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_A DATA FIRST_RESID 7 DATA SEQUENCE NDTLKVMTHN VYMLSTNLYP NWGQTERADL IGAADYIKNQ DVVILNEVFD DATA SEQUENCE NSASDRLLGN LKKEYPNQTA VLGRSSGSEW DKTLGNYSSS TPEDGGVAIV DATA SEQUENCE SKWPIAEKIQ YVFAKGCXXX XLSNKGFVYT 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 0.000 175.494 175.510 -0.027 0.000 1.280 7 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 7 N CB 0.000 38.496 38.487 0.015 0.000 1.341 8 D N 0.128 120.516 120.400 -0.020 0.000 2.690 8 D HA 0.243 4.883 4.640 0.000 0.000 0.236 8 D C -0.717 175.558 176.300 -0.042 0.000 1.218 8 D CA 0.577 54.559 54.000 -0.029 0.000 0.829 8 D CB -0.149 40.645 40.800 -0.009 0.000 1.009 8 D HN 0.249 nan 8.370 nan 0.000 0.482 9 T N 0.577 115.107 114.554 -0.039 0.000 2.886 9 T HA 0.466 4.816 4.350 0.000 0.000 0.292 9 T C -0.835 173.841 174.700 -0.040 0.000 1.012 9 T CA -0.629 61.452 62.100 -0.032 0.000 0.982 9 T CB 2.141 71.013 68.868 0.008 0.000 1.018 9 T HN -0.075 nan 8.240 nan 0.000 0.451 10 L N 3.278 124.464 121.223 -0.061 0.000 2.333 10 L HA 0.662 5.002 4.340 0.000 0.000 0.280 10 L C -1.030 175.844 176.870 0.006 0.000 1.004 10 L CA -0.476 54.335 54.840 -0.047 0.000 0.820 10 L CB 1.013 43.002 42.059 -0.116 0.000 1.247 10 L HN 0.292 nan 8.230 nan 0.000 0.416 11 K N 5.021 125.455 120.400 0.056 0.000 2.339 11 K HA 0.608 4.928 4.320 0.000 0.000 0.264 11 K C -1.383 175.261 176.600 0.074 0.000 0.986 11 K CA -0.450 55.880 56.287 0.072 0.000 0.866 11 K CB 1.959 34.518 32.500 0.097 0.000 1.103 11 K HN 0.427 nan 8.250 nan 0.000 0.441 12 V N 3.947 123.893 119.914 0.053 0.000 2.656 12 V HA 0.511 4.631 4.120 0.000 0.000 0.307 12 V C -0.260 175.858 176.094 0.040 0.000 1.051 12 V CA -0.922 61.404 62.300 0.043 0.000 0.893 12 V CB 2.070 33.917 31.823 0.041 0.000 0.999 12 V HN 0.752 nan 8.190 nan 0.000 0.426 13 M N 3.350 122.961 119.600 0.019 0.000 2.535 13 M HA 0.703 5.183 4.480 0.000 0.000 0.314 13 M C -0.855 175.461 176.300 0.027 0.000 1.153 13 M CA -0.098 55.218 55.300 0.027 0.000 0.924 13 M CB 2.368 34.982 32.600 0.023 0.000 1.710 13 M HN 0.726 nan 8.290 nan 0.000 0.451 14 T N 2.586 117.170 114.554 0.050 0.000 2.861 14 T HA 0.469 4.819 4.350 0.000 0.000 0.287 14 T C -2.022 172.746 174.700 0.115 0.000 1.003 14 T CA -0.310 61.826 62.100 0.061 0.000 0.977 14 T CB 0.796 69.699 68.868 0.059 0.000 0.996 14 T HN 0.865 nan 8.240 nan 0.000 0.448 15 H N 4.134 123.192 119.070 -0.020 0.000 3.017 15 H HA 0.326 4.882 4.556 0.000 0.000 0.340 15 H C -0.884 174.388 175.328 -0.093 0.000 1.014 15 H CA -0.863 55.176 56.048 -0.016 0.000 1.341 15 H CB 1.058 30.858 29.762 0.064 0.000 1.739 15 H HN 0.519 nan 8.280 nan 0.000 0.506 16 N N 4.619 123.286 118.700 -0.055 0.000 2.415 16 N HA -0.006 4.734 4.740 0.000 0.000 0.246 16 N C 0.834 176.104 175.510 -0.400 0.000 1.078 16 N CA -0.004 52.839 53.050 -0.344 0.000 0.942 16 N CB 1.176 39.265 38.487 -0.664 0.000 1.140 16 N HN 0.507 nan 8.380 nan 0.000 0.501 17 V N 2.605 122.277 119.914 -0.403 0.000 3.646 17 V HA 0.144 4.264 4.120 0.000 0.000 0.277 17 V C 0.481 176.495 176.094 -0.134 0.000 1.274 17 V CA -0.368 61.703 62.300 -0.381 0.000 1.164 17 V CB -1.941 29.699 31.823 -0.305 0.000 0.926 17 V HN 0.656 nan 8.190 nan 0.000 0.442 18 Y N 1.156 121.294 120.300 -0.270 0.000 2.988 18 Y HA -0.274 4.276 4.550 0.000 0.000 0.193 18 Y C 0.310 176.091 175.900 -0.198 0.000 1.388 18 Y CA 0.440 58.412 58.100 -0.214 0.000 0.904 18 Y CB -1.317 36.996 38.460 -0.245 0.000 1.297 18 Y HN 0.529 nan 8.280 nan 0.000 0.432 19 M N 4.530 124.006 119.600 -0.207 0.000 2.986 19 M HA 0.279 4.759 4.480 0.000 0.000 0.241 19 M C -0.177 176.091 176.300 -0.054 0.000 1.191 19 M CA -0.295 54.896 55.300 -0.182 0.000 1.143 19 M CB 0.143 32.668 32.600 -0.125 0.000 1.242 19 M HN 0.194 nan 8.290 nan 0.000 0.543 20 L N 0.328 121.443 121.223 -0.181 0.000 2.482 20 L HA 0.121 4.462 4.340 0.000 0.000 0.273 20 L C 1.171 178.109 176.870 0.114 0.000 1.228 20 L CA 0.011 54.862 54.840 0.020 0.000 0.827 20 L CB 0.484 42.444 42.059 -0.165 0.000 1.099 20 L HN 0.474 nan 8.230 nan 0.000 0.494 21 S N -0.088 115.705 115.700 0.155 0.000 2.537 21 S HA -0.013 4.458 4.470 0.000 0.000 0.286 21 S C 1.284 175.962 174.600 0.131 0.000 1.299 21 S CA -0.174 58.099 58.200 0.121 0.000 1.067 21 S CB 0.652 63.897 63.200 0.074 0.000 0.864 21 S HN 0.765 nan 8.310 nan 0.000 0.494 22 T N 2.249 116.856 114.554 0.088 0.000 3.113 22 T HA -0.004 4.346 4.350 0.000 0.000 0.263 22 T C 1.203 175.927 174.700 0.040 0.000 1.143 22 T CA 1.088 63.235 62.100 0.077 0.000 1.090 22 T CB -0.600 68.295 68.868 0.046 0.000 0.922 22 T HN 0.739 nan 8.240 nan 0.000 0.521 23 N N 0.520 119.235 118.700 0.026 0.000 2.409 23 N HA 0.204 4.945 4.740 0.000 0.000 0.179 23 N C 1.469 176.952 175.510 -0.045 0.000 1.032 23 N CA 0.571 53.617 53.050 -0.007 0.000 0.898 23 N CB -0.061 38.422 38.487 -0.006 0.000 0.971 23 N HN 0.362 nan 8.380 nan 0.000 0.441 24 L N -1.325 119.863 121.223 -0.058 0.000 2.500 24 L HA 0.155 4.495 4.340 0.000 0.000 0.219 24 L C -0.358 176.240 176.870 -0.454 0.000 1.057 24 L CA 0.342 55.041 54.840 -0.235 0.000 0.854 24 L CB 0.402 42.330 42.059 -0.218 0.000 1.078 24 L HN 0.111 nan 8.230 nan 0.000 0.480 25 Y N 0.349 120.688 120.300 0.066 0.000 2.662 25 Y HA 0.271 4.821 4.550 0.000 0.000 0.358 25 Y C -1.725 174.201 175.900 0.043 0.000 1.041 25 Y CA -2.101 56.056 58.100 0.095 0.000 1.184 25 Y CB 0.479 39.092 38.460 0.254 0.000 1.114 25 Y HN -0.112 nan 8.280 nan 0.000 0.650 26 P HA -0.122 nan 4.420 nan 0.000 0.220 26 P C -0.280 177.017 177.300 -0.005 0.000 1.148 26 P CA 1.319 64.427 63.100 0.014 0.000 0.803 26 P CB 0.414 32.090 31.700 -0.039 0.000 0.782 27 N N -1.460 117.204 118.700 -0.060 0.000 2.610 27 N HA 0.149 4.889 4.740 0.000 0.000 0.309 27 N C -0.261 175.174 175.510 -0.124 0.000 1.536 27 N CA -0.304 52.673 53.050 -0.121 0.000 0.954 27 N CB -0.309 38.014 38.487 -0.274 0.000 1.310 27 N HN 0.160 nan 8.380 nan 0.000 0.502 28 W N 0.059 121.358 121.300 -0.003 0.000 3.102 28 W HA 0.270 4.930 4.660 0.001 0.000 0.401 28 W C 1.100 177.593 176.519 -0.044 0.000 1.070 28 W CA -0.590 56.752 57.345 -0.005 0.000 1.921 28 W CB 0.726 30.124 29.460 -0.102 0.000 1.118 28 W HN 0.311 nan 8.180 nan 0.000 0.647 29 G N 1.410 110.325 108.800 0.192 0.000 2.225 29 G HA2 -0.433 3.527 3.960 0.000 0.000 0.267 29 G HA3 -0.433 3.527 3.960 0.000 0.000 0.267 29 G C 0.792 175.554 174.900 -0.229 0.000 1.024 29 G CA 0.804 45.859 45.100 -0.076 0.000 0.784 29 G HN 0.355 nan 8.290 nan 0.000 0.507 30 Q N -0.554 119.195 119.800 -0.084 0.000 2.061 30 Q HA -0.046 4.294 4.340 0.000 0.000 0.204 30 Q C 2.860 178.794 176.000 -0.109 0.000 0.984 30 Q CA 2.477 58.216 55.803 -0.106 0.000 0.846 30 Q CB -0.475 28.238 28.738 -0.042 0.000 0.902 30 Q HN 0.549 nan 8.270 nan 0.000 0.421 31 T N 0.393 114.904 114.554 -0.072 0.000 2.708 31 T HA -0.202 4.148 4.350 0.000 0.000 0.266 31 T C 1.674 176.328 174.700 -0.077 0.000 1.037 31 T CA 1.515 63.581 62.100 -0.056 0.000 1.146 31 T CB -0.254 68.596 68.868 -0.029 0.000 0.865 31 T HN 0.403 nan 8.240 nan 0.000 0.435 32 E N 0.776 120.914 120.200 -0.104 0.000 2.077 32 E HA -0.133 4.218 4.350 0.000 0.000 0.193 32 E C 2.400 178.890 176.600 -0.182 0.000 0.989 32 E CA 0.910 57.241 56.400 -0.115 0.000 0.800 32 E CB 0.032 29.674 29.700 -0.097 0.000 0.746 32 E HN 0.340 nan 8.360 nan 0.000 0.452 33 R N -0.221 120.090 120.500 -0.316 0.000 2.148 33 R HA -0.046 4.295 4.340 0.000 0.000 0.227 33 R C 2.303 178.553 176.300 -0.082 0.000 1.103 33 R CA 0.763 56.697 56.100 -0.276 0.000 0.983 33 R CB -0.150 29.911 30.300 -0.399 0.000 0.874 33 R HN 0.168 nan 8.270 nan 0.000 0.451 34 A N 1.385 124.156 122.820 -0.083 0.000 1.933 34 A HA -0.183 4.137 4.320 0.000 0.000 0.218 34 A C 1.426 179.001 177.584 -0.014 0.000 1.175 34 A CA 1.685 53.697 52.037 -0.043 0.000 0.628 34 A CB -0.216 18.756 19.000 -0.046 0.000 0.814 34 A HN 0.133 nan 8.150 nan 0.000 0.444 35 D N -0.061 120.331 120.400 -0.013 0.000 2.123 35 D HA -0.041 4.599 4.640 0.000 0.000 0.200 35 D C 2.003 178.333 176.300 0.051 0.000 0.976 35 D CA 0.807 54.814 54.000 0.011 0.000 0.831 35 D CB -0.291 40.514 40.800 0.008 0.000 0.974 35 D HN 0.432 nan 8.370 nan 0.000 0.469 36 L N 0.385 121.655 121.223 0.078 0.000 2.017 36 L HA -0.107 4.233 4.340 0.000 0.000 0.208 36 L C 2.481 179.534 176.870 0.305 0.000 1.073 36 L CA 0.813 55.777 54.840 0.207 0.000 0.745 36 L CB -0.341 41.838 42.059 0.200 0.000 0.894 36 L HN 0.017 nan 8.230 nan 0.000 0.432 37 I N -0.061 120.647 120.570 0.230 0.000 2.252 37 I HA -0.191 3.980 4.170 0.000 0.000 0.245 37 I C 2.640 178.719 176.117 -0.064 0.000 1.102 37 I CA 1.366 62.697 61.300 0.052 0.000 1.385 37 I CB -0.843 37.193 38.000 0.059 0.000 1.064 37 I HN 0.273 nan 8.210 nan 0.000 0.414 38 G N 0.467 109.259 108.800 -0.013 0.000 2.450 38 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 38 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 38 G C 1.603 176.484 174.900 -0.032 0.000 1.130 38 G CA 0.854 45.938 45.100 -0.027 0.000 0.760 38 G HN 0.514 nan 8.290 nan 0.000 0.557 39 A N -0.239 122.582 122.820 0.001 0.000 2.308 39 A HA 0.756 5.076 4.320 0.000 0.000 0.217 39 A C 1.437 179.026 177.584 0.009 0.000 1.216 39 A CA 0.805 52.847 52.037 0.009 0.000 0.864 39 A CB -0.083 18.943 19.000 0.043 0.000 0.902 39 A HN 0.714 nan 8.150 nan 0.000 0.499 40 A N 0.239 123.038 122.820 -0.033 0.000 2.483 40 A HA 0.323 4.644 4.320 0.000 0.000 0.238 40 A C 0.601 178.105 177.584 -0.133 0.000 1.070 40 A CA 0.148 52.151 52.037 -0.057 0.000 0.770 40 A CB 0.196 19.004 19.000 -0.319 0.000 1.008 40 A HN 0.284 nan 8.150 nan 0.000 0.497 41 D N 0.231 120.629 120.400 -0.004 0.000 2.194 41 D HA -0.115 4.525 4.640 0.000 0.000 0.204 41 D C 1.607 177.889 176.300 -0.030 0.000 0.964 41 D CA 2.040 56.038 54.000 -0.003 0.000 0.846 41 D CB -0.277 40.562 40.800 0.065 0.000 0.962 41 D HN 0.844 nan 8.370 nan 0.000 0.490 42 Y N 0.455 120.738 120.300 -0.028 0.000 2.274 42 Y HA -0.044 4.506 4.550 0.000 0.000 0.290 42 Y C 1.907 177.783 175.900 -0.041 0.000 1.145 42 Y CA 0.751 58.824 58.100 -0.045 0.000 1.203 42 Y CB -0.688 37.720 38.460 -0.087 0.000 0.984 42 Y HN -0.055 nan 8.280 nan 0.000 0.533 43 I N 0.436 120.500 120.570 -0.843 0.000 3.684 43 I HA 0.024 4.194 4.170 0.000 0.000 0.304 43 I C 0.458 176.518 176.117 -0.095 0.000 1.278 43 I CA 0.112 61.093 61.300 -0.531 0.000 1.272 43 I CB -0.209 37.340 38.000 -0.751 0.000 1.029 43 I HN 0.143 nan 8.210 nan 0.000 0.458 44 K N 1.117 121.477 120.400 -0.066 0.000 2.102 44 K HA 0.210 4.530 4.320 0.000 0.000 0.244 44 K C 0.374 177.017 176.600 0.072 0.000 1.021 44 K CA -0.511 55.790 56.287 0.024 0.000 0.913 44 K CB 0.319 32.794 32.500 -0.041 0.000 1.062 44 K HN 0.082 nan 8.250 nan 0.000 0.485 45 N N 0.780 119.509 118.700 0.049 0.000 2.741 45 N HA -0.163 4.577 4.740 0.000 0.000 0.250 45 N C -0.866 174.721 175.510 0.129 0.000 1.115 45 N CA 1.007 54.092 53.050 0.058 0.000 0.724 45 N CB -0.839 37.672 38.487 0.040 0.000 1.090 45 N HN 0.517 nan 8.380 nan 0.000 0.558 46 Q N -0.028 119.918 119.800 0.244 0.000 2.241 46 Q HA 0.361 4.701 4.340 0.000 0.000 0.262 46 Q C 0.969 177.164 176.000 0.324 0.000 1.014 46 Q CA -0.480 55.462 55.803 0.232 0.000 0.885 46 Q CB 1.106 29.929 28.738 0.142 0.000 1.311 46 Q HN -0.012 nan 8.270 nan 0.000 0.461 47 D N -0.540 120.023 120.400 0.272 0.000 2.262 47 D HA 0.111 4.752 4.640 0.000 0.000 0.212 47 D C 0.024 176.517 176.300 0.323 0.000 0.964 47 D CA 0.822 55.061 54.000 0.397 0.000 0.875 47 D CB 1.034 42.061 40.800 0.379 0.000 0.996 47 D HN 0.125 nan 8.370 nan 0.000 0.497 48 V N 0.935 120.935 119.914 0.143 0.000 2.888 48 V HA 0.373 4.493 4.120 0.000 0.000 0.309 48 V C -0.535 175.496 176.094 -0.105 0.000 1.114 48 V CA -0.857 61.458 62.300 0.024 0.000 0.940 48 V CB 3.030 34.886 31.823 0.055 0.000 1.021 48 V HN -0.277 nan 8.190 nan 0.000 0.426 49 V N 4.944 124.725 119.914 -0.222 0.000 2.531 49 V HA 0.550 4.670 4.120 0.000 0.000 0.301 49 V C -0.474 175.546 176.094 -0.124 0.000 1.034 49 V CA -0.406 61.760 62.300 -0.223 0.000 0.865 49 V CB 1.943 33.508 31.823 -0.429 0.000 0.995 49 V HN 0.712 nan 8.190 nan 0.000 0.424 50 I N 5.667 126.205 120.570 -0.053 0.000 2.336 50 I HA 0.471 4.641 4.170 0.000 0.000 0.292 50 I C -0.579 175.522 176.117 -0.026 0.000 0.991 50 I CA -0.312 60.976 61.300 -0.020 0.000 1.227 50 I CB 1.378 39.388 38.000 0.017 0.000 1.366 50 I HN 0.346 nan 8.210 nan 0.000 0.466 51 L N 6.651 127.846 121.223 -0.046 0.000 2.346 51 L HA 0.527 4.868 4.340 0.000 0.000 0.274 51 L C -0.510 176.286 176.870 -0.124 0.000 1.007 51 L CA -0.509 54.283 54.840 -0.080 0.000 0.818 51 L CB 1.673 43.676 42.059 -0.095 0.000 1.284 51 L HN 0.613 nan 8.230 nan 0.000 0.424 52 N N 1.278 119.856 118.700 -0.204 0.000 2.292 52 N HA 0.306 5.046 4.740 0.000 0.000 0.303 52 N C -0.886 174.367 175.510 -0.427 0.000 1.140 52 N CA -0.794 52.065 53.050 -0.318 0.000 0.788 52 N CB 1.710 39.924 38.487 -0.455 0.000 1.361 52 N HN 0.598 nan 8.380 nan 0.000 0.489 53 E N -0.494 119.341 120.200 -0.608 0.000 2.513 53 E HA -0.156 4.194 4.350 0.000 0.000 0.257 53 E C -0.352 175.803 176.600 -0.741 0.000 1.098 53 E CA 0.155 55.989 56.400 -0.942 0.000 0.752 53 E CB -1.348 28.127 29.700 -0.375 0.000 1.324 53 E HN 0.402 nan 8.360 nan 0.000 0.403 54 V N -2.054 117.501 119.914 -0.598 0.000 2.135 54 V HA 0.218 4.338 4.120 0.000 0.000 0.287 54 V C 1.191 177.151 176.094 -0.223 0.000 1.607 54 V CA -0.095 62.024 62.300 -0.302 0.000 1.585 54 V CB -1.112 30.602 31.823 -0.181 0.000 1.470 54 V HN 0.199 nan 8.190 nan 0.000 0.513 55 F N 0.364 120.303 119.950 -0.017 0.000 2.187 55 F HA 0.086 4.614 4.527 0.001 0.000 0.295 55 F C 1.646 177.446 175.800 -0.001 0.000 1.091 55 F CA 0.602 58.603 58.000 0.001 0.000 1.308 55 F CB 0.049 39.052 39.000 0.005 0.000 1.030 55 F HN 0.448 nan 8.300 nan 0.000 0.487 56 D N 0.590 121.095 120.400 0.174 0.000 2.434 56 D HA -0.032 4.608 4.640 0.000 0.000 0.252 56 D C 0.851 177.189 176.300 0.063 0.000 1.185 56 D CA 0.180 54.238 54.000 0.097 0.000 0.886 56 D CB 0.463 41.296 40.800 0.055 0.000 1.148 56 D HN -0.060 nan 8.370 nan 0.000 0.483 57 N N 1.602 120.338 118.700 0.060 0.000 2.084 57 N HA -0.145 4.595 4.740 0.000 0.000 0.190 57 N C 1.555 177.078 175.510 0.022 0.000 1.030 57 N CA 0.979 54.055 53.050 0.043 0.000 0.849 57 N CB -0.196 38.317 38.487 0.043 0.000 1.012 57 N HN 0.287 nan 8.380 nan 0.000 0.423 58 S N 0.391 116.102 115.700 0.018 0.000 2.355 58 S HA -0.022 4.449 4.470 0.000 0.000 0.222 58 S C 2.047 176.645 174.600 -0.003 0.000 1.031 58 S CA 1.125 59.329 58.200 0.006 0.000 0.993 58 S CB -0.423 62.780 63.200 0.005 0.000 0.859 58 S HN 0.506 nan 8.310 nan 0.000 0.453 59 A N 1.747 124.564 122.820 -0.005 0.000 1.930 59 A HA -0.086 4.234 4.320 0.000 0.000 0.217 59 A C 2.354 179.922 177.584 -0.027 0.000 1.175 59 A CA 1.901 53.926 52.037 -0.020 0.000 0.627 59 A CB -0.891 18.092 19.000 -0.029 0.000 0.815 59 A HN 0.613 nan 8.150 nan 0.000 0.443 60 S N 0.285 115.973 115.700 -0.021 0.000 2.368 60 S HA -0.173 4.297 4.470 0.000 0.000 0.224 60 S C 1.386 175.971 174.600 -0.025 0.000 1.029 60 S CA 1.435 59.617 58.200 -0.031 0.000 0.988 60 S CB -0.526 62.659 63.200 -0.025 0.000 0.838 60 S HN 0.475 nan 8.310 nan 0.000 0.462 61 D N 1.404 121.795 120.400 -0.014 0.000 2.178 61 D HA -0.016 4.624 4.640 0.000 0.000 0.202 61 D C 2.075 178.364 176.300 -0.018 0.000 0.974 61 D CA 0.810 54.800 54.000 -0.015 0.000 0.841 61 D CB -0.356 40.439 40.800 -0.009 0.000 0.953 61 D HN 0.476 nan 8.370 nan 0.000 0.478 62 R N 0.142 120.631 120.500 -0.018 0.000 2.075 62 R HA -0.101 4.239 4.340 0.000 0.000 0.232 62 R C 2.172 178.460 176.300 -0.021 0.000 1.126 62 R CA 0.687 56.776 56.100 -0.018 0.000 0.963 62 R CB -0.309 29.980 30.300 -0.019 0.000 0.858 62 R HN 0.124 nan 8.270 nan 0.000 0.435 63 L N 1.209 122.416 121.223 -0.027 0.000 2.017 63 L HA -0.124 4.216 4.340 0.000 0.000 0.208 63 L C 1.972 178.828 176.870 -0.024 0.000 1.073 63 L CA 1.659 56.481 54.840 -0.029 0.000 0.745 63 L CB -0.495 41.539 42.059 -0.043 0.000 0.894 63 L HN 0.222 nan 8.230 nan 0.000 0.432 64 L N -0.554 120.653 121.223 -0.027 0.000 2.083 64 L HA -0.136 4.204 4.340 0.000 0.000 0.209 64 L C 2.527 179.389 176.870 -0.014 0.000 1.083 64 L CA 1.285 56.112 54.840 -0.022 0.000 0.752 64 L CB -1.397 40.645 42.059 -0.029 0.000 0.899 64 L HN 0.486 nan 8.230 nan 0.000 0.433 65 G N -0.253 108.537 108.800 -0.017 0.000 2.422 65 G HA2 -0.243 3.718 3.960 0.000 0.000 0.218 65 G HA3 -0.243 3.718 3.960 0.000 0.000 0.218 65 G C 1.364 176.255 174.900 -0.014 0.000 1.146 65 G CA 0.573 45.663 45.100 -0.017 0.000 0.769 65 G HN 0.326 nan 8.290 nan 0.000 0.547 66 N N 0.348 119.041 118.700 -0.012 0.000 2.309 66 N HA 0.019 4.759 4.740 0.000 0.000 0.182 66 N C 1.978 177.486 175.510 -0.003 0.000 1.018 66 N CA 0.477 53.521 53.050 -0.011 0.000 0.876 66 N CB -0.086 38.395 38.487 -0.011 0.000 0.972 66 N HN 0.308 nan 8.380 nan 0.000 0.434 67 L N 0.100 121.333 121.223 0.017 0.000 2.567 67 L HA 0.103 4.443 4.340 0.000 0.000 0.225 67 L C 2.049 178.962 176.870 0.072 0.000 1.119 67 L CA 0.127 55.015 54.840 0.079 0.000 0.871 67 L CB 0.006 42.131 42.059 0.110 0.000 1.036 67 L HN -0.057 nan 8.230 nan 0.000 0.459 68 K N 1.379 121.788 120.400 0.015 0.000 2.063 68 K HA -0.241 4.079 4.320 0.000 0.000 0.208 68 K C 2.060 178.629 176.600 -0.052 0.000 1.048 68 K CA 1.484 57.765 56.287 -0.009 0.000 0.928 68 K CB -0.003 32.484 32.500 -0.023 0.000 0.713 68 K HN -0.076 nan 8.250 nan 0.000 0.442 69 K N 1.115 121.472 120.400 -0.072 0.000 2.001 69 K HA -0.204 4.116 4.320 0.000 0.000 0.214 69 K C 2.026 178.513 176.600 -0.188 0.000 1.050 69 K CA 2.352 58.573 56.287 -0.111 0.000 0.934 69 K CB -0.370 32.070 32.500 -0.101 0.000 0.718 69 K HN 0.394 nan 8.250 nan 0.000 0.443 70 E N -1.889 118.144 120.200 -0.278 0.000 2.190 70 E HA -0.060 4.291 4.350 0.000 0.000 0.191 70 E C -0.316 175.856 176.600 -0.714 0.000 0.978 70 E CA 0.336 56.407 56.400 -0.549 0.000 0.839 70 E CB 0.240 29.484 29.700 -0.760 0.000 0.787 70 E HN 0.347 nan 8.360 nan 0.000 0.473 71 Y N 0.308 120.545 120.300 -0.104 0.000 2.658 71 Y HA 0.285 4.835 4.550 0.000 0.000 0.362 71 Y C -2.004 173.845 175.900 -0.085 0.000 1.017 71 Y CA -2.429 55.612 58.100 -0.098 0.000 1.134 71 Y CB 1.358 39.773 38.460 -0.076 0.000 1.144 71 Y HN 0.093 nan 8.280 nan 0.000 0.655 72 P HA -0.101 nan 4.420 nan 0.000 0.223 72 P C -0.406 176.888 177.300 -0.010 0.000 1.151 72 P CA 0.908 63.994 63.100 -0.023 0.000 0.787 72 P CB 0.524 32.187 31.700 -0.062 0.000 0.788 73 N N 1.712 120.418 118.700 0.009 0.000 2.420 73 N HA 0.164 4.904 4.740 0.000 0.000 0.249 73 N C 0.056 175.569 175.510 0.004 0.000 1.033 73 N CA 0.156 53.210 53.050 0.008 0.000 0.944 73 N CB 0.976 39.483 38.487 0.034 0.000 1.113 73 N HN 0.318 nan 8.380 nan 0.000 0.502 74 Q N 0.239 120.020 119.800 -0.032 0.000 2.389 74 Q HA 0.377 4.717 4.340 0.000 0.000 0.277 74 Q C -0.123 175.809 176.000 -0.113 0.000 1.082 74 Q CA -0.941 54.830 55.803 -0.054 0.000 0.810 74 Q CB 2.182 30.891 28.738 -0.048 0.000 1.374 74 Q HN 0.556 nan 8.270 nan 0.000 0.422 75 T N -1.920 112.558 114.554 -0.127 0.000 2.881 75 T HA 0.770 5.120 4.350 0.000 0.000 0.278 75 T C 0.301 174.835 174.700 -0.278 0.000 0.982 75 T CA -0.512 61.429 62.100 -0.265 0.000 0.989 75 T CB 1.216 69.990 68.868 -0.157 0.000 1.058 75 T HN 0.647 nan 8.240 nan 0.000 0.529 76 A N 0.817 123.319 122.820 -0.529 0.000 2.267 76 A HA 0.604 4.925 4.320 0.000 0.000 0.271 76 A C 0.161 177.781 177.584 0.060 0.000 1.131 76 A CA -0.789 51.082 52.037 -0.278 0.000 0.818 76 A CB 0.010 18.753 19.000 -0.429 0.000 1.118 76 A HN 0.833 nan 8.150 nan 0.000 0.501 77 V N 1.251 121.263 119.914 0.162 0.000 2.461 77 V HA 0.181 4.301 4.120 0.000 0.000 0.275 77 V C 0.338 176.637 176.094 0.341 0.000 1.047 77 V CA -0.402 62.023 62.300 0.208 0.000 0.955 77 V CB 0.728 32.616 31.823 0.108 0.000 0.988 77 V HN 0.778 nan 8.190 nan 0.000 0.471 78 L N 5.903 127.299 121.223 0.288 0.000 2.678 78 L HA 0.290 4.631 4.340 0.000 0.000 0.285 78 L C 1.289 178.215 176.870 0.093 0.000 1.233 78 L CA 1.891 56.789 54.840 0.097 0.000 0.920 78 L CB -0.223 41.822 42.059 -0.024 0.000 1.176 78 L HN 1.046 nan 8.230 nan 0.000 0.495 79 G N 3.521 112.358 108.800 0.061 0.000 2.155 79 G HA2 -0.388 3.572 3.960 0.000 0.000 0.257 79 G HA3 -0.388 3.572 3.960 0.000 0.000 0.257 79 G C 1.198 176.256 174.900 0.263 0.000 0.983 79 G CA 0.740 45.959 45.100 0.198 0.000 0.676 79 G HN 0.842 nan 8.290 nan 0.000 0.528 80 R N 0.255 120.914 120.500 0.265 0.000 2.223 80 R HA 0.363 4.703 4.340 0.000 0.000 0.198 80 R C 1.137 177.585 176.300 0.247 0.000 0.984 80 R CA 1.470 57.701 56.100 0.219 0.000 1.018 80 R CB 0.158 30.564 30.300 0.178 0.000 0.945 80 R HN 0.808 nan 8.270 nan 0.000 0.479 81 S N -1.887 113.995 115.700 0.304 0.000 2.643 81 S HA 0.259 4.729 4.470 0.000 0.000 0.270 81 S C -0.455 174.195 174.600 0.083 0.000 1.166 81 S CA -0.464 57.875 58.200 0.232 0.000 0.815 81 S CB 1.651 64.953 63.200 0.170 0.000 1.139 81 S HN 0.056 nan 8.310 nan 0.000 0.472 82 S N -1.055 114.627 115.700 -0.030 0.000 3.041 82 S HA 0.558 5.029 4.470 0.000 0.000 0.250 82 S C 0.566 175.147 174.600 -0.032 0.000 0.898 82 S CA -0.257 57.809 58.200 -0.222 0.000 1.100 82 S CB -0.094 62.669 63.200 -0.729 0.000 1.149 82 S HN 1.300 nan 8.310 nan 0.000 0.540 83 G N 1.928 110.769 108.800 0.067 0.000 2.574 83 G HA2 0.437 4.397 3.960 0.000 0.000 0.248 83 G HA3 0.437 4.397 3.960 0.000 0.000 0.248 83 G C 0.922 175.854 174.900 0.054 0.000 1.422 83 G CA -0.048 45.075 45.100 0.040 0.000 1.051 83 G HN 0.694 nan 8.290 nan 0.000 0.560 84 S N -0.223 115.487 115.700 0.017 0.000 2.595 84 S HA -0.088 4.382 4.470 0.000 0.000 0.235 84 S C 1.641 176.222 174.600 -0.032 0.000 0.974 84 S CA 1.423 59.628 58.200 0.009 0.000 0.942 84 S CB -0.173 63.026 63.200 -0.003 0.000 0.766 84 S HN 0.702 nan 8.310 nan 0.000 0.536 85 E N 0.185 120.328 120.200 -0.094 0.000 2.418 85 E HA -0.070 4.280 4.350 0.000 0.000 0.197 85 E C -0.429 175.911 176.600 -0.433 0.000 1.026 85 E CA 0.149 56.383 56.400 -0.277 0.000 0.862 85 E CB -0.287 29.193 29.700 -0.368 0.000 0.799 85 E HN 0.803 nan 8.360 nan 0.000 0.518 86 W N 0.931 122.206 121.300 -0.041 0.000 2.666 86 W HA 0.305 4.965 4.660 0.000 0.000 0.334 86 W C 0.737 177.243 176.519 -0.023 0.000 1.051 86 W CA -0.958 56.364 57.345 -0.038 0.000 1.224 86 W CB 1.560 30.970 29.460 -0.082 0.000 1.405 86 W HN -0.248 nan 8.180 nan 0.000 0.513 87 D N 1.353 121.917 120.400 0.273 0.000 2.183 87 D HA -0.036 4.604 4.640 0.000 0.000 0.203 87 D C 0.105 176.491 176.300 0.144 0.000 0.969 87 D CA 1.390 55.492 54.000 0.169 0.000 0.842 87 D CB 0.438 41.340 40.800 0.170 0.000 0.957 87 D HN 0.298 nan 8.370 nan 0.000 0.484 88 K N -0.735 119.762 120.400 0.161 0.000 2.542 88 K HA 0.349 4.670 4.320 0.000 0.000 0.259 88 K C -1.245 175.319 176.600 -0.060 0.000 0.932 88 K CA -0.445 55.876 56.287 0.056 0.000 0.820 88 K CB 2.655 35.195 32.500 0.067 0.000 1.345 88 K HN -0.295 nan 8.250 nan 0.000 0.432 89 T N 3.072 117.526 114.554 -0.166 0.000 2.842 89 T HA 0.443 4.793 4.350 0.000 0.000 0.308 89 T C -0.440 174.071 174.700 -0.315 0.000 1.041 89 T CA -0.569 61.313 62.100 -0.363 0.000 0.964 89 T CB 0.192 68.784 68.868 -0.461 0.000 0.972 89 T HN 0.247 nan 8.240 nan 0.000 0.460 90 L N 2.218 123.204 121.223 -0.395 0.000 2.332 90 L HA 0.863 5.203 4.340 0.000 0.000 0.269 90 L C 1.098 177.538 176.870 -0.717 0.000 1.016 90 L CA -0.781 53.786 54.840 -0.454 0.000 0.809 90 L CB 1.197 43.033 42.059 -0.372 0.000 1.280 90 L HN 0.858 nan 8.230 nan 0.000 0.447 91 G N 0.757 109.099 108.800 -0.764 0.000 2.681 91 G HA2 -0.302 3.658 3.960 0.000 0.000 0.220 91 G HA3 -0.302 3.658 3.960 0.000 0.000 0.220 91 G C -0.102 174.608 174.900 -0.317 0.000 1.353 91 G CA 0.082 44.746 45.100 -0.727 0.000 0.872 91 G HN 0.873 nan 8.290 nan 0.000 0.557 92 N N 0.083 118.656 118.700 -0.212 0.000 2.906 92 N HA 0.149 4.889 4.740 0.000 0.000 0.282 92 N C 0.338 175.797 175.510 -0.086 0.000 1.293 92 N CA -0.239 52.749 53.050 -0.103 0.000 1.059 92 N CB -0.277 38.178 38.487 -0.055 0.000 1.388 92 N HN 0.557 nan 8.380 nan 0.000 0.533 93 Y N 1.035 121.215 120.300 -0.200 0.000 2.610 93 Y HA 0.030 4.580 4.550 0.000 0.000 0.332 93 Y C -0.181 175.652 175.900 -0.111 0.000 1.201 93 Y CA 0.389 58.386 58.100 -0.173 0.000 1.465 93 Y CB 0.735 39.072 38.460 -0.205 0.000 1.283 93 Y HN -0.035 nan 8.280 nan 0.000 0.563 94 S N 3.354 118.534 115.700 -0.866 0.000 2.594 94 S HA 0.300 4.770 4.470 0.000 0.000 0.296 94 S C 0.200 174.320 174.600 -0.801 0.000 1.124 94 S CA -0.224 57.617 58.200 -0.598 0.000 1.011 94 S CB 0.805 63.820 63.200 -0.309 0.000 1.016 94 S HN 0.836 nan 8.310 nan 0.000 0.485 95 S N 2.566 117.997 115.700 -0.448 0.000 2.603 95 S HA 0.027 4.498 4.470 0.000 0.000 0.220 95 S C 1.117 175.636 174.600 -0.135 0.000 0.967 95 S CA 0.490 58.556 58.200 -0.224 0.000 0.920 95 S CB -0.284 62.932 63.200 0.027 0.000 0.773 95 S HN 0.829 nan 8.310 nan 0.000 0.529 96 S N 1.078 116.687 115.700 -0.152 0.000 2.554 96 S HA 0.166 4.636 4.470 0.000 0.000 0.226 96 S C 0.701 175.243 174.600 -0.098 0.000 0.980 96 S CA -0.129 58.014 58.200 -0.095 0.000 0.939 96 S CB -0.619 62.537 63.200 -0.072 0.000 0.832 96 S HN 0.615 nan 8.310 nan 0.000 0.486 97 T N 0.318 114.792 114.554 -0.134 0.000 2.898 97 T HA 0.384 4.735 4.350 0.000 0.000 0.301 97 T C -1.876 172.780 174.700 -0.072 0.000 1.049 97 T CA -1.076 60.960 62.100 -0.108 0.000 1.095 97 T CB 0.501 69.290 68.868 -0.132 0.000 0.976 97 T HN -0.051 nan 8.240 nan 0.000 0.539 98 P HA 0.221 nan 4.420 nan 0.000 0.231 98 P C 0.046 177.321 177.300 -0.042 0.000 1.168 98 P CA 0.687 63.759 63.100 -0.047 0.000 0.779 98 P CB 0.257 31.927 31.700 -0.049 0.000 0.844 99 E N -0.420 119.751 120.200 -0.048 0.000 2.429 99 E HA 0.301 4.652 4.350 0.000 0.000 0.276 99 E C -1.364 175.250 176.600 0.024 0.000 0.953 99 E CA -0.960 55.424 56.400 -0.026 0.000 0.787 99 E CB 0.995 30.619 29.700 -0.127 0.000 1.307 99 E HN -0.160 nan 8.360 nan 0.000 0.458 100 D N 0.011 120.487 120.400 0.126 0.000 2.506 100 D HA 0.387 5.027 4.640 0.000 0.000 0.272 100 D C 1.071 177.529 176.300 0.264 0.000 1.214 100 D CA -0.297 53.799 54.000 0.161 0.000 1.067 100 D CB 0.455 41.361 40.800 0.176 0.000 1.117 100 D HN 0.472 nan 8.370 nan 0.000 0.578 101 G N -2.235 106.681 108.800 0.194 0.000 2.572 101 G HA2 0.260 4.220 3.960 0.000 0.000 0.216 101 G HA3 0.260 4.220 3.960 0.000 0.000 0.216 101 G C 1.241 176.266 174.900 0.209 0.000 1.133 101 G CA 0.122 45.343 45.100 0.202 0.000 0.791 101 G HN 1.231 nan 8.290 nan 0.000 0.538 102 G N -1.347 107.499 108.800 0.078 0.000 2.168 102 G HA2 -0.220 3.741 3.960 0.000 0.000 0.257 102 G HA3 -0.220 3.741 3.960 0.000 0.000 0.257 102 G C 0.112 174.872 174.900 -0.233 0.000 0.997 102 G CA 0.399 45.296 45.100 -0.339 0.000 0.708 102 G HN 0.812 nan 8.290 nan 0.000 0.520 103 V N 0.002 119.884 119.914 -0.054 0.000 2.513 103 V HA 0.916 5.037 4.120 0.000 0.000 0.299 103 V C 0.412 176.531 176.094 0.042 0.000 1.035 103 V CA -0.036 62.255 62.300 -0.016 0.000 0.889 103 V CB 1.644 33.489 31.823 0.037 0.000 0.988 103 V HN 1.421 nan 8.190 nan 0.000 0.440 104 A N 5.123 127.957 122.820 0.023 0.000 2.572 104 A HA 0.922 5.242 4.320 0.000 0.000 0.295 104 A C -1.369 176.227 177.584 0.020 0.000 1.072 104 A CA -0.508 51.558 52.037 0.048 0.000 0.691 104 A CB 1.577 20.582 19.000 0.008 0.000 1.291 104 A HN 0.688 nan 8.150 nan 0.000 0.404 105 I N 1.455 122.040 120.570 0.025 0.000 2.545 105 I HA 0.592 4.762 4.170 0.000 0.000 0.292 105 I C -0.506 175.592 176.117 -0.032 0.000 1.040 105 I CA -1.074 60.224 61.300 -0.004 0.000 1.068 105 I CB 2.131 40.147 38.000 0.028 0.000 1.251 105 I HN 0.649 nan 8.210 nan 0.000 0.424 106 V N 1.953 121.823 119.914 -0.074 0.000 3.001 106 V HA 0.904 5.024 4.120 0.000 0.000 0.314 106 V C -0.581 175.479 176.094 -0.057 0.000 1.099 106 V CA -0.398 61.863 62.300 -0.064 0.000 0.989 106 V CB 1.896 33.668 31.823 -0.086 0.000 1.040 106 V HN 0.781 nan 8.190 nan 0.000 0.434 107 S N 1.003 116.745 115.700 0.070 0.000 2.565 107 S HA 0.474 4.944 4.470 0.000 0.000 0.269 107 S C 0.117 174.840 174.600 0.205 0.000 1.153 107 S CA -0.143 58.160 58.200 0.173 0.000 0.835 107 S CB 2.124 65.425 63.200 0.168 0.000 1.122 107 S HN 1.164 nan 8.310 nan 0.000 0.462 108 K N 0.503 120.982 120.400 0.132 0.000 2.404 108 K HA 0.195 4.515 4.320 0.000 0.000 0.194 108 K C -0.453 175.862 176.600 -0.476 0.000 1.023 108 K CA -0.272 55.867 56.287 -0.246 0.000 1.094 108 K CB 0.114 32.333 32.500 -0.468 0.000 0.841 108 K HN 0.479 nan 8.250 nan 0.000 0.523 109 W N 1.894 123.221 121.300 0.045 0.000 2.647 109 W HA 0.374 5.034 4.660 0.000 0.000 0.353 109 W C -2.486 174.043 176.519 0.017 0.000 1.080 109 W CA -2.946 54.409 57.345 0.018 0.000 1.208 109 W CB 0.615 30.082 29.460 0.011 0.000 1.396 109 W HN -0.244 nan 8.180 nan 0.000 0.573 110 P HA 0.027 nan 4.420 nan 0.000 0.265 110 P C -0.435 176.962 177.300 0.161 0.000 1.193 110 P CA 0.496 63.695 63.100 0.165 0.000 0.765 110 P CB 0.411 32.204 31.700 0.154 0.000 0.823 111 I N 2.545 123.178 120.570 0.104 0.000 2.312 111 I HA 0.227 4.397 4.170 0.000 0.000 0.290 111 I C 1.254 177.417 176.117 0.076 0.000 1.008 111 I CA -0.288 61.057 61.300 0.076 0.000 1.226 111 I CB 1.510 39.529 38.000 0.032 0.000 1.371 111 I HN 0.387 nan 8.210 nan 0.000 0.468 112 A N 5.502 128.378 122.820 0.093 0.000 2.021 112 A HA 0.148 4.468 4.320 0.000 0.000 0.216 112 A C 0.682 178.297 177.584 0.052 0.000 1.163 112 A CA 0.881 52.968 52.037 0.084 0.000 0.676 112 A CB 0.121 19.174 19.000 0.089 0.000 0.818 112 A HN 0.747 nan 8.150 nan 0.000 0.453 113 E N -0.921 119.310 120.200 0.053 0.000 2.343 113 E HA 0.472 4.822 4.350 0.000 0.000 0.278 113 E C -1.626 175.055 176.600 0.135 0.000 0.910 113 E CA -0.570 55.904 56.400 0.125 0.000 0.757 113 E CB 1.987 31.828 29.700 0.234 0.000 1.218 113 E HN 0.197 nan 8.360 nan 0.000 0.435 114 K N 2.676 123.203 120.400 0.212 0.000 2.578 114 K HA 0.560 4.881 4.320 0.000 0.000 0.250 114 K C -1.038 175.871 176.600 0.515 0.000 0.955 114 K CA -0.331 56.132 56.287 0.294 0.000 0.825 114 K CB 1.612 34.176 32.500 0.106 0.000 1.151 114 K HN 0.363 nan 8.250 nan 0.000 0.432 115 I N 2.801 123.709 120.570 0.562 0.000 2.582 115 I HA 0.199 4.369 4.170 0.000 0.000 0.292 115 I C -0.634 175.439 176.117 -0.073 0.000 1.066 115 I CA -0.906 60.595 61.300 0.336 0.000 1.053 115 I CB 2.455 40.664 38.000 0.348 0.000 1.241 115 I HN 0.578 nan 8.210 nan 0.000 0.421 116 Q N 5.545 124.977 119.800 -0.613 0.000 2.345 116 Q HA 0.563 4.903 4.340 0.000 0.000 0.268 116 Q C -1.844 173.690 176.000 -0.778 0.000 1.054 116 Q CA -0.823 54.373 55.803 -1.011 0.000 0.835 116 Q CB 2.869 30.498 28.738 -1.848 0.000 1.339 116 Q HN 0.650 nan 8.270 nan 0.000 0.447 117 Y N 1.399 121.051 120.300 -1.080 0.000 2.354 117 Y HA 0.483 5.033 4.550 0.000 0.000 0.330 117 Y C -1.648 173.713 175.900 -0.898 0.000 1.011 117 Y CA -1.031 56.421 58.100 -1.080 0.000 1.099 117 Y CB 1.930 39.271 38.460 -1.865 0.000 1.179 117 Y HN 0.589 nan 8.280 nan 0.000 0.442 118 V N 7.409 126.997 119.914 -0.544 0.000 2.370 118 V HA 0.260 4.380 4.120 0.000 0.000 0.279 118 V C -0.122 175.895 176.094 -0.129 0.000 1.029 118 V CA -0.613 61.485 62.300 -0.337 0.000 0.870 118 V CB 0.636 32.336 31.823 -0.206 0.000 0.984 118 V HN 0.668 nan 8.190 nan 0.000 0.451 119 F N 2.539 122.557 119.950 0.112 0.000 2.595 119 F HA 0.130 4.657 4.527 0.000 0.000 0.359 119 F C 1.631 177.472 175.800 0.068 0.000 1.147 119 F CA 0.285 58.386 58.000 0.168 0.000 1.341 119 F CB 0.699 39.773 39.000 0.124 0.000 1.104 119 F HN 0.618 nan 8.300 nan 0.000 0.603 120 A N 3.210 126.215 122.820 0.309 0.000 1.970 120 A HA 0.039 4.359 4.320 0.000 0.000 0.216 120 A C 0.597 178.242 177.584 0.103 0.000 1.170 120 A CA 0.842 52.965 52.037 0.144 0.000 0.645 120 A CB -0.077 18.998 19.000 0.125 0.000 0.816 120 A HN 0.709 nan 8.150 nan 0.000 0.447 121 K N -1.783 118.681 120.400 0.108 0.000 2.395 121 K HA 0.620 4.940 4.320 0.000 0.000 0.247 121 K C -0.433 176.190 176.600 0.038 0.000 0.973 121 K CA -0.213 56.103 56.287 0.048 0.000 0.828 121 K CB 2.262 34.770 32.500 0.013 0.000 1.272 121 K HN 0.271 nan 8.250 nan 0.000 0.439 122 G N 0.191 109.000 108.800 0.015 0.000 2.547 122 G HA2 0.342 4.302 3.960 0.000 0.000 0.291 122 G HA3 0.342 4.302 3.960 0.000 0.000 0.291 122 G C -0.718 174.179 174.900 -0.006 0.000 1.471 122 G CA -0.729 44.374 45.100 0.005 0.000 0.798 122 G HN 0.666 nan 8.290 nan 0.000 0.504 129 S N -0.203 115.465 115.700 -0.053 0.000 2.874 129 S HA 0.184 4.654 4.470 0.000 0.000 0.257 129 S C 0.338 174.940 174.600 0.003 0.000 0.975 129 S CA -0.114 58.066 58.200 -0.033 0.000 1.326 129 S CB 0.123 63.295 63.200 -0.046 0.000 1.215 129 S HN 0.382 nan 8.310 nan 0.000 0.679 130 N N 2.145 120.820 118.700 -0.042 0.000 2.710 130 N HA -0.124 4.616 4.740 0.000 0.000 0.249 130 N C -0.704 174.787 175.510 -0.031 0.000 1.059 130 N CA 0.907 53.921 53.050 -0.059 0.000 0.720 130 N CB -0.631 37.810 38.487 -0.077 0.000 0.983 130 N HN 0.442 nan 8.380 nan 0.000 0.544 131 K N 0.484 120.896 120.400 0.020 0.000 2.380 131 K HA 0.485 4.805 4.320 0.000 0.000 0.267 131 K C 1.344 177.830 176.600 -0.190 0.000 0.990 131 K CA 0.700 57.011 56.287 0.041 0.000 0.946 131 K CB 0.693 33.291 32.500 0.163 0.000 0.937 131 K HN 0.462 nan 8.250 nan 0.000 0.491 132 G N 0.586 109.113 108.800 -0.456 0.000 2.512 132 G HA2 0.351 4.311 3.960 0.000 0.000 0.181 132 G HA3 0.351 4.311 3.960 0.000 0.000 0.181 132 G C -1.661 172.845 174.900 -0.658 0.000 1.173 132 G CA -0.498 43.806 45.100 -1.326 0.000 0.988 132 G HN 0.475 nan 8.290 nan 0.000 0.485 133 F N -1.065 118.550 119.950 -0.560 0.000 2.643 133 F HA 0.878 5.405 4.527 0.000 0.000 0.314 133 F C -1.067 174.606 175.800 -0.212 0.000 1.096 133 F CA -1.543 56.297 58.000 -0.268 0.000 0.953 133 F CB 1.812 40.696 39.000 -0.194 0.000 1.345 133 F HN 0.450 nan 8.300 nan 0.000 0.468 134 V N 2.401 122.421 119.914 0.177 0.000 2.448 134 V HA 0.344 4.465 4.120 0.000 0.000 0.295 134 V C -1.416 174.877 176.094 0.333 0.000 1.025 134 V CA -0.732 61.656 62.300 0.147 0.000 0.859 134 V CB 1.410 33.356 31.823 0.205 0.000 0.988 134 V HN 0.833 nan 8.190 nan 0.000 0.431 135 Y N 4.425 124.853 120.300 0.214 0.000 2.360 135 Y HA 0.727 5.277 4.550 0.000 0.000 0.337 135 Y C 0.237 176.298 175.900 0.269 0.000 1.039 135 Y CA -0.389 57.879 58.100 0.280 0.000 1.109 135 Y CB 1.829 40.503 38.460 0.357 0.000 1.201 135 Y HN 0.745 nan 8.280 nan 0.000 0.458 136 T N 3.587 117.770 114.554 -0.619 0.000 2.912 136 T HA 0.399 4.750 4.350 0.000 0.000 0.299 136 T C -1.385 172.885 174.700 -0.718 0.000 1.052 136 T CA -1.185 60.616 62.100 -0.499 0.000 0.996 136 T CB 1.697 70.476 68.868 -0.148 0.000 1.070 136 T HN 0.730 nan 8.240 nan 0.000 0.465 137 K N 3.190 123.326 120.400 -0.441 0.000 2.339 137 K HA 0.643 4.963 4.320 0.000 0.000 0.264 137 K C -1.184 175.345 176.600 -0.118 0.000 0.986 137 K CA -0.892 55.203 56.287 -0.319 0.000 0.866 137 K CB 0.715 33.127 32.500 -0.147 0.000 1.103 137 K HN 0.688 nan 8.250 nan 0.000 0.441 138 I N 3.387 123.911 120.570 -0.076 0.000 2.474 138 I HA 0.249 4.419 4.170 0.000 0.000 0.294 138 I C -0.533 175.652 176.117 0.113 0.000 1.005 138 I CA -1.150 60.184 61.300 0.057 0.000 1.113 138 I CB 1.942 39.963 38.000 0.035 0.000 1.289 138 I HN 0.402 nan 8.210 nan 0.000 0.436 139 K N 6.252 126.726 120.400 0.123 0.000 2.257 139 K HA 0.220 4.540 4.320 0.000 0.000 0.270 139 K C -0.570 175.885 176.600 -0.242 0.000 1.098 139 K CA -0.296 55.928 56.287 -0.105 0.000 0.943 139 K CB 0.356 32.793 32.500 -0.104 0.000 1.316 139 K HN 0.397 nan 8.250 nan 0.000 0.447 140 K N 4.141 124.242 120.400 -0.499 0.000 2.281 140 K HA 0.187 4.507 4.320 0.000 0.000 0.272 140 K C -0.851 175.247 176.600 -0.836 0.000 1.048 140 K CA -0.328 55.302 56.287 -1.095 0.000 0.898 140 K CB 0.195 32.085 32.500 -1.017 0.000 1.128 140 K HN 0.707 nan 8.250 nan 0.000 0.460 141 N N 4.376 122.562 118.700 -0.856 0.000 2.667 141 N HA -0.230 4.510 4.740 0.000 0.000 0.263 141 N C -0.633 174.712 175.510 -0.275 0.000 1.038 141 N CA 1.282 54.093 53.050 -0.399 0.000 0.749 141 N CB -0.858 37.427 38.487 -0.338 0.000 0.892 141 N HN 0.955 nan 8.380 nan 0.000 0.546 142 D N -1.723 118.518 120.400 -0.265 0.000 3.059 142 D HA -0.265 4.375 4.640 0.000 0.000 0.220 142 D C -0.393 175.716 176.300 -0.319 0.000 1.169 142 D CA 1.266 55.108 54.000 -0.263 0.000 0.902 142 D CB -0.221 40.488 40.800 -0.152 0.000 1.116 142 D HN 0.731 nan 8.370 nan 0.000 0.417 143 R N 0.188 120.467 120.500 -0.368 0.000 2.575 143 R HA 0.429 4.770 4.340 0.000 0.000 0.293 143 R C -0.972 175.146 176.300 -0.304 0.000 0.983 143 R CA -0.577 55.361 56.100 -0.271 0.000 0.887 143 R CB 0.716 30.932 30.300 -0.141 0.000 1.184 143 R HN -0.128 nan 8.270 nan 0.000 0.445 144 F N 4.674 124.589 119.950 -0.058 0.000 2.424 144 F HA 0.248 4.776 4.527 0.001 0.000 0.356 144 F C 0.613 176.323 175.800 -0.151 0.000 1.110 144 F CA -0.575 57.351 58.000 -0.124 0.000 1.161 144 F CB 1.630 40.576 39.000 -0.089 0.000 1.115 144 F HN 0.216 nan 8.300 nan 0.000 0.507 145 V N 1.032 120.924 119.914 -0.037 0.000 2.815 145 V HA 0.571 4.691 4.120 0.000 0.000 0.314 145 V C -0.778 175.146 176.094 -0.285 0.000 1.064 145 V CA -0.768 61.517 62.300 -0.024 0.000 0.952 145 V CB 1.943 33.782 31.823 0.026 0.000 1.020 145 V HN 0.648 nan 8.190 nan 0.000 0.439 146 H N 1.802 120.926 119.070 0.089 0.000 2.547 146 H HA 0.716 5.272 4.556 0.000 0.000 0.342 146 H C -1.301 174.046 175.328 0.032 0.000 1.048 146 H CA -0.484 55.585 56.048 0.034 0.000 1.204 146 H CB 2.203 32.050 29.762 0.141 0.000 1.493 146 H HN 0.618 nan 8.280 nan 0.000 0.511 147 V N 5.641 125.573 119.914 0.029 0.000 2.483 147 V HA 0.313 4.433 4.120 0.000 0.000 0.297 147 V C 0.162 176.301 176.094 0.076 0.000 1.027 147 V CA -0.573 61.763 62.300 0.059 0.000 0.855 147 V CB 1.963 33.804 31.823 0.029 0.000 0.995 147 V HN 0.607 nan 8.190 nan 0.000 0.424 148 I N 3.816 124.466 120.570 0.133 0.000 2.378 148 I HA 0.658 4.828 4.170 0.000 0.000 0.291 148 I C 0.724 176.911 176.117 0.115 0.000 0.992 148 I CA -0.200 61.197 61.300 0.161 0.000 1.154 148 I CB 1.853 39.908 38.000 0.092 0.000 1.315 148 I HN 0.732 nan 8.210 nan 0.000 0.448 149 G N 3.295 112.182 108.800 0.146 0.000 2.415 149 G HA2 0.627 4.587 3.960 0.000 0.000 0.327 149 G HA3 0.627 4.587 3.960 0.000 0.000 0.327 149 G C -0.834 174.163 174.900 0.162 0.000 1.182 149 G CA -0.224 44.949 45.100 0.122 0.000 0.924 149 G HN 0.483 nan 8.290 nan 0.000 0.470 150 T N -0.595 114.054 114.554 0.158 0.000 2.787 150 T HA 0.602 4.952 4.350 0.000 0.000 0.297 150 T C -1.742 173.110 174.700 0.255 0.000 1.221 150 T CA -0.662 61.573 62.100 0.226 0.000 1.006 150 T CB 1.635 70.677 68.868 0.289 0.000 1.328 150 T HN 0.680 nan 8.240 nan 0.000 0.509 151 H N 1.963 121.143 119.070 0.182 0.000 3.181 151 H HA 0.501 5.057 4.556 0.000 0.000 0.331 151 H C -0.982 174.491 175.328 0.241 0.000 0.988 151 H CA -0.715 55.421 56.048 0.146 0.000 1.449 151 H CB 0.687 30.499 29.762 0.083 0.000 1.749 151 H HN 0.402 nan 8.280 nan 0.000 0.501 152 L N 2.259 123.642 121.223 0.266 0.000 2.454 152 L HA 0.183 4.523 4.340 0.000 0.000 0.256 152 L C 0.525 177.370 176.870 -0.041 0.000 1.136 152 L CA -0.862 54.041 54.840 0.104 0.000 0.804 152 L CB 0.685 42.765 42.059 0.035 0.000 1.181 152 L HN 0.593 nan 8.230 nan 0.000 0.469 153 Q N 1.427 121.189 119.800 -0.065 0.000 2.269 153 Q HA 0.172 4.512 4.340 0.000 0.000 0.300 153 Q C -0.437 175.526 176.000 -0.062 0.000 1.070 153 Q CA 0.334 56.093 55.803 -0.073 0.000 0.957 153 Q CB 0.839 29.532 28.738 -0.076 0.000 1.131 153 Q HN 0.566 nan 8.270 nan 0.000 0.377 154 A N 3.909 126.688 122.820 -0.068 0.000 2.287 154 A HA 0.442 4.763 4.320 0.000 0.000 0.273 154 A C -0.008 177.542 177.584 -0.056 0.000 1.091 154 A CA -0.462 51.542 52.037 -0.055 0.000 0.817 154 A CB 0.484 19.453 19.000 -0.051 0.000 1.069 154 A HN 0.873 nan 8.150 nan 0.000 0.492 164 P HA 0.084 nan 4.420 nan 0.000 0.216 164 P C 1.398 178.673 177.300 -0.041 0.000 1.150 164 P CA 1.906 64.986 63.100 -0.033 0.000 0.837 164 P CB -0.135 31.547 31.700 -0.030 0.000 0.786 165 A N -0.717 122.084 122.820 -0.031 0.000 1.933 165 A HA -0.175 4.146 4.320 0.000 0.000 0.218 165 A C 2.319 179.876 177.584 -0.045 0.000 1.175 165 A CA 2.121 54.139 52.037 -0.033 0.000 0.628 165 A CB -1.464 17.525 19.000 -0.018 0.000 0.814 165 A HN 0.134 nan 8.150 nan 0.000 0.444 166 S N -0.445 115.231 115.700 -0.039 0.000 2.382 166 S HA -0.114 4.356 4.470 0.000 0.000 0.228 166 S C 1.872 176.436 174.600 -0.060 0.000 1.027 166 S CA 1.383 59.558 58.200 -0.042 0.000 0.991 166 S CB -0.418 62.764 63.200 -0.030 0.000 0.823 166 S HN 0.351 nan 8.310 nan 0.000 0.469 167 V N 2.054 121.929 119.914 -0.065 0.000 2.307 167 V HA -0.146 3.974 4.120 0.000 0.000 0.245 167 V C 2.463 178.469 176.094 -0.147 0.000 1.045 167 V CA 1.583 63.828 62.300 -0.090 0.000 1.024 167 V CB -0.584 31.193 31.823 -0.076 0.000 0.651 167 V HN 0.378 nan 8.190 nan 0.000 0.449 168 R N -0.304 120.115 120.500 -0.134 0.000 2.096 168 R HA -0.142 4.198 4.340 0.000 0.000 0.235 168 R C 2.385 178.578 176.300 -0.178 0.000 1.127 168 R CA 1.883 57.881 56.100 -0.170 0.000 0.968 168 R CB -0.706 29.529 30.300 -0.108 0.000 0.861 168 R HN 0.478 nan 8.270 nan 0.000 0.440 169 T N 0.999 115.477 114.554 -0.126 0.000 2.788 169 T HA -0.132 4.218 4.350 0.000 0.000 0.268 169 T C 1.583 176.211 174.700 -0.120 0.000 1.044 169 T CA 1.159 63.191 62.100 -0.112 0.000 1.139 169 T CB -0.282 68.540 68.868 -0.076 0.000 0.867 169 T HN 0.320 nan 8.240 nan 0.000 0.454 170 N N 0.934 119.561 118.700 -0.122 0.000 2.188 170 N HA -0.102 4.639 4.740 0.000 0.000 0.184 170 N C 1.872 177.285 175.510 -0.163 0.000 1.018 170 N CA 1.158 54.145 53.050 -0.104 0.000 0.858 170 N CB 0.008 38.449 38.487 -0.078 0.000 0.989 170 N HN 0.543 nan 8.380 nan 0.000 0.426 171 Q N 0.287 119.886 119.800 -0.335 0.000 2.079 171 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 171 Q C 2.344 178.125 176.000 -0.365 0.000 0.974 171 Q CA 0.895 56.288 55.803 -0.683 0.000 0.840 171 Q CB -0.013 27.907 28.738 -1.364 0.000 0.898 171 Q HN 0.366 nan 8.270 nan 0.000 0.430 172 L N 0.718 121.786 121.223 -0.258 0.000 2.131 172 L HA -0.204 4.136 4.340 0.000 0.000 0.210 172 L C 2.437 179.237 176.870 -0.115 0.000 1.092 172 L CA 0.974 55.716 54.840 -0.164 0.000 0.759 172 L CB -0.258 41.706 42.059 -0.159 0.000 0.903 172 L HN 0.111 nan 8.230 nan 0.000 0.435 173 K N 0.580 120.924 120.400 -0.093 0.000 2.097 173 K HA -0.168 4.152 4.320 0.000 0.000 0.205 173 K C 1.875 178.467 176.600 -0.014 0.000 1.050 173 K CA 1.378 57.636 56.287 -0.048 0.000 0.938 173 K CB -0.027 32.454 32.500 -0.032 0.000 0.718 173 K HN 0.288 nan 8.250 nan 0.000 0.442 174 E N -0.018 120.190 120.200 0.013 0.000 2.106 174 E HA -0.150 4.200 4.350 0.000 0.000 0.192 174 E C 2.012 178.590 176.600 -0.036 0.000 0.984 174 E CA 1.302 57.745 56.400 0.071 0.000 0.806 174 E CB -0.133 29.703 29.700 0.228 0.000 0.750 174 E HN 0.359 nan 8.360 nan 0.000 0.458 175 I N 1.094 121.596 120.570 -0.113 0.000 2.202 175 I HA -0.268 3.902 4.170 0.000 0.000 0.242 175 I C 2.839 178.858 176.117 -0.163 0.000 1.091 175 I CA 0.956 62.029 61.300 -0.379 0.000 1.368 175 I CB -0.282 37.458 38.000 -0.433 0.000 1.058 175 I HN 0.109 nan 8.210 nan 0.000 0.410 176 Q N 1.045 120.787 119.800 -0.096 0.000 2.084 176 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 176 Q C 1.661 177.651 176.000 -0.016 0.000 0.978 176 Q CA 1.952 57.725 55.803 -0.050 0.000 0.844 176 Q CB -0.222 28.489 28.738 -0.045 0.000 0.898 176 Q HN 0.466 nan 8.270 nan 0.000 0.426 177 D N -0.287 120.119 120.400 0.009 0.000 2.144 177 D HA -0.146 4.494 4.640 0.000 0.000 0.199 177 D C 1.639 177.972 176.300 0.056 0.000 0.984 177 D CA 0.871 54.893 54.000 0.036 0.000 0.834 177 D CB -0.540 40.303 40.800 0.072 0.000 0.955 177 D HN 0.282 nan 8.370 nan 0.000 0.465 178 F N 1.298 121.213 119.950 -0.058 0.000 2.102 178 F HA -0.103 4.424 4.527 0.000 0.000 0.298 178 F C 2.107 177.852 175.800 -0.093 0.000 1.105 178 F CA 1.080 59.060 58.000 -0.033 0.000 1.239 178 F CB -0.305 38.702 39.000 0.013 0.000 0.991 178 F HN -0.140 nan 8.300 nan 0.000 0.474 179 I N 0.665 121.129 120.570 -0.177 0.000 2.163 179 I HA -0.343 3.827 4.170 0.000 0.000 0.243 179 I C 2.608 178.577 176.117 -0.245 0.000 1.085 179 I CA 1.905 63.034 61.300 -0.284 0.000 1.347 179 I CB -0.658 37.290 38.000 -0.087 0.000 1.044 179 I HN 0.169 nan 8.210 nan 0.000 0.408 180 K N 1.245 121.571 120.400 -0.123 0.000 2.057 180 K HA -0.250 4.070 4.320 0.000 0.000 0.207 180 K C 1.864 178.385 176.600 -0.130 0.000 1.049 180 K CA 2.068 58.307 56.287 -0.081 0.000 0.931 180 K CB -0.247 32.224 32.500 -0.048 0.000 0.714 180 K HN 0.308 nan 8.250 nan 0.000 0.440 181 N N -0.030 118.568 118.700 -0.169 0.000 2.309 181 N HA -0.146 4.595 4.740 0.000 0.000 0.182 181 N C 1.538 176.900 175.510 -0.247 0.000 1.018 181 N CA 0.584 53.535 53.050 -0.165 0.000 0.876 181 N CB 0.115 38.533 38.487 -0.115 0.000 0.972 181 N HN 0.029 nan 8.380 nan 0.000 0.434 182 K N 1.475 121.624 120.400 -0.418 0.000 2.365 182 K HA -0.029 4.291 4.320 0.000 0.000 0.199 182 K C -0.084 176.360 176.600 -0.259 0.000 1.045 182 K CA 0.380 56.394 56.287 -0.455 0.000 0.962 182 K CB -0.271 31.771 32.500 -0.763 0.000 0.759 182 K HN 0.200 nan 8.250 nan 0.000 0.469 183 N N 0.287 118.879 118.700 -0.181 0.000 2.727 183 N HA -0.200 4.540 4.740 0.000 0.000 0.251 183 N C -1.183 174.274 175.510 -0.088 0.000 1.040 183 N CA 0.001 52.992 53.050 -0.098 0.000 0.712 183 N CB -0.932 37.506 38.487 -0.083 0.000 0.912 183 N HN 0.165 nan 8.380 nan 0.000 0.545 184 I N 1.119 121.628 120.570 -0.102 0.000 2.474 184 I HA 0.213 4.384 4.170 0.000 0.000 0.287 184 I C -1.678 174.459 176.117 0.033 0.000 1.048 184 I CA -1.735 59.461 61.300 -0.172 0.000 1.383 184 I CB 0.703 38.367 38.000 -0.560 0.000 1.412 184 I HN 0.093 nan 8.210 nan 0.000 0.531 185 P HA -0.060 nan 4.420 nan 0.000 0.264 185 P C 0.099 177.483 177.300 0.141 0.000 1.179 185 P CA 0.225 63.367 63.100 0.069 0.000 0.763 185 P CB 0.241 31.988 31.700 0.077 0.000 0.806 186 N N 2.157 120.873 118.700 0.028 0.000 2.515 186 N HA -0.128 4.612 4.740 0.000 0.000 0.185 186 N C 0.646 176.129 175.510 -0.045 0.000 1.109 186 N CA -0.002 53.013 53.050 -0.059 0.000 0.903 186 N CB -0.384 38.015 38.487 -0.148 0.000 0.969 186 N HN 0.348 nan 8.380 nan 0.000 0.450 187 N N 0.469 119.151 118.700 -0.029 0.000 2.235 187 N HA 0.051 4.792 4.740 0.000 0.000 0.209 187 N C -0.802 174.626 175.510 -0.136 0.000 1.122 187 N CA -0.107 52.892 53.050 -0.086 0.000 0.845 187 N CB 0.236 38.696 38.487 -0.044 0.000 1.004 187 N HN 0.341 nan 8.380 nan 0.000 0.499 188 E N 0.147 120.307 120.200 -0.067 0.000 2.227 188 E HA 0.251 4.601 4.350 0.000 0.000 0.268 188 E C -1.122 175.429 176.600 -0.082 0.000 0.907 188 E CA -0.853 55.535 56.400 -0.020 0.000 0.786 188 E CB 1.296 31.134 29.700 0.230 0.000 1.191 188 E HN 0.114 nan 8.360 nan 0.000 0.411 189 Y N 0.597 121.001 120.300 0.174 0.000 2.377 189 Y HA 0.201 4.751 4.550 -0.000 0.000 0.330 189 Y C 0.116 176.112 175.900 0.160 0.000 1.108 189 Y CA -0.366 57.818 58.100 0.139 0.000 1.308 189 Y CB 0.719 39.234 38.460 0.091 0.000 1.216 189 Y HN 0.142 nan 8.280 nan 0.000 0.518 190 V N 6.185 126.225 119.914 0.211 0.000 2.376 190 V HA 0.354 4.474 4.120 0.000 0.000 0.287 190 V C -0.361 175.817 176.094 0.141 0.000 1.015 190 V CA -0.865 61.507 62.300 0.121 0.000 0.834 190 V CB 0.970 32.700 31.823 -0.154 0.000 1.001 190 V HN 0.583 nan 8.190 nan 0.000 0.428 191 L N 5.717 127.029 121.223 0.149 0.000 2.325 191 L HA 0.689 5.029 4.340 0.000 0.000 0.278 191 L C -0.934 175.993 176.870 0.095 0.000 1.023 191 L CA -0.723 54.188 54.840 0.118 0.000 0.811 191 L CB 2.075 44.198 42.059 0.107 0.000 1.249 191 L HN 0.441 nan 8.230 nan 0.000 0.431 192 I N 1.604 122.219 120.570 0.074 0.000 2.418 192 I HA 0.692 4.862 4.170 0.000 0.000 0.287 192 I C 0.291 176.452 176.117 0.073 0.000 1.008 192 I CA 0.043 61.371 61.300 0.046 0.000 1.104 192 I CB 1.900 39.896 38.000 -0.008 0.000 1.264 192 I HN 0.599 nan 8.210 nan 0.000 0.438 193 G N 2.723 111.575 108.800 0.085 0.000 2.672 193 G HA2 0.880 4.840 3.960 0.000 0.000 0.292 193 G HA3 0.880 4.840 3.960 0.000 0.000 0.292 193 G C -0.686 174.281 174.900 0.112 0.000 1.375 193 G CA -0.432 44.736 45.100 0.113 0.000 0.890 193 G HN 0.995 nan 8.290 nan 0.000 0.476 194 G N -0.396 108.481 108.800 0.128 0.000 2.325 194 G HA2 0.329 4.289 3.960 0.000 0.000 0.285 194 G HA3 0.329 4.289 3.960 0.000 0.000 0.285 194 G C -1.714 173.256 174.900 0.117 0.000 1.303 194 G CA -0.256 44.901 45.100 0.095 0.000 0.970 194 G HN 0.824 nan 8.290 nan 0.000 0.490 195 D N 1.032 121.464 120.400 0.053 0.000 2.422 195 D HA 0.394 5.035 4.640 0.000 0.000 0.227 195 D C 1.745 178.182 176.300 0.228 0.000 1.190 195 D CA -0.506 53.538 54.000 0.073 0.000 0.905 195 D CB 0.482 41.167 40.800 -0.192 0.000 1.034 195 D HN 0.263 nan 8.370 nan 0.000 0.507 196 M N 1.917 121.677 119.600 0.267 0.000 2.492 196 M HA -0.016 4.464 4.480 0.000 0.000 0.262 196 M C 0.656 177.062 176.300 0.178 0.000 1.090 196 M CA 0.231 55.662 55.300 0.218 0.000 1.110 196 M CB -0.832 31.887 32.600 0.198 0.000 1.407 196 M HN 0.428 nan 8.290 nan 0.000 0.470 197 N N 0.717 119.539 118.700 0.203 0.000 2.714 197 N HA -0.133 4.607 4.740 0.000 0.000 0.250 197 N C -0.978 174.603 175.510 0.118 0.000 1.117 197 N CA 0.356 53.483 53.050 0.128 0.000 0.719 197 N CB -1.193 37.338 38.487 0.073 0.000 1.081 197 N HN 0.186 nan 8.380 nan 0.000 0.557 198 V N 1.293 121.329 119.914 0.205 0.000 2.357 198 V HA 0.245 4.365 4.120 0.000 0.000 0.284 198 V C 0.433 176.722 176.094 0.325 0.000 1.018 198 V CA -0.912 61.505 62.300 0.194 0.000 0.841 198 V CB 1.782 33.672 31.823 0.112 0.000 0.991 198 V HN 0.148 nan 8.190 nan 0.000 0.437 199 N N 4.017 122.848 118.700 0.218 0.000 2.458 199 N HA 0.157 4.897 4.740 0.000 0.000 0.270 199 N C 0.809 176.404 175.510 0.141 0.000 1.102 199 N CA 0.098 53.264 53.050 0.195 0.000 0.967 199 N CB 1.214 39.762 38.487 0.102 0.000 1.078 199 N HN 0.685 nan 8.380 nan 0.000 0.471 200 K N 3.857 124.296 120.400 0.064 0.000 2.262 200 K HA 0.196 4.516 4.320 0.000 0.000 0.200 200 K C 0.261 176.632 176.600 -0.381 0.000 1.049 200 K CA 0.180 56.194 56.287 -0.454 0.000 0.979 200 K CB 0.104 32.174 32.500 -0.716 0.000 0.773 200 K HN 0.595 nan 8.250 nan 0.000 0.474 201 I N 3.321 123.788 120.570 -0.172 0.000 2.742 201 I HA -0.161 4.010 4.170 0.000 0.000 0.287 201 I C 0.172 176.232 176.117 -0.094 0.000 1.186 201 I CA 0.480 61.702 61.300 -0.130 0.000 1.417 201 I CB -0.156 37.818 38.000 -0.043 0.000 1.377 201 I HN 0.492 nan 8.210 nan 0.000 0.556 202 N N 4.707 123.347 118.700 -0.101 0.000 2.741 202 N HA -0.227 4.513 4.740 0.000 0.000 0.250 202 N C 0.104 175.592 175.510 -0.038 0.000 1.115 202 N CA 1.106 54.123 53.050 -0.056 0.000 0.724 202 N CB -0.493 37.978 38.487 -0.027 0.000 1.090 202 N HN 0.783 nan 8.380 nan 0.000 0.558 203 A N -1.182 121.597 122.820 -0.068 0.000 2.600 203 A HA 0.261 4.582 4.320 0.000 0.000 0.252 203 A C 1.321 178.949 177.584 0.074 0.000 1.200 203 A CA 0.196 52.240 52.037 0.012 0.000 0.981 203 A CB 0.300 19.332 19.000 0.053 0.000 1.207 203 A HN 0.454 nan 8.150 nan 0.000 0.577 204 E N 0.730 120.915 120.200 -0.024 0.000 2.268 204 E HA -0.088 4.262 4.350 0.000 0.000 0.195 204 E C 0.686 177.346 176.600 0.100 0.000 0.995 204 E CA 0.773 57.218 56.400 0.075 0.000 0.836 204 E CB 0.015 29.691 29.700 -0.039 0.000 0.763 204 E HN 0.501 nan 8.360 nan 0.000 0.491 205 N N 0.623 119.356 118.700 0.055 0.000 2.254 205 N HA -0.040 4.700 4.740 0.000 0.000 0.190 205 N C 0.087 175.627 175.510 0.049 0.000 1.107 205 N CA 0.110 53.186 53.050 0.044 0.000 0.869 205 N CB 0.275 38.775 38.487 0.021 0.000 0.983 205 N HN 0.027 nan 8.380 nan 0.000 0.487 206 N N 1.656 120.396 118.700 0.066 0.000 2.469 206 N HA 0.036 4.776 4.740 0.000 0.000 0.239 206 N C 0.439 175.993 175.510 0.073 0.000 1.053 206 N CA -0.037 53.049 53.050 0.060 0.000 0.937 206 N CB 0.552 39.074 38.487 0.058 0.000 1.163 206 N HN -0.034 nan 8.380 nan 0.000 0.509 207 N N 2.391 121.122 118.700 0.051 0.000 2.519 207 N HA -0.148 4.592 4.740 0.000 0.000 0.186 207 N C 0.398 175.931 175.510 0.038 0.000 1.062 207 N CA 1.130 54.205 53.050 0.042 0.000 0.910 207 N CB 0.206 38.707 38.487 0.024 0.000 0.958 207 N HN 0.568 nan 8.380 nan 0.000 0.445 208 D N -1.505 118.918 120.400 0.039 0.000 2.368 208 D HA 0.019 4.659 4.640 0.000 0.000 0.218 208 D C -0.067 176.258 176.300 0.041 0.000 1.112 208 D CA -0.175 53.843 54.000 0.031 0.000 0.834 208 D CB -0.391 40.423 40.800 0.022 0.000 0.953 208 D HN 0.204 nan 8.370 nan 0.000 0.505 209 S N -0.027 115.713 115.700 0.067 0.000 2.614 209 S HA 0.062 4.533 4.470 0.000 0.000 0.265 209 S C 1.166 175.816 174.600 0.083 0.000 1.303 209 S CA -0.572 57.681 58.200 0.088 0.000 1.000 209 S CB 2.455 65.741 63.200 0.143 0.000 0.935 209 S HN 0.168 nan 8.310 nan 0.000 0.551 210 E N 0.269 120.518 120.200 0.083 0.000 2.150 210 E HA -0.211 4.139 4.350 0.000 0.000 0.193 210 E C 1.619 178.258 176.600 0.065 0.000 0.985 210 E CA 1.023 57.455 56.400 0.052 0.000 0.814 210 E CB -0.326 29.401 29.700 0.045 0.000 0.752 210 E HN 0.844 nan 8.360 nan 0.000 0.466 211 Y N 0.796 121.110 120.300 0.024 0.000 2.128 211 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 211 Y C 2.056 178.035 175.900 0.132 0.000 1.154 211 Y CA 1.887 60.016 58.100 0.048 0.000 1.149 211 Y CB -0.668 37.857 38.460 0.108 0.000 0.976 211 Y HN 0.128 nan 8.280 nan 0.000 0.505 212 A N -0.825 122.010 122.820 0.026 0.000 1.930 212 A HA -0.131 4.190 4.320 0.000 0.000 0.217 212 A C 2.382 179.964 177.584 -0.002 0.000 1.175 212 A CA 1.794 53.827 52.037 -0.008 0.000 0.627 212 A CB -1.054 17.981 19.000 0.059 0.000 0.815 212 A HN 0.486 nan 8.150 nan 0.000 0.443 213 S N -0.740 114.946 115.700 -0.024 0.000 2.423 213 S HA -0.144 4.326 4.470 0.000 0.000 0.231 213 S C 1.920 176.455 174.600 -0.109 0.000 1.014 213 S CA 1.410 59.583 58.200 -0.045 0.000 0.965 213 S CB -0.372 62.806 63.200 -0.036 0.000 0.785 213 S HN 0.674 nan 8.310 nan 0.000 0.495 214 M N 0.522 119.992 119.600 -0.217 0.000 2.080 214 M HA -0.138 4.342 4.480 0.000 0.000 0.260 214 M C 1.354 177.402 176.300 -0.421 0.000 1.068 214 M CA 1.788 56.858 55.300 -0.382 0.000 1.109 214 M CB -0.268 31.960 32.600 -0.619 0.000 1.342 214 M HN 0.279 nan 8.290 nan 0.000 0.405 215 F N 0.589 120.394 119.950 -0.242 0.000 2.234 215 F HA -0.131 4.396 4.527 0.000 0.000 0.299 215 F C 2.282 178.007 175.800 -0.126 0.000 1.087 215 F CA 1.368 59.255 58.000 -0.189 0.000 1.340 215 F CB -0.507 38.360 39.000 -0.221 0.000 1.031 215 F HN 0.112 nan 8.300 nan 0.000 0.500 216 K N -0.452 119.975 120.400 0.046 0.000 2.062 216 K HA -0.072 4.248 4.320 0.000 0.000 0.205 216 K C 1.997 178.583 176.600 -0.024 0.000 1.051 216 K CA 1.722 58.015 56.287 0.010 0.000 0.941 216 K CB -0.595 31.905 32.500 0.000 0.000 0.719 216 K HN 0.147 nan 8.250 nan 0.000 0.440 217 T N 1.932 116.452 114.554 -0.057 0.000 2.788 217 T HA -0.060 4.290 4.350 0.000 0.000 0.268 217 T C 1.727 176.385 174.700 -0.069 0.000 1.044 217 T CA 0.994 63.054 62.100 -0.067 0.000 1.139 217 T CB -0.027 68.785 68.868 -0.092 0.000 0.867 217 T HN 0.107 nan 8.240 nan 0.000 0.454 218 L N 0.661 121.831 121.223 -0.087 0.000 2.509 218 L HA 0.169 4.509 4.340 0.000 0.000 0.222 218 L C 0.228 177.083 176.870 -0.025 0.000 1.123 218 L CA -0.036 54.759 54.840 -0.075 0.000 0.856 218 L CB -0.321 41.667 42.059 -0.119 0.000 0.985 218 L HN 0.246 nan 8.230 nan 0.000 0.456 219 N N 0.253 118.950 118.700 -0.006 0.000 2.738 219 N HA -0.160 4.581 4.740 0.000 0.000 0.249 219 N C -0.149 175.389 175.510 0.047 0.000 1.047 219 N CA 0.912 53.972 53.050 0.017 0.000 0.707 219 N CB -1.193 37.296 38.487 0.003 0.000 0.937 219 N HN 0.384 nan 8.380 nan 0.000 0.545 220 A N -0.285 122.586 122.820 0.085 0.000 2.322 220 A HA 0.803 5.123 4.320 0.000 0.000 0.327 220 A C 0.590 178.301 177.584 0.212 0.000 1.134 220 A CA -0.019 52.100 52.037 0.138 0.000 0.831 220 A CB 1.212 20.283 19.000 0.119 0.000 1.288 220 A HN 0.374 nan 8.150 nan 0.000 0.472 221 S N -0.367 115.427 115.700 0.155 0.000 2.672 221 S HA 0.620 5.090 4.470 0.000 0.000 0.276 221 S C -0.304 174.289 174.600 -0.010 0.000 1.207 221 S CA -0.606 57.616 58.200 0.037 0.000 1.002 221 S CB 1.143 64.345 63.200 0.003 0.000 0.998 221 S HN 0.792 nan 8.310 nan 0.000 0.542 222 V N 3.639 123.371 119.914 -0.304 0.000 2.406 222 V HA 0.414 4.534 4.120 0.000 0.000 0.272 222 V C -1.589 174.353 176.094 -0.253 0.000 1.043 222 V CA -1.395 60.639 62.300 -0.444 0.000 0.915 222 V CB 0.567 32.027 31.823 -0.605 0.000 0.988 222 V HN 0.869 nan 8.190 nan 0.000 0.466 223 P HA 0.299 nan 4.420 nan 0.000 0.278 223 P C -0.446 176.478 177.300 -0.625 0.000 1.258 223 P CA -0.495 62.381 63.100 -0.373 0.000 0.811 223 P CB 0.952 32.498 31.700 -0.257 0.000 1.063 224 S N 0.459 115.871 115.700 -0.480 0.000 2.505 224 S HA 0.240 4.710 4.470 0.000 0.000 0.276 224 S C -0.393 174.012 174.600 -0.326 0.000 1.274 224 S CA -0.066 57.930 58.200 -0.341 0.000 1.053 224 S CB -0.471 62.598 63.200 -0.218 0.000 0.919 224 S HN 0.253 nan 8.310 nan 0.000 0.490 225 Y N 1.934 122.251 120.300 0.029 0.000 2.320 225 Y HA 0.492 5.043 4.550 0.001 0.000 0.334 225 Y C 1.218 177.153 175.900 0.060 0.000 1.055 225 Y CA -0.580 57.550 58.100 0.050 0.000 1.143 225 Y CB 1.329 39.788 38.460 -0.002 0.000 1.193 225 Y HN 0.673 nan 8.280 nan 0.000 0.477 226 T N -0.441 114.260 114.554 0.245 0.000 2.841 226 T HA 0.848 5.198 4.350 0.000 0.000 0.296 226 T C 0.159 174.957 174.700 0.164 0.000 1.166 226 T CA -0.332 61.870 62.100 0.169 0.000 1.007 226 T CB 1.602 70.552 68.868 0.137 0.000 1.253 226 T HN 1.277 nan 8.240 nan 0.000 0.511 227 G N 1.002 109.874 108.800 0.121 0.000 2.542 227 G HA2 -0.066 3.895 3.960 0.000 0.000 0.235 227 G HA3 -0.066 3.895 3.960 0.000 0.000 0.235 227 G C -0.369 174.613 174.900 0.137 0.000 1.286 227 G CA 0.213 45.378 45.100 0.109 0.000 0.904 227 G HN 1.407 nan 8.290 nan 0.000 0.577 228 H N 0.654 119.725 119.070 0.001 0.000 2.852 228 H HA 0.427 4.983 4.556 0.000 0.000 0.362 228 H C 2.165 177.542 175.328 0.082 0.000 1.122 228 H CA 1.531 57.575 56.048 -0.006 0.000 1.419 228 H CB 0.812 30.512 29.762 -0.104 0.000 1.401 228 H HN 0.914 nan 8.280 nan 0.000 0.609 229 T N 0.753 115.007 114.554 -0.500 0.000 3.129 229 T HA 0.506 4.856 4.350 0.000 0.000 0.251 229 T C 0.359 174.962 174.700 -0.161 0.000 1.117 229 T CA 0.135 62.074 62.100 -0.269 0.000 1.034 229 T CB -0.102 68.621 68.868 -0.242 0.000 0.968 229 T HN 0.625 nan 8.240 nan 0.000 0.526 230 A N 0.740 123.373 122.820 -0.312 0.000 2.594 230 A HA 0.651 4.971 4.320 0.000 0.000 0.295 230 A C 0.805 178.387 177.584 -0.002 0.000 1.071 230 A CA -0.195 51.795 52.037 -0.077 0.000 0.685 230 A CB 1.095 20.059 19.000 -0.061 0.000 1.285 230 A HN 0.221 nan 8.150 nan 0.000 0.405 231 T N -3.134 111.319 114.554 -0.168 0.000 3.014 231 T HA 0.177 4.528 4.350 0.000 0.000 0.250 231 T C -0.006 174.644 174.700 -0.084 0.000 1.060 231 T CA 0.597 62.642 62.100 -0.091 0.000 1.040 231 T CB -0.026 68.670 68.868 -0.286 0.000 0.971 231 T HN 0.855 nan 8.240 nan 0.000 0.497 232 W N 2.424 123.522 121.300 -0.336 0.000 2.521 232 W HA 0.614 5.274 4.660 0.000 0.000 0.310 232 W C -2.064 174.300 176.519 -0.257 0.000 1.000 232 W CA -1.304 55.741 57.345 -0.501 0.000 1.353 232 W CB 1.200 30.280 29.460 -0.633 0.000 1.276 232 W HN -0.076 nan 8.180 nan 0.000 0.417 233 D N 4.016 124.044 120.400 -0.620 0.000 2.440 233 D HA 0.345 4.985 4.640 0.000 0.000 0.252 233 D C 0.790 176.785 176.300 -0.509 0.000 1.180 233 D CA 0.014 53.770 54.000 -0.407 0.000 0.894 233 D CB 1.715 42.553 40.800 0.063 0.000 1.111 233 D HN 0.432 nan 8.370 nan 0.000 0.544 234 A N 2.421 124.862 122.820 -0.631 0.000 2.172 234 A HA -0.077 4.244 4.320 0.000 0.000 0.216 234 A C 1.806 179.280 177.584 -0.182 0.000 1.154 234 A CA 1.585 53.367 52.037 -0.425 0.000 0.701 234 A CB -0.394 18.372 19.000 -0.390 0.000 0.789 234 A HN 0.563 nan 8.150 nan 0.000 0.465 235 T N -4.109 110.370 114.554 -0.126 0.000 3.100 235 T HA 0.026 4.376 4.350 0.000 0.000 0.253 235 T C 1.245 175.943 174.700 -0.004 0.000 1.118 235 T CA 1.655 63.732 62.100 -0.039 0.000 1.058 235 T CB -0.234 68.630 68.868 -0.007 0.000 0.953 235 T HN 0.580 nan 8.240 nan 0.000 0.515 236 T N -2.634 111.922 114.554 0.002 0.000 3.028 236 T HA 0.263 4.613 4.350 0.000 0.000 0.262 236 T C 0.281 175.022 174.700 0.069 0.000 0.916 236 T CA -0.517 61.609 62.100 0.044 0.000 0.873 236 T CB -0.182 68.721 68.868 0.059 0.000 1.232 236 T HN 0.274 nan 8.240 nan 0.000 0.529 237 N N 2.154 120.839 118.700 -0.025 0.000 2.425 237 N HA 0.231 4.971 4.740 0.000 0.000 0.268 237 N C 1.360 176.854 175.510 -0.027 0.000 0.991 237 N CA 0.512 53.513 53.050 -0.083 0.000 0.931 237 N CB 2.159 40.395 38.487 -0.418 0.000 1.130 237 N HN 0.352 nan 8.380 nan 0.000 0.493 238 S N 4.111 119.857 115.700 0.076 0.000 2.399 238 S HA -0.100 4.370 4.470 0.000 0.000 0.231 238 S C 1.903 176.708 174.600 0.342 0.000 1.022 238 S CA 0.654 58.968 58.200 0.191 0.000 0.983 238 S CB -0.231 63.099 63.200 0.217 0.000 0.803 238 S HN 0.659 nan 8.310 nan 0.000 0.480 239 I N 2.052 122.751 120.570 0.214 0.000 2.277 239 I HA -0.019 4.152 4.170 0.000 0.000 0.243 239 I C 3.084 179.274 176.117 0.120 0.000 1.094 239 I CA 0.968 62.360 61.300 0.153 0.000 1.393 239 I CB -0.681 37.236 38.000 -0.138 0.000 1.078 239 I HN 0.402 nan 8.210 nan 0.000 0.417 240 A N 0.853 123.623 122.820 -0.083 0.000 1.972 240 A HA -0.255 4.065 4.320 0.000 0.000 0.219 240 A C 2.379 179.942 177.584 -0.035 0.000 1.169 240 A CA 1.805 53.741 52.037 -0.168 0.000 0.635 240 A CB -0.525 18.042 19.000 -0.722 0.000 0.810 240 A HN 0.357 nan 8.150 nan 0.000 0.446 241 K N -1.735 118.668 120.400 0.006 0.000 2.097 241 K HA -0.206 4.114 4.320 0.000 0.000 0.206 241 K C 1.903 178.601 176.600 0.163 0.000 1.049 241 K CA 1.710 58.033 56.287 0.060 0.000 0.933 241 K CB -0.364 32.179 32.500 0.071 0.000 0.717 241 K HN 0.540 nan 8.250 nan 0.000 0.442 242 Y N 1.585 122.002 120.300 0.196 0.000 2.163 242 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 242 Y C 1.467 177.479 175.900 0.187 0.000 1.136 242 Y CA 2.176 60.426 58.100 0.250 0.000 1.147 242 Y CB -0.328 38.399 38.460 0.446 0.000 0.987 242 Y HN 0.220 nan 8.280 nan 0.000 0.509 243 N N -1.462 117.329 118.700 0.152 0.000 2.135 243 N HA -0.079 4.661 4.740 0.000 0.000 0.186 243 N C -0.551 174.758 175.510 -0.336 0.000 1.027 243 N CA 0.986 54.025 53.050 -0.019 0.000 0.849 243 N CB -0.024 38.698 38.487 0.391 0.000 1.002 243 N HN 0.146 nan 8.380 nan 0.000 0.425 244 F N -0.159 119.849 119.950 0.096 0.000 2.794 244 F HA 0.319 4.846 4.527 0.000 0.000 0.353 244 F C -1.914 173.889 175.800 0.005 0.000 1.371 244 F CA -1.793 56.268 58.000 0.100 0.000 1.173 244 F CB 1.553 40.731 39.000 0.297 0.000 1.693 244 F HN -0.103 nan 8.300 nan 0.000 0.606 245 P HA -0.177 nan 4.420 nan 0.000 0.218 245 P C 0.360 177.684 177.300 0.040 0.000 1.146 245 P CA 1.657 64.779 63.100 0.037 0.000 0.813 245 P CB 0.488 32.198 31.700 0.016 0.000 0.778 246 D N -0.911 119.536 120.400 0.079 0.000 2.363 246 D HA 0.089 4.730 4.640 0.000 0.000 0.214 246 D C 0.171 176.531 176.300 0.099 0.000 1.093 246 D CA 0.180 54.222 54.000 0.071 0.000 0.837 246 D CB 0.249 41.088 40.800 0.065 0.000 0.948 246 D HN 0.105 nan 8.370 nan 0.000 0.507 247 S N 2.254 118.042 115.700 0.146 0.000 2.523 247 S HA 0.298 4.768 4.470 0.000 0.000 0.275 247 S C -2.205 172.443 174.600 0.080 0.000 1.281 247 S CA -0.965 57.340 58.200 0.175 0.000 1.050 247 S CB 1.369 64.779 63.200 0.351 0.000 0.937 247 S HN 0.001 nan 8.310 nan 0.000 0.492 248 P HA 0.180 nan 4.420 nan 0.000 0.269 248 P C -0.610 176.727 177.300 0.061 0.000 1.209 248 P CA -0.220 62.912 63.100 0.053 0.000 0.776 248 P CB 0.336 32.071 31.700 0.058 0.000 0.876 249 A N 2.794 125.617 122.820 0.004 0.000 2.520 249 A HA 0.129 4.449 4.320 0.000 0.000 0.235 249 A C 0.225 177.865 177.584 0.092 0.000 1.065 249 A CA 0.353 52.388 52.037 -0.004 0.000 0.764 249 A CB -0.191 18.795 19.000 -0.023 0.000 1.002 249 A HN 0.577 nan 8.150 nan 0.000 0.502 250 E N -0.726 119.575 120.200 0.169 0.000 2.336 250 E HA 0.412 4.762 4.350 0.000 0.000 0.267 250 E C -1.894 174.778 176.600 0.121 0.000 0.906 250 E CA -0.473 56.029 56.400 0.170 0.000 0.781 250 E CB 2.180 32.011 29.700 0.218 0.000 1.261 250 E HN 0.625 nan 8.360 nan 0.000 0.436 251 Y N 2.329 122.622 120.300 -0.011 0.000 2.464 251 Y HA 0.299 4.849 4.550 0.000 0.000 0.326 251 Y C -0.142 175.724 175.900 -0.056 0.000 0.969 251 Y CA -0.160 57.888 58.100 -0.087 0.000 1.270 251 Y CB 0.301 38.654 38.460 -0.178 0.000 1.103 251 Y HN 0.439 nan 8.280 nan 0.000 0.491 252 L N 3.246 124.403 121.223 -0.109 0.000 2.920 252 L HA 0.367 4.707 4.340 0.000 0.000 0.257 252 L C -0.670 176.201 176.870 0.002 0.000 1.150 252 L CA -0.005 54.886 54.840 0.086 0.000 0.959 252 L CB 0.536 42.681 42.059 0.143 0.000 1.321 252 L HN 0.468 nan 8.230 nan 0.000 0.555 253 D N -0.326 119.865 120.400 -0.349 0.000 2.217 253 D HA 0.553 5.193 4.640 0.000 0.000 0.243 253 D C -1.133 174.943 176.300 -0.372 0.000 1.054 253 D CA 0.028 53.912 54.000 -0.194 0.000 0.838 253 D CB 1.301 42.046 40.800 -0.093 0.000 1.162 253 D HN -0.129 nan 8.370 nan 0.000 0.472 254 Y N 0.509 120.911 120.300 0.170 0.000 2.615 254 Y HA 0.603 5.153 4.550 0.000 0.000 0.341 254 Y C -0.572 175.417 175.900 0.149 0.000 1.089 254 Y CA -1.147 57.091 58.100 0.230 0.000 1.049 254 Y CB 1.609 40.226 38.460 0.263 0.000 1.296 254 Y HN 0.183 nan 8.280 nan 0.000 0.470 255 I N 3.967 124.736 120.570 0.332 0.000 2.540 255 I HA 0.422 4.592 4.170 0.000 0.000 0.280 255 I C -1.114 175.114 176.117 0.186 0.000 1.083 255 I CA -0.385 61.034 61.300 0.198 0.000 1.080 255 I CB 1.086 39.168 38.000 0.136 0.000 1.205 255 I HN 0.517 nan 8.210 nan 0.000 0.459 256 I N 2.171 122.836 120.570 0.158 0.000 3.002 256 I HA 0.981 5.151 4.170 0.000 0.000 0.310 256 I C -0.479 175.707 176.117 0.115 0.000 1.087 256 I CA -0.808 60.581 61.300 0.149 0.000 1.017 256 I CB 2.258 40.369 38.000 0.185 0.000 1.226 256 I HN 0.447 nan 8.210 nan 0.000 0.443 257 A N 2.456 125.349 122.820 0.120 0.000 2.324 257 A HA 0.593 4.913 4.320 0.000 0.000 0.330 257 A C -0.110 177.549 177.584 0.125 0.000 1.165 257 A CA -0.547 51.568 52.037 0.130 0.000 0.813 257 A CB 1.282 20.374 19.000 0.154 0.000 1.197 257 A HN 0.792 nan 8.150 nan 0.000 0.484 258 S N 0.790 116.568 115.700 0.130 0.000 2.531 258 S HA 0.138 4.608 4.470 0.000 0.000 0.279 258 S C 0.894 175.574 174.600 0.132 0.000 1.305 258 S CA -0.255 58.026 58.200 0.135 0.000 1.058 258 S CB 0.250 63.565 63.200 0.191 0.000 0.899 258 S HN 0.617 nan 8.310 nan 0.000 0.493 259 K N 2.768 123.217 120.400 0.081 0.000 2.432 259 K HA 0.012 4.332 4.320 0.000 0.000 0.196 259 K C 0.394 176.985 176.600 -0.016 0.000 1.038 259 K CA 0.585 56.894 56.287 0.037 0.000 0.986 259 K CB 0.064 32.575 32.500 0.018 0.000 0.782 259 K HN 0.611 nan 8.250 nan 0.000 0.485 260 D N 0.183 120.563 120.400 -0.032 0.000 2.349 260 D HA 0.013 4.654 4.640 0.000 0.000 0.224 260 D C 0.287 176.238 176.300 -0.582 0.000 1.029 260 D CA 0.793 54.648 54.000 -0.240 0.000 0.879 260 D CB 0.250 40.905 40.800 -0.241 0.000 0.906 260 D HN 0.297 nan 8.370 nan 0.000 0.528 261 H N -0.791 118.246 119.070 -0.054 0.000 3.766 261 H HA 0.556 5.112 4.556 0.000 0.000 0.346 261 H C -0.309 174.951 175.328 -0.114 0.000 1.689 261 H CA -0.817 55.180 56.048 -0.085 0.000 1.205 261 H CB 0.232 29.946 29.762 -0.081 0.000 1.575 261 H HN -0.166 nan 8.280 nan 0.000 0.704 262 A N 0.844 123.612 122.820 -0.087 0.000 2.537 262 A HA 0.060 4.380 4.320 0.000 0.000 0.260 262 A C -0.530 176.998 177.584 -0.094 0.000 1.082 262 A CA 0.026 51.863 52.037 -0.334 0.000 0.765 262 A CB -1.063 17.255 19.000 -1.136 0.000 1.019 262 A HN 0.561 nan 8.150 nan 0.000 0.507 263 N N 3.562 122.272 118.700 0.016 0.000 2.406 263 N HA 0.429 5.169 4.740 0.000 0.000 0.251 263 N C -2.735 172.913 175.510 0.231 0.000 1.069 263 N CA -0.899 52.222 53.050 0.119 0.000 0.947 263 N CB 0.671 39.193 38.487 0.058 0.000 1.111 263 N HN 0.404 nan 8.380 nan 0.000 0.497 264 P HA 0.026 nan 4.420 nan 0.000 0.268 264 P C 0.481 177.868 177.300 0.144 0.000 1.204 264 P CA -0.137 63.111 63.100 0.247 0.000 0.768 264 P CB 0.698 32.460 31.700 0.103 0.000 0.842 265 S N 2.019 117.808 115.700 0.148 0.000 2.423 265 S HA -0.106 4.364 4.470 0.000 0.000 0.231 265 S C 0.256 174.963 174.600 0.178 0.000 1.014 265 S CA 0.725 59.003 58.200 0.131 0.000 0.965 265 S CB -0.555 62.715 63.200 0.117 0.000 0.785 265 S HN 0.568 nan 8.310 nan 0.000 0.495 266 Y N -0.327 119.979 120.300 0.011 0.000 2.442 266 Y HA 0.660 5.211 4.550 0.001 0.000 0.330 266 Y C -1.621 174.269 175.900 -0.017 0.000 1.100 266 Y CA -1.471 56.625 58.100 -0.006 0.000 1.034 266 Y CB 1.456 39.910 38.460 -0.010 0.000 1.285 266 Y HN 0.211 nan 8.280 nan 0.000 0.440 267 I N 6.176 126.355 120.570 -0.653 0.000 2.548 267 I HA 0.429 4.600 4.170 0.000 0.000 0.287 267 I C -1.736 173.984 176.117 -0.662 0.000 1.103 267 I CA -0.303 60.709 61.300 -0.480 0.000 1.049 267 I CB 1.394 39.274 38.000 -0.200 0.000 1.232 267 I HN 0.809 nan 8.210 nan 0.000 0.429 268 E N 6.637 126.536 120.200 -0.503 0.000 2.212 268 E HA 0.429 4.780 4.350 0.000 0.000 0.268 268 E C -1.329 175.216 176.600 -0.091 0.000 0.902 268 E CA -0.761 55.453 56.400 -0.310 0.000 0.779 268 E CB 1.727 31.360 29.700 -0.112 0.000 1.172 268 E HN 0.674 nan 8.360 nan 0.000 0.409 269 N N 3.607 122.292 118.700 -0.025 0.000 2.483 269 N HA 0.162 4.902 4.740 0.000 0.000 0.267 269 N C -1.298 174.323 175.510 0.185 0.000 0.998 269 N CA -0.407 52.714 53.050 0.118 0.000 0.918 269 N CB 1.482 40.117 38.487 0.247 0.000 1.215 269 N HN 0.263 nan 8.380 nan 0.000 0.500 270 K N 2.906 123.390 120.400 0.140 0.000 2.307 270 K HA 0.327 4.647 4.320 0.000 0.000 0.263 270 K C -0.945 175.717 176.600 0.104 0.000 0.973 270 K CA -0.533 55.834 56.287 0.134 0.000 0.846 270 K CB 1.190 33.749 32.500 0.099 0.000 1.100 270 K HN 0.142 nan 8.250 nan 0.000 0.438 271 V N 6.463 126.446 119.914 0.115 0.000 2.432 271 V HA 0.229 4.349 4.120 0.000 0.000 0.271 271 V C 0.241 176.330 176.094 -0.009 0.000 1.046 271 V CA -0.597 61.733 62.300 0.051 0.000 0.945 271 V CB 0.627 32.495 31.823 0.075 0.000 0.992 271 V HN 0.689 nan 8.190 nan 0.000 0.471 272 L N 4.715 125.886 121.223 -0.088 0.000 2.375 272 L HA 0.537 4.877 4.340 0.000 0.000 0.268 272 L C 0.344 176.979 176.870 -0.392 0.000 1.058 272 L CA -0.471 54.268 54.840 -0.169 0.000 0.803 272 L CB 1.006 42.983 42.059 -0.137 0.000 1.212 272 L HN 0.580 nan 8.230 nan 0.000 0.451 273 Q N 2.075 121.602 119.800 -0.454 0.000 2.831 273 Q HA 0.266 4.606 4.340 0.000 0.000 0.366 273 Q C -2.352 173.459 176.000 -0.315 0.000 0.899 273 Q CA -1.532 53.816 55.803 -0.757 0.000 0.987 273 Q CB 0.989 29.210 28.738 -0.861 0.000 1.382 273 Q HN 0.385 nan 8.270 nan 0.000 0.403 274 P HA 0.149 nan 4.420 nan 0.000 0.276 274 P C -0.605 176.818 177.300 0.204 0.000 1.230 274 P CA -0.269 62.850 63.100 0.033 0.000 0.776 274 P CB 1.158 32.822 31.700 -0.060 0.000 0.888 275 K N 1.547 122.060 120.400 0.189 0.000 2.138 275 K HA 0.363 4.683 4.320 0.000 0.000 0.263 275 K C 0.606 177.229 176.600 0.039 0.000 0.965 275 K CA -0.453 55.902 56.287 0.113 0.000 0.868 275 K CB 1.873 34.409 32.500 0.060 0.000 1.083 275 K HN 0.598 nan 8.250 nan 0.000 0.443 276 S N 1.893 117.410 115.700 -0.306 0.000 2.693 276 S HA 0.580 5.050 4.470 0.000 0.000 0.276 276 S C -2.430 172.128 174.600 -0.070 0.000 1.192 276 S CA -1.280 56.597 58.200 -0.537 0.000 0.994 276 S CB 0.998 63.597 63.200 -1.001 0.000 1.012 276 S HN 0.203 nan 8.310 nan 0.000 0.550 277 P HA 0.178 nan 4.420 nan 0.000 0.270 277 P C -0.683 176.706 177.300 0.149 0.000 1.223 277 P CA -0.289 62.869 63.100 0.098 0.000 0.785 277 P CB 0.231 32.004 31.700 0.122 0.000 0.923 278 Q N 1.600 121.455 119.800 0.092 0.000 2.330 278 Q HA 0.127 4.467 4.340 0.000 0.000 0.279 278 Q C -0.482 175.620 176.000 0.169 0.000 1.024 278 Q CA 0.544 56.376 55.803 0.047 0.000 0.900 278 Q CB 0.431 29.160 28.738 -0.015 0.000 1.221 278 Q HN 0.535 nan 8.270 nan 0.000 0.396 279 W N 0.937 122.276 121.300 0.066 0.000 2.950 279 W HA 0.616 5.276 4.660 0.000 0.000 0.340 279 W C -1.287 175.303 176.519 0.119 0.000 1.139 279 W CA -1.019 56.377 57.345 0.085 0.000 1.188 279 W CB 0.801 30.319 29.460 0.097 0.000 1.426 279 W HN 0.308 nan 8.180 nan 0.000 0.531 280 T N 2.154 116.889 114.554 0.301 0.000 2.893 280 T HA 0.592 4.942 4.350 0.000 0.000 0.291 280 T C -0.209 174.649 174.700 0.263 0.000 1.028 280 T CA -0.464 61.732 62.100 0.159 0.000 0.995 280 T CB 2.266 71.166 68.868 0.054 0.000 1.051 280 T HN 0.545 nan 8.240 nan 0.000 0.470 281 V N -0.451 119.591 119.914 0.212 0.000 3.102 281 V HA 0.931 5.052 4.120 0.000 0.000 0.312 281 V C -0.652 175.494 176.094 0.086 0.000 1.135 281 V CA -0.845 61.553 62.300 0.163 0.000 1.022 281 V CB 2.086 34.016 31.823 0.178 0.000 1.056 281 V HN 0.828 nan 8.190 nan 0.000 0.436 282 T N 1.800 116.352 114.554 -0.003 0.000 2.824 282 T HA 0.750 5.100 4.350 0.000 0.000 0.282 282 T C -0.516 174.079 174.700 -0.175 0.000 0.993 282 T CA -0.398 61.684 62.100 -0.031 0.000 0.967 282 T CB 1.495 70.324 68.868 -0.065 0.000 0.960 282 T HN 0.928 nan 8.240 nan 0.000 0.441 283 S N 2.118 117.716 115.700 -0.170 0.000 2.614 283 S HA 0.401 4.871 4.470 0.000 0.000 0.275 283 S C -1.006 173.455 174.600 -0.232 0.000 1.161 283 S CA -0.879 56.943 58.200 -0.629 0.000 0.969 283 S CB 0.794 63.185 63.200 -1.347 0.000 1.059 283 S HN 0.851 nan 8.310 nan 0.000 0.482 284 W N 3.351 124.734 121.300 0.139 0.000 5.563 284 W HA -0.235 4.425 4.660 0.000 0.000 0.396 284 W C -0.459 176.341 176.519 0.469 0.000 1.519 284 W CA -0.019 57.506 57.345 0.301 0.000 0.953 284 W CB -2.888 26.721 29.460 0.248 0.000 2.691 284 W HN 0.946 nan 8.180 nan 0.000 1.444 285 F N -2.752 117.289 119.950 0.152 0.000 3.021 285 F HA -0.318 4.210 4.527 0.000 0.000 0.294 285 F C 1.210 177.054 175.800 0.074 0.000 0.761 285 F CA 1.849 59.905 58.000 0.093 0.000 1.102 285 F CB -1.653 37.402 39.000 0.091 0.000 1.380 285 F HN 0.066 nan 8.300 nan 0.000 0.387 286 Q N 0.686 120.637 119.800 0.251 0.000 2.337 286 Q HA 0.520 4.860 4.340 0.000 0.000 0.266 286 Q C 0.002 175.965 176.000 -0.062 0.000 1.023 286 Q CA -0.681 55.165 55.803 0.072 0.000 0.829 286 Q CB 2.265 31.067 28.738 0.107 0.000 1.306 286 Q HN 0.285 nan 8.270 nan 0.000 0.449 287 K N 2.056 122.325 120.400 -0.218 0.000 2.156 287 K HA 0.491 4.812 4.320 0.000 0.000 0.271 287 K C -0.962 175.389 176.600 -0.415 0.000 0.995 287 K CA -0.360 55.821 56.287 -0.176 0.000 0.890 287 K CB 0.889 33.319 32.500 -0.116 0.000 1.073 287 K HN 0.416 nan 8.250 nan 0.000 0.454 288 Y N 0.122 120.333 120.300 -0.148 0.000 2.425 288 Y HA 0.294 4.844 4.550 0.000 0.000 0.344 288 Y C 0.069 175.740 175.900 -0.383 0.000 0.969 288 Y CA -0.800 57.131 58.100 -0.282 0.000 1.052 288 Y CB 2.397 40.697 38.460 -0.268 0.000 1.215 288 Y HN 0.417 nan 8.280 nan 0.000 0.451 289 T N 3.164 117.433 114.554 -0.474 0.000 2.841 289 T HA 0.622 4.972 4.350 0.000 0.000 0.283 289 T C -1.359 172.789 174.700 -0.921 0.000 1.000 289 T CA -0.790 60.995 62.100 -0.525 0.000 0.977 289 T CB 0.652 69.331 68.868 -0.316 0.000 0.979 289 T HN 0.374 nan 8.240 nan 0.000 0.446 290 Y N 1.594 121.428 120.300 -0.777 0.000 2.605 290 Y HA 0.491 5.041 4.550 0.000 0.000 0.343 290 Y C 0.777 176.277 175.900 -0.667 0.000 1.036 290 Y CA -1.242 56.405 58.100 -0.756 0.000 1.065 290 Y CB 1.482 39.320 38.460 -1.037 0.000 1.288 290 Y HN 0.642 nan 8.280 nan 0.000 0.481 291 N N -0.562 118.074 118.700 -0.107 0.000 2.466 291 N HA 0.143 4.883 4.740 0.000 0.000 0.272 291 N C -1.442 174.117 175.510 0.083 0.000 1.455 291 N CA -0.168 52.875 53.050 -0.012 0.000 0.875 291 N CB 0.466 38.937 38.487 -0.028 0.000 1.372 291 N HN 0.563 nan 8.380 nan 0.000 0.492 292 D N -0.072 120.470 120.400 0.236 0.000 2.575 292 D HA 0.223 4.864 4.640 0.000 0.000 0.236 292 D C 0.162 176.651 176.300 0.316 0.000 1.075 292 D CA -0.454 53.680 54.000 0.224 0.000 0.860 292 D CB 1.650 42.577 40.800 0.212 0.000 1.475 292 D HN -0.021 nan 8.370 nan 0.000 0.474 293 Y N 0.369 120.856 120.300 0.312 0.000 2.395 293 Y HA 0.019 4.569 4.550 0.001 0.000 0.293 293 Y C 1.495 177.467 175.900 0.119 0.000 1.123 293 Y CA 0.451 58.688 58.100 0.228 0.000 1.227 293 Y CB 0.611 39.240 38.460 0.283 0.000 1.012 293 Y HN 0.198 nan 8.280 nan 0.000 0.552 294 S N -1.170 114.688 115.700 0.263 0.000 2.636 294 S HA 0.110 4.580 4.470 0.000 0.000 0.268 294 S C -0.439 174.151 174.600 -0.017 0.000 1.159 294 S CA -0.337 57.918 58.200 0.092 0.000 0.815 294 S CB 0.646 63.834 63.200 -0.021 0.000 1.130 294 S HN 0.287 nan 8.310 nan 0.000 0.471 295 D N 0.270 120.560 120.400 -0.183 0.000 2.347 295 D HA 0.042 4.682 4.640 0.000 0.000 0.213 295 D C 0.296 176.499 176.300 -0.161 0.000 0.985 295 D CA 0.689 54.537 54.000 -0.254 0.000 0.879 295 D CB -0.329 40.227 40.800 -0.406 0.000 0.919 295 D HN 0.548 nan 8.370 nan 0.000 0.526 296 H N -0.748 118.264 119.070 -0.097 0.000 2.533 296 H HA 0.273 4.829 4.556 0.000 0.000 0.343 296 H C -0.654 174.684 175.328 0.017 0.000 1.160 296 H CA -0.650 55.384 56.048 -0.024 0.000 1.218 296 H CB 1.366 31.171 29.762 0.071 0.000 1.566 296 H HN -0.014 nan 8.280 nan 0.000 0.522 297 Y N 1.841 122.234 120.300 0.155 0.000 2.376 297 Y HA 0.185 4.735 4.550 0.000 0.000 0.325 297 Y C -1.763 174.033 175.900 -0.173 0.000 1.199 297 Y CA -2.100 55.981 58.100 -0.032 0.000 1.206 297 Y CB 1.429 39.848 38.460 -0.069 0.000 1.229 297 Y HN 0.440 nan 8.280 nan 0.000 0.480 298 P HA 0.144 nan 4.420 nan 0.000 0.281 298 P C -1.133 176.084 177.300 -0.138 0.000 1.249 298 P CA -0.217 62.617 63.100 -0.444 0.000 0.810 298 P CB 1.935 33.182 31.700 -0.755 0.000 1.008 299 V N 2.283 122.166 119.914 -0.051 0.000 2.409 299 V HA 0.288 4.408 4.120 0.000 0.000 0.291 299 V C 0.349 176.465 176.094 0.036 0.000 1.020 299 V CA -0.464 61.839 62.300 0.005 0.000 0.848 299 V CB 1.225 33.062 31.823 0.023 0.000 0.990 299 V HN 0.586 nan 8.190 nan 0.000 0.430 300 E N 3.565 123.795 120.200 0.050 0.000 2.113 300 E HA 0.686 5.036 4.350 0.000 0.000 0.273 300 E C -0.458 176.183 176.600 0.069 0.000 0.924 300 E CA -0.520 55.916 56.400 0.061 0.000 0.764 300 E CB 1.439 31.177 29.700 0.064 0.000 1.104 300 E HN 0.841 nan 8.360 nan 0.000 0.406 301 A N 3.674 126.532 122.820 0.063 0.000 2.305 301 A HA 0.537 4.857 4.320 0.000 0.000 0.322 301 A C -0.507 177.103 177.584 0.044 0.000 1.187 301 A CA -0.537 51.530 52.037 0.051 0.000 0.825 301 A CB 1.562 20.591 19.000 0.050 0.000 1.164 301 A HN 0.577 nan 8.150 nan 0.000 0.498 302 T N 2.680 117.257 114.554 0.039 0.000 2.786 302 T HA 0.546 4.896 4.350 0.000 0.000 0.283 302 T C -0.752 173.967 174.700 0.032 0.000 0.992 302 T CA 0.070 62.209 62.100 0.065 0.000 0.954 302 T CB 0.349 69.300 68.868 0.139 0.000 0.934 302 T HN 0.377 nan 8.240 nan 0.000 0.440 303 I N 2.444 123.012 120.570 -0.003 0.000 2.389 303 I HA 0.374 4.545 4.170 0.000 0.000 0.288 303 I C 0.456 176.529 176.117 -0.073 0.000 0.999 303 I CA -0.435 60.825 61.300 -0.066 0.000 1.129 303 I CB 1.935 39.841 38.000 -0.157 0.000 1.288 303 I HN 0.493 nan 8.210 nan 0.000 0.444 304 S N 7.218 122.922 115.700 0.007 0.000 2.499 304 S HA 0.645 5.115 4.470 0.000 0.000 0.275 304 S C -0.086 174.446 174.600 -0.114 0.000 1.257 304 S CA -0.357 57.845 58.200 0.003 0.000 1.050 304 S CB 0.188 63.452 63.200 0.106 0.000 0.937 304 S HN 0.501 nan 8.310 nan 0.000 0.490 305 M N 0.000 119.521 119.600 -0.132 0.000 2.572 305 M HA 0.000 4.480 4.480 0.000 0.000 0.227 305 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 305 M CB 0.000 32.465 32.600 -0.226 0.000 1.302 305 M HN 0.000 nan 8.290 nan 0.000 0.411