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 1d6a_1_B DATA FIRST_RESID 1 DATA SEQUENCE VNTIIYNVGS TTISKYATFL NDLRNEAKDP SLKcYGIPML PNTNTNPKYV DATA SEQUENCE LVELQGSNKK TITLMLRRNN LYVMGYSDPF ETNKcRYHIF NDISGTERQD DATA SEQUENCE VETTLcPNAN SRVSKNINFD SRYPTLESKA GVKSRSQVQL GIQILDSNIG DATA SEQUENCE KISGVMSFTE KTEAEFLLVA IQMVSEAARF KYIENQVKTN FNRAFNPNPK DATA SEQUENCE VLNLQETWGK ISTAIHDAKN GVLPKPLELV DASGAKWIVL RVDEIKPDVA DATA SEQUENCE LLNYVGGScQ TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.138 176.094 0.073 0.000 1.182 1 V CA 0.000 62.351 62.300 0.084 0.000 1.235 1 V CB 0.000 31.896 31.823 0.122 0.000 1.184 2 N N 5.551 124.293 118.700 0.071 0.000 2.493 2 N HA 0.225 nan 4.740 nan 0.000 0.275 2 N C -1.078 174.483 175.510 0.084 0.000 1.186 2 N CA -0.624 52.467 53.050 0.068 0.000 0.978 2 N CB 1.874 40.396 38.487 0.059 0.000 1.184 2 N HN 0.297 8.719 8.380 0.070 0.000 0.487 3 T N 0.948 115.552 114.554 0.084 0.000 2.829 3 T HA 0.431 nan 4.350 nan 0.000 0.280 3 T C -0.809 173.960 174.700 0.115 0.000 0.999 3 T CA -0.520 61.641 62.100 0.101 0.000 0.983 3 T CB 1.581 70.503 68.868 0.090 0.000 0.968 3 T HN 0.123 8.407 8.240 0.075 0.000 0.446 4 I N 6.451 127.113 120.570 0.153 0.000 2.362 4 I HA 0.319 nan 4.170 nan 0.000 0.289 4 I C -1.497 174.749 176.117 0.215 0.000 0.994 4 I CA -2.379 59.043 61.300 0.202 0.000 1.158 4 I CB 1.722 39.882 38.000 0.267 0.000 1.315 4 I HN 0.632 8.834 8.210 0.163 0.106 0.451 5 I N 6.464 127.137 120.570 0.172 0.000 2.359 5 I HA 0.338 nan 4.170 nan 0.000 0.294 5 I C -1.537 174.642 176.117 0.104 0.000 0.987 5 I CA -1.028 60.339 61.300 0.112 0.000 1.225 5 I CB 1.265 39.308 38.000 0.072 0.000 1.366 5 I HN 0.172 8.481 8.210 0.164 0.000 0.466 6 Y N 9.117 129.302 120.300 -0.191 0.000 2.354 6 Y HA 0.212 nan 4.550 nan 0.000 0.330 6 Y C -2.740 173.045 175.900 -0.192 0.000 1.011 6 Y CA -1.353 56.545 58.100 -0.337 0.000 1.099 6 Y CB 3.647 41.488 38.460 -1.031 0.000 1.179 6 Y HN 0.725 9.004 8.280 -0.001 0.000 0.442 7 N N 7.594 125.909 118.700 -0.642 0.000 2.415 7 N HA 0.076 nan 4.740 nan 0.000 0.246 7 N C 0.111 175.159 175.510 -0.770 0.000 1.078 7 N CA 0.056 52.798 53.050 -0.512 0.000 0.942 7 N CB 0.449 38.769 38.487 -0.277 0.000 1.140 7 N HN 0.338 8.410 8.380 -0.512 0.000 0.501 8 V N 4.077 123.682 119.914 -0.514 0.000 2.788 8 V HA -0.086 nan 4.120 nan 0.000 0.251 8 V C 0.854 176.837 176.094 -0.185 0.000 1.068 8 V CA 1.879 63.982 62.300 -0.328 0.000 1.090 8 V CB -0.415 31.343 31.823 -0.109 0.000 0.710 8 V HN 0.528 8.405 8.190 -0.353 0.101 0.467 9 G N -1.698 107.007 108.800 -0.159 0.000 2.448 9 G HA2 -0.222 nan 3.960 nan 0.000 0.219 9 G HA3 -0.222 nan 3.960 nan 0.000 0.219 9 G C -0.327 174.525 174.900 -0.080 0.000 1.127 9 G CA 0.852 45.892 45.100 -0.100 0.000 0.766 9 G HN -0.493 7.768 8.290 -0.179 -0.078 0.552 10 S N -0.512 115.129 115.700 -0.098 0.000 2.536 10 S HA 0.202 nan 4.470 nan 0.000 0.246 10 S C -1.823 172.752 174.600 -0.042 0.000 1.077 10 S CA -0.214 57.958 58.200 -0.048 0.000 1.091 10 S CB 0.585 63.763 63.200 -0.037 0.000 1.148 10 S HN -0.555 7.834 8.310 -0.155 -0.172 0.447 11 T N 1.094 115.671 114.554 0.039 0.000 2.681 11 T HA 0.384 nan 4.350 nan 0.000 0.296 11 T C -2.015 172.820 174.700 0.225 0.000 1.157 11 T CA -0.795 61.379 62.100 0.122 0.000 1.025 11 T CB 2.445 71.415 68.868 0.170 0.000 1.441 11 T HN -0.424 7.858 8.240 0.071 0.000 0.504 12 T N -4.052 110.614 114.554 0.187 0.000 2.838 12 T HA 0.363 nan 4.350 nan 0.000 0.292 12 T C 1.187 175.683 174.700 -0.340 0.000 1.113 12 T CA -1.963 60.119 62.100 -0.029 0.000 1.008 12 T CB 2.418 71.266 68.868 -0.034 0.000 1.259 12 T HN -0.050 8.316 8.240 0.210 0.000 0.520 13 I N -3.232 116.860 120.570 -0.797 0.000 2.454 13 I HA -0.248 nan 4.170 nan 0.000 0.254 13 I C 1.306 177.310 176.117 -0.188 0.000 1.156 13 I CA 2.681 63.506 61.300 -0.792 0.000 1.433 13 I CB -0.176 37.446 38.000 -0.630 0.000 1.082 13 I HN 0.297 8.101 8.210 -0.677 0.000 0.432 14 S N 1.712 117.346 115.700 -0.110 0.000 2.387 14 S HA -0.243 nan 4.470 nan 0.000 0.226 14 S C 1.693 176.341 174.600 0.079 0.000 1.026 14 S CA 4.025 62.221 58.200 -0.007 0.000 0.972 14 S CB -0.732 62.462 63.200 -0.011 0.000 0.814 14 S HN -0.098 8.093 8.310 -0.155 0.026 0.477 15 K N 2.269 122.751 120.400 0.137 0.000 2.103 15 K HA -0.250 nan 4.320 nan 0.000 0.204 15 K C 2.190 179.034 176.600 0.407 0.000 1.052 15 K CA 2.999 59.437 56.287 0.251 0.000 0.945 15 K CB 0.070 32.725 32.500 0.259 0.000 0.722 15 K HN -0.656 7.562 8.250 0.093 0.088 0.443 16 Y N 0.542 121.023 120.300 0.302 0.000 2.145 16 Y HA -0.489 nan 4.550 nan 0.000 0.286 16 Y C 0.999 176.980 175.900 0.136 0.000 1.145 16 Y CA 3.272 61.520 58.100 0.248 0.000 1.148 16 Y CB -0.091 38.578 38.460 0.349 0.000 0.981 16 Y HN -0.149 8.395 8.280 0.440 0.000 0.507 17 A N -2.437 120.444 122.820 0.101 0.000 1.940 17 A HA -0.397 nan 4.320 nan 0.000 0.219 17 A C 2.289 179.838 177.584 -0.059 0.000 1.176 17 A CA 3.318 55.334 52.037 -0.036 0.000 0.631 17 A CB -0.961 18.051 19.000 0.020 0.000 0.814 17 A HN -0.144 8.132 8.150 0.210 0.000 0.446 18 T N 2.287 116.859 114.554 0.031 0.000 2.821 18 T HA -0.215 nan 4.350 nan 0.000 0.267 18 T C 1.714 176.442 174.700 0.048 0.000 1.046 18 T CA 4.434 66.561 62.100 0.045 0.000 1.139 18 T CB -0.490 68.436 68.868 0.096 0.000 0.871 18 T HN -0.497 7.692 8.240 0.087 0.103 0.454 19 F N 3.144 123.040 119.950 -0.090 0.000 2.075 19 F HA -0.335 nan 4.527 nan 0.000 0.297 19 F C 0.689 176.360 175.800 -0.215 0.000 1.113 19 F CA 2.136 60.050 58.000 -0.143 0.000 1.218 19 F CB -0.170 38.634 39.000 -0.327 0.000 0.984 19 F HN -0.304 8.013 8.300 0.195 0.100 0.472 20 L N -2.534 118.231 121.223 -0.764 0.000 2.131 20 L HA -0.529 nan 4.340 nan 0.000 0.210 20 L C 2.103 178.718 176.870 -0.426 0.000 1.092 20 L CA 2.932 57.299 54.840 -0.788 0.000 0.759 20 L CB -0.984 40.695 42.059 -0.633 0.000 0.903 20 L HN 0.021 7.925 8.230 -0.544 0.000 0.435 21 N N -0.994 117.548 118.700 -0.263 0.000 2.270 21 N HA -0.264 nan 4.740 nan 0.000 0.181 21 N C 1.946 177.384 175.510 -0.121 0.000 1.016 21 N CA 3.471 56.432 53.050 -0.147 0.000 0.870 21 N CB -0.002 38.436 38.487 -0.082 0.000 0.979 21 N HN -0.418 7.706 8.380 -0.240 0.111 0.431 22 D N 0.554 120.882 120.400 -0.120 0.000 2.123 22 D HA -0.193 nan 4.640 nan 0.000 0.200 22 D C 2.264 178.507 176.300 -0.095 0.000 0.976 22 D CA 3.248 57.213 54.000 -0.059 0.000 0.831 22 D CB -0.005 40.807 40.800 0.021 0.000 0.974 22 D HN -0.289 7.901 8.370 -0.141 0.096 0.469 23 L N -0.099 120.994 121.223 -0.217 0.000 2.046 23 L HA -0.303 nan 4.340 nan 0.000 0.208 23 L C 1.520 178.304 176.870 -0.145 0.000 1.077 23 L CA 2.950 57.663 54.840 -0.210 0.000 0.747 23 L CB -0.153 41.650 42.059 -0.426 0.000 0.896 23 L HN -0.118 7.904 8.230 -0.347 0.000 0.432 24 R N -1.839 118.561 120.500 -0.166 0.000 2.081 24 R HA -0.462 nan 4.340 nan 0.000 0.235 24 R C 2.529 178.796 176.300 -0.055 0.000 1.131 24 R CA 4.316 60.354 56.100 -0.104 0.000 0.960 24 R CB -0.495 29.741 30.300 -0.107 0.000 0.856 24 R HN -0.013 8.122 8.270 -0.224 0.000 0.436 25 N N -1.576 117.093 118.700 -0.051 0.000 2.396 25 N HA -0.206 nan 4.740 nan 0.000 0.180 25 N C 1.329 176.832 175.510 -0.012 0.000 1.028 25 N CA 2.473 55.509 53.050 -0.023 0.000 0.893 25 N CB -0.135 38.341 38.487 -0.019 0.000 0.967 25 N HN -0.383 7.955 8.380 -0.070 0.000 0.440 26 E N -0.390 119.801 120.200 -0.016 0.000 2.140 26 E HA -0.044 nan 4.350 nan 0.000 0.191 26 E C 0.319 176.922 176.600 0.004 0.000 0.973 26 E CA 1.314 57.715 56.400 0.001 0.000 0.829 26 E CB -0.123 29.583 29.700 0.010 0.000 0.781 26 E HN -0.436 7.755 8.360 -0.033 0.149 0.466 27 A N -1.926 120.893 122.820 -0.002 0.000 1.874 27 A HA -0.080 nan 4.320 nan 0.000 0.214 27 A C 0.463 178.057 177.584 0.016 0.000 1.189 27 A CA 1.325 53.369 52.037 0.011 0.000 0.615 27 A CB 0.378 19.383 19.000 0.008 0.000 0.830 27 A HN -0.022 8.117 8.150 -0.019 0.000 0.443 28 K N -0.739 119.670 120.400 0.015 0.000 2.455 28 K HA -0.259 nan 4.320 nan 0.000 0.269 28 K C -0.520 176.092 176.600 0.020 0.000 0.972 28 K CA 0.355 56.659 56.287 0.027 0.000 0.938 28 K CB 0.008 32.521 32.500 0.022 0.000 0.931 28 K HN -0.504 7.748 8.250 0.003 0.000 0.507 29 D N 2.521 122.940 120.400 0.031 0.000 2.308 29 D HA 0.159 nan 4.640 nan 0.000 0.251 29 D C -0.632 175.679 176.300 0.018 0.000 1.127 29 D CA -2.251 51.761 54.000 0.020 0.000 0.876 29 D CB 1.100 41.923 40.800 0.039 0.000 1.176 29 D HN -0.187 8.213 8.370 0.049 0.000 0.446 30 P HA -0.174 nan 4.420 nan 0.000 0.216 30 P C 0.997 178.303 177.300 0.011 0.000 1.157 30 P CA 2.027 65.131 63.100 0.007 0.000 0.880 30 P CB 0.507 32.208 31.700 0.001 0.000 0.791 31 S N -4.130 111.578 115.700 0.013 0.000 2.497 31 S HA -0.001 nan 4.470 nan 0.000 0.221 31 S C -0.013 174.600 174.600 0.022 0.000 1.037 31 S CA 0.703 58.912 58.200 0.014 0.000 0.920 31 S CB 1.005 64.211 63.200 0.010 0.000 0.800 31 S HN -0.505 8.014 8.310 0.013 -0.201 0.505 32 L N 1.529 122.775 121.223 0.038 0.000 2.455 32 L HA -0.120 nan 4.340 nan 0.000 0.272 32 L C -1.564 175.332 176.870 0.043 0.000 1.174 32 L CA 1.172 56.043 54.840 0.053 0.000 0.869 32 L CB 0.140 42.257 42.059 0.096 0.000 1.130 32 L HN -0.610 7.937 8.230 0.040 -0.293 0.474 33 K N 1.162 121.580 120.400 0.031 0.000 2.622 33 K HA 0.443 nan 4.320 nan 0.000 0.273 33 K C -1.757 174.841 176.600 -0.004 0.000 0.957 33 K CA -0.594 55.708 56.287 0.025 0.000 0.861 33 K CB 3.556 36.067 32.500 0.018 0.000 1.405 33 K HN 0.003 8.268 8.250 0.025 0.000 0.406 34 c N 1.386 119.993 118.600 0.012 0.000 2.397 34 c HA 0.340 nan 4.570 nan 0.000 0.325 34 c C -0.210 173.903 174.090 0.038 0.000 1.201 34 c CA -0.179 56.117 56.329 -0.054 0.000 1.377 34 c CB 0.731 43.260 42.510 0.032 0.000 2.038 34 c HN 0.318 8.578 8.230 0.050 0.000 0.457 35 Y N 2.201 122.497 120.300 -0.006 0.000 3.589 35 Y HA -0.531 nan 4.550 nan 0.000 0.218 35 Y C 0.304 176.211 175.900 0.012 0.000 1.234 35 Y CA 1.141 59.240 58.100 -0.000 0.000 1.576 35 Y CB -3.111 35.349 38.460 -0.000 0.000 1.487 35 Y HN 1.169 8.975 8.280 -0.465 0.195 0.616 36 G N -3.755 105.093 108.800 0.079 0.000 2.205 36 G HA2 -0.505 nan 3.960 nan 0.000 0.261 36 G HA3 -0.505 nan 3.960 nan 0.000 0.261 36 G C -0.517 174.426 174.900 0.071 0.000 0.980 36 G CA 0.220 45.361 45.100 0.068 0.000 0.632 36 G HN 0.210 8.394 8.290 0.013 0.114 0.533 37 I N 2.622 123.246 120.570 0.090 0.000 2.304 37 I HA 0.234 nan 4.170 nan 0.000 0.291 37 I C -1.765 174.393 176.117 0.067 0.000 1.018 37 I CA -2.999 58.350 61.300 0.083 0.000 1.260 37 I CB 0.657 38.720 38.000 0.105 0.000 1.390 37 I HN -0.620 7.473 8.210 0.114 0.185 0.475 38 P HA 0.008 nan 4.420 nan 0.000 0.269 38 P C -1.858 175.482 177.300 0.067 0.000 1.209 38 P CA -0.350 62.780 63.100 0.050 0.000 0.776 38 P CB 0.474 32.196 31.700 0.038 0.000 0.876 39 M N 1.013 120.655 119.600 0.071 0.000 2.578 39 M HA 0.630 nan 4.480 nan 0.000 0.321 39 M C -1.381 174.987 176.300 0.113 0.000 1.182 39 M CA -1.510 53.843 55.300 0.088 0.000 0.965 39 M CB 3.625 36.268 32.600 0.072 0.000 1.694 39 M HN -0.043 8.191 8.290 0.063 0.093 0.461 40 L N 3.873 125.184 121.223 0.148 0.000 2.476 40 L HA 0.169 nan 4.340 nan 0.000 0.255 40 L C -1.606 175.349 176.870 0.140 0.000 1.218 40 L CA -0.990 53.937 54.840 0.145 0.000 0.819 40 L CB -1.527 40.647 42.059 0.191 0.000 1.119 40 L HN 0.059 8.381 8.230 0.153 0.000 0.485 41 P HA 0.105 nan 4.420 nan 0.000 0.284 41 P C -1.926 175.105 177.300 -0.450 0.000 1.292 41 P CA -1.235 61.798 63.100 -0.113 0.000 0.800 41 P CB 1.128 32.762 31.700 -0.111 0.000 1.188 42 N N -1.898 116.378 118.700 -0.707 0.000 2.444 42 N HA -0.102 nan 4.740 nan 0.000 0.255 42 N C 1.975 177.188 175.510 -0.495 0.000 1.255 42 N CA -0.130 52.310 53.050 -1.017 0.000 0.933 42 N CB 1.276 39.353 38.487 -0.682 0.000 1.143 42 N HN 0.084 8.195 8.380 -0.448 0.000 0.453 43 T N 2.994 117.310 114.554 -0.397 0.000 2.977 43 T HA -0.195 nan 4.350 nan 0.000 0.271 43 T C 1.431 176.008 174.700 -0.204 0.000 1.105 43 T CA 3.067 65.024 62.100 -0.238 0.000 1.116 43 T CB -0.221 68.550 68.868 -0.162 0.000 0.878 43 T HN 0.399 8.367 8.240 -0.453 0.000 0.509 44 N N -2.173 116.403 118.700 -0.205 0.000 2.207 44 N HA -0.093 nan 4.740 nan 0.000 0.182 44 N C 0.447 175.868 175.510 -0.147 0.000 1.020 44 N CA 2.093 55.052 53.050 -0.151 0.000 0.858 44 N CB 0.217 38.627 38.487 -0.128 0.000 0.991 44 N HN 0.014 8.361 8.380 -0.253 -0.119 0.427 45 T N 3.926 118.380 114.554 -0.167 0.000 2.933 45 T HA -0.140 nan 4.350 nan 0.000 0.306 45 T C -0.480 174.138 174.700 -0.138 0.000 1.045 45 T CA 2.040 64.058 62.100 -0.137 0.000 1.143 45 T CB 0.193 68.980 68.868 -0.136 0.000 1.003 45 T HN -0.574 7.543 8.240 -0.206 0.000 0.540 46 N N 3.380 122.018 118.700 -0.103 0.000 2.361 46 N HA 0.356 nan 4.740 nan 0.000 0.302 46 N C -1.116 174.355 175.510 -0.066 0.000 1.074 46 N CA -2.090 50.903 53.050 -0.096 0.000 0.850 46 N CB 1.215 39.658 38.487 -0.072 0.000 1.228 46 N HN 0.079 8.409 8.380 -0.084 0.000 0.491 47 P HA 0.232 nan 4.420 nan 0.000 0.274 47 P C -0.536 176.667 177.300 -0.162 0.000 1.237 47 P CA -0.696 62.357 63.100 -0.078 0.000 0.793 47 P CB 1.225 32.916 31.700 -0.015 0.000 0.977 48 K N -1.456 118.747 120.400 -0.328 0.000 2.356 48 K HA -0.031 nan 4.320 nan 0.000 0.195 48 K C -0.305 175.929 176.600 -0.610 0.000 1.037 48 K CA 1.050 56.992 56.287 -0.575 0.000 1.014 48 K CB 0.769 32.714 32.500 -0.925 0.000 0.815 48 K HN 0.404 8.464 8.250 -0.316 0.000 0.507 49 Y N -4.334 115.973 120.300 0.013 0.000 2.662 49 Y HA 0.636 nan 4.550 nan 0.000 0.335 49 Y C -1.845 174.077 175.900 0.036 0.000 1.066 49 Y CA -1.724 56.395 58.100 0.030 0.000 1.116 49 Y CB 2.643 41.124 38.460 0.035 0.000 1.308 49 Y HN -0.815 7.334 8.280 -0.149 0.041 0.502 50 V N -0.849 119.207 119.914 0.238 0.000 2.777 50 V HA 0.493 nan 4.120 nan 0.000 0.306 50 V C -2.374 173.811 176.094 0.152 0.000 1.112 50 V CA -1.010 61.382 62.300 0.152 0.000 0.917 50 V CB 3.611 35.498 31.823 0.107 0.000 1.018 50 V HN 0.398 8.759 8.190 0.284 0.000 0.426 51 L N 8.799 130.103 121.223 0.135 0.000 2.343 51 L HA 0.805 nan 4.340 nan 0.000 0.275 51 L C -1.287 175.676 176.870 0.155 0.000 1.056 51 L CA -1.655 53.266 54.840 0.134 0.000 0.804 51 L CB 2.181 44.308 42.059 0.113 0.000 1.203 51 L HN 0.363 8.668 8.230 0.125 0.000 0.440 52 V N 3.523 123.541 119.914 0.174 0.000 2.357 52 V HA 0.233 nan 4.120 nan 0.000 0.281 52 V C -1.758 174.439 176.094 0.172 0.000 1.015 52 V CA -1.244 61.185 62.300 0.216 0.000 0.827 52 V CB 1.021 33.012 31.823 0.281 0.000 1.018 52 V HN 0.692 8.981 8.190 0.165 0.000 0.432 53 E N 8.220 128.505 120.200 0.141 0.000 2.152 53 E HA 0.469 nan 4.350 nan 0.000 0.285 53 E C -1.533 175.108 176.600 0.068 0.000 1.043 53 E CA -1.267 55.194 56.400 0.101 0.000 0.839 53 E CB 1.520 31.269 29.700 0.082 0.000 1.069 53 E HN 0.358 8.808 8.360 0.149 0.000 0.399 54 L N 7.098 128.360 121.223 0.065 0.000 2.262 54 L HA 0.315 nan 4.340 nan 0.000 0.288 54 L C -1.242 175.622 176.870 -0.011 0.000 1.035 54 L CA -1.137 53.722 54.840 0.032 0.000 0.820 54 L CB 0.247 42.356 42.059 0.083 0.000 1.204 54 L HN 0.819 9.100 8.230 0.086 0.000 0.424 55 Q N 4.283 124.045 119.800 -0.064 0.000 2.390 55 Q HA 0.346 nan 4.340 nan 0.000 0.249 55 Q C -0.132 175.809 176.000 -0.097 0.000 0.996 55 Q CA -0.970 54.790 55.803 -0.073 0.000 0.899 55 Q CB 0.622 29.312 28.738 -0.080 0.000 1.216 55 Q HN 0.432 8.641 8.270 -0.102 0.000 0.465 56 G N 2.773 111.529 108.800 -0.073 0.000 2.537 56 G HA2 0.349 nan 3.960 nan 0.000 0.297 56 G HA3 0.349 nan 3.960 nan 0.000 0.297 56 G C -1.595 173.264 174.900 -0.068 0.000 1.310 56 G CA -1.416 43.639 45.100 -0.076 0.000 1.027 56 G HN 0.345 8.599 8.290 -0.059 0.000 0.505 57 S N -0.883 114.779 115.700 -0.063 0.000 2.603 57 S HA -0.083 nan 4.470 nan 0.000 0.268 57 S C 0.231 174.804 174.600 -0.045 0.000 1.317 57 S CA 0.721 58.890 58.200 -0.052 0.000 1.012 57 S CB 0.422 63.594 63.200 -0.047 0.000 0.926 57 S HN -0.287 8.379 8.310 -0.064 -0.395 0.539 58 N N -0.484 118.194 118.700 -0.036 0.000 2.776 58 N HA -0.337 nan 4.740 nan 0.000 0.250 58 N C -0.875 174.619 175.510 -0.027 0.000 1.112 58 N CA 1.147 54.180 53.050 -0.030 0.000 0.733 58 N CB -1.558 36.911 38.487 -0.031 0.000 1.097 58 N HN 0.525 8.885 8.380 -0.034 0.000 0.558 59 K N -4.985 115.398 120.400 -0.028 0.000 3.160 59 K HA -0.396 nan 4.320 nan 0.000 0.280 59 K C -1.233 175.354 176.600 -0.021 0.000 1.154 59 K CA 1.349 57.623 56.287 -0.022 0.000 0.822 59 K CB -0.798 31.693 32.500 -0.014 0.000 1.239 59 K HN 0.253 8.450 8.250 -0.032 0.033 0.489 60 K N -0.228 120.152 120.400 -0.034 0.000 2.248 60 K HA 0.258 nan 4.320 nan 0.000 0.281 60 K C -0.887 175.686 176.600 -0.045 0.000 1.054 60 K CA -1.382 54.880 56.287 -0.041 0.000 0.903 60 K CB 0.432 32.892 32.500 -0.066 0.000 1.077 60 K HN -0.718 7.471 8.250 -0.041 0.037 0.474 61 T N 5.292 119.831 114.554 -0.026 0.000 2.912 61 T HA 0.699 nan 4.350 nan 0.000 0.288 61 T C -1.656 173.039 174.700 -0.009 0.000 1.030 61 T CA -0.566 61.526 62.100 -0.013 0.000 1.020 61 T CB 2.401 71.277 68.868 0.014 0.000 1.056 61 T HN -0.174 8.059 8.240 -0.011 0.000 0.480 62 I N 2.175 122.750 120.570 0.008 0.000 2.610 62 I HA 0.338 nan 4.170 nan 0.000 0.289 62 I C -1.823 174.364 176.117 0.117 0.000 1.163 62 I CA -0.597 60.728 61.300 0.042 0.000 1.044 62 I CB 4.641 42.586 38.000 -0.092 0.000 1.251 62 I HN 0.094 8.314 8.210 0.015 0.000 0.424 63 T N 8.767 123.425 114.554 0.173 0.000 2.794 63 T HA 0.674 nan 4.350 nan 0.000 0.280 63 T C -1.167 173.672 174.700 0.232 0.000 0.987 63 T CA -0.747 61.458 62.100 0.175 0.000 0.993 63 T CB 0.723 69.677 68.868 0.144 0.000 0.939 63 T HN 0.593 8.955 8.240 0.203 0.000 0.449 64 L N 5.617 126.967 121.223 0.212 0.000 2.295 64 L HA 0.726 nan 4.340 nan 0.000 0.285 64 L C -1.514 175.463 176.870 0.178 0.000 1.035 64 L CA -1.217 53.757 54.840 0.223 0.000 0.806 64 L CB 1.726 43.901 42.059 0.195 0.000 1.214 64 L HN 0.903 9.138 8.230 0.189 0.108 0.426 65 M N 4.841 124.538 119.600 0.161 0.000 2.113 65 M HA 0.504 nan 4.480 nan 0.000 0.352 65 M C -2.157 174.228 176.300 0.141 0.000 1.170 65 M CA -0.522 54.842 55.300 0.107 0.000 1.053 65 M CB 1.491 34.099 32.600 0.015 0.000 1.601 65 M HN 0.685 9.087 8.290 0.186 0.000 0.459 66 L N 5.656 126.978 121.223 0.164 0.000 2.346 66 L HA 0.709 nan 4.340 nan 0.000 0.276 66 L C -1.958 175.073 176.870 0.268 0.000 1.006 66 L CA -1.483 53.474 54.840 0.196 0.000 0.817 66 L CB 1.869 44.023 42.059 0.157 0.000 1.272 66 L HN 0.878 9.205 8.230 0.160 0.000 0.421 67 R N 2.293 122.964 120.500 0.284 0.000 2.298 67 R HA 0.181 nan 4.340 nan 0.000 0.310 67 R C 0.718 177.117 176.300 0.165 0.000 1.068 67 R CA 0.186 56.465 56.100 0.299 0.000 0.957 67 R CB 0.856 31.300 30.300 0.240 0.000 1.003 67 R HN 0.392 8.820 8.270 0.262 0.000 0.454 68 R N 8.318 128.870 120.500 0.086 0.000 2.115 68 R HA -0.345 nan 4.340 nan 0.000 0.230 68 R C 1.444 177.774 176.300 0.050 0.000 1.111 68 R CA 2.996 59.125 56.100 0.049 0.000 0.976 68 R CB -0.303 29.991 30.300 -0.009 0.000 0.870 68 R HN 0.706 9.006 8.270 0.049 0.000 0.445 69 N N -1.831 116.873 118.700 0.006 0.000 2.094 69 N HA -0.296 nan 4.740 nan 0.000 0.191 69 N C -0.287 175.288 175.510 0.109 0.000 1.023 69 N CA 3.181 56.231 53.050 0.001 0.000 0.857 69 N CB 0.414 38.861 38.487 -0.068 0.000 1.013 69 N HN 0.349 8.693 8.380 -0.027 0.020 0.426 70 N N -5.026 113.759 118.700 0.142 0.000 2.116 70 N HA 0.051 nan 4.740 nan 0.000 0.230 70 N C -0.300 175.472 175.510 0.437 0.000 1.326 70 N CA -1.212 52.032 53.050 0.324 0.000 0.867 70 N CB 0.708 39.204 38.487 0.014 0.000 1.174 70 N HN -0.794 7.646 8.380 0.100 0.000 0.506 71 L N -3.706 117.679 121.223 0.270 0.000 4.429 71 L HA -0.590 nan 4.340 nan 0.000 0.422 71 L C -1.363 175.669 176.870 0.270 0.000 1.149 71 L CA 1.483 56.437 54.840 0.191 0.000 0.972 71 L CB -2.228 39.844 42.059 0.021 0.000 2.059 71 L HN -0.004 8.350 8.230 0.207 0.000 0.870 72 Y N -2.599 117.742 120.300 0.067 0.000 2.397 72 Y HA -0.190 nan 4.550 nan 0.000 0.335 72 Y C 0.331 176.284 175.900 0.088 0.000 1.213 72 Y CA -0.119 58.009 58.100 0.046 0.000 1.391 72 Y CB 1.116 39.600 38.460 0.041 0.000 1.293 72 Y HN -0.741 8.061 8.280 0.493 -0.226 0.557 73 V N 3.994 124.033 119.914 0.209 0.000 2.455 73 V HA -0.026 nan 4.120 nan 0.000 0.273 73 V C -0.453 175.870 176.094 0.381 0.000 1.045 73 V CA 0.278 62.735 62.300 0.263 0.000 0.976 73 V CB -0.580 31.403 31.823 0.267 0.000 0.993 73 V HN 0.441 8.684 8.190 0.087 0.000 0.475 74 M N 6.242 126.033 119.600 0.318 0.000 2.476 74 M HA 0.134 nan 4.480 nan 0.000 0.262 74 M C -0.345 176.146 176.300 0.319 0.000 1.111 74 M CA 1.831 57.322 55.300 0.318 0.000 1.127 74 M CB 1.398 34.083 32.600 0.141 0.000 1.376 74 M HN 0.789 9.225 8.290 0.242 0.000 0.465 75 G N -6.075 102.855 108.800 0.215 0.000 2.315 75 G HA2 0.247 nan 3.960 nan 0.000 0.294 75 G HA3 0.247 nan 3.960 nan 0.000 0.294 75 G C -3.177 171.822 174.900 0.164 0.000 1.300 75 G CA 0.461 45.586 45.100 0.042 0.000 0.843 75 G HN -0.859 7.575 8.290 0.240 0.000 0.527 76 Y N -5.016 115.310 120.300 0.043 0.000 2.625 76 Y HA 0.940 nan 4.550 nan 0.000 0.338 76 Y C -2.822 173.184 175.900 0.175 0.000 1.123 76 Y CA -2.570 55.585 58.100 0.091 0.000 1.046 76 Y CB 3.266 41.781 38.460 0.091 0.000 1.299 76 Y HN 0.123 8.223 8.280 -0.300 0.000 0.464 77 S N -1.095 114.779 115.700 0.290 0.000 2.634 77 S HA 0.824 nan 4.470 nan 0.000 0.296 77 S C -1.656 173.113 174.600 0.282 0.000 1.104 77 S CA -1.947 56.404 58.200 0.252 0.000 0.920 77 S CB 2.862 66.169 63.200 0.179 0.000 1.111 77 S HN 0.751 9.155 8.310 0.331 0.105 0.493 78 D N -2.652 117.890 120.400 0.237 0.000 2.736 78 D HA 0.464 nan 4.640 nan 0.000 0.223 78 D C -3.109 173.298 176.300 0.178 0.000 1.231 78 D CA -1.996 52.117 54.000 0.187 0.000 0.818 78 D CB 1.832 42.741 40.800 0.183 0.000 1.587 78 D HN 0.203 8.705 8.370 0.219 0.000 0.463 79 P HA 0.314 nan 4.420 nan 0.000 0.276 79 P C -2.130 175.316 177.300 0.244 0.000 1.243 79 P CA 0.329 63.521 63.100 0.154 0.000 0.768 79 P CB 0.271 32.028 31.700 0.096 0.000 0.856 80 F N 5.567 125.539 119.950 0.037 0.000 2.546 80 F HA 0.243 nan 4.527 nan 0.000 0.320 80 F C -1.314 174.495 175.800 0.015 0.000 1.076 80 F CA -2.204 55.814 58.000 0.030 0.000 0.928 80 F CB 3.484 42.496 39.000 0.019 0.000 1.189 80 F HN 0.580 8.942 8.300 0.270 0.100 0.465 81 E N 1.696 121.494 120.200 -0.670 0.000 3.492 81 E HA -0.539 nan 4.350 nan 0.000 0.303 81 E C 0.268 176.743 176.600 -0.210 0.000 1.507 81 E CA 1.793 57.871 56.400 -0.536 0.000 2.055 81 E CB -1.626 27.715 29.700 -0.599 0.000 1.950 81 E HN 0.415 8.212 8.360 -0.938 0.000 0.470 82 T N -1.907 112.554 114.554 -0.155 0.000 2.590 82 T HA -0.183 nan 4.350 nan 0.000 0.257 82 T C 0.716 175.393 174.700 -0.037 0.000 1.080 82 T CA 2.926 64.979 62.100 -0.078 0.000 1.180 82 T CB -0.123 68.707 68.868 -0.064 0.000 0.865 82 T HN 0.181 8.315 8.240 -0.178 0.000 0.403 83 N N -0.638 118.048 118.700 -0.023 0.000 2.377 83 N HA 0.078 nan 4.740 nan 0.000 0.259 83 N C -1.111 174.418 175.510 0.031 0.000 1.332 83 N CA -0.237 52.818 53.050 0.008 0.000 0.877 83 N CB 0.960 39.450 38.487 0.005 0.000 1.299 83 N HN -0.047 8.312 8.380 -0.035 0.000 0.501 84 K N 0.531 120.956 120.400 0.042 0.000 2.144 84 K HA 0.176 nan 4.320 nan 0.000 0.270 84 K C -1.661 175.026 176.600 0.145 0.000 1.005 84 K CA -0.437 55.906 56.287 0.094 0.000 0.932 84 K CB 1.839 34.409 32.500 0.116 0.000 1.021 84 K HN -0.484 7.772 8.250 0.010 0.000 0.462 85 c N 3.884 122.565 118.600 0.135 0.000 2.251 85 c HA 0.507 nan 4.570 nan 0.000 0.323 85 c C -1.227 172.936 174.090 0.122 0.000 1.241 85 c CA -2.396 54.016 56.329 0.139 0.000 1.601 85 c CB -0.294 42.290 42.510 0.124 0.000 2.251 85 c HN 0.522 8.824 8.230 0.120 0.000 0.488 86 R N 10.151 130.694 120.500 0.072 0.000 2.207 86 R HA 0.556 nan 4.340 nan 0.000 0.334 86 R C -1.789 174.403 176.300 -0.180 0.000 1.013 86 R CA -1.132 54.866 56.100 -0.170 0.000 0.858 86 R CB 1.980 32.085 30.300 -0.326 0.000 1.094 86 R HN 0.345 8.694 8.270 0.132 0.000 0.457 87 Y N 4.313 124.441 120.300 -0.287 0.000 2.360 87 Y HA 0.685 nan 4.550 nan 0.000 0.337 87 Y C -1.831 173.773 175.900 -0.494 0.000 1.039 87 Y CA -2.956 54.988 58.100 -0.260 0.000 1.109 87 Y CB 2.004 40.371 38.460 -0.155 0.000 1.201 87 Y HN 0.867 8.710 8.280 -0.728 0.000 0.458 88 H N 2.586 121.440 119.070 -0.360 0.000 2.646 88 H HA 0.342 nan 4.556 nan 0.000 0.328 88 H C -1.300 173.808 175.328 -0.367 0.000 0.998 88 H CA -1.689 54.051 56.048 -0.514 0.000 1.225 88 H CB 2.078 31.238 29.762 -1.003 0.000 1.457 88 H HN 0.669 8.899 8.280 -0.084 0.000 0.505 89 I N 2.104 122.600 120.570 -0.122 0.000 2.460 89 I HA 0.318 nan 4.170 nan 0.000 0.298 89 I C -0.806 175.257 176.117 -0.089 0.000 0.989 89 I CA -1.392 59.871 61.300 -0.060 0.000 1.173 89 I CB 2.239 40.260 38.000 0.034 0.000 1.338 89 I HN 0.394 8.524 8.210 -0.135 0.000 0.456 90 F N 4.688 124.632 119.950 -0.012 0.000 2.518 90 F HA -0.115 nan 4.527 nan 0.000 0.359 90 F C 1.098 176.884 175.800 -0.022 0.000 1.118 90 F CA 1.277 59.260 58.000 -0.028 0.000 1.287 90 F CB 0.299 39.314 39.000 0.025 0.000 1.132 90 F HN 0.049 8.440 8.300 0.151 0.000 0.587 91 N N 3.505 122.351 118.700 0.245 0.000 2.289 91 N HA -0.295 nan 4.740 nan 0.000 0.184 91 N C 0.069 175.654 175.510 0.125 0.000 1.016 91 N CA 2.767 55.898 53.050 0.136 0.000 0.872 91 N CB 0.437 38.999 38.487 0.126 0.000 0.973 91 N HN 0.022 8.589 8.380 0.312 0.000 0.433 92 D N -3.759 116.724 120.400 0.139 0.000 2.319 92 D HA -0.042 nan 4.640 nan 0.000 0.230 92 D C 0.010 176.363 176.300 0.089 0.000 1.094 92 D CA -0.842 53.209 54.000 0.085 0.000 0.856 92 D CB -0.534 40.287 40.800 0.036 0.000 0.915 92 D HN 0.104 8.553 8.370 0.191 0.036 0.517 93 I N 2.583 123.224 120.570 0.118 0.000 2.392 93 I HA 0.263 nan 4.170 nan 0.000 0.295 93 I C -1.253 174.907 176.117 0.071 0.000 0.985 93 I CA -0.832 60.529 61.300 0.102 0.000 1.221 93 I CB 0.623 38.696 38.000 0.122 0.000 1.366 93 I HN -0.397 7.718 8.210 0.144 0.181 0.467 94 S N 5.256 120.990 115.700 0.055 0.000 2.625 94 S HA 0.156 nan 4.470 nan 0.000 0.271 94 S C 0.027 174.648 174.600 0.035 0.000 1.161 94 S CA -0.702 57.523 58.200 0.041 0.000 0.820 94 S CB 3.078 66.300 63.200 0.037 0.000 1.137 94 S HN 0.206 8.551 8.310 0.058 0.000 0.470 95 G N 0.901 109.717 108.800 0.026 0.000 2.512 95 G HA2 -0.297 nan 3.960 nan 0.000 0.254 95 G HA3 -0.297 nan 3.960 nan 0.000 0.254 95 G C 0.949 175.861 174.900 0.021 0.000 1.199 95 G CA 0.704 45.817 45.100 0.022 0.000 0.941 95 G HN 0.261 8.566 8.290 0.025 0.000 0.569 96 T N 0.258 114.827 114.554 0.025 0.000 2.962 96 T HA -0.226 nan 4.350 nan 0.000 0.270 96 T C 1.660 176.382 174.700 0.037 0.000 1.088 96 T CA 2.449 64.565 62.100 0.026 0.000 1.127 96 T CB -0.474 68.412 68.868 0.030 0.000 0.883 96 T HN 0.335 8.590 8.240 0.025 0.000 0.493 97 E N 1.347 121.579 120.200 0.054 0.000 2.153 97 E HA -0.361 nan 4.350 nan 0.000 0.194 97 E C 2.139 178.738 176.600 -0.001 0.000 0.988 97 E CA 2.930 59.370 56.400 0.067 0.000 0.811 97 E CB -0.423 29.333 29.700 0.095 0.000 0.746 97 E HN -0.296 8.060 8.360 0.051 0.035 0.466 98 R N -2.334 118.166 120.500 0.000 0.000 2.115 98 R HA -0.259 nan 4.340 nan 0.000 0.230 98 R C 2.339 178.598 176.300 -0.069 0.000 1.111 98 R CA 3.061 59.149 56.100 -0.020 0.000 0.976 98 R CB -0.137 30.166 30.300 0.005 0.000 0.870 98 R HN -0.588 7.672 8.270 0.016 0.019 0.445 99 Q N -0.574 119.191 119.800 -0.058 0.000 2.245 99 Q HA -0.186 nan 4.340 nan 0.000 0.201 99 Q C 1.922 177.854 176.000 -0.114 0.000 0.955 99 Q CA 2.853 58.603 55.803 -0.088 0.000 0.870 99 Q CB -0.185 28.524 28.738 -0.048 0.000 0.945 99 Q HN -0.487 7.649 8.270 -0.027 0.117 0.461 100 D N 1.022 121.371 120.400 -0.085 0.000 2.149 100 D HA -0.191 nan 4.640 nan 0.000 0.201 100 D C 2.542 178.692 176.300 -0.249 0.000 0.972 100 D CA 3.428 57.364 54.000 -0.107 0.000 0.835 100 D CB -0.147 40.648 40.800 -0.008 0.000 0.966 100 D HN -0.422 7.789 8.370 -0.051 0.129 0.476 101 V N -0.217 119.538 119.914 -0.266 0.000 2.358 101 V HA -0.357 nan 4.120 nan 0.000 0.246 101 V C 1.722 177.646 176.094 -0.284 0.000 1.047 101 V CA 4.234 66.375 62.300 -0.266 0.000 1.035 101 V CB -0.505 31.221 31.823 -0.162 0.000 0.658 101 V HN -0.036 8.033 8.190 -0.200 0.000 0.452 102 E N -1.338 118.629 120.200 -0.389 0.000 2.051 102 E HA -0.366 nan 4.350 nan 0.000 0.192 102 E C 2.146 178.458 176.600 -0.480 0.000 0.991 102 E CA 3.461 59.417 56.400 -0.740 0.000 0.799 102 E CB 0.083 29.297 29.700 -0.811 0.000 0.748 102 E HN -0.452 7.724 8.360 -0.307 0.000 0.449 103 T N -5.671 108.715 114.554 -0.280 0.000 3.043 103 T HA 0.074 nan 4.350 nan 0.000 0.263 103 T C 1.773 176.407 174.700 -0.110 0.000 1.094 103 T CA 2.490 64.491 62.100 -0.165 0.000 1.127 103 T CB -0.301 68.504 68.868 -0.104 0.000 0.905 103 T HN -0.161 7.928 8.240 -0.252 0.000 0.490 104 T N 2.327 116.808 114.554 -0.122 0.000 2.937 104 T HA -0.025 nan 4.350 nan 0.000 0.260 104 T C 1.066 175.735 174.700 -0.051 0.000 1.051 104 T CA 2.441 64.498 62.100 -0.070 0.000 1.141 104 T CB -0.082 68.725 68.868 -0.101 0.000 0.879 104 T HN -0.140 7.997 8.240 -0.171 0.000 0.459 105 L N -1.220 119.956 121.223 -0.078 0.000 2.095 105 L HA -0.079 nan 4.340 nan 0.000 0.204 105 L C 0.041 176.917 176.870 0.010 0.000 1.080 105 L CA 2.542 57.373 54.840 -0.014 0.000 0.759 105 L CB 1.106 43.169 42.059 0.006 0.000 0.914 105 L HN -0.380 7.768 8.230 -0.137 0.000 0.439 106 c N -1.537 117.045 118.600 -0.031 0.000 2.787 106 c HA 0.399 nan 4.570 nan 0.000 0.265 106 c C -1.444 172.632 174.090 -0.023 0.000 1.190 106 c CA -2.680 53.655 56.329 0.010 0.000 1.616 106 c CB -1.694 40.864 42.510 0.081 0.000 1.732 106 c HN -0.456 7.707 8.230 -0.112 0.000 0.433 107 P HA -0.190 nan 4.420 nan 0.000 0.223 107 P C -1.167 176.132 177.300 -0.002 0.000 1.144 107 P CA 1.197 64.291 63.100 -0.010 0.000 0.783 107 P CB 0.106 31.808 31.700 0.004 0.000 0.771 108 N N -1.592 117.115 118.700 0.012 0.000 2.469 108 N HA 0.024 nan 4.740 nan 0.000 0.239 108 N C 0.002 175.523 175.510 0.019 0.000 1.053 108 N CA -0.987 52.073 53.050 0.017 0.000 0.937 108 N CB 0.568 39.070 38.487 0.026 0.000 1.163 108 N HN -0.620 7.720 8.380 0.020 0.052 0.509 109 A N 6.876 129.701 122.820 0.010 0.000 1.940 109 A HA -0.253 nan 4.320 nan 0.000 0.219 109 A C 1.333 178.932 177.584 0.025 0.000 1.176 109 A CA 2.795 54.838 52.037 0.011 0.000 0.631 109 A CB -0.166 18.835 19.000 0.002 0.000 0.814 109 A HN 0.528 8.681 8.150 0.005 0.000 0.446 110 N N -3.012 115.701 118.700 0.022 0.000 2.396 110 N HA -0.169 nan 4.740 nan 0.000 0.180 110 N C 0.418 175.947 175.510 0.031 0.000 1.028 110 N CA 1.947 55.011 53.050 0.023 0.000 0.893 110 N CB 0.087 38.584 38.487 0.016 0.000 0.967 110 N HN 0.325 8.698 8.380 0.018 0.018 0.440 111 S N -1.613 114.111 115.700 0.040 0.000 2.668 111 S HA 0.241 nan 4.470 nan 0.000 0.244 111 S C -2.015 172.630 174.600 0.076 0.000 1.140 111 S CA -0.732 57.497 58.200 0.049 0.000 1.134 111 S CB 0.475 63.699 63.200 0.040 0.000 0.954 111 S HN -0.544 7.854 8.310 0.039 -0.064 0.490 112 R N -0.543 120.014 120.500 0.095 0.000 2.534 112 R HA 0.777 nan 4.340 nan 0.000 0.301 112 R C -1.179 175.196 176.300 0.125 0.000 0.961 112 R CA -1.153 55.038 56.100 0.153 0.000 0.871 112 R CB 2.438 32.873 30.300 0.225 0.000 1.170 112 R HN -0.715 7.605 8.270 0.082 0.000 0.446 113 V N 3.964 123.892 119.914 0.023 0.000 2.667 113 V HA 0.462 nan 4.120 nan 0.000 0.308 113 V C -1.395 174.339 176.094 -0.600 0.000 1.048 113 V CA -1.945 60.262 62.300 -0.155 0.000 0.928 113 V CB 3.029 34.821 31.823 -0.051 0.000 1.004 113 V HN 0.705 8.811 8.190 0.046 0.111 0.444 114 S N 1.742 117.008 115.700 -0.723 0.000 2.532 114 S HA 0.778 nan 4.470 nan 0.000 0.301 114 S C -1.067 173.089 174.600 -0.740 0.000 1.083 114 S CA -1.346 56.173 58.200 -1.136 0.000 1.025 114 S CB 2.325 64.924 63.200 -1.001 0.000 1.056 114 S HN -0.017 8.030 8.310 -0.439 0.000 0.494 115 K N 4.097 124.006 120.400 -0.818 0.000 2.764 115 K HA 0.125 nan 4.320 nan 0.000 0.239 115 K C -1.506 174.812 176.600 -0.470 0.000 1.048 115 K CA -0.174 55.744 56.287 -0.614 0.000 1.057 115 K CB 1.772 33.848 32.500 -0.707 0.000 1.251 115 K HN 0.545 8.202 8.250 -0.987 0.000 0.524 116 N N 2.960 121.475 118.700 -0.308 0.000 2.416 116 N HA -0.088 nan 4.740 nan 0.000 0.246 116 N C 0.150 175.539 175.510 -0.202 0.000 1.260 116 N CA 0.874 53.796 53.050 -0.213 0.000 0.897 116 N CB 0.564 38.965 38.487 -0.143 0.000 1.110 116 N HN 0.028 8.236 8.380 -0.287 0.000 0.439 117 I N 1.268 121.683 120.570 -0.258 0.000 2.312 117 I HA -0.031 nan 4.170 nan 0.000 0.291 117 I C -0.216 175.666 176.117 -0.392 0.000 1.031 117 I CA -0.132 60.899 61.300 -0.448 0.000 1.293 117 I CB 0.089 37.682 38.000 -0.679 0.000 1.403 117 I HN 0.272 8.340 8.210 -0.237 0.000 0.484 118 N N 7.788 126.293 118.700 -0.324 0.000 2.482 118 N HA -0.024 nan 4.740 nan 0.000 0.220 118 N C -1.801 173.792 175.510 0.139 0.000 1.255 118 N CA 0.756 53.774 53.050 -0.053 0.000 0.850 118 N CB -0.286 38.239 38.487 0.064 0.000 1.127 118 N HN 0.497 8.689 8.380 -0.314 0.000 0.475 119 F N -7.082 112.970 119.950 0.171 0.000 2.741 119 F HA 0.191 nan 4.527 nan 0.000 0.313 119 F C -2.713 173.244 175.800 0.262 0.000 1.153 119 F CA -2.604 55.503 58.000 0.179 0.000 0.931 119 F CB 1.884 40.980 39.000 0.160 0.000 1.335 119 F HN -0.977 6.967 8.300 -0.407 0.112 0.460 120 D N -1.857 118.792 120.400 0.414 0.000 2.451 120 D HA 0.135 nan 4.640 nan 0.000 0.259 120 D C -0.930 175.367 176.300 -0.004 0.000 1.201 120 D CA -0.699 53.404 54.000 0.172 0.000 1.028 120 D CB 1.575 42.415 40.800 0.068 0.000 1.095 120 D HN 0.004 8.610 8.370 0.392 0.000 0.539 121 S N -3.675 111.706 115.700 -0.531 0.000 2.605 121 S HA -0.014 nan 4.470 nan 0.000 0.217 121 S C 0.019 174.373 174.600 -0.411 0.000 0.958 121 S CA 0.304 58.026 58.200 -0.797 0.000 0.919 121 S CB 0.757 63.159 63.200 -1.329 0.000 0.780 121 S HN -0.163 8.204 8.310 -0.456 -0.331 0.507 122 R N 1.839 122.214 120.500 -0.209 0.000 2.543 122 R HA -0.057 nan 4.340 nan 0.000 0.277 122 R C 0.953 177.200 176.300 -0.089 0.000 1.074 122 R CA 0.044 56.047 56.100 -0.163 0.000 1.076 122 R CB 0.501 30.777 30.300 -0.041 0.000 0.993 122 R HN -0.733 7.651 8.270 -0.129 -0.191 0.459 123 Y N 3.936 124.210 120.300 -0.043 0.000 2.114 123 Y HA -0.305 nan 4.550 nan 0.000 0.282 123 Y C -0.008 175.876 175.900 -0.027 0.000 1.165 123 Y CA 4.964 63.042 58.100 -0.035 0.000 1.148 123 Y CB -2.790 35.649 38.460 -0.034 0.000 0.972 123 Y HN 0.679 8.853 8.280 -0.178 0.000 0.504 124 P HA -0.142 nan 4.420 nan 0.000 0.218 124 P C 1.412 178.733 177.300 0.036 0.000 1.149 124 P CA 3.532 66.675 63.100 0.072 0.000 0.817 124 P CB -0.547 31.188 31.700 0.057 0.000 0.785 125 T N 1.180 115.754 114.554 0.033 0.000 2.812 125 T HA -0.167 nan 4.350 nan 0.000 0.264 125 T C 2.110 176.769 174.700 -0.068 0.000 1.042 125 T CA 4.787 66.886 62.100 -0.002 0.000 1.140 125 T CB -0.367 68.530 68.868 0.049 0.000 0.870 125 T HN -0.544 7.614 8.240 0.046 0.109 0.445 126 L N 0.659 121.880 121.223 -0.004 0.000 2.046 126 L HA -0.471 nan 4.340 nan 0.000 0.208 126 L C 1.962 178.810 176.870 -0.036 0.000 1.077 126 L CA 3.623 58.456 54.840 -0.012 0.000 0.747 126 L CB -0.445 41.693 42.059 0.132 0.000 0.896 126 L HN -0.036 8.153 8.230 0.051 0.071 0.432 127 E N -1.322 118.879 120.200 0.002 0.000 2.150 127 E HA -0.371 nan 4.350 nan 0.000 0.193 127 E C 2.382 178.956 176.600 -0.042 0.000 0.985 127 E CA 3.586 59.975 56.400 -0.018 0.000 0.814 127 E CB -0.323 29.372 29.700 -0.008 0.000 0.752 127 E HN 0.368 8.751 8.360 0.039 0.000 0.466 128 S N -0.195 115.473 115.700 -0.054 0.000 2.395 128 S HA -0.139 nan 4.470 nan 0.000 0.225 128 S C 1.784 176.329 174.600 -0.092 0.000 1.027 128 S CA 3.052 61.217 58.200 -0.059 0.000 0.965 128 S CB -0.133 63.039 63.200 -0.046 0.000 0.812 128 S HN -0.495 7.695 8.310 -0.049 0.090 0.482 129 K N 1.095 121.394 120.400 -0.167 0.000 2.057 129 K HA -0.133 nan 4.320 nan 0.000 0.206 129 K C 1.516 178.042 176.600 -0.123 0.000 1.050 129 K CA 1.740 57.889 56.287 -0.230 0.000 0.935 129 K CB -0.309 31.856 32.500 -0.558 0.000 0.715 129 K HN -0.289 7.848 8.250 -0.188 0.000 0.439 130 A N -3.165 119.600 122.820 -0.092 0.000 2.209 130 A HA 0.014 nan 4.320 nan 0.000 0.212 130 A C 0.067 177.632 177.584 -0.032 0.000 1.158 130 A CA 0.789 52.802 52.037 -0.041 0.000 0.742 130 A CB 0.441 19.424 19.000 -0.028 0.000 0.790 130 A HN -0.230 7.856 8.150 -0.107 0.000 0.472 131 G N -3.590 105.186 108.800 -0.039 0.000 2.256 131 G HA2 -0.284 nan 3.960 nan 0.000 0.272 131 G HA3 -0.284 nan 3.960 nan 0.000 0.272 131 G C -0.407 174.478 174.900 -0.026 0.000 1.076 131 G CA 0.066 45.149 45.100 -0.028 0.000 0.882 131 G HN -0.747 7.308 8.290 -0.054 0.203 0.497 132 V N -9.549 110.347 119.914 -0.030 0.000 3.102 132 V HA 0.625 nan 4.120 nan 0.000 0.312 132 V C -1.020 175.058 176.094 -0.027 0.000 1.135 132 V CA -2.685 59.598 62.300 -0.029 0.000 1.022 132 V CB 2.524 34.325 31.823 -0.037 0.000 1.056 132 V HN -0.093 8.077 8.190 -0.033 0.000 0.436 133 K N 0.043 120.427 120.400 -0.026 0.000 2.305 133 K HA 0.047 nan 4.320 nan 0.000 0.199 133 K C -0.155 176.428 176.600 -0.027 0.000 1.047 133 K CA 1.322 57.596 56.287 -0.022 0.000 0.976 133 K CB 0.830 33.319 32.500 -0.018 0.000 0.765 133 K HN 0.349 8.822 8.250 -0.027 -0.240 0.474 134 S N -3.219 112.457 115.700 -0.039 0.000 2.537 134 S HA 0.281 nan 4.470 nan 0.000 0.271 134 S C -0.649 173.904 174.600 -0.078 0.000 1.148 134 S CA -1.121 57.045 58.200 -0.056 0.000 0.868 134 S CB 1.816 64.984 63.200 -0.053 0.000 1.115 134 S HN -0.792 7.629 8.310 -0.040 -0.135 0.461 135 R N 4.044 124.475 120.500 -0.115 0.000 2.316 135 R HA -0.041 nan 4.340 nan 0.000 0.202 135 R C 1.273 177.485 176.300 -0.147 0.000 1.029 135 R CA 2.242 58.255 56.100 -0.145 0.000 1.018 135 R CB -0.390 29.771 30.300 -0.231 0.000 0.888 135 R HN 0.308 8.700 8.270 -0.129 -0.199 0.471 136 S N 0.236 115.863 115.700 -0.122 0.000 2.481 136 S HA -0.121 nan 4.470 nan 0.000 0.231 136 S C 1.117 175.661 174.600 -0.092 0.000 0.996 136 S CA 2.153 60.291 58.200 -0.105 0.000 0.942 136 S CB -0.270 62.887 63.200 -0.073 0.000 0.768 136 S HN -0.328 7.847 8.310 -0.109 0.069 0.520 137 Q N -1.134 118.617 119.800 -0.082 0.000 2.403 137 Q HA 0.026 nan 4.340 nan 0.000 0.203 137 Q C -1.141 174.812 176.000 -0.079 0.000 0.932 137 Q CA 0.108 55.870 55.803 -0.068 0.000 0.945 137 Q CB 0.780 29.487 28.738 -0.051 0.000 1.045 137 Q HN -0.517 7.540 8.270 -0.083 0.163 0.511 138 V N 0.066 119.918 119.914 -0.105 0.000 2.357 138 V HA 0.114 nan 4.120 nan 0.000 0.284 138 V C -1.159 174.834 176.094 -0.168 0.000 1.018 138 V CA -1.174 61.058 62.300 -0.113 0.000 0.841 138 V CB 0.295 32.057 31.823 -0.102 0.000 0.991 138 V HN -0.691 7.231 8.190 -0.117 0.198 0.437 139 Q N 5.374 125.076 119.800 -0.163 0.000 2.352 139 Q HA -0.007 nan 4.340 nan 0.000 0.260 139 Q C -0.904 174.919 176.000 -0.294 0.000 0.976 139 Q CA 0.523 56.184 55.803 -0.236 0.000 0.881 139 Q CB 0.860 29.506 28.738 -0.153 0.000 1.235 139 Q HN 0.168 8.366 8.270 -0.120 0.000 0.419 140 L N 1.391 122.298 121.223 -0.527 0.000 2.334 140 L HA 0.774 nan 4.340 nan 0.000 0.270 140 L C -1.406 175.268 176.870 -0.326 0.000 1.018 140 L CA -1.022 53.521 54.840 -0.495 0.000 0.811 140 L CB 2.452 44.052 42.059 -0.765 0.000 1.271 140 L HN 0.566 8.330 8.230 -0.776 0.000 0.443 141 G N -2.790 105.933 108.800 -0.127 0.000 2.376 141 G HA2 0.033 nan 3.960 nan 0.000 0.302 141 G HA3 0.033 nan 3.960 nan 0.000 0.302 141 G C -0.169 174.656 174.900 -0.124 0.000 1.586 141 G CA 0.138 45.207 45.100 -0.052 0.000 0.907 141 G HN -0.541 7.674 8.290 -0.125 0.000 0.655 142 I N 1.716 122.138 120.570 -0.247 0.000 2.163 142 I HA -0.479 nan 4.170 nan 0.000 0.243 142 I C 1.396 177.426 176.117 -0.144 0.000 1.085 142 I CA 2.669 63.816 61.300 -0.254 0.000 1.347 142 I CB -0.704 36.990 38.000 -0.511 0.000 1.044 142 I HN 0.833 8.837 8.210 -0.343 0.000 0.408 143 Q N -0.543 119.172 119.800 -0.142 0.000 2.167 143 Q HA -0.288 nan 4.340 nan 0.000 0.202 143 Q C 2.504 178.464 176.000 -0.065 0.000 0.970 143 Q CA 2.942 58.691 55.803 -0.090 0.000 0.855 143 Q CB -1.778 26.913 28.738 -0.079 0.000 0.911 143 Q HN 0.429 8.592 8.270 -0.179 0.000 0.438 144 I N 0.563 121.093 120.570 -0.067 0.000 2.286 144 I HA -0.277 nan 4.170 nan 0.000 0.245 144 I C 1.820 177.920 176.117 -0.028 0.000 1.104 144 I CA 2.922 64.191 61.300 -0.052 0.000 1.397 144 I CB -0.407 37.552 38.000 -0.069 0.000 1.072 144 I HN -0.843 7.197 8.210 -0.083 0.120 0.417 145 L N 0.118 121.328 121.223 -0.021 0.000 2.046 145 L HA -0.419 nan 4.340 nan 0.000 0.208 145 L C 1.377 178.265 176.870 0.030 0.000 1.077 145 L CA 3.219 58.077 54.840 0.030 0.000 0.747 145 L CB -0.541 41.544 42.059 0.044 0.000 0.896 145 L HN 0.080 8.203 8.230 -0.044 0.081 0.432 146 D N -2.024 118.368 120.400 -0.012 0.000 2.117 146 D HA -0.358 nan 4.640 nan 0.000 0.197 146 D C 2.344 178.616 176.300 -0.047 0.000 0.987 146 D CA 3.817 57.796 54.000 -0.035 0.000 0.829 146 D CB -0.001 40.768 40.800 -0.052 0.000 0.961 146 D HN -0.118 8.236 8.370 -0.027 0.000 0.460 147 S N -1.031 114.644 115.700 -0.042 0.000 2.368 147 S HA -0.307 nan 4.470 nan 0.000 0.225 147 S C 2.267 176.830 174.600 -0.062 0.000 1.030 147 S CA 3.562 61.733 58.200 -0.049 0.000 0.999 147 S CB -0.055 63.121 63.200 -0.040 0.000 0.844 147 S HN -0.353 7.860 8.310 -0.038 0.074 0.459 148 N N 1.530 120.209 118.700 -0.035 0.000 2.244 148 N HA -0.250 nan 4.740 nan 0.000 0.183 148 N C 2.509 177.892 175.510 -0.211 0.000 1.016 148 N CA 3.389 56.413 53.050 -0.043 0.000 0.866 148 N CB 0.062 38.623 38.487 0.124 0.000 0.980 148 N HN -0.309 8.066 8.380 -0.008 0.000 0.430 149 I N -0.405 120.054 120.570 -0.186 0.000 2.226 149 I HA -0.487 nan 4.170 nan 0.000 0.245 149 I C 1.486 177.429 176.117 -0.291 0.000 1.100 149 I CA 3.875 64.979 61.300 -0.327 0.000 1.374 149 I CB -0.284 37.620 38.000 -0.160 0.000 1.057 149 I HN -0.105 8.046 8.210 -0.071 0.016 0.413 150 G N -1.774 106.917 108.800 -0.181 0.000 2.422 150 G HA2 -0.345 nan 3.960 nan 0.000 0.218 150 G HA3 -0.345 nan 3.960 nan 0.000 0.218 150 G C 0.650 175.455 174.900 -0.157 0.000 1.140 150 G CA 1.693 46.709 45.100 -0.140 0.000 0.775 150 G HN -0.346 7.772 8.290 -0.141 0.087 0.545 151 K N -1.371 118.911 120.400 -0.196 0.000 2.288 151 K HA -0.131 nan 4.320 nan 0.000 0.201 151 K C 0.436 176.832 176.600 -0.340 0.000 1.048 151 K CA 1.834 58.004 56.287 -0.195 0.000 0.956 151 K CB -0.066 32.335 32.500 -0.165 0.000 0.746 151 K HN -0.726 7.278 8.250 -0.201 0.126 0.461 152 I N -3.743 116.516 120.570 -0.519 0.000 2.962 152 I HA 0.052 nan 4.170 nan 0.000 0.246 152 I C 0.832 176.700 176.117 -0.415 0.000 1.091 152 I CA -0.861 59.951 61.300 -0.813 0.000 1.469 152 I CB 0.749 38.084 38.000 -1.110 0.000 1.324 152 I HN -0.784 6.986 8.210 -0.473 0.156 0.461 153 S N -0.002 115.506 115.700 -0.321 0.000 2.885 153 S HA -0.411 nan 4.470 nan 0.000 0.334 153 S C 1.131 175.739 174.600 0.013 0.000 1.224 153 S CA 2.696 60.825 58.200 -0.119 0.000 1.080 153 S CB -0.016 63.110 63.200 -0.124 0.000 0.801 153 S HN -0.161 7.893 8.310 -0.426 0.000 0.510 154 G N 6.852 115.738 108.800 0.144 0.000 2.245 154 G HA2 -0.484 nan 3.960 nan 0.000 0.264 154 G HA3 -0.484 nan 3.960 nan 0.000 0.264 154 G C -0.717 174.378 174.900 0.325 0.000 0.985 154 G CA 0.661 45.919 45.100 0.264 0.000 0.625 154 G HN 0.264 8.977 8.290 0.161 -0.327 0.536 155 V N 2.476 122.538 119.914 0.246 0.000 2.479 155 V HA -0.161 nan 4.120 nan 0.000 0.281 155 V C 1.316 177.649 176.094 0.399 0.000 1.031 155 V CA 0.401 62.873 62.300 0.286 0.000 1.038 155 V CB -0.375 31.587 31.823 0.233 0.000 0.981 155 V HN -0.274 7.798 8.190 0.150 0.207 0.478 156 M N 5.850 125.659 119.600 0.348 0.000 2.115 156 M HA -0.341 nan 4.480 nan 0.000 0.258 156 M C 0.182 176.531 176.300 0.083 0.000 1.071 156 M CA 3.939 59.421 55.300 0.303 0.000 1.100 156 M CB 0.075 32.803 32.600 0.213 0.000 1.292 156 M HN 0.455 8.912 8.290 0.280 0.000 0.415 157 S N -1.640 114.096 115.700 0.061 0.000 2.547 157 S HA 0.268 nan 4.470 nan 0.000 0.281 157 S C -1.571 173.034 174.600 0.010 0.000 1.118 157 S CA -0.774 57.344 58.200 -0.137 0.000 0.947 157 S CB 1.051 64.189 63.200 -0.103 0.000 1.053 157 S HN -0.270 8.119 8.310 0.131 0.000 0.482 158 F N -0.655 119.313 119.950 0.030 0.000 2.629 158 F HA 0.302 nan 4.527 nan 0.000 0.316 158 F C -0.453 175.379 175.800 0.052 0.000 1.081 158 F CA -1.805 56.216 58.000 0.034 0.000 0.954 158 F CB 1.510 40.525 39.000 0.025 0.000 1.337 158 F HN -0.400 7.314 8.300 -0.976 0.000 0.474 159 T N 2.480 117.187 114.554 0.255 0.000 2.868 159 T HA 0.020 nan 4.350 nan 0.000 0.292 159 T C 0.758 175.614 174.700 0.259 0.000 1.028 159 T CA -0.435 61.770 62.100 0.175 0.000 1.059 159 T CB 0.843 69.787 68.868 0.126 0.000 0.991 159 T HN 0.411 8.815 8.240 0.273 0.000 0.531 160 E N 2.643 122.971 120.200 0.213 0.000 2.204 160 E HA -0.292 nan 4.350 nan 0.000 0.194 160 E C 2.264 178.985 176.600 0.202 0.000 0.989 160 E CA 2.829 59.408 56.400 0.300 0.000 0.824 160 E CB 0.031 29.889 29.700 0.263 0.000 0.756 160 E HN 0.280 8.730 8.360 0.151 0.000 0.477 161 K N -0.537 119.935 120.400 0.120 0.000 2.025 161 K HA -0.171 nan 4.320 nan 0.000 0.207 161 K C 2.022 178.686 176.600 0.105 0.000 1.049 161 K CA 3.597 59.925 56.287 0.068 0.000 0.933 161 K CB -0.256 32.271 32.500 0.045 0.000 0.714 161 K HN 0.094 8.388 8.250 0.116 0.025 0.438 162 T N 1.100 115.739 114.554 0.142 0.000 2.788 162 T HA -0.232 nan 4.350 nan 0.000 0.268 162 T C 2.099 176.890 174.700 0.152 0.000 1.044 162 T CA 4.144 66.318 62.100 0.123 0.000 1.139 162 T CB -0.786 68.158 68.868 0.127 0.000 0.867 162 T HN -0.030 8.304 8.240 0.157 0.000 0.454 163 E N 1.363 121.732 120.200 0.283 0.000 2.107 163 E HA -0.301 nan 4.350 nan 0.000 0.191 163 E C 1.664 178.487 176.600 0.371 0.000 0.982 163 E CA 2.846 59.460 56.400 0.358 0.000 0.809 163 E CB -0.097 29.955 29.700 0.586 0.000 0.756 163 E HN -0.392 8.081 8.360 0.347 0.096 0.459 164 A N -0.382 122.624 122.820 0.311 0.000 1.898 164 A HA -0.271 nan 4.320 nan 0.000 0.216 164 A C 2.187 179.842 177.584 0.118 0.000 1.181 164 A CA 3.326 55.481 52.037 0.197 0.000 0.620 164 A CB -0.899 18.091 19.000 -0.017 0.000 0.819 164 A HN 0.132 8.266 8.150 0.275 0.181 0.442 165 E N -0.794 119.461 120.200 0.092 0.000 2.077 165 E HA -0.385 nan 4.350 nan 0.000 0.193 165 E C 2.192 178.823 176.600 0.051 0.000 0.989 165 E CA 2.738 59.168 56.400 0.049 0.000 0.800 165 E CB -0.140 29.584 29.700 0.039 0.000 0.746 165 E HN -0.267 8.155 8.360 0.104 0.000 0.452 166 F N 1.460 121.383 119.950 -0.045 0.000 2.095 166 F HA -0.339 nan 4.527 nan 0.000 0.298 166 F C 1.245 177.007 175.800 -0.064 0.000 1.104 166 F CA 2.905 60.843 58.000 -0.104 0.000 1.232 166 F CB 0.087 38.957 39.000 -0.216 0.000 0.987 166 F HN -0.665 7.764 8.300 0.215 0.000 0.475 167 L N -1.304 119.699 121.223 -0.367 0.000 2.046 167 L HA -0.342 nan 4.340 nan 0.000 0.208 167 L C 2.455 179.232 176.870 -0.156 0.000 1.077 167 L CA 2.661 57.299 54.840 -0.338 0.000 0.747 167 L CB -1.495 40.625 42.059 0.102 0.000 0.896 167 L HN -0.117 8.109 8.230 -0.006 0.000 0.432 168 L N -1.596 119.608 121.223 -0.033 0.000 2.042 168 L HA -0.484 nan 4.340 nan 0.000 0.210 168 L C 2.496 179.339 176.870 -0.044 0.000 1.076 168 L CA 3.710 58.564 54.840 0.024 0.000 0.749 168 L CB -0.534 41.532 42.059 0.011 0.000 0.893 168 L HN 0.162 8.389 8.230 -0.005 0.000 0.432 169 V N -1.548 118.300 119.914 -0.110 0.000 2.283 169 V HA -0.446 nan 4.120 nan 0.000 0.243 169 V C 1.756 177.781 176.094 -0.116 0.000 1.039 169 V CA 4.200 66.433 62.300 -0.111 0.000 1.016 169 V CB -0.990 30.780 31.823 -0.089 0.000 0.650 169 V HN -0.257 7.862 8.190 -0.119 0.000 0.449 170 A N -0.516 122.151 122.820 -0.256 0.000 1.902 170 A HA -0.343 nan 4.320 nan 0.000 0.217 170 A C 2.049 179.576 177.584 -0.096 0.000 1.181 170 A CA 3.398 55.296 52.037 -0.231 0.000 0.623 170 A CB -0.721 17.927 19.000 -0.587 0.000 0.818 170 A HN 0.047 7.950 8.150 -0.412 0.000 0.443 171 I N -2.159 118.354 120.570 -0.094 0.000 2.226 171 I HA -0.624 nan 4.170 nan 0.000 0.245 171 I C 2.023 178.166 176.117 0.044 0.000 1.100 171 I CA 4.160 65.454 61.300 -0.011 0.000 1.374 171 I CB -0.110 37.894 38.000 0.007 0.000 1.057 171 I HN 0.158 8.277 8.210 -0.151 0.000 0.413 172 Q N -1.438 118.397 119.800 0.059 0.000 2.123 172 Q HA -0.294 nan 4.340 nan 0.000 0.199 172 Q C 2.717 178.771 176.000 0.092 0.000 0.966 172 Q CA 3.002 58.847 55.803 0.070 0.000 0.845 172 Q CB 0.136 28.879 28.738 0.008 0.000 0.907 172 Q HN -0.663 7.626 8.270 0.032 0.000 0.439 173 M N -2.345 117.313 119.600 0.096 0.000 2.506 173 M HA -0.166 nan 4.480 nan 0.000 0.260 173 M C 1.692 178.139 176.300 0.244 0.000 1.104 173 M CA 3.075 58.492 55.300 0.195 0.000 1.112 173 M CB 0.498 33.201 32.600 0.173 0.000 1.401 173 M HN -0.172 8.150 8.290 0.053 0.000 0.473 174 V N 0.217 120.223 119.914 0.152 0.000 2.868 174 V HA -0.122 nan 4.120 nan 0.000 0.227 174 V C 1.749 177.848 176.094 0.008 0.000 1.136 174 V CA 3.819 66.200 62.300 0.135 0.000 1.206 174 V CB -0.148 31.783 31.823 0.180 0.000 0.997 174 V HN 0.050 8.262 8.190 0.103 0.040 0.505 175 S N 0.753 116.450 115.700 -0.004 0.000 2.348 175 S HA -0.269 nan 4.470 nan 0.000 0.221 175 S C 2.205 176.738 174.600 -0.112 0.000 1.033 175 S CA 4.016 62.171 58.200 -0.075 0.000 1.010 175 S CB -0.471 62.682 63.200 -0.079 0.000 0.891 175 S HN -0.336 7.987 8.310 0.021 0.000 0.442 176 E N -0.082 120.105 120.200 -0.022 0.000 2.150 176 E HA -0.226 nan 4.350 nan 0.000 0.193 176 E C 2.207 178.882 176.600 0.124 0.000 0.985 176 E CA 2.602 59.040 56.400 0.062 0.000 0.814 176 E CB -0.510 29.276 29.700 0.142 0.000 0.752 176 E HN -0.096 8.272 8.360 0.014 0.000 0.466 177 A N -1.016 121.853 122.820 0.083 0.000 1.929 177 A HA -0.084 nan 4.320 nan 0.000 0.216 177 A C 1.831 179.399 177.584 -0.027 0.000 1.176 177 A CA 2.656 54.748 52.037 0.093 0.000 0.628 177 A CB -0.994 18.094 19.000 0.147 0.000 0.816 177 A HN -0.448 7.723 8.150 0.067 0.019 0.444 178 A N -1.708 121.035 122.820 -0.129 0.000 1.969 178 A HA -0.242 nan 4.320 nan 0.000 0.218 178 A C 2.548 180.013 177.584 -0.198 0.000 1.169 178 A CA 2.789 54.706 52.037 -0.200 0.000 0.635 178 A CB -0.715 18.140 19.000 -0.241 0.000 0.810 178 A HN -0.158 7.923 8.150 -0.116 0.000 0.445 179 R N -2.585 117.738 120.500 -0.295 0.000 2.090 179 R HA -0.157 nan 4.340 nan 0.000 0.228 179 R C 0.401 176.358 176.300 -0.571 0.000 1.110 179 R CA 2.927 58.691 56.100 -0.560 0.000 0.973 179 R CB 0.827 30.433 30.300 -1.157 0.000 0.869 179 R HN -0.488 7.627 8.270 -0.260 0.000 0.440 180 F N -3.436 116.499 119.950 -0.025 0.000 2.467 180 F HA 0.295 nan 4.527 nan 0.000 0.336 180 F C -0.271 175.583 175.800 0.090 0.000 1.123 180 F CA -1.715 56.332 58.000 0.079 0.000 0.964 180 F CB 1.377 40.456 39.000 0.131 0.000 1.136 180 F HN -0.433 7.893 8.300 0.045 0.000 0.447 181 K N 4.938 125.505 120.400 0.278 0.000 2.147 181 K HA -0.337 nan 4.320 nan 0.000 0.205 181 K C 1.762 178.493 176.600 0.219 0.000 1.049 181 K CA 2.467 58.867 56.287 0.190 0.000 0.936 181 K CB -0.329 32.267 32.500 0.159 0.000 0.722 181 K HN 0.281 8.622 8.250 0.283 0.079 0.446 182 Y N 0.571 120.980 120.300 0.181 0.000 2.128 182 Y HA -0.387 nan 4.550 nan 0.000 0.284 182 Y C 1.818 177.782 175.900 0.107 0.000 1.154 182 Y CA 3.916 62.086 58.100 0.118 0.000 1.149 182 Y CB -0.158 38.358 38.460 0.094 0.000 0.976 182 Y HN -0.715 7.837 8.280 0.476 0.014 0.505 183 I N -2.956 117.710 120.570 0.161 0.000 2.394 183 I HA -0.541 nan 4.170 nan 0.000 0.251 183 I C 1.758 177.925 176.117 0.084 0.000 1.136 183 I CA 3.174 64.520 61.300 0.077 0.000 1.425 183 I CB -0.506 37.615 38.000 0.202 0.000 1.079 183 I HN -0.188 8.246 8.210 0.373 0.000 0.425 184 E N 0.832 121.106 120.200 0.124 0.000 2.072 184 E HA -0.409 nan 4.350 nan 0.000 0.191 184 E C 2.293 178.962 176.600 0.115 0.000 0.985 184 E CA 3.674 60.181 56.400 0.177 0.000 0.801 184 E CB -0.203 29.563 29.700 0.111 0.000 0.750 184 E HN -0.423 7.920 8.360 0.147 0.105 0.452 185 N N -0.247 118.449 118.700 -0.006 0.000 2.188 185 N HA -0.256 nan 4.740 nan 0.000 0.184 185 N C 2.652 178.050 175.510 -0.187 0.000 1.018 185 N CA 2.813 55.816 53.050 -0.079 0.000 0.858 185 N CB -0.607 37.821 38.487 -0.099 0.000 0.989 185 N HN -0.028 8.272 8.380 -0.007 0.076 0.426 186 Q N -0.594 119.026 119.800 -0.300 0.000 2.124 186 Q HA -0.185 nan 4.340 nan 0.000 0.202 186 Q C 2.555 178.256 176.000 -0.499 0.000 0.977 186 Q CA 2.734 58.293 55.803 -0.407 0.000 0.850 186 Q CB -0.233 28.297 28.738 -0.346 0.000 0.901 186 Q HN -0.209 7.770 8.270 -0.312 0.103 0.429 187 V N 0.059 119.854 119.914 -0.198 0.000 2.379 187 V HA -0.315 nan 4.120 nan 0.000 0.245 187 V C 0.879 176.941 176.094 -0.053 0.000 1.044 187 V CA 3.708 65.929 62.300 -0.132 0.000 1.036 187 V CB -0.730 31.134 31.823 0.068 0.000 0.664 187 V HN -0.522 7.526 8.190 -0.050 0.111 0.453 188 K N -3.935 116.495 120.400 0.051 0.000 2.148 188 K HA -0.125 nan 4.320 nan 0.000 0.204 188 K C 3.188 179.788 176.600 0.001 0.000 1.050 188 K CA 2.407 58.752 56.287 0.097 0.000 0.942 188 K CB -0.129 32.395 32.500 0.040 0.000 0.724 188 K HN -0.341 7.937 8.250 0.047 0.000 0.446 189 T N 0.637 115.124 114.554 -0.111 0.000 2.951 189 T HA -0.126 nan 4.350 nan 0.000 0.268 189 T C 0.406 175.012 174.700 -0.156 0.000 1.073 189 T CA 3.555 65.574 62.100 -0.135 0.000 1.134 189 T CB -0.290 68.471 68.868 -0.178 0.000 0.884 189 T HN -0.126 7.998 8.240 -0.159 0.021 0.479 190 N N -1.207 117.328 118.700 -0.274 0.000 2.328 190 N HA 0.232 nan 4.740 nan 0.000 0.247 190 N C 0.329 175.762 175.510 -0.128 0.000 1.165 190 N CA -0.287 52.594 53.050 -0.282 0.000 0.873 190 N CB 0.482 38.559 38.487 -0.684 0.000 1.125 190 N HN -0.661 7.384 8.380 -0.357 0.121 0.513 191 F N 1.920 121.765 119.950 -0.174 0.000 2.192 191 F HA -0.388 nan 4.527 nan 0.000 0.301 191 F C -0.451 175.315 175.800 -0.057 0.000 1.079 191 F CA 4.058 61.989 58.000 -0.115 0.000 1.303 191 F CB 0.320 39.262 39.000 -0.097 0.000 1.024 191 F HN -0.902 7.304 8.300 0.118 0.166 0.494 192 N N -3.335 115.408 118.700 0.071 0.000 2.251 192 N HA 0.033 nan 4.740 nan 0.000 0.217 192 N C -1.273 174.232 175.510 -0.009 0.000 1.124 192 N CA -0.045 53.021 53.050 0.027 0.000 0.843 192 N CB 0.286 38.814 38.487 0.069 0.000 1.024 192 N HN 0.148 8.562 8.380 0.096 0.024 0.501 193 R N -2.697 117.793 120.500 -0.017 0.000 2.734 193 R HA 0.231 nan 4.340 nan 0.000 0.271 193 R C -2.234 174.107 176.300 0.069 0.000 1.021 193 R CA -1.501 54.606 56.100 0.012 0.000 0.893 193 R CB 1.763 32.075 30.300 0.020 0.000 1.244 193 R HN -0.430 7.741 8.270 -0.034 0.079 0.464 194 A N -0.307 122.554 122.820 0.069 0.000 2.354 194 A HA 0.449 nan 4.320 nan 0.000 0.269 194 A C -1.568 176.130 177.584 0.191 0.000 1.109 194 A CA -0.261 51.830 52.037 0.091 0.000 0.800 194 A CB 0.690 19.690 19.000 -0.001 0.000 1.045 194 A HN 0.230 8.401 8.150 0.035 0.000 0.489 195 F N -0.272 119.639 119.950 -0.064 0.000 2.629 195 F HA 0.394 nan 4.527 nan 0.000 0.316 195 F C -2.583 173.186 175.800 -0.051 0.000 1.081 195 F CA -2.166 55.802 58.000 -0.053 0.000 0.954 195 F CB 2.621 41.588 39.000 -0.055 0.000 1.337 195 F HN 0.532 8.810 8.300 -0.036 0.000 0.474 196 N N 0.257 118.947 118.700 -0.016 0.000 2.419 196 N HA 0.368 nan 4.740 nan 0.000 0.277 196 N C -2.274 173.215 175.510 -0.036 0.000 1.006 196 N CA -2.458 50.522 53.050 -0.117 0.000 0.923 196 N CB 0.362 38.824 38.487 -0.043 0.000 1.140 196 N HN 0.261 8.733 8.380 0.153 0.000 0.488 197 P HA -0.006 nan 4.420 nan 0.000 0.264 197 P C -1.892 175.430 177.300 0.036 0.000 1.193 197 P CA 0.189 63.282 63.100 -0.013 0.000 0.763 197 P CB 0.579 32.218 31.700 -0.101 0.000 0.810 198 N N 4.426 123.186 118.700 0.100 0.000 2.408 198 N HA 0.138 nan 4.740 nan 0.000 0.260 198 N C -0.639 174.902 175.510 0.051 0.000 1.242 198 N CA -1.915 51.181 53.050 0.077 0.000 0.959 198 N CB -0.566 37.984 38.487 0.104 0.000 1.201 198 N HN -0.132 8.342 8.380 0.157 0.000 0.511 199 P HA -0.341 nan 4.420 nan 0.000 0.217 199 P C 1.078 178.384 177.300 0.010 0.000 1.148 199 P CA 3.113 66.220 63.100 0.011 0.000 0.828 199 P CB 0.170 31.875 31.700 0.009 0.000 0.783 200 K N -1.810 118.602 120.400 0.019 0.000 2.062 200 K HA -0.170 nan 4.320 nan 0.000 0.205 200 K C 2.154 178.745 176.600 -0.016 0.000 1.051 200 K CA 3.114 59.379 56.287 -0.036 0.000 0.941 200 K CB 0.106 32.493 32.500 -0.189 0.000 0.719 200 K HN -0.476 7.912 8.250 0.042 -0.113 0.440 201 V N -1.069 118.923 119.914 0.131 0.000 2.427 201 V HA -0.282 nan 4.120 nan 0.000 0.248 201 V C 1.511 177.579 176.094 -0.044 0.000 1.051 201 V CA 3.489 65.852 62.300 0.105 0.000 1.048 201 V CB -0.908 31.020 31.823 0.176 0.000 0.666 201 V HN -0.354 8.208 8.190 0.184 -0.261 0.456 202 L N -0.984 120.213 121.223 -0.044 0.000 2.093 202 L HA -0.442 nan 4.340 nan 0.000 0.208 202 L C 2.198 179.033 176.870 -0.057 0.000 1.085 202 L CA 3.287 58.075 54.840 -0.086 0.000 0.755 202 L CB -1.151 40.854 42.059 -0.089 0.000 0.904 202 L HN -0.469 7.754 8.230 -0.012 0.000 0.435 203 N N -0.666 118.010 118.700 -0.040 0.000 2.142 203 N HA -0.268 nan 4.740 nan 0.000 0.186 203 N C 2.244 177.734 175.510 -0.034 0.000 1.023 203 N CA 3.139 56.180 53.050 -0.015 0.000 0.852 203 N CB 0.038 38.528 38.487 0.005 0.000 0.998 203 N HN -0.564 7.795 8.380 -0.035 0.000 0.424 204 L N -0.643 120.490 121.223 -0.150 0.000 2.042 204 L HA -0.357 nan 4.340 nan 0.000 0.210 204 L C 1.729 178.453 176.870 -0.243 0.000 1.076 204 L CA 2.980 57.590 54.840 -0.383 0.000 0.749 204 L CB -0.396 41.148 42.059 -0.859 0.000 0.893 204 L HN -0.069 8.070 8.230 -0.151 0.000 0.432 205 Q N -2.629 117.104 119.800 -0.112 0.000 2.050 205 Q HA -0.349 nan 4.340 nan 0.000 0.202 205 Q C 3.185 179.360 176.000 0.291 0.000 0.980 205 Q CA 3.126 59.032 55.803 0.172 0.000 0.840 205 Q CB -0.141 28.674 28.738 0.128 0.000 0.898 205 Q HN -0.390 7.695 8.270 -0.155 0.092 0.424 206 E N -3.314 117.002 120.200 0.192 0.000 2.427 206 E HA -0.177 nan 4.350 nan 0.000 0.196 206 E C 0.753 177.475 176.600 0.204 0.000 1.028 206 E CA 1.790 58.310 56.400 0.200 0.000 0.864 206 E CB 0.186 29.962 29.700 0.126 0.000 0.813 206 E HN -0.468 7.953 8.360 0.103 0.000 0.514 207 T N -7.479 107.211 114.554 0.226 0.000 3.132 207 T HA 0.413 nan 4.350 nan 0.000 0.274 207 T C 0.405 175.290 174.700 0.308 0.000 1.011 207 T CA -1.649 60.572 62.100 0.201 0.000 0.899 207 T CB -0.164 68.771 68.868 0.111 0.000 1.089 207 T HN -0.509 7.708 8.240 0.225 0.158 0.543 208 W N 3.397 124.860 121.300 0.271 0.000 2.321 208 W HA -0.419 nan 4.660 nan 0.000 0.306 208 W C 0.757 177.371 176.519 0.159 0.000 1.217 208 W CA 4.475 62.016 57.345 0.326 0.000 1.257 208 W CB -0.402 29.276 29.460 0.364 0.000 1.145 208 W HN -0.773 7.711 8.180 0.602 0.058 0.509 209 G N -3.659 105.147 108.800 0.010 0.000 2.402 209 G HA2 -0.443 nan 3.960 nan 0.000 0.216 209 G HA3 -0.443 nan 3.960 nan 0.000 0.216 209 G C 0.844 175.644 174.900 -0.166 0.000 1.162 209 G CA 1.602 46.565 45.100 -0.228 0.000 0.777 209 G HN 0.498 8.935 8.290 0.246 0.000 0.539 210 K N 1.236 121.609 120.400 -0.044 0.000 2.057 210 K HA -0.207 nan 4.320 nan 0.000 0.206 210 K C 2.153 178.726 176.600 -0.046 0.000 1.050 210 K CA 2.417 58.682 56.287 -0.037 0.000 0.935 210 K CB -0.097 32.403 32.500 0.000 0.000 0.715 210 K HN -0.417 7.849 8.250 0.026 0.000 0.439 211 I N -0.343 120.219 120.570 -0.013 0.000 2.252 211 I HA -0.514 nan 4.170 nan 0.000 0.245 211 I C 1.848 177.936 176.117 -0.049 0.000 1.102 211 I CA 3.850 65.152 61.300 0.003 0.000 1.385 211 I CB -0.134 37.943 38.000 0.128 0.000 1.064 211 I HN 0.207 8.437 8.210 0.033 0.000 0.414 212 S N 0.200 115.802 115.700 -0.163 0.000 2.368 212 S HA -0.325 nan 4.470 nan 0.000 0.225 212 S C 2.624 177.147 174.600 -0.129 0.000 1.030 212 S CA 4.285 62.356 58.200 -0.215 0.000 0.999 212 S CB -0.531 62.372 63.200 -0.495 0.000 0.844 212 S HN -0.157 8.015 8.310 -0.231 0.000 0.459 213 T N 4.272 118.742 114.554 -0.139 0.000 2.737 213 T HA -0.220 nan 4.350 nan 0.000 0.265 213 T C 1.503 176.204 174.700 0.001 0.000 1.038 213 T CA 4.627 66.678 62.100 -0.082 0.000 1.144 213 T CB -0.428 68.381 68.868 -0.097 0.000 0.866 213 T HN -0.387 7.751 8.240 -0.170 0.000 0.434 214 A N 1.636 124.443 122.820 -0.021 0.000 1.883 214 A HA -0.270 nan 4.320 nan 0.000 0.217 214 A C 1.905 179.493 177.584 0.007 0.000 1.186 214 A CA 3.218 55.245 52.037 -0.016 0.000 0.624 214 A CB -0.843 18.130 19.000 -0.044 0.000 0.822 214 A HN -0.301 7.821 8.150 -0.046 0.000 0.444 215 I N -3.252 117.332 120.570 0.023 0.000 2.252 215 I HA -0.538 nan 4.170 nan 0.000 0.245 215 I C 1.256 177.483 176.117 0.183 0.000 1.102 215 I CA 3.884 65.226 61.300 0.070 0.000 1.385 215 I CB -0.072 37.976 38.000 0.080 0.000 1.064 215 I HN -0.260 7.954 8.210 0.007 0.000 0.414 216 H N -1.836 117.254 119.070 0.034 0.000 2.387 216 H HA -0.288 nan 4.556 nan 0.000 0.299 216 H C 0.827 176.167 175.328 0.019 0.000 1.090 216 H CA 3.117 59.169 56.048 0.005 0.000 1.332 216 H CB 0.573 30.284 29.762 -0.086 0.000 1.386 216 H HN -0.505 7.873 8.280 0.163 0.000 0.516 217 D N -2.188 118.236 120.400 0.040 0.000 2.354 217 D HA -0.025 nan 4.640 nan 0.000 0.209 217 D C -0.178 176.125 176.300 0.004 0.000 1.015 217 D CA 0.404 54.398 54.000 -0.011 0.000 0.867 217 D CB 0.424 41.248 40.800 0.040 0.000 0.933 217 D HN -0.357 7.974 8.370 0.110 0.105 0.520 218 A N 0.278 123.128 122.820 0.051 0.000 2.483 218 A HA -0.096 nan 4.320 nan 0.000 0.238 218 A C -0.988 176.659 177.584 0.106 0.000 1.070 218 A CA 0.785 52.847 52.037 0.041 0.000 0.770 218 A CB 0.773 19.747 19.000 -0.044 0.000 1.008 218 A HN -0.582 7.503 8.150 0.076 0.111 0.497 219 K N 2.921 123.355 120.400 0.056 0.000 2.358 219 K HA 0.270 nan 4.320 nan 0.000 0.260 219 K C -0.021 176.620 176.600 0.069 0.000 0.956 219 K CA -1.153 55.175 56.287 0.069 0.000 0.834 219 K CB 1.609 34.121 32.500 0.020 0.000 1.102 219 K HN 0.041 8.299 8.250 0.013 0.000 0.431 220 N N 4.418 123.193 118.700 0.126 0.000 2.747 220 N HA -0.401 nan 4.740 nan 0.000 0.249 220 N C -0.186 175.351 175.510 0.045 0.000 1.107 220 N CA 0.820 53.928 53.050 0.097 0.000 0.707 220 N CB -1.370 37.142 38.487 0.040 0.000 1.054 220 N HN 0.891 9.372 8.380 0.169 0.000 0.555 221 G N -7.472 101.321 108.800 -0.012 0.000 2.179 221 G HA2 -0.411 nan 3.960 nan 0.000 0.260 221 G HA3 -0.411 nan 3.960 nan 0.000 0.260 221 G C -1.222 173.543 174.900 -0.224 0.000 0.977 221 G CA 0.261 45.179 45.100 -0.305 0.000 0.641 221 G HN -0.278 8.089 8.290 0.164 0.022 0.533 222 V N 2.076 121.923 119.914 -0.112 0.000 2.407 222 V HA 0.390 nan 4.120 nan 0.000 0.278 222 V C -0.365 175.678 176.094 -0.084 0.000 1.037 222 V CA -1.094 61.153 62.300 -0.088 0.000 0.900 222 V CB 0.073 31.866 31.823 -0.049 0.000 0.983 222 V HN -0.572 7.390 8.190 -0.060 0.192 0.459 223 L N 9.264 130.430 121.223 -0.095 0.000 2.483 223 L HA 0.073 nan 4.340 nan 0.000 0.276 223 L C -0.883 175.955 176.870 -0.054 0.000 1.213 223 L CA -0.810 53.982 54.840 -0.079 0.000 0.843 223 L CB -1.484 40.519 42.059 -0.094 0.000 1.107 223 L HN 0.038 8.205 8.230 -0.105 0.000 0.487 224 P HA -0.147 nan 4.420 nan 0.000 0.216 224 P C -1.613 175.667 177.300 -0.034 0.000 1.150 224 P CA 1.737 64.819 63.100 -0.030 0.000 0.843 224 P CB 0.404 32.090 31.700 -0.023 0.000 0.787 225 K N -5.289 115.085 120.400 -0.043 0.000 2.551 225 K HA 0.333 nan 4.320 nan 0.000 0.269 225 K C -2.883 173.681 176.600 -0.060 0.000 0.949 225 K CA -2.641 53.620 56.287 -0.044 0.000 0.849 225 K CB 0.484 32.962 32.500 -0.037 0.000 1.411 225 K HN -0.792 7.413 8.250 -0.048 0.015 0.432 226 P HA -0.039 nan 4.420 nan 0.000 0.261 226 P C -1.830 175.413 177.300 -0.095 0.000 1.183 226 P CA 0.420 63.472 63.100 -0.080 0.000 0.761 226 P CB 0.256 31.918 31.700 -0.063 0.000 0.785 227 L N 6.074 127.214 121.223 -0.138 0.000 2.264 227 L HA 0.283 nan 4.340 nan 0.000 0.289 227 L C -1.515 175.238 176.870 -0.194 0.000 1.044 227 L CA -1.032 53.713 54.840 -0.159 0.000 0.807 227 L CB 2.173 44.116 42.059 -0.194 0.000 1.192 227 L HN 0.528 8.662 8.230 -0.160 0.000 0.425 228 E N 6.188 126.308 120.200 -0.133 0.000 2.014 228 E HA 0.488 nan 4.350 nan 0.000 0.275 228 E C -0.721 175.820 176.600 -0.098 0.000 0.997 228 E CA -0.327 56.008 56.400 -0.109 0.000 0.804 228 E CB -0.123 29.546 29.700 -0.052 0.000 1.090 228 E HN 0.276 8.577 8.360 -0.099 0.000 0.401 229 L N 2.532 123.670 121.223 -0.141 0.000 2.491 229 L HA 0.431 nan 4.340 nan 0.000 0.264 229 L C -1.510 175.437 176.870 0.129 0.000 1.053 229 L CA -1.547 53.265 54.840 -0.047 0.000 0.858 229 L CB 3.525 45.468 42.059 -0.193 0.000 1.519 229 L HN 0.478 8.568 8.230 -0.233 0.000 0.508 230 V N -1.667 118.374 119.914 0.213 0.000 2.638 230 V HA 0.395 nan 4.120 nan 0.000 0.306 230 V C -1.128 175.078 176.094 0.186 0.000 1.052 230 V CA -2.133 60.275 62.300 0.180 0.000 0.885 230 V CB 2.136 34.006 31.823 0.078 0.000 0.999 230 V HN 0.103 8.417 8.190 0.206 0.000 0.424 231 D N 3.283 123.732 120.400 0.081 0.000 2.433 231 D HA 0.158 nan 4.640 nan 0.000 0.255 231 D C 1.305 177.537 176.300 -0.113 0.000 1.226 231 D CA -1.784 52.121 54.000 -0.159 0.000 1.015 231 D CB 1.217 41.814 40.800 -0.339 0.000 1.091 231 D HN 0.070 8.501 8.370 0.102 0.000 0.527 232 A N -2.457 120.273 122.820 -0.150 0.000 2.024 232 A HA -0.189 nan 4.320 nan 0.000 0.220 232 A C 1.021 178.596 177.584 -0.015 0.000 1.164 232 A CA 2.849 54.866 52.037 -0.034 0.000 0.643 232 A CB -0.491 18.522 19.000 0.022 0.000 0.806 232 A HN 0.373 8.372 8.150 -0.251 0.000 0.451 233 S N -2.926 112.751 115.700 -0.038 0.000 2.496 233 S HA -0.059 nan 4.470 nan 0.000 0.224 233 S C 0.937 175.532 174.600 -0.009 0.000 0.996 233 S CA 0.646 58.834 58.200 -0.020 0.000 0.927 233 S CB 0.819 64.001 63.200 -0.029 0.000 0.774 233 S HN -0.548 7.881 8.310 -0.070 -0.161 0.524 234 G N 0.032 108.828 108.800 -0.007 0.000 2.148 234 G HA2 -0.353 nan 3.960 nan 0.000 0.203 234 G HA3 -0.353 nan 3.960 nan 0.000 0.203 234 G C -1.178 173.731 174.900 0.015 0.000 0.993 234 G CA -0.284 44.819 45.100 0.006 0.000 0.661 234 G HN -0.409 7.847 8.290 -0.017 0.024 0.518 235 A N 0.460 123.289 122.820 0.015 0.000 2.303 235 A HA 0.238 nan 4.320 nan 0.000 0.317 235 A C -1.068 176.557 177.584 0.068 0.000 1.149 235 A CA -1.298 50.757 52.037 0.029 0.000 0.822 235 A CB 1.694 20.704 19.000 0.015 0.000 1.131 235 A HN -0.511 7.892 8.150 -0.000 -0.253 0.493 236 K N 2.153 122.596 120.400 0.072 0.000 2.484 236 K HA -0.147 nan 4.320 nan 0.000 0.280 236 K C -1.067 175.643 176.600 0.184 0.000 1.013 236 K CA 0.734 57.082 56.287 0.101 0.000 1.029 236 K CB 0.505 33.042 32.500 0.060 0.000 0.902 236 K HN 0.302 8.583 8.250 0.051 0.000 0.481 237 W N 8.418 129.700 121.300 -0.030 0.000 2.424 237 W HA 0.237 nan 4.660 nan 0.000 0.318 237 W C -2.609 173.893 176.519 -0.029 0.000 1.016 237 W CA -2.731 54.594 57.345 -0.034 0.000 1.268 237 W CB 1.261 30.691 29.460 -0.050 0.000 1.297 237 W HN 0.833 9.050 8.180 0.229 0.101 0.428 238 I N 7.609 128.172 120.570 -0.011 0.000 2.325 238 I HA 0.399 nan 4.170 nan 0.000 0.291 238 I C -0.678 175.254 176.117 -0.308 0.000 1.019 238 I CA -2.065 59.134 61.300 -0.169 0.000 1.302 238 I CB -0.281 37.688 38.000 -0.052 0.000 1.401 238 I HN 0.160 8.470 8.210 0.167 0.000 0.485 239 V N 7.878 127.531 119.914 -0.435 0.000 2.435 239 V HA 0.327 nan 4.120 nan 0.000 0.290 239 V C -0.742 175.224 176.094 -0.213 0.000 1.030 239 V CA -1.230 60.832 62.300 -0.397 0.000 0.881 239 V CB 1.127 32.600 31.823 -0.582 0.000 0.983 239 V HN 0.894 8.730 8.190 -0.410 0.107 0.445 240 L N 4.683 125.824 121.223 -0.137 0.000 2.653 240 L HA 0.207 nan 4.340 nan 0.000 0.230 240 L C -0.626 176.185 176.870 -0.100 0.000 1.055 240 L CA 0.924 55.705 54.840 -0.099 0.000 0.880 240 L CB 1.777 43.798 42.059 -0.063 0.000 1.195 240 L HN -0.194 8.395 8.230 -0.115 -0.428 0.492 241 R N -3.801 116.640 120.500 -0.099 0.000 2.892 241 R HA 0.438 nan 4.340 nan 0.000 0.265 241 R C 0.860 177.078 176.300 -0.137 0.000 1.025 241 R CA -1.306 54.725 56.100 -0.115 0.000 0.982 241 R CB 2.702 32.950 30.300 -0.085 0.000 1.185 241 R HN -0.971 7.562 8.270 -0.087 -0.315 0.484 242 V N -2.618 117.170 119.914 -0.208 0.000 2.427 242 V HA -0.321 nan 4.120 nan 0.000 0.248 242 V C 1.172 177.196 176.094 -0.116 0.000 1.051 242 V CA 3.823 65.987 62.300 -0.226 0.000 1.048 242 V CB -0.555 30.970 31.823 -0.496 0.000 0.666 242 V HN 0.442 8.478 8.190 -0.257 0.000 0.456 243 D N -0.155 120.188 120.400 -0.095 0.000 2.190 243 D HA -0.255 nan 4.640 nan 0.000 0.200 243 D C 1.749 178.068 176.300 0.031 0.000 0.992 243 D CA 3.049 57.036 54.000 -0.021 0.000 0.854 243 D CB -0.604 40.188 40.800 -0.014 0.000 0.936 243 D HN 0.430 8.710 8.370 -0.131 0.011 0.462 244 E N -3.407 116.813 120.200 0.032 0.000 2.208 244 E HA -0.209 nan 4.350 nan 0.000 0.193 244 E C 0.559 177.275 176.600 0.193 0.000 0.988 244 E CA 1.942 58.411 56.400 0.116 0.000 0.828 244 E CB 0.515 30.265 29.700 0.085 0.000 0.763 244 E HN -0.559 7.663 8.360 -0.014 0.130 0.478 245 I N -2.880 117.744 120.570 0.091 0.000 4.139 245 I HA 0.079 nan 4.170 nan 0.000 0.320 245 I C 0.483 176.693 176.117 0.155 0.000 1.290 245 I CA -1.095 60.282 61.300 0.129 0.000 1.253 245 I CB 1.527 39.518 38.000 -0.015 0.000 1.122 245 I HN -0.600 7.485 8.210 0.024 0.140 0.421 246 K N 1.540 122.001 120.400 0.101 0.000 2.089 246 K HA -0.253 nan 4.320 nan 0.000 0.210 246 K C -0.566 176.116 176.600 0.137 0.000 1.048 246 K CA 5.605 61.956 56.287 0.107 0.000 0.926 246 K CB -1.874 30.667 32.500 0.069 0.000 0.714 246 K HN 0.133 8.420 8.250 0.062 0.000 0.448 247 P HA -0.171 nan 4.420 nan 0.000 0.218 247 P C 0.226 177.638 177.300 0.188 0.000 1.148 247 P CA 2.204 65.389 63.100 0.142 0.000 0.822 247 P CB -0.337 31.440 31.700 0.128 0.000 0.784 248 D N -4.227 116.318 120.400 0.241 0.000 2.349 248 D HA 0.091 nan 4.640 nan 0.000 0.215 248 D C -0.801 175.747 176.300 0.414 0.000 1.016 248 D CA 0.838 55.035 54.000 0.328 0.000 0.870 248 D CB 0.962 41.946 40.800 0.307 0.000 0.917 248 D HN -0.209 8.279 8.370 0.236 0.023 0.524 249 V N -0.740 119.359 119.914 0.307 0.000 2.417 249 V HA 0.316 nan 4.120 nan 0.000 0.291 249 V C -1.089 175.079 176.094 0.122 0.000 1.024 249 V CA -1.172 61.271 62.300 0.239 0.000 0.861 249 V CB 0.954 32.913 31.823 0.226 0.000 0.985 249 V HN -0.573 7.588 8.190 0.244 0.175 0.436 250 A N 7.843 130.688 122.820 0.043 0.000 1.993 250 A HA 0.324 nan 4.320 nan 0.000 0.207 250 A C -0.727 176.867 177.584 0.016 0.000 1.224 250 A CA 1.279 53.329 52.037 0.021 0.000 0.749 250 A CB 1.724 20.718 19.000 -0.011 0.000 0.884 250 A HN 0.794 8.829 8.150 -0.024 0.101 0.467 251 L N -2.406 118.821 121.223 0.006 0.000 2.408 251 L HA 0.357 nan 4.340 nan 0.000 0.268 251 L C -1.784 175.245 176.870 0.265 0.000 0.986 251 L CA -1.140 53.757 54.840 0.096 0.000 0.820 251 L CB 3.959 46.058 42.059 0.067 0.000 1.303 251 L HN -0.500 7.688 8.230 -0.071 0.000 0.411 252 L N 0.893 122.235 121.223 0.199 0.000 2.343 252 L HA 0.317 nan 4.340 nan 0.000 0.275 252 L C -1.152 175.733 176.870 0.025 0.000 1.056 252 L CA -1.434 53.458 54.840 0.088 0.000 0.804 252 L CB 1.353 43.417 42.059 0.007 0.000 1.203 252 L HN 0.264 8.579 8.230 0.141 0.000 0.440 253 N N 1.124 119.528 118.700 -0.493 0.000 2.453 253 N HA -0.090 nan 4.740 nan 0.000 0.253 253 N C -1.174 174.185 175.510 -0.252 0.000 1.252 253 N CA 0.087 52.777 53.050 -0.600 0.000 0.917 253 N CB 0.915 38.661 38.487 -1.235 0.000 1.117 253 N HN -0.215 7.654 8.380 -0.851 0.000 0.442 254 Y N 4.569 124.757 120.300 -0.187 0.000 2.632 254 Y HA -0.232 nan 4.550 nan 0.000 0.329 254 Y C -0.943 174.817 175.900 -0.233 0.000 1.174 254 Y CA 1.692 59.696 58.100 -0.160 0.000 1.469 254 Y CB 0.443 38.839 38.460 -0.108 0.000 1.242 254 Y HN -0.360 7.969 8.280 0.081 0.000 0.540 255 V N 9.185 128.439 119.914 -1.099 0.000 2.524 255 V HA 0.187 nan 4.120 nan 0.000 0.297 255 V C -0.424 174.917 176.094 -1.254 0.000 1.035 255 V CA -0.716 60.967 62.300 -1.029 0.000 0.867 255 V CB 2.715 33.991 31.823 -0.911 0.000 1.004 255 V HN -0.329 7.226 8.190 -1.058 0.000 0.426 256 G N 4.622 112.878 108.800 -0.906 0.000 2.491 256 G HA2 0.119 nan 3.960 nan 0.000 0.242 256 G HA3 0.119 nan 3.960 nan 0.000 0.242 256 G C -0.857 173.886 174.900 -0.261 0.000 1.266 256 G CA -0.139 44.672 45.100 -0.481 0.000 0.844 256 G HN 0.280 8.153 8.290 -0.694 0.000 0.571 257 G N -0.633 108.138 108.800 -0.049 0.000 2.479 257 G HA2 -0.204 nan 3.960 nan 0.000 0.686 257 G HA3 -0.204 nan 3.960 nan 0.000 0.686 257 G C -1.816 173.203 174.900 0.198 0.000 1.295 257 G CA -0.893 44.270 45.100 0.105 0.000 0.922 257 G HN -0.226 8.043 8.290 -0.035 0.000 0.582 258 S N -1.846 113.898 115.700 0.074 0.000 2.632 258 S HA 0.375 nan 4.470 nan 0.000 0.271 258 S C -0.885 173.563 174.600 -0.253 0.000 1.260 258 S CA -0.373 57.810 58.200 -0.029 0.000 1.010 258 S CB 1.391 64.562 63.200 -0.049 0.000 0.965 258 S HN 0.113 8.450 8.310 0.045 0.000 0.534 259 c N -1.878 116.557 118.600 -0.276 0.000 3.239 259 c HA 0.198 nan 4.570 nan 0.000 0.317 259 c C -1.373 172.522 174.090 -0.326 0.000 1.310 259 c CA -1.994 54.084 56.329 -0.418 0.000 1.371 259 c CB 3.378 45.558 42.510 -0.550 0.000 1.714 259 c HN -0.106 8.026 8.230 -0.163 0.000 0.473 260 Q N 1.732 121.269 119.800 -0.438 0.000 2.300 260 Q HA 0.020 nan 4.340 nan 0.000 0.262 260 Q C 1.303 176.970 176.000 -0.554 0.000 1.109 260 Q CA 0.135 55.647 55.803 -0.486 0.000 0.905 260 Q CB 0.798 29.178 28.738 -0.598 0.000 1.280 260 Q HN 0.493 8.489 8.270 -0.456 0.000 0.426 261 T N 3.066 117.440 114.554 -0.300 0.000 2.737 261 T HA -0.258 nan 4.350 nan 0.000 0.269 261 T C 0.049 174.640 174.700 -0.182 0.000 1.040 261 T CA 2.334 64.314 62.100 -0.200 0.000 1.142 261 T CB -0.167 68.636 68.868 -0.108 0.000 0.861 261 T HN 0.405 8.508 8.240 -0.228 0.000 0.456 262 T N 0.000 114.441 114.554 -0.188 0.000 3.816 262 T HA 0.000 nan 4.350 nan 0.000 0.228 262 T CA 0.000 62.052 62.100 -0.080 0.000 1.349 262 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 262 T HN 0.000 8.091 8.240 -0.214 0.020 0.658