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 1paf_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 0.000 176.140 176.094 0.077 0.000 1.182 1 V CA 0.000 62.355 62.300 0.091 0.000 1.235 1 V CB 0.000 31.901 31.823 0.130 0.000 1.184 2 N N 1.845 120.588 118.700 0.072 0.000 2.493 2 N HA 0.652 5.393 4.740 0.002 0.000 0.275 2 N C 0.025 175.586 175.510 0.085 0.000 1.186 2 N CA -0.094 52.996 53.050 0.067 0.000 0.978 2 N CB 1.974 40.495 38.487 0.056 0.000 1.184 2 N HN 0.765 nan 8.380 nan 0.000 0.487 3 T N 0.417 115.022 114.554 0.086 0.000 2.863 3 T HA 0.571 4.923 4.350 0.002 0.000 0.285 3 T C -0.809 173.959 174.700 0.113 0.000 1.009 3 T CA -0.788 61.374 62.100 0.104 0.000 0.989 3 T CB 0.399 69.323 68.868 0.094 0.000 1.004 3 T HN 0.179 nan 8.240 nan 0.000 0.455 4 I N 5.017 125.677 120.570 0.149 0.000 2.354 4 I HA 0.408 4.580 4.170 0.002 0.000 0.292 4 I C -0.503 175.742 176.117 0.213 0.000 0.989 4 I CA -0.922 60.492 61.300 0.190 0.000 1.188 4 I CB 1.327 39.476 38.000 0.248 0.000 1.342 4 I HN 0.605 nan 8.210 nan 0.000 0.457 5 I N 7.409 128.090 120.570 0.186 0.000 2.353 5 I HA 0.243 4.415 4.170 0.002 0.000 0.293 5 I C -0.496 175.727 176.117 0.177 0.000 0.992 5 I CA -0.518 60.868 61.300 0.143 0.000 1.268 5 I CB 0.776 38.830 38.000 0.091 0.000 1.387 5 I HN 0.308 nan 8.210 nan 0.000 0.478 6 Y N 6.324 126.565 120.300 -0.097 0.000 2.329 6 Y HA 0.462 5.013 4.550 0.002 0.000 0.328 6 Y C -0.543 175.273 175.900 -0.140 0.000 0.992 6 Y CA -1.330 56.629 58.100 -0.235 0.000 1.151 6 Y CB 1.170 39.131 38.460 -0.831 0.000 1.150 6 Y HN 0.622 nan 8.280 nan 0.000 0.450 7 N N 4.979 123.293 118.700 -0.643 0.000 2.462 7 N HA 0.210 4.951 4.740 0.002 0.000 0.242 7 N C 0.047 175.136 175.510 -0.702 0.000 1.010 7 N CA -0.071 52.689 53.050 -0.483 0.000 0.939 7 N CB 1.154 39.497 38.487 -0.241 0.000 1.127 7 N HN 0.484 nan 8.380 nan 0.000 0.509 8 V N 2.535 122.140 119.914 -0.514 0.000 2.788 8 V HA 0.091 4.212 4.120 0.002 0.000 0.251 8 V C 2.106 178.089 176.094 -0.185 0.000 1.068 8 V CA 1.530 63.615 62.300 -0.357 0.000 1.090 8 V CB -0.620 31.120 31.823 -0.137 0.000 0.710 8 V HN 0.705 nan 8.190 nan 0.000 0.467 9 G N -0.849 107.859 108.800 -0.153 0.000 2.679 9 G HA2 -0.012 3.950 3.960 0.002 0.000 0.212 9 G HA3 -0.012 3.950 3.960 0.002 0.000 0.212 9 G C 0.642 175.498 174.900 -0.073 0.000 1.137 9 G CA 0.923 45.967 45.100 -0.094 0.000 0.787 9 G HN 0.442 nan 8.290 nan 0.000 0.534 10 S N -0.247 115.401 115.700 -0.086 0.000 2.511 10 S HA 0.544 5.016 4.470 0.002 0.000 0.233 10 S C -0.342 174.258 174.600 0.001 0.000 1.104 10 S CA -0.368 57.814 58.200 -0.030 0.000 1.129 10 S CB 0.554 63.736 63.200 -0.030 0.000 1.159 10 S HN 0.438 nan 8.310 nan 0.000 0.451 11 T N 0.244 114.852 114.554 0.088 0.000 2.696 11 T HA 0.900 5.252 4.350 0.002 0.000 0.291 11 T C -0.335 174.525 174.700 0.266 0.000 1.095 11 T CA -0.699 61.521 62.100 0.200 0.000 1.026 11 T CB 1.564 70.653 68.868 0.368 0.000 1.390 11 T HN 0.662 nan 8.240 nan 0.000 0.513 12 T N -2.256 112.406 114.554 0.180 0.000 2.821 12 T HA 0.485 4.836 4.350 0.002 0.000 0.306 12 T C 1.328 175.677 174.700 -0.585 0.000 1.313 12 T CA -0.617 61.402 62.100 -0.136 0.000 1.012 12 T CB 0.822 69.656 68.868 -0.056 0.000 1.298 12 T HN 0.940 nan 8.240 nan 0.000 0.502 13 I N -0.336 119.676 120.570 -0.930 0.000 2.335 13 I HA -0.078 4.093 4.170 0.002 0.000 0.251 13 I C 2.326 178.323 176.117 -0.201 0.000 1.129 13 I CA 1.277 62.132 61.300 -0.742 0.000 1.402 13 I CB -1.051 36.675 38.000 -0.457 0.000 1.069 13 I HN 0.568 nan 8.210 nan 0.000 0.424 14 S N 1.605 117.231 115.700 -0.123 0.000 2.377 14 S HA -0.197 4.274 4.470 0.002 0.000 0.224 14 S C 2.033 176.673 174.600 0.067 0.000 1.042 14 S CA 1.959 60.150 58.200 -0.015 0.000 1.086 14 S CB -0.233 62.960 63.200 -0.010 0.000 0.995 14 S HN 0.472 nan 8.310 nan 0.000 0.428 15 K N -0.003 120.466 120.400 0.114 0.000 2.026 15 K HA -0.103 4.219 4.320 0.002 0.000 0.208 15 K C 1.948 178.763 176.600 0.358 0.000 1.048 15 K CA 1.369 57.791 56.287 0.225 0.000 0.929 15 K CB -0.827 31.827 32.500 0.257 0.000 0.713 15 K HN 0.551 nan 8.250 nan 0.000 0.439 16 Y N 1.708 122.169 120.300 0.268 0.000 2.145 16 Y HA -0.222 4.329 4.550 0.002 0.000 0.286 16 Y C 2.227 178.197 175.900 0.117 0.000 1.145 16 Y CA 1.766 60.000 58.100 0.224 0.000 1.148 16 Y CB -0.411 38.256 38.460 0.346 0.000 0.981 16 Y HN 0.086 nan 8.280 nan 0.000 0.507 17 A N -1.145 121.723 122.820 0.081 0.000 2.067 17 A HA -0.135 4.187 4.320 0.002 0.000 0.219 17 A C 2.186 179.725 177.584 -0.074 0.000 1.158 17 A CA 1.970 53.972 52.037 -0.059 0.000 0.661 17 A CB -1.143 17.864 19.000 0.012 0.000 0.801 17 A HN 0.520 nan 8.150 nan 0.000 0.452 18 T N -0.726 113.832 114.554 0.008 0.000 2.770 18 T HA -0.084 4.268 4.350 0.002 0.000 0.263 18 T C 1.580 176.273 174.700 -0.013 0.000 1.039 18 T CA 1.435 63.544 62.100 0.015 0.000 1.142 18 T CB -0.383 68.533 68.868 0.080 0.000 0.868 18 T HN 0.561 nan 8.240 nan 0.000 0.435 19 F N 2.191 122.070 119.950 -0.118 0.000 2.091 19 F HA -0.095 4.433 4.527 0.002 0.000 0.299 19 F C 1.829 177.478 175.800 -0.251 0.000 1.103 19 F CA 1.235 59.120 58.000 -0.192 0.000 1.228 19 F CB -0.790 37.932 39.000 -0.464 0.000 0.984 19 F HN 0.075 nan 8.300 nan 0.000 0.477 20 L N 0.105 120.814 121.223 -0.857 0.000 2.093 20 L HA -0.217 4.124 4.340 0.002 0.000 0.208 20 L C 2.234 178.834 176.870 -0.450 0.000 1.085 20 L CA 1.768 56.116 54.840 -0.821 0.000 0.755 20 L CB -0.910 40.774 42.059 -0.625 0.000 0.904 20 L HN 0.269 nan 8.230 nan 0.000 0.435 21 N N -0.290 118.239 118.700 -0.285 0.000 2.331 21 N HA -0.184 4.558 4.740 0.002 0.000 0.180 21 N C 1.469 176.900 175.510 -0.131 0.000 1.019 21 N CA 0.959 53.910 53.050 -0.165 0.000 0.881 21 N CB 0.155 38.582 38.487 -0.101 0.000 0.972 21 N HN 0.162 nan 8.380 nan 0.000 0.435 22 D N -0.252 120.062 120.400 -0.144 0.000 2.162 22 D HA -0.086 4.555 4.640 0.002 0.000 0.203 22 D C 1.813 178.047 176.300 -0.109 0.000 0.967 22 D CA 0.375 54.324 54.000 -0.086 0.000 0.840 22 D CB -0.217 40.570 40.800 -0.023 0.000 0.972 22 D HN 0.224 nan 8.370 nan 0.000 0.482 23 L N 1.113 122.199 121.223 -0.229 0.000 2.017 23 L HA -0.095 4.247 4.340 0.002 0.000 0.208 23 L C 2.172 178.956 176.870 -0.144 0.000 1.073 23 L CA 1.631 56.342 54.840 -0.214 0.000 0.745 23 L CB -0.205 41.605 42.059 -0.416 0.000 0.894 23 L HN -0.145 nan 8.230 nan 0.000 0.432 24 R N -0.602 119.799 120.500 -0.164 0.000 2.062 24 R HA -0.113 4.229 4.340 0.002 0.000 0.231 24 R C 2.053 178.320 176.300 -0.055 0.000 1.136 24 R CA 1.471 57.510 56.100 -0.101 0.000 0.948 24 R CB -0.637 29.602 30.300 -0.103 0.000 0.845 24 R HN 0.415 nan 8.270 nan 0.000 0.430 25 N N 0.672 119.341 118.700 -0.051 0.000 2.272 25 N HA -0.185 4.557 4.740 0.002 0.000 0.185 25 N C 1.626 177.127 175.510 -0.015 0.000 1.014 25 N CA 1.146 54.181 53.050 -0.024 0.000 0.870 25 N CB -0.086 38.388 38.487 -0.021 0.000 0.975 25 N HN 0.209 nan 8.380 nan 0.000 0.433 26 E N 0.673 120.861 120.200 -0.019 0.000 2.112 26 E HA 0.111 4.463 4.350 0.002 0.000 0.190 26 E C 1.719 178.320 176.600 0.002 0.000 0.979 26 E CA 0.961 57.359 56.400 -0.004 0.000 0.814 26 E CB -0.232 29.470 29.700 0.003 0.000 0.762 26 E HN 0.287 nan 8.360 nan 0.000 0.460 27 A N 1.247 124.065 122.820 -0.003 0.000 1.898 27 A HA -0.034 4.287 4.320 0.002 0.000 0.214 27 A C 1.151 178.746 177.584 0.018 0.000 1.183 27 A CA 0.915 52.959 52.037 0.012 0.000 0.622 27 A CB -0.605 18.403 19.000 0.012 0.000 0.824 27 A HN 0.281 nan 8.150 nan 0.000 0.444 28 K N 0.848 121.259 120.400 0.017 0.000 2.286 28 K HA 0.090 4.411 4.320 0.002 0.000 0.256 28 K C -0.770 175.842 176.600 0.019 0.000 0.999 28 K CA 0.094 56.397 56.287 0.028 0.000 0.908 28 K CB 0.215 32.730 32.500 0.024 0.000 0.981 28 K HN 0.163 nan 8.250 nan 0.000 0.500 29 D N 1.250 121.667 120.400 0.028 0.000 2.345 29 D HA 0.111 4.753 4.640 0.002 0.000 0.247 29 D C -1.778 174.532 176.300 0.016 0.000 1.108 29 D CA -1.938 52.073 54.000 0.019 0.000 0.894 29 D CB 1.268 42.091 40.800 0.039 0.000 1.203 29 D HN 0.322 nan 8.370 nan 0.000 0.430 30 P HA -0.052 nan 4.420 nan 0.000 0.222 30 P C 0.232 177.538 177.300 0.010 0.000 1.147 30 P CA 0.939 64.043 63.100 0.006 0.000 0.790 30 P CB 0.290 31.991 31.700 0.001 0.000 0.780 31 S N -3.916 111.792 115.700 0.013 0.000 2.684 31 S HA 0.171 4.642 4.470 0.002 0.000 0.268 31 S C 0.295 174.906 174.600 0.019 0.000 1.075 31 S CA -0.304 57.904 58.200 0.013 0.000 1.184 31 S CB -0.625 62.580 63.200 0.007 0.000 1.129 31 S HN -0.095 nan 8.310 nan 0.000 0.630 32 L N 4.214 125.457 121.223 0.034 0.000 2.433 32 L HA 0.445 4.787 4.340 0.002 0.000 0.275 32 L C -0.113 176.779 176.870 0.037 0.000 1.128 32 L CA 0.626 55.494 54.840 0.046 0.000 0.875 32 L CB 0.159 42.268 42.059 0.084 0.000 1.171 32 L HN 0.423 nan 8.230 nan 0.000 0.463 33 K N 3.174 123.586 120.400 0.020 0.000 2.509 33 K HA 0.809 5.130 4.320 0.002 0.000 0.266 33 K C -1.608 174.988 176.600 -0.007 0.000 0.987 33 K CA -0.857 55.440 56.287 0.018 0.000 0.868 33 K CB 1.534 34.041 32.500 0.012 0.000 1.421 33 K HN 0.325 nan 8.250 nan 0.000 0.444 34 c N 1.406 120.009 118.600 0.005 0.000 2.481 34 c HA 0.380 4.951 4.570 0.002 0.000 0.324 34 c C -0.838 173.273 174.090 0.035 0.000 1.170 34 c CA -0.514 55.789 56.329 -0.045 0.000 1.361 34 c CB -0.809 41.721 42.510 0.034 0.000 1.977 34 c HN 0.952 nan 8.230 nan 0.000 0.459 35 Y N 1.938 122.228 120.300 -0.016 0.000 3.305 35 Y HA -0.243 4.308 4.550 0.002 0.000 0.214 35 Y C 1.599 177.503 175.900 0.006 0.000 1.185 35 Y CA 2.202 60.298 58.100 -0.008 0.000 1.326 35 Y CB -1.427 37.029 38.460 -0.007 0.000 1.367 35 Y HN 1.410 nan 8.280 nan 0.000 0.588 36 G N -1.079 107.766 108.800 0.075 0.000 2.234 36 G HA2 -0.337 3.625 3.960 0.002 0.000 0.260 36 G HA3 -0.337 3.625 3.960 0.002 0.000 0.260 36 G C 0.247 175.190 174.900 0.073 0.000 0.987 36 G CA 0.035 45.176 45.100 0.068 0.000 0.625 36 G HN 0.515 nan 8.290 nan 0.000 0.532 37 I N 3.800 124.424 120.570 0.090 0.000 2.352 37 I HA 0.278 4.450 4.170 0.002 0.000 0.290 37 I C -1.482 174.673 176.117 0.064 0.000 1.036 37 I CA -2.181 59.168 61.300 0.082 0.000 1.336 37 I CB 1.143 39.204 38.000 0.102 0.000 1.407 37 I HN -0.048 nan 8.210 nan 0.000 0.497 38 P HA 0.058 nan 4.420 nan 0.000 0.269 38 P C -0.831 176.504 177.300 0.059 0.000 1.209 38 P CA -0.234 62.894 63.100 0.047 0.000 0.776 38 P CB 1.191 32.914 31.700 0.038 0.000 0.876 39 M N 2.509 122.143 119.600 0.057 0.000 2.578 39 M HA 0.328 4.809 4.480 0.002 0.000 0.321 39 M C -0.372 175.983 176.300 0.092 0.000 1.182 39 M CA -1.245 54.093 55.300 0.063 0.000 0.965 39 M CB 1.181 33.807 32.600 0.044 0.000 1.694 39 M HN 0.201 nan 8.290 nan 0.000 0.461 40 L N 4.706 126.002 121.223 0.121 0.000 2.452 40 L HA 0.366 4.708 4.340 0.002 0.000 0.267 40 L C -1.938 175.014 176.870 0.136 0.000 1.188 40 L CA -1.675 53.243 54.840 0.130 0.000 0.821 40 L CB 0.346 42.510 42.059 0.175 0.000 1.102 40 L HN 0.520 nan 8.230 nan 0.000 0.470 41 P HA 0.049 nan 4.420 nan 0.000 0.274 41 P C -1.278 175.848 177.300 -0.290 0.000 1.246 41 P CA -0.538 62.521 63.100 -0.068 0.000 0.795 41 P CB 0.492 32.145 31.700 -0.079 0.000 1.006 42 N N -0.656 117.672 118.700 -0.619 0.000 2.445 42 N HA 0.016 4.757 4.740 0.002 0.000 0.264 42 N C 1.003 176.265 175.510 -0.413 0.000 1.227 42 N CA -0.092 52.407 53.050 -0.919 0.000 0.963 42 N CB -0.745 37.040 38.487 -1.171 0.000 1.188 42 N HN 0.403 nan 8.380 nan 0.000 0.491 43 T N -1.500 112.867 114.554 -0.312 0.000 2.897 43 T HA -0.175 4.176 4.350 0.002 0.000 0.271 43 T C 0.890 175.478 174.700 -0.185 0.000 1.084 43 T CA 1.530 63.507 62.100 -0.204 0.000 1.123 43 T CB -0.851 67.930 68.868 -0.146 0.000 0.865 43 T HN 0.681 nan 8.240 nan 0.000 0.496 44 N N 0.801 119.389 118.700 -0.187 0.000 2.396 44 N HA 0.014 4.755 4.740 0.002 0.000 0.180 44 N C 0.201 175.629 175.510 -0.136 0.000 1.028 44 N CA 0.537 53.503 53.050 -0.140 0.000 0.893 44 N CB -0.246 38.169 38.487 -0.120 0.000 0.967 44 N HN 0.290 nan 8.380 nan 0.000 0.440 45 T N 1.303 115.762 114.554 -0.157 0.000 2.916 45 T HA 0.058 4.409 4.350 0.002 0.000 0.303 45 T C -0.028 174.592 174.700 -0.134 0.000 1.025 45 T CA -0.078 61.946 62.100 -0.127 0.000 1.142 45 T CB 0.515 69.311 68.868 -0.121 0.000 0.947 45 T HN 0.112 nan 8.240 nan 0.000 0.544 46 N N 3.265 121.902 118.700 -0.105 0.000 2.405 46 N HA 0.394 5.135 4.740 0.002 0.000 0.299 46 N C -2.177 173.286 175.510 -0.077 0.000 1.075 46 N CA -1.429 51.558 53.050 -0.104 0.000 0.884 46 N CB 1.457 39.898 38.487 -0.076 0.000 1.194 46 N HN 0.425 nan 8.380 nan 0.000 0.491 47 P HA 0.173 nan 4.420 nan 0.000 0.272 47 P C -0.119 177.068 177.300 -0.187 0.000 1.223 47 P CA -0.080 62.956 63.100 -0.106 0.000 0.784 47 P CB 1.429 33.106 31.700 -0.039 0.000 0.923 48 K N 0.382 120.556 120.400 -0.377 0.000 2.379 48 K HA 0.072 4.393 4.320 0.002 0.000 0.194 48 K C -0.074 176.194 176.600 -0.552 0.000 1.031 48 K CA 0.677 56.610 56.287 -0.590 0.000 1.037 48 K CB -0.014 31.876 32.500 -1.017 0.000 0.824 48 K HN 0.447 nan 8.250 nan 0.000 0.516 49 Y N -0.268 120.042 120.300 0.018 0.000 2.545 49 Y HA 0.403 4.955 4.550 0.002 0.000 0.348 49 Y C -0.286 175.638 175.900 0.040 0.000 1.002 49 Y CA -1.972 56.148 58.100 0.034 0.000 1.039 49 Y CB 1.595 40.077 38.460 0.037 0.000 1.271 49 Y HN -0.353 nan 8.280 nan 0.000 0.467 50 V N 1.262 121.308 119.914 0.221 0.000 2.789 50 V HA 0.639 4.761 4.120 0.002 0.000 0.311 50 V C -1.205 174.982 176.094 0.155 0.000 1.073 50 V CA -0.947 61.443 62.300 0.150 0.000 0.921 50 V CB 2.019 33.905 31.823 0.106 0.000 1.009 50 V HN 0.462 nan 8.190 nan 0.000 0.426 51 L N 3.575 124.882 121.223 0.139 0.000 2.334 51 L HA 0.772 5.113 4.340 0.002 0.000 0.276 51 L C -0.219 176.745 176.870 0.157 0.000 1.014 51 L CA -0.398 54.526 54.840 0.140 0.000 0.815 51 L CB 2.009 44.140 42.059 0.119 0.000 1.268 51 L HN 0.611 nan 8.230 nan 0.000 0.428 52 V N 2.328 122.349 119.914 0.179 0.000 2.409 52 V HA 0.350 4.472 4.120 0.002 0.000 0.290 52 V C -0.125 176.073 176.094 0.173 0.000 1.017 52 V CA -0.824 61.604 62.300 0.214 0.000 0.841 52 V CB 1.553 33.550 31.823 0.290 0.000 1.003 52 V HN 0.708 nan 8.190 nan 0.000 0.426 53 E N 5.033 125.321 120.200 0.146 0.000 2.044 53 E HA 0.426 4.777 4.350 0.002 0.000 0.282 53 E C -1.069 175.580 176.600 0.080 0.000 1.031 53 E CA -0.432 56.033 56.400 0.109 0.000 0.824 53 E CB 0.759 30.514 29.700 0.091 0.000 1.076 53 E HN 0.602 nan 8.360 nan 0.000 0.395 54 L N 4.549 125.816 121.223 0.074 0.000 2.265 54 L HA 0.279 4.620 4.340 0.002 0.000 0.288 54 L C 0.068 176.932 176.870 -0.009 0.000 1.058 54 L CA -0.324 54.537 54.840 0.034 0.000 0.809 54 L CB 1.173 43.281 42.059 0.081 0.000 1.179 54 L HN 0.432 nan 8.230 nan 0.000 0.429 55 Q N 2.499 122.257 119.800 -0.070 0.000 2.394 55 Q HA 0.442 4.783 4.340 0.002 0.000 0.259 55 Q C 0.145 176.087 176.000 -0.096 0.000 1.021 55 Q CA -0.403 55.357 55.803 -0.073 0.000 0.805 55 Q CB 2.173 30.867 28.738 -0.072 0.000 1.226 55 Q HN 0.805 nan 8.270 nan 0.000 0.476 56 G N 1.017 109.774 108.800 -0.071 0.000 2.557 56 G HA2 0.374 4.335 3.960 0.002 0.000 0.302 56 G HA3 0.374 4.335 3.960 0.002 0.000 0.302 56 G C -0.248 174.616 174.900 -0.061 0.000 1.311 56 G CA -0.510 44.546 45.100 -0.073 0.000 1.030 56 G HN 0.504 nan 8.290 nan 0.000 0.509 57 S N -0.702 114.964 115.700 -0.057 0.000 2.569 57 S HA 0.031 4.503 4.470 0.002 0.000 0.274 57 S C 1.139 175.715 174.600 -0.040 0.000 1.353 57 S CA 0.498 58.670 58.200 -0.045 0.000 1.023 57 S CB 0.279 63.453 63.200 -0.043 0.000 0.876 57 S HN 0.890 nan 8.310 nan 0.000 0.540 58 N N 0.926 119.607 118.700 -0.032 0.000 2.721 58 N HA -0.239 4.503 4.740 0.002 0.000 0.249 58 N C -0.316 175.178 175.510 -0.027 0.000 1.072 58 N CA 0.591 53.625 53.050 -0.028 0.000 0.710 58 N CB -0.755 37.715 38.487 -0.027 0.000 0.993 58 N HN 0.624 nan 8.380 nan 0.000 0.547 59 K N -0.756 119.628 120.400 -0.027 0.000 3.148 59 K HA -0.180 4.141 4.320 0.002 0.000 0.267 59 K C -1.227 175.360 176.600 -0.021 0.000 0.996 59 K CA 1.175 57.449 56.287 -0.022 0.000 0.737 59 K CB -0.862 31.628 32.500 -0.017 0.000 1.308 59 K HN 0.403 nan 8.250 nan 0.000 0.470 60 K N 0.839 121.221 120.400 -0.030 0.000 2.182 60 K HA 0.468 4.790 4.320 0.002 0.000 0.262 60 K C 0.034 176.613 176.600 -0.035 0.000 0.957 60 K CA -0.444 55.822 56.287 -0.035 0.000 0.842 60 K CB 1.797 34.265 32.500 -0.053 0.000 1.099 60 K HN 0.143 nan 8.250 nan 0.000 0.438 61 T N 2.136 116.676 114.554 -0.023 0.000 2.916 61 T HA 0.612 4.963 4.350 0.002 0.000 0.305 61 T C -0.328 174.371 174.700 -0.002 0.000 1.119 61 T CA -0.616 61.480 62.100 -0.007 0.000 1.008 61 T CB 1.532 70.410 68.868 0.017 0.000 1.129 61 T HN 0.357 nan 8.240 nan 0.000 0.480 62 I N 1.552 122.132 120.570 0.017 0.000 2.686 62 I HA 0.428 4.599 4.170 0.002 0.000 0.295 62 I C -0.490 175.704 176.117 0.129 0.000 1.114 62 I CA -0.745 60.593 61.300 0.064 0.000 1.038 62 I CB 2.688 40.656 38.000 -0.054 0.000 1.238 62 I HN 0.541 nan 8.210 nan 0.000 0.420 63 T N 6.048 120.709 114.554 0.178 0.000 2.823 63 T HA 0.534 4.886 4.350 0.002 0.000 0.279 63 T C -0.677 174.163 174.700 0.234 0.000 0.998 63 T CA -0.444 61.761 62.100 0.175 0.000 0.994 63 T CB 1.666 70.620 68.868 0.143 0.000 0.960 63 T HN 0.126 nan 8.240 nan 0.000 0.448 64 L N 3.212 124.564 121.223 0.215 0.000 2.287 64 L HA 0.568 4.909 4.340 0.002 0.000 0.287 64 L C -0.251 176.729 176.870 0.184 0.000 1.022 64 L CA -0.430 54.544 54.840 0.225 0.000 0.814 64 L CB 1.391 43.571 42.059 0.201 0.000 1.217 64 L HN 0.664 nan 8.230 nan 0.000 0.420 65 M N 4.470 124.171 119.600 0.169 0.000 2.144 65 M HA 0.506 4.987 4.480 0.002 0.000 0.356 65 M C -1.523 174.866 176.300 0.149 0.000 1.217 65 M CA -0.393 54.981 55.300 0.123 0.000 1.087 65 M CB 0.623 33.251 32.600 0.046 0.000 1.609 65 M HN 0.352 nan 8.290 nan 0.000 0.467 66 L N 4.573 125.895 121.223 0.166 0.000 2.385 66 L HA 0.547 4.888 4.340 0.002 0.000 0.273 66 L C -0.251 176.765 176.870 0.243 0.000 0.990 66 L CA -0.380 54.574 54.840 0.191 0.000 0.821 66 L CB 1.773 43.929 42.059 0.162 0.000 1.279 66 L HN 0.625 nan 8.230 nan 0.000 0.412 67 R N 1.738 122.394 120.500 0.261 0.000 2.442 67 R HA 0.217 4.558 4.340 0.002 0.000 0.291 67 R C 0.881 177.273 176.300 0.153 0.000 1.069 67 R CA 0.043 56.307 56.100 0.274 0.000 1.022 67 R CB 0.577 31.016 30.300 0.233 0.000 0.976 67 R HN 0.585 nan 8.270 nan 0.000 0.443 68 R N 2.166 122.716 120.500 0.082 0.000 2.119 68 R HA -0.131 4.210 4.340 0.002 0.000 0.222 68 R C 1.918 178.245 176.300 0.045 0.000 1.088 68 R CA 1.224 57.353 56.100 0.048 0.000 0.984 68 R CB -0.317 29.981 30.300 -0.003 0.000 0.884 68 R HN 0.730 nan 8.270 nan 0.000 0.447 69 N N 1.834 120.535 118.700 0.001 0.000 2.137 69 N HA -0.190 4.552 4.740 0.002 0.000 0.190 69 N C 0.519 176.078 175.510 0.081 0.000 1.017 69 N CA 1.734 54.784 53.050 -0.000 0.000 0.859 69 N CB 0.064 38.513 38.487 -0.063 0.000 1.002 69 N HN 0.307 nan 8.380 nan 0.000 0.428 70 N N -0.308 118.447 118.700 0.092 0.000 2.081 70 N HA 0.038 4.779 4.740 0.002 0.000 0.230 70 N C 0.410 176.116 175.510 0.326 0.000 1.351 70 N CA -0.167 53.003 53.050 0.200 0.000 0.840 70 N CB -0.477 37.897 38.487 -0.189 0.000 1.189 70 N HN 0.182 nan 8.380 nan 0.000 0.503 71 L N 0.257 121.615 121.223 0.224 0.000 4.312 71 L HA -0.287 4.054 4.340 0.002 0.000 0.427 71 L C -0.674 176.363 176.870 0.279 0.000 1.149 71 L CA 0.741 55.691 54.840 0.183 0.000 0.978 71 L CB -1.391 40.689 42.059 0.035 0.000 1.963 71 L HN 0.165 nan 8.230 nan 0.000 0.970 72 Y N -0.622 119.711 120.300 0.054 0.000 2.379 72 Y HA 0.293 4.844 4.550 0.002 0.000 0.337 72 Y C 0.827 176.773 175.900 0.077 0.000 1.238 72 Y CA -0.760 57.359 58.100 0.033 0.000 1.405 72 Y CB 0.553 39.028 38.460 0.025 0.000 1.310 72 Y HN -0.271 nan 8.280 nan 0.000 0.569 73 V N 4.622 124.664 119.914 0.213 0.000 2.498 73 V HA 0.065 4.187 4.120 0.002 0.000 0.279 73 V C 0.735 177.041 176.094 0.354 0.000 1.048 73 V CA -0.060 62.392 62.300 0.253 0.000 0.967 73 V CB 1.112 33.077 31.823 0.236 0.000 0.988 73 V HN 0.847 nan 8.190 nan 0.000 0.473 74 M N 3.197 122.979 119.600 0.304 0.000 2.534 74 M HA 0.377 4.858 4.480 0.002 0.000 0.263 74 M C 0.924 177.417 176.300 0.322 0.000 1.152 74 M CA 0.841 56.322 55.300 0.303 0.000 1.145 74 M CB 0.516 33.193 32.600 0.129 0.000 1.333 74 M HN 0.792 nan 8.290 nan 0.000 0.477 75 G N -0.314 108.622 108.800 0.227 0.000 2.427 75 G HA2 0.466 4.427 3.960 0.002 0.000 0.306 75 G HA3 0.466 4.427 3.960 0.002 0.000 0.306 75 G C -2.333 172.707 174.900 0.234 0.000 1.280 75 G CA -0.714 44.460 45.100 0.124 0.000 0.837 75 G HN 0.267 nan 8.290 nan 0.000 0.482 76 Y N -0.743 119.602 120.300 0.074 0.000 2.552 76 Y HA 0.813 5.364 4.550 0.002 0.000 0.337 76 Y C -0.279 175.749 175.900 0.212 0.000 1.094 76 Y CA -0.954 57.220 58.100 0.123 0.000 1.028 76 Y CB 1.443 39.977 38.460 0.124 0.000 1.321 76 Y HN 0.929 nan 8.280 nan 0.000 0.456 77 S N 1.642 117.488 115.700 0.242 0.000 2.607 77 S HA 0.771 5.243 4.470 0.002 0.000 0.303 77 S C -1.517 173.216 174.600 0.222 0.000 1.086 77 S CA -0.645 57.670 58.200 0.192 0.000 0.995 77 S CB 2.257 65.545 63.200 0.147 0.000 1.084 77 S HN 0.892 nan 8.310 nan 0.000 0.507 78 D N -0.701 119.817 120.400 0.197 0.000 2.857 78 D HA 0.440 5.082 4.640 0.002 0.000 0.227 78 D C -3.464 172.941 176.300 0.174 0.000 1.192 78 D CA -1.882 52.223 54.000 0.175 0.000 0.857 78 D CB 1.465 42.378 40.800 0.189 0.000 1.645 78 D HN 0.186 nan 8.370 nan 0.000 0.482 79 P HA 0.271 nan 4.420 nan 0.000 0.268 79 P C -1.129 176.313 177.300 0.236 0.000 1.205 79 P CA -0.042 63.144 63.100 0.144 0.000 0.771 79 P CB 0.215 31.964 31.700 0.082 0.000 0.858 80 F N 1.426 121.386 119.950 0.016 0.000 2.654 80 F HA 0.387 4.915 4.527 0.003 0.000 0.308 80 F C 0.648 176.449 175.800 0.001 0.000 1.108 80 F CA -0.550 57.457 58.000 0.011 0.000 0.957 80 F CB 1.478 40.479 39.000 0.002 0.000 1.309 80 F HN 0.437 nan 8.300 nan 0.000 0.446 81 E N 0.405 120.036 120.200 -0.949 0.000 3.431 81 E HA -0.288 4.063 4.350 0.002 0.000 0.294 81 E C 0.684 177.133 176.600 -0.252 0.000 1.487 81 E CA 2.414 58.452 56.400 -0.605 0.000 2.027 81 E CB -1.055 28.395 29.700 -0.417 0.000 1.966 81 E HN 0.819 nan 8.360 nan 0.000 0.482 82 T N 0.088 114.557 114.554 -0.142 0.000 2.755 82 T HA -0.014 4.338 4.350 0.002 0.000 0.251 82 T C 0.704 175.377 174.700 -0.045 0.000 1.044 82 T CA 1.283 63.334 62.100 -0.082 0.000 1.154 82 T CB -0.201 68.634 68.868 -0.055 0.000 0.866 82 T HN 0.509 nan 8.240 nan 0.000 0.416 83 N N 1.168 119.856 118.700 -0.020 0.000 2.672 83 N HA 0.243 4.984 4.740 0.002 0.000 0.295 83 N C -1.142 174.389 175.510 0.035 0.000 1.924 83 N CA -0.369 52.685 53.050 0.008 0.000 0.851 83 N CB 0.579 39.068 38.487 0.003 0.000 1.281 83 N HN 0.242 nan 8.380 nan 0.000 0.494 84 K N 0.238 120.674 120.400 0.061 0.000 2.371 84 K HA 0.429 4.751 4.320 0.002 0.000 0.251 84 K C -1.278 175.408 176.600 0.144 0.000 0.934 84 K CA -0.671 55.685 56.287 0.114 0.000 0.798 84 K CB 2.711 35.322 32.500 0.184 0.000 1.204 84 K HN 0.310 nan 8.250 nan 0.000 0.427 85 c N 3.351 122.021 118.600 0.117 0.000 2.281 85 c HA 0.454 5.025 4.570 0.002 0.000 0.325 85 c C -0.187 173.943 174.090 0.067 0.000 1.282 85 c CA -0.567 55.827 56.329 0.108 0.000 1.640 85 c CB -0.177 42.392 42.510 0.099 0.000 2.288 85 c HN 0.844 nan 8.230 nan 0.000 0.507 86 R N 4.764 125.263 120.500 -0.001 0.000 2.338 86 R HA 0.544 4.885 4.340 0.002 0.000 0.317 86 R C -1.181 174.933 176.300 -0.311 0.000 0.968 86 R CA -0.408 55.531 56.100 -0.268 0.000 0.849 86 R CB 0.725 30.767 30.300 -0.431 0.000 1.128 86 R HN 0.833 nan 8.270 nan 0.000 0.448 87 Y N 0.896 120.986 120.300 -0.350 0.000 2.419 87 Y HA 0.493 5.044 4.550 0.002 0.000 0.328 87 Y C -0.633 174.957 175.900 -0.517 0.000 1.162 87 Y CA -0.946 56.975 58.100 -0.298 0.000 1.174 87 Y CB 1.136 39.494 38.460 -0.170 0.000 1.228 87 Y HN 0.399 nan 8.280 nan 0.000 0.473 88 H N 3.958 122.812 119.070 -0.361 0.000 2.924 88 H HA 0.490 5.048 4.556 0.002 0.000 0.333 88 H C -1.149 174.005 175.328 -0.290 0.000 0.979 88 H CA -0.625 55.123 56.048 -0.500 0.000 1.326 88 H CB 1.916 31.101 29.762 -0.962 0.000 1.600 88 H HN 0.655 nan 8.280 nan 0.000 0.520 89 I N 2.561 123.094 120.570 -0.062 0.000 2.460 89 I HA 0.196 4.367 4.170 0.002 0.000 0.298 89 I C -0.000 176.119 176.117 0.003 0.000 0.989 89 I CA -0.809 60.502 61.300 0.017 0.000 1.173 89 I CB 1.207 39.259 38.000 0.087 0.000 1.338 89 I HN 0.246 nan 8.210 nan 0.000 0.456 90 F N 2.989 122.957 119.950 0.030 0.000 2.506 90 F HA 0.031 4.559 4.527 0.003 0.000 0.351 90 F C 1.641 177.441 175.800 0.001 0.000 1.136 90 F CA 0.193 58.195 58.000 0.003 0.000 1.298 90 F CB 0.265 39.292 39.000 0.045 0.000 1.145 90 F HN 0.542 nan 8.300 nan 0.000 0.593 91 N N 1.186 120.031 118.700 0.241 0.000 2.272 91 N HA -0.204 4.537 4.740 0.002 0.000 0.185 91 N C 0.892 176.477 175.510 0.124 0.000 1.014 91 N CA 1.553 54.687 53.050 0.140 0.000 0.870 91 N CB -0.155 38.410 38.487 0.130 0.000 0.975 91 N HN 0.584 nan 8.380 nan 0.000 0.433 92 D N -0.763 119.714 120.400 0.128 0.000 2.325 92 D HA 0.033 4.675 4.640 0.002 0.000 0.225 92 D C -0.077 176.270 176.300 0.079 0.000 1.096 92 D CA -0.063 53.982 54.000 0.074 0.000 0.844 92 D CB -0.031 40.783 40.800 0.023 0.000 0.925 92 D HN 0.183 nan 8.370 nan 0.000 0.513 93 I N 1.478 122.113 120.570 0.107 0.000 2.385 93 I HA 0.349 4.521 4.170 0.002 0.000 0.294 93 I C 0.530 176.688 176.117 0.068 0.000 0.988 93 I CA -0.571 60.786 61.300 0.094 0.000 1.265 93 I CB 1.255 39.327 38.000 0.120 0.000 1.388 93 I HN 0.039 nan 8.210 nan 0.000 0.480 94 S N 2.901 118.632 115.700 0.051 0.000 2.651 94 S HA 0.888 5.359 4.470 0.002 0.000 0.279 94 S C 0.053 174.672 174.600 0.032 0.000 1.148 94 S CA -0.164 58.060 58.200 0.039 0.000 0.837 94 S CB 1.773 64.994 63.200 0.036 0.000 1.138 94 S HN 1.250 nan 8.310 nan 0.000 0.478 95 G N 1.390 110.205 108.800 0.025 0.000 2.582 95 G HA2 -0.320 3.642 3.960 0.002 0.000 0.288 95 G HA3 -0.320 3.642 3.960 0.002 0.000 0.288 95 G C 0.835 175.746 174.900 0.017 0.000 1.247 95 G CA 0.718 45.830 45.100 0.020 0.000 0.972 95 G HN 1.585 nan 8.290 nan 0.000 0.557 96 T N 0.606 115.172 114.554 0.019 0.000 2.721 96 T HA -0.141 4.211 4.350 0.002 0.000 0.268 96 T C 2.004 176.719 174.700 0.026 0.000 1.038 96 T CA 2.221 64.334 62.100 0.021 0.000 1.145 96 T CB -0.325 68.562 68.868 0.031 0.000 0.858 96 T HN 0.586 nan 8.240 nan 0.000 0.459 97 E N 0.505 120.730 120.200 0.041 0.000 2.160 97 E HA -0.141 4.210 4.350 0.002 0.000 0.195 97 E C 2.565 179.159 176.600 -0.009 0.000 0.991 97 E CA 0.757 57.181 56.400 0.040 0.000 0.810 97 E CB -0.064 29.675 29.700 0.066 0.000 0.742 97 E HN 0.433 nan 8.360 nan 0.000 0.466 98 R N 0.158 120.657 120.500 -0.001 0.000 2.115 98 R HA -0.134 4.207 4.340 0.002 0.000 0.230 98 R C 2.300 178.563 176.300 -0.061 0.000 1.111 98 R CA 0.999 57.091 56.100 -0.013 0.000 0.976 98 R CB -0.118 30.187 30.300 0.008 0.000 0.870 98 R HN 0.229 nan 8.270 nan 0.000 0.445 99 Q N 0.291 120.058 119.800 -0.055 0.000 2.269 99 Q HA -0.108 4.233 4.340 0.002 0.000 0.201 99 Q C 0.809 176.739 176.000 -0.117 0.000 0.946 99 Q CA 1.097 56.845 55.803 -0.091 0.000 0.877 99 Q CB 0.324 29.027 28.738 -0.060 0.000 0.963 99 Q HN 0.221 nan 8.270 nan 0.000 0.472 100 D N -0.518 119.829 120.400 -0.090 0.000 2.178 100 D HA -0.143 4.498 4.640 0.002 0.000 0.201 100 D C 1.760 177.917 176.300 -0.239 0.000 0.980 100 D CA 0.901 54.825 54.000 -0.126 0.000 0.842 100 D CB 0.097 40.854 40.800 -0.072 0.000 0.948 100 D HN 0.072 nan 8.370 nan 0.000 0.472 101 V N 0.617 120.391 119.914 -0.233 0.000 2.270 101 V HA -0.222 3.899 4.120 0.002 0.000 0.245 101 V C 2.375 178.323 176.094 -0.243 0.000 1.043 101 V CA 1.774 63.945 62.300 -0.215 0.000 1.014 101 V CB -0.523 31.235 31.823 -0.109 0.000 0.645 101 V HN 0.230 nan 8.190 nan 0.000 0.447 102 E N -0.066 119.911 120.200 -0.372 0.000 2.049 102 E HA -0.289 4.062 4.350 0.002 0.000 0.198 102 E C 2.266 178.588 176.600 -0.463 0.000 1.007 102 E CA 2.151 58.108 56.400 -0.738 0.000 0.809 102 E CB -0.231 28.987 29.700 -0.804 0.000 0.749 102 E HN 0.522 nan 8.360 nan 0.000 0.450 103 T N -0.859 113.524 114.554 -0.285 0.000 2.985 103 T HA -0.036 4.315 4.350 0.002 0.000 0.266 103 T C 1.590 176.227 174.700 -0.105 0.000 1.076 103 T CA 1.488 63.489 62.100 -0.165 0.000 1.135 103 T CB -0.067 68.730 68.868 -0.119 0.000 0.890 103 T HN 0.227 nan 8.240 nan 0.000 0.480 104 T N 1.381 115.869 114.554 -0.111 0.000 3.009 104 T HA 0.256 4.607 4.350 0.002 0.000 0.258 104 T C 1.848 176.526 174.700 -0.036 0.000 1.063 104 T CA 0.386 62.454 62.100 -0.053 0.000 1.139 104 T CB -0.024 68.805 68.868 -0.065 0.000 0.890 104 T HN 0.221 nan 8.240 nan 0.000 0.471 105 L N 0.199 121.387 121.223 -0.059 0.000 2.179 105 L HA 0.120 4.461 4.340 0.002 0.000 0.208 105 L C 0.545 177.424 176.870 0.014 0.000 1.096 105 L CA 0.579 55.419 54.840 0.001 0.000 0.779 105 L CB 0.139 42.214 42.059 0.026 0.000 0.922 105 L HN 0.244 nan 8.230 nan 0.000 0.443 106 c N 0.698 119.281 118.600 -0.029 0.000 3.169 106 c HA 0.266 4.837 4.570 0.002 0.000 0.232 106 c C -1.127 172.951 174.090 -0.021 0.000 1.316 106 c CA -0.971 55.362 56.329 0.006 0.000 1.545 106 c CB 0.140 42.685 42.510 0.058 0.000 1.785 106 c HN 0.214 nan 8.230 nan 0.000 0.454 107 P HA -0.087 nan 4.420 nan 0.000 0.239 107 P C -0.006 177.290 177.300 -0.007 0.000 1.184 107 P CA 0.997 64.087 63.100 -0.016 0.000 0.760 107 P CB 0.018 31.717 31.700 -0.002 0.000 0.884 108 N N 0.387 119.090 118.700 0.004 0.000 2.678 108 N HA 0.384 5.125 4.740 0.002 0.000 0.231 108 N C 0.046 175.563 175.510 0.012 0.000 1.038 108 N CA -0.381 52.676 53.050 0.011 0.000 0.932 108 N CB 0.375 38.874 38.487 0.021 0.000 1.176 108 N HN -0.045 nan 8.380 nan 0.000 0.511 109 A N 2.719 125.540 122.820 0.002 0.000 2.325 109 A HA 0.204 4.525 4.320 0.002 0.000 0.260 109 A C 1.076 178.668 177.584 0.015 0.000 1.133 109 A CA 0.062 52.101 52.037 0.004 0.000 0.801 109 A CB 0.107 19.104 19.000 -0.006 0.000 1.092 109 A HN 0.971 nan 8.150 nan 0.000 0.504 110 N N -1.575 117.136 118.700 0.018 0.000 2.282 110 N HA -0.270 4.471 4.740 0.002 0.000 0.222 110 N C 0.911 176.438 175.510 0.028 0.000 0.937 110 N CA 2.058 55.120 53.050 0.020 0.000 2.775 110 N CB -1.450 37.046 38.487 0.014 0.000 0.817 110 N HN 1.041 nan 8.380 nan 0.000 0.463 111 S N 1.254 116.974 115.700 0.034 0.000 2.618 111 S HA 0.225 4.696 4.470 0.002 0.000 0.242 111 S C 0.360 174.998 174.600 0.064 0.000 0.972 111 S CA -0.584 57.643 58.200 0.045 0.000 1.004 111 S CB 0.010 63.235 63.200 0.041 0.000 0.778 111 S HN 0.457 nan 8.310 nan 0.000 0.459 112 R N 0.179 120.722 120.500 0.073 0.000 2.599 112 R HA 0.787 5.128 4.340 0.002 0.000 0.295 112 R C -0.842 175.510 176.300 0.087 0.000 0.963 112 R CA -0.919 55.247 56.100 0.110 0.000 0.883 112 R CB 1.719 32.122 30.300 0.173 0.000 1.171 112 R HN 0.129 nan 8.270 nan 0.000 0.450 113 V N -0.963 118.933 119.914 -0.029 0.000 2.962 113 V HA 0.631 4.753 4.120 0.002 0.000 0.313 113 V C -0.371 175.381 176.094 -0.570 0.000 1.099 113 V CA -0.887 61.303 62.300 -0.184 0.000 0.971 113 V CB 2.110 33.843 31.823 -0.151 0.000 1.028 113 V HN 0.829 nan 8.190 nan 0.000 0.430 114 S N 1.842 117.158 115.700 -0.640 0.000 2.616 114 S HA 0.651 5.123 4.470 0.002 0.000 0.277 114 S C -0.353 173.832 174.600 -0.692 0.000 1.234 114 S CA -0.671 56.980 58.200 -0.915 0.000 1.028 114 S CB 0.968 63.820 63.200 -0.580 0.000 0.988 114 S HN 0.848 nan 8.310 nan 0.000 0.522 115 K N 2.352 122.290 120.400 -0.770 0.000 2.731 115 K HA 0.216 4.538 4.320 0.002 0.000 0.257 115 K C -1.309 175.030 176.600 -0.436 0.000 1.032 115 K CA -0.245 55.702 56.287 -0.566 0.000 0.983 115 K CB 0.407 32.531 32.500 -0.627 0.000 1.248 115 K HN 0.694 nan 8.250 nan 0.000 0.484 116 N N 2.636 121.169 118.700 -0.279 0.000 2.424 116 N HA 0.267 5.009 4.740 0.002 0.000 0.257 116 N C -0.303 175.109 175.510 -0.164 0.000 1.250 116 N CA -0.308 52.627 53.050 -0.191 0.000 0.946 116 N CB 1.051 39.459 38.487 -0.132 0.000 1.175 116 N HN 0.342 nan 8.380 nan 0.000 0.477 117 I N 1.664 122.109 120.570 -0.208 0.000 2.287 117 I HA 0.094 4.265 4.170 0.002 0.000 0.290 117 I C 0.405 176.307 176.117 -0.360 0.000 1.069 117 I CA -0.303 60.756 61.300 -0.403 0.000 1.237 117 I CB 0.305 37.949 38.000 -0.593 0.000 1.418 117 I HN 0.438 nan 8.210 nan 0.000 0.481 118 N N 7.070 125.605 118.700 -0.275 0.000 2.530 118 N HA 0.058 4.799 4.740 0.002 0.000 0.216 118 N C -0.667 174.890 175.510 0.078 0.000 1.315 118 N CA 0.487 53.497 53.050 -0.066 0.000 0.858 118 N CB -0.247 38.249 38.487 0.016 0.000 1.138 118 N HN 0.490 nan 8.380 nan 0.000 0.473 119 F N -1.915 118.140 119.950 0.175 0.000 2.789 119 F HA 0.427 4.955 4.527 0.002 0.000 0.319 119 F C -0.420 175.527 175.800 0.246 0.000 1.168 119 F CA -1.727 56.378 58.000 0.174 0.000 0.934 119 F CB 0.505 39.601 39.000 0.160 0.000 1.375 119 F HN -0.171 nan 8.300 nan 0.000 0.480 120 D N -0.994 119.671 120.400 0.442 0.000 2.569 120 D HA 0.448 5.089 4.640 0.002 0.000 0.266 120 D C 0.418 176.712 176.300 -0.011 0.000 1.164 120 D CA -0.241 53.876 54.000 0.195 0.000 1.071 120 D CB 1.363 42.197 40.800 0.057 0.000 1.183 120 D HN 0.630 nan 8.370 nan 0.000 0.613 121 S N -1.767 113.575 115.700 -0.596 0.000 2.593 121 S HA 0.076 4.547 4.470 0.002 0.000 0.217 121 S C 0.629 174.987 174.600 -0.403 0.000 0.966 121 S CA -0.563 57.157 58.200 -0.800 0.000 0.914 121 S CB -0.438 61.966 63.200 -1.327 0.000 0.776 121 S HN 0.317 nan 8.310 nan 0.000 0.523 122 R N 0.380 120.745 120.500 -0.226 0.000 2.543 122 R HA 0.186 4.527 4.340 0.002 0.000 0.277 122 R C 0.466 176.689 176.300 -0.130 0.000 1.074 122 R CA -0.320 55.667 56.100 -0.189 0.000 1.076 122 R CB 0.157 30.419 30.300 -0.064 0.000 0.993 122 R HN 0.208 nan 8.270 nan 0.000 0.459 123 Y N 2.908 123.171 120.300 -0.061 0.000 2.102 123 Y HA -0.184 4.367 4.550 0.002 0.000 0.280 123 Y C -0.645 175.231 175.900 -0.040 0.000 1.178 123 Y CA 1.540 59.611 58.100 -0.049 0.000 1.146 123 Y CB -1.551 36.884 38.460 -0.041 0.000 0.968 123 Y HN 0.604 nan 8.280 nan 0.000 0.504 124 P HA -0.177 nan 4.420 nan 0.000 0.216 124 P C 1.579 178.890 177.300 0.017 0.000 1.154 124 P CA 2.935 66.068 63.100 0.054 0.000 0.865 124 P CB -0.137 31.590 31.700 0.044 0.000 0.789 125 T N -0.947 113.611 114.554 0.006 0.000 2.812 125 T HA -0.037 4.314 4.350 0.002 0.000 0.264 125 T C 1.788 176.418 174.700 -0.117 0.000 1.042 125 T CA 0.944 63.025 62.100 -0.031 0.000 1.140 125 T CB -0.879 68.001 68.868 0.019 0.000 0.870 125 T HN 0.055 nan 8.240 nan 0.000 0.445 126 L N 0.954 122.141 121.223 -0.061 0.000 2.027 126 L HA -0.077 4.264 4.340 0.002 0.000 0.206 126 L C 2.942 179.766 176.870 -0.076 0.000 1.074 126 L CA 1.085 55.874 54.840 -0.086 0.000 0.745 126 L CB -0.626 41.466 42.059 0.054 0.000 0.898 126 L HN 0.171 nan 8.230 nan 0.000 0.433 127 E N -0.144 120.048 120.200 -0.013 0.000 2.070 127 E HA -0.260 4.091 4.350 0.002 0.000 0.197 127 E C 2.266 178.834 176.600 -0.053 0.000 1.004 127 E CA 1.738 58.124 56.400 -0.024 0.000 0.805 127 E CB -0.570 29.124 29.700 -0.010 0.000 0.744 127 E HN 0.342 nan 8.360 nan 0.000 0.451 128 S N 0.531 116.193 115.700 -0.063 0.000 2.343 128 S HA -0.145 4.326 4.470 0.002 0.000 0.219 128 S C 1.751 176.292 174.600 -0.097 0.000 1.033 128 S CA 1.298 59.458 58.200 -0.067 0.000 1.014 128 S CB 0.062 63.228 63.200 -0.055 0.000 0.915 128 S HN 0.056 nan 8.310 nan 0.000 0.435 129 K N 1.709 121.999 120.400 -0.183 0.000 2.147 129 K HA 0.135 4.456 4.320 0.002 0.000 0.205 129 K C 2.142 178.667 176.600 -0.125 0.000 1.049 129 K CA 1.130 57.290 56.287 -0.211 0.000 0.936 129 K CB -1.154 31.041 32.500 -0.509 0.000 0.722 129 K HN 0.457 nan 8.250 nan 0.000 0.446 130 A N 0.777 123.530 122.820 -0.112 0.000 2.178 130 A HA 0.106 4.428 4.320 0.002 0.000 0.218 130 A C 1.434 178.995 177.584 -0.038 0.000 1.157 130 A CA 1.266 53.268 52.037 -0.058 0.000 0.689 130 A CB -0.683 18.288 19.000 -0.049 0.000 0.787 130 A HN 0.426 nan 8.150 nan 0.000 0.465 131 G N -1.894 106.882 108.800 -0.040 0.000 2.176 131 G HA2 -0.129 3.833 3.960 0.002 0.000 0.252 131 G HA3 -0.129 3.833 3.960 0.002 0.000 0.252 131 G C 0.011 174.895 174.900 -0.026 0.000 1.024 131 G CA 0.312 45.396 45.100 -0.027 0.000 0.755 131 G HN 0.905 nan 8.290 nan 0.000 0.507 132 V N -0.580 119.315 119.914 -0.031 0.000 2.864 132 V HA 0.496 4.617 4.120 0.002 0.000 0.314 132 V C 1.429 177.506 176.094 -0.028 0.000 1.073 132 V CA -0.343 61.939 62.300 -0.031 0.000 0.956 132 V CB 1.834 33.635 31.823 -0.037 0.000 1.023 132 V HN 0.230 nan 8.190 nan 0.000 0.435 133 K N 0.806 121.190 120.400 -0.026 0.000 2.021 133 K HA 0.101 4.422 4.320 0.002 0.000 0.205 133 K C 0.579 177.163 176.600 -0.027 0.000 1.047 133 K CA 1.093 57.366 56.287 -0.023 0.000 0.943 133 K CB 0.224 32.712 32.500 -0.020 0.000 0.725 133 K HN 0.593 nan 8.250 nan 0.000 0.439 134 S N 0.149 115.827 115.700 -0.037 0.000 2.540 134 S HA 0.242 4.714 4.470 0.002 0.000 0.275 134 S C -1.196 173.362 174.600 -0.069 0.000 1.123 134 S CA -1.084 57.086 58.200 -0.051 0.000 0.907 134 S CB 1.362 64.533 63.200 -0.048 0.000 1.081 134 S HN 0.314 nan 8.310 nan 0.000 0.476 135 R N 2.560 122.999 120.500 -0.102 0.000 2.543 135 R HA 0.534 4.875 4.340 0.002 0.000 0.277 135 R C 0.375 176.601 176.300 -0.123 0.000 1.074 135 R CA 0.650 56.676 56.100 -0.124 0.000 1.076 135 R CB 0.300 30.481 30.300 -0.198 0.000 0.993 135 R HN 1.380 nan 8.270 nan 0.000 0.459 136 S N 0.732 116.365 115.700 -0.111 0.000 1.243 136 S HA -0.198 4.274 4.470 0.002 0.000 0.253 136 S C 1.180 175.734 174.600 -0.077 0.000 0.642 136 S CA 0.221 58.368 58.200 -0.089 0.000 0.990 136 S CB -1.314 61.848 63.200 -0.063 0.000 0.974 136 S HN 0.700 nan 8.310 nan 0.000 0.486 137 Q N 1.490 121.248 119.800 -0.070 0.000 2.378 137 Q HA 0.315 4.656 4.340 0.002 0.000 0.205 137 Q C 0.720 176.676 176.000 -0.074 0.000 0.954 137 Q CA 1.226 56.992 55.803 -0.061 0.000 0.901 137 Q CB 0.571 29.280 28.738 -0.049 0.000 0.981 137 Q HN 0.778 nan 8.270 nan 0.000 0.483 138 V N 0.040 119.899 119.914 -0.092 0.000 2.398 138 V HA 0.257 4.379 4.120 0.002 0.000 0.286 138 V C -0.662 175.345 176.094 -0.145 0.000 1.026 138 V CA -0.810 61.431 62.300 -0.098 0.000 0.868 138 V CB 1.587 33.362 31.823 -0.080 0.000 0.982 138 V HN 0.107 nan 8.190 nan 0.000 0.443 139 Q N 4.146 123.854 119.800 -0.154 0.000 2.417 139 Q HA 0.448 4.790 4.340 0.002 0.000 0.241 139 Q C -1.156 174.664 176.000 -0.301 0.000 1.008 139 Q CA -0.518 55.146 55.803 -0.232 0.000 0.901 139 Q CB 1.296 29.925 28.738 -0.181 0.000 1.259 139 Q HN 0.611 nan 8.270 nan 0.000 0.489 140 L N 0.210 121.122 121.223 -0.519 0.000 2.333 140 L HA 0.836 5.177 4.340 0.002 0.000 0.269 140 L C 0.116 176.701 176.870 -0.475 0.000 1.010 140 L CA 0.092 54.605 54.840 -0.546 0.000 0.818 140 L CB 1.871 43.446 42.059 -0.806 0.000 1.306 140 L HN 0.826 nan 8.230 nan 0.000 0.430 141 G N 1.542 110.202 108.800 -0.234 0.000 2.358 141 G HA2 0.253 4.214 3.960 0.002 0.000 0.301 141 G HA3 0.253 4.214 3.960 0.002 0.000 0.301 141 G C 0.236 175.048 174.900 -0.146 0.000 1.539 141 G CA -0.777 44.246 45.100 -0.128 0.000 0.893 141 G HN 0.302 nan 8.290 nan 0.000 0.636 142 I N 0.102 120.534 120.570 -0.230 0.000 2.163 142 I HA -0.167 4.004 4.170 0.002 0.000 0.243 142 I C 2.757 178.790 176.117 -0.139 0.000 1.085 142 I CA 1.730 62.891 61.300 -0.230 0.000 1.347 142 I CB -0.619 37.083 38.000 -0.496 0.000 1.044 142 I HN 0.577 nan 8.210 nan 0.000 0.408 143 Q N 0.086 119.807 119.800 -0.131 0.000 2.245 143 Q HA 0.027 4.368 4.340 0.002 0.000 0.201 143 Q C 2.200 178.158 176.000 -0.069 0.000 0.955 143 Q CA 0.799 56.550 55.803 -0.087 0.000 0.870 143 Q CB -0.136 28.559 28.738 -0.072 0.000 0.945 143 Q HN 0.484 nan 8.270 nan 0.000 0.461 144 I N -0.365 120.159 120.570 -0.077 0.000 2.226 144 I HA -0.259 3.912 4.170 0.002 0.000 0.245 144 I C 1.821 177.913 176.117 -0.040 0.000 1.100 144 I CA 0.634 61.895 61.300 -0.065 0.000 1.374 144 I CB -0.115 37.830 38.000 -0.091 0.000 1.057 144 I HN 0.253 nan 8.210 nan 0.000 0.413 145 L N 0.965 122.168 121.223 -0.034 0.000 2.005 145 L HA -0.249 4.093 4.340 0.002 0.000 0.207 145 L C 2.014 178.892 176.870 0.013 0.000 1.072 145 L CA 2.108 56.956 54.840 0.013 0.000 0.744 145 L CB -0.764 41.312 42.059 0.028 0.000 0.895 145 L HN 0.177 nan 8.230 nan 0.000 0.433 146 D N -1.113 119.274 120.400 -0.022 0.000 2.106 146 D HA -0.208 4.434 4.640 0.002 0.000 0.191 146 D C 2.158 178.431 176.300 -0.045 0.000 0.997 146 D CA 1.790 55.766 54.000 -0.040 0.000 0.834 146 D CB -0.008 40.760 40.800 -0.054 0.000 0.956 146 D HN 0.515 nan 8.370 nan 0.000 0.448 147 S N -0.622 115.052 115.700 -0.043 0.000 2.402 147 S HA -0.126 4.346 4.470 0.002 0.000 0.229 147 S C 1.787 176.355 174.600 -0.052 0.000 1.021 147 S CA 1.045 59.217 58.200 -0.046 0.000 0.974 147 S CB -0.575 62.600 63.200 -0.040 0.000 0.800 147 S HN 0.300 nan 8.310 nan 0.000 0.484 148 N N 1.420 120.101 118.700 -0.031 0.000 2.188 148 N HA 0.153 4.894 4.740 0.002 0.000 0.184 148 N C 1.587 177.027 175.510 -0.116 0.000 1.018 148 N CA 1.025 54.063 53.050 -0.020 0.000 0.858 148 N CB -0.352 38.194 38.487 0.098 0.000 0.989 148 N HN 0.358 nan 8.380 nan 0.000 0.426 149 I N 0.016 120.512 120.570 -0.123 0.000 2.226 149 I HA -0.171 4.000 4.170 0.002 0.000 0.245 149 I C 2.299 178.276 176.117 -0.233 0.000 1.100 149 I CA 1.167 62.315 61.300 -0.253 0.000 1.374 149 I CB -0.580 37.340 38.000 -0.133 0.000 1.057 149 I HN 0.237 nan 8.210 nan 0.000 0.413 150 G N 0.293 109.008 108.800 -0.141 0.000 2.559 150 G HA2 -0.208 3.753 3.960 0.002 0.000 0.216 150 G HA3 -0.208 3.753 3.960 0.002 0.000 0.216 150 G C 1.642 176.475 174.900 -0.112 0.000 1.126 150 G CA 0.324 45.360 45.100 -0.107 0.000 0.778 150 G HN 0.303 nan 8.290 nan 0.000 0.543 151 K N -0.602 119.706 120.400 -0.154 0.000 2.444 151 K HA 0.269 4.590 4.320 0.002 0.000 0.193 151 K C 1.271 177.721 176.600 -0.250 0.000 1.024 151 K CA 0.039 56.239 56.287 -0.146 0.000 1.077 151 K CB 0.189 32.613 32.500 -0.127 0.000 0.833 151 K HN 0.222 nan 8.250 nan 0.000 0.517 152 I N -1.865 118.479 120.570 -0.377 0.000 3.990 152 I HA -0.002 4.170 4.170 0.002 0.000 0.275 152 I C 0.513 176.469 176.117 -0.267 0.000 1.157 152 I CA 0.151 61.059 61.300 -0.652 0.000 1.338 152 I CB -0.280 37.144 38.000 -0.960 0.000 1.588 152 I HN -0.236 nan 8.210 nan 0.000 0.441 153 S N 1.656 117.226 115.700 -0.217 0.000 2.611 153 S HA 0.267 4.738 4.470 0.002 0.000 0.317 153 S C 1.282 175.911 174.600 0.049 0.000 1.208 153 S CA 1.116 59.278 58.200 -0.062 0.000 1.217 153 S CB -0.723 62.423 63.200 -0.089 0.000 1.085 153 S HN 0.743 nan 8.310 nan 0.000 0.529 154 G N 2.397 111.308 108.800 0.186 0.000 2.176 154 G HA2 -0.255 3.706 3.960 0.002 0.000 0.253 154 G HA3 -0.255 3.706 3.960 0.002 0.000 0.253 154 G C 0.249 175.341 174.900 0.320 0.000 0.979 154 G CA 0.054 45.316 45.100 0.269 0.000 0.641 154 G HN 1.697 nan 8.290 nan 0.000 0.530 155 V N -0.936 119.163 119.914 0.308 0.000 2.583 155 V HA 0.702 4.823 4.120 0.002 0.000 0.287 155 V C 1.747 178.097 176.094 0.426 0.000 1.051 155 V CA 0.401 62.880 62.300 0.298 0.000 1.010 155 V CB 1.470 33.433 31.823 0.234 0.000 0.988 155 V HN 0.388 nan 8.190 nan 0.000 0.478 156 M N 3.819 123.617 119.600 0.330 0.000 2.163 156 M HA -0.077 4.404 4.480 0.002 0.000 0.258 156 M C 0.892 177.249 176.300 0.096 0.000 1.071 156 M CA 2.259 57.726 55.300 0.278 0.000 1.093 156 M CB 0.065 32.757 32.600 0.153 0.000 1.285 156 M HN 0.839 nan 8.290 nan 0.000 0.420 157 S N -1.572 114.170 115.700 0.071 0.000 2.599 157 S HA 0.560 5.031 4.470 0.002 0.000 0.294 157 S C -0.642 174.004 174.600 0.077 0.000 1.094 157 S CA -0.730 57.429 58.200 -0.068 0.000 0.931 157 S CB 1.686 64.856 63.200 -0.049 0.000 1.093 157 S HN 0.495 nan 8.310 nan 0.000 0.488 158 F N -1.660 118.316 119.950 0.043 0.000 3.142 158 F HA 0.453 4.982 4.527 0.002 0.000 0.376 158 F C 0.062 175.892 175.800 0.051 0.000 1.161 158 F CA -0.395 57.631 58.000 0.043 0.000 0.988 158 F CB -0.753 38.271 39.000 0.040 0.000 1.457 158 F HN 0.589 nan 8.300 nan 0.000 0.516 159 T N 1.256 115.923 114.554 0.188 0.000 0.541 159 T HA -0.195 4.156 4.350 0.002 0.000 0.774 159 T C 0.828 175.710 174.700 0.304 0.000 0.992 159 T CA 0.811 63.022 62.100 0.185 0.000 4.077 159 T CB -0.192 68.761 68.868 0.143 0.000 2.303 159 T HN 0.658 nan 8.240 nan 0.000 0.398 160 E N 1.636 121.984 120.200 0.245 0.000 2.058 160 E HA -0.187 4.165 4.350 0.002 0.000 0.194 160 E C 2.172 178.930 176.600 0.264 0.000 0.997 160 E CA 1.769 58.370 56.400 0.336 0.000 0.801 160 E CB -0.047 29.824 29.700 0.285 0.000 0.746 160 E HN 0.564 nan 8.360 nan 0.000 0.450 161 K N 0.043 120.530 120.400 0.145 0.000 1.987 161 K HA -0.208 4.114 4.320 0.002 0.000 0.216 161 K C 2.117 178.776 176.600 0.099 0.000 1.051 161 K CA 2.256 58.588 56.287 0.074 0.000 0.942 161 K CB -0.299 32.234 32.500 0.054 0.000 0.722 161 K HN 0.053 nan 8.250 nan 0.000 0.444 162 T N 0.869 115.499 114.554 0.127 0.000 2.624 162 T HA -0.237 4.114 4.350 0.002 0.000 0.268 162 T C 1.754 176.532 174.700 0.131 0.000 1.041 162 T CA 2.045 64.209 62.100 0.108 0.000 1.159 162 T CB -0.339 68.603 68.868 0.123 0.000 0.863 162 T HN 0.493 nan 8.240 nan 0.000 0.434 163 E N 0.729 121.077 120.200 0.247 0.000 2.110 163 E HA -0.086 4.265 4.350 0.002 0.000 0.193 163 E C 2.358 179.160 176.600 0.337 0.000 0.988 163 E CA 0.919 57.498 56.400 0.299 0.000 0.804 163 E CB -0.246 29.762 29.700 0.514 0.000 0.745 163 E HN 0.489 nan 8.360 nan 0.000 0.458 164 A N 0.949 123.938 122.820 0.283 0.000 1.933 164 A HA -0.217 4.104 4.320 0.002 0.000 0.218 164 A C 1.987 179.607 177.584 0.060 0.000 1.175 164 A CA 1.567 53.680 52.037 0.127 0.000 0.628 164 A CB -0.471 18.452 19.000 -0.129 0.000 0.814 164 A HN 0.331 nan 8.150 nan 0.000 0.444 165 E N -1.418 118.811 120.200 0.048 0.000 2.106 165 E HA -0.162 4.190 4.350 0.002 0.000 0.192 165 E C 1.715 178.324 176.600 0.016 0.000 0.984 165 E CA 1.235 57.644 56.400 0.016 0.000 0.806 165 E CB -0.220 29.491 29.700 0.018 0.000 0.750 165 E HN 0.732 nan 8.360 nan 0.000 0.458 166 F N 1.218 121.122 119.950 -0.077 0.000 2.075 166 F HA -0.197 4.332 4.527 0.002 0.000 0.297 166 F C 1.768 177.507 175.800 -0.102 0.000 1.113 166 F CA 1.030 58.947 58.000 -0.139 0.000 1.218 166 F CB -0.270 38.571 39.000 -0.264 0.000 0.984 166 F HN -0.042 nan 8.300 nan 0.000 0.472 167 L N 0.466 121.413 121.223 -0.461 0.000 2.141 167 L HA -0.131 4.210 4.340 0.002 0.000 0.209 167 L C 2.477 179.227 176.870 -0.199 0.000 1.094 167 L CA 1.252 55.813 54.840 -0.466 0.000 0.763 167 L CB -1.672 40.355 42.059 -0.054 0.000 0.908 167 L HN 0.312 nan 8.230 nan 0.000 0.437 168 L N -1.351 119.827 121.223 -0.074 0.000 2.017 168 L HA -0.207 4.134 4.340 0.002 0.000 0.208 168 L C 2.481 179.324 176.870 -0.045 0.000 1.073 168 L CA 0.789 55.630 54.840 0.003 0.000 0.745 168 L CB -0.480 41.582 42.059 0.004 0.000 0.894 168 L HN 0.060 nan 8.230 nan 0.000 0.432 169 V N -0.261 119.590 119.914 -0.105 0.000 2.358 169 V HA -0.231 3.890 4.120 0.002 0.000 0.246 169 V C 2.677 178.719 176.094 -0.087 0.000 1.047 169 V CA 1.701 63.943 62.300 -0.097 0.000 1.035 169 V CB -0.896 30.874 31.823 -0.087 0.000 0.658 169 V HN 0.464 nan 8.190 nan 0.000 0.452 170 A N -0.015 122.682 122.820 -0.205 0.000 1.898 170 A HA -0.114 4.208 4.320 0.002 0.000 0.216 170 A C 2.171 179.711 177.584 -0.075 0.000 1.181 170 A CA 1.690 53.612 52.037 -0.192 0.000 0.620 170 A CB -0.505 18.189 19.000 -0.512 0.000 0.819 170 A HN 0.501 nan 8.150 nan 0.000 0.442 171 I N -0.569 119.960 120.570 -0.069 0.000 2.315 171 I HA -0.276 3.895 4.170 0.002 0.000 0.248 171 I C 2.739 178.894 176.117 0.063 0.000 1.117 171 I CA 1.252 62.554 61.300 0.003 0.000 1.404 171 I CB -0.327 37.668 38.000 -0.009 0.000 1.071 171 I HN 0.417 nan 8.210 nan 0.000 0.419 172 Q N 0.032 119.882 119.800 0.083 0.000 2.079 172 Q HA -0.119 4.223 4.340 0.002 0.000 0.200 172 Q C 2.140 178.222 176.000 0.136 0.000 0.974 172 Q CA 1.357 57.225 55.803 0.107 0.000 0.840 172 Q CB -0.042 28.731 28.738 0.059 0.000 0.898 172 Q HN 0.505 nan 8.270 nan 0.000 0.430 173 M N -0.638 119.046 119.600 0.140 0.000 2.561 173 M HA -0.018 4.463 4.480 0.002 0.000 0.238 173 M C 1.094 177.582 176.300 0.313 0.000 1.131 173 M CA 0.301 55.747 55.300 0.243 0.000 1.046 173 M CB 0.738 33.462 32.600 0.205 0.000 1.532 173 M HN 0.025 nan 8.290 nan 0.000 0.497 174 V N -2.254 117.788 119.914 0.214 0.000 3.240 174 V HA 0.043 4.164 4.120 0.002 0.000 0.218 174 V C 1.845 177.980 176.094 0.067 0.000 1.190 174 V CA 0.832 63.265 62.300 0.222 0.000 1.280 174 V CB 0.287 32.264 31.823 0.255 0.000 1.244 174 V HN 0.189 nan 8.190 nan 0.000 0.512 175 S N 0.143 115.863 115.700 0.033 0.000 2.357 175 S HA -0.117 4.354 4.470 0.002 0.000 0.221 175 S C 1.843 176.387 174.600 -0.094 0.000 1.031 175 S CA 1.183 59.353 58.200 -0.050 0.000 0.982 175 S CB -0.222 62.942 63.200 -0.059 0.000 0.853 175 S HN 0.545 nan 8.310 nan 0.000 0.458 176 E N 2.087 122.286 120.200 -0.002 0.000 2.077 176 E HA -0.064 4.288 4.350 0.002 0.000 0.193 176 E C 2.308 178.984 176.600 0.126 0.000 0.989 176 E CA 1.148 57.595 56.400 0.079 0.000 0.800 176 E CB -0.596 29.217 29.700 0.189 0.000 0.746 176 E HN 0.502 nan 8.360 nan 0.000 0.452 177 A N 1.521 124.414 122.820 0.122 0.000 1.972 177 A HA -0.040 4.281 4.320 0.002 0.000 0.219 177 A C 2.403 179.982 177.584 -0.009 0.000 1.169 177 A CA 1.882 53.995 52.037 0.127 0.000 0.635 177 A CB -0.442 18.669 19.000 0.185 0.000 0.810 177 A HN 0.267 nan 8.150 nan 0.000 0.446 178 A N -0.116 122.636 122.820 -0.114 0.000 1.929 178 A HA -0.091 4.230 4.320 0.002 0.000 0.216 178 A C 2.219 179.684 177.584 -0.199 0.000 1.176 178 A CA 1.207 53.132 52.037 -0.186 0.000 0.628 178 A CB -0.395 18.474 19.000 -0.217 0.000 0.816 178 A HN 0.543 nan 8.150 nan 0.000 0.444 179 R N -1.792 118.502 120.500 -0.343 0.000 2.096 179 R HA -0.029 4.312 4.340 0.002 0.000 0.235 179 R C -0.595 175.348 176.300 -0.594 0.000 1.127 179 R CA 0.783 56.503 56.100 -0.635 0.000 0.968 179 R CB -0.186 29.291 30.300 -1.372 0.000 0.861 179 R HN 0.476 nan 8.270 nan 0.000 0.440 180 F N 0.204 120.153 119.950 -0.002 0.000 2.496 180 F HA 0.281 4.809 4.527 0.002 0.000 0.341 180 F C 0.888 176.748 175.800 0.099 0.000 1.134 180 F CA -1.081 56.973 58.000 0.091 0.000 0.968 180 F CB 1.733 40.814 39.000 0.134 0.000 1.205 180 F HN -0.402 nan 8.300 nan 0.000 0.436 181 K N 1.799 122.368 120.400 0.282 0.000 2.089 181 K HA -0.263 4.058 4.320 0.002 0.000 0.210 181 K C 1.875 178.592 176.600 0.196 0.000 1.048 181 K CA 1.694 58.096 56.287 0.191 0.000 0.926 181 K CB -0.645 31.960 32.500 0.175 0.000 0.714 181 K HN 0.683 nan 8.250 nan 0.000 0.448 182 Y N 0.588 120.987 120.300 0.165 0.000 2.081 182 Y HA -0.214 4.338 4.550 0.002 0.000 0.280 182 Y C 1.795 177.746 175.900 0.085 0.000 1.163 182 Y CA 2.071 60.226 58.100 0.092 0.000 1.135 182 Y CB -0.168 38.322 38.460 0.049 0.000 0.970 182 Y HN 0.030 nan 8.280 nan 0.000 0.498 183 I N -0.063 120.627 120.570 0.200 0.000 2.546 183 I HA -0.221 3.950 4.170 0.002 0.000 0.255 183 I C 2.445 178.632 176.117 0.116 0.000 1.163 183 I CA 1.461 62.845 61.300 0.140 0.000 1.457 183 I CB -0.484 37.682 38.000 0.276 0.000 1.092 183 I HN 0.384 nan 8.210 nan 0.000 0.434 184 E N 1.881 122.168 120.200 0.145 0.000 2.031 184 E HA -0.259 4.093 4.350 0.002 0.000 0.193 184 E C 1.710 178.375 176.600 0.108 0.000 0.994 184 E CA 1.834 58.346 56.400 0.186 0.000 0.800 184 E CB -0.109 29.662 29.700 0.119 0.000 0.752 184 E HN 0.555 nan 8.360 nan 0.000 0.447 185 N N -0.248 118.445 118.700 -0.011 0.000 2.453 185 N HA -0.127 4.615 4.740 0.002 0.000 0.183 185 N C 1.826 177.209 175.510 -0.212 0.000 1.041 185 N CA 0.423 53.417 53.050 -0.095 0.000 0.900 185 N CB 0.105 38.516 38.487 -0.126 0.000 0.961 185 N HN 0.193 nan 8.380 nan 0.000 0.443 186 Q N 0.351 119.969 119.800 -0.303 0.000 2.123 186 Q HA -0.016 4.326 4.340 0.002 0.000 0.199 186 Q C 2.253 177.903 176.000 -0.583 0.000 0.966 186 Q CA 0.812 56.345 55.803 -0.449 0.000 0.845 186 Q CB -0.188 28.307 28.738 -0.405 0.000 0.907 186 Q HN 0.304 nan 8.270 nan 0.000 0.439 187 V N 0.936 120.672 119.914 -0.297 0.000 2.379 187 V HA -0.215 3.906 4.120 0.002 0.000 0.245 187 V C 2.264 178.300 176.094 -0.096 0.000 1.044 187 V CA 1.549 63.722 62.300 -0.210 0.000 1.036 187 V CB -0.410 31.402 31.823 -0.019 0.000 0.664 187 V HN 0.248 nan 8.190 nan 0.000 0.453 188 K N 0.049 120.448 120.400 -0.002 0.000 2.020 188 K HA -0.195 4.127 4.320 0.002 0.000 0.212 188 K C 2.261 178.854 176.600 -0.011 0.000 1.050 188 K CA 2.163 58.481 56.287 0.053 0.000 0.929 188 K CB -0.569 31.947 32.500 0.026 0.000 0.714 188 K HN 0.381 nan 8.250 nan 0.000 0.443 189 T N 0.954 115.438 114.554 -0.117 0.000 2.929 189 T HA -0.067 4.284 4.350 0.002 0.000 0.271 189 T C 0.949 175.571 174.700 -0.130 0.000 1.085 189 T CA 1.035 63.056 62.100 -0.131 0.000 1.125 189 T CB -0.087 68.671 68.868 -0.183 0.000 0.874 189 T HN 0.230 nan 8.240 nan 0.000 0.494 190 N N -0.127 118.453 118.700 -0.200 0.000 2.282 190 N HA 0.174 4.916 4.740 0.002 0.000 0.240 190 N C 0.583 176.078 175.510 -0.025 0.000 1.182 190 N CA -0.163 52.783 53.050 -0.174 0.000 0.874 190 N CB 0.192 38.425 38.487 -0.422 0.000 1.126 190 N HN 0.241 nan 8.380 nan 0.000 0.516 191 F N 2.198 122.081 119.950 -0.113 0.000 2.225 191 F HA -0.130 4.398 4.527 0.002 0.000 0.302 191 F C 1.315 177.102 175.800 -0.022 0.000 1.068 191 F CA 1.368 59.327 58.000 -0.070 0.000 1.327 191 F CB 0.225 39.187 39.000 -0.063 0.000 1.043 191 F HN 0.058 nan 8.300 nan 0.000 0.506 192 N N 0.452 119.192 118.700 0.066 0.000 2.238 192 N HA 0.094 4.836 4.740 0.002 0.000 0.222 192 N C -0.492 175.014 175.510 -0.007 0.000 1.133 192 N CA 0.082 53.145 53.050 0.021 0.000 0.854 192 N CB 0.287 38.813 38.487 0.064 0.000 1.041 192 N HN 0.419 nan 8.380 nan 0.000 0.510 193 R N -1.509 118.990 120.500 -0.000 0.000 2.710 193 R HA 0.674 5.015 4.340 0.002 0.000 0.270 193 R C -1.332 175.016 176.300 0.081 0.000 1.021 193 R CA -0.879 55.237 56.100 0.027 0.000 0.889 193 R CB 0.832 31.158 30.300 0.042 0.000 1.243 193 R HN -0.156 nan 8.270 nan 0.000 0.464 194 A N 2.137 124.980 122.820 0.038 0.000 2.440 194 A HA 0.507 4.828 4.320 0.002 0.000 0.251 194 A C -0.446 177.188 177.584 0.084 0.000 1.089 194 A CA -0.303 51.729 52.037 -0.007 0.000 0.779 194 A CB -0.273 18.697 19.000 -0.050 0.000 1.022 194 A HN 0.549 nan 8.150 nan 0.000 0.492 195 F N 0.452 120.365 119.950 -0.063 0.000 2.654 195 F HA 0.624 5.153 4.527 0.002 0.000 0.334 195 F C -0.348 175.425 175.800 -0.045 0.000 1.078 195 F CA -1.764 56.206 58.000 -0.050 0.000 0.986 195 F CB 1.183 40.153 39.000 -0.050 0.000 1.362 195 F HN 0.425 nan 8.300 nan 0.000 0.498 196 N N 1.870 120.579 118.700 0.014 0.000 2.400 196 N HA 0.357 5.098 4.740 0.002 0.000 0.288 196 N C -2.837 172.712 175.510 0.064 0.000 1.024 196 N CA -1.277 51.736 53.050 -0.062 0.000 0.894 196 N CB 1.839 40.315 38.487 -0.020 0.000 1.173 196 N HN 0.389 nan 8.380 nan 0.000 0.487 197 P HA 0.028 nan 4.420 nan 0.000 0.271 197 P C -0.510 176.837 177.300 0.080 0.000 1.216 197 P CA -0.197 62.967 63.100 0.106 0.000 0.771 197 P CB 0.569 32.276 31.700 0.012 0.000 0.864 198 N N 3.927 122.695 118.700 0.113 0.000 2.405 198 N HA 0.209 4.951 4.740 0.002 0.000 0.269 198 N C -2.025 173.507 175.510 0.036 0.000 1.249 198 N CA -2.180 50.912 53.050 0.070 0.000 0.974 198 N CB -1.121 37.420 38.487 0.089 0.000 1.204 198 N HN 0.065 nan 8.380 nan 0.000 0.565 199 P HA -0.178 nan 4.420 nan 0.000 0.216 199 P C 1.112 178.393 177.300 -0.031 0.000 1.153 199 P CA 1.969 65.061 63.100 -0.013 0.000 0.858 199 P CB 0.138 31.830 31.700 -0.014 0.000 0.789 200 K N 0.093 120.463 120.400 -0.051 0.000 2.097 200 K HA -0.106 4.215 4.320 0.002 0.000 0.205 200 K C 1.874 178.395 176.600 -0.132 0.000 1.050 200 K CA 1.334 57.533 56.287 -0.146 0.000 0.938 200 K CB -0.525 31.753 32.500 -0.370 0.000 0.718 200 K HN 0.048 nan 8.250 nan 0.000 0.442 201 V N -0.280 119.647 119.914 0.022 0.000 2.453 201 V HA -0.123 3.998 4.120 0.002 0.000 0.247 201 V C 1.877 177.930 176.094 -0.069 0.000 1.048 201 V CA 1.279 63.600 62.300 0.035 0.000 1.049 201 V CB -0.456 31.473 31.823 0.176 0.000 0.672 201 V HN 0.255 nan 8.190 nan 0.000 0.457 202 L N 1.003 122.190 121.223 -0.060 0.000 2.093 202 L HA -0.092 4.249 4.340 0.002 0.000 0.208 202 L C 2.659 179.487 176.870 -0.070 0.000 1.085 202 L CA 2.292 57.074 54.840 -0.096 0.000 0.755 202 L CB -1.004 40.995 42.059 -0.100 0.000 0.904 202 L HN 0.514 nan 8.230 nan 0.000 0.435 203 N N 0.247 118.910 118.700 -0.062 0.000 2.216 203 N HA -0.172 4.569 4.740 0.002 0.000 0.183 203 N C 1.737 177.222 175.510 -0.042 0.000 1.017 203 N CA 0.798 53.828 53.050 -0.032 0.000 0.861 203 N CB 0.049 38.524 38.487 -0.019 0.000 0.986 203 N HN 0.043 nan 8.380 nan 0.000 0.428 204 L N 1.086 122.214 121.223 -0.159 0.000 2.072 204 L HA 0.009 4.350 4.340 0.002 0.000 0.205 204 L C 2.209 178.956 176.870 -0.205 0.000 1.079 204 L CA 1.511 56.141 54.840 -0.350 0.000 0.752 204 L CB -0.945 40.668 42.059 -0.743 0.000 0.906 204 L HN 0.286 nan 8.230 nan 0.000 0.436 205 Q N -0.730 119.013 119.800 -0.095 0.000 2.096 205 Q HA -0.294 4.047 4.340 0.002 0.000 0.208 205 Q C 2.082 178.256 176.000 0.290 0.000 0.993 205 Q CA 2.322 58.254 55.803 0.214 0.000 0.862 205 Q CB -0.167 28.643 28.738 0.120 0.000 0.915 205 Q HN 0.532 nan 8.270 nan 0.000 0.416 206 E N -0.736 119.574 120.200 0.183 0.000 2.216 206 E HA -0.079 4.273 4.350 0.002 0.000 0.192 206 E C 1.414 178.138 176.600 0.207 0.000 0.988 206 E CA 1.368 57.882 56.400 0.190 0.000 0.834 206 E CB 0.348 30.114 29.700 0.110 0.000 0.772 206 E HN 0.413 nan 8.360 nan 0.000 0.479 207 T N -2.622 112.059 114.554 0.211 0.000 3.145 207 T HA -0.009 4.342 4.350 0.002 0.000 0.255 207 T C 1.034 175.920 174.700 0.311 0.000 1.039 207 T CA -0.567 61.652 62.100 0.197 0.000 0.928 207 T CB -0.228 68.705 68.868 0.109 0.000 1.029 207 T HN 0.244 nan 8.240 nan 0.000 0.554 208 W N 2.625 124.082 121.300 0.262 0.000 2.350 208 W HA 0.069 4.730 4.660 0.002 0.000 0.289 208 W C 2.044 178.652 176.519 0.149 0.000 1.215 208 W CA 1.251 58.769 57.345 0.288 0.000 1.236 208 W CB -0.654 28.991 29.460 0.307 0.000 1.130 208 W HN 0.338 nan 8.180 nan 0.000 0.541 209 G N 0.145 109.010 108.800 0.108 0.000 2.414 209 G HA2 -0.313 3.649 3.960 0.002 0.000 0.215 209 G HA3 -0.313 3.649 3.960 0.002 0.000 0.215 209 G C 1.563 176.400 174.900 -0.106 0.000 1.188 209 G CA 1.191 46.232 45.100 -0.100 0.000 0.783 209 G HN 0.301 nan 8.290 nan 0.000 0.537 210 K N -0.116 120.279 120.400 -0.009 0.000 2.057 210 K HA 0.044 4.366 4.320 0.002 0.000 0.207 210 K C 2.510 179.093 176.600 -0.029 0.000 1.049 210 K CA 0.862 57.140 56.287 -0.014 0.000 0.931 210 K CB -0.234 32.277 32.500 0.019 0.000 0.714 210 K HN 0.363 nan 8.250 nan 0.000 0.440 211 I N 0.450 121.021 120.570 0.002 0.000 2.179 211 I HA -0.301 3.871 4.170 0.002 0.000 0.242 211 I C 2.201 178.288 176.117 -0.050 0.000 1.088 211 I CA 1.189 62.493 61.300 0.007 0.000 1.357 211 I CB -0.237 37.838 38.000 0.126 0.000 1.051 211 I HN 0.125 nan 8.210 nan 0.000 0.409 212 S N 0.158 115.767 115.700 -0.152 0.000 2.370 212 S HA -0.186 4.286 4.470 0.002 0.000 0.226 212 S C 2.036 176.560 174.600 -0.126 0.000 1.033 212 S CA 2.056 60.127 58.200 -0.215 0.000 1.011 212 S CB -0.433 62.481 63.200 -0.478 0.000 0.852 212 S HN 0.491 nan 8.310 nan 0.000 0.457 213 T N 2.242 116.722 114.554 -0.124 0.000 2.812 213 T HA 0.050 4.402 4.350 0.002 0.000 0.264 213 T C 2.188 176.890 174.700 0.003 0.000 1.042 213 T CA 1.081 63.140 62.100 -0.069 0.000 1.140 213 T CB -0.502 68.314 68.868 -0.087 0.000 0.870 213 T HN 0.450 nan 8.240 nan 0.000 0.445 214 A N 1.806 124.615 122.820 -0.017 0.000 1.908 214 A HA -0.062 4.260 4.320 0.002 0.000 0.218 214 A C 2.263 179.854 177.584 0.012 0.000 1.181 214 A CA 1.193 53.223 52.037 -0.012 0.000 0.627 214 A CB -0.670 18.308 19.000 -0.038 0.000 0.818 214 A HN 0.413 nan 8.150 nan 0.000 0.445 215 I N -0.963 119.624 120.570 0.029 0.000 2.163 215 I HA -0.203 3.968 4.170 0.002 0.000 0.240 215 I C 2.409 178.629 176.117 0.172 0.000 1.081 215 I CA 2.155 63.506 61.300 0.085 0.000 1.353 215 I CB -1.710 36.348 38.000 0.097 0.000 1.054 215 I HN 0.576 nan 8.210 nan 0.000 0.407 216 H N 1.656 120.742 119.070 0.027 0.000 2.352 216 H HA -0.174 4.384 4.556 0.002 0.000 0.299 216 H C 1.387 176.720 175.328 0.009 0.000 1.097 216 H CA 2.069 58.113 56.048 -0.006 0.000 1.311 216 H CB 0.064 29.769 29.762 -0.094 0.000 1.377 216 H HN 0.249 nan 8.280 nan 0.000 0.504 217 D N 0.306 120.738 120.400 0.052 0.000 2.340 217 D HA 0.140 4.781 4.640 0.002 0.000 0.220 217 D C 0.425 176.735 176.300 0.017 0.000 1.039 217 D CA 0.614 54.618 54.000 0.006 0.000 0.866 217 D CB -0.219 40.607 40.800 0.044 0.000 0.913 217 D HN 0.455 nan 8.370 nan 0.000 0.523 218 A N 0.882 123.745 122.820 0.071 0.000 2.498 218 A HA 0.168 4.490 4.320 0.002 0.000 0.239 218 A C 0.324 177.982 177.584 0.123 0.000 1.068 218 A CA 0.228 52.312 52.037 0.078 0.000 0.766 218 A CB 0.368 19.389 19.000 0.036 0.000 1.003 218 A HN -0.144 nan 8.150 nan 0.000 0.497 219 K N 1.507 121.948 120.400 0.068 0.000 2.206 219 K HA 0.380 4.701 4.320 0.002 0.000 0.264 219 K C 0.048 176.695 176.600 0.078 0.000 0.967 219 K CA -0.333 55.996 56.287 0.070 0.000 0.844 219 K CB 0.983 33.497 32.500 0.022 0.000 1.099 219 K HN 0.664 nan 8.250 nan 0.000 0.441 220 N N 2.133 120.907 118.700 0.124 0.000 2.696 220 N HA -0.245 4.496 4.740 0.002 0.000 0.249 220 N C 0.517 176.058 175.510 0.052 0.000 1.090 220 N CA 1.566 54.683 53.050 0.112 0.000 0.716 220 N CB -1.161 37.354 38.487 0.046 0.000 1.020 220 N HN 0.962 nan 8.380 nan 0.000 0.548 221 G N -3.437 105.349 108.800 -0.023 0.000 2.179 221 G HA2 -0.298 3.663 3.960 0.002 0.000 0.260 221 G HA3 -0.298 3.663 3.960 0.002 0.000 0.260 221 G C -0.012 174.753 174.900 -0.226 0.000 0.977 221 G CA 0.247 45.126 45.100 -0.368 0.000 0.641 221 G HN 0.544 nan 8.290 nan 0.000 0.533 222 V N 1.626 121.475 119.914 -0.108 0.000 2.407 222 V HA 0.621 4.742 4.120 0.002 0.000 0.278 222 V C 0.870 176.918 176.094 -0.076 0.000 1.037 222 V CA -1.052 61.198 62.300 -0.083 0.000 0.900 222 V CB 1.544 33.339 31.823 -0.047 0.000 0.983 222 V HN 0.252 nan 8.190 nan 0.000 0.459 223 L N 7.953 129.124 121.223 -0.087 0.000 2.461 223 L HA 0.258 4.600 4.340 0.002 0.000 0.272 223 L C -1.082 175.760 176.870 -0.046 0.000 1.197 223 L CA -1.117 53.681 54.840 -0.070 0.000 0.836 223 L CB 0.365 42.370 42.059 -0.089 0.000 1.105 223 L HN 0.408 nan 8.230 nan 0.000 0.477 224 P HA -0.143 nan 4.420 nan 0.000 0.216 224 P C -1.010 176.273 177.300 -0.028 0.000 1.153 224 P CA 1.476 64.562 63.100 -0.023 0.000 0.858 224 P CB 0.163 31.853 31.700 -0.017 0.000 0.789 225 K N -2.513 117.865 120.400 -0.036 0.000 2.508 225 K HA 0.484 4.805 4.320 0.002 0.000 0.260 225 K C -3.002 173.567 176.600 -0.052 0.000 0.949 225 K CA -2.476 53.788 56.287 -0.038 0.000 0.834 225 K CB 1.140 33.621 32.500 -0.031 0.000 1.365 225 K HN -0.282 nan 8.250 nan 0.000 0.437 226 P HA -0.090 nan 4.420 nan 0.000 0.266 226 P C -1.014 176.233 177.300 -0.088 0.000 1.186 226 P CA -0.279 62.775 63.100 -0.076 0.000 0.767 226 P CB 0.501 32.162 31.700 -0.065 0.000 0.820 227 L N 2.436 123.584 121.223 -0.126 0.000 2.333 227 L HA 0.356 4.698 4.340 0.002 0.000 0.280 227 L C -0.072 176.698 176.870 -0.167 0.000 1.004 227 L CA -0.200 54.557 54.840 -0.139 0.000 0.820 227 L CB 1.389 43.349 42.059 -0.165 0.000 1.247 227 L HN 0.311 nan 8.230 nan 0.000 0.416 228 E N 4.929 125.060 120.200 -0.114 0.000 2.114 228 E HA 0.487 4.838 4.350 0.002 0.000 0.266 228 E C -1.143 175.417 176.600 -0.066 0.000 0.896 228 E CA -0.590 55.757 56.400 -0.089 0.000 0.750 228 E CB 1.684 31.357 29.700 -0.044 0.000 1.121 228 E HN 0.308 nan 8.360 nan 0.000 0.413 229 L N 2.128 123.307 121.223 -0.073 0.000 2.211 229 L HA 0.571 4.913 4.340 0.002 0.000 0.259 229 L C -0.675 176.284 176.870 0.147 0.000 1.031 229 L CA -1.165 53.673 54.840 -0.004 0.000 0.877 229 L CB 1.863 43.816 42.059 -0.177 0.000 1.457 229 L HN 0.245 nan 8.230 nan 0.000 0.466 230 V N 0.441 120.476 119.914 0.201 0.000 2.604 230 V HA 0.463 4.584 4.120 0.002 0.000 0.305 230 V C -0.810 175.369 176.094 0.142 0.000 1.043 230 V CA -0.881 61.505 62.300 0.143 0.000 0.888 230 V CB 1.788 33.640 31.823 0.048 0.000 0.995 230 V HN 0.870 nan 8.190 nan 0.000 0.429 231 D N 3.654 124.057 120.400 0.005 0.000 2.539 231 D HA 0.471 5.112 4.640 0.002 0.000 0.276 231 D C 1.090 177.285 176.300 -0.176 0.000 1.206 231 D CA -0.077 53.776 54.000 -0.245 0.000 1.081 231 D CB 1.095 41.664 40.800 -0.385 0.000 1.142 231 D HN 0.493 nan 8.370 nan 0.000 0.595 232 A N -0.649 122.056 122.820 -0.191 0.000 2.119 232 A HA -0.041 4.280 4.320 0.002 0.000 0.217 232 A C 1.933 179.494 177.584 -0.038 0.000 1.153 232 A CA 1.637 53.631 52.037 -0.072 0.000 0.692 232 A CB -0.973 18.027 19.000 -0.001 0.000 0.799 232 A HN 0.555 nan 8.150 nan 0.000 0.458 233 S N -2.329 113.339 115.700 -0.055 0.000 2.501 233 S HA 0.371 4.842 4.470 0.002 0.000 0.220 233 S C 1.421 176.007 174.600 -0.023 0.000 0.997 233 S CA 1.186 59.366 58.200 -0.034 0.000 0.919 233 S CB -0.008 63.170 63.200 -0.038 0.000 0.778 233 S HN 1.755 nan 8.310 nan 0.000 0.523 234 G N 0.346 109.132 108.800 -0.025 0.000 2.192 234 G HA2 0.061 4.022 3.960 0.002 0.000 0.193 234 G HA3 0.061 4.022 3.960 0.002 0.000 0.193 234 G C 0.131 175.031 174.900 -0.000 0.000 0.999 234 G CA -0.186 44.908 45.100 -0.010 0.000 0.659 234 G HN 1.145 nan 8.290 nan 0.000 0.503 235 A N 0.105 122.923 122.820 -0.003 0.000 2.316 235 A HA 0.769 5.090 4.320 0.002 0.000 0.284 235 A C 0.510 178.126 177.584 0.053 0.000 1.115 235 A CA -0.103 51.943 52.037 0.016 0.000 0.812 235 A CB 0.587 19.591 19.000 0.006 0.000 1.064 235 A HN 0.327 nan 8.150 nan 0.000 0.489 236 K N 0.163 120.600 120.400 0.063 0.000 2.527 236 K HA 0.135 4.457 4.320 0.002 0.000 0.278 236 K C -0.917 175.789 176.600 0.177 0.000 0.981 236 K CA 0.999 57.343 56.287 0.094 0.000 1.009 236 K CB 0.175 32.710 32.500 0.059 0.000 0.895 236 K HN 0.653 nan 8.250 nan 0.000 0.493 237 W N 5.570 126.849 121.300 -0.034 0.000 2.830 237 W HA 0.463 5.124 4.660 0.002 0.000 0.335 237 W C -1.688 174.812 176.519 -0.032 0.000 1.043 237 W CA -0.894 56.429 57.345 -0.037 0.000 1.239 237 W CB 0.688 30.116 29.460 -0.054 0.000 1.378 237 W HN 0.383 nan 8.180 nan 0.000 0.456 238 I N 7.594 128.119 120.570 -0.076 0.000 2.378 238 I HA 0.453 4.624 4.170 0.002 0.000 0.291 238 I C -0.023 175.916 176.117 -0.297 0.000 0.992 238 I CA -1.266 59.924 61.300 -0.183 0.000 1.154 238 I CB 1.517 39.479 38.000 -0.062 0.000 1.315 238 I HN 0.291 nan 8.210 nan 0.000 0.448 239 V N 5.107 124.800 119.914 -0.369 0.000 2.604 239 V HA 0.521 4.642 4.120 0.002 0.000 0.305 239 V C -0.088 175.891 176.094 -0.191 0.000 1.043 239 V CA -0.478 61.635 62.300 -0.313 0.000 0.888 239 V CB 1.885 33.415 31.823 -0.488 0.000 0.995 239 V HN 0.759 nan 8.190 nan 0.000 0.429 240 L N 1.771 122.915 121.223 -0.132 0.000 2.500 240 L HA 0.493 4.834 4.340 0.002 0.000 0.219 240 L C 1.237 178.045 176.870 -0.103 0.000 1.057 240 L CA 0.249 55.029 54.840 -0.100 0.000 0.854 240 L CB 0.036 42.054 42.059 -0.068 0.000 1.078 240 L HN 0.616 nan 8.230 nan 0.000 0.480 241 R N -0.896 119.539 120.500 -0.108 0.000 2.828 241 R HA 0.280 4.622 4.340 0.002 0.000 0.264 241 R C 1.003 177.212 176.300 -0.151 0.000 1.022 241 R CA -0.105 55.921 56.100 -0.123 0.000 1.021 241 R CB 1.570 31.814 30.300 -0.095 0.000 1.163 241 R HN -0.116 nan 8.270 nan 0.000 0.494 242 V N -1.737 118.042 119.914 -0.225 0.000 2.453 242 V HA -0.126 3.995 4.120 0.002 0.000 0.247 242 V C 1.193 177.204 176.094 -0.139 0.000 1.048 242 V CA 1.588 63.744 62.300 -0.241 0.000 1.049 242 V CB -0.328 31.182 31.823 -0.523 0.000 0.672 242 V HN 0.572 nan 8.190 nan 0.000 0.457 243 D N 0.841 121.169 120.400 -0.119 0.000 2.158 243 D HA -0.194 4.447 4.640 0.002 0.000 0.197 243 D C 2.203 178.506 176.300 0.004 0.000 0.995 243 D CA 1.951 55.924 54.000 -0.045 0.000 0.846 243 D CB -0.216 40.562 40.800 -0.036 0.000 0.941 243 D HN 0.684 nan 8.370 nan 0.000 0.456 244 E N -0.618 119.580 120.200 -0.003 0.000 2.085 244 E HA -0.167 4.184 4.350 0.002 0.000 0.194 244 E C 1.917 178.584 176.600 0.111 0.000 0.994 244 E CA 0.743 57.174 56.400 0.052 0.000 0.801 244 E CB 0.049 29.756 29.700 0.010 0.000 0.743 244 E HN 0.273 nan 8.360 nan 0.000 0.453 245 I N -0.171 120.422 120.570 0.038 0.000 3.939 245 I HA -0.006 4.165 4.170 0.002 0.000 0.313 245 I C 1.788 177.984 176.117 0.131 0.000 1.274 245 I CA 0.441 61.788 61.300 0.078 0.000 1.301 245 I CB 0.198 38.152 38.000 -0.076 0.000 1.105 245 I HN -0.167 nan 8.210 nan 0.000 0.427 246 K N 2.087 122.539 120.400 0.087 0.000 2.103 246 K HA -0.100 4.221 4.320 0.002 0.000 0.207 246 K C -0.695 175.985 176.600 0.135 0.000 1.048 246 K CA 1.848 58.197 56.287 0.102 0.000 0.930 246 K CB -1.154 31.386 32.500 0.066 0.000 0.716 246 K HN 0.281 nan 8.250 nan 0.000 0.444 247 P HA -0.154 nan 4.420 nan 0.000 0.223 247 P C -0.146 177.270 177.300 0.194 0.000 1.144 247 P CA 1.273 64.460 63.100 0.146 0.000 0.783 247 P CB 0.017 31.794 31.700 0.127 0.000 0.771 248 D N -0.684 119.865 120.400 0.250 0.000 2.349 248 D HA 0.073 4.714 4.640 0.002 0.000 0.214 248 D C 0.379 176.916 176.300 0.395 0.000 1.063 248 D CA 0.262 54.455 54.000 0.321 0.000 0.847 248 D CB 0.635 41.625 40.800 0.318 0.000 0.933 248 D HN 0.097 nan 8.370 nan 0.000 0.513 249 V N 1.333 121.439 119.914 0.320 0.000 2.357 249 V HA 0.468 4.589 4.120 0.002 0.000 0.284 249 V C 0.918 177.122 176.094 0.184 0.000 1.018 249 V CA -0.466 62.022 62.300 0.314 0.000 0.841 249 V CB 1.492 33.483 31.823 0.279 0.000 0.991 249 V HN 0.007 nan 8.190 nan 0.000 0.437 250 A N 5.494 128.388 122.820 0.123 0.000 1.997 250 A HA 0.519 4.840 4.320 0.002 0.000 0.212 250 A C 0.545 178.160 177.584 0.052 0.000 1.178 250 A CA 0.712 52.787 52.037 0.064 0.000 0.698 250 A CB 0.218 19.229 19.000 0.018 0.000 0.842 250 A HN 0.613 nan 8.150 nan 0.000 0.458 251 L N -0.011 121.250 121.223 0.063 0.000 2.422 251 L HA 0.485 4.827 4.340 0.002 0.000 0.264 251 L C -1.159 175.876 176.870 0.275 0.000 0.984 251 L CA -0.575 54.349 54.840 0.140 0.000 0.819 251 L CB 2.213 44.349 42.059 0.129 0.000 1.330 251 L HN 0.113 nan 8.230 nan 0.000 0.410 252 L N 1.868 123.189 121.223 0.162 0.000 2.343 252 L HA 0.394 4.735 4.340 0.002 0.000 0.275 252 L C 0.317 177.138 176.870 -0.081 0.000 1.056 252 L CA -0.299 54.544 54.840 0.005 0.000 0.804 252 L CB 1.543 43.582 42.059 -0.033 0.000 1.203 252 L HN 0.647 nan 8.230 nan 0.000 0.440 253 N N 0.518 118.836 118.700 -0.636 0.000 2.444 253 N HA -0.021 4.720 4.740 0.002 0.000 0.255 253 N C -0.896 174.430 175.510 -0.305 0.000 1.255 253 N CA -0.519 52.120 53.050 -0.685 0.000 0.933 253 N CB 0.616 38.285 38.487 -1.365 0.000 1.143 253 N HN 0.424 nan 8.380 nan 0.000 0.453 254 Y N 2.858 123.031 120.300 -0.212 0.000 2.544 254 Y HA 0.249 4.801 4.550 0.002 0.000 0.330 254 Y C -0.867 174.895 175.900 -0.229 0.000 1.136 254 Y CA -0.095 57.904 58.100 -0.168 0.000 1.417 254 Y CB 0.318 38.711 38.460 -0.113 0.000 1.229 254 Y HN 0.100 nan 8.280 nan 0.000 0.532 255 V N 6.636 125.911 119.914 -1.066 0.000 2.531 255 V HA 0.467 4.588 4.120 0.002 0.000 0.301 255 V C 0.415 175.800 176.094 -1.182 0.000 1.034 255 V CA -0.721 61.015 62.300 -0.939 0.000 0.865 255 V CB 1.593 32.945 31.823 -0.786 0.000 0.995 255 V HN 1.058 nan 8.190 nan 0.000 0.424 256 G N 2.478 110.812 108.800 -0.776 0.000 2.398 256 G HA2 0.551 4.513 3.960 0.002 0.000 0.246 256 G HA3 0.551 4.513 3.960 0.002 0.000 0.246 256 G C 0.435 175.167 174.900 -0.280 0.000 1.289 256 G CA 0.850 45.684 45.100 -0.444 0.000 0.869 256 G HN 1.606 nan 8.290 nan 0.000 0.543 257 G N 0.387 109.144 108.800 -0.071 0.000 2.318 257 G HA2 0.407 4.368 3.960 0.002 0.000 0.367 257 G HA3 0.407 4.368 3.960 0.002 0.000 0.367 257 G C -0.159 174.852 174.900 0.184 0.000 1.260 257 G CA 0.092 45.256 45.100 0.107 0.000 1.055 257 G HN 1.891 nan 8.290 nan 0.000 0.484 258 S N -1.394 114.362 115.700 0.093 0.000 2.568 258 S HA 0.868 5.340 4.470 0.002 0.000 0.302 258 S C 0.183 174.601 174.600 -0.304 0.000 1.082 258 S CA 0.128 58.303 58.200 -0.042 0.000 1.009 258 S CB 1.398 64.571 63.200 -0.045 0.000 1.069 258 S HN 2.375 nan 8.310 nan 0.000 0.500 259 c N 0.201 118.606 118.600 -0.324 0.000 3.291 259 c HA 0.620 5.191 4.570 0.002 0.000 0.316 259 c C -0.743 173.127 174.090 -0.368 0.000 1.391 259 c CA -0.874 55.180 56.329 -0.459 0.000 1.394 259 c CB 1.145 43.296 42.510 -0.597 0.000 1.744 259 c HN 0.862 nan 8.230 nan 0.000 0.461 260 Q N 1.127 120.615 119.800 -0.521 0.000 2.286 260 Q HA 0.195 4.537 4.340 0.002 0.000 0.265 260 Q C 1.019 176.650 176.000 -0.616 0.000 1.080 260 Q CA 0.656 56.112 55.803 -0.577 0.000 0.906 260 Q CB 1.363 29.654 28.738 -0.745 0.000 1.227 260 Q HN 0.950 nan 8.270 nan 0.000 0.409 261 T N 2.106 116.460 114.554 -0.333 0.000 2.737 261 T HA -0.039 4.312 4.350 0.002 0.000 0.265 261 T C 0.495 175.095 174.700 -0.167 0.000 1.038 261 T CA 1.785 63.755 62.100 -0.216 0.000 1.144 261 T CB 0.205 68.997 68.868 -0.127 0.000 0.866 261 T HN 0.810 nan 8.240 nan 0.000 0.434 262 T N 0.000 114.470 114.554 -0.139 0.000 3.816 262 T HA 0.000 4.351 4.350 0.002 0.000 0.228 262 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 262 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 262 T HN 0.000 nan 8.240 nan 0.000 0.658