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 1pag_1_A 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 0.000 176.140 176.094 0.077 0.000 1.182 1 V CA 0.000 62.357 62.300 0.096 0.000 1.235 1 V CB 0.000 31.900 31.823 0.128 0.000 1.184 2 N N 1.843 120.588 118.700 0.074 0.000 2.508 2 N HA 0.671 5.416 4.740 0.007 0.000 0.285 2 N C -0.109 175.451 175.510 0.083 0.000 1.144 2 N CA -0.260 52.831 53.050 0.069 0.000 0.978 2 N CB 2.012 40.534 38.487 0.060 0.000 1.180 2 N HN 0.774 nan 8.380 nan 0.000 0.484 3 T N 0.489 115.092 114.554 0.082 0.000 2.829 3 T HA 0.555 4.910 4.350 0.007 0.000 0.280 3 T C -0.733 174.033 174.700 0.110 0.000 0.999 3 T CA -0.768 61.391 62.100 0.097 0.000 0.983 3 T CB 0.334 69.253 68.868 0.084 0.000 0.968 3 T HN 0.172 nan 8.240 nan 0.000 0.446 4 I N 5.225 125.883 120.570 0.146 0.000 2.339 4 I HA 0.401 4.575 4.170 0.007 0.000 0.290 4 I C -0.200 176.033 176.117 0.192 0.000 0.994 4 I CA -1.001 60.414 61.300 0.191 0.000 1.191 4 I CB 1.155 39.313 38.000 0.263 0.000 1.343 4 I HN 0.660 nan 8.210 nan 0.000 0.458 5 I N 7.645 128.309 120.570 0.156 0.000 2.365 5 I HA 0.213 4.388 4.170 0.007 0.000 0.291 5 I C -0.556 175.619 176.117 0.097 0.000 1.004 5 I CA -0.276 61.084 61.300 0.101 0.000 1.311 5 I CB 0.657 38.697 38.000 0.067 0.000 1.401 5 I HN 0.351 nan 8.210 nan 0.000 0.491 6 Y N 6.433 126.621 120.300 -0.187 0.000 2.354 6 Y HA 0.447 5.002 4.550 0.007 0.000 0.330 6 Y C -0.749 175.032 175.900 -0.199 0.000 1.011 6 Y CA -1.217 56.678 58.100 -0.342 0.000 1.099 6 Y CB 1.241 39.072 38.460 -1.049 0.000 1.179 6 Y HN 0.606 nan 8.280 nan 0.000 0.442 7 N N 4.971 123.239 118.700 -0.720 0.000 2.437 7 N HA 0.203 4.947 4.740 0.007 0.000 0.243 7 N C 0.201 175.255 175.510 -0.761 0.000 1.041 7 N CA -0.002 52.719 53.050 -0.548 0.000 0.940 7 N CB 1.377 39.689 38.487 -0.293 0.000 1.133 7 N HN 0.547 nan 8.380 nan 0.000 0.506 8 V N 3.196 122.813 119.914 -0.496 0.000 2.453 8 V HA -0.027 4.098 4.120 0.007 0.000 0.247 8 V C 2.230 178.227 176.094 -0.162 0.000 1.048 8 V CA 2.017 64.155 62.300 -0.270 0.000 1.049 8 V CB -0.925 30.857 31.823 -0.069 0.000 0.672 8 V HN 0.757 nan 8.190 nan 0.000 0.457 9 G N -1.155 107.559 108.800 -0.143 0.000 2.470 9 G HA2 -0.113 3.851 3.960 0.007 0.000 0.220 9 G HA3 -0.113 3.851 3.960 0.007 0.000 0.220 9 G C 0.768 175.623 174.900 -0.075 0.000 1.121 9 G CA 1.091 46.136 45.100 -0.092 0.000 0.766 9 G HN 0.481 nan 8.290 nan 0.000 0.553 10 S N -0.350 115.294 115.700 -0.092 0.000 2.750 10 S HA 0.604 5.078 4.470 0.007 0.000 0.276 10 S C -0.674 173.910 174.600 -0.028 0.000 1.165 10 S CA -0.417 57.758 58.200 -0.042 0.000 1.047 10 S CB 1.048 64.224 63.200 -0.040 0.000 1.056 10 S HN 0.375 nan 8.310 nan 0.000 0.481 11 T N 1.118 115.711 114.554 0.064 0.000 2.792 11 T HA 0.791 5.146 4.350 0.007 0.000 0.303 11 T C -0.558 174.298 174.700 0.260 0.000 1.310 11 T CA -0.886 61.316 62.100 0.169 0.000 1.007 11 T CB 1.481 70.550 68.868 0.335 0.000 1.335 11 T HN 0.647 nan 8.240 nan 0.000 0.504 12 T N -1.956 112.708 114.554 0.182 0.000 2.838 12 T HA 0.582 4.936 4.350 0.007 0.000 0.292 12 T C 1.371 175.850 174.700 -0.370 0.000 1.113 12 T CA -0.732 61.347 62.100 -0.035 0.000 1.008 12 T CB 0.926 69.784 68.868 -0.018 0.000 1.259 12 T HN 0.896 nan 8.240 nan 0.000 0.520 13 I N -0.969 119.200 120.570 -0.668 0.000 2.546 13 I HA 0.012 4.186 4.170 0.007 0.000 0.255 13 I C 2.069 178.086 176.117 -0.166 0.000 1.163 13 I CA 0.922 61.837 61.300 -0.642 0.000 1.457 13 I CB -0.575 37.117 38.000 -0.513 0.000 1.092 13 I HN 0.481 nan 8.210 nan 0.000 0.434 14 S N 1.407 117.057 115.700 -0.083 0.000 2.383 14 S HA -0.064 4.410 4.470 0.007 0.000 0.227 14 S C 1.943 176.588 174.600 0.075 0.000 1.026 14 S CA 1.025 59.225 58.200 0.001 0.000 0.981 14 S CB -0.166 63.034 63.200 0.001 0.000 0.818 14 S HN 0.422 nan 8.310 nan 0.000 0.472 15 K N 0.668 121.142 120.400 0.124 0.000 2.057 15 K HA -0.039 4.286 4.320 0.007 0.000 0.207 15 K C 1.830 178.669 176.600 0.398 0.000 1.049 15 K CA 1.150 57.582 56.287 0.243 0.000 0.931 15 K CB -0.769 31.889 32.500 0.264 0.000 0.714 15 K HN 0.475 nan 8.250 nan 0.000 0.440 16 Y N 1.659 122.136 120.300 0.295 0.000 2.114 16 Y HA -0.224 4.329 4.550 0.006 0.000 0.284 16 Y C 2.274 178.256 175.900 0.138 0.000 1.143 16 Y CA 1.752 60.015 58.100 0.272 0.000 1.135 16 Y CB -0.559 38.086 38.460 0.308 0.000 0.980 16 Y HN 0.074 nan 8.280 nan 0.000 0.499 17 A N -0.830 122.038 122.820 0.080 0.000 1.902 17 A HA -0.203 4.121 4.320 0.007 0.000 0.217 17 A C 2.247 179.793 177.584 -0.063 0.000 1.181 17 A CA 2.369 54.375 52.037 -0.051 0.000 0.623 17 A CB -1.390 17.612 19.000 0.004 0.000 0.818 17 A HN 0.520 nan 8.150 nan 0.000 0.443 18 T N -0.499 114.068 114.554 0.022 0.000 2.720 18 T HA -0.154 4.201 4.350 0.007 0.000 0.268 18 T C 1.595 176.320 174.700 0.041 0.000 1.037 18 T CA 1.637 63.760 62.100 0.038 0.000 1.144 18 T CB -0.423 68.501 68.868 0.093 0.000 0.864 18 T HN 0.550 nan 8.240 nan 0.000 0.444 19 F N 2.124 122.032 119.950 -0.070 0.000 2.069 19 F HA -0.038 4.493 4.527 0.008 0.000 0.298 19 F C 1.849 177.527 175.800 -0.204 0.000 1.113 19 F CA 1.171 59.097 58.000 -0.123 0.000 1.214 19 F CB -0.797 38.067 39.000 -0.228 0.000 0.978 19 F HN 0.067 nan 8.300 nan 0.000 0.474 20 L N 0.256 120.966 121.223 -0.856 0.000 2.141 20 L HA -0.191 4.153 4.340 0.007 0.000 0.209 20 L C 2.201 178.807 176.870 -0.440 0.000 1.094 20 L CA 1.587 55.923 54.840 -0.839 0.000 0.763 20 L CB -0.972 40.682 42.059 -0.675 0.000 0.908 20 L HN 0.273 nan 8.230 nan 0.000 0.437 21 N N 0.006 118.543 118.700 -0.273 0.000 2.270 21 N HA -0.183 4.562 4.740 0.007 0.000 0.181 21 N C 1.453 176.888 175.510 -0.126 0.000 1.016 21 N CA 1.130 54.086 53.050 -0.156 0.000 0.870 21 N CB 0.086 38.519 38.487 -0.089 0.000 0.979 21 N HN 0.158 nan 8.380 nan 0.000 0.431 22 D N -0.315 120.008 120.400 -0.128 0.000 2.123 22 D HA -0.091 4.554 4.640 0.007 0.000 0.200 22 D C 1.802 178.042 176.300 -0.101 0.000 0.976 22 D CA 0.445 54.406 54.000 -0.066 0.000 0.831 22 D CB -0.283 40.525 40.800 0.013 0.000 0.974 22 D HN 0.225 nan 8.370 nan 0.000 0.469 23 L N 1.054 122.144 121.223 -0.222 0.000 2.056 23 L HA -0.057 4.287 4.340 0.007 0.000 0.207 23 L C 2.131 178.920 176.870 -0.135 0.000 1.078 23 L CA 1.557 56.281 54.840 -0.192 0.000 0.749 23 L CB -0.298 41.536 42.059 -0.374 0.000 0.901 23 L HN -0.152 nan 8.230 nan 0.000 0.433 24 R N -0.439 119.966 120.500 -0.157 0.000 2.080 24 R HA -0.153 4.191 4.340 0.007 0.000 0.236 24 R C 2.129 178.397 176.300 -0.053 0.000 1.137 24 R CA 1.672 57.712 56.100 -0.100 0.000 0.943 24 R CB -0.606 29.630 30.300 -0.105 0.000 0.846 24 R HN 0.462 nan 8.270 nan 0.000 0.431 25 N N 0.476 119.147 118.700 -0.048 0.000 2.205 25 N HA -0.197 4.548 4.740 0.007 0.000 0.186 25 N C 1.683 177.187 175.510 -0.010 0.000 1.015 25 N CA 1.212 54.249 53.050 -0.023 0.000 0.862 25 N CB -0.064 38.413 38.487 -0.018 0.000 0.986 25 N HN 0.219 nan 8.380 nan 0.000 0.429 26 E N 0.652 120.844 120.200 -0.013 0.000 2.158 26 E HA 0.085 4.439 4.350 0.007 0.000 0.191 26 E C 1.636 178.239 176.600 0.006 0.000 0.982 26 E CA 0.884 57.286 56.400 0.003 0.000 0.823 26 E CB -0.087 29.620 29.700 0.012 0.000 0.766 26 E HN 0.310 nan 8.360 nan 0.000 0.468 27 A N 0.955 123.775 122.820 -0.000 0.000 1.911 27 A HA 0.043 4.368 4.320 0.007 0.000 0.212 27 A C 0.886 178.480 177.584 0.016 0.000 1.189 27 A CA 0.567 52.611 52.037 0.011 0.000 0.639 27 A CB -0.504 18.501 19.000 0.010 0.000 0.839 27 A HN 0.252 nan 8.150 nan 0.000 0.449 28 K N 1.256 121.665 120.400 0.015 0.000 2.440 28 K HA 0.018 4.342 4.320 0.007 0.000 0.270 28 K C -0.525 176.087 176.600 0.020 0.000 0.980 28 K CA -0.032 56.270 56.287 0.026 0.000 0.953 28 K CB 0.390 32.902 32.500 0.021 0.000 0.925 28 K HN 0.309 nan 8.250 nan 0.000 0.497 29 D N 2.065 122.482 120.400 0.029 0.000 2.399 29 D HA 0.036 4.681 4.640 0.007 0.000 0.241 29 D C -1.543 174.769 176.300 0.019 0.000 1.133 29 D CA -1.755 52.257 54.000 0.020 0.000 0.890 29 D CB 1.125 41.948 40.800 0.038 0.000 1.201 29 D HN 0.338 nan 8.370 nan 0.000 0.432 30 P HA -0.047 nan 4.420 nan 0.000 0.226 30 P C 0.726 178.034 177.300 0.013 0.000 1.153 30 P CA 0.848 63.954 63.100 0.010 0.000 0.777 30 P CB 0.327 32.031 31.700 0.006 0.000 0.794 31 S N -2.993 112.717 115.700 0.017 0.000 2.727 31 S HA 0.154 4.628 4.470 0.007 0.000 0.249 31 S C 0.511 175.123 174.600 0.021 0.000 1.079 31 S CA -0.191 58.019 58.200 0.016 0.000 0.912 31 S CB -0.780 62.427 63.200 0.012 0.000 0.861 31 S HN -0.115 nan 8.310 nan 0.000 0.484 32 L N 4.075 125.319 121.223 0.035 0.000 2.562 32 L HA 0.301 4.646 4.340 0.007 0.000 0.271 32 L C -0.094 176.800 176.870 0.040 0.000 1.167 32 L CA 0.915 55.782 54.840 0.046 0.000 0.917 32 L CB -0.214 41.892 42.059 0.078 0.000 1.187 32 L HN 0.434 nan 8.230 nan 0.000 0.482 33 K N 2.789 123.206 120.400 0.028 0.000 2.523 33 K HA 0.680 5.005 4.320 0.007 0.000 0.257 33 K C -1.632 174.975 176.600 0.011 0.000 0.932 33 K CA -0.747 55.557 56.287 0.028 0.000 0.812 33 K CB 1.233 33.747 32.500 0.022 0.000 1.326 33 K HN 0.255 nan 8.250 nan 0.000 0.433 34 c N 2.397 121.019 118.600 0.037 0.000 2.340 34 c HA 0.403 4.977 4.570 0.007 0.000 0.323 34 c C -0.552 173.608 174.090 0.116 0.000 1.260 34 c CA -0.452 55.882 56.329 0.008 0.000 1.464 34 c CB -1.247 41.318 42.510 0.091 0.000 2.156 34 c HN 0.956 nan 8.230 nan 0.000 0.476 35 Y N 1.902 122.199 120.300 -0.004 0.000 3.108 35 Y HA -0.214 4.339 4.550 0.005 0.000 0.208 35 Y C 1.547 177.453 175.900 0.011 0.000 1.245 35 Y CA 2.043 60.143 58.100 -0.000 0.000 1.171 35 Y CB -1.481 36.978 38.460 -0.002 0.000 1.331 35 Y HN 1.348 nan 8.280 nan 0.000 0.534 36 G N -0.996 107.874 108.800 0.116 0.000 2.212 36 G HA2 -0.338 3.627 3.960 0.007 0.000 0.266 36 G HA3 -0.338 3.627 3.960 0.007 0.000 0.266 36 G C 0.231 175.179 174.900 0.079 0.000 0.978 36 G CA 0.135 45.284 45.100 0.082 0.000 0.632 36 G HN 0.555 nan 8.290 nan 0.000 0.537 37 I N 2.104 122.731 120.570 0.094 0.000 2.331 37 I HA 0.331 4.506 4.170 0.007 0.000 0.292 37 I C -2.101 174.055 176.117 0.066 0.000 0.998 37 I CA -2.436 58.912 61.300 0.080 0.000 1.267 37 I CB 1.652 39.709 38.000 0.096 0.000 1.386 37 I HN -0.152 nan 8.210 nan 0.000 0.476 38 P HA 0.130 nan 4.420 nan 0.000 0.271 38 P C -0.730 176.607 177.300 0.061 0.000 1.216 38 P CA -0.231 62.898 63.100 0.048 0.000 0.776 38 P CB 0.641 32.363 31.700 0.035 0.000 0.881 39 M N 3.468 123.105 119.600 0.063 0.000 2.404 39 M HA 0.329 4.813 4.480 0.007 0.000 0.338 39 M C -0.902 175.457 176.300 0.098 0.000 1.150 39 M CA -0.882 54.463 55.300 0.075 0.000 1.016 39 M CB 0.789 33.426 32.600 0.063 0.000 1.672 39 M HN 0.156 nan 8.290 nan 0.000 0.448 40 L N 5.831 127.130 121.223 0.125 0.000 2.436 40 L HA 0.423 4.767 4.340 0.007 0.000 0.265 40 L C -1.934 175.012 176.870 0.127 0.000 1.168 40 L CA -1.717 53.198 54.840 0.126 0.000 0.815 40 L CB 0.589 42.753 42.059 0.174 0.000 1.109 40 L HN 0.551 nan 8.230 nan 0.000 0.462 41 P HA 0.001 nan 4.420 nan 0.000 0.274 41 P C -0.903 176.169 177.300 -0.380 0.000 1.246 41 P CA -0.538 62.507 63.100 -0.091 0.000 0.795 41 P CB 0.529 32.171 31.700 -0.096 0.000 1.006 42 N N 0.267 118.563 118.700 -0.673 0.000 2.492 42 N HA -0.031 4.714 4.740 0.007 0.000 0.260 42 N C 1.297 176.519 175.510 -0.480 0.000 1.215 42 N CA 0.592 53.046 53.050 -0.993 0.000 0.923 42 N CB 0.467 38.518 38.487 -0.728 0.000 1.092 42 N HN 0.380 nan 8.380 nan 0.000 0.448 43 T N 0.734 115.055 114.554 -0.388 0.000 2.869 43 T HA -0.155 4.199 4.350 0.007 0.000 0.270 43 T C 1.227 175.806 174.700 -0.203 0.000 1.082 43 T CA 1.544 63.500 62.100 -0.241 0.000 1.123 43 T CB -0.412 68.351 68.868 -0.174 0.000 0.856 43 T HN 0.637 nan 8.240 nan 0.000 0.499 44 N N 0.707 119.291 118.700 -0.194 0.000 2.331 44 N HA 0.009 4.753 4.740 0.007 0.000 0.180 44 N C 0.028 175.458 175.510 -0.134 0.000 1.019 44 N CA 0.562 53.527 53.050 -0.142 0.000 0.881 44 N CB -0.156 38.262 38.487 -0.115 0.000 0.972 44 N HN 0.329 nan 8.380 nan 0.000 0.435 45 T N 1.771 116.235 114.554 -0.150 0.000 2.902 45 T HA 0.045 4.400 4.350 0.007 0.000 0.301 45 T C -0.046 174.586 174.700 -0.115 0.000 1.012 45 T CA 0.037 62.069 62.100 -0.114 0.000 1.151 45 T CB 0.370 69.174 68.868 -0.108 0.000 0.946 45 T HN 0.108 nan 8.240 nan 0.000 0.542 46 N N 4.146 122.796 118.700 -0.083 0.000 2.456 46 N HA 0.372 5.117 4.740 0.007 0.000 0.288 46 N C -2.179 173.301 175.510 -0.050 0.000 1.059 46 N CA -1.418 51.587 53.050 -0.075 0.000 0.946 46 N CB 1.203 39.658 38.487 -0.052 0.000 1.150 46 N HN 0.439 nan 8.380 nan 0.000 0.479 47 P HA 0.276 nan 4.420 nan 0.000 0.278 47 P C -0.013 177.209 177.300 -0.129 0.000 1.238 47 P CA -0.281 62.787 63.100 -0.052 0.000 0.794 47 P CB 1.592 33.297 31.700 0.009 0.000 0.955 48 K N 0.696 120.931 120.400 -0.275 0.000 2.366 48 K HA 0.027 4.351 4.320 0.007 0.000 0.198 48 K C -0.003 176.236 176.600 -0.601 0.000 1.044 48 K CA 0.983 56.949 56.287 -0.534 0.000 0.973 48 K CB -0.157 31.815 32.500 -0.881 0.000 0.767 48 K HN 0.464 nan 8.250 nan 0.000 0.475 49 Y N -0.948 119.363 120.300 0.018 0.000 2.536 49 Y HA 0.426 4.980 4.550 0.007 0.000 0.347 49 Y C -0.359 175.564 175.900 0.039 0.000 1.000 49 Y CA -1.870 56.250 58.100 0.034 0.000 1.051 49 Y CB 1.438 39.920 38.460 0.036 0.000 1.259 49 Y HN -0.374 nan 8.280 nan 0.000 0.468 50 V N 1.150 121.199 119.914 0.225 0.000 2.680 50 V HA 0.665 4.789 4.120 0.007 0.000 0.309 50 V C -1.107 175.078 176.094 0.153 0.000 1.052 50 V CA -0.969 61.422 62.300 0.153 0.000 0.908 50 V CB 1.898 33.787 31.823 0.110 0.000 1.001 50 V HN 0.485 nan 8.190 nan 0.000 0.431 51 L N 3.476 124.778 121.223 0.132 0.000 2.334 51 L HA 0.736 5.081 4.340 0.007 0.000 0.276 51 L C -0.259 176.698 176.870 0.144 0.000 1.014 51 L CA -0.361 54.554 54.840 0.125 0.000 0.815 51 L CB 2.041 44.160 42.059 0.099 0.000 1.268 51 L HN 0.598 nan 8.230 nan 0.000 0.428 52 V N 2.709 122.719 119.914 0.161 0.000 2.376 52 V HA 0.336 4.460 4.120 0.007 0.000 0.287 52 V C -0.134 176.053 176.094 0.155 0.000 1.015 52 V CA -0.769 61.649 62.300 0.197 0.000 0.834 52 V CB 1.566 33.544 31.823 0.260 0.000 1.001 52 V HN 0.727 nan 8.190 nan 0.000 0.428 53 E N 5.335 125.611 120.200 0.126 0.000 2.044 53 E HA 0.393 4.747 4.350 0.007 0.000 0.282 53 E C -0.950 175.688 176.600 0.063 0.000 1.031 53 E CA -0.468 55.987 56.400 0.092 0.000 0.824 53 E CB 0.737 30.481 29.700 0.074 0.000 1.076 53 E HN 0.609 nan 8.360 nan 0.000 0.395 54 L N 4.946 126.211 121.223 0.070 0.000 2.278 54 L HA 0.218 4.562 4.340 0.007 0.000 0.287 54 L C 0.055 176.927 176.870 0.003 0.000 1.072 54 L CA -0.199 54.671 54.840 0.049 0.000 0.819 54 L CB 0.945 43.066 42.059 0.103 0.000 1.176 54 L HN 0.463 nan 8.230 nan 0.000 0.435 55 Q N 2.681 122.450 119.800 -0.052 0.000 2.347 55 Q HA 0.458 4.803 4.340 0.007 0.000 0.262 55 Q C 0.242 176.188 176.000 -0.089 0.000 0.980 55 Q CA -0.405 55.359 55.803 -0.066 0.000 0.867 55 Q CB 2.146 30.839 28.738 -0.075 0.000 1.242 55 Q HN 0.766 nan 8.270 nan 0.000 0.453 56 G N 1.087 109.847 108.800 -0.066 0.000 2.613 56 G HA2 0.391 4.355 3.960 0.007 0.000 0.303 56 G HA3 0.391 4.355 3.960 0.007 0.000 0.303 56 G C -0.377 174.486 174.900 -0.062 0.000 1.312 56 G CA -0.586 44.473 45.100 -0.068 0.000 1.036 56 G HN 0.511 nan 8.290 nan 0.000 0.513 57 S N -0.836 114.829 115.700 -0.058 0.000 2.573 57 S HA 0.115 4.590 4.470 0.007 0.000 0.277 57 S C 0.774 175.348 174.600 -0.044 0.000 1.346 57 S CA 0.470 58.641 58.200 -0.049 0.000 1.034 57 S CB 0.397 63.570 63.200 -0.045 0.000 0.879 57 S HN 0.726 nan 8.310 nan 0.000 0.528 58 N N 0.555 119.233 118.700 -0.037 0.000 2.850 58 N HA -0.159 4.585 4.740 0.007 0.000 0.249 58 N C -0.079 175.413 175.510 -0.030 0.000 1.060 58 N CA 0.696 53.727 53.050 -0.032 0.000 0.825 58 N CB -0.717 37.750 38.487 -0.033 0.000 1.132 58 N HN 0.638 nan 8.380 nan 0.000 0.564 59 K N -0.850 119.532 120.400 -0.030 0.000 3.129 59 K HA -0.205 4.120 4.320 0.007 0.000 0.273 59 K C -1.211 175.374 176.600 -0.025 0.000 1.123 59 K CA 1.090 57.362 56.287 -0.025 0.000 0.800 59 K CB -0.815 31.673 32.500 -0.019 0.000 1.238 59 K HN 0.280 nan 8.250 nan 0.000 0.492 60 K N 0.989 121.367 120.400 -0.036 0.000 2.185 60 K HA 0.442 4.766 4.320 0.007 0.000 0.269 60 K C 0.034 176.607 176.600 -0.044 0.000 0.987 60 K CA -0.342 55.919 56.287 -0.044 0.000 0.865 60 K CB 1.811 34.271 32.500 -0.066 0.000 1.090 60 K HN 0.154 nan 8.250 nan 0.000 0.450 61 T N 1.893 116.427 114.554 -0.033 0.000 2.883 61 T HA 0.628 4.982 4.350 0.007 0.000 0.301 61 T C -0.445 174.251 174.700 -0.007 0.000 1.158 61 T CA -0.617 61.474 62.100 -0.016 0.000 1.007 61 T CB 1.622 70.495 68.868 0.008 0.000 1.186 61 T HN 0.396 nan 8.240 nan 0.000 0.499 62 I N 1.241 121.824 120.570 0.022 0.000 2.656 62 I HA 0.389 4.563 4.170 0.007 0.000 0.292 62 I C -0.692 175.500 176.117 0.125 0.000 1.144 62 I CA -0.591 60.752 61.300 0.071 0.000 1.038 62 I CB 2.618 40.610 38.000 -0.013 0.000 1.244 62 I HN 0.569 nan 8.210 nan 0.000 0.420 63 T N 6.457 121.108 114.554 0.161 0.000 2.771 63 T HA 0.483 4.837 4.350 0.007 0.000 0.281 63 T C -0.473 174.348 174.700 0.202 0.000 0.982 63 T CA -0.443 61.751 62.100 0.156 0.000 0.978 63 T CB 1.117 70.059 68.868 0.122 0.000 0.930 63 T HN 0.097 nan 8.240 nan 0.000 0.447 64 L N 3.423 124.760 121.223 0.190 0.000 2.290 64 L HA 0.499 4.843 4.340 0.007 0.000 0.284 64 L C 0.039 177.006 176.870 0.162 0.000 1.078 64 L CA -0.116 54.842 54.840 0.196 0.000 0.815 64 L CB 1.068 43.233 42.059 0.176 0.000 1.162 64 L HN 0.649 nan 8.230 nan 0.000 0.435 65 M N 4.469 124.161 119.600 0.154 0.000 2.113 65 M HA 0.487 4.971 4.480 0.007 0.000 0.352 65 M C -1.522 174.870 176.300 0.152 0.000 1.170 65 M CA -0.473 54.894 55.300 0.112 0.000 1.053 65 M CB 0.676 33.300 32.600 0.040 0.000 1.601 65 M HN 0.349 nan 8.290 nan 0.000 0.459 66 L N 4.550 125.878 121.223 0.175 0.000 2.362 66 L HA 0.557 4.902 4.340 0.007 0.000 0.275 66 L C -0.351 176.690 176.870 0.284 0.000 0.998 66 L CA -0.349 54.618 54.840 0.211 0.000 0.820 66 L CB 1.982 44.137 42.059 0.160 0.000 1.270 66 L HN 0.617 nan 8.230 nan 0.000 0.415 67 R N 1.930 122.605 120.500 0.293 0.000 2.265 67 R HA 0.307 4.651 4.340 0.007 0.000 0.314 67 R C 0.886 177.269 176.300 0.139 0.000 1.053 67 R CA -0.206 56.053 56.100 0.265 0.000 0.931 67 R CB 0.683 31.120 30.300 0.229 0.000 1.024 67 R HN 0.572 nan 8.270 nan 0.000 0.457 68 R N 2.067 122.597 120.500 0.051 0.000 2.152 68 R HA -0.176 4.168 4.340 0.007 0.000 0.232 68 R C 1.841 178.164 176.300 0.039 0.000 1.117 68 R CA 1.425 57.545 56.100 0.033 0.000 0.981 68 R CB -0.255 30.035 30.300 -0.018 0.000 0.870 68 R HN 0.718 nan 8.270 nan 0.000 0.451 69 N N 1.587 120.288 118.700 0.002 0.000 2.104 69 N HA -0.167 4.577 4.740 0.007 0.000 0.190 69 N C 0.459 176.033 175.510 0.107 0.000 1.024 69 N CA 1.646 54.696 53.050 -0.001 0.000 0.853 69 N CB 0.093 38.537 38.487 -0.071 0.000 1.008 69 N HN 0.310 nan 8.380 nan 0.000 0.424 70 N N -0.118 118.681 118.700 0.165 0.000 2.142 70 N HA 0.049 4.793 4.740 0.007 0.000 0.233 70 N C 0.271 176.048 175.510 0.446 0.000 1.335 70 N CA -0.167 53.091 53.050 0.346 0.000 0.837 70 N CB -0.508 38.052 38.487 0.123 0.000 1.238 70 N HN 0.170 nan 8.380 nan 0.000 0.501 71 L N 0.302 121.687 121.223 0.269 0.000 3.970 71 L HA -0.286 4.059 4.340 0.007 0.000 0.425 71 L C -0.776 176.239 176.870 0.243 0.000 1.162 71 L CA 0.713 55.661 54.840 0.180 0.000 0.968 71 L CB -1.448 40.624 42.059 0.022 0.000 1.896 71 L HN 0.189 nan 8.230 nan 0.000 1.006 72 Y N -0.646 119.698 120.300 0.075 0.000 2.359 72 Y HA 0.238 4.792 4.550 0.007 0.000 0.330 72 Y C 0.789 176.753 175.900 0.107 0.000 1.143 72 Y CA -0.601 57.538 58.100 0.066 0.000 1.318 72 Y CB 0.829 39.326 38.460 0.063 0.000 1.234 72 Y HN -0.225 nan 8.280 nan 0.000 0.522 73 V N 6.446 126.467 119.914 0.178 0.000 2.415 73 V HA -0.050 4.075 4.120 0.007 0.000 0.267 73 V C 0.933 177.254 176.094 0.378 0.000 1.042 73 V CA 0.395 62.837 62.300 0.236 0.000 1.000 73 V CB 0.168 32.114 31.823 0.205 0.000 1.015 73 V HN 0.898 nan 8.190 nan 0.000 0.478 74 M N 3.456 123.251 119.600 0.325 0.000 2.514 74 M HA 0.324 4.809 4.480 0.007 0.000 0.258 74 M C 0.987 177.487 176.300 0.332 0.000 1.119 74 M CA 0.909 56.414 55.300 0.342 0.000 1.111 74 M CB 0.373 33.092 32.600 0.198 0.000 1.390 74 M HN 0.848 nan 8.290 nan 0.000 0.475 75 G N -0.554 108.382 108.800 0.227 0.000 2.343 75 G HA2 0.272 4.237 3.960 0.007 0.000 0.289 75 G HA3 0.272 4.237 3.960 0.007 0.000 0.289 75 G C -2.202 172.814 174.900 0.194 0.000 1.295 75 G CA -0.860 44.281 45.100 0.067 0.000 0.869 75 G HN 0.224 nan 8.290 nan 0.000 0.522 76 Y N -1.259 119.059 120.300 0.031 0.000 2.644 76 Y HA 0.888 5.442 4.550 0.008 0.000 0.338 76 Y C -0.058 175.951 175.900 0.181 0.000 1.119 76 Y CA -1.155 56.994 58.100 0.082 0.000 1.060 76 Y CB 1.418 39.917 38.460 0.064 0.000 1.294 76 Y HN 1.350 nan 8.280 nan 0.000 0.472 77 S N 0.340 116.183 115.700 0.239 0.000 2.548 77 S HA 0.754 5.229 4.470 0.007 0.000 0.286 77 S C -1.815 172.926 174.600 0.235 0.000 1.098 77 S CA -0.686 57.633 58.200 0.199 0.000 0.930 77 S CB 2.308 65.597 63.200 0.147 0.000 1.070 77 S HN 0.896 nan 8.310 nan 0.000 0.480 78 D N -0.577 119.956 120.400 0.221 0.000 2.738 78 D HA 0.507 5.151 4.640 0.007 0.000 0.237 78 D C -3.383 173.019 176.300 0.171 0.000 1.123 78 D CA -2.092 52.014 54.000 0.177 0.000 0.856 78 D CB 0.838 41.743 40.800 0.177 0.000 1.552 78 D HN 0.223 nan 8.370 nan 0.000 0.480 79 P HA 0.158 nan 4.420 nan 0.000 0.260 79 P C -1.117 176.305 177.300 0.203 0.000 1.185 79 P CA 0.080 63.259 63.100 0.133 0.000 0.763 79 P CB -0.007 31.740 31.700 0.078 0.000 0.776 80 F N 2.880 122.847 119.950 0.028 0.000 2.565 80 F HA 0.359 4.890 4.527 0.007 0.000 0.313 80 F C 0.950 176.757 175.800 0.012 0.000 1.091 80 F CA -0.641 57.373 58.000 0.024 0.000 0.915 80 F CB 1.344 40.355 39.000 0.019 0.000 1.208 80 F HN 0.469 nan 8.300 nan 0.000 0.453 81 E N 0.833 120.627 120.200 -0.677 0.000 3.492 81 E HA -0.316 4.039 4.350 0.007 0.000 0.303 81 E C 0.802 177.285 176.600 -0.195 0.000 1.507 81 E CA 2.059 58.165 56.400 -0.489 0.000 2.055 81 E CB -0.886 28.519 29.700 -0.492 0.000 1.950 81 E HN 0.812 nan 8.360 nan 0.000 0.470 82 T N 0.391 114.875 114.554 -0.117 0.000 2.755 82 T HA -0.060 4.295 4.350 0.007 0.000 0.251 82 T C 1.038 175.721 174.700 -0.028 0.000 1.044 82 T CA 1.345 63.407 62.100 -0.063 0.000 1.154 82 T CB -0.196 68.643 68.868 -0.048 0.000 0.866 82 T HN 0.541 nan 8.240 nan 0.000 0.416 83 N N 1.328 120.022 118.700 -0.011 0.000 2.467 83 N HA 0.193 4.938 4.740 0.007 0.000 0.278 83 N C -0.626 174.908 175.510 0.040 0.000 1.306 83 N CA -0.270 52.789 53.050 0.014 0.000 0.905 83 N CB 0.474 38.966 38.487 0.009 0.000 1.236 83 N HN 0.289 nan 8.380 nan 0.000 0.509 84 K N -0.076 120.365 120.400 0.069 0.000 2.221 84 K HA 0.460 4.784 4.320 0.007 0.000 0.243 84 K C -1.115 175.572 176.600 0.144 0.000 0.968 84 K CA -0.716 55.642 56.287 0.118 0.000 0.846 84 K CB 2.484 35.098 32.500 0.191 0.000 1.141 84 K HN 0.136 nan 8.250 nan 0.000 0.434 85 c N 2.202 120.878 118.600 0.128 0.000 2.301 85 c HA 0.420 4.994 4.570 0.007 0.000 0.323 85 c C -0.421 173.727 174.090 0.096 0.000 1.265 85 c CA -0.610 55.791 56.329 0.120 0.000 1.503 85 c CB -0.197 42.374 42.510 0.102 0.000 2.195 85 c HN 0.808 nan 8.230 nan 0.000 0.477 86 R N 4.984 125.506 120.500 0.036 0.000 2.215 86 R HA 0.485 4.829 4.340 0.007 0.000 0.336 86 R C -1.138 175.005 176.300 -0.262 0.000 0.996 86 R CA -0.385 55.579 56.100 -0.226 0.000 0.847 86 R CB 0.566 30.630 30.300 -0.394 0.000 1.127 86 R HN 0.833 nan 8.270 nan 0.000 0.465 87 Y N 1.330 121.422 120.300 -0.347 0.000 2.352 87 Y HA 0.458 5.012 4.550 0.007 0.000 0.326 87 Y C -0.731 174.846 175.900 -0.538 0.000 1.166 87 Y CA -0.875 57.043 58.100 -0.302 0.000 1.182 87 Y CB 1.107 39.462 38.460 -0.175 0.000 1.216 87 Y HN 0.406 nan 8.280 nan 0.000 0.474 88 H N 4.992 123.842 119.070 -0.367 0.000 2.970 88 H HA 0.429 4.990 4.556 0.008 0.000 0.315 88 H C -1.018 174.116 175.328 -0.323 0.000 0.992 88 H CA -0.620 55.137 56.048 -0.486 0.000 1.363 88 H CB 1.507 30.726 29.762 -0.905 0.000 1.532 88 H HN 0.653 nan 8.280 nan 0.000 0.514 89 I N 2.659 123.188 120.570 -0.067 0.000 2.396 89 I HA 0.096 4.270 4.170 0.007 0.000 0.292 89 I C 0.182 176.283 176.117 -0.028 0.000 0.999 89 I CA -0.583 60.720 61.300 0.004 0.000 1.310 89 I CB 0.745 38.791 38.000 0.077 0.000 1.404 89 I HN 0.270 nan 8.210 nan 0.000 0.496 90 F N 3.745 123.714 119.950 0.032 0.000 2.471 90 F HA 0.032 4.563 4.527 0.007 0.000 0.353 90 F C 1.610 177.415 175.800 0.009 0.000 1.113 90 F CA -0.003 58.003 58.000 0.010 0.000 1.262 90 F CB 0.257 39.292 39.000 0.058 0.000 1.146 90 F HN 0.521 nan 8.300 nan 0.000 0.578 91 N N 1.344 120.194 118.700 0.250 0.000 2.334 91 N HA -0.224 4.521 4.740 0.007 0.000 0.187 91 N C 0.802 176.393 175.510 0.135 0.000 1.016 91 N CA 1.551 54.689 53.050 0.147 0.000 0.879 91 N CB -0.137 38.435 38.487 0.143 0.000 0.965 91 N HN 0.607 nan 8.380 nan 0.000 0.438 92 D N -0.624 119.866 120.400 0.151 0.000 2.395 92 D HA 0.054 4.699 4.640 0.007 0.000 0.226 92 D C -0.246 176.114 176.300 0.100 0.000 1.146 92 D CA -0.140 53.917 54.000 0.095 0.000 0.830 92 D CB -0.116 40.713 40.800 0.049 0.000 0.958 92 D HN 0.156 nan 8.370 nan 0.000 0.501 93 I N 1.385 122.031 120.570 0.128 0.000 2.412 93 I HA 0.407 4.581 4.170 0.007 0.000 0.296 93 I C 0.331 176.495 176.117 0.080 0.000 0.987 93 I CA -0.599 60.769 61.300 0.113 0.000 1.180 93 I CB 1.307 39.394 38.000 0.145 0.000 1.340 93 I HN 0.110 nan 8.210 nan 0.000 0.455 94 S N 3.045 118.783 115.700 0.063 0.000 2.625 94 S HA 0.908 5.383 4.470 0.007 0.000 0.271 94 S C -0.094 174.530 174.600 0.040 0.000 1.161 94 S CA -0.111 58.117 58.200 0.047 0.000 0.820 94 S CB 1.962 65.187 63.200 0.041 0.000 1.137 94 S HN 1.348 nan 8.310 nan 0.000 0.470 95 G N 1.241 110.060 108.800 0.031 0.000 2.539 95 G HA2 -0.267 3.697 3.960 0.007 0.000 0.256 95 G HA3 -0.267 3.697 3.960 0.007 0.000 0.256 95 G C 0.752 175.667 174.900 0.026 0.000 1.233 95 G CA 0.527 45.642 45.100 0.025 0.000 0.936 95 G HN 1.551 nan 8.290 nan 0.000 0.571 96 T N 0.979 115.549 114.554 0.027 0.000 2.699 96 T HA -0.106 4.248 4.350 0.007 0.000 0.268 96 T C 2.017 176.743 174.700 0.043 0.000 1.036 96 T CA 2.217 64.335 62.100 0.030 0.000 1.147 96 T CB -0.382 68.507 68.868 0.034 0.000 0.862 96 T HN 0.576 nan 8.240 nan 0.000 0.446 97 E N 0.784 121.023 120.200 0.064 0.000 2.086 97 E HA -0.219 4.136 4.350 0.007 0.000 0.200 97 E C 2.569 179.188 176.600 0.032 0.000 1.012 97 E CA 1.193 57.646 56.400 0.088 0.000 0.812 97 E CB -0.183 29.579 29.700 0.103 0.000 0.743 97 E HN 0.457 nan 8.360 nan 0.000 0.453 98 R N 0.259 120.774 120.500 0.024 0.000 2.081 98 R HA -0.124 4.220 4.340 0.007 0.000 0.235 98 R C 2.490 178.765 176.300 -0.041 0.000 1.131 98 R CA 0.943 57.046 56.100 0.005 0.000 0.960 98 R CB -0.124 30.189 30.300 0.023 0.000 0.856 98 R HN 0.173 nan 8.270 nan 0.000 0.436 99 Q N 0.630 120.407 119.800 -0.039 0.000 2.124 99 Q HA -0.159 4.186 4.340 0.007 0.000 0.202 99 Q C 1.306 177.243 176.000 -0.105 0.000 0.977 99 Q CA 1.534 57.294 55.803 -0.072 0.000 0.850 99 Q CB -0.068 28.646 28.738 -0.040 0.000 0.901 99 Q HN 0.293 nan 8.270 nan 0.000 0.429 100 D N -0.538 119.817 120.400 -0.076 0.000 2.144 100 D HA -0.117 4.527 4.640 0.007 0.000 0.199 100 D C 1.975 178.125 176.300 -0.249 0.000 0.984 100 D CA 0.776 54.705 54.000 -0.118 0.000 0.834 100 D CB 0.002 40.782 40.800 -0.033 0.000 0.955 100 D HN 0.034 nan 8.370 nan 0.000 0.465 101 V N 0.679 120.453 119.914 -0.234 0.000 2.307 101 V HA -0.219 3.905 4.120 0.007 0.000 0.245 101 V C 2.365 178.291 176.094 -0.280 0.000 1.045 101 V CA 1.781 63.938 62.300 -0.239 0.000 1.024 101 V CB -0.499 31.251 31.823 -0.122 0.000 0.651 101 V HN 0.247 nan 8.190 nan 0.000 0.449 102 E N 0.186 120.153 120.200 -0.389 0.000 2.033 102 E HA -0.278 4.077 4.350 0.007 0.000 0.199 102 E C 2.289 178.632 176.600 -0.428 0.000 1.011 102 E CA 2.188 58.171 56.400 -0.696 0.000 0.815 102 E CB -0.313 28.972 29.700 -0.692 0.000 0.755 102 E HN 0.522 nan 8.360 nan 0.000 0.451 103 T N -0.307 114.084 114.554 -0.271 0.000 2.720 103 T HA -0.133 4.222 4.350 0.007 0.000 0.268 103 T C 1.766 176.387 174.700 -0.131 0.000 1.037 103 T CA 1.906 63.904 62.100 -0.170 0.000 1.144 103 T CB -0.300 68.498 68.868 -0.117 0.000 0.864 103 T HN 0.290 nan 8.240 nan 0.000 0.444 104 T N 1.468 115.933 114.554 -0.149 0.000 2.939 104 T HA 0.232 4.587 4.350 0.007 0.000 0.254 104 T C 1.981 176.632 174.700 -0.083 0.000 1.041 104 T CA 0.435 62.471 62.100 -0.106 0.000 1.142 104 T CB -0.160 68.609 68.868 -0.164 0.000 0.874 104 T HN 0.209 nan 8.240 nan 0.000 0.452 105 L N 0.303 121.464 121.223 -0.103 0.000 2.044 105 L HA 0.050 4.394 4.340 0.007 0.000 0.205 105 L C 0.669 177.527 176.870 -0.020 0.000 1.075 105 L CA 0.680 55.496 54.840 -0.039 0.000 0.747 105 L CB -0.039 42.010 42.059 -0.017 0.000 0.903 105 L HN 0.256 nan 8.230 nan 0.000 0.435 106 c N 0.917 119.478 118.600 -0.065 0.000 2.439 106 c HA 0.257 4.832 4.570 0.007 0.000 0.298 106 c C -0.915 173.146 174.090 -0.048 0.000 1.094 106 c CA -1.096 55.218 56.329 -0.025 0.000 1.609 106 c CB 0.164 42.683 42.510 0.014 0.000 1.723 106 c HN 0.260 nan 8.230 nan 0.000 0.423 107 P HA -0.124 nan 4.420 nan 0.000 0.234 107 P C 0.034 177.321 177.300 -0.021 0.000 1.167 107 P CA 1.160 64.243 63.100 -0.029 0.000 0.763 107 P CB 0.080 31.774 31.700 -0.011 0.000 0.835 108 N N 0.190 118.883 118.700 -0.011 0.000 2.621 108 N HA 0.393 5.137 4.740 0.007 0.000 0.237 108 N C -0.281 175.229 175.510 0.001 0.000 0.997 108 N CA -0.522 52.528 53.050 -0.001 0.000 0.918 108 N CB 0.576 39.069 38.487 0.011 0.000 1.122 108 N HN -0.111 nan 8.380 nan 0.000 0.510 109 A N 3.075 125.890 122.820 -0.008 0.000 2.448 109 A HA 0.133 4.457 4.320 0.007 0.000 0.239 109 A C 1.005 178.594 177.584 0.010 0.000 1.080 109 A CA 0.035 52.071 52.037 -0.003 0.000 0.779 109 A CB 0.149 19.143 19.000 -0.010 0.000 1.026 109 A HN 1.013 nan 8.150 nan 0.000 0.499 110 N N -1.282 117.428 118.700 0.017 0.000 2.825 110 N HA -0.223 4.522 4.740 0.007 0.000 0.206 110 N C 0.887 176.414 175.510 0.029 0.000 1.057 110 N CA 2.059 55.120 53.050 0.020 0.000 1.343 110 N CB -1.458 37.037 38.487 0.013 0.000 0.942 110 N HN 1.210 nan 8.380 nan 0.000 0.562 111 S N 0.466 116.186 115.700 0.034 0.000 2.602 111 S HA 0.221 4.695 4.470 0.007 0.000 0.240 111 S C 0.449 175.091 174.600 0.069 0.000 0.992 111 S CA -0.640 57.589 58.200 0.047 0.000 0.971 111 S CB 0.484 63.709 63.200 0.042 0.000 0.855 111 S HN 0.453 nan 8.310 nan 0.000 0.481 112 R N 0.097 120.645 120.500 0.080 0.000 2.720 112 R HA 0.842 5.186 4.340 0.007 0.000 0.272 112 R C -1.334 175.031 176.300 0.108 0.000 0.991 112 R CA -0.814 55.363 56.100 0.129 0.000 1.010 112 R CB 1.278 31.685 30.300 0.178 0.000 1.141 112 R HN 0.058 nan 8.270 nan 0.000 0.494 113 V N 0.705 120.635 119.914 0.027 0.000 2.925 113 V HA 0.338 4.462 4.120 0.007 0.000 0.311 113 V C -0.443 175.293 176.094 -0.596 0.000 1.104 113 V CA -0.955 61.234 62.300 -0.185 0.000 0.954 113 V CB 2.429 34.147 31.823 -0.175 0.000 1.022 113 V HN 0.915 nan 8.190 nan 0.000 0.427 114 S N 2.474 117.771 115.700 -0.672 0.000 2.578 114 S HA 0.671 5.145 4.470 0.007 0.000 0.283 114 S C -0.444 173.734 174.600 -0.704 0.000 1.195 114 S CA -0.630 56.998 58.200 -0.954 0.000 1.050 114 S CB 1.001 63.843 63.200 -0.598 0.000 1.012 114 S HN 0.673 nan 8.310 nan 0.000 0.511 115 K N 2.578 122.517 120.400 -0.768 0.000 2.729 115 K HA 0.212 4.536 4.320 0.007 0.000 0.269 115 K C -1.242 175.087 176.600 -0.451 0.000 1.065 115 K CA -0.269 55.689 56.287 -0.549 0.000 1.000 115 K CB 0.521 32.669 32.500 -0.587 0.000 1.283 115 K HN 0.705 nan 8.250 nan 0.000 0.491 116 N N 2.619 121.146 118.700 -0.290 0.000 2.424 116 N HA 0.262 5.006 4.740 0.007 0.000 0.257 116 N C -0.355 175.050 175.510 -0.174 0.000 1.250 116 N CA -0.251 52.678 53.050 -0.202 0.000 0.946 116 N CB 0.935 39.340 38.487 -0.138 0.000 1.175 116 N HN 0.354 nan 8.380 nan 0.000 0.477 117 I N 1.770 122.209 120.570 -0.219 0.000 2.307 117 I HA 0.116 4.290 4.170 0.007 0.000 0.287 117 I C 0.189 176.083 176.117 -0.371 0.000 1.054 117 I CA -0.382 60.674 61.300 -0.408 0.000 1.218 117 I CB 0.525 38.165 38.000 -0.600 0.000 1.398 117 I HN 0.413 nan 8.210 nan 0.000 0.475 118 N N 7.402 125.931 118.700 -0.285 0.000 2.581 118 N HA 0.081 4.826 4.740 0.007 0.000 0.230 118 N C -0.809 174.778 175.510 0.129 0.000 1.310 118 N CA 0.411 53.436 53.050 -0.041 0.000 0.886 118 N CB -0.390 38.120 38.487 0.038 0.000 1.205 118 N HN 0.483 nan 8.380 nan 0.000 0.488 119 F N -1.819 118.238 119.950 0.177 0.000 2.713 119 F HA 0.364 4.895 4.527 0.007 0.000 0.311 119 F C -0.467 175.486 175.800 0.255 0.000 1.141 119 F CA -1.789 56.319 58.000 0.179 0.000 0.939 119 F CB 0.652 39.752 39.000 0.167 0.000 1.325 119 F HN -0.177 nan 8.300 nan 0.000 0.453 120 D N -0.027 120.601 120.400 0.379 0.000 2.387 120 D HA 0.206 4.851 4.640 0.007 0.000 0.251 120 D C 0.608 176.859 176.300 -0.082 0.000 1.141 120 D CA -0.004 54.083 54.000 0.145 0.000 0.987 120 D CB 1.822 42.658 40.800 0.061 0.000 1.116 120 D HN 0.698 nan 8.370 nan 0.000 0.491 121 S N -0.245 115.063 115.700 -0.653 0.000 2.607 121 S HA -0.041 4.433 4.470 0.007 0.000 0.224 121 S C 0.944 175.273 174.600 -0.450 0.000 0.969 121 S CA -0.281 57.315 58.200 -1.007 0.000 0.927 121 S CB -0.197 62.210 63.200 -1.321 0.000 0.772 121 S HN 0.329 nan 8.310 nan 0.000 0.533 122 R N 0.458 120.820 120.500 -0.229 0.000 2.543 122 R HA 0.160 4.504 4.340 0.007 0.000 0.277 122 R C 0.453 176.705 176.300 -0.080 0.000 1.074 122 R CA -0.242 55.761 56.100 -0.163 0.000 1.076 122 R CB 0.139 30.413 30.300 -0.043 0.000 0.993 122 R HN 0.243 nan 8.270 nan 0.000 0.459 123 Y N 2.850 123.131 120.300 -0.032 0.000 2.151 123 Y HA -0.147 4.407 4.550 0.007 0.000 0.284 123 Y C -0.598 175.289 175.900 -0.021 0.000 1.166 123 Y CA 1.454 59.538 58.100 -0.027 0.000 1.163 123 Y CB -1.455 36.992 38.460 -0.022 0.000 0.974 123 Y HN 0.589 nan 8.280 nan 0.000 0.511 124 P HA -0.120 nan 4.420 nan 0.000 0.218 124 P C 1.501 178.820 177.300 0.031 0.000 1.148 124 P CA 2.409 65.549 63.100 0.067 0.000 0.822 124 P CB -0.057 31.678 31.700 0.057 0.000 0.784 125 T N -0.481 114.090 114.554 0.028 0.000 2.732 125 T HA -0.059 4.295 4.350 0.007 0.000 0.261 125 T C 1.797 176.448 174.700 -0.081 0.000 1.040 125 T CA 0.946 63.041 62.100 -0.008 0.000 1.145 125 T CB -1.027 67.865 68.868 0.039 0.000 0.866 125 T HN 0.040 nan 8.240 nan 0.000 0.427 126 L N 0.854 122.062 121.223 -0.025 0.000 2.012 126 L HA -0.165 4.180 4.340 0.007 0.000 0.210 126 L C 2.799 179.637 176.870 -0.053 0.000 1.073 126 L CA 1.660 56.474 54.840 -0.042 0.000 0.748 126 L CB -0.695 41.428 42.059 0.106 0.000 0.891 126 L HN 0.364 nan 8.230 nan 0.000 0.431 127 E N -0.660 119.539 120.200 -0.003 0.000 2.118 127 E HA -0.221 4.133 4.350 0.007 0.000 0.195 127 E C 2.356 178.928 176.600 -0.046 0.000 0.992 127 E CA 1.455 57.844 56.400 -0.019 0.000 0.804 127 E CB -0.087 29.610 29.700 -0.005 0.000 0.741 127 E HN 0.263 nan 8.360 nan 0.000 0.458 128 S N -0.109 115.555 115.700 -0.059 0.000 2.368 128 S HA -0.105 4.370 4.470 0.007 0.000 0.224 128 S C 1.675 176.217 174.600 -0.098 0.000 1.029 128 S CA 0.937 59.098 58.200 -0.064 0.000 0.988 128 S CB 0.100 63.266 63.200 -0.056 0.000 0.838 128 S HN 0.085 nan 8.310 nan 0.000 0.462 129 K N 1.514 121.804 120.400 -0.184 0.000 2.167 129 K HA 0.229 4.553 4.320 0.007 0.000 0.203 129 K C 2.086 178.615 176.600 -0.118 0.000 1.052 129 K CA 0.968 57.128 56.287 -0.212 0.000 0.956 129 K CB -0.914 31.286 32.500 -0.501 0.000 0.735 129 K HN 0.356 nan 8.250 nan 0.000 0.451 130 A N 0.928 123.689 122.820 -0.098 0.000 2.070 130 A HA 0.032 4.357 4.320 0.007 0.000 0.220 130 A C 1.503 179.069 177.584 -0.031 0.000 1.159 130 A CA 1.570 53.581 52.037 -0.044 0.000 0.656 130 A CB -0.730 18.250 19.000 -0.034 0.000 0.800 130 A HN 0.425 nan 8.150 nan 0.000 0.453 131 G N -1.974 106.803 108.800 -0.038 0.000 2.182 131 G HA2 -0.104 3.861 3.960 0.007 0.000 0.248 131 G HA3 -0.104 3.861 3.960 0.007 0.000 0.248 131 G C 0.076 174.962 174.900 -0.023 0.000 1.042 131 G CA 0.360 45.445 45.100 -0.026 0.000 0.775 131 G HN 1.052 nan 8.290 nan 0.000 0.501 132 V N -0.886 119.012 119.914 -0.027 0.000 3.019 132 V HA 0.612 4.736 4.120 0.007 0.000 0.317 132 V C 1.424 177.503 176.094 -0.024 0.000 1.094 132 V CA -0.135 62.149 62.300 -0.026 0.000 1.000 132 V CB 1.695 33.498 31.823 -0.032 0.000 1.060 132 V HN 0.277 nan 8.190 nan 0.000 0.443 133 K N 0.796 121.182 120.400 -0.023 0.000 2.067 133 K HA 0.154 4.479 4.320 0.007 0.000 0.203 133 K C 0.471 177.056 176.600 -0.025 0.000 1.048 133 K CA 0.960 57.235 56.287 -0.020 0.000 0.954 133 K CB 0.168 32.657 32.500 -0.018 0.000 0.737 133 K HN 0.521 nan 8.250 nan 0.000 0.444 134 S N 0.414 116.093 115.700 -0.036 0.000 2.549 134 S HA 0.235 4.710 4.470 0.007 0.000 0.280 134 S C -1.239 173.318 174.600 -0.071 0.000 1.109 134 S CA -1.093 57.077 58.200 -0.051 0.000 0.905 134 S CB 1.417 64.589 63.200 -0.048 0.000 1.081 134 S HN 0.285 nan 8.310 nan 0.000 0.477 135 R N 2.346 122.784 120.500 -0.104 0.000 2.404 135 R HA 0.423 4.767 4.340 0.007 0.000 0.315 135 R C 0.133 176.353 176.300 -0.133 0.000 1.032 135 R CA 0.923 56.941 56.100 -0.136 0.000 0.992 135 R CB -0.214 29.954 30.300 -0.220 0.000 0.959 135 R HN 1.061 nan 8.270 nan 0.000 0.428 136 S N 1.638 117.270 115.700 -0.113 0.000 2.832 136 S HA -0.153 4.321 4.470 0.007 0.000 0.169 136 S C 0.858 175.412 174.600 -0.077 0.000 0.687 136 S CA -0.185 57.960 58.200 -0.091 0.000 1.185 136 S CB -0.923 62.239 63.200 -0.063 0.000 0.769 136 S HN 0.657 nan 8.310 nan 0.000 0.574 137 Q N 1.250 121.009 119.800 -0.068 0.000 2.403 137 Q HA 0.459 4.803 4.340 0.007 0.000 0.203 137 Q C 0.167 176.128 176.000 -0.065 0.000 0.932 137 Q CA 0.840 56.610 55.803 -0.056 0.000 0.945 137 Q CB 1.175 29.887 28.738 -0.044 0.000 1.045 137 Q HN 0.584 nan 8.270 nan 0.000 0.511 138 V N 0.345 120.207 119.914 -0.088 0.000 2.487 138 V HA 0.267 4.392 4.120 0.007 0.000 0.298 138 V C -1.071 174.935 176.094 -0.145 0.000 1.028 138 V CA -0.744 61.498 62.300 -0.095 0.000 0.860 138 V CB 1.797 33.573 31.823 -0.078 0.000 0.991 138 V HN 0.103 nan 8.190 nan 0.000 0.427 139 Q N 4.570 124.280 119.800 -0.150 0.000 2.306 139 Q HA 0.489 4.833 4.340 0.007 0.000 0.241 139 Q C -1.194 174.636 176.000 -0.284 0.000 0.948 139 Q CA -0.593 55.074 55.803 -0.228 0.000 0.886 139 Q CB 1.720 30.364 28.738 -0.158 0.000 1.227 139 Q HN 0.601 nan 8.270 nan 0.000 0.457 140 L N 0.182 121.103 121.223 -0.503 0.000 2.304 140 L HA 0.849 5.194 4.340 0.007 0.000 0.268 140 L C 0.252 176.905 176.870 -0.363 0.000 1.010 140 L CA -0.033 54.522 54.840 -0.476 0.000 0.813 140 L CB 1.874 43.496 42.059 -0.729 0.000 1.315 140 L HN 0.852 nan 8.230 nan 0.000 0.445 141 G N -0.109 108.586 108.800 -0.174 0.000 2.352 141 G HA2 0.217 4.181 3.960 0.007 0.000 0.305 141 G HA3 0.217 4.181 3.960 0.007 0.000 0.305 141 G C 0.068 174.894 174.900 -0.124 0.000 1.537 141 G CA -0.775 44.276 45.100 -0.082 0.000 0.959 141 G HN 0.296 nan 8.290 nan 0.000 0.668 142 I N 0.524 120.960 120.570 -0.224 0.000 2.142 142 I HA -0.165 4.009 4.170 0.007 0.000 0.240 142 I C 2.947 178.975 176.117 -0.148 0.000 1.078 142 I CA 1.871 63.030 61.300 -0.234 0.000 1.343 142 I CB -0.997 36.687 38.000 -0.526 0.000 1.046 142 I HN 0.665 nan 8.210 nan 0.000 0.405 143 Q N 0.513 120.223 119.800 -0.150 0.000 2.112 143 Q HA -0.148 4.196 4.340 0.007 0.000 0.206 143 Q C 2.223 178.182 176.000 -0.067 0.000 0.987 143 Q CA 1.518 57.264 55.803 -0.096 0.000 0.858 143 Q CB -0.395 28.293 28.738 -0.083 0.000 0.905 143 Q HN 0.517 nan 8.270 nan 0.000 0.420 144 I N -0.363 120.166 120.570 -0.069 0.000 2.286 144 I HA -0.235 3.939 4.170 0.007 0.000 0.248 144 I C 1.959 178.063 176.117 -0.022 0.000 1.115 144 I CA 0.539 61.809 61.300 -0.051 0.000 1.392 144 I CB -0.263 37.694 38.000 -0.073 0.000 1.065 144 I HN 0.230 nan 8.210 nan 0.000 0.418 145 L N 1.229 122.443 121.223 -0.015 0.000 2.017 145 L HA -0.262 4.082 4.340 0.007 0.000 0.208 145 L C 1.989 178.887 176.870 0.047 0.000 1.073 145 L CA 2.094 56.959 54.840 0.042 0.000 0.745 145 L CB -0.779 41.312 42.059 0.054 0.000 0.894 145 L HN 0.178 nan 8.230 nan 0.000 0.432 146 D N -1.204 119.195 120.400 -0.002 0.000 2.092 146 D HA -0.186 4.458 4.640 0.007 0.000 0.193 146 D C 2.227 178.505 176.300 -0.037 0.000 0.994 146 D CA 1.653 55.638 54.000 -0.025 0.000 0.828 146 D CB -0.012 40.761 40.800 -0.045 0.000 0.963 146 D HN 0.520 nan 8.370 nan 0.000 0.450 147 S N -0.523 115.155 115.700 -0.036 0.000 2.399 147 S HA -0.151 4.324 4.470 0.007 0.000 0.231 147 S C 1.819 176.387 174.600 -0.053 0.000 1.022 147 S CA 1.105 59.279 58.200 -0.043 0.000 0.983 147 S CB -0.652 62.526 63.200 -0.036 0.000 0.803 147 S HN 0.284 nan 8.310 nan 0.000 0.480 148 N N 1.649 120.337 118.700 -0.020 0.000 2.084 148 N HA 0.093 4.837 4.740 0.007 0.000 0.190 148 N C 1.636 177.032 175.510 -0.190 0.000 1.030 148 N CA 1.390 54.432 53.050 -0.013 0.000 0.849 148 N CB -0.464 38.132 38.487 0.181 0.000 1.012 148 N HN 0.336 nan 8.380 nan 0.000 0.423 149 I N 0.344 120.803 120.570 -0.185 0.000 2.185 149 I HA -0.271 3.903 4.170 0.007 0.000 0.246 149 I C 2.380 178.316 176.117 -0.301 0.000 1.088 149 I CA 1.417 62.504 61.300 -0.356 0.000 1.347 149 I CB -0.721 37.185 38.000 -0.155 0.000 1.041 149 I HN 0.286 nan 8.210 nan 0.000 0.415 150 G N 0.484 109.179 108.800 -0.175 0.000 2.432 150 G HA2 -0.250 3.714 3.960 0.007 0.000 0.219 150 G HA3 -0.250 3.714 3.960 0.007 0.000 0.219 150 G C 1.671 176.485 174.900 -0.142 0.000 1.135 150 G CA 0.621 45.642 45.100 -0.131 0.000 0.767 150 G HN 0.284 nan 8.290 nan 0.000 0.550 151 K N -0.425 119.874 120.400 -0.169 0.000 2.432 151 K HA 0.177 4.501 4.320 0.007 0.000 0.196 151 K C 1.871 178.313 176.600 -0.263 0.000 1.038 151 K CA 0.352 56.547 56.287 -0.154 0.000 0.986 151 K CB 0.138 32.567 32.500 -0.118 0.000 0.782 151 K HN 0.290 nan 8.250 nan 0.000 0.485 152 I N -1.454 118.852 120.570 -0.440 0.000 3.443 152 I HA 0.024 4.198 4.170 0.007 0.000 0.277 152 I C 0.708 176.598 176.117 -0.379 0.000 1.169 152 I CA 0.166 61.051 61.300 -0.692 0.000 1.419 152 I CB -0.763 36.614 38.000 -1.038 0.000 1.331 152 I HN -0.167 nan 8.210 nan 0.000 0.458 153 S N 1.643 117.164 115.700 -0.297 0.000 2.629 153 S HA 0.202 4.676 4.470 0.007 0.000 0.302 153 S C 1.358 175.959 174.600 0.002 0.000 1.244 153 S CA 0.895 59.025 58.200 -0.118 0.000 1.098 153 S CB -0.455 62.664 63.200 -0.134 0.000 0.858 153 S HN 0.746 nan 8.310 nan 0.000 0.502 154 G N 2.767 111.642 108.800 0.125 0.000 2.187 154 G HA2 -0.238 3.726 3.960 0.007 0.000 0.261 154 G HA3 -0.238 3.726 3.960 0.007 0.000 0.261 154 G C 0.230 175.283 174.900 0.255 0.000 1.000 154 G CA 0.478 45.711 45.100 0.223 0.000 0.718 154 G HN 1.752 nan 8.290 nan 0.000 0.519 155 V N -1.840 118.231 119.914 0.263 0.000 2.472 155 V HA 0.738 4.863 4.120 0.007 0.000 0.290 155 V C 1.517 177.870 176.094 0.432 0.000 1.037 155 V CA 0.175 62.642 62.300 0.278 0.000 0.908 155 V CB 1.657 33.594 31.823 0.191 0.000 0.985 155 V HN 0.313 nan 8.190 nan 0.000 0.454 156 M N 3.947 123.753 119.600 0.342 0.000 2.108 156 M HA -0.021 4.463 4.480 0.007 0.000 0.261 156 M C 0.573 176.950 176.300 0.128 0.000 1.066 156 M CA 1.908 57.389 55.300 0.302 0.000 1.107 156 M CB 0.103 32.819 32.600 0.193 0.000 1.356 156 M HN 0.831 nan 8.290 nan 0.000 0.406 157 S N -1.436 114.331 115.700 0.111 0.000 2.540 157 S HA 0.482 4.957 4.470 0.007 0.000 0.275 157 S C -0.712 173.950 174.600 0.103 0.000 1.123 157 S CA -0.805 57.368 58.200 -0.044 0.000 0.907 157 S CB 1.588 64.772 63.200 -0.026 0.000 1.081 157 S HN 0.431 nan 8.310 nan 0.000 0.476 158 F N -0.996 118.982 119.950 0.047 0.000 3.021 158 F HA 0.522 5.054 4.527 0.008 0.000 0.376 158 F C 0.259 176.092 175.800 0.055 0.000 1.075 158 F CA -0.436 57.591 58.000 0.045 0.000 1.073 158 F CB -0.427 38.596 39.000 0.039 0.000 1.243 158 F HN 0.582 nan 8.300 nan 0.000 0.540 159 T N 1.451 116.078 114.554 0.123 0.000 0.541 159 T HA -0.193 4.161 4.350 0.007 0.000 0.774 159 T C 0.788 175.639 174.700 0.252 0.000 0.992 159 T CA 0.728 62.913 62.100 0.141 0.000 4.077 159 T CB -0.185 68.757 68.868 0.124 0.000 2.303 159 T HN 0.640 nan 8.240 nan 0.000 0.398 160 E N 1.356 121.683 120.200 0.212 0.000 2.150 160 E HA -0.122 4.232 4.350 0.007 0.000 0.193 160 E C 2.189 178.916 176.600 0.211 0.000 0.985 160 E CA 1.040 57.624 56.400 0.306 0.000 0.814 160 E CB 0.001 29.858 29.700 0.262 0.000 0.752 160 E HN 0.436 nan 8.360 nan 0.000 0.466 161 K N 0.497 120.974 120.400 0.129 0.000 2.057 161 K HA -0.107 4.218 4.320 0.007 0.000 0.206 161 K C 2.001 178.669 176.600 0.113 0.000 1.050 161 K CA 1.425 57.758 56.287 0.076 0.000 0.935 161 K CB 0.032 32.564 32.500 0.053 0.000 0.715 161 K HN 0.062 nan 8.250 nan 0.000 0.439 162 T N 0.772 115.419 114.554 0.155 0.000 2.777 162 T HA -0.148 4.207 4.350 0.007 0.000 0.266 162 T C 1.707 176.515 174.700 0.181 0.000 1.040 162 T CA 1.425 63.612 62.100 0.144 0.000 1.141 162 T CB -0.099 68.862 68.868 0.155 0.000 0.868 162 T HN 0.414 nan 8.240 nan 0.000 0.444 163 E N 0.834 121.219 120.200 0.309 0.000 2.072 163 E HA -0.025 4.330 4.350 0.007 0.000 0.190 163 E C 2.434 179.262 176.600 0.380 0.000 0.982 163 E CA 0.778 57.401 56.400 0.371 0.000 0.803 163 E CB -0.181 29.879 29.700 0.600 0.000 0.755 163 E HN 0.459 nan 8.360 nan 0.000 0.453 164 A N 1.047 124.073 122.820 0.343 0.000 1.902 164 A HA -0.226 4.099 4.320 0.007 0.000 0.217 164 A C 1.927 179.579 177.584 0.114 0.000 1.181 164 A CA 1.600 53.755 52.037 0.197 0.000 0.623 164 A CB -0.496 18.464 19.000 -0.067 0.000 0.818 164 A HN 0.297 nan 8.150 nan 0.000 0.443 165 E N -1.320 118.935 120.200 0.091 0.000 2.058 165 E HA -0.202 4.152 4.350 0.007 0.000 0.194 165 E C 1.762 178.390 176.600 0.047 0.000 0.997 165 E CA 1.435 57.866 56.400 0.051 0.000 0.801 165 E CB -0.298 29.431 29.700 0.048 0.000 0.746 165 E HN 0.689 nan 8.360 nan 0.000 0.450 166 F N 1.276 121.200 119.950 -0.045 0.000 2.095 166 F HA -0.229 4.302 4.527 0.007 0.000 0.298 166 F C 1.891 177.644 175.800 -0.079 0.000 1.104 166 F CA 1.101 59.035 58.000 -0.110 0.000 1.232 166 F CB -0.310 38.552 39.000 -0.230 0.000 0.987 166 F HN -0.010 nan 8.300 nan 0.000 0.475 167 L N 0.221 121.219 121.223 -0.375 0.000 2.093 167 L HA -0.152 4.192 4.340 0.007 0.000 0.208 167 L C 2.436 179.206 176.870 -0.166 0.000 1.085 167 L CA 1.444 56.077 54.840 -0.345 0.000 0.755 167 L CB -1.408 40.691 42.059 0.067 0.000 0.904 167 L HN 0.258 nan 8.230 nan 0.000 0.435 168 L N -1.888 119.306 121.223 -0.048 0.000 2.046 168 L HA -0.198 4.146 4.340 0.007 0.000 0.208 168 L C 2.404 179.246 176.870 -0.047 0.000 1.077 168 L CA 0.643 55.494 54.840 0.017 0.000 0.747 168 L CB -0.427 41.641 42.059 0.016 0.000 0.896 168 L HN 0.048 nan 8.230 nan 0.000 0.432 169 V N -0.218 119.624 119.914 -0.119 0.000 2.307 169 V HA -0.268 3.856 4.120 0.007 0.000 0.245 169 V C 2.688 178.701 176.094 -0.135 0.000 1.045 169 V CA 1.789 64.015 62.300 -0.123 0.000 1.024 169 V CB -0.912 30.848 31.823 -0.106 0.000 0.651 169 V HN 0.475 nan 8.190 nan 0.000 0.449 170 A N -0.045 122.600 122.820 -0.291 0.000 1.873 170 A HA -0.144 4.181 4.320 0.007 0.000 0.215 170 A C 2.190 179.706 177.584 -0.113 0.000 1.186 170 A CA 1.821 53.700 52.037 -0.263 0.000 0.616 170 A CB -0.546 18.072 19.000 -0.638 0.000 0.823 170 A HN 0.487 nan 8.150 nan 0.000 0.442 171 I N -0.482 120.028 120.570 -0.100 0.000 2.226 171 I HA -0.313 3.862 4.170 0.007 0.000 0.245 171 I C 2.760 178.897 176.117 0.034 0.000 1.100 171 I CA 1.488 62.772 61.300 -0.027 0.000 1.374 171 I CB -0.383 37.601 38.000 -0.027 0.000 1.057 171 I HN 0.450 nan 8.210 nan 0.000 0.413 172 Q N -0.092 119.746 119.800 0.064 0.000 2.167 172 Q HA -0.122 4.222 4.340 0.007 0.000 0.202 172 Q C 2.186 178.245 176.000 0.099 0.000 0.970 172 Q CA 1.283 57.136 55.803 0.083 0.000 0.855 172 Q CB -0.004 28.755 28.738 0.035 0.000 0.911 172 Q HN 0.546 nan 8.270 nan 0.000 0.438 173 M N -0.839 118.818 119.600 0.095 0.000 2.514 173 M HA -0.034 4.451 4.480 0.007 0.000 0.258 173 M C 1.449 177.884 176.300 0.225 0.000 1.119 173 M CA 0.473 55.885 55.300 0.185 0.000 1.111 173 M CB 0.659 33.362 32.600 0.173 0.000 1.390 173 M HN 0.027 nan 8.290 nan 0.000 0.475 174 V N -1.734 118.264 119.914 0.140 0.000 2.868 174 V HA 0.010 4.134 4.120 0.007 0.000 0.227 174 V C 2.027 178.126 176.094 0.009 0.000 1.136 174 V CA 1.038 63.416 62.300 0.130 0.000 1.206 174 V CB -0.151 31.776 31.823 0.173 0.000 0.997 174 V HN 0.230 nan 8.190 nan 0.000 0.505 175 S N 0.228 115.922 115.700 -0.010 0.000 2.348 175 S HA -0.178 4.296 4.470 0.007 0.000 0.221 175 S C 1.914 176.444 174.600 -0.117 0.000 1.033 175 S CA 1.551 59.702 58.200 -0.082 0.000 1.010 175 S CB -0.309 62.831 63.200 -0.100 0.000 0.891 175 S HN 0.547 nan 8.310 nan 0.000 0.442 176 E N 1.705 121.885 120.200 -0.032 0.000 2.077 176 E HA -0.032 4.323 4.350 0.007 0.000 0.193 176 E C 2.354 179.014 176.600 0.101 0.000 0.989 176 E CA 1.092 57.519 56.400 0.044 0.000 0.800 176 E CB -0.619 29.169 29.700 0.147 0.000 0.746 176 E HN 0.492 nan 8.360 nan 0.000 0.452 177 A N 1.528 124.405 122.820 0.095 0.000 1.972 177 A HA -0.078 4.246 4.320 0.007 0.000 0.219 177 A C 2.403 179.974 177.584 -0.021 0.000 1.169 177 A CA 1.949 54.048 52.037 0.103 0.000 0.635 177 A CB -0.484 18.612 19.000 0.160 0.000 0.810 177 A HN 0.262 nan 8.150 nan 0.000 0.446 178 A N -0.268 122.477 122.820 -0.126 0.000 1.969 178 A HA -0.110 4.214 4.320 0.007 0.000 0.218 178 A C 2.247 179.712 177.584 -0.198 0.000 1.169 178 A CA 1.346 53.266 52.037 -0.195 0.000 0.635 178 A CB -0.366 18.495 19.000 -0.231 0.000 0.810 178 A HN 0.567 nan 8.150 nan 0.000 0.445 179 R N -1.774 118.547 120.500 -0.297 0.000 2.062 179 R HA 0.047 4.392 4.340 0.007 0.000 0.229 179 R C -0.524 175.422 176.300 -0.591 0.000 1.128 179 R CA 0.697 56.457 56.100 -0.567 0.000 0.960 179 R CB -0.147 29.477 30.300 -1.128 0.000 0.855 179 R HN 0.473 nan 8.270 nan 0.000 0.432 180 F N 0.683 120.620 119.950 -0.022 0.000 2.402 180 F HA 0.267 4.797 4.527 0.006 0.000 0.355 180 F C 1.040 176.891 175.800 0.084 0.000 1.123 180 F CA -0.890 57.157 58.000 0.078 0.000 1.021 180 F CB 1.649 40.729 39.000 0.132 0.000 1.160 180 F HN -0.348 nan 8.300 nan 0.000 0.451 181 K N 2.148 122.700 120.400 0.253 0.000 2.152 181 K HA -0.222 4.103 4.320 0.007 0.000 0.206 181 K C 1.867 178.589 176.600 0.204 0.000 1.048 181 K CA 1.472 57.862 56.287 0.170 0.000 0.933 181 K CB -0.523 32.066 32.500 0.150 0.000 0.721 181 K HN 0.680 nan 8.250 nan 0.000 0.447 182 Y N 0.451 120.862 120.300 0.186 0.000 2.145 182 Y HA -0.149 4.405 4.550 0.006 0.000 0.286 182 Y C 1.603 177.565 175.900 0.104 0.000 1.145 182 Y CA 1.840 60.011 58.100 0.118 0.000 1.148 182 Y CB -0.032 38.488 38.460 0.099 0.000 0.981 182 Y HN 0.006 nan 8.280 nan 0.000 0.507 183 I N -0.045 120.648 120.570 0.205 0.000 2.353 183 I HA -0.235 3.939 4.170 0.007 0.000 0.248 183 I C 2.459 178.636 176.117 0.100 0.000 1.119 183 I CA 1.533 62.906 61.300 0.122 0.000 1.417 183 I CB -0.534 37.611 38.000 0.241 0.000 1.078 183 I HN 0.320 nan 8.210 nan 0.000 0.421 184 E N 1.692 121.975 120.200 0.139 0.000 2.070 184 E HA -0.284 4.071 4.350 0.007 0.000 0.197 184 E C 1.898 178.567 176.600 0.114 0.000 1.004 184 E CA 1.594 58.102 56.400 0.181 0.000 0.805 184 E CB -0.069 29.687 29.700 0.092 0.000 0.744 184 E HN 0.485 nan 8.360 nan 0.000 0.451 185 N N -0.185 118.508 118.700 -0.013 0.000 2.223 185 N HA -0.146 4.598 4.740 0.007 0.000 0.185 185 N C 1.875 177.258 175.510 -0.212 0.000 1.016 185 N CA 0.810 53.800 53.050 -0.100 0.000 0.863 185 N CB -0.032 38.368 38.487 -0.144 0.000 0.983 185 N HN 0.284 nan 8.380 nan 0.000 0.429 186 Q N 0.624 120.230 119.800 -0.323 0.000 2.167 186 Q HA -0.042 4.302 4.340 0.007 0.000 0.202 186 Q C 2.240 177.909 176.000 -0.551 0.000 0.970 186 Q CA 0.705 56.231 55.803 -0.461 0.000 0.855 186 Q CB -0.227 28.248 28.738 -0.439 0.000 0.911 186 Q HN 0.251 nan 8.270 nan 0.000 0.438 187 V N 0.802 120.571 119.914 -0.240 0.000 2.453 187 V HA -0.213 3.911 4.120 0.007 0.000 0.247 187 V C 2.182 178.266 176.094 -0.017 0.000 1.048 187 V CA 1.568 63.801 62.300 -0.111 0.000 1.049 187 V CB -0.314 31.546 31.823 0.061 0.000 0.672 187 V HN 0.267 nan 8.190 nan 0.000 0.457 188 K N -0.125 120.287 120.400 0.021 0.000 2.001 188 K HA -0.124 4.201 4.320 0.007 0.000 0.208 188 K C 2.226 178.822 176.600 -0.008 0.000 1.048 188 K CA 1.811 58.127 56.287 0.049 0.000 0.932 188 K CB -0.511 31.997 32.500 0.013 0.000 0.715 188 K HN 0.358 nan 8.250 nan 0.000 0.437 189 T N 1.452 115.944 114.554 -0.104 0.000 2.897 189 T HA -0.085 4.269 4.350 0.007 0.000 0.271 189 T C 0.903 175.532 174.700 -0.118 0.000 1.084 189 T CA 1.106 63.133 62.100 -0.123 0.000 1.123 189 T CB -0.109 68.649 68.868 -0.183 0.000 0.865 189 T HN 0.222 nan 8.240 nan 0.000 0.496 190 N N -0.108 118.491 118.700 -0.167 0.000 2.282 190 N HA 0.179 4.923 4.740 0.007 0.000 0.240 190 N C 0.503 176.011 175.510 -0.003 0.000 1.182 190 N CA -0.178 52.795 53.050 -0.129 0.000 0.874 190 N CB 0.192 38.502 38.487 -0.295 0.000 1.126 190 N HN 0.233 nan 8.380 nan 0.000 0.516 191 F N 2.256 122.146 119.950 -0.100 0.000 2.236 191 F HA -0.091 4.443 4.527 0.012 0.000 0.302 191 F C 1.218 177.000 175.800 -0.030 0.000 1.073 191 F CA 1.281 59.239 58.000 -0.070 0.000 1.336 191 F CB 0.228 39.189 39.000 -0.064 0.000 1.040 191 F HN 0.045 nan 8.300 nan 0.000 0.507 192 N N 0.403 119.133 118.700 0.050 0.000 2.238 192 N HA 0.106 4.850 4.740 0.007 0.000 0.222 192 N C -0.481 175.016 175.510 -0.021 0.000 1.133 192 N CA 0.050 53.101 53.050 0.002 0.000 0.854 192 N CB 0.330 38.849 38.487 0.052 0.000 1.041 192 N HN 0.409 nan 8.380 nan 0.000 0.510 193 R N -1.537 118.954 120.500 -0.016 0.000 2.710 193 R HA 0.719 5.063 4.340 0.007 0.000 0.270 193 R C -1.187 175.146 176.300 0.054 0.000 1.021 193 R CA -0.897 55.209 56.100 0.010 0.000 0.889 193 R CB 0.788 31.103 30.300 0.025 0.000 1.243 193 R HN -0.149 nan 8.270 nan 0.000 0.464 194 A N 1.644 124.485 122.820 0.035 0.000 2.445 194 A HA 0.514 4.839 4.320 0.007 0.000 0.242 194 A C -0.449 177.217 177.584 0.135 0.000 1.075 194 A CA -0.194 51.860 52.037 0.029 0.000 0.777 194 A CB -0.165 18.817 19.000 -0.030 0.000 1.013 194 A HN 0.597 nan 8.150 nan 0.000 0.493 195 F N 0.005 119.922 119.950 -0.054 0.000 2.629 195 F HA 0.614 5.147 4.527 0.010 0.000 0.316 195 F C -0.630 175.146 175.800 -0.041 0.000 1.081 195 F CA -1.501 56.473 58.000 -0.044 0.000 0.954 195 F CB 1.363 40.336 39.000 -0.044 0.000 1.337 195 F HN 0.442 nan 8.300 nan 0.000 0.474 196 N N 1.845 120.551 118.700 0.010 0.000 2.421 196 N HA 0.375 5.120 4.740 0.007 0.000 0.285 196 N C -2.845 172.684 175.510 0.033 0.000 1.027 196 N CA -1.298 51.706 53.050 -0.077 0.000 0.918 196 N CB 1.701 40.175 38.487 -0.022 0.000 1.152 196 N HN 0.340 nan 8.380 nan 0.000 0.485 197 P HA -0.010 nan 4.420 nan 0.000 0.263 197 P C -0.284 177.060 177.300 0.074 0.000 1.195 197 P CA -0.070 63.061 63.100 0.052 0.000 0.762 197 P CB 0.232 31.898 31.700 -0.057 0.000 0.799 198 N N 4.568 123.345 118.700 0.128 0.000 2.381 198 N HA 0.154 4.898 4.740 0.007 0.000 0.254 198 N C -1.947 173.591 175.510 0.046 0.000 1.264 198 N CA -1.945 51.155 53.050 0.083 0.000 0.942 198 N CB -0.728 37.820 38.487 0.102 0.000 1.190 198 N HN 0.078 nan 8.380 nan 0.000 0.495 199 P HA -0.230 nan 4.420 nan 0.000 0.216 199 P C 1.078 178.370 177.300 -0.014 0.000 1.154 199 P CA 2.006 65.105 63.100 -0.002 0.000 0.865 199 P CB 0.119 31.817 31.700 -0.004 0.000 0.789 200 K N 0.052 120.438 120.400 -0.024 0.000 2.097 200 K HA -0.118 4.206 4.320 0.007 0.000 0.205 200 K C 1.818 178.358 176.600 -0.100 0.000 1.050 200 K CA 1.556 57.781 56.287 -0.104 0.000 0.938 200 K CB -0.447 31.891 32.500 -0.270 0.000 0.718 200 K HN 0.058 nan 8.250 nan 0.000 0.442 201 V N -0.710 119.231 119.914 0.044 0.000 2.379 201 V HA -0.151 3.974 4.120 0.007 0.000 0.245 201 V C 2.036 178.097 176.094 -0.055 0.000 1.044 201 V CA 1.283 63.612 62.300 0.047 0.000 1.036 201 V CB -0.649 31.274 31.823 0.167 0.000 0.664 201 V HN 0.213 nan 8.190 nan 0.000 0.453 202 L N 0.835 122.027 121.223 -0.052 0.000 2.141 202 L HA -0.090 4.255 4.340 0.007 0.000 0.209 202 L C 2.639 179.472 176.870 -0.062 0.000 1.094 202 L CA 2.227 57.014 54.840 -0.087 0.000 0.763 202 L CB -0.999 41.005 42.059 -0.092 0.000 0.908 202 L HN 0.503 nan 8.230 nan 0.000 0.437 203 N N 0.450 119.116 118.700 -0.056 0.000 2.106 203 N HA -0.179 4.566 4.740 0.007 0.000 0.188 203 N C 1.767 177.248 175.510 -0.050 0.000 1.029 203 N CA 0.933 53.964 53.050 -0.032 0.000 0.848 203 N CB -0.016 38.461 38.487 -0.017 0.000 1.007 203 N HN 0.000 nan 8.380 nan 0.000 0.423 204 L N 1.383 122.503 121.223 -0.171 0.000 2.042 204 L HA -0.120 4.224 4.340 0.007 0.000 0.210 204 L C 2.228 178.961 176.870 -0.228 0.000 1.076 204 L CA 1.560 56.178 54.840 -0.370 0.000 0.749 204 L CB -1.139 40.422 42.059 -0.830 0.000 0.893 204 L HN 0.351 nan 8.230 nan 0.000 0.432 205 Q N -0.593 119.132 119.800 -0.125 0.000 1.998 205 Q HA -0.284 4.061 4.340 0.007 0.000 0.209 205 Q C 2.016 178.179 176.000 0.270 0.000 1.002 205 Q CA 2.320 58.213 55.803 0.150 0.000 0.858 205 Q CB -0.346 28.460 28.738 0.112 0.000 0.932 205 Q HN 0.569 nan 8.270 nan 0.000 0.416 206 E N -0.192 120.116 120.200 0.181 0.000 2.265 206 E HA -0.120 4.234 4.350 0.007 0.000 0.196 206 E C 1.508 178.230 176.600 0.202 0.000 0.996 206 E CA 1.441 57.960 56.400 0.197 0.000 0.832 206 E CB 0.012 29.787 29.700 0.125 0.000 0.756 206 E HN 0.461 nan 8.360 nan 0.000 0.491 207 T N -2.678 111.993 114.554 0.196 0.000 3.145 207 T HA -0.004 4.351 4.350 0.007 0.000 0.255 207 T C 0.965 175.841 174.700 0.294 0.000 1.039 207 T CA -0.585 61.624 62.100 0.182 0.000 0.928 207 T CB -0.178 68.750 68.868 0.101 0.000 1.029 207 T HN 0.265 nan 8.240 nan 0.000 0.554 208 W N 2.748 124.198 121.300 0.249 0.000 2.350 208 W HA 0.056 4.720 4.660 0.005 0.000 0.289 208 W C 2.038 178.647 176.519 0.149 0.000 1.215 208 W CA 1.241 58.764 57.345 0.296 0.000 1.236 208 W CB -0.719 28.950 29.460 0.348 0.000 1.130 208 W HN 0.325 nan 8.180 nan 0.000 0.541 209 G N 0.271 109.080 108.800 0.015 0.000 2.414 209 G HA2 -0.319 3.646 3.960 0.007 0.000 0.215 209 G HA3 -0.319 3.646 3.960 0.007 0.000 0.215 209 G C 1.632 176.440 174.900 -0.154 0.000 1.188 209 G CA 1.200 46.181 45.100 -0.198 0.000 0.783 209 G HN 0.295 nan 8.290 nan 0.000 0.537 210 K N 0.123 120.499 120.400 -0.040 0.000 2.057 210 K HA -0.022 4.302 4.320 0.007 0.000 0.207 210 K C 2.557 179.133 176.600 -0.040 0.000 1.049 210 K CA 1.028 57.296 56.287 -0.032 0.000 0.931 210 K CB -0.277 32.224 32.500 0.002 0.000 0.714 210 K HN 0.379 nan 8.250 nan 0.000 0.440 211 I N 0.913 121.479 120.570 -0.007 0.000 2.163 211 I HA -0.310 3.865 4.170 0.007 0.000 0.243 211 I C 2.254 178.340 176.117 -0.051 0.000 1.085 211 I CA 1.324 62.628 61.300 0.007 0.000 1.347 211 I CB -0.248 37.835 38.000 0.139 0.000 1.044 211 I HN 0.134 nan 8.210 nan 0.000 0.408 212 S N -0.082 115.518 115.700 -0.167 0.000 2.368 212 S HA -0.171 4.303 4.470 0.007 0.000 0.225 212 S C 2.053 176.575 174.600 -0.129 0.000 1.030 212 S CA 1.881 59.954 58.200 -0.212 0.000 0.999 212 S CB -0.418 62.500 63.200 -0.470 0.000 0.844 212 S HN 0.457 nan 8.310 nan 0.000 0.459 213 T N 2.370 116.845 114.554 -0.132 0.000 2.708 213 T HA -0.038 4.317 4.350 0.007 0.000 0.266 213 T C 2.181 176.879 174.700 -0.003 0.000 1.037 213 T CA 1.283 63.337 62.100 -0.077 0.000 1.146 213 T CB -0.522 68.295 68.868 -0.086 0.000 0.865 213 T HN 0.467 nan 8.240 nan 0.000 0.435 214 A N 0.842 123.650 122.820 -0.019 0.000 1.902 214 A HA -0.026 4.298 4.320 0.007 0.000 0.217 214 A C 2.272 179.863 177.584 0.012 0.000 1.181 214 A CA 1.306 53.336 52.037 -0.012 0.000 0.623 214 A CB -0.717 18.261 19.000 -0.036 0.000 0.818 214 A HN 0.535 nan 8.150 nan 0.000 0.443 215 I N -1.893 118.695 120.570 0.030 0.000 2.286 215 I HA -0.183 3.991 4.170 0.007 0.000 0.245 215 I C 2.460 178.681 176.117 0.174 0.000 1.104 215 I CA 1.508 62.854 61.300 0.077 0.000 1.397 215 I CB -0.403 37.643 38.000 0.077 0.000 1.072 215 I HN 0.517 nan 8.210 nan 0.000 0.417 216 H N 1.398 120.483 119.070 0.025 0.000 2.319 216 H HA -0.216 4.344 4.556 0.007 0.000 0.299 216 H C 1.537 176.870 175.328 0.008 0.000 1.092 216 H CA 2.117 58.162 56.048 -0.005 0.000 1.302 216 H CB -0.018 29.693 29.762 -0.085 0.000 1.373 216 H HN 0.226 nan 8.280 nan 0.000 0.497 217 D N 0.252 120.678 120.400 0.044 0.000 2.347 217 D HA 0.102 4.746 4.640 0.007 0.000 0.213 217 D C 0.494 176.799 176.300 0.009 0.000 0.985 217 D CA 0.765 54.759 54.000 -0.011 0.000 0.879 217 D CB -0.460 40.352 40.800 0.021 0.000 0.919 217 D HN 0.462 nan 8.370 nan 0.000 0.526 218 A N 1.458 124.318 122.820 0.066 0.000 2.546 218 A HA 0.055 4.380 4.320 0.007 0.000 0.243 218 A C 0.647 178.317 177.584 0.142 0.000 1.063 218 A CA 0.229 52.314 52.037 0.080 0.000 0.757 218 A CB 0.326 19.352 19.000 0.044 0.000 0.991 218 A HN -0.169 nan 8.150 nan 0.000 0.503 219 K N 2.166 122.612 120.400 0.077 0.000 2.130 219 K HA 0.169 4.493 4.320 0.007 0.000 0.268 219 K C 0.092 176.754 176.600 0.103 0.000 0.983 219 K CA -0.691 55.641 56.287 0.074 0.000 0.893 219 K CB 0.908 33.420 32.500 0.019 0.000 1.066 219 K HN 0.755 nan 8.250 nan 0.000 0.450 220 N N 1.006 119.779 118.700 0.122 0.000 2.693 220 N HA -0.278 4.467 4.740 0.007 0.000 0.250 220 N C 0.759 176.327 175.510 0.096 0.000 1.033 220 N CA 1.440 54.557 53.050 0.112 0.000 0.747 220 N CB -0.921 37.594 38.487 0.046 0.000 0.964 220 N HN 1.017 nan 8.380 nan 0.000 0.540 221 G N -3.001 105.876 108.800 0.127 0.000 2.284 221 G HA2 -0.305 3.659 3.960 0.007 0.000 0.247 221 G HA3 -0.305 3.659 3.960 0.007 0.000 0.247 221 G C 0.140 174.927 174.900 -0.189 0.000 1.012 221 G CA 0.205 45.196 45.100 -0.183 0.000 0.618 221 G HN 0.700 nan 8.290 nan 0.000 0.521 222 V N 2.222 122.092 119.914 -0.074 0.000 2.465 222 V HA 0.669 4.794 4.120 0.007 0.000 0.279 222 V C 0.870 176.926 176.094 -0.062 0.000 1.045 222 V CA -0.996 61.260 62.300 -0.072 0.000 0.938 222 V CB 1.143 32.943 31.823 -0.038 0.000 0.986 222 V HN 0.391 nan 8.190 nan 0.000 0.467 223 L N 8.991 130.166 121.223 -0.080 0.000 2.483 223 L HA 0.271 4.615 4.340 0.007 0.000 0.275 223 L C -1.166 175.679 176.870 -0.042 0.000 1.220 223 L CA -0.646 54.155 54.840 -0.065 0.000 0.833 223 L CB 0.050 42.058 42.059 -0.084 0.000 1.102 223 L HN 0.524 nan 8.230 nan 0.000 0.490 224 P HA -0.079 nan 4.420 nan 0.000 0.220 224 P C -1.202 176.082 177.300 -0.028 0.000 1.148 224 P CA 1.023 64.108 63.100 -0.024 0.000 0.803 224 P CB 0.248 31.937 31.700 -0.019 0.000 0.782 225 K N -2.502 117.876 120.400 -0.036 0.000 2.578 225 K HA 0.329 4.654 4.320 0.007 0.000 0.263 225 K C -3.156 173.414 176.600 -0.049 0.000 0.973 225 K CA -1.685 54.580 56.287 -0.037 0.000 0.909 225 K CB -0.262 32.220 32.500 -0.029 0.000 1.326 225 K HN -0.288 nan 8.250 nan 0.000 0.440 226 P HA -0.075 nan 4.420 nan 0.000 0.263 226 P C -0.815 176.433 177.300 -0.087 0.000 1.175 226 P CA -0.380 62.675 63.100 -0.076 0.000 0.761 226 P CB 0.514 32.174 31.700 -0.068 0.000 0.794 227 L N 3.370 124.517 121.223 -0.126 0.000 2.261 227 L HA 0.207 4.551 4.340 0.007 0.000 0.289 227 L C 0.297 177.067 176.870 -0.166 0.000 1.059 227 L CA -0.004 54.754 54.840 -0.137 0.000 0.816 227 L CB 0.079 42.041 42.059 -0.162 0.000 1.191 227 L HN 0.301 nan 8.230 nan 0.000 0.431 228 E N 4.713 124.848 120.200 -0.109 0.000 2.167 228 E HA 0.449 4.803 4.350 0.007 0.000 0.284 228 E C -0.936 175.619 176.600 -0.075 0.000 1.016 228 E CA -0.437 55.910 56.400 -0.088 0.000 0.817 228 E CB 1.365 31.040 29.700 -0.043 0.000 1.080 228 E HN 0.357 nan 8.360 nan 0.000 0.397 229 L N 2.410 123.588 121.223 -0.075 0.000 2.230 229 L HA 0.536 4.881 4.340 0.007 0.000 0.255 229 L C -1.017 175.926 176.870 0.122 0.000 1.039 229 L CA -1.104 53.729 54.840 -0.011 0.000 0.846 229 L CB 2.185 44.158 42.059 -0.144 0.000 1.419 229 L HN 0.266 nan 8.230 nan 0.000 0.435 230 V N 1.383 121.391 119.914 0.158 0.000 2.487 230 V HA 0.414 4.539 4.120 0.007 0.000 0.298 230 V C -0.842 175.333 176.094 0.135 0.000 1.028 230 V CA -0.924 61.457 62.300 0.134 0.000 0.860 230 V CB 1.665 33.520 31.823 0.053 0.000 0.991 230 V HN 0.842 nan 8.190 nan 0.000 0.427 231 D N 4.250 124.685 120.400 0.058 0.000 2.423 231 D HA 0.346 4.990 4.640 0.007 0.000 0.255 231 D C 1.255 177.485 176.300 -0.117 0.000 1.174 231 D CA -0.072 53.836 54.000 -0.154 0.000 1.008 231 D CB 1.663 42.263 40.800 -0.333 0.000 1.101 231 D HN 0.477 nan 8.370 nan 0.000 0.516 232 A N 0.306 123.039 122.820 -0.145 0.000 2.084 232 A HA -0.196 4.129 4.320 0.007 0.000 0.221 232 A C 2.008 179.577 177.584 -0.025 0.000 1.161 232 A CA 2.437 54.448 52.037 -0.043 0.000 0.653 232 A CB -0.917 18.088 19.000 0.008 0.000 0.802 232 A HN 0.631 nan 8.150 nan 0.000 0.457 233 S N -2.970 112.703 115.700 -0.046 0.000 2.439 233 S HA 0.405 4.880 4.470 0.007 0.000 0.224 233 S C 1.523 176.112 174.600 -0.017 0.000 1.029 233 S CA 1.106 59.288 58.200 -0.029 0.000 0.946 233 S CB 0.130 63.308 63.200 -0.038 0.000 0.797 233 S HN 1.675 nan 8.310 nan 0.000 0.504 234 G N 0.893 109.683 108.800 -0.017 0.000 2.624 234 G HA2 0.106 4.071 3.960 0.007 0.000 0.190 234 G HA3 0.106 4.071 3.960 0.007 0.000 0.190 234 G C 0.251 175.154 174.900 0.006 0.000 1.008 234 G CA -0.223 44.875 45.100 -0.003 0.000 0.731 234 G HN 0.995 nan 8.290 nan 0.000 0.478 235 A N 0.801 123.621 122.820 0.001 0.000 2.520 235 A HA 0.530 4.854 4.320 0.007 0.000 0.235 235 A C 0.660 178.277 177.584 0.055 0.000 1.065 235 A CA 0.918 52.966 52.037 0.019 0.000 0.764 235 A CB 0.211 19.215 19.000 0.008 0.000 1.002 235 A HN 0.520 nan 8.150 nan 0.000 0.502 236 K N 0.006 120.445 120.400 0.066 0.000 2.355 236 K HA 0.188 4.512 4.320 0.007 0.000 0.270 236 K C -0.927 175.782 176.600 0.181 0.000 1.003 236 K CA 0.197 56.541 56.287 0.096 0.000 0.957 236 K CB 0.378 32.914 32.500 0.059 0.000 0.939 236 K HN 0.674 nan 8.250 nan 0.000 0.482 237 W N 5.273 126.555 121.300 -0.031 0.000 2.883 237 W HA 0.439 5.102 4.660 0.005 0.000 0.335 237 W C -1.938 174.565 176.519 -0.027 0.000 1.083 237 W CA -1.127 56.199 57.345 -0.033 0.000 1.233 237 W CB 0.629 30.061 29.460 -0.048 0.000 1.412 237 W HN 0.325 nan 8.180 nan 0.000 0.490 238 I N 6.830 127.374 120.570 -0.043 0.000 2.382 238 I HA 0.343 4.517 4.170 0.007 0.000 0.286 238 I C 0.002 175.942 176.117 -0.296 0.000 1.002 238 I CA -0.881 60.325 61.300 -0.158 0.000 1.135 238 I CB 1.349 39.321 38.000 -0.047 0.000 1.288 238 I HN 0.248 nan 8.210 nan 0.000 0.448 239 V N 4.777 124.449 119.914 -0.405 0.000 2.547 239 V HA 0.541 4.665 4.120 0.007 0.000 0.299 239 V C 0.293 176.263 176.094 -0.208 0.000 1.040 239 V CA -0.521 61.564 62.300 -0.359 0.000 0.913 239 V CB 1.834 33.335 31.823 -0.537 0.000 0.992 239 V HN 0.705 nan 8.190 nan 0.000 0.449 240 L N 1.560 122.698 121.223 -0.143 0.000 2.609 240 L HA 0.452 4.796 4.340 0.007 0.000 0.230 240 L C 1.108 177.916 176.870 -0.103 0.000 1.064 240 L CA 0.237 55.015 54.840 -0.103 0.000 0.873 240 L CB 0.329 42.346 42.059 -0.069 0.000 1.139 240 L HN 0.656 nan 8.230 nan 0.000 0.490 241 R N -1.119 119.315 120.500 -0.110 0.000 2.892 241 R HA 0.309 4.653 4.340 0.007 0.000 0.265 241 R C 0.960 177.166 176.300 -0.158 0.000 1.025 241 R CA -0.335 55.690 56.100 -0.125 0.000 0.982 241 R CB 1.684 31.925 30.300 -0.097 0.000 1.185 241 R HN -0.174 nan 8.270 nan 0.000 0.484 242 V N -2.193 117.578 119.914 -0.240 0.000 2.667 242 V HA -0.131 3.993 4.120 0.007 0.000 0.252 242 V C 1.121 177.122 176.094 -0.155 0.000 1.065 242 V CA 1.502 63.647 62.300 -0.258 0.000 1.083 242 V CB -0.337 31.151 31.823 -0.557 0.000 0.692 242 V HN 0.603 nan 8.190 nan 0.000 0.468 243 D N 0.861 121.184 120.400 -0.127 0.000 2.228 243 D HA -0.164 4.480 4.640 0.007 0.000 0.203 243 D C 2.202 178.503 176.300 0.001 0.000 0.988 243 D CA 1.716 55.688 54.000 -0.045 0.000 0.864 243 D CB -0.062 40.720 40.800 -0.030 0.000 0.928 243 D HN 0.687 nan 8.370 nan 0.000 0.469 244 E N -0.516 119.678 120.200 -0.011 0.000 2.072 244 E HA -0.103 4.251 4.350 0.007 0.000 0.190 244 E C 1.884 178.542 176.600 0.096 0.000 0.982 244 E CA 0.387 56.817 56.400 0.050 0.000 0.803 244 E CB 0.161 29.856 29.700 -0.009 0.000 0.755 244 E HN 0.177 nan 8.360 nan 0.000 0.453 245 I N 0.783 121.357 120.570 0.007 0.000 2.867 245 I HA -0.069 4.106 4.170 0.007 0.000 0.265 245 I C 1.931 178.113 176.117 0.108 0.000 1.162 245 I CA 0.926 62.249 61.300 0.039 0.000 1.471 245 I CB 0.067 38.013 38.000 -0.091 0.000 1.123 245 I HN -0.163 nan 8.210 nan 0.000 0.440 246 K N 1.514 121.953 120.400 0.065 0.000 2.160 246 K HA -0.138 4.186 4.320 0.007 0.000 0.206 246 K C -0.660 176.009 176.600 0.115 0.000 1.047 246 K CA 1.793 58.129 56.287 0.081 0.000 0.930 246 K CB -1.069 31.455 32.500 0.040 0.000 0.720 246 K HN 0.304 nan 8.250 nan 0.000 0.450 247 P HA -0.162 nan 4.420 nan 0.000 0.218 247 P C 0.178 177.588 177.300 0.183 0.000 1.148 247 P CA 1.355 64.537 63.100 0.137 0.000 0.822 247 P CB -0.040 31.740 31.700 0.132 0.000 0.784 248 D N -0.614 119.928 120.400 0.237 0.000 2.355 248 D HA 0.040 4.685 4.640 0.007 0.000 0.218 248 D C 0.453 176.981 176.300 0.380 0.000 1.004 248 D CA 0.484 54.677 54.000 0.321 0.000 0.880 248 D CB 0.411 41.409 40.800 0.330 0.000 0.911 248 D HN 0.102 nan 8.370 nan 0.000 0.528 249 V N 0.996 121.078 119.914 0.279 0.000 2.409 249 V HA 0.477 4.602 4.120 0.007 0.000 0.291 249 V C 0.785 176.943 176.094 0.107 0.000 1.020 249 V CA -0.503 61.928 62.300 0.219 0.000 0.848 249 V CB 1.642 33.597 31.823 0.220 0.000 0.990 249 V HN -0.020 nan 8.190 nan 0.000 0.430 250 A N 5.220 128.058 122.820 0.031 0.000 2.085 250 A HA 0.557 4.881 4.320 0.007 0.000 0.208 250 A C 0.449 178.037 177.584 0.007 0.000 1.191 250 A CA 0.580 52.625 52.037 0.013 0.000 0.799 250 A CB 0.269 19.257 19.000 -0.019 0.000 0.877 250 A HN 0.607 nan 8.150 nan 0.000 0.473 251 L N 0.547 121.770 121.223 0.001 0.000 2.436 251 L HA 0.460 4.805 4.340 0.007 0.000 0.268 251 L C -1.162 175.849 176.870 0.235 0.000 0.974 251 L CA -0.501 54.390 54.840 0.086 0.000 0.826 251 L CB 2.238 44.337 42.059 0.066 0.000 1.291 251 L HN 0.126 nan 8.230 nan 0.000 0.406 252 L N 2.482 123.800 121.223 0.158 0.000 2.334 252 L HA 0.377 4.722 4.340 0.007 0.000 0.277 252 L C 0.324 177.199 176.870 0.010 0.000 1.075 252 L CA -0.235 54.638 54.840 0.054 0.000 0.804 252 L CB 1.380 43.443 42.059 0.006 0.000 1.174 252 L HN 0.649 nan 8.230 nan 0.000 0.438 253 N N 0.613 119.094 118.700 -0.365 0.000 2.503 253 N HA 0.038 4.782 4.740 0.007 0.000 0.267 253 N C -0.873 174.508 175.510 -0.215 0.000 1.214 253 N CA -0.586 52.190 53.050 -0.457 0.000 0.959 253 N CB 0.711 38.510 38.487 -1.148 0.000 1.142 253 N HN 0.404 nan 8.380 nan 0.000 0.455 254 Y N 2.701 122.884 120.300 -0.194 0.000 2.526 254 Y HA 0.205 4.759 4.550 0.007 0.000 0.330 254 Y C -0.731 175.022 175.900 -0.244 0.000 1.156 254 Y CA 0.148 58.140 58.100 -0.181 0.000 1.419 254 Y CB 0.387 38.775 38.460 -0.120 0.000 1.250 254 Y HN 0.123 nan 8.280 nan 0.000 0.540 255 V N 6.549 125.925 119.914 -0.898 0.000 2.567 255 V HA 0.433 4.558 4.120 0.007 0.000 0.298 255 V C 0.402 175.797 176.094 -1.164 0.000 1.047 255 V CA -0.698 61.098 62.300 -0.839 0.000 0.880 255 V CB 1.230 32.583 31.823 -0.783 0.000 1.009 255 V HN 1.065 nan 8.190 nan 0.000 0.429 256 G N 2.144 110.450 108.800 -0.823 0.000 2.634 256 G HA2 0.649 4.613 3.960 0.007 0.000 0.255 256 G HA3 0.649 4.613 3.960 0.007 0.000 0.255 256 G C 0.364 175.129 174.900 -0.225 0.000 1.205 256 G CA 0.505 45.276 45.100 -0.549 0.000 0.884 256 G HN 1.823 nan 8.290 nan 0.000 0.549 257 G N -1.160 107.621 108.800 -0.033 0.000 2.541 257 G HA2 0.350 4.315 3.960 0.007 0.000 0.686 257 G HA3 0.350 4.315 3.960 0.007 0.000 0.686 257 G C -0.011 174.978 174.900 0.148 0.000 1.286 257 G CA 0.024 45.185 45.100 0.102 0.000 0.894 257 G HN 1.775 nan 8.290 nan 0.000 0.575 258 S N -1.381 114.327 115.700 0.014 0.000 2.617 258 S HA 0.813 5.288 4.470 0.007 0.000 0.269 258 S C 0.684 175.109 174.600 -0.292 0.000 1.292 258 S CA 0.276 58.433 58.200 -0.071 0.000 1.010 258 S CB 1.231 64.386 63.200 -0.075 0.000 0.944 258 S HN 2.417 nan 8.310 nan 0.000 0.536 259 c N -0.323 118.097 118.600 -0.299 0.000 3.311 259 c HA 0.552 5.127 4.570 0.007 0.000 0.325 259 c C -0.781 173.109 174.090 -0.334 0.000 1.352 259 c CA -0.945 55.123 56.329 -0.436 0.000 1.308 259 c CB 0.805 42.974 42.510 -0.570 0.000 1.619 259 c HN 0.921 nan 8.230 nan 0.000 0.469 260 Q N 1.314 120.841 119.800 -0.455 0.000 2.286 260 Q HA 0.212 4.557 4.340 0.007 0.000 0.265 260 Q C 1.051 176.721 176.000 -0.551 0.000 1.080 260 Q CA 0.459 55.947 55.803 -0.524 0.000 0.906 260 Q CB 1.162 29.464 28.738 -0.727 0.000 1.227 260 Q HN 0.915 nan 8.270 nan 0.000 0.409 261 T N 1.771 116.149 114.554 -0.293 0.000 2.580 261 T HA -0.145 4.210 4.350 0.007 0.000 0.265 261 T C 0.842 175.459 174.700 -0.139 0.000 1.063 261 T CA 1.930 63.926 62.100 -0.173 0.000 1.170 261 T CB -0.096 68.707 68.868 -0.108 0.000 0.863 261 T HN 0.796 nan 8.240 nan 0.000 0.418 262 T N 0.000 114.482 114.554 -0.121 0.000 3.816 262 T HA 0.000 4.354 4.350 0.007 0.000 0.228 262 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 262 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 262 T HN 0.000 nan 8.240 nan 0.000 0.658