2.347 179.919 177.584 -0.021 0.000 1.175 59 A CA 1.850 53.878 52.037 -0.014 0.000 0.627 59 A CB -0.858 18.129 19.000 -0.021 0.000 0.815 59 A HN 0.611 nan 8.150 nan 0.000 0.443 60 S N 0.245 115.936 115.700 -0.015 0.000 2.368 60 S HA -0.172 4.296 4.470 -0.004 0.000 0.224 60 S C 1.407 175.995 174.600 -0.020 0.000 1.029 60 S CA 1.419 59.603 58.200 -0.025 0.000 0.988 60 S CB -0.520 62.668 63.200 -0.020 0.000 0.838 60 S HN 0.465 nan 8.310 nan 0.000 0.462 61 D N 1.489 121.883 120.400 -0.010 0.000 2.178 61 D HA -0.024 4.614 4.640 -0.004 0.000 0.202 61 D C 2.076 178.368 176.300 -0.014 0.000 0.974 61 D CA 0.873 54.867 54.000 -0.011 0.000 0.841 61 D CB -0.340 40.457 40.800 -0.005 0.000 0.953 61 D HN 0.511 nan 8.370 nan 0.000 0.478 62 R N 0.126 120.618 120.500 -0.014 0.000 2.075 62 R HA -0.101 4.236 4.340 -0.004 0.000 0.232 62 R C 2.189 178.479 176.300 -0.017 0.000 1.126 62 R CA 0.718 56.809 56.100 -0.014 0.000 0.963 62 R CB -0.322 29.970 30.300 -0.014 0.000 0.858 62 R HN 0.113 nan 8.270 nan 0.000 0.435 63 L N 1.091 122.301 121.223 -0.022 0.000 1.994 63 L HA -0.122 4.216 4.340 -0.004 0.000 0.208 63 L C 1.958 178.816 176.870 -0.020 0.000 1.071 63 L CA 1.709 56.534 54.840 -0.024 0.000 0.745 63 L CB -0.537 41.501 42.059 -0.036 0.000 0.892 63 L HN 0.251 nan 8.230 nan 0.000 0.431 64 L N -0.476 120.734 121.223 -0.022 0.000 2.079 64 L HA -0.161 4.177 4.340 -0.004 0.000 0.210 64 L C 2.520 179.384 176.870 -0.010 0.000 1.081 64 L CA 1.318 56.148 54.840 -0.018 0.000 0.752 64 L CB -1.406 40.638 42.059 -0.025 0.000 0.896 64 L HN 0.508 nan 8.230 nan 0.000 0.433 65 G N -0.283 108.509 108.800 -0.014 0.000 2.422 65 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.218 65 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.218 65 G C 1.370 176.262 174.900 -0.013 0.000 1.146 65 G CA 0.569 45.660 45.100 -0.015 0.000 0.769 65 G HN 0.332 nan 8.290 nan 0.000 0.547 66 N N 0.383 119.077 118.700 -0.011 0.000 2.309 66 N HA 0.015 4.753 4.740 -0.004 0.000 0.182 66 N C 1.969 177.476 175.510 -0.005 0.000 1.018 66 N CA 0.498 53.541 53.050 -0.011 0.000 0.876 66 N CB -0.083 38.398 38.487 -0.010 0.000 0.972 66 N HN 0.304 nan 8.380 nan 0.000 0.434 67 L N 0.113 121.346 121.223 0.017 0.000 2.592 67 L HA 0.111 4.449 4.340 -0.004 0.000 0.227 67 L C 2.017 178.927 176.870 0.067 0.000 1.127 67 L CA 0.096 54.982 54.840 0.077 0.000 0.884 67 L CB 0.037 42.168 42.059 0.120 0.000 1.065 67 L HN -0.080 nan 8.230 nan 0.000 0.457 68 K N 1.308 121.716 120.400 0.012 0.000 2.063 68 K HA -0.227 4.091 4.320 -0.004 0.000 0.208 68 K C 2.052 178.621 176.600 -0.052 0.000 1.048 68 K CA 1.451 57.732 56.287 -0.010 0.000 0.928 68 K CB 0.007 32.494 32.500 -0.022 0.000 0.713 68 K HN -0.081 nan 8.250 nan 0.000 0.442 69 K N 1.003 121.358 120.400 -0.075 0.000 2.009 69 K HA -0.191 4.127 4.320 -0.004 0.000 0.210 69 K C 2.035 178.520 176.600 -0.191 0.000 1.049 69 K CA 2.276 58.494 56.287 -0.114 0.000 0.929 69 K CB -0.310 32.127 32.500 -0.105 0.000 0.714 69 K HN 0.362 nan 8.250 nan 0.000 0.440 70 E N -1.787 118.242 120.200 -0.286 0.000 2.170 70 E HA -0.078 4.269 4.350 -0.004 0.000 0.191 70 E C -0.262 175.925 176.600 -0.688 0.000 0.981 70 E CA 0.453 56.523 56.400 -0.551 0.000 0.830 70 E CB 0.215 29.447 29.700 -0.780 0.000 0.775 70 E HN 0.343 nan 8.360 nan 0.000 0.470 71 Y N 0.380 120.619 120.300 -0.102 0.000 2.638 71 Y HA 0.285 4.848 4.550 0.021 0.000 0.367 71 Y C -1.982 173.869 175.900 -0.081 0.000 1.001 71 Y CA -2.491 55.553 58.100 -0.094 0.000 1.133 71 Y CB 1.226 39.642 38.460 -0.074 0.000 1.199 71 Y HN 0.110 nan 8.280 nan 0.000 0.642 72 P HA -0.125 nan 4.420 nan 0.000 0.222 72 P C -0.408 176.890 177.300 -0.005 0.000 1.147 72 P CA 1.010 64.099 63.100 -0.018 0.000 0.790 72 P CB 0.485 32.152 31.700 -0.055 0.000 0.780 73 N N 1.662 120.372 118.700 0.016 0.000 2.420 73 N HA 0.169 4.907 4.740 -0.004 0.000 0.249 73 N C 0.076 175.590 175.510 0.007 0.000 1.033 73 N CA 0.132 53.190 53.050 0.013 0.000 0.944 73 N CB 0.989 39.499 38.487 0.039 0.000 1.113 73 N HN 0.328 nan 8.380 nan 0.000 0.502 74 Q N 0.156 119.938 119.800 -0.031 0.000 2.421 74 Q HA 0.399 4.737 4.340 -0.004 0.000 0.280 74 Q C -0.177 175.752 176.000 -0.119 0.000 1.085 74 Q CA -0.957 54.813 55.803 -0.054 0.000 0.807 74 Q CB 2.167 30.877 28.738 -0.047 0.000 1.405 74 Q HN 0.557 nan 8.270 nan 0.000 0.419 75 T N -2.016 112.456 114.554 -0.136 0.000 2.912 75 T HA 0.789 5.137 4.350 -0.004 0.000 0.280 75 T C 0.238 174.765 174.700 -0.288 0.000 0.989 75 T CA -0.528 61.399 62.100 -0.289 0.000 0.995 75 T CB 1.283 70.041 68.868 -0.183 0.000 1.077 75 T HN 0.651 nan 8.240 nan 0.000 0.531 76 A N 0.973 123.471 122.820 -0.535 0.000 2.267 76 A HA 0.607 4.925 4.320 -0.004 0.000 0.271 76 A C 0.197 177.829 177.584 0.080 0.000 1.131 76 A CA -0.784 51.101 52.037 -0.253 0.000 0.818 76 A CB 0.003 18.789 19.000 -0.358 0.000 1.118 76 A HN 0.845 nan 8.150 nan 0.000 0.501 77 V N 1.280 121.296 119.914 0.171 0.000 2.461 77 V HA 0.165 4.282 4.120 -0.004 0.000 0.275 77 V C 0.393 176.693 176.094 0.344 0.000 1.047 77 V CA -0.401 62.027 62.300 0.214 0.000 0.955 77 V CB 0.717 32.607 31.823 0.112 0.000 0.988 77 V HN 0.777 nan 8.190 nan 0.000 0.471 78 L N 5.806 127.201 121.223 0.288 0.000 2.653 78 L HA 0.275 4.613 4.340 -0.004 0.000 0.288 78 L C 1.313 178.242 176.870 0.098 0.000 1.243 78 L CA 1.873 56.774 54.840 0.102 0.000 0.906 78 L CB -0.233 41.813 42.059 -0.020 0.000 1.154 78 L HN 1.050 nan 8.230 nan 0.000 0.498 79 G N 3.532 112.377 108.800 0.074 0.000 2.166 79 G HA2 -0.399 3.559 3.960 -0.004 0.000 0.260 79 G HA3 -0.399 3.559 3.960 -0.004 0.000 0.260 79 G C 1.232 176.277 174.900 0.242 0.000 0.986 79 G CA 0.810 46.026 45.100 0.195 0.000 0.683 79 G HN 0.853 nan 8.290 nan 0.000 0.527 80 R N 0.272 120.931 120.500 0.266 0.000 2.189 80 R HA 0.349 4.687 4.340 -0.004 0.000 0.203 80 R C 1.234 177.685 176.300 0.252 0.000 1.012 80 R CA 1.534 57.764 56.100 0.216 0.000 1.015 80 R CB 0.146 30.554 30.300 0.179 0.000 0.938 80 R HN 0.807 nan 8.270 nan 0.000 0.472 81 S N -1.711 114.183 115.700 0.323 0.000 2.656 81 S HA 0.303 4.770 4.470 -0.004 0.000 0.273 81 S C -0.517 174.167 174.600 0.141 0.000 1.168 81 S CA -0.464 57.891 58.200 0.258 0.000 0.817 81 S CB 1.754 65.065 63.200 0.184 0.000 1.146 81 S HN 0.074 nan 8.310 nan 0.000 0.475 82 S N -0.948 114.759 115.700 0.011 0.000 2.828 82 S HA 0.576 5.044 4.470 -0.004 0.000 0.240 82 S C 0.494 175.079 174.600 -0.025 0.000 0.912 82 S CA -0.299 57.786 58.200 -0.190 0.000 1.100 82 S CB -0.073 62.702 63.200 -0.708 0.000 1.271 82 S HN 1.286 nan 8.310 nan 0.000 0.476 83 G N 1.888 110.734 108.800 0.075 0.000 2.641 83 G HA2 0.460 4.418 3.960 -0.004 0.000 0.239 83 G HA3 0.460 4.418 3.960 -0.004 0.000 0.239 83 G C 0.954 175.887 174.900 0.056 0.000 1.402 83 G CA -0.053 45.074 45.100 0.043 0.000 1.046 83 G HN 0.700 nan 8.290 nan 0.000 0.565 84 S N -0.171 115.541 115.700 0.021 0.000 2.547 84 S HA -0.099 4.369 4.470 -0.004 0.000 0.235 84 S C 1.675 176.262 174.600 -0.021 0.000 0.980 84 S CA 1.537 59.745 58.200 0.013 0.000 0.941 84 S CB -0.192 63.008 63.200 0.000 0.000 0.763 84 S HN 0.688 nan 8.310 nan 0.000 0.532 85 E N 0.165 120.318 120.200 -0.079 0.000 2.418 85 E HA -0.079 4.268 4.350 -0.004 0.000 0.197 85 E C -0.486 175.875 176.600 -0.398 0.000 1.026 85 E CA 0.156 56.407 56.400 -0.249 0.000 0.862 85 E CB -0.335 29.166 29.700 -0.332 0.000 0.799 85 E HN 0.812 nan 8.360 nan 0.000 0.518 86 W N 0.966 122.245 121.300 -0.035 0.000 2.656 86 W HA 0.299 4.946 4.660 -0.021 0.000 0.327 86 W C 0.677 177.185 176.519 -0.018 0.000 1.041 86 W CA -0.963 56.362 57.345 -0.033 0.000 1.229 86 W CB 1.625 31.038 29.460 -0.078 0.000 1.397 86 W HN -0.232 nan 8.180 nan 0.000 0.479 87 D N 1.583 122.152 120.400 0.282 0.000 2.224 87 D HA -0.041 4.597 4.640 -0.004 0.000 0.205 87 D C 0.145 176.538 176.300 0.156 0.000 0.965 87 D CA 1.401 55.509 54.000 0.180 0.000 0.852 87 D CB 0.480 41.387 40.800 0.178 0.000 0.947 87 D HN 0.296 nan 8.370 nan 0.000 0.494 88 K N -0.662 119.845 120.400 0.178 0.000 2.542 88 K HA 0.319 4.637 4.320 -0.004 0.000 0.259 88 K C -1.267 175.302 176.600 -0.051 0.000 0.932 88 K CA -0.416 55.914 56.287 0.071 0.000 0.820 88 K CB 2.651 35.206 32.500 0.092 0.000 1.345 88 K HN -0.294 nan 8.250 nan 0.000 0.432 89 T N 3.348 117.806 114.554 -0.160 0.000 2.864 89 T HA 0.432 4.780 4.350 -0.004 0.000 0.310 89 T C -0.417 174.100 174.700 -0.306 0.000 1.040 89 T CA -0.556 61.327 62.100 -0.362 0.000 0.977 89 T CB 0.154 68.744 68.868 -0.464 0.000 0.976 89 T HN 0.250 nan 8.240 nan 0.000 0.459 90 L N 2.124 123.125 121.223 -0.369 0.000 2.332 90 L HA 0.876 5.213 4.340 -0.004 0.000 0.269 90 L C 1.121 177.575 176.870 -0.694 0.000 1.016 90 L CA -0.831 53.761 54.840 -0.414 0.000 0.809 90 L CB 1.175 43.066 42.059 -0.280 0.000 1.280 90 L HN 0.838 nan 8.230 nan 0.000 0.447 91 G N 0.792 109.138 108.800 -0.756 0.000 2.632 91 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.224 91 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.224 91 G C -0.080 174.617 174.900 -0.337 0.000 1.341 91 G CA 0.123 44.767 45.100 -0.760 0.000 0.880 91 G HN 0.871 nan 8.290 nan 0.000 0.566 92 N N 0.146 118.699 118.700 -0.245 0.000 2.878 92 N HA 0.146 4.884 4.740 -0.004 0.000 0.282 92 N C 0.295 175.742 175.510 -0.106 0.000 1.284 92 N CA -0.230 52.745 53.050 -0.125 0.000 1.053 92 N CB -0.266 38.175 38.487 -0.077 0.000 1.382 92 N HN 0.539 nan 8.380 nan 0.000 0.529 93 Y N 1.052 121.223 120.300 -0.214 0.000 2.610 93 Y HA 0.018 4.563 4.550 -0.009 0.000 0.332 93 Y C -0.127 175.702 175.900 -0.119 0.000 1.201 93 Y CA 0.507 58.496 58.100 -0.185 0.000 1.465 93 Y CB 0.730 39.062 38.460 -0.213 0.000 1.283 93 Y HN -0.023 nan 8.280 nan 0.000 0.563 94 S N 3.150 118.328 115.700 -0.870 0.000 2.571 94 S HA 0.298 4.766 4.470 -0.004 0.000 0.284 94 S C 0.281 174.411 174.600 -0.782 0.000 1.128 94 S CA -0.202 57.654 58.200 -0.573 0.000 0.970 94 S CB 0.923 63.939 63.200 -0.307 0.000 1.039 94 S HN 0.846 nan 8.310 nan 0.000 0.485 95 S N 2.539 118.015 115.700 -0.374 0.000 2.562 95 S HA 0.000 4.468 4.470 -0.004 0.000 0.221 95 S C 1.245 175.773 174.600 -0.120 0.000 0.975 95 S CA 0.711 58.808 58.200 -0.171 0.000 0.918 95 S CB -0.302 62.934 63.200 0.059 0.000 0.772 95 S HN 0.916 nan 8.310 nan 0.000 0.531 96 S N 1.478 117.098 115.700 -0.134 0.000 2.572 96 S HA 0.169 4.637 4.470 -0.004 0.000 0.228 96 S C 0.680 175.223 174.600 -0.094 0.000 0.963 96 S CA -0.115 58.034 58.200 -0.086 0.000 0.939 96 S CB -0.790 62.373 63.200 -0.062 0.000 0.804 96 S HN 0.624 nan 8.310 nan 0.000 0.480 97 T N 0.198 114.671 114.554 -0.135 0.000 2.926 97 T HA 0.330 4.678 4.350 -0.004 0.000 0.307 97 T C -1.775 172.881 174.700 -0.075 0.000 1.059 97 T CA -1.044 60.988 62.100 -0.113 0.000 1.122 97 T CB 0.486 69.268 68.868 -0.144 0.000 0.972 97 T HN -0.045 nan 8.240 nan 0.000 0.545 98 P HA 0.122 nan 4.420 nan 0.000 0.221 98 P C 0.181 177.455 177.300 -0.043 0.000 1.150 98 P CA 0.944 64.016 63.100 -0.047 0.000 0.800 98 P CB 0.224 31.895 31.700 -0.048 0.000 0.787 99 E N -0.696 119.471 120.200 -0.054 0.000 2.429 99 E HA 0.289 4.637 4.350 -0.004 0.000 0.276 99 E C -1.343 175.265 176.600 0.014 0.000 0.953 99 E CA -1.018 55.362 56.400 -0.034 0.000 0.787 99 E CB 0.953 30.574 29.700 -0.133 0.000 1.307 99 E HN -0.149 nan 8.360 nan 0.000 0.458 100 D N 0.036 120.505 120.400 0.114 0.000 2.451 100 D HA 0.371 5.009 4.640 -0.004 0.000 0.259 100 D C 1.064 177.523 176.300 0.265 0.000 1.201 100 D CA -0.332 53.759 54.000 0.152 0.000 1.028 100 D CB 0.573 41.475 40.800 0.170 0.000 1.095 100 D HN 0.475 nan 8.370 nan 0.000 0.539 101 G N -2.057 106.857 108.800 0.191 0.000 2.650 101 G HA2 0.250 4.208 3.960 -0.004 0.000 0.214 101 G HA3 0.250 4.208 3.960 -0.004 0.000 0.214 101 G C 1.244 176.263 174.900 0.198 0.000 1.136 101 G CA 0.052 45.274 45.100 0.204 0.000 0.789 101 G HN 1.196 nan 8.290 nan 0.000 0.536 102 G N -1.277 107.564 108.800 0.070 0.000 2.187 102 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.261 102 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.261 102 G C 0.108 174.860 174.900 -0.247 0.000 1.000 102 G CA 0.435 45.316 45.100 -0.365 0.000 0.718 102 G HN 0.790 nan 8.290 nan 0.000 0.519 103 V N -0.078 119.798 119.914 -0.062 0.000 2.513 103 V HA 0.918 5.036 4.120 -0.004 0.000 0.299 103 V C 0.403 176.523 176.094 0.043 0.000 1.035 103 V CA -0.018 62.270 62.300 -0.020 0.000 0.889 103 V CB 1.651 33.492 31.823 0.030 0.000 0.988 103 V HN 1.425 nan 8.190 nan 0.000 0.440 104 A N 5.168 128.003 122.820 0.024 0.000 2.594 104 A HA 0.920 5.238 4.320 -0.004 0.000 0.295 104 A C -1.419 176.177 177.584 0.020 0.000 1.071 104 A CA -0.493 51.575 52.037 0.051 0.000 0.685 104 A CB 1.569 20.576 19.000 0.013 0.000 1.285 104 A HN 0.683 nan 8.150 nan 0.000 0.405 105 I N 1.417 122.002 120.570 0.025 0.000 2.545 105 I HA 0.589 4.757 4.170 -0.004 0.000 0.292 105 I C -0.439 175.656 176.117 -0.036 0.000 1.040 105 I CA -1.081 60.215 61.300 -0.008 0.000 1.068 105 I CB 2.139 40.152 38.000 0.022 0.000 1.251 105 I HN 0.656 nan 8.210 nan 0.000 0.424 106 V N 1.957 121.823 119.914 -0.080 0.000 2.960 106 V HA 0.914 5.032 4.120 -0.004 0.000 0.315 106 V C -0.526 175.527 176.094 -0.068 0.000 1.087 106 V CA -0.428 61.831 62.300 -0.069 0.000 0.982 106 V CB 1.895 33.665 31.823 -0.089 0.000 1.039 106 V HN 0.787 nan 8.190 nan 0.000 0.437 107 S N 0.793 116.531 115.700 0.063 0.000 2.565 107 S HA 0.446 4.914 4.470 -0.004 0.000 0.269 107 S C 0.169 174.901 174.600 0.220 0.000 1.153 107 S CA -0.131 58.167 58.200 0.164 0.000 0.835 107 S CB 2.099 65.394 63.200 0.159 0.000 1.122 107 S HN 1.174 nan 8.310 nan 0.000 0.462 108 K N 0.629 121.129 120.400 0.166 0.000 2.400 108 K HA 0.165 4.482 4.320 -0.004 0.000 0.194 108 K C -0.387 175.978 176.600 -0.392 0.000 1.033 108 K CA -0.139 56.026 56.287 -0.203 0.000 1.021 108 K CB 0.058 32.294 32.500 -0.440 0.000 0.808 108 K HN 0.486 nan 8.250 nan 0.000 0.505 109 W N 2.008 123.336 121.300 0.047 0.000 2.578 109 W HA 0.371 5.024 4.660 -0.012 0.000 0.346 109 W C -2.468 174.060 176.519 0.015 0.000 1.075 109 W CA -2.971 54.384 57.345 0.016 0.000 1.233 109 W CB 0.504 29.968 29.460 0.006 0.000 1.358 109 W HN -0.238 nan 8.180 nan 0.000 0.574 110 P HA 0.016 nan 4.420 nan 0.000 0.264 110 P C -0.426 176.968 177.300 0.158 0.000 1.193 110 P CA 0.488 63.684 63.100 0.160 0.000 0.763 110 P CB 0.402 32.191 31.700 0.148 0.000 0.810 111 I N 2.554 123.187 120.570 0.104 0.000 2.307 111 I HA 0.213 4.381 4.170 -0.004 0.000 0.289 111 I C 1.312 177.478 176.117 0.082 0.000 1.021 111 I CA -0.297 61.050 61.300 0.078 0.000 1.224 111 I CB 1.412 39.431 38.000 0.032 0.000 1.376 111 I HN 0.387 nan 8.210 nan 0.000 0.470 112 A N 5.207 128.092 122.820 0.108 0.000 2.016 112 A HA 0.025 4.342 4.320 -0.004 0.000 0.217 112 A C 0.816 178.438 177.584 0.063 0.000 1.162 112 A CA 0.997 53.093 52.037 0.099 0.000 0.662 112 A CB 0.063 19.127 19.000 0.106 0.000 0.812 112 A HN 0.766 nan 8.150 nan 0.000 0.450 113 E N -0.640 119.599 120.200 0.066 0.000 2.321 113 E HA 0.473 4.821 4.350 -0.004 0.000 0.278 113 E C -1.731 174.960 176.600 0.151 0.000 0.902 113 E CA -0.621 55.859 56.400 0.133 0.000 0.758 113 E CB 1.144 30.976 29.700 0.221 0.000 1.213 113 E HN 0.193 nan 8.360 nan 0.000 0.426 114 K N 4.204 124.731 120.400 0.213 0.000 2.463 114 K HA 0.542 4.860 4.320 -0.004 0.000 0.255 114 K C -0.894 176.030 176.600 0.540 0.000 0.942 114 K CA -0.442 56.025 56.287 0.299 0.000 0.814 114 K CB 1.536 34.090 32.500 0.091 0.000 1.122 114 K HN 0.394 nan 8.250 nan 0.000 0.425 115 I N 2.928 123.851 120.570 0.588 0.000 2.582 115 I HA 0.176 4.344 4.170 -0.004 0.000 0.292 115 I C -0.589 175.497 176.117 -0.051 0.000 1.066 115 I CA -0.905 60.608 61.300 0.356 0.000 1.053 115 I CB 2.347 40.569 38.000 0.370 0.000 1.241 115 I HN 0.584 nan 8.210 nan 0.000 0.421 116 Q N 5.910 125.335 119.800 -0.624 0.000 2.309 116 Q HA 0.553 4.891 4.340 -0.004 0.000 0.264 116 Q C -1.858 173.689 176.000 -0.755 0.000 1.008 116 Q CA -0.801 54.401 55.803 -1.002 0.000 0.853 116 Q CB 2.814 30.434 28.738 -1.863 0.000 1.314 116 Q HN 0.655 nan 8.270 nan 0.000 0.448 117 Y N 1.663 121.327 120.300 -1.060 0.000 2.386 117 Y HA 0.489 5.036 4.550 -0.005 0.000 0.334 117 Y C -1.641 173.714 175.900 -0.908 0.000 1.002 117 Y CA -1.007 56.443 58.100 -1.084 0.000 1.068 117 Y CB 1.903 39.225 38.460 -1.897 0.000 1.203 117 Y HN 0.590 nan 8.280 nan 0.000 0.443 118 V N 7.325 126.877 119.914 -0.603 0.000 2.394 118 V HA 0.267 4.385 4.120 -0.004 0.000 0.282 118 V C -0.088 175.884 176.094 -0.203 0.000 1.031 118 V CA -0.658 61.407 62.300 -0.391 0.000 0.881 118 V CB 0.754 32.431 31.823 -0.243 0.000 0.982 118 V HN 0.683 nan 8.190 nan 0.000 0.451 119 F N 2.429 122.408 119.950 0.049 0.000 2.595 119 F HA 0.113 4.629 4.527 -0.019 0.000 0.359 119 F C 1.699 177.518 175.800 0.032 0.000 1.147 119 F CA 0.228 58.301 58.000 0.123 0.000 1.341 119 F CB 0.688 39.749 39.000 0.103 0.000 1.104 119 F HN 0.636 nan 8.300 nan 0.000 0.603 120 A N 3.279 126.269 122.820 0.283 0.000 1.969 120 A HA 0.001 4.319 4.320 -0.004 0.000 0.218 120 A C 0.618 178.255 177.584 0.088 0.000 1.169 120 A CA 1.146 53.258 52.037 0.125 0.000 0.635 120 A CB -0.088 18.980 19.000 0.113 0.000 0.810 120 A HN 0.761 nan 8.150 nan 0.000 0.445 121 K N -3.312 117.147 120.400 0.097 0.000 2.469 121 K HA 0.609 4.927 4.320 -0.004 0.000 0.268 121 K C -0.387 176.234 176.600 0.035 0.000 1.027 121 K CA -0.318 55.997 56.287 0.045 0.000 0.893 121 K CB 2.038 34.546 32.500 0.013 0.000 1.460 121 K HN 0.296 nan 8.250 nan 0.000 0.449 122 G N -0.249 108.557 108.800 0.010 0.000 2.548 122 G HA2 0.320 4.277 3.960 -0.004 0.000 0.301 122 G HA3 0.320 4.277 3.960 -0.004 0.000 0.301 122 G C -1.299 173.594 174.900 -0.012 0.000 1.349 122 G CA -0.694 44.404 45.100 -0.003 0.000 0.792 122 G HN 0.611 nan 8.290 nan 0.000 0.481 123 c N 0.626 119.216 118.600 -0.017 0.000 2.648 123 c HA 0.667 5.235 4.570 -0.004 0.000 0.415 123 c C 1.137 175.221 174.090 -0.010 0.000 1.366 123 c CA 1.283 57.604 56.329 -0.015 0.000 1.756 123 c CB -0.652 41.848 42.510 -0.016 0.000 2.549 123 c HN 2.058 nan 8.230 nan 0.000 0.597 124 G N 5.875 114.670 108.800 -0.008 0.000 2.784 124 G HA2 -0.054 3.903 3.960 -0.004 0.000 0.686 124 G HA3 -0.054 3.903 3.960 -0.004 0.000 0.686 124 G C -1.433 173.462 174.900 -0.008 0.000 1.156 124 G CA -0.231 44.864 45.100 -0.008 0.000 0.757 124 G HN 0.423 nan 8.290 nan 0.000 0.642 125 P HA 0.093 nan 4.420 nan 0.000 0.229 125 P C -0.113 177.180 177.300 -0.012 0.000 1.160 125 P CA 0.892 63.986 63.100 -0.009 0.000 0.777 125 P CB 0.292 31.988 31.700 -0.008 0.000 0.814 126 D N 0.666 121.056 120.400 -0.015 0.000 2.228 126 D HA 0.128 4.766 4.640 -0.004 0.000 0.247 126 D C -0.278 176.006 176.300 -0.026 0.000 0.995 126 D CA -0.345 53.641 54.000 -0.023 0.000 0.903 126 D CB 0.912 41.696 40.800 -0.025 0.000 1.205 126 D HN -0.103 nan 8.370 nan 0.000 0.459 127 N N 1.582 120.259 118.700 -0.038 0.000 2.500 127 N HA 0.137 4.875 4.740 -0.004 0.000 0.236 127 N C -0.519 174.952 175.510 -0.064 0.000 1.022 127 N CA -0.249 52.773 53.050 -0.047 0.000 0.935 127 N CB 0.328 38.778 38.487 -0.063 0.000 1.147 127 N HN 0.169 nan 8.380 nan 0.000 0.512 128 L N 1.835 123.024 121.223 -0.056 0.000 2.857 128 L HA 0.361 4.699 4.340 -0.004 0.000 0.249 128 L C 1.135 177.960 176.870 -0.075 0.000 1.172 128 L CA 0.103 54.904 54.840 -0.065 0.000 0.980 128 L CB 0.085 42.111 42.059 -0.055 0.000 1.299 128 L HN 0.592 nan 8.230 nan 0.000 0.535 129 S N -0.782 114.878 115.700 -0.067 0.000 2.874 129 S HA 0.142 4.610 4.470 -0.004 0.000 0.257 129 S C 0.205 174.793 174.600 -0.020 0.000 0.975 129 S CA -0.244 57.927 58.200 -0.049 0.000 1.326 129 S CB -0.240 62.924 63.200 -0.061 0.000 1.215 129 S HN 0.353 nan 8.310 nan 0.000 0.679 130 N N 2.187 120.845 118.700 -0.069 0.000 2.716 130 N HA -0.120 4.618 4.740 -0.004 0.000 0.250 130 N C -0.788 174.684 175.510 -0.064 0.000 1.033 130 N CA 0.876 53.868 53.050 -0.095 0.000 0.727 130 N CB -0.641 37.768 38.487 -0.131 0.000 0.950 130 N HN 0.426 nan 8.380 nan 0.000 0.541 131 K N 0.475 120.869 120.400 -0.011 0.000 2.355 131 K HA 0.522 4.839 4.320 -0.004 0.000 0.270 131 K C 1.347 177.791 176.600 -0.259 0.000 1.003 131 K CA 0.635 56.925 56.287 0.004 0.000 0.957 131 K CB 0.752 33.337 32.500 0.140 0.000 0.939 131 K HN 0.469 nan 8.250 nan 0.000 0.482 132 G N 0.661 109.125 108.800 -0.560 0.000 2.566 132 G HA2 0.341 4.298 3.960 -0.004 0.000 0.138 132 G HA3 0.341 4.298 3.960 -0.004 0.000 0.138 132 G C -1.645 172.813 174.900 -0.737 0.000 1.133 132 G CA -0.463 43.747 45.100 -1.483 0.000 1.037 132 G HN 0.472 nan 8.290 nan 0.000 0.491 133 F N -1.052 118.564 119.950 -0.557 0.000 2.643 133 F HA 0.876 5.389 4.527 -0.024 0.000 0.314 133 F C -1.105 174.577 175.800 -0.196 0.000 1.096 133 F CA -1.579 56.264 58.000 -0.262 0.000 0.953 133 F CB 1.791 40.683 39.000 -0.180 0.000 1.345 133 F HN 0.454 nan 8.300 nan 0.000 0.468 134 V N 2.470 122.522 119.914 0.229 0.000 2.444 134 V HA 0.337 4.454 4.120 -0.004 0.000 0.294 134 V C -1.387 174.921 176.094 0.356 0.000 1.022 134 V CA -0.712 61.704 62.300 0.194 0.000 0.850 134 V CB 1.319 33.276 31.823 0.224 0.000 0.992 134 V HN 0.836 nan 8.190 nan 0.000 0.426 135 Y N 4.504 124.954 120.300 0.251 0.000 2.342 135 Y HA 0.731 5.278 4.550 -0.006 0.000 0.334 135 Y C 0.272 176.334 175.900 0.270 0.000 1.067 135 Y CA -0.378 57.892 58.100 0.283 0.000 1.128 135 Y CB 1.847 40.520 38.460 0.354 0.000 1.200 135 Y HN 0.735 nan 8.280 nan 0.000 0.464 136 T N 3.653 117.805 114.554 -0.670 0.000 2.916 136 T HA 0.374 4.721 4.350 -0.004 0.000 0.298 136 T C -1.372 172.884 174.700 -0.740 0.000 1.031 136 T CA -1.183 60.605 62.100 -0.519 0.000 0.993 136 T CB 1.611 70.382 68.868 -0.162 0.000 1.045 136 T HN 0.732 nan 8.240 nan 0.000 0.454 137 K N 3.410 123.547 120.400 -0.438 0.000 2.293 137 K HA 0.627 4.945 4.320 -0.004 0.000 0.267 137 K C -1.137 175.404 176.600 -0.098 0.000 1.010 137 K CA -0.878 55.237 56.287 -0.287 0.000 0.875 137 K CB 0.611 33.054 32.500 -0.095 0.000 1.106 137 K HN 0.688 nan 8.250 nan 0.000 0.450 138 I N 3.532 124.064 120.570 -0.063 0.000 2.433 138 I HA 0.233 4.401 4.170 -0.004 0.000 0.292 138 I C -0.521 175.670 176.117 0.122 0.000 1.001 138 I CA -1.167 60.173 61.300 0.067 0.000 1.119 138 I CB 1.929 39.947 38.000 0.031 0.000 1.289 138 I HN 0.408 nan 8.210 nan 0.000 0.438 139 K N 6.158 126.628 120.400 0.117 0.000 2.231 139 K HA 0.177 4.495 4.320 -0.004 0.000 0.275 139 K C -0.483 175.950 176.600 -0.278 0.000 1.105 139 K CA -0.264 55.914 56.287 -0.181 0.000 0.931 139 K CB 0.285 32.652 32.500 -0.222 0.000 1.296 139 K HN 0.251 nan 8.250 nan 0.000 0.446 140 K N 4.309 124.389 120.400 -0.534 0.000 2.292 140 K HA 0.122 4.440 4.320 -0.004 0.000 0.270 140 K C -0.859 175.158 176.600 -0.970 0.000 1.062 140 K CA -0.347 55.237 56.287 -1.171 0.000 0.916 140 K CB 0.245 32.144 32.500 -1.003 0.000 1.166 140 K HN 0.771 nan 8.250 nan 0.000 0.458 141 N N 4.595 122.666 118.700 -1.048 0.000 2.629 141 N HA -0.220 4.518 4.740 -0.004 0.000 0.278 141 N C -0.936 174.396 175.510 -0.297 0.000 1.102 141 N CA 1.432 54.202 53.050 -0.467 0.000 0.759 141 N CB -0.954 37.302 38.487 -0.385 0.000 0.911 141 N HN 0.829 nan 8.380 nan 0.000 0.553 142 D N -2.236 118.005 120.400 -0.264 0.000 3.012 142 D HA -0.272 4.365 4.640 -0.004 0.000 0.222 142 D C -0.010 176.129 176.300 -0.270 0.000 1.167 142 D CA 1.400 55.258 54.000 -0.236 0.000 0.854 142 D CB -0.960 39.760 40.800 -0.134 0.000 1.107 142 D HN 0.843 nan 8.370 nan 0.000 0.421 143 R N -0.185 120.105 120.500 -0.349 0.000 2.604 143 R HA 0.465 4.803 4.340 -0.004 0.000 0.281 143 R C -1.332 174.791 176.300 -0.295 0.000 1.020 143 R CA -0.579 55.372 56.100 -0.248 0.000 0.899 143 R CB 1.044 31.269 30.300 -0.124 0.000 1.205 143 R HN -0.164 nan 8.270 nan 0.000 0.450 144 F N 4.543 124.456 119.950 -0.061 0.000 2.411 144 F HA 0.279 4.802 4.527 -0.007 0.000 0.355 144 F C 0.625 176.330 175.800 -0.159 0.000 1.117 144 F CA -0.548 57.376 58.000 -0.126 0.000 1.139 144 F CB 1.674 40.624 39.000 -0.085 0.000 1.120 144 F HN 0.219 nan 8.300 nan 0.000 0.493 145 V N 1.063 120.950 119.914 -0.045 0.000 2.881 145 V HA 0.578 4.696 4.120 -0.004 0.000 0.316 145 V C -0.776 175.125 176.094 -0.322 0.000 1.070 145 V CA -0.765 61.511 62.300 -0.040 0.000 0.976 145 V CB 1.972 33.807 31.823 0.022 0.000 1.038 145 V HN 0.640 nan 8.190 nan 0.000 0.446 146 H N 1.466 120.589 119.070 0.090 0.000 2.547 146 H HA 0.702 5.253 4.556 -0.008 0.000 0.342 146 H C -1.328 174.014 175.328 0.024 0.000 1.048 146 H CA -0.486 55.583 56.048 0.034 0.000 1.204 146 H CB 2.177 32.029 29.762 0.149 0.000 1.493 146 H HN 0.602 nan 8.280 nan 0.000 0.511 147 V N 5.688 125.612 119.914 0.017 0.000 2.444 147 V HA 0.311 4.429 4.120 -0.004 0.000 0.294 147 V C 0.178 176.306 176.094 0.056 0.000 1.022 147 V CA -0.553 61.773 62.300 0.044 0.000 0.850 147 V CB 1.902 33.736 31.823 0.019 0.000 0.992 147 V HN 0.606 nan 8.190 nan 0.000 0.426 148 I N 3.901 124.538 120.570 0.111 0.000 2.378 148 I HA 0.647 4.815 4.170 -0.004 0.000 0.291 148 I C 0.727 176.902 176.117 0.097 0.000 0.992 148 I CA -0.211 61.169 61.300 0.133 0.000 1.154 148 I CB 1.853 39.888 38.000 0.057 0.000 1.315 148 I HN 0.722 nan 8.210 nan 0.000 0.448 149 G N 3.250 112.129 108.800 0.133 0.000 2.379 149 G HA2 0.636 4.594 3.960 -0.004 0.000 0.327 149 G HA3 0.636 4.594 3.960 -0.004 0.000 0.327 149 G C -0.813 174.180 174.900 0.156 0.000 1.145 149 G CA -0.217 44.952 45.100 0.115 0.000 0.905 149 G HN 0.491 nan 8.290 nan 0.000 0.466 150 T N -0.803 113.842 114.554 0.153 0.000 2.731 150 T HA 0.602 4.950 4.350 -0.004 0.000 0.300 150 T C -1.797 173.052 174.700 0.247 0.000 1.283 150 T CA -0.663 61.569 62.100 0.219 0.000 1.005 150 T CB 1.571 70.613 68.868 0.290 0.000 1.420 150 T HN 0.720 nan 8.240 nan 0.000 0.503 151 H N 1.670 120.843 119.070 0.172 0.000 3.224 151 H HA 0.487 5.059 4.556 0.027 0.000 0.331 151 H C -1.141 174.325 175.328 0.230 0.000 1.002 151 H CA -0.697 55.431 56.048 0.133 0.000 1.473 151 H CB 0.673 30.473 29.762 0.064 0.000 1.830 151 H HN 0.414 nan 8.280 nan 0.000 0.485 152 L N 2.524 123.902 121.223 0.258 0.000 2.439 152 L HA 0.179 4.517 4.340 -0.004 0.000 0.259 152 L C 0.542 177.393 176.870 -0.031 0.000 1.129 152 L CA -0.838 54.068 54.840 0.110 0.000 0.803 152 L CB 0.817 42.904 42.059 0.047 0.000 1.161 152 L HN 0.610 nan 8.230 nan 0.000 0.462 153 Q N 1.513 121.281 119.800 -0.053 0.000 2.368 153 Q HA 0.121 4.459 4.340 -0.004 0.000 0.331 153 Q C -0.474 175.490 176.000 -0.060 0.000 1.086 153 Q CA 0.517 56.279 55.803 -0.067 0.000 1.031 153 Q CB 0.755 29.451 28.738 -0.071 0.000 1.125 153 Q HN 0.592 nan 8.270 nan 0.000 0.389 154 A N 4.310 127.090 122.820 -0.066 0.000 2.252 154 A HA 0.434 4.752 4.320 -0.004 0.000 0.305 154 A C -0.456 177.094 177.584 -0.057 0.000 1.097 154 A CA -0.661 51.341 52.037 -0.057 0.000 0.849 154 A CB 0.441 19.408 19.000 -0.056 0.000 1.142 154 A HN 0.790 nan 8.150 nan 0.000 0.499 155 E N 1.221 121.376 120.200 -0.076 0.000 2.414 155 E HA 0.173 4.521 4.350 -0.004 0.000 0.263 155 E C -1.045 175.527 176.600 -0.046 0.000 1.000 155 E CA 0.488 56.849 56.400 -0.064 0.000 0.914 155 E CB 0.722 30.369 29.700 -0.088 0.000 0.948 155 E HN 0.534 nan 8.360 nan 0.000 0.444 156 D N 1.136 121.520 120.400 -0.027 0.000 2.855 156 D HA 0.118 4.756 4.640 -0.004 0.000 0.241 156 D C 0.338 176.637 176.300 -0.001 0.000 1.277 156 D CA -0.456 53.538 54.000 -0.010 0.000 0.918 156 D CB 1.322 42.116 40.800 -0.009 0.000 1.462 156 D HN 0.095 nan 8.370 nan 0.000 0.559 157 S N 2.072 117.778 115.700 0.011 0.000 2.402 157 S HA -0.138 4.330 4.470 -0.004 0.000 0.233 157 S C 0.873 175.479 174.600 0.010 0.000 1.030 157 S CA 1.102 59.311 58.200 0.014 0.000 1.003 157 S CB -0.074 63.141 63.200 0.026 0.000 0.813 157 S HN 0.491 nan 8.310 nan 0.000 0.477 158 M N -0.016 119.589 119.600 0.009 0.000 2.114 158 M HA 0.344 4.821 4.480 -0.004 0.000 0.332 158 M C -0.234 176.066 176.300 -0.000 0.000 1.014 158 M CA -0.025 55.279 55.300 0.006 0.000 0.956 158 M CB 1.322 33.927 32.600 0.008 0.000 1.551 158 M HN 0.061 nan 8.290 nan 0.000 0.427 159 c N 3.075 121.673 118.600 -0.003 0.000 3.463 159 c HA 0.606 5.174 4.570 -0.004 0.000 0.283 159 c C 1.123 175.209 174.090 -0.007 0.000 2.452 159 c CA 0.489 56.814 56.329 -0.007 0.000 1.624 159 c CB -1.354 41.149 42.510 -0.012 0.000 3.368 159 c HN 1.177 nan 8.230 nan 0.000 0.407 160 G N 2.418 111.215 108.800 -0.004 0.000 2.582 160 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.288 160 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.288 160 G C 0.618 175.515 174.900 -0.004 0.000 1.247 160 G CA 0.615 45.713 45.100 -0.004 0.000 0.972 160 G HN 0.559 nan 8.290 nan 0.000 0.557 161 K N 1.247 121.644 120.400 -0.005 0.000 2.487 161 K HA 0.210 4.528 4.320 -0.004 0.000 0.192 161 K C 1.110 177.706 176.600 -0.007 0.000 1.027 161 K CA 1.049 57.333 56.287 -0.005 0.000 1.054 161 K CB 0.028 32.526 32.500 -0.004 0.000 0.824 161 K HN 0.768 nan 8.250 nan 0.000 0.510 162 T N -1.826 112.723 114.554 -0.009 0.000 2.942 162 T HA 0.421 4.768 4.350 -0.004 0.000 0.289 162 T C 0.075 174.767 174.700 -0.014 0.000 1.044 162 T CA -1.002 61.091 62.100 -0.013 0.000 1.023 162 T CB 1.907 70.765 68.868 -0.016 0.000 1.123 162 T HN 0.023 nan 8.240 nan 0.000 0.512 163 S N 0.158 115.848 115.700 -0.017 0.000 2.681 163 S HA 0.551 5.018 4.470 -0.004 0.000 0.299 163 S C -2.150 172.435 174.600 -0.025 0.000 1.113 163 S CA -1.609 56.581 58.200 -0.017 0.000 1.013 163 S CB 1.315 64.506 63.200 -0.014 0.000 1.076 163 S HN 0.440 nan 8.310 nan 0.000 0.534 164 P HA -0.066 nan 4.420 nan 0.000 0.215 164 P C 1.574 178.850 177.300 -0.041 0.000 1.153 164 P CA 2.026 65.106 63.100 -0.035 0.000 0.853 164 P CB -0.199 31.482 31.700 -0.032 0.000 0.788 165 A N 0.077 122.878 122.820 -0.032 0.000 1.902 165 A HA -0.216 4.102 4.320 -0.004 0.000 0.217 165 A C 2.397 179.953 177.584 -0.047 0.000 1.181 165 A CA 2.504 54.521 52.037 -0.034 0.000 0.623 165 A CB -1.690 17.298 19.000 -0.020 0.000 0.818 165 A HN 0.344 nan 8.150 nan 0.000 0.443 166 S N -0.389 115.286 115.700 -0.041 0.000 2.382 166 S HA -0.119 4.349 4.470 -0.004 0.000 0.228 166 S C 1.746 176.309 174.600 -0.062 0.000 1.027 166 S CA 1.443 59.617 58.200 -0.045 0.000 0.991 166 S CB -0.931 62.250 63.200 -0.032 0.000 0.823 166 S HN 0.254 nan 8.310 nan 0.000 0.469 167 V N 2.446 122.320 119.914 -0.067 0.000 2.307 167 V HA -0.116 4.002 4.120 -0.004 0.000 0.245 167 V C 2.955 178.962 176.094 -0.144 0.000 1.045 167 V CA 1.983 64.228 62.300 -0.091 0.000 1.024 167 V CB -0.794 30.983 31.823 -0.077 0.000 0.651 167 V HN 0.459 nan 8.190 nan 0.000 0.449 168 R N -0.295 120.127 120.500 -0.130 0.000 2.096 168 R HA -0.144 4.194 4.340 -0.004 0.000 0.235 168 R C 2.408 178.605 176.300 -0.171 0.000 1.127 168 R CA 1.886 57.889 56.100 -0.162 0.000 0.968 168 R CB -0.723 29.515 30.300 -0.104 0.000 0.861 168 R HN 0.471 nan 8.270 nan 0.000 0.440 169 T N 1.028 115.507 114.554 -0.125 0.000 2.788 169 T HA -0.142 4.206 4.350 -0.004 0.000 0.268 169 T C 1.589 176.217 174.700 -0.120 0.000 1.044 169 T CA 1.243 63.275 62.100 -0.113 0.000 1.139 169 T CB -0.297 68.523 68.868 -0.079 0.000 0.867 169 T HN 0.322 nan 8.240 nan 0.000 0.454 170 N N 0.894 119.520 118.700 -0.123 0.000 2.188 170 N HA -0.098 4.640 4.740 -0.004 0.000 0.184 170 N C 1.857 177.265 175.510 -0.169 0.000 1.018 170 N CA 1.118 54.103 53.050 -0.109 0.000 0.858 170 N CB 0.007 38.443 38.487 -0.084 0.000 0.989 170 N HN 0.550 nan 8.380 nan 0.000 0.426 171 Q N 0.273 119.874 119.800 -0.332 0.000 2.079 171 Q HA -0.022 4.316 4.340 -0.004 0.000 0.200 171 Q C 2.337 178.128 176.000 -0.348 0.000 0.974 171 Q CA 0.876 56.281 55.803 -0.664 0.000 0.840 171 Q CB -0.013 27.969 28.738 -1.260 0.000 0.898 171 Q HN 0.376 nan 8.270 nan 0.000 0.430 172 L N 0.924 122.002 121.223 -0.240 0.000 2.131 172 L HA -0.197 4.141 4.340 -0.004 0.000 0.210 172 L C 2.561 179.367 176.870 -0.106 0.000 1.092 172 L CA 1.152 55.902 54.840 -0.151 0.000 0.759 172 L CB -0.358 41.609 42.059 -0.152 0.000 0.903 172 L HN 0.182 nan 8.230 nan 0.000 0.435 173 K N 0.399 120.746 120.400 -0.089 0.000 2.097 173 K HA -0.189 4.129 4.320 -0.004 0.000 0.205 173 K C 1.895 178.490 176.600 -0.008 0.000 1.050 173 K CA 1.343 57.603 56.287 -0.045 0.000 0.938 173 K CB 0.065 32.545 32.500 -0.033 0.000 0.718 173 K HN 0.348 nan 8.250 nan 0.000 0.442 174 E N 0.482 120.696 120.200 0.022 0.000 2.106 174 E HA -0.171 4.177 4.350 -0.004 0.000 0.192 174 E C 2.078 178.677 176.600 -0.001 0.000 0.984 174 E CA 1.190 57.646 56.400 0.094 0.000 0.806 174 E CB -0.075 29.788 29.700 0.272 0.000 0.750 174 E HN 0.387 nan 8.360 nan 0.000 0.458 175 I N 1.127 121.657 120.570 -0.066 0.000 2.179 175 I HA -0.273 3.894 4.170 -0.004 0.000 0.242 175 I C 2.836 178.860 176.117 -0.154 0.000 1.088 175 I CA 1.009 62.111 61.300 -0.330 0.000 1.357 175 I CB -0.292 37.482 38.000 -0.377 0.000 1.051 175 I HN 0.116 nan 8.210 nan 0.000 0.409 176 Q N 0.940 120.687 119.800 -0.089 0.000 2.084 176 Q HA -0.234 4.104 4.340 -0.004 0.000 0.202 176 Q C 1.647 177.636 176.000 -0.018 0.000 0.978 176 Q CA 1.813 57.586 55.803 -0.049 0.000 0.844 176 Q CB -0.179 28.533 28.738 -0.044 0.000 0.898 176 Q HN 0.461 nan 8.270 nan 0.000 0.426 177 D N -0.287 120.118 120.400 0.008 0.000 2.144 177 D HA -0.141 4.497 4.640 -0.004 0.000 0.199 177 D C 1.620 177.946 176.300 0.044 0.000 0.984 177 D CA 0.791 54.810 54.000 0.031 0.000 0.834 177 D CB -0.479 40.361 40.800 0.067 0.000 0.955 177 D HN 0.270 nan 8.370 nan 0.000 0.465 178 F N 1.262 121.165 119.950 -0.078 0.000 2.146 178 F HA -0.093 4.436 4.527 0.002 0.000 0.298 178 F C 2.094 177.826 175.800 -0.113 0.000 1.096 178 F CA 1.038 58.998 58.000 -0.067 0.000 1.275 178 F CB -0.266 38.701 39.000 -0.056 0.000 1.008 178 F HN -0.137 nan 8.300 nan 0.000 0.480 179 I N 0.597 121.057 120.570 -0.184 0.000 2.163 179 I HA -0.329 3.839 4.170 -0.004 0.000 0.243 179 I C 2.597 178.567 176.117 -0.245 0.000 1.085 179 I CA 1.799 62.928 61.300 -0.285 0.000 1.347 179 I CB -0.629 37.306 38.000 -0.108 0.000 1.044 179 I HN 0.158 nan 8.210 nan 0.000 0.408 180 K N 1.231 121.552 120.400 -0.131 0.000 2.057 180 K HA -0.242 4.076 4.320 -0.004 0.000 0.207 180 K C 1.874 178.389 176.600 -0.142 0.000 1.049 180 K CA 1.954 58.188 56.287 -0.089 0.000 0.931 180 K CB -0.238 32.229 32.500 -0.055 0.000 0.714 180 K HN 0.316 nan 8.250 nan 0.000 0.440 181 N N 0.043 118.632 118.700 -0.184 0.000 2.309 181 N HA -0.154 4.584 4.740 -0.004 0.000 0.182 181 N C 1.579 176.928 175.510 -0.268 0.000 1.018 181 N CA 0.592 53.533 53.050 -0.183 0.000 0.876 181 N CB 0.112 38.519 38.487 -0.134 0.000 0.972 181 N HN 0.019 nan 8.380 nan 0.000 0.434 182 K N 1.576 121.707 120.400 -0.448 0.000 2.283 182 K HA -0.055 4.263 4.320 -0.004 0.000 0.202 182 K C 0.017 176.456 176.600 -0.269 0.000 1.048 182 K CA 0.421 56.418 56.287 -0.483 0.000 0.948 182 K CB -0.309 31.722 32.500 -0.781 0.000 0.742 182 K HN 0.218 nan 8.250 nan 0.000 0.458 183 N N 0.285 118.872 118.700 -0.188 0.000 2.738 183 N HA -0.202 4.535 4.740 -0.004 0.000 0.249 183 N C -1.160 174.294 175.510 -0.093 0.000 1.047 183 N CA 0.032 53.017 53.050 -0.109 0.000 0.707 183 N CB -0.973 37.459 38.487 -0.092 0.000 0.937 183 N HN 0.175 nan 8.380 nan 0.000 0.545 184 I N 1.140 121.653 120.570 -0.094 0.000 2.496 184 I HA 0.189 4.357 4.170 -0.004 0.000 0.285 184 I C -1.684 174.451 176.117 0.029 0.000 1.080 184 I CA -1.653 59.565 61.300 -0.136 0.000 1.404 184 I CB 0.648 38.379 38.000 -0.449 0.000 1.403 184 I HN 0.083 nan 8.210 nan 0.000 0.539 185 P HA -0.045 nan 4.420 nan 0.000 0.264 185 P C 0.085 177.429 177.300 0.073 0.000 1.183 185 P CA 0.173 63.296 63.100 0.038 0.000 0.763 185 P CB 0.221 31.956 31.700 0.058 0.000 0.807 186 N N 2.146 120.827 118.700 -0.031 0.000 2.571 186 N HA -0.121 4.617 4.740 -0.004 0.000 0.189 186 N C 0.550 176.015 175.510 -0.075 0.000 1.154 186 N CA 0.087 53.071 53.050 -0.110 0.000 0.907 186 N CB -0.592 37.776 38.487 -0.198 0.000 0.977 186 N HN 0.496 nan 8.380 nan 0.000 0.449 187 N N -0.614 118.055 118.700 -0.052 0.000 2.214 187 N HA 0.074 4.812 4.740 -0.004 0.000 0.214 187 N C -0.785 174.633 175.510 -0.152 0.000 1.132 187 N CA -0.508 52.481 53.050 -0.102 0.000 0.856 187 N CB 0.354 38.807 38.487 -0.056 0.000 1.020 187 N HN 0.244 nan 8.380 nan 0.000 0.509 188 E N 0.491 120.645 120.200 -0.077 0.000 2.207 188 E HA 0.206 4.554 4.350 -0.004 0.000 0.270 188 E C -1.271 175.283 176.600 -0.076 0.000 0.927 188 E CA -0.908 55.482 56.400 -0.017 0.000 0.799 188 E CB 1.421 31.270 29.700 0.247 0.000 1.172 188 E HN 0.163 nan 8.360 nan 0.000 0.404 189 Y N 0.576 120.986 120.300 0.183 0.000 2.377 189 Y HA 0.219 4.766 4.550 -0.005 0.000 0.330 189 Y C 0.104 176.104 175.900 0.168 0.000 1.108 189 Y CA -0.370 57.815 58.100 0.142 0.000 1.308 189 Y CB 0.765 39.278 38.460 0.088 0.000 1.216 189 Y HN 0.138 nan 8.280 nan 0.000 0.518 190 V N 6.149 126.185 119.914 0.203 0.000 2.409 190 V HA 0.363 4.481 4.120 -0.004 0.000 0.290 190 V C -0.415 175.747 176.094 0.114 0.000 1.017 190 V CA -0.848 61.508 62.300 0.094 0.000 0.841 190 V CB 1.017 32.696 31.823 -0.241 0.000 1.003 190 V HN 0.584 nan 8.190 nan 0.000 0.426 191 L N 5.673 126.974 121.223 0.130 0.000 2.334 191 L HA 0.704 5.042 4.340 -0.004 0.000 0.273 191 L C -1.004 175.915 176.870 0.081 0.000 1.013 191 L CA -0.764 54.138 54.840 0.103 0.000 0.816 191 L CB 2.130 44.246 42.059 0.096 0.000 1.278 191 L HN 0.427 nan 8.230 nan 0.000 0.431 192 I N 1.392 122.001 120.570 0.064 0.000 2.466 192 I HA 0.748 4.916 4.170 -0.004 0.000 0.289 192 I C 0.275 176.435 176.117 0.071 0.000 1.026 192 I CA -0.037 61.286 61.300 0.039 0.000 1.078 192 I CB 1.936 39.928 38.000 -0.013 0.000 1.249 192 I HN 0.593 nan 8.210 nan 0.000 0.429 193 G N 2.504 111.353 108.800 0.081 0.000 2.690 193 G HA2 0.874 4.832 3.960 -0.004 0.000 0.291 193 G HA3 0.874 4.832 3.960 -0.004 0.000 0.291 193 G C -0.754 174.212 174.900 0.110 0.000 1.403 193 G CA -0.390 44.778 45.100 0.112 0.000 0.864 193 G HN 1.021 nan 8.290 nan 0.000 0.480 194 G N -0.442 108.433 108.800 0.126 0.000 2.357 194 G HA2 0.362 4.320 3.960 -0.004 0.000 0.289 194 G HA3 0.362 4.320 3.960 -0.004 0.000 0.289 194 G C -1.773 173.194 174.900 0.110 0.000 1.302 194 G CA -0.225 44.929 45.100 0.090 0.000 0.936 194 G HN 0.858 nan 8.290 nan 0.000 0.513 195 D N 0.887 121.311 120.400 0.040 0.000 2.393 195 D HA 0.404 5.042 4.640 -0.004 0.000 0.232 195 D C 1.670 178.097 176.300 0.212 0.000 1.192 195 D CA -0.494 53.540 54.000 0.057 0.000 0.882 195 D CB 0.523 41.200 40.800 -0.205 0.000 1.038 195 D HN 0.264 nan 8.370 nan 0.000 0.499 196 M N 2.035 121.789 119.600 0.256 0.000 2.558 196 M HA 0.008 4.486 4.480 -0.004 0.000 0.255 196 M C 0.577 176.977 176.300 0.167 0.000 1.113 196 M CA 0.141 55.566 55.300 0.209 0.000 1.097 196 M CB -0.824 31.887 32.600 0.185 0.000 1.426 196 M HN 0.433 nan 8.290 nan 0.000 0.488 197 N N 1.018 119.831 118.700 0.188 0.000 2.708 197 N HA -0.135 4.603 4.740 -0.004 0.000 0.249 197 N C -1.003 174.572 175.510 0.108 0.000 1.097 197 N CA 0.352 53.472 53.050 0.115 0.000 0.710 197 N CB -1.126 37.398 38.487 0.062 0.000 1.032 197 N HN 0.177 nan 8.380 nan 0.000 0.551 198 V N 1.172 121.202 119.914 0.192 0.000 2.409 198 V HA 0.265 4.383 4.120 -0.004 0.000 0.291 198 V C 0.353 176.637 176.094 0.316 0.000 1.020 198 V CA -0.914 61.495 62.300 0.182 0.000 0.848 198 V CB 1.939 33.815 31.823 0.089 0.000 0.990 198 V HN 0.147 nan 8.190 nan 0.000 0.430 199 N N 3.884 122.718 118.700 0.222 0.000 2.422 199 N HA 0.209 4.947 4.740 -0.004 0.000 0.264 199 N C 0.732 176.339 175.510 0.162 0.000 1.063 199 N CA -0.034 53.141 53.050 0.208 0.000 0.959 199 N CB 1.360 39.915 38.487 0.113 0.000 1.087 199 N HN 0.687 nan 8.380 nan 0.000 0.483 200 K N 3.764 124.230 120.400 0.110 0.000 2.243 200 K HA 0.208 4.526 4.320 -0.004 0.000 0.201 200 K C 0.256 176.646 176.600 -0.350 0.000 1.051 200 K CA 0.214 56.281 56.287 -0.368 0.000 0.970 200 K CB 0.107 32.243 32.500 -0.607 0.000 0.755 200 K HN 0.593 nan 8.250 nan 0.000 0.465 201 I N 3.498 123.977 120.570 -0.151 0.000 2.742 201 I HA -0.166 4.002 4.170 -0.004 0.000 0.287 201 I C -0.148 175.911 176.117 -0.097 0.000 1.186 201 I CA 0.436 61.662 61.300 -0.124 0.000 1.417 201 I CB 0.054 38.032 38.000 -0.037 0.000 1.377 201 I HN 0.484 nan 8.210 nan 0.000 0.556 202 N N 4.201 122.836 118.700 -0.109 0.000 2.850 202 N HA -0.206 4.531 4.740 -0.004 0.000 0.249 202 N C 0.312 175.789 175.510 -0.055 0.000 1.060 202 N CA 1.167 54.177 53.050 -0.066 0.000 0.825 202 N CB -0.801 37.667 38.487 -0.032 0.000 1.132 202 N HN 0.820 nan 8.380 nan 0.000 0.564 203 A N -0.350 122.410 122.820 -0.100 0.000 2.548 203 A HA 0.085 4.403 4.320 -0.004 0.000 0.236 203 A C 1.698 179.268 177.584 -0.023 0.000 1.246 203 A CA 0.445 52.462 52.037 -0.033 0.000 0.993 203 A CB 0.342 19.355 19.000 0.023 0.000 1.209 203 A HN 0.253 nan 8.150 nan 0.000 0.570 204 E N 1.377 121.470 120.200 -0.179 0.000 2.209 204 E HA -0.203 4.145 4.350 -0.004 0.000 0.196 204 E C 0.380 177.029 176.600 0.081 0.000 0.993 204 E CA 1.332 57.673 56.400 -0.098 0.000 0.819 204 E CB -0.489 29.097 29.700 -0.190 0.000 0.745 204 E HN 0.524 nan 8.360 nan 0.000 0.477 205 N N 0.927 119.650 118.700 0.038 0.000 2.236 205 N HA -0.021 4.717 4.740 -0.004 0.000 0.196 205 N C -0.128 175.418 175.510 0.059 0.000 1.114 205 N CA 0.004 53.083 53.050 0.047 0.000 0.859 205 N CB 0.057 38.555 38.487 0.019 0.000 0.982 205 N HN 0.089 nan 8.380 nan 0.000 0.493 206 N N 1.715 120.463 118.700 0.080 0.000 2.462 206 N HA 0.119 4.857 4.740 -0.004 0.000 0.242 206 N C 0.359 175.930 175.510 0.101 0.000 1.010 206 N CA -0.093 53.002 53.050 0.076 0.000 0.939 206 N CB 0.238 38.766 38.487 0.068 0.000 1.127 206 N HN -0.055 nan 8.380 nan 0.000 0.509 207 N N 2.086 120.829 118.700 0.072 0.000 2.573 207 N HA -0.085 4.653 4.740 -0.004 0.000 0.187 207 N C -0.322 175.221 175.510 0.055 0.000 1.107 207 N CA 0.687 53.775 53.050 0.063 0.000 0.918 207 N CB 0.415 38.925 38.487 0.038 0.000 0.966 207 N HN 0.577 nan 8.380 nan 0.000 0.448 208 D N -0.502 119.931 120.400 0.055 0.000 2.398 208 D HA 0.018 4.656 4.640 -0.004 0.000 0.210 208 D C 0.485 176.817 176.300 0.053 0.000 1.094 208 D CA 0.061 54.087 54.000 0.042 0.000 0.839 208 D CB 0.265 41.084 40.800 0.031 0.000 0.963 208 D HN 0.121 nan 8.370 nan 0.000 0.506 209 S N -0.006 115.745 115.700 0.084 0.000 2.580 209 S HA 0.001 4.469 4.470 -0.004 0.000 0.266 209 S C 1.357 176.013 174.600 0.094 0.000 1.354 209 S CA -0.483 57.779 58.200 0.103 0.000 1.008 209 S CB 1.674 64.972 63.200 0.164 0.000 0.898 209 S HN 0.165 nan 8.310 nan 0.000 0.555 210 E N 0.294 120.545 120.200 0.084 0.000 2.153 210 E HA -0.224 4.124 4.350 -0.004 0.000 0.194 210 E C 1.611 178.242 176.600 0.051 0.000 0.988 210 E CA 1.065 57.492 56.400 0.046 0.000 0.811 210 E CB -0.285 29.437 29.700 0.037 0.000 0.746 210 E HN 0.858 nan 8.360 nan 0.000 0.466 211 Y N 0.839 121.145 120.300 0.010 0.000 2.128 211 Y HA -0.219 4.325 4.550 -0.010 0.000 0.284 211 Y C 2.102 178.050 175.900 0.079 0.000 1.154 211 Y CA 1.976 60.089 58.100 0.021 0.000 1.149 211 Y CB -0.719 37.800 38.460 0.097 0.000 0.976 211 Y HN 0.112 nan 8.280 nan 0.000 0.505 212 A N -0.586 122.248 122.820 0.024 0.000 1.902 212 A HA -0.168 4.150 4.320 -0.004 0.000 0.217 212 A C 2.410 179.983 177.584 -0.017 0.000 1.181 212 A CA 1.960 53.997 52.037 -0.000 0.000 0.623 212 A CB -1.196 17.856 19.000 0.087 0.000 0.818 212 A HN 0.511 nan 8.150 nan 0.000 0.443 213 S N -0.826 114.849 115.700 -0.042 0.000 2.419 213 S HA -0.185 4.283 4.470 -0.004 0.000 0.233 213 S C 1.933 176.449 174.600 -0.139 0.000 1.016 213 S CA 1.531 59.694 58.200 -0.062 0.000 0.974 213 S CB -0.410 62.761 63.200 -0.049 0.000 0.786 213 S HN 0.676 nan 8.310 nan 0.000 0.492 214 M N 0.445 119.881 119.600 -0.273 0.000 2.080 214 M HA -0.160 4.318 4.480 -0.004 0.000 0.260 214 M C 1.360 177.381 176.300 -0.466 0.000 1.068 214 M CA 1.821 56.856 55.300 -0.442 0.000 1.109 214 M CB -0.280 31.891 32.600 -0.714 0.000 1.342 214 M HN 0.285 nan 8.290 nan 0.000 0.405 215 F N 0.576 120.379 119.950 -0.244 0.000 2.234 215 F HA -0.113 4.415 4.527 0.002 0.000 0.299 215 F C 2.253 177.979 175.800 -0.123 0.000 1.087 215 F CA 1.337 59.224 58.000 -0.187 0.000 1.340 215 F CB -0.563 38.309 39.000 -0.215 0.000 1.031 215 F HN 0.118 nan 8.300 nan 0.000 0.500 216 K N -0.377 120.047 120.400 0.040 0.000 2.031 216 K HA -0.085 4.233 4.320 -0.004 0.000 0.205 216 K C 2.012 178.598 176.600 -0.024 0.000 1.049 216 K CA 1.796 58.089 56.287 0.010 0.000 0.939 216 K CB -0.663 31.837 32.500 -0.001 0.000 0.717 216 K HN 0.142 nan 8.250 nan 0.000 0.438 217 T N 1.966 116.484 114.554 -0.060 0.000 2.746 217 T HA -0.074 4.273 4.350 -0.004 0.000 0.267 217 T C 1.702 176.363 174.700 -0.066 0.000 1.039 217 T CA 1.044 63.103 62.100 -0.068 0.000 1.142 217 T CB -0.057 68.753 68.868 -0.096 0.000 0.866 217 T HN 0.110 nan 8.240 nan 0.000 0.444 218 L N 0.775 121.949 121.223 -0.083 0.000 2.591 218 L HA 0.170 4.508 4.340 -0.004 0.000 0.228 218 L C 0.215 177.077 176.870 -0.014 0.000 1.133 218 L CA -0.066 54.735 54.840 -0.066 0.000 0.880 218 L CB -0.378 41.620 42.059 -0.103 0.000 1.033 218 L HN 0.262 nan 8.230 nan 0.000 0.450 219 N N 0.348 119.049 118.700 0.003 0.000 2.740 219 N HA -0.164 4.574 4.740 -0.004 0.000 0.248 219 N C -0.100 175.445 175.510 0.057 0.000 1.062 219 N CA 0.924 53.989 53.050 0.026 0.000 0.704 219 N CB -1.104 37.391 38.487 0.014 0.000 0.968 219 N HN 0.393 nan 8.380 nan 0.000 0.547 220 A N -0.240 122.640 122.820 0.100 0.000 2.330 220 A HA 0.782 5.100 4.320 -0.004 0.000 0.329 220 A C 0.595 178.292 177.584 0.189 0.000 1.135 220 A CA -0.085 52.044 52.037 0.153 0.000 0.817 220 A CB 1.141 20.241 19.000 0.167 0.000 1.269 220 A HN 0.353 nan 8.150 nan 0.000 0.469 221 S N -0.218 115.549 115.700 0.112 0.000 2.672 221 S HA 0.596 5.064 4.470 -0.004 0.000 0.276 221 S C -0.234 174.278 174.600 -0.147 0.000 1.207 221 S CA -0.617 57.565 58.200 -0.030 0.000 1.002 221 S CB 1.135 64.317 63.200 -0.029 0.000 0.998 221 S HN 0.760 nan 8.310 nan 0.000 0.542 222 V N 3.697 123.358 119.914 -0.421 0.000 2.432 222 V HA 0.414 4.532 4.120 -0.004 0.000 0.275 222 V C -1.556 174.341 176.094 -0.327 0.000 1.043 222 V CA -1.382 60.559 62.300 -0.598 0.000 0.925 222 V CB 0.562 31.975 31.823 -0.684 0.000 0.985 222 V HN 0.871 nan 8.190 nan 0.000 0.466 223 P HA 0.325 nan 4.420 nan 0.000 0.278 223 P C -0.489 176.422 177.300 -0.647 0.000 1.266 223 P CA -0.521 62.331 63.100 -0.413 0.000 0.807 223 P CB 1.002 32.523 31.700 -0.300 0.000 1.094 224 S N 0.245 115.650 115.700 -0.492 0.000 2.523 224 S HA 0.274 4.742 4.470 -0.004 0.000 0.275 224 S C -0.456 173.943 174.600 -0.335 0.000 1.281 224 S CA -0.065 57.934 58.200 -0.335 0.000 1.050 224 S CB -0.375 62.714 63.200 -0.185 0.000 0.937 224 S HN 0.258 nan 8.310 nan 0.000 0.492 225 Y N 1.678 121.992 120.300 0.024 0.000 2.330 225 Y HA 0.513 5.056 4.550 -0.013 0.000 0.336 225 Y C 1.148 177.081 175.900 0.055 0.000 1.036 225 Y CA -0.643 57.484 58.100 0.045 0.000 1.125 225 Y CB 1.471 39.921 38.460 -0.017 0.000 1.194 225 Y HN 0.693 nan 8.280 nan 0.000 0.469 226 T N -0.554 114.141 114.554 0.237 0.000 2.838 226 T HA 0.861 5.208 4.350 -0.004 0.000 0.292 226 T C 0.233 175.030 174.700 0.162 0.000 1.113 226 T CA -0.298 61.901 62.100 0.165 0.000 1.008 226 T CB 1.583 70.531 68.868 0.134 0.000 1.259 226 T HN 1.299 nan 8.240 nan 0.000 0.520 227 G N 0.995 109.867 108.800 0.121 0.000 2.542 227 G HA2 -0.085 3.872 3.960 -0.004 0.000 0.235 227 G HA3 -0.085 3.872 3.960 -0.004 0.000 0.235 227 G C -0.325 174.659 174.900 0.140 0.000 1.286 227 G CA 0.277 45.444 45.100 0.112 0.000 0.904 227 G HN 1.416 nan 8.290 nan 0.000 0.577 228 H N 0.696 119.774 119.070 0.013 0.000 2.836 228 H HA 0.431 4.983 4.556 -0.007 0.000 0.368 228 H C 2.151 177.535 175.328 0.093 0.000 1.164 228 H CA 1.530 57.583 56.048 0.009 0.000 1.425 228 H CB 0.790 30.506 29.762 -0.078 0.000 1.414 228 H HN 0.902 nan 8.280 nan 0.000 0.614 229 T N 0.665 114.899 114.554 -0.535 0.000 3.129 229 T HA 0.521 4.869 4.350 -0.004 0.000 0.251 229 T C 0.343 174.938 174.700 -0.174 0.000 1.117 229 T CA 0.128 62.056 62.100 -0.287 0.000 1.034 229 T CB -0.069 68.656 68.868 -0.237 0.000 0.968 229 T HN 0.633 nan 8.240 nan 0.000 0.526 230 A N 0.796 123.414 122.820 -0.335 0.000 2.574 230 A HA 0.642 4.960 4.320 -0.004 0.000 0.297 230 A C 0.751 178.349 177.584 0.023 0.000 1.062 230 A CA -0.219 51.778 52.037 -0.067 0.000 0.686 230 A CB 1.041 20.010 19.000 -0.053 0.000 1.285 230 A HN 0.220 nan 8.150 nan 0.000 0.403 231 T N -3.185 111.287 114.554 -0.137 0.000 3.022 231 T HA 0.198 4.545 4.350 -0.004 0.000 0.250 231 T C -0.083 174.590 174.700 -0.044 0.000 1.060 231 T CA 0.566 62.634 62.100 -0.053 0.000 1.013 231 T CB -0.038 68.680 68.868 -0.249 0.000 0.982 231 T HN 0.873 nan 8.240 nan 0.000 0.508 232 W N 2.421 123.538 121.300 -0.306 0.000 2.563 232 W HA 0.600 5.256 4.660 -0.006 0.000 0.301 232 W C -2.129 174.229 176.519 -0.269 0.000 1.006 232 W CA -1.354 55.697 57.345 -0.489 0.000 1.382 232 W CB 1.129 30.222 29.460 -0.612 0.000 1.262 232 W HN -0.072 nan 8.180 nan 0.000 0.403 233 D N 3.784 123.819 120.400 -0.609 0.000 2.440 233 D HA 0.361 4.999 4.640 -0.004 0.000 0.252 233 D C 0.835 176.844 176.300 -0.486 0.000 1.180 233 D CA 0.048 53.806 54.000 -0.404 0.000 0.894 233 D CB 1.686 42.507 40.800 0.034 0.000 1.111 233 D HN 0.399 nan 8.370 nan 0.000 0.544 234 A N 2.467 124.935 122.820 -0.588 0.000 2.172 234 A HA -0.081 4.237 4.320 -0.004 0.000 0.216 234 A C 1.817 179.295 177.584 -0.177 0.000 1.154 234 A CA 1.634 53.432 52.037 -0.398 0.000 0.701 234 A CB -0.419 18.361 19.000 -0.366 0.000 0.789 234 A HN 0.565 nan 8.150 nan 0.000 0.465 235 T N -4.065 110.416 114.554 -0.123 0.000 3.100 235 T HA 0.031 4.379 4.350 -0.004 0.000 0.253 235 T C 1.231 175.929 174.700 -0.003 0.000 1.118 235 T CA 1.670 63.746 62.100 -0.039 0.000 1.058 235 T CB -0.243 68.620 68.868 -0.009 0.000 0.953 235 T HN 0.586 nan 8.240 nan 0.000 0.515 236 T N -2.533 112.023 114.554 0.003 0.000 3.046 236 T HA 0.267 4.615 4.350 -0.004 0.000 0.270 236 T C 0.252 174.996 174.700 0.073 0.000 0.920 236 T CA -0.527 61.600 62.100 0.045 0.000 0.874 236 T CB -0.159 68.747 68.868 0.064 0.000 1.214 236 T HN 0.278 nan 8.240 nan 0.000 0.536 237 N N 2.081 120.765 118.700 -0.027 0.000 2.425 237 N HA 0.239 4.977 4.740 -0.004 0.000 0.268 237 N C 1.353 176.838 175.510 -0.042 0.000 0.991 237 N CA 0.502 53.499 53.050 -0.088 0.000 0.931 237 N CB 2.215 40.447 38.487 -0.424 0.000 1.130 237 N HN 0.334 nan 8.380 nan 0.000 0.493 238 S N 4.180 119.914 115.700 0.058 0.000 2.382 238 S HA -0.107 4.361 4.470 -0.004 0.000 0.228 238 S C 1.898 176.676 174.600 0.296 0.000 1.027 238 S CA 0.686 58.985 58.200 0.165 0.000 0.991 238 S CB -0.272 63.046 63.200 0.197 0.000 0.823 238 S HN 0.662 nan 8.310 nan 0.000 0.469 239 I N 2.082 122.739 120.570 0.145 0.000 2.286 239 I HA -0.027 4.141 4.170 -0.004 0.000 0.245 239 I C 3.081 179.207 176.117 0.014 0.000 1.104 239 I CA 0.951 62.260 61.300 0.015 0.000 1.397 239 I CB -0.671 37.143 38.000 -0.311 0.000 1.072 239 I HN 0.410 nan 8.210 nan 0.000 0.417 240 A N 0.851 123.585 122.820 -0.142 0.000 1.933 240 A HA -0.252 4.066 4.320 -0.004 0.000 0.218 240 A C 2.389 179.927 177.584 -0.076 0.000 1.175 240 A CA 1.782 53.684 52.037 -0.224 0.000 0.628 240 A CB -0.501 18.089 19.000 -0.684 0.000 0.814 240 A HN 0.335 nan 8.150 nan 0.000 0.444 241 K N -1.777 118.609 120.400 -0.024 0.000 2.097 241 K HA -0.199 4.119 4.320 -0.004 0.000 0.206 241 K C 1.912 178.586 176.600 0.123 0.000 1.049 241 K CA 1.666 57.972 56.287 0.032 0.000 0.933 241 K CB -0.361 32.167 32.500 0.047 0.000 0.717 241 K HN 0.543 nan 8.250 nan 0.000 0.442 242 Y N 1.647 122.019 120.300 0.121 0.000 2.145 242 Y HA -0.202 4.345 4.550 -0.006 0.000 0.286 242 Y C 1.541 177.491 175.900 0.084 0.000 1.145 242 Y CA 2.251 60.446 58.100 0.158 0.000 1.148 242 Y CB -0.388 38.288 38.460 0.360 0.000 0.981 242 Y HN 0.216 nan 8.280 nan 0.000 0.507 243 N N -1.437 117.323 118.700 0.099 0.000 2.080 243 N HA -0.096 4.642 4.740 -0.004 0.000 0.189 243 N C -0.567 174.618 175.510 -0.540 0.000 1.036 243 N CA 0.999 53.947 53.050 -0.170 0.000 0.846 243 N CB -0.073 38.507 38.487 0.155 0.000 1.015 243 N HN 0.141 nan 8.380 nan 0.000 0.423 244 F N -0.624 119.354 119.950 0.047 0.000 2.769 244 F HA 0.367 4.892 4.527 -0.002 0.000 0.358 244 F C -2.068 173.709 175.800 -0.038 0.000 1.285 244 F CA -1.856 56.171 58.000 0.046 0.000 1.199 244 F CB 1.800 40.914 39.000 0.191 0.000 1.558 244 F HN -0.155 nan 8.300 nan 0.000 0.583 245 P HA -0.189 nan 4.420 nan 0.000 0.216 245 P C 0.691 178.008 177.300 0.029 0.000 1.154 245 P CA 1.688 64.802 63.100 0.023 0.000 0.865 245 P CB 0.299 32.002 31.700 0.005 0.000 0.789 246 D N -1.905 118.534 120.400 0.064 0.000 2.363 246 D HA 0.090 4.728 4.640 -0.004 0.000 0.214 246 D C 0.024 176.367 176.300 0.072 0.000 1.093 246 D CA 0.297 54.331 54.000 0.056 0.000 0.837 246 D CB 0.005 40.840 40.800 0.057 0.000 0.948 246 D HN 0.096 nan 8.370 nan 0.000 0.507 247 S N 2.284 118.043 115.700 0.098 0.000 2.528 247 S HA 0.269 4.737 4.470 -0.004 0.000 0.277 247 S C -2.167 172.445 174.600 0.020 0.000 1.297 247 S CA -0.919 57.345 58.200 0.106 0.000 1.052 247 S CB 1.270 64.597 63.200 0.212 0.000 0.917 247 S HN 0.005 nan 8.310 nan 0.000 0.492 248 P HA 0.187 nan 4.420 nan 0.000 0.269 248 P C -0.607 176.705 177.300 0.019 0.000 1.209 248 P CA -0.228 62.885 63.100 0.022 0.000 0.776 248 P CB 0.368 32.091 31.700 0.038 0.000 0.876 249 A N 2.640 125.448 122.820 -0.020 0.000 2.520 249 A HA 0.135 4.453 4.320 -0.004 0.000 0.235 249 A C 0.176 177.802 177.584 0.070 0.000 1.065 249 A CA 0.414 52.438 52.037 -0.022 0.000 0.764 249 A CB -0.196 18.790 19.000 -0.023 0.000 1.002 249 A HN 0.582 nan 8.150 nan 0.000 0.502 250 E N -0.885 119.397 120.200 0.137 0.000 2.343 250 E HA 0.393 4.741 4.350 -0.004 0.000 0.270 250 E C -1.927 174.749 176.600 0.128 0.000 0.895 250 E CA -0.442 56.056 56.400 0.162 0.000 0.767 250 E CB 2.189 32.026 29.700 0.228 0.000 1.248 250 E HN 0.618 nan 8.360 nan 0.000 0.440 251 Y N 2.915 123.213 120.300 -0.004 0.000 2.478 251 Y HA 0.306 4.860 4.550 0.005 0.000 0.329 251 Y C -0.118 175.756 175.900 -0.044 0.000 0.967 251 Y CA -0.137 57.917 58.100 -0.076 0.000 1.255 251 Y CB 0.306 38.663 38.460 -0.172 0.000 1.103 251 Y HN 0.463 nan 8.280 nan 0.000 0.497 252 L N 3.315 124.474 121.223 -0.107 0.000 2.920 252 L HA 0.358 4.696 4.340 -0.004 0.000 0.257 252 L C -0.658 176.213 176.870 0.002 0.000 1.150 252 L CA -0.009 54.880 54.840 0.082 0.000 0.959 252 L CB 0.512 42.653 42.059 0.137 0.000 1.321 252 L HN 0.466 nan 8.230 nan 0.000 0.555 253 D N -0.395 119.798 120.400 -0.346 0.000 2.192 253 D HA 0.558 5.195 4.640 -0.004 0.000 0.246 253 D C -1.132 174.958 176.300 -0.351 0.000 1.042 253 D CA 0.052 53.941 54.000 -0.185 0.000 0.847 253 D CB 1.345 42.085 40.800 -0.100 0.000 1.186 253 D HN -0.139 nan 8.370 nan 0.000 0.461 254 Y N 0.391 120.788 120.300 0.161 0.000 2.615 254 Y HA 0.600 5.135 4.550 -0.025 0.000 0.341 254 Y C -0.582 175.408 175.900 0.150 0.000 1.089 254 Y CA -1.131 57.105 58.100 0.228 0.000 1.049 254 Y CB 1.581 40.202 38.460 0.267 0.000 1.296 254 Y HN 0.179 nan 8.280 nan 0.000 0.470 255 I N 4.025 124.796 120.570 0.336 0.000 2.540 255 I HA 0.427 4.595 4.170 -0.004 0.000 0.280 255 I C -1.113 175.122 176.117 0.195 0.000 1.083 255 I CA -0.395 61.026 61.300 0.201 0.000 1.080 255 I CB 1.058 39.139 38.000 0.135 0.000 1.205 255 I HN 0.503 nan 8.210 nan 0.000 0.459 256 I N 2.116 122.789 120.570 0.171 0.000 2.892 256 I HA 0.973 5.140 4.170 -0.004 0.000 0.306 256 I C -0.463 175.726 176.117 0.121 0.000 1.078 256 I CA -0.823 60.577 61.300 0.166 0.000 1.032 256 I CB 2.258 40.402 38.000 0.239 0.000 1.229 256 I HN 0.450 nan 8.210 nan 0.000 0.435 257 A N 2.573 125.465 122.820 0.119 0.000 2.312 257 A HA 0.580 4.898 4.320 -0.004 0.000 0.326 257 A C -0.054 177.601 177.584 0.119 0.000 1.172 257 A CA -0.535 51.576 52.037 0.123 0.000 0.821 257 A CB 1.254 20.341 19.000 0.144 0.000 1.166 257 A HN 0.803 nan 8.150 nan 0.000 0.493 258 S N 0.840 116.611 115.700 0.118 0.000 2.531 258 S HA 0.127 4.594 4.470 -0.004 0.000 0.279 258 S C 0.873 175.557 174.600 0.141 0.000 1.305 258 S CA -0.178 58.100 58.200 0.131 0.000 1.058 258 S CB 0.245 63.545 63.200 0.166 0.000 0.899 258 S HN 0.621 nan 8.310 nan 0.000 0.493 259 K N 2.667 123.124 120.400 0.094 0.000 2.418 259 K HA 0.032 4.349 4.320 -0.004 0.000 0.195 259 K C 0.365 176.969 176.600 0.007 0.000 1.035 259 K CA 0.454 56.770 56.287 0.050 0.000 1.003 259 K CB 0.097 32.612 32.500 0.025 0.000 0.793 259 K HN 0.598 nan 8.250 nan 0.000 0.494 260 D N 0.107 120.514 120.400 0.011 0.000 2.349 260 D HA 0.010 4.648 4.640 -0.004 0.000 0.224 260 D C 0.317 176.321 176.300 -0.493 0.000 1.029 260 D CA 0.798 54.687 54.000 -0.185 0.000 0.879 260 D CB 0.259 40.945 40.800 -0.190 0.000 0.906 260 D HN 0.280 nan 8.370 nan 0.000 0.528 261 H N -0.703 118.333 119.070 -0.056 0.000 3.971 261 H HA 0.584 5.140 4.556 0.001 0.000 0.370 261 H C -0.259 175.001 175.328 -0.115 0.000 1.647 261 H CA -0.795 55.201 56.048 -0.087 0.000 1.211 261 H CB 0.120 29.832 29.762 -0.083 0.000 1.343 261 H HN -0.183 nan 8.280 nan 0.000 0.748 262 A N 0.861 123.633 122.820 -0.080 0.000 2.505 262 A HA 0.104 4.421 4.320 -0.004 0.000 0.271 262 A C -0.557 176.976 177.584 -0.085 0.000 1.112 262 A CA -0.108 51.738 52.037 -0.318 0.000 0.781 262 A CB -1.165 17.191 19.000 -1.072 0.000 1.059 262 A HN 0.561 nan 8.150 nan 0.000 0.508 263 N N 3.587 122.300 118.700 0.022 0.000 2.408 263 N HA 0.422 5.159 4.740 -0.004 0.000 0.257 263 N C -2.740 172.905 175.510 0.225 0.000 1.064 263 N CA -0.855 52.265 53.050 0.118 0.000 0.952 263 N CB 0.594 39.116 38.487 0.058 0.000 1.093 263 N HN 0.397 nan 8.380 nan 0.000 0.490 264 P HA 0.043 nan 4.420 nan 0.000 0.267 264 P C 0.493 177.873 177.300 0.134 0.000 1.205 264 P CA -0.199 63.041 63.100 0.232 0.000 0.765 264 P CB 0.759 32.515 31.700 0.093 0.000 0.828 265 S N 2.220 118.004 115.700 0.141 0.000 2.423 265 S HA -0.121 4.347 4.470 -0.004 0.000 0.231 265 S C 0.298 174.998 174.600 0.166 0.000 1.014 265 S CA 0.785 59.060 58.200 0.125 0.000 0.965 265 S CB -0.560 62.709 63.200 0.115 0.000 0.785 265 S HN 0.550 nan 8.310 nan 0.000 0.495 266 Y N -0.182 120.123 120.300 0.008 0.000 2.441 266 Y HA 0.683 5.233 4.550 0.000 0.000 0.334 266 Y C -1.476 174.412 175.900 -0.020 0.000 1.061 266 Y CA -1.546 56.549 58.100 -0.010 0.000 1.032 266 Y CB 1.557 40.010 38.460 -0.012 0.000 1.266 266 Y HN 0.230 nan 8.280 nan 0.000 0.441 267 I N 6.132 126.291 120.570 -0.686 0.000 2.548 267 I HA 0.423 4.591 4.170 -0.004 0.000 0.287 267 I C -1.750 173.974 176.117 -0.656 0.000 1.103 267 I CA -0.315 60.692 61.300 -0.488 0.000 1.049 267 I CB 1.438 39.312 38.000 -0.210 0.000 1.232 267 I HN 0.813 nan 8.210 nan 0.000 0.429 268 E N 6.583 126.497 120.200 -0.477 0.000 2.227 268 E HA 0.445 4.793 4.350 -0.004 0.000 0.268 268 E C -1.342 175.207 176.600 -0.085 0.000 0.907 268 E CA -0.769 55.457 56.400 -0.290 0.000 0.786 268 E CB 1.784 31.431 29.700 -0.088 0.000 1.191 268 E HN 0.676 nan 8.360 nan 0.000 0.411 269 N N 3.441 122.128 118.700 -0.022 0.000 2.483 269 N HA 0.170 4.908 4.740 -0.004 0.000 0.267 269 N C -1.327 174.296 175.510 0.188 0.000 0.998 269 N CA -0.441 52.681 53.050 0.121 0.000 0.918 269 N CB 1.566 40.203 38.487 0.251 0.000 1.215 269 N HN 0.255 nan 8.380 nan 0.000 0.500 270 K N 2.845 123.332 120.400 0.144 0.000 2.274 270 K HA 0.346 4.664 4.320 -0.004 0.000 0.262 270 K C -0.981 175.685 176.600 0.110 0.000 0.961 270 K CA -0.534 55.836 56.287 0.138 0.000 0.833 270 K CB 1.286 33.846 32.500 0.100 0.000 1.102 270 K HN 0.149 nan 8.250 nan 0.000 0.436 271 V N 6.378 126.366 119.914 0.124 0.000 2.406 271 V HA 0.254 4.372 4.120 -0.004 0.000 0.272 271 V C 0.211 176.307 176.094 0.004 0.000 1.043 271 V CA -0.609 61.730 62.300 0.064 0.000 0.915 271 V CB 0.719 32.601 31.823 0.099 0.000 0.988 271 V HN 0.686 nan 8.190 nan 0.000 0.466 272 L N 4.587 125.761 121.223 -0.082 0.000 2.387 272 L HA 0.557 4.895 4.340 -0.004 0.000 0.266 272 L C 0.315 176.943 176.870 -0.404 0.000 1.059 272 L CA -0.520 54.219 54.840 -0.169 0.000 0.801 272 L CB 1.102 43.082 42.059 -0.132 0.000 1.223 272 L HN 0.568 nan 8.230 nan 0.000 0.456 273 Q N 1.624 121.146 119.800 -0.463 0.000 2.719 273 Q HA 0.257 4.594 4.340 -0.004 0.000 0.376 273 Q C -2.362 173.441 176.000 -0.329 0.000 0.856 273 Q CA -1.539 53.804 55.803 -0.767 0.000 1.038 273 Q CB 0.890 29.110 28.738 -0.864 0.000 1.418 273 Q HN 0.383 nan 8.270 nan 0.000 0.395 274 P HA 0.076 nan 4.420 nan 0.000 0.271 274 P C -0.576 176.835 177.300 0.185 0.000 1.216 274 P CA -0.091 63.028 63.100 0.032 0.000 0.776 274 P CB 1.076 32.745 31.700 -0.051 0.000 0.881 275 K N 1.387 121.895 120.400 0.181 0.000 2.221 275 K HA 0.373 4.691 4.320 -0.004 0.000 0.258 275 K C 0.472 177.056 176.600 -0.028 0.000 0.944 275 K CA -0.513 55.819 56.287 0.075 0.000 0.823 275 K CB 2.005 34.530 32.500 0.042 0.000 1.113 275 K HN 0.601 nan 8.250 nan 0.000 0.431 276 S N 1.796 117.263 115.700 -0.388 0.000 2.693 276 S HA 0.593 5.061 4.470 -0.004 0.000 0.276 276 S C -2.431 172.128 174.600 -0.068 0.000 1.192 276 S CA -1.278 56.581 58.200 -0.568 0.000 0.994 276 S CB 1.019 63.635 63.200 -0.973 0.000 1.012 276 S HN 0.201 nan 8.310 nan 0.000 0.550 277 P HA 0.165 nan 4.420 nan 0.000 0.270 277 P C -0.665 176.738 177.300 0.171 0.000 1.223 277 P CA -0.340 62.824 63.100 0.107 0.000 0.785 277 P CB 0.278 32.055 31.700 0.128 0.000 0.923 278 Q N 2.074 121.941 119.800 0.112 0.000 2.337 278 Q HA 0.150 4.488 4.340 -0.004 0.000 0.270 278 Q C -0.902 175.214 176.000 0.192 0.000 1.002 278 Q CA 0.121 55.966 55.803 0.072 0.000 0.888 278 Q CB 0.369 29.105 28.738 -0.003 0.000 1.222 278 Q HN 0.476 nan 8.270 nan 0.000 0.400 279 W N 2.154 123.495 121.300 0.068 0.000 3.033 279 W HA 0.589 5.248 4.660 -0.003 0.000 0.336 279 W C -1.404 175.191 176.519 0.125 0.000 1.173 279 W CA -1.008 56.391 57.345 0.089 0.000 1.185 279 W CB 0.496 30.019 29.460 0.104 0.000 1.425 279 W HN 0.668 nan 8.180 nan 0.000 0.536 280 T N -0.217 114.502 114.554 0.275 0.000 2.906 280 T HA 0.754 5.102 4.350 -0.004 0.000 0.295 280 T C -0.709 174.138 174.700 0.246 0.000 1.061 280 T CA -0.573 61.601 62.100 0.124 0.000 1.000 280 T CB 1.716 70.593 68.868 0.016 0.000 1.103 280 T HN 1.109 nan 8.240 nan 0.000 0.486 281 V N -1.385 118.635 119.914 0.178 0.000 3.114 281 V HA 0.883 5.001 4.120 -0.004 0.000 0.308 281 V C -0.616 175.507 176.094 0.049 0.000 1.168 281 V CA -0.899 61.482 62.300 0.136 0.000 1.015 281 V CB 1.702 33.623 31.823 0.162 0.000 1.050 281 V HN 1.069 nan 8.190 nan 0.000 0.433 282 T N 2.322 116.862 114.554 -0.024 0.000 2.792 282 T HA 0.667 5.015 4.350 -0.004 0.000 0.280 282 T C -0.431 174.188 174.700 -0.136 0.000 0.990 282 T CA -0.255 61.813 62.100 -0.053 0.000 0.960 282 T CB 1.294 70.101 68.868 -0.101 0.000 0.939 282 T HN 1.036 nan 8.240 nan 0.000 0.439 283 S N 2.743 118.413 115.700 -0.051 0.000 2.707 283 S HA 0.413 4.880 4.470 -0.004 0.000 0.303 283 S C -1.022 173.577 174.600 -0.003 0.000 1.132 283 S CA -0.701 57.343 58.200 -0.259 0.000 1.046 283 S CB 0.153 63.186 63.200 -0.277 0.000 1.004 283 S HN 0.894 nan 8.310 nan 0.000 0.483 284 W N 5.369 126.715 121.300 0.075 0.000 5.721 284 W HA -0.271 4.387 4.660 -0.004 0.000 0.406 284 W C 0.011 176.766 176.519 0.394 0.000 1.576 284 W CA 0.049 57.528 57.345 0.223 0.000 0.977 284 W CB -2.460 27.137 29.460 0.228 0.000 2.771 284 W HN 0.846 nan 8.180 nan 0.000 1.435 285 F N -2.501 117.556 119.950 0.179 0.000 2.973 285 F HA -0.319 4.206 4.527 -0.003 0.000 0.299 285 F C 1.103 176.940 175.800 0.063 0.000 0.737 285 F CA 1.689 59.750 58.000 0.103 0.000 1.151 285 F CB -1.728 37.337 39.000 0.109 0.000 1.440 285 F HN 0.326 nan 8.300 nan 0.000 0.367 286 Q N 0.254 120.175 119.800 0.202 0.000 2.330 286 Q HA 0.428 4.765 4.340 -0.004 0.000 0.269 286 Q C -0.170 175.721 176.000 -0.181 0.000 1.022 286 Q CA -0.982 54.824 55.803 0.006 0.000 0.796 286 Q CB 2.625 31.415 28.738 0.086 0.000 1.271 286 Q HN 0.197 nan 8.270 nan 0.000 0.450 287 K N 2.430 122.631 120.400 -0.332 0.000 2.205 287 K HA 0.374 4.692 4.320 -0.004 0.000 0.279 287 K C -1.509 174.733 176.600 -0.596 0.000 1.027 287 K CA -0.163 55.945 56.287 -0.297 0.000 0.932 287 K CB 0.632 33.023 32.500 -0.182 0.000 1.032 287 K HN 0.473 nan 8.250 nan 0.000 0.466 288 Y N 0.761 120.943 120.300 -0.196 0.000 2.477 288 Y HA 0.250 4.799 4.550 -0.002 0.000 0.347 288 Y C 0.026 175.619 175.900 -0.510 0.000 0.981 288 Y CA -0.885 56.991 58.100 -0.373 0.000 1.033 288 Y CB 2.306 40.490 38.460 -0.460 0.000 1.245 288 Y HN 0.615 nan 8.280 nan 0.000 0.455 289 T N -0.763 113.457 114.554 -0.556 0.000 2.856 289 T HA 0.787 5.135 4.350 -0.004 0.000 0.283 289 T C -1.294 172.817 174.700 -0.981 0.000 1.008 289 T CA -0.715 61.031 62.100 -0.591 0.000 0.997 289 T CB 0.993 69.656 68.868 -0.342 0.000 0.992 289 T HN 0.465 nan 8.240 nan 0.000 0.454 290 Y N 1.346 121.193 120.300 -0.754 0.000 2.609 290 Y HA 0.564 5.115 4.550 0.001 0.000 0.342 290 Y C 0.596 176.111 175.900 -0.643 0.000 1.058 290 Y CA -1.221 56.419 58.100 -0.767 0.000 1.055 290 Y CB 2.000 39.772 38.460 -1.147 0.000 1.292 290 Y HN 0.802 nan 8.280 nan 0.000 0.476 291 N N -0.436 118.211 118.700 -0.089 0.000 2.466 291 N HA 0.149 4.887 4.740 -0.004 0.000 0.272 291 N C -1.475 174.084 175.510 0.081 0.000 1.455 291 N CA -0.183 52.870 53.050 0.004 0.000 0.875 291 N CB 0.509 38.983 38.487 -0.022 0.000 1.372 291 N HN 0.582 nan 8.380 nan 0.000 0.492 292 D N -0.080 120.463 120.400 0.237 0.000 2.575 292 D HA 0.221 4.859 4.640 -0.004 0.000 0.236 292 D C 0.142 176.615 176.300 0.288 0.000 1.075 292 D CA -0.444 53.678 54.000 0.204 0.000 0.860 292 D CB 1.681 42.600 40.800 0.200 0.000 1.475 292 D HN -0.022 nan 8.370 nan 0.000 0.474 293 Y N 0.411 120.892 120.300 0.301 0.000 2.457 293 Y HA 0.021 4.571 4.550 0.000 0.000 0.292 293 Y C 1.484 177.454 175.900 0.117 0.000 1.125 293 Y CA 0.435 58.663 58.100 0.215 0.000 1.254 293 Y CB 0.598 39.221 38.460 0.272 0.000 1.012 293 Y HN 0.196 nan 8.280 nan 0.000 0.555 294 S N -1.129 114.727 115.700 0.261 0.000 2.615 294 S HA 0.101 4.569 4.470 -0.004 0.000 0.268 294 S C -0.429 174.154 174.600 -0.029 0.000 1.146 294 S CA -0.355 57.902 58.200 0.096 0.000 0.818 294 S CB 0.614 63.818 63.200 0.006 0.000 1.111 294 S HN 0.289 nan 8.310 nan 0.000 0.465 295 D N 0.397 120.668 120.400 -0.215 0.000 2.347 295 D HA 0.024 4.662 4.640 -0.004 0.000 0.215 295 D C 0.299 176.487 176.300 -0.186 0.000 0.976 295 D CA 0.755 54.580 54.000 -0.290 0.000 0.884 295 D CB -0.351 40.186 40.800 -0.439 0.000 0.915 295 D HN 0.557 nan 8.370 nan 0.000 0.526 296 H N -0.761 118.256 119.070 -0.089 0.000 2.533 296 H HA 0.276 4.852 4.556 0.033 0.000 0.343 296 H C -0.625 174.726 175.328 0.038 0.000 1.160 296 H CA -0.647 55.392 56.048 -0.014 0.000 1.218 296 H CB 1.342 31.150 29.762 0.076 0.000 1.566 296 H HN -0.009 nan 8.280 nan 0.000 0.522 297 Y N 1.778 122.189 120.300 0.185 0.000 2.376 297 Y HA 0.191 4.735 4.550 -0.010 0.000 0.325 297 Y C -1.769 174.049 175.900 -0.136 0.000 1.199 297 Y CA -2.098 55.999 58.100 -0.006 0.000 1.206 297 Y CB 1.481 39.912 38.460 -0.048 0.000 1.229 297 Y HN 0.439 nan 8.280 nan 0.000 0.480 298 P HA 0.159 nan 4.420 nan 0.000 0.279 298 P C -1.159 176.069 177.300 -0.120 0.000 1.252 298 P CA -0.265 62.596 63.100 -0.399 0.000 0.811 298 P CB 1.993 33.251 31.700 -0.736 0.000 1.035 299 V N 2.054 121.945 119.914 -0.039 0.000 2.409 299 V HA 0.284 4.402 4.120 -0.004 0.000 0.291 299 V C 0.360 176.478 176.094 0.040 0.000 1.020 299 V CA -0.456 61.850 62.300 0.010 0.000 0.848 299 V CB 1.173 33.010 31.823 0.023 0.000 0.990 299 V HN 0.583 nan 8.190 nan 0.000 0.430 300 E N 3.564 123.796 120.200 0.052 0.000 2.134 300 E HA 0.687 5.035 4.350 -0.004 0.000 0.278 300 E C -0.482 176.159 176.600 0.069 0.000 0.959 300 E CA -0.510 55.927 56.400 0.061 0.000 0.783 300 E CB 1.461 31.199 29.700 0.064 0.000 1.095 300 E HN 0.836 nan 8.360 nan 0.000 0.399 301 A N 3.623 126.480 122.820 0.062 0.000 2.317 301 A HA 0.537 4.855 4.320 -0.004 0.000 0.327 301 A C -0.519 177.091 177.584 0.043 0.000 1.178 301 A CA -0.562 51.505 52.037 0.049 0.000 0.817 301 A CB 1.627 20.656 19.000 0.047 0.000 1.189 301 A HN 0.570 nan 8.150 nan 0.000 0.489 302 T N 2.649 117.226 114.554 0.038 0.000 2.791 302 T HA 0.542 4.890 4.350 -0.004 0.000 0.288 302 T C -0.734 173.980 174.700 0.023 0.000 0.999 302 T CA 0.112 62.249 62.100 0.061 0.000 0.952 302 T CB 0.222 69.174 68.868 0.140 0.000 0.938 302 T HN 0.379 nan 8.240 nan 0.000 0.444 303 I N 2.470 123.034 120.570 -0.011 0.000 2.382 303 I HA 0.358 4.526 4.170 -0.004 0.000 0.286 303 I C 0.456 176.522 176.117 -0.084 0.000 1.002 303 I CA -0.408 60.846 61.300 -0.075 0.000 1.135 303 I CB 1.935 39.843 38.000 -0.154 0.000 1.288 303 I HN 0.478 nan 8.210 nan 0.000 0.448 304 S N 7.257 122.954 115.700 -0.006 0.000 2.499 304 S HA 0.631 5.099 4.470 -0.004 0.000 0.275 304 S C -0.066 174.464 174.600 -0.116 0.000 1.257 304 S CA -0.355 57.845 58.200 0.000 0.000 1.050 304 S CB 0.175 63.446 63.200 0.117 0.000 0.937 304 S HN 0.495 nan 8.310 nan 0.000 0.490 305 M N 0.000 119.516 119.600 -0.140 0.000 2.572 305 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 305 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 305 M CB 0.000 32.446 32.600 -0.256 0.000 1.302 305 M HN 0.000 nan 8.290 nan 0.000 0.411