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 3gli_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIRLYPEQLR AQLNEGLRAA YLLLGNDPLL LQESQDAVRQ VAAAQGFEEH DATA SEQUENCE HTFSIDPNTD WNAIFSLCQA MSLFASRQTL LLLLPENGPN AAINEQLLTL DATA SEQUENCE TGLLHDDLLL IVRGNKLSKA QENAAWFTAL ANRSVQVTCQ TPEQAQLPRW DATA SEQUENCE VAARAKQLNL ELDDAANQVL CYCYEGNLLA LAQALERLSL LWPDGKLTLP DATA SEQUENCE RVEQAVNDAA HFTPFHWVDA LLMGKSKRAL HILQQLRLEG SEPVILLRTL DATA SEQUENCE QRELLLLVNL KRQSAHTPLR ALFDKHRVWQ NRRGMMGEAL NRLSQTQLRQ DATA SEQUENCE AVQLLTRTEL TLKQDYGQSV WAELEGLSLL LCHK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.115 0.000 1.302 2 I N 4.719 125.274 120.570 -0.026 0.000 2.576 2 I HA 0.075 4.252 4.170 0.011 0.000 0.288 2 I C 0.362 176.483 176.117 0.008 0.000 1.126 2 I CA 0.390 61.686 61.300 -0.006 0.000 1.362 2 I CB 0.025 38.031 38.000 0.009 0.000 1.419 2 I HN 0.629 nan 8.210 nan 0.000 0.533 3 R N 6.991 127.487 120.500 -0.008 0.000 2.267 3 R HA 0.568 4.915 4.340 0.011 0.000 0.319 3 R C -0.704 175.557 176.300 -0.066 0.000 1.067 3 R CA -0.338 55.757 56.100 -0.008 0.000 0.936 3 R CB 0.870 31.164 30.300 -0.011 0.000 1.006 3 R HN 0.542 nan 8.270 nan 0.000 0.452 4 L N 2.838 124.049 121.223 -0.020 0.000 2.333 4 L HA 0.495 4.842 4.340 0.011 0.000 0.263 4 L C -0.994 175.931 176.870 0.091 0.000 1.014 4 L CA -1.189 53.630 54.840 -0.036 0.000 0.820 4 L CB 1.494 43.577 42.059 0.041 0.000 1.352 4 L HN 0.389 nan 8.230 nan 0.000 0.421 5 Y N 1.160 121.497 120.300 0.061 0.000 2.334 5 Y HA 0.301 4.858 4.550 0.011 0.000 0.328 5 Y C -1.645 174.301 175.900 0.076 0.000 1.130 5 Y CA -2.793 55.351 58.100 0.072 0.000 1.163 5 Y CB 0.594 39.105 38.460 0.086 0.000 1.207 5 Y HN 0.364 nan 8.280 nan 0.000 0.471 6 P HA -0.191 nan 4.420 nan 0.000 0.216 6 P C 1.033 178.423 177.300 0.151 0.000 1.150 6 P CA 2.106 65.305 63.100 0.165 0.000 0.843 6 P CB 0.283 32.074 31.700 0.151 0.000 0.787 7 E N 0.474 120.790 120.200 0.193 0.000 2.023 7 E HA -0.268 4.088 4.350 0.011 0.000 0.196 7 E C 2.009 178.666 176.600 0.094 0.000 1.003 7 E CA 1.131 57.610 56.400 0.133 0.000 0.809 7 E CB -1.245 28.537 29.700 0.136 0.000 0.755 7 E HN 0.320 nan 8.360 nan 0.000 0.449 8 Q N 0.399 120.270 119.800 0.117 0.000 2.234 8 Q HA -0.135 4.211 4.340 0.011 0.000 0.206 8 Q C 2.273 178.300 176.000 0.045 0.000 0.980 8 Q CA 0.979 56.824 55.803 0.070 0.000 0.869 8 Q CB -0.205 28.568 28.738 0.058 0.000 0.912 8 Q HN 0.237 nan 8.270 nan 0.000 0.436 9 L N 0.924 122.178 121.223 0.052 0.000 2.043 9 L HA -0.241 4.105 4.340 0.011 0.000 0.212 9 L C 2.082 178.947 176.870 -0.009 0.000 1.075 9 L CA 1.752 56.604 54.840 0.020 0.000 0.752 9 L CB -0.231 41.836 42.059 0.013 0.000 0.891 9 L HN 0.066 nan 8.230 nan 0.000 0.432 10 R N 0.010 120.507 120.500 -0.006 0.000 2.103 10 R HA -0.143 4.204 4.340 0.011 0.000 0.242 10 R C 2.201 178.492 176.300 -0.014 0.000 1.142 10 R CA 1.527 57.615 56.100 -0.020 0.000 0.960 10 R CB -1.536 28.758 30.300 -0.012 0.000 0.858 10 R HN 0.575 nan 8.270 nan 0.000 0.439 11 A N 0.610 123.430 122.820 -0.001 0.000 1.897 11 A HA -0.173 4.154 4.320 0.011 0.000 0.215 11 A C 2.184 179.774 177.584 0.010 0.000 1.181 11 A CA 1.376 53.415 52.037 0.004 0.000 0.620 11 A CB -0.364 18.641 19.000 0.008 0.000 0.821 11 A HN 0.235 nan 8.150 nan 0.000 0.443 12 Q N -0.042 119.767 119.800 0.015 0.000 2.224 12 Q HA 0.020 4.367 4.340 0.011 0.000 0.203 12 Q C 1.676 177.704 176.000 0.046 0.000 0.970 12 Q CA 1.269 57.091 55.803 0.031 0.000 0.865 12 Q CB -0.459 28.304 28.738 0.041 0.000 0.922 12 Q HN 0.666 nan 8.270 nan 0.000 0.445 13 L N -0.143 121.086 121.223 0.011 0.000 2.313 13 L HA -0.027 4.320 4.340 0.011 0.000 0.214 13 L C 1.451 178.328 176.870 0.012 0.000 1.119 13 L CA 0.412 55.249 54.840 -0.006 0.000 0.809 13 L CB -0.282 41.697 42.059 -0.133 0.000 0.933 13 L HN 0.220 nan 8.230 nan 0.000 0.449 14 N N -0.467 118.238 118.700 0.008 0.000 2.305 14 N HA -0.101 4.645 4.740 0.011 0.000 0.179 14 N C 1.741 177.266 175.510 0.025 0.000 1.019 14 N CA 0.584 53.641 53.050 0.012 0.000 0.869 14 N CB 0.035 38.525 38.487 0.005 0.000 1.000 14 N HN 0.141 nan 8.380 nan 0.000 0.431 15 E N 0.407 120.623 120.200 0.027 0.000 2.048 15 E HA -0.072 4.284 4.350 0.011 0.000 0.202 15 E C 0.726 177.349 176.600 0.038 0.000 1.021 15 E CA 1.116 57.533 56.400 0.029 0.000 0.825 15 E CB -0.391 29.326 29.700 0.028 0.000 0.756 15 E HN 0.323 nan 8.360 nan 0.000 0.454 16 G N -0.285 108.547 108.800 0.053 0.000 2.728 16 G HA2 0.438 4.404 3.960 0.011 0.000 0.294 16 G HA3 0.438 4.404 3.960 0.011 0.000 0.294 16 G C -1.197 173.763 174.900 0.100 0.000 1.398 16 G CA -0.800 44.337 45.100 0.061 0.000 1.183 16 G HN -0.055 nan 8.290 nan 0.000 0.578 17 L N 1.269 122.559 121.223 0.111 0.000 2.467 17 L HA 0.547 4.893 4.340 0.011 0.000 0.270 17 L C 1.114 178.021 176.870 0.061 0.000 1.205 17 L CA 0.290 55.237 54.840 0.179 0.000 0.828 17 L CB 0.552 42.697 42.059 0.143 0.000 1.101 17 L HN 0.492 nan 8.230 nan 0.000 0.479 18 R N 0.390 120.822 120.500 -0.112 0.000 2.854 18 R HA 0.585 4.932 4.340 0.011 0.000 0.271 18 R C 0.647 176.708 176.300 -0.399 0.000 0.994 18 R CA -0.389 55.539 56.100 -0.286 0.000 0.945 18 R CB 1.577 31.694 30.300 -0.305 0.000 1.194 18 R HN 0.711 nan 8.270 nan 0.000 0.476 19 A N 1.155 123.828 122.820 -0.245 0.000 1.908 19 A HA -0.011 4.315 4.320 0.011 0.000 0.218 19 A C 0.749 178.200 177.584 -0.223 0.000 1.181 19 A CA 1.903 53.837 52.037 -0.172 0.000 0.627 19 A CB -0.161 18.768 19.000 -0.118 0.000 0.818 19 A HN 0.603 nan 8.150 nan 0.000 0.445 20 A N -1.219 121.414 122.820 -0.311 0.000 2.304 20 A HA 0.629 4.956 4.320 0.011 0.000 0.314 20 A C -1.410 175.953 177.584 -0.369 0.000 1.187 20 A CA -0.421 51.472 52.037 -0.241 0.000 0.810 20 A CB 0.436 19.350 19.000 -0.143 0.000 1.183 20 A HN 0.249 nan 8.150 nan 0.000 0.487 21 Y N 2.177 122.483 120.300 0.011 0.000 2.356 21 Y HA 0.434 4.990 4.550 0.011 0.000 0.334 21 Y C -0.131 175.798 175.900 0.048 0.000 0.958 21 Y CA -0.694 57.418 58.100 0.019 0.000 1.196 21 Y CB 1.616 40.083 38.460 0.012 0.000 1.137 21 Y HN 0.541 nan 8.280 nan 0.000 0.485 22 L N 5.794 127.149 121.223 0.220 0.000 2.287 22 L HA 0.369 4.715 4.340 0.011 0.000 0.280 22 L C -0.644 176.337 176.870 0.185 0.000 1.055 22 L CA -0.253 54.704 54.840 0.195 0.000 0.863 22 L CB 0.440 42.614 42.059 0.191 0.000 1.245 22 L HN 0.513 nan 8.230 nan 0.000 0.432 23 L N 5.496 126.816 121.223 0.161 0.000 2.328 23 L HA 0.368 4.714 4.340 0.011 0.000 0.280 23 L C -0.299 176.643 176.870 0.119 0.000 1.111 23 L CA -0.011 54.903 54.840 0.125 0.000 0.909 23 L CB 0.252 42.367 42.059 0.094 0.000 1.277 23 L HN 0.465 nan 8.230 nan 0.000 0.433 24 L N 2.752 124.050 121.223 0.125 0.000 2.325 24 L HA 0.916 5.262 4.340 0.011 0.000 0.278 24 L C 0.537 177.456 176.870 0.081 0.000 1.023 24 L CA -0.432 54.474 54.840 0.109 0.000 0.811 24 L CB 1.826 43.961 42.059 0.126 0.000 1.249 24 L HN 0.657 nan 8.230 nan 0.000 0.431 25 G N 1.746 110.582 108.800 0.060 0.000 2.359 25 G HA2 -0.007 3.959 3.960 0.011 0.000 0.293 25 G HA3 -0.007 3.959 3.960 0.011 0.000 0.293 25 G C -0.668 174.244 174.900 0.020 0.000 1.300 25 G CA -0.065 45.056 45.100 0.036 0.000 0.888 25 G HN 0.656 nan 8.290 nan 0.000 0.541 26 N N -0.993 117.707 118.700 0.001 0.000 2.257 26 N HA 0.139 4.886 4.740 0.011 0.000 0.200 26 N C -0.121 175.367 175.510 -0.037 0.000 1.163 26 N CA 0.451 53.496 53.050 -0.007 0.000 0.891 26 N CB 0.835 39.324 38.487 0.004 0.000 1.067 26 N HN 0.500 nan 8.380 nan 0.000 0.497 27 D N 0.836 121.203 120.400 -0.054 0.000 2.225 27 D HA 0.203 4.850 4.640 0.011 0.000 0.248 27 D C -1.749 174.509 176.300 -0.070 0.000 1.096 27 D CA -1.809 52.138 54.000 -0.088 0.000 0.863 27 D CB 2.435 43.156 40.800 -0.132 0.000 1.156 27 D HN -0.027 nan 8.370 nan 0.000 0.450 28 P HA -0.035 nan 4.420 nan 0.000 0.220 28 P C 1.417 178.690 177.300 -0.046 0.000 1.152 28 P CA 0.190 63.253 63.100 -0.062 0.000 0.812 28 P CB 0.349 31.999 31.700 -0.083 0.000 0.792 29 L N -1.213 119.978 121.223 -0.053 0.000 2.209 29 L HA 0.043 4.389 4.340 0.011 0.000 0.207 29 L C 2.031 178.905 176.870 0.007 0.000 1.094 29 L CA 1.482 56.310 54.840 -0.021 0.000 0.790 29 L CB -1.114 40.936 42.059 -0.015 0.000 0.932 29 L HN -0.184 nan 8.230 nan 0.000 0.447 30 L N -1.255 119.960 121.223 -0.012 0.000 2.109 30 L HA -0.165 4.181 4.340 0.011 0.000 0.207 30 L C 2.468 179.349 176.870 0.019 0.000 1.086 30 L CA 1.026 55.876 54.840 0.017 0.000 0.760 30 L CB -0.580 41.470 42.059 -0.015 0.000 0.910 30 L HN 0.285 nan 8.230 nan 0.000 0.437 31 L N -0.717 120.508 121.223 0.004 0.000 1.994 31 L HA -0.229 4.117 4.340 0.011 0.000 0.208 31 L C 2.922 179.797 176.870 0.009 0.000 1.071 31 L CA 1.301 56.148 54.840 0.011 0.000 0.745 31 L CB -0.607 41.456 42.059 0.006 0.000 0.892 31 L HN 0.342 nan 8.230 nan 0.000 0.431 32 Q N -0.019 119.782 119.800 0.001 0.000 2.050 32 Q HA -0.223 4.124 4.340 0.011 0.000 0.202 32 Q C 2.091 178.090 176.000 -0.003 0.000 0.980 32 Q CA 1.495 57.296 55.803 -0.003 0.000 0.840 32 Q CB -0.246 28.487 28.738 -0.009 0.000 0.898 32 Q HN 0.575 nan 8.270 nan 0.000 0.424 33 E N 0.205 120.411 120.200 0.008 0.000 2.153 33 E HA -0.097 4.259 4.350 0.011 0.000 0.194 33 E C 2.001 178.602 176.600 0.002 0.000 0.988 33 E CA 0.982 57.389 56.400 0.012 0.000 0.811 33 E CB 0.178 29.902 29.700 0.041 0.000 0.746 33 E HN 0.175 nan 8.360 nan 0.000 0.466 34 S N 0.465 116.168 115.700 0.006 0.000 2.406 34 S HA -0.132 4.345 4.470 0.011 0.000 0.224 34 S C 1.919 176.495 174.600 -0.040 0.000 1.030 34 S CA 0.543 58.736 58.200 -0.013 0.000 0.958 34 S CB 0.004 63.211 63.200 0.011 0.000 0.811 34 S HN 0.281 nan 8.310 nan 0.000 0.489 35 Q N 0.972 120.761 119.800 -0.019 0.000 2.224 35 Q HA -0.140 4.207 4.340 0.011 0.000 0.203 35 Q C 0.663 176.642 176.000 -0.034 0.000 0.970 35 Q CA 1.303 57.096 55.803 -0.017 0.000 0.865 35 Q CB -0.000 28.742 28.738 0.006 0.000 0.922 35 Q HN 0.334 nan 8.270 nan 0.000 0.445 36 D N -0.135 120.243 120.400 -0.036 0.000 2.305 36 D HA 0.057 4.703 4.640 0.011 0.000 0.206 36 D C 1.532 177.798 176.300 -0.056 0.000 0.974 36 D CA 0.843 54.816 54.000 -0.046 0.000 0.871 36 D CB 0.174 40.952 40.800 -0.037 0.000 0.947 36 D HN 0.370 nan 8.370 nan 0.000 0.516 37 A N 0.625 123.409 122.820 -0.061 0.000 1.969 37 A HA -0.076 4.250 4.320 0.011 0.000 0.218 37 A C 2.371 179.886 177.584 -0.116 0.000 1.169 37 A CA 0.919 52.910 52.037 -0.076 0.000 0.635 37 A CB -0.330 18.627 19.000 -0.071 0.000 0.810 37 A HN 0.117 nan 8.150 nan 0.000 0.445 38 V N -0.379 119.448 119.914 -0.145 0.000 2.331 38 V HA -0.120 4.006 4.120 0.011 0.000 0.242 38 V C 2.537 178.565 176.094 -0.109 0.000 1.034 38 V CA 1.384 63.567 62.300 -0.195 0.000 1.027 38 V CB -0.732 30.926 31.823 -0.274 0.000 0.667 38 V HN 0.431 nan 8.190 nan 0.000 0.457 39 R N 0.105 120.571 120.500 -0.056 0.000 2.139 39 R HA -0.238 4.108 4.340 0.011 0.000 0.243 39 R C 2.296 178.580 176.300 -0.028 0.000 1.145 39 R CA 1.773 57.864 56.100 -0.014 0.000 0.976 39 R CB -0.457 29.797 30.300 -0.077 0.000 0.866 39 R HN 0.622 nan 8.270 nan 0.000 0.449 40 Q N 0.435 120.203 119.800 -0.053 0.000 2.049 40 Q HA -0.080 4.267 4.340 0.011 0.000 0.198 40 Q C 1.767 177.752 176.000 -0.026 0.000 0.971 40 Q CA 1.245 57.025 55.803 -0.038 0.000 0.833 40 Q CB 0.261 28.974 28.738 -0.043 0.000 0.896 40 Q HN 0.142 nan 8.270 nan 0.000 0.434 41 V N 0.906 120.787 119.914 -0.056 0.000 3.461 41 V HA -0.055 4.071 4.120 0.011 0.000 0.267 41 V C 1.938 177.975 176.094 -0.095 0.000 1.186 41 V CA 1.055 63.320 62.300 -0.058 0.000 1.154 41 V CB -0.165 31.614 31.823 -0.073 0.000 0.802 41 V HN 0.394 nan 8.190 nan 0.000 0.474 42 A N 0.382 123.118 122.820 -0.141 0.000 1.861 42 A HA 0.119 4.446 4.320 0.011 0.000 0.212 42 A C 2.427 180.006 177.584 -0.008 0.000 1.199 42 A CA 1.398 53.214 52.037 -0.368 0.000 0.613 42 A CB -0.674 18.085 19.000 -0.402 0.000 0.846 42 A HN 0.484 nan 8.150 nan 0.000 0.446 43 A N 0.185 123.113 122.820 0.181 0.000 1.908 43 A HA 0.100 4.427 4.320 0.011 0.000 0.218 43 A C 2.472 180.171 177.584 0.193 0.000 1.181 43 A CA 2.232 54.432 52.037 0.271 0.000 0.627 43 A CB -1.063 18.068 19.000 0.218 0.000 0.818 43 A HN 1.109 nan 8.150 nan 0.000 0.445 44 A N -0.940 121.949 122.820 0.116 0.000 1.978 44 A HA -0.159 4.167 4.320 0.011 0.000 0.220 44 A C 1.757 179.418 177.584 0.128 0.000 1.170 44 A CA 1.486 53.578 52.037 0.093 0.000 0.636 44 A CB -0.333 18.697 19.000 0.050 0.000 0.810 44 A HN 0.555 nan 8.150 nan 0.000 0.448 45 Q N -1.080 118.831 119.800 0.184 0.000 2.225 45 Q HA 0.278 4.624 4.340 0.011 0.000 0.222 45 Q C 0.825 177.052 176.000 0.377 0.000 0.887 45 Q CA 0.563 56.521 55.803 0.258 0.000 0.958 45 Q CB -0.054 28.840 28.738 0.259 0.000 1.058 45 Q HN 0.965 nan 8.270 nan 0.000 0.459 46 G N 0.837 109.811 108.800 0.290 0.000 2.141 46 G HA2 -0.239 3.728 3.960 0.011 0.000 0.231 46 G HA3 -0.239 3.728 3.960 0.011 0.000 0.231 46 G C -0.394 174.569 174.900 0.106 0.000 0.984 46 G CA -0.568 44.625 45.100 0.155 0.000 0.660 46 G HN 0.270 nan 8.290 nan 0.000 0.525 47 F N 1.723 121.691 119.950 0.030 0.000 2.421 47 F HA 0.483 5.017 4.527 0.011 0.000 0.358 47 F C 1.455 177.250 175.800 -0.007 0.000 1.115 47 F CA -0.281 57.705 58.000 -0.024 0.000 1.160 47 F CB 1.109 40.073 39.000 -0.061 0.000 1.123 47 F HN 0.444 nan 8.300 nan 0.000 0.508 48 E N 1.086 121.318 120.200 0.052 0.000 2.110 48 E HA 0.086 4.442 4.350 0.011 0.000 0.194 48 E C -0.311 176.298 176.600 0.015 0.000 0.944 48 E CA -0.251 56.198 56.400 0.081 0.000 0.899 48 E CB -0.329 29.398 29.700 0.045 0.000 0.907 48 E HN 0.478 nan 8.360 nan 0.000 0.473 49 E N 1.777 121.934 120.200 -0.071 0.000 2.491 49 E HA 0.003 4.360 4.350 0.011 0.000 0.250 49 E C -0.745 175.666 176.600 -0.316 0.000 1.061 49 E CA 0.304 56.621 56.400 -0.139 0.000 0.942 49 E CB 0.124 29.872 29.700 0.079 0.000 0.957 49 E HN 0.319 nan 8.360 nan 0.000 0.480 50 H N 3.054 121.946 119.070 -0.297 0.000 2.685 50 H HA 0.213 4.775 4.556 0.011 0.000 0.307 50 H C -0.772 174.380 175.328 -0.293 0.000 1.017 50 H CA -0.634 55.315 56.048 -0.165 0.000 1.237 50 H CB 0.626 30.357 29.762 -0.053 0.000 1.409 50 H HN 0.504 nan 8.280 nan 0.000 0.488 51 H N 1.292 120.454 119.070 0.154 0.000 2.481 51 H HA 0.265 4.827 4.556 0.010 0.000 0.333 51 H C 0.248 175.662 175.328 0.144 0.000 1.066 51 H CA -0.577 55.547 56.048 0.128 0.000 1.209 51 H CB 1.319 31.135 29.762 0.090 0.000 1.445 51 H HN 0.527 nan 8.280 nan 0.000 0.488 52 T N 0.197 114.894 114.554 0.237 0.000 2.918 52 T HA 0.630 4.986 4.350 0.011 0.000 0.286 52 T C -0.740 174.123 174.700 0.272 0.000 1.026 52 T CA -0.870 61.355 62.100 0.208 0.000 1.031 52 T CB 1.364 70.307 68.868 0.126 0.000 1.046 52 T HN 0.414 nan 8.240 nan 0.000 0.479 53 F N 1.599 121.585 119.950 0.061 0.000 2.604 53 F HA 0.494 5.028 4.527 0.011 0.000 0.316 53 F C -0.819 174.997 175.800 0.028 0.000 1.136 53 F CA -0.574 57.450 58.000 0.041 0.000 0.989 53 F CB 2.063 41.085 39.000 0.037 0.000 1.258 53 F HN 0.823 nan 8.300 nan 0.000 0.451 54 S N 6.295 121.856 115.700 -0.231 0.000 2.448 54 S HA 0.600 5.077 4.470 0.011 0.000 0.320 54 S C -0.535 173.968 174.600 -0.163 0.000 1.071 54 S CA -0.654 57.474 58.200 -0.120 0.000 1.113 54 S CB 0.854 63.984 63.200 -0.116 0.000 0.972 54 S HN 0.535 nan 8.310 nan 0.000 0.465 55 I N 3.800 124.399 120.570 0.048 0.000 2.294 55 I HA 0.216 4.392 4.170 0.011 0.000 0.295 55 I C -0.395 175.727 176.117 0.008 0.000 1.098 55 I CA -0.343 61.012 61.300 0.091 0.000 1.277 55 I CB 0.066 38.166 38.000 0.166 0.000 1.434 55 I HN 0.545 nan 8.210 nan 0.000 0.498 56 D N 8.156 128.533 120.400 -0.038 0.000 2.437 56 D HA 0.260 4.907 4.640 0.011 0.000 0.259 56 D C -1.577 174.691 176.300 -0.054 0.000 1.118 56 D CA -1.936 52.036 54.000 -0.046 0.000 1.017 56 D CB 0.466 41.226 40.800 -0.066 0.000 1.120 56 D HN 0.166 nan 8.370 nan 0.000 0.541 57 P HA -0.041 nan 4.420 nan 0.000 0.228 57 P C 0.451 177.686 177.300 -0.108 0.000 1.151 57 P CA 0.795 63.843 63.100 -0.087 0.000 0.770 57 P CB 0.285 31.948 31.700 -0.062 0.000 0.786 58 N N -1.199 117.450 118.700 -0.086 0.000 2.171 58 N HA -0.062 4.684 4.740 0.011 0.000 0.184 58 N C 0.419 175.874 175.510 -0.092 0.000 1.021 58 N CA 0.969 53.969 53.050 -0.084 0.000 0.854 58 N CB -1.546 36.897 38.487 -0.073 0.000 0.994 58 N HN 0.028 nan 8.380 nan 0.000 0.426 59 T N 3.090 117.596 114.554 -0.080 0.000 2.666 59 T HA -0.060 4.296 4.350 0.011 0.000 0.265 59 T C 0.067 174.718 174.700 -0.082 0.000 1.009 59 T CA 0.317 62.404 62.100 -0.021 0.000 1.238 59 T CB -0.303 68.639 68.868 0.124 0.000 0.969 59 T HN 0.108 nan 8.240 nan 0.000 0.515 60 D N 1.933 122.304 120.400 -0.049 0.000 2.192 60 D HA -0.008 4.639 4.640 0.011 0.000 0.238 60 D C 0.899 177.135 176.300 -0.106 0.000 1.348 60 D CA 0.052 53.997 54.000 -0.092 0.000 0.938 60 D CB 0.326 41.144 40.800 0.030 0.000 1.256 60 D HN 0.707 nan 8.370 nan 0.000 0.529 61 W N -0.455 120.878 121.300 0.055 0.000 3.256 61 W HA 0.105 4.771 4.660 0.011 0.000 0.269 61 W C 1.495 178.062 176.519 0.080 0.000 1.310 61 W CA -0.366 57.012 57.345 0.054 0.000 1.673 61 W CB -0.050 29.420 29.460 0.016 0.000 1.115 61 W HN 0.163 nan 8.180 nan 0.000 0.686 62 N N 0.303 119.152 118.700 0.248 0.000 2.395 62 N HA 0.023 4.769 4.740 0.011 0.000 0.175 62 N C 1.695 177.345 175.510 0.233 0.000 1.029 62 N CA 1.222 54.402 53.050 0.217 0.000 0.897 62 N CB -0.400 38.174 38.487 0.145 0.000 0.991 62 N HN 0.115 nan 8.380 nan 0.000 0.441 63 A N 0.537 123.484 122.820 0.211 0.000 2.132 63 A HA 0.182 4.509 4.320 0.011 0.000 0.213 63 A C 1.846 179.533 177.584 0.173 0.000 1.154 63 A CA 0.068 52.266 52.037 0.270 0.000 0.753 63 A CB -0.110 19.105 19.000 0.358 0.000 0.826 63 A HN 0.231 nan 8.150 nan 0.000 0.469 64 I N -1.952 118.694 120.570 0.127 0.000 3.603 64 I HA 0.128 4.305 4.170 0.011 0.000 0.297 64 I C 1.386 177.554 176.117 0.086 0.000 1.269 64 I CA 0.666 61.979 61.300 0.022 0.000 1.361 64 I CB -0.037 38.003 38.000 0.067 0.000 1.063 64 I HN 0.347 nan 8.210 nan 0.000 0.448 65 F N 1.225 121.196 119.950 0.035 0.000 2.776 65 F HA 0.043 4.576 4.527 0.010 0.000 0.300 65 F C 2.164 177.962 175.800 -0.003 0.000 1.116 65 F CA 0.847 58.862 58.000 0.025 0.000 1.375 65 F CB 0.136 39.170 39.000 0.057 0.000 1.109 65 F HN 0.097 nan 8.300 nan 0.000 0.585 66 S N -0.948 114.742 115.700 -0.017 0.000 2.517 66 S HA 0.132 4.608 4.470 0.011 0.000 0.214 66 S C 1.589 176.079 174.600 -0.183 0.000 0.991 66 S CA 0.079 58.221 58.200 -0.095 0.000 0.906 66 S CB -0.347 62.874 63.200 0.034 0.000 0.789 66 S HN 0.410 nan 8.310 nan 0.000 0.513 67 L N 0.217 121.303 121.223 -0.229 0.000 2.253 67 L HA 0.166 4.512 4.340 0.011 0.000 0.205 67 L C 2.261 178.993 176.870 -0.231 0.000 1.078 67 L CA 0.407 55.072 54.840 -0.291 0.000 0.805 67 L CB -0.472 41.324 42.059 -0.439 0.000 0.963 67 L HN 0.373 nan 8.230 nan 0.000 0.459 68 C N -0.278 118.889 119.300 -0.222 0.000 2.464 68 C HA -0.083 4.384 4.460 0.011 0.000 0.278 68 C C 2.732 177.588 174.990 -0.224 0.000 1.375 68 C CA 0.591 59.495 59.018 -0.190 0.000 1.761 68 C CB -0.315 27.333 27.740 -0.153 0.000 1.944 68 C HN 0.547 nan 8.230 nan 0.000 0.509 69 Q N 1.849 121.450 119.800 -0.332 0.000 2.311 69 Q HA 0.085 4.431 4.340 0.011 0.000 0.203 69 Q C 1.931 177.811 176.000 -0.199 0.000 0.954 69 Q CA 1.825 57.443 55.803 -0.308 0.000 0.885 69 Q CB -0.454 28.022 28.738 -0.436 0.000 0.963 69 Q HN 0.516 nan 8.270 nan 0.000 0.471 70 A N 1.225 123.928 122.820 -0.195 0.000 2.024 70 A HA -0.054 4.272 4.320 0.011 0.000 0.220 70 A C 1.290 178.796 177.584 -0.129 0.000 1.164 70 A CA 1.395 53.322 52.037 -0.183 0.000 0.643 70 A CB -0.810 18.063 19.000 -0.211 0.000 0.806 70 A HN 0.651 nan 8.150 nan 0.000 0.451 71 M N -1.217 118.345 119.600 -0.064 0.000 2.036 71 M HA 0.648 5.135 4.480 0.011 0.000 0.337 71 M C -0.748 175.568 176.300 0.028 0.000 1.012 71 M CA -0.096 55.231 55.300 0.045 0.000 0.962 71 M CB 1.214 33.944 32.600 0.216 0.000 1.423 71 M HN -0.037 nan 8.290 nan 0.000 0.405 72 S N 4.202 119.859 115.700 -0.071 0.000 2.571 72 S HA 0.750 5.226 4.470 0.011 0.000 0.284 72 S C -0.979 173.522 174.600 -0.166 0.000 1.128 72 S CA -0.650 57.485 58.200 -0.109 0.000 0.970 72 S CB 1.212 64.358 63.200 -0.089 0.000 1.039 72 S HN 0.712 nan 8.310 nan 0.000 0.485 73 L N 4.847 125.957 121.223 -0.188 0.000 2.357 73 L HA 0.593 4.939 4.340 0.011 0.000 0.273 73 L C -0.100 176.800 176.870 0.050 0.000 1.080 73 L CA -0.472 54.293 54.840 -0.125 0.000 0.803 73 L CB 0.215 42.164 42.059 -0.184 0.000 1.174 73 L HN 0.664 nan 8.230 nan 0.000 0.443 74 F N 0.199 120.081 119.950 -0.113 0.000 2.361 74 F HA 0.866 5.399 4.527 0.010 0.000 0.364 74 F C 0.121 175.854 175.800 -0.111 0.000 1.120 74 F CA -0.995 56.931 58.000 -0.124 0.000 1.102 74 F CB 0.554 39.496 39.000 -0.097 0.000 1.183 74 F HN 0.500 nan 8.300 nan 0.000 0.476 75 A N 3.186 125.903 122.820 -0.171 0.000 2.317 75 A HA 0.593 4.919 4.320 0.011 0.000 0.327 75 A C 0.078 177.578 177.584 -0.141 0.000 1.178 75 A CA -0.657 51.259 52.037 -0.201 0.000 0.817 75 A CB 0.538 19.441 19.000 -0.160 0.000 1.189 75 A HN 1.008 nan 8.150 nan 0.000 0.489 76 S N 2.878 118.500 115.700 -0.131 0.000 2.626 76 S HA 0.074 4.550 4.470 0.011 0.000 0.303 76 S C 0.243 174.714 174.600 -0.214 0.000 1.256 76 S CA -0.160 57.961 58.200 -0.132 0.000 1.069 76 S CB -0.079 63.068 63.200 -0.089 0.000 0.807 76 S HN 0.658 nan 8.310 nan 0.000 0.500 77 R N 2.827 123.090 120.500 -0.396 0.000 2.481 77 R HA -0.043 4.304 4.340 0.011 0.000 0.291 77 R C 0.231 176.239 176.300 -0.486 0.000 0.934 77 R CA 0.644 56.280 56.100 -0.773 0.000 1.116 77 R CB -0.170 28.973 30.300 -1.929 0.000 0.895 77 R HN 0.769 nan 8.270 nan 0.000 0.410 78 Q N 1.158 120.852 119.800 -0.176 0.000 2.337 78 Q HA 0.329 4.675 4.340 0.011 0.000 0.270 78 Q C -1.072 175.061 176.000 0.222 0.000 1.043 78 Q CA -0.866 54.971 55.803 0.056 0.000 0.794 78 Q CB 2.168 30.985 28.738 0.132 0.000 1.281 78 Q HN 0.312 nan 8.270 nan 0.000 0.446 79 T N 3.182 117.810 114.554 0.124 0.000 2.738 79 T HA 0.301 4.657 4.350 0.011 0.000 0.298 79 T C -0.647 174.165 174.700 0.188 0.000 0.962 79 T CA -0.503 61.690 62.100 0.155 0.000 0.972 79 T CB 0.253 69.177 68.868 0.093 0.000 0.928 79 T HN 0.410 nan 8.240 nan 0.000 0.474 80 L N 5.633 126.962 121.223 0.177 0.000 2.265 80 L HA 0.658 5.004 4.340 0.011 0.000 0.288 80 L C -0.811 176.144 176.870 0.142 0.000 1.058 80 L CA -0.848 54.088 54.840 0.159 0.000 0.809 80 L CB 0.653 42.762 42.059 0.083 0.000 1.179 80 L HN 0.525 nan 8.230 nan 0.000 0.429 81 L N 6.376 127.696 121.223 0.161 0.000 2.317 81 L HA 0.662 5.008 4.340 0.011 0.000 0.281 81 L C -1.534 175.432 176.870 0.160 0.000 1.024 81 L CA -0.220 54.709 54.840 0.148 0.000 0.810 81 L CB 1.486 43.632 42.059 0.144 0.000 1.240 81 L HN 0.600 nan 8.230 nan 0.000 0.427 82 L N 6.222 127.529 121.223 0.141 0.000 2.372 82 L HA 0.489 4.835 4.340 0.011 0.000 0.273 82 L C -0.706 176.249 176.870 0.141 0.000 0.989 82 L CA -0.453 54.484 54.840 0.161 0.000 0.841 82 L CB 1.568 43.691 42.059 0.107 0.000 1.225 82 L HN 0.548 nan 8.230 nan 0.000 0.414 83 L N 3.448 124.756 121.223 0.143 0.000 2.399 83 L HA 0.481 4.827 4.340 0.011 0.000 0.266 83 L C -0.368 176.552 176.870 0.083 0.000 1.114 83 L CA -0.707 54.188 54.840 0.093 0.000 0.804 83 L CB 1.419 43.514 42.059 0.059 0.000 1.146 83 L HN 0.380 nan 8.230 nan 0.000 0.451 84 L N 2.422 123.684 121.223 0.065 0.000 2.334 84 L HA 0.555 4.902 4.340 0.011 0.000 0.270 84 L C -2.069 174.822 176.870 0.036 0.000 1.018 84 L CA -1.318 53.557 54.840 0.057 0.000 0.811 84 L CB 0.992 43.092 42.059 0.068 0.000 1.271 84 L HN 0.380 nan 8.230 nan 0.000 0.443 85 P HA 0.183 nan 4.420 nan 0.000 0.276 85 P C 0.171 177.487 177.300 0.026 0.000 1.252 85 P CA -0.481 62.630 63.100 0.018 0.000 0.802 85 P CB 0.631 32.337 31.700 0.011 0.000 1.035 86 E N 0.893 121.107 120.200 0.022 0.000 2.097 86 E HA -0.206 4.151 4.350 0.011 0.000 0.196 86 E C 1.288 177.910 176.600 0.035 0.000 1.000 86 E CA 1.583 58.000 56.400 0.029 0.000 0.804 86 E CB -0.637 29.079 29.700 0.028 0.000 0.740 86 E HN 0.402 nan 8.360 nan 0.000 0.454 87 N N 0.002 118.721 118.700 0.033 0.000 2.453 87 N HA -0.039 4.708 4.740 0.011 0.000 0.183 87 N C 1.136 176.671 175.510 0.043 0.000 1.041 87 N CA 1.075 54.147 53.050 0.037 0.000 0.900 87 N CB 0.104 38.610 38.487 0.032 0.000 0.961 87 N HN 0.290 nan 8.380 nan 0.000 0.443 88 G N -0.022 108.806 108.800 0.046 0.000 2.481 88 G HA2 -0.212 3.755 3.960 0.011 0.000 0.230 88 G HA3 -0.212 3.755 3.960 0.011 0.000 0.230 88 G C -2.590 172.349 174.900 0.066 0.000 1.210 88 G CA -0.570 44.567 45.100 0.061 0.000 0.936 88 G HN 0.144 nan 8.290 nan 0.000 0.583 89 P HA 0.302 nan 4.420 nan 0.000 0.273 89 P C -0.218 177.132 177.300 0.084 0.000 1.428 89 P CA -0.356 62.806 63.100 0.102 0.000 0.995 89 P CB -0.129 31.721 31.700 0.249 0.000 1.286 90 N N 1.802 120.527 118.700 0.041 0.000 2.399 90 N HA 0.149 4.895 4.740 0.011 0.000 0.250 90 N C 1.283 176.821 175.510 0.047 0.000 1.272 90 N CA -0.341 52.733 53.050 0.039 0.000 0.928 90 N CB 0.099 38.596 38.487 0.017 0.000 1.158 90 N HN 0.139 nan 8.380 nan 0.000 0.463 91 A N 0.520 123.377 122.820 0.061 0.000 1.986 91 A HA -0.142 4.184 4.320 0.011 0.000 0.220 91 A C 2.145 179.783 177.584 0.090 0.000 1.171 91 A CA 2.244 54.331 52.037 0.082 0.000 0.640 91 A CB -1.487 17.562 19.000 0.083 0.000 0.811 91 A HN 0.908 nan 8.150 nan 0.000 0.451 92 A N -0.521 122.333 122.820 0.056 0.000 1.929 92 A HA 0.071 4.397 4.320 0.011 0.000 0.216 92 A C 1.921 179.491 177.584 -0.024 0.000 1.176 92 A CA 1.510 53.569 52.037 0.037 0.000 0.628 92 A CB -0.368 18.569 19.000 -0.104 0.000 0.816 92 A HN 0.523 nan 8.150 nan 0.000 0.444 93 I N -1.115 119.417 120.570 -0.062 0.000 4.070 93 I HA 0.049 4.226 4.170 0.011 0.000 0.328 93 I C 1.663 177.682 176.117 -0.164 0.000 1.298 93 I CA 0.063 61.301 61.300 -0.104 0.000 1.173 93 I CB -0.078 37.860 38.000 -0.103 0.000 1.051 93 I HN 0.137 nan 8.210 nan 0.000 0.409 94 N N 1.538 120.177 118.700 -0.101 0.000 2.381 94 N HA -0.138 4.608 4.740 0.011 0.000 0.182 94 N C 1.599 176.935 175.510 -0.290 0.000 1.025 94 N CA 1.291 54.246 53.050 -0.159 0.000 0.888 94 N CB 0.183 38.754 38.487 0.140 0.000 0.965 94 N HN 0.431 nan 8.380 nan 0.000 0.438 95 E N -0.434 119.707 120.200 -0.098 0.000 2.166 95 E HA 0.010 4.366 4.350 0.011 0.000 0.192 95 E C 1.688 178.269 176.600 -0.033 0.000 0.967 95 E CA 0.203 56.593 56.400 -0.017 0.000 0.840 95 E CB 0.049 29.822 29.700 0.121 0.000 0.795 95 E HN 0.427 nan 8.360 nan 0.000 0.470 96 Q N 0.757 120.551 119.800 -0.012 0.000 2.124 96 Q HA -0.150 4.196 4.340 0.011 0.000 0.202 96 Q C 2.341 178.255 176.000 -0.143 0.000 0.977 96 Q CA 1.047 56.845 55.803 -0.008 0.000 0.850 96 Q CB -0.133 28.598 28.738 -0.012 0.000 0.901 96 Q HN 0.297 nan 8.270 nan 0.000 0.429 97 L N 0.332 121.352 121.223 -0.338 0.000 1.970 97 L HA -0.246 4.101 4.340 0.011 0.000 0.212 97 L C 2.410 179.096 176.870 -0.307 0.000 1.071 97 L CA 1.120 55.661 54.840 -0.498 0.000 0.751 97 L CB -0.817 40.506 42.059 -1.227 0.000 0.889 97 L HN 0.237 nan 8.230 nan 0.000 0.432 98 L N -0.238 120.803 121.223 -0.303 0.000 2.082 98 L HA -0.337 4.009 4.340 0.011 0.000 0.223 98 L C 2.649 179.526 176.870 0.012 0.000 1.086 98 L CA 2.166 57.009 54.840 0.005 0.000 0.793 98 L CB -1.227 40.864 42.059 0.052 0.000 0.896 98 L HN 0.373 nan 8.230 nan 0.000 0.441 99 T N -0.371 114.169 114.554 -0.023 0.000 2.803 99 T HA -0.157 4.199 4.350 0.011 0.000 0.269 99 T C 1.807 176.493 174.700 -0.024 0.000 1.052 99 T CA 1.262 63.358 62.100 -0.008 0.000 1.136 99 T CB -0.187 68.682 68.868 0.002 0.000 0.864 99 T HN 0.266 nan 8.240 nan 0.000 0.467 100 L N 1.106 122.303 121.223 -0.043 0.000 2.354 100 L HA 0.038 4.384 4.340 0.011 0.000 0.212 100 L C 3.024 179.875 176.870 -0.032 0.000 1.091 100 L CA 1.082 55.890 54.840 -0.054 0.000 0.828 100 L CB -0.947 41.067 42.059 -0.075 0.000 0.973 100 L HN 0.368 nan 8.230 nan 0.000 0.461 101 T N -2.644 111.920 114.554 0.017 0.000 2.897 101 T HA -0.140 4.217 4.350 0.011 0.000 0.271 101 T C 1.750 176.451 174.700 0.002 0.000 1.084 101 T CA 1.382 63.508 62.100 0.045 0.000 1.123 101 T CB -0.496 68.453 68.868 0.134 0.000 0.865 101 T HN 0.393 nan 8.240 nan 0.000 0.496 102 G N 0.747 109.542 108.800 -0.009 0.000 2.595 102 G HA2 0.289 4.255 3.960 0.011 0.000 0.213 102 G HA3 0.289 4.255 3.960 0.011 0.000 0.213 102 G C 0.671 175.534 174.900 -0.061 0.000 1.141 102 G CA -0.417 44.671 45.100 -0.021 0.000 0.806 102 G HN 0.539 nan 8.290 nan 0.000 0.530 103 L N 1.916 123.083 121.223 -0.093 0.000 2.415 103 L HA 0.357 4.704 4.340 0.011 0.000 0.269 103 L C -0.777 175.880 176.870 -0.355 0.000 1.244 103 L CA -0.032 54.694 54.840 -0.191 0.000 1.113 103 L CB 0.136 42.108 42.059 -0.145 0.000 1.352 103 L HN 0.052 nan 8.230 nan 0.000 0.433 104 L N 2.673 123.682 121.223 -0.356 0.000 2.388 104 L HA 0.386 4.733 4.340 0.011 0.000 0.267 104 L C -0.279 176.438 176.870 -0.257 0.000 0.995 104 L CA -0.547 54.107 54.840 -0.309 0.000 0.864 104 L CB 0.871 42.846 42.059 -0.140 0.000 1.216 104 L HN 0.480 nan 8.230 nan 0.000 0.430 105 H N -0.291 118.788 119.070 0.015 0.000 2.585 105 H HA 0.307 4.870 4.556 0.011 0.000 0.338 105 H C -0.167 175.188 175.328 0.046 0.000 1.295 105 H CA -0.981 55.080 56.048 0.021 0.000 1.356 105 H CB 1.421 31.191 29.762 0.012 0.000 1.736 105 H HN 0.305 nan 8.280 nan 0.000 0.629 106 D N -0.513 120.002 120.400 0.191 0.000 2.348 106 D HA -0.048 4.599 4.640 0.011 0.000 0.211 106 D C 0.607 177.012 176.300 0.174 0.000 0.998 106 D CA 0.527 54.631 54.000 0.174 0.000 0.873 106 D CB 0.072 40.945 40.800 0.122 0.000 0.925 106 D HN 0.447 nan 8.370 nan 0.000 0.524 107 D N -0.468 120.006 120.400 0.123 0.000 2.249 107 D HA -0.000 4.646 4.640 0.011 0.000 0.205 107 D C 0.473 176.801 176.300 0.046 0.000 0.962 107 D CA 0.355 54.333 54.000 -0.037 0.000 0.860 107 D CB 0.848 41.602 40.800 -0.077 0.000 0.955 107 D HN 0.148 nan 8.370 nan 0.000 0.505 108 L N 1.532 122.912 121.223 0.262 0.000 2.325 108 L HA 0.336 4.683 4.340 0.011 0.000 0.281 108 L C -0.838 176.184 176.870 0.253 0.000 1.004 108 L CA -0.744 54.250 54.840 0.257 0.000 0.823 108 L CB 2.075 44.278 42.059 0.240 0.000 1.236 108 L HN -0.070 nan 8.230 nan 0.000 0.415 109 L N 5.266 126.683 121.223 0.323 0.000 2.298 109 L HA 0.460 4.806 4.340 0.011 0.000 0.284 109 L C -0.518 176.430 176.870 0.131 0.000 1.013 109 L CA -0.401 54.558 54.840 0.199 0.000 0.824 109 L CB 1.621 43.749 42.059 0.114 0.000 1.221 109 L HN 0.466 nan 8.230 nan 0.000 0.418 110 L N 6.480 127.748 121.223 0.075 0.000 2.305 110 L HA 0.583 4.930 4.340 0.011 0.000 0.281 110 L C -0.911 176.032 176.870 0.123 0.000 1.085 110 L CA 0.552 55.435 54.840 0.071 0.000 0.813 110 L CB 0.513 42.584 42.059 0.021 0.000 1.157 110 L HN 0.577 nan 8.230 nan 0.000 0.436 111 I N 5.145 125.796 120.570 0.135 0.000 2.619 111 I HA 0.511 4.688 4.170 0.011 0.000 0.292 111 I C -1.252 174.947 176.117 0.136 0.000 1.100 111 I CA -0.805 60.592 61.300 0.160 0.000 1.043 111 I CB 2.389 40.478 38.000 0.149 0.000 1.239 111 I HN 0.308 nan 8.210 nan 0.000 0.420 112 V N 5.892 125.893 119.914 0.145 0.000 2.623 112 V HA 0.505 4.631 4.120 0.011 0.000 0.304 112 V C -0.523 175.650 176.094 0.131 0.000 1.054 112 V CA -0.694 61.690 62.300 0.140 0.000 0.882 112 V CB 2.151 34.074 31.823 0.165 0.000 1.002 112 V HN 0.717 nan 8.190 nan 0.000 0.424 113 R N 2.878 123.445 120.500 0.111 0.000 2.439 113 R HA 0.794 5.141 4.340 0.011 0.000 0.310 113 R C -0.179 176.171 176.300 0.083 0.000 0.955 113 R CA 0.042 56.197 56.100 0.091 0.000 0.853 113 R CB 1.758 32.100 30.300 0.071 0.000 1.171 113 R HN 0.997 nan 8.270 nan 0.000 0.449 114 G N 2.220 111.069 108.800 0.081 0.000 2.488 114 G HA2 0.146 4.112 3.960 0.011 0.000 0.301 114 G HA3 0.146 4.112 3.960 0.011 0.000 0.301 114 G C -1.253 173.685 174.900 0.063 0.000 1.339 114 G CA -0.883 44.259 45.100 0.070 0.000 0.803 114 G HN 0.531 nan 8.290 nan 0.000 0.482 115 N N 0.140 118.873 118.700 0.054 0.000 2.267 115 N HA 0.231 4.978 4.740 0.011 0.000 0.269 115 N C 0.457 175.999 175.510 0.054 0.000 1.287 115 N CA -0.039 53.040 53.050 0.048 0.000 0.916 115 N CB 0.023 38.536 38.487 0.044 0.000 1.052 115 N HN 0.769 nan 8.380 nan 0.000 0.496 116 K N 0.202 120.629 120.400 0.046 0.000 2.144 116 K HA 0.448 4.774 4.320 0.011 0.000 0.270 116 K C -0.573 176.043 176.600 0.027 0.000 1.005 116 K CA -0.491 55.820 56.287 0.040 0.000 0.932 116 K CB 0.443 32.967 32.500 0.040 0.000 1.021 116 K HN 0.330 nan 8.250 nan 0.000 0.462 117 L N 1.235 122.457 121.223 -0.002 0.000 2.360 117 L HA 0.295 4.642 4.340 0.011 0.000 0.271 117 L C 0.484 177.334 176.870 -0.032 0.000 1.057 117 L CA -1.115 53.710 54.840 -0.026 0.000 0.803 117 L CB 1.487 43.491 42.059 -0.092 0.000 1.207 117 L HN 0.859 nan 8.230 nan 0.000 0.445 118 S N 0.645 116.335 115.700 -0.018 0.000 2.560 118 S HA 0.085 4.561 4.470 0.011 0.000 0.284 118 S C 0.923 175.489 174.600 -0.056 0.000 1.327 118 S CA -0.331 57.859 58.200 -0.017 0.000 1.055 118 S CB 0.687 63.887 63.200 -0.000 0.000 0.868 118 S HN 0.731 nan 8.310 nan 0.000 0.506 119 K N 2.461 122.831 120.400 -0.050 0.000 2.113 119 K HA -0.176 4.150 4.320 0.011 0.000 0.208 119 K C 2.329 178.872 176.600 -0.094 0.000 1.047 119 K CA 1.654 57.897 56.287 -0.074 0.000 0.928 119 K CB -0.597 31.874 32.500 -0.049 0.000 0.716 119 K HN 0.797 nan 8.250 nan 0.000 0.446 120 A N 1.064 123.846 122.820 -0.064 0.000 1.929 120 A HA -0.155 4.172 4.320 0.011 0.000 0.216 120 A C 2.020 179.564 177.584 -0.066 0.000 1.176 120 A CA 0.952 52.956 52.037 -0.054 0.000 0.628 120 A CB -0.197 18.790 19.000 -0.022 0.000 0.816 120 A HN 0.198 nan 8.150 nan 0.000 0.444 121 Q N 0.271 120.035 119.800 -0.060 0.000 2.030 121 Q HA -0.241 4.105 4.340 0.011 0.000 0.204 121 Q C 1.839 177.705 176.000 -0.223 0.000 0.986 121 Q CA 1.908 57.683 55.803 -0.046 0.000 0.843 121 Q CB -0.503 28.223 28.738 -0.020 0.000 0.904 121 Q HN 0.817 nan 8.270 nan 0.000 0.420 122 E N 1.034 121.014 120.200 -0.366 0.000 2.033 122 E HA -0.170 4.186 4.350 0.011 0.000 0.199 122 E C 1.463 177.703 176.600 -0.599 0.000 1.011 122 E CA 1.167 57.123 56.400 -0.740 0.000 0.815 122 E CB -0.166 29.234 29.700 -0.500 0.000 0.755 122 E HN 0.309 nan 8.360 nan 0.000 0.451 123 N N 0.539 119.069 118.700 -0.283 0.000 2.567 123 N HA 0.053 4.799 4.740 0.011 0.000 0.195 123 N C -0.666 174.739 175.510 -0.174 0.000 1.242 123 N CA 0.286 53.240 53.050 -0.161 0.000 0.884 123 N CB -0.002 38.433 38.487 -0.087 0.000 1.007 123 N HN 0.098 nan 8.380 nan 0.000 0.450 124 A N 0.453 123.112 122.820 -0.269 0.000 2.522 124 A HA 0.447 4.773 4.320 0.011 0.000 0.256 124 A C 1.619 178.969 177.584 -0.389 0.000 1.086 124 A CA 0.250 52.155 52.037 -0.221 0.000 0.763 124 A CB 0.033 19.026 19.000 -0.012 0.000 1.024 124 A HN 0.306 nan 8.150 nan 0.000 0.502 125 A N 4.714 127.470 122.820 -0.107 0.000 1.865 125 A HA -0.308 4.019 4.320 0.011 0.000 0.244 125 A C 2.018 179.552 177.584 -0.083 0.000 1.984 125 A CA 2.711 54.724 52.037 -0.041 0.000 0.785 125 A CB -1.749 17.299 19.000 0.080 0.000 0.849 125 A HN 1.587 nan 8.150 nan 0.000 0.501 126 W N -1.738 119.617 121.300 0.092 0.000 2.290 126 W HA -0.270 4.396 4.660 0.010 0.000 0.311 126 W C 1.978 178.560 176.519 0.104 0.000 1.238 126 W CA 1.388 58.783 57.345 0.083 0.000 1.255 126 W CB -1.589 27.923 29.460 0.086 0.000 1.145 126 W HN 0.381 nan 8.180 nan 0.000 0.506 127 F N 2.977 122.332 119.950 -0.993 0.000 2.102 127 F HA -0.178 4.356 4.527 0.011 0.000 0.298 127 F C 2.554 178.153 175.800 -0.336 0.000 1.105 127 F CA 3.262 60.761 58.000 -0.837 0.000 1.239 127 F CB -0.630 37.595 39.000 -1.292 0.000 0.991 127 F HN -0.239 nan 8.300 nan 0.000 0.474 128 T N 0.017 114.476 114.554 -0.157 0.000 3.055 128 T HA 0.063 4.419 4.350 0.011 0.000 0.265 128 T C 2.001 176.636 174.700 -0.108 0.000 1.111 128 T CA 0.785 62.819 62.100 -0.111 0.000 1.118 128 T CB -0.412 68.434 68.868 -0.037 0.000 0.909 128 T HN 0.336 nan 8.240 nan 0.000 0.501 129 A N 1.159 123.932 122.820 -0.079 0.000 1.975 129 A HA 0.258 4.585 4.320 0.011 0.000 0.215 129 A C 2.162 179.708 177.584 -0.063 0.000 1.170 129 A CA 0.491 52.503 52.037 -0.042 0.000 0.656 129 A CB -0.570 18.437 19.000 0.011 0.000 0.821 129 A HN 0.435 nan 8.150 nan 0.000 0.449 130 L N -0.522 120.648 121.223 -0.088 0.000 2.083 130 L HA -0.211 4.135 4.340 0.011 0.000 0.209 130 L C 3.017 179.775 176.870 -0.186 0.000 1.083 130 L CA 0.860 55.625 54.840 -0.125 0.000 0.752 130 L CB -0.741 41.228 42.059 -0.150 0.000 0.899 130 L HN 0.446 nan 8.230 nan 0.000 0.433 131 A N 0.880 123.550 122.820 -0.250 0.000 1.883 131 A HA -0.426 3.901 4.320 0.011 0.000 0.232 131 A C 2.093 179.579 177.584 -0.164 0.000 1.671 131 A CA 2.900 54.790 52.037 -0.244 0.000 0.748 131 A CB -1.188 17.708 19.000 -0.174 0.000 0.850 131 A HN 0.515 nan 8.150 nan 0.000 0.488 132 N N -0.696 117.936 118.700 -0.113 0.000 2.289 132 N HA -0.091 4.655 4.740 0.011 0.000 0.184 132 N C 1.827 177.282 175.510 -0.091 0.000 1.016 132 N CA 1.372 54.372 53.050 -0.085 0.000 0.872 132 N CB -0.329 38.123 38.487 -0.060 0.000 0.973 132 N HN 0.611 nan 8.380 nan 0.000 0.433 133 R N -0.144 120.290 120.500 -0.109 0.000 2.090 133 R HA 0.049 4.395 4.340 0.011 0.000 0.228 133 R C 0.613 176.807 176.300 -0.176 0.000 1.110 133 R CA 0.651 56.676 56.100 -0.125 0.000 0.973 133 R CB -0.195 30.033 30.300 -0.120 0.000 0.869 133 R HN 0.196 nan 8.270 nan 0.000 0.440 134 S N 0.433 116.019 115.700 -0.190 0.000 2.562 134 S HA 0.378 4.854 4.470 0.011 0.000 0.275 134 S C 0.063 174.574 174.600 -0.148 0.000 1.281 134 S CA -0.928 57.141 58.200 -0.219 0.000 1.045 134 S CB 2.135 65.193 63.200 -0.238 0.000 0.962 134 S HN -0.138 nan 8.310 nan 0.000 0.503 135 V N 3.086 122.934 119.914 -0.110 0.000 2.472 135 V HA 0.492 4.618 4.120 0.011 0.000 0.290 135 V C -0.025 176.148 176.094 0.132 0.000 1.037 135 V CA -0.537 61.811 62.300 0.079 0.000 0.908 135 V CB 1.431 33.450 31.823 0.326 0.000 0.985 135 V HN 0.964 nan 8.190 nan 0.000 0.454 136 Q N 3.444 123.309 119.800 0.109 0.000 2.337 136 Q HA 0.621 4.967 4.340 0.011 0.000 0.270 136 Q C -1.898 174.182 176.000 0.133 0.000 1.043 136 Q CA -0.454 55.428 55.803 0.132 0.000 0.794 136 Q CB 2.358 31.176 28.738 0.133 0.000 1.281 136 Q HN 0.568 nan 8.270 nan 0.000 0.446 137 V N 2.574 122.575 119.914 0.145 0.000 2.483 137 V HA 0.405 4.531 4.120 0.011 0.000 0.295 137 V C -0.030 176.158 176.094 0.157 0.000 1.035 137 V CA -0.630 61.756 62.300 0.144 0.000 0.896 137 V CB 1.825 33.719 31.823 0.118 0.000 0.986 137 V HN 0.797 nan 8.190 nan 0.000 0.447 138 T N 3.182 117.860 114.554 0.208 0.000 2.727 138 T HA 0.189 4.545 4.350 0.011 0.000 0.298 138 T C 0.250 175.015 174.700 0.108 0.000 0.942 138 T CA -0.152 62.060 62.100 0.187 0.000 0.997 138 T CB 0.120 69.170 68.868 0.303 0.000 0.917 138 T HN 0.821 nan 8.240 nan 0.000 0.487 139 C N 4.568 123.902 119.300 0.056 0.000 2.557 139 C HA 0.263 4.730 4.460 0.011 0.000 0.281 139 C C 0.639 175.606 174.990 -0.038 0.000 1.490 139 C CA -0.983 58.038 59.018 0.004 0.000 1.771 139 C CB -1.168 26.582 27.740 0.017 0.000 2.887 139 C HN 0.694 nan 8.230 nan 0.000 0.527 140 Q N 1.918 121.689 119.800 -0.048 0.000 2.293 140 Q HA 0.204 4.551 4.340 0.011 0.000 0.263 140 Q C 0.518 176.436 176.000 -0.137 0.000 1.002 140 Q CA 0.516 56.278 55.803 -0.068 0.000 0.910 140 Q CB 0.799 29.508 28.738 -0.047 0.000 1.185 140 Q HN 0.484 nan 8.270 nan 0.000 0.401 141 T N 4.384 118.856 114.554 -0.137 0.000 2.856 141 T HA 0.123 4.479 4.350 0.011 0.000 0.329 141 T C -2.056 172.525 174.700 -0.199 0.000 1.094 141 T CA -0.647 61.330 62.100 -0.205 0.000 1.112 141 T CB -0.218 68.564 68.868 -0.143 0.000 1.009 141 T HN 0.371 nan 8.240 nan 0.000 0.550 142 P HA 0.374 nan 4.420 nan 0.000 0.282 142 P C -0.132 177.130 177.300 -0.064 0.000 1.249 142 P CA -0.566 62.432 63.100 -0.170 0.000 0.806 142 P CB 0.684 32.261 31.700 -0.205 0.000 0.984 143 E N 1.072 121.265 120.200 -0.012 0.000 2.280 143 E HA 0.070 4.426 4.350 0.011 0.000 0.261 143 E C 1.147 177.788 176.600 0.067 0.000 1.088 143 E CA -0.584 55.847 56.400 0.051 0.000 0.915 143 E CB 0.492 30.214 29.700 0.037 0.000 1.141 143 E HN 0.453 nan 8.360 nan 0.000 0.433 144 Q N 0.778 120.644 119.800 0.110 0.000 2.268 144 Q HA -0.317 4.029 4.340 0.011 0.000 0.213 144 Q C 1.433 177.486 176.000 0.089 0.000 0.995 144 Q CA 2.318 58.193 55.803 0.118 0.000 0.901 144 Q CB 0.030 28.849 28.738 0.134 0.000 0.921 144 Q HN 0.572 nan 8.270 nan 0.000 0.421 145 A N 0.236 123.095 122.820 0.064 0.000 1.850 145 A HA -0.165 4.161 4.320 0.011 0.000 0.212 145 A C 1.819 179.436 177.584 0.056 0.000 1.208 145 A CA 1.197 53.266 52.037 0.054 0.000 0.609 145 A CB -0.428 18.594 19.000 0.037 0.000 0.860 145 A HN 0.533 nan 8.150 nan 0.000 0.448 146 Q N -0.485 119.340 119.800 0.042 0.000 2.364 146 Q HA -0.025 4.322 4.340 0.011 0.000 0.207 146 Q C 1.757 177.803 176.000 0.076 0.000 0.970 146 Q CA 0.921 56.750 55.803 0.042 0.000 0.888 146 Q CB -0.334 28.405 28.738 0.001 0.000 0.951 146 Q HN 0.548 nan 8.270 nan 0.000 0.469 147 L N 1.241 122.514 121.223 0.083 0.000 1.973 147 L HA -0.038 4.308 4.340 0.011 0.000 0.208 147 L C -0.907 176.085 176.870 0.204 0.000 1.073 147 L CA 1.710 56.626 54.840 0.127 0.000 0.746 147 L CB -1.003 41.116 42.059 0.101 0.000 0.891 147 L HN 0.000 nan 8.230 nan 0.000 0.433 148 P HA -0.240 nan 4.420 nan 0.000 0.217 148 P C 1.492 178.879 177.300 0.145 0.000 1.151 148 P CA 1.535 64.726 63.100 0.151 0.000 0.849 148 P CB -0.258 31.507 31.700 0.110 0.000 0.787 149 R N -1.248 119.336 120.500 0.139 0.000 2.096 149 R HA -0.198 4.149 4.340 0.011 0.000 0.240 149 R C 2.188 178.577 176.300 0.148 0.000 1.139 149 R CA 2.082 58.255 56.100 0.121 0.000 0.952 149 R CB -1.178 29.190 30.300 0.114 0.000 0.854 149 R HN 0.263 nan 8.270 nan 0.000 0.436 150 W N 0.833 122.141 121.300 0.012 0.000 2.425 150 W HA -0.129 4.537 4.660 0.010 0.000 0.277 150 W C 1.709 178.235 176.519 0.011 0.000 1.231 150 W CA 0.937 58.285 57.345 0.005 0.000 1.248 150 W CB 0.008 29.462 29.460 -0.010 0.000 1.117 150 W HN -0.133 nan 8.180 nan 0.000 0.568 151 V N 1.427 121.467 119.914 0.211 0.000 2.237 151 V HA -0.299 3.827 4.120 0.011 0.000 0.245 151 V C 2.517 178.533 176.094 -0.130 0.000 1.046 151 V CA 2.347 64.656 62.300 0.015 0.000 1.007 151 V CB -1.755 30.167 31.823 0.164 0.000 0.638 151 V HN 0.285 nan 8.190 nan 0.000 0.445 152 A N -0.317 122.476 122.820 -0.046 0.000 2.070 152 A HA -0.027 4.299 4.320 0.011 0.000 0.220 152 A C 2.325 179.846 177.584 -0.106 0.000 1.159 152 A CA 1.913 53.917 52.037 -0.056 0.000 0.656 152 A CB -0.576 18.417 19.000 -0.011 0.000 0.800 152 A HN 0.575 nan 8.150 nan 0.000 0.453 153 A N -0.149 122.576 122.820 -0.159 0.000 1.874 153 A HA -0.064 4.262 4.320 0.011 0.000 0.214 153 A C 2.209 179.631 177.584 -0.271 0.000 1.189 153 A CA 1.443 53.370 52.037 -0.183 0.000 0.615 153 A CB -0.409 18.489 19.000 -0.171 0.000 0.830 153 A HN 0.516 nan 8.150 nan 0.000 0.443 154 R N -0.357 119.858 120.500 -0.476 0.000 2.189 154 R HA 0.044 4.390 4.340 0.011 0.000 0.218 154 R C 2.062 178.194 176.300 -0.281 0.000 1.074 154 R CA 1.143 56.957 56.100 -0.477 0.000 0.991 154 R CB -0.295 29.486 30.300 -0.866 0.000 0.883 154 R HN 0.428 nan 8.270 nan 0.000 0.457 155 A N 1.230 123.916 122.820 -0.222 0.000 1.873 155 A HA -0.123 4.203 4.320 0.011 0.000 0.215 155 A C 1.851 179.380 177.584 -0.092 0.000 1.186 155 A CA 1.361 53.323 52.037 -0.124 0.000 0.616 155 A CB -0.203 18.746 19.000 -0.085 0.000 0.823 155 A HN 0.303 nan 8.150 nan 0.000 0.442 156 K N -0.518 119.827 120.400 -0.093 0.000 2.365 156 K HA -0.040 4.287 4.320 0.011 0.000 0.199 156 K C 2.148 178.707 176.600 -0.068 0.000 1.045 156 K CA 0.892 57.139 56.287 -0.066 0.000 0.962 156 K CB -0.029 32.438 32.500 -0.056 0.000 0.759 156 K HN 0.545 nan 8.250 nan 0.000 0.469 157 Q N 0.264 120.006 119.800 -0.095 0.000 2.187 157 Q HA 0.013 4.359 4.340 0.011 0.000 0.199 157 Q C 1.330 177.290 176.000 -0.066 0.000 0.957 157 Q CA 0.766 56.520 55.803 -0.082 0.000 0.857 157 Q CB 0.269 28.944 28.738 -0.106 0.000 0.929 157 Q HN 0.304 nan 8.270 nan 0.000 0.453 158 L N 1.875 123.054 121.223 -0.072 0.000 2.627 158 L HA -0.027 4.319 4.340 0.011 0.000 0.232 158 L C 0.134 176.984 176.870 -0.033 0.000 1.150 158 L CA 0.139 54.949 54.840 -0.050 0.000 0.917 158 L CB -0.285 41.742 42.059 -0.054 0.000 1.104 158 L HN 0.335 nan 8.230 nan 0.000 0.445 159 N N -1.243 117.435 118.700 -0.036 0.000 2.620 159 N HA -0.298 4.448 4.740 0.011 0.000 0.247 159 N C -0.374 175.125 175.510 -0.017 0.000 1.183 159 N CA 1.232 54.267 53.050 -0.025 0.000 0.768 159 N CB -2.171 36.305 38.487 -0.018 0.000 1.158 159 N HN 0.356 nan 8.380 nan 0.000 0.569 160 L N -0.764 120.449 121.223 -0.017 0.000 2.436 160 L HA 0.313 4.659 4.340 0.011 0.000 0.265 160 L C 0.884 177.744 176.870 -0.016 0.000 1.168 160 L CA -0.206 54.630 54.840 -0.006 0.000 0.815 160 L CB 0.450 42.514 42.059 0.008 0.000 1.109 160 L HN 0.143 nan 8.230 nan 0.000 0.462 161 E N 2.689 122.880 120.200 -0.016 0.000 2.113 161 E HA 0.395 4.751 4.350 0.011 0.000 0.273 161 E C -1.020 175.566 176.600 -0.024 0.000 0.924 161 E CA -0.461 55.926 56.400 -0.022 0.000 0.764 161 E CB 2.116 31.802 29.700 -0.024 0.000 1.104 161 E HN 0.411 nan 8.360 nan 0.000 0.406 162 L N 3.309 124.520 121.223 -0.019 0.000 2.307 162 L HA 0.253 4.599 4.340 0.011 0.000 0.282 162 L C -0.355 176.508 176.870 -0.012 0.000 1.051 162 L CA -0.765 54.068 54.840 -0.012 0.000 0.804 162 L CB 1.198 43.256 42.059 -0.002 0.000 1.197 162 L HN 0.440 nan 8.230 nan 0.000 0.431 163 D N 1.865 122.256 120.400 -0.015 0.000 2.341 163 D HA 0.030 4.677 4.640 0.011 0.000 0.245 163 D C 0.682 176.983 176.300 0.001 0.000 1.106 163 D CA -0.315 53.676 54.000 -0.014 0.000 0.905 163 D CB 0.887 41.672 40.800 -0.024 0.000 1.202 163 D HN 0.388 nan 8.370 nan 0.000 0.426 164 D N 1.015 121.416 120.400 0.002 0.000 2.149 164 D HA -0.220 4.426 4.640 0.011 0.000 0.194 164 D C 1.831 178.140 176.300 0.015 0.000 1.001 164 D CA 1.694 55.701 54.000 0.012 0.000 0.849 164 D CB -0.117 40.688 40.800 0.008 0.000 0.939 164 D HN 0.469 nan 8.370 nan 0.000 0.449 165 A N 0.517 123.340 122.820 0.005 0.000 1.898 165 A HA 0.002 4.328 4.320 0.011 0.000 0.216 165 A C 2.281 179.873 177.584 0.013 0.000 1.181 165 A CA 2.279 54.317 52.037 0.003 0.000 0.620 165 A CB -0.655 18.339 19.000 -0.011 0.000 0.819 165 A HN 0.254 nan 8.150 nan 0.000 0.442 166 A N -0.206 122.622 122.820 0.014 0.000 1.930 166 A HA -0.125 4.201 4.320 0.011 0.000 0.215 166 A C 2.033 179.654 177.584 0.062 0.000 1.176 166 A CA 1.523 53.579 52.037 0.032 0.000 0.632 166 A CB -0.618 18.393 19.000 0.019 0.000 0.819 166 A HN 0.538 nan 8.150 nan 0.000 0.445 167 N N 0.243 118.976 118.700 0.056 0.000 2.061 167 N HA -0.236 4.510 4.740 0.011 0.000 0.193 167 N C 1.844 177.413 175.510 0.098 0.000 1.030 167 N CA 2.117 55.214 53.050 0.078 0.000 0.856 167 N CB -0.383 38.141 38.487 0.062 0.000 1.023 167 N HN 0.663 nan 8.380 nan 0.000 0.424 168 Q N -0.314 119.532 119.800 0.077 0.000 2.112 168 Q HA -0.118 4.228 4.340 0.011 0.000 0.206 168 Q C 2.131 178.196 176.000 0.108 0.000 0.987 168 Q CA 1.585 57.438 55.803 0.083 0.000 0.858 168 Q CB -0.029 28.738 28.738 0.048 0.000 0.905 168 Q HN 0.214 nan 8.270 nan 0.000 0.420 169 V N 0.626 120.595 119.914 0.091 0.000 2.591 169 V HA -0.180 3.946 4.120 0.011 0.000 0.249 169 V C 2.072 178.261 176.094 0.158 0.000 1.053 169 V CA 1.094 63.453 62.300 0.099 0.000 1.068 169 V CB -0.296 31.562 31.823 0.058 0.000 0.689 169 V HN 0.363 nan 8.190 nan 0.000 0.462 170 L N -1.063 120.269 121.223 0.182 0.000 2.056 170 L HA -0.215 4.131 4.340 0.011 0.000 0.207 170 L C 2.594 179.628 176.870 0.273 0.000 1.078 170 L CA 1.603 56.609 54.840 0.276 0.000 0.749 170 L CB -0.672 41.545 42.059 0.264 0.000 0.901 170 L HN 0.399 nan 8.230 nan 0.000 0.433 171 C N -1.177 118.254 119.300 0.218 0.000 2.422 171 C HA -0.215 4.251 4.460 0.011 0.000 0.279 171 C C 2.742 177.836 174.990 0.173 0.000 1.305 171 C CA 0.427 59.563 59.018 0.197 0.000 1.757 171 C CB -0.755 27.089 27.740 0.174 0.000 1.962 171 C HN 0.530 nan 8.230 nan 0.000 0.499 172 Y N -0.082 120.256 120.300 0.062 0.000 2.163 172 Y HA -0.199 4.357 4.550 0.011 0.000 0.288 172 Y C 2.513 178.414 175.900 0.001 0.000 1.136 172 Y CA 1.909 60.028 58.100 0.032 0.000 1.147 172 Y CB -0.605 37.833 38.460 -0.036 0.000 0.987 172 Y HN 0.313 nan 8.280 nan 0.000 0.509 173 C N -0.713 118.566 119.300 -0.036 0.000 2.468 173 C HA -0.026 4.441 4.460 0.011 0.000 0.277 173 C C 1.568 176.173 174.990 -0.642 0.000 1.400 173 C CA 0.857 59.647 59.018 -0.379 0.000 1.770 173 C CB -1.321 26.093 27.740 -0.543 0.000 1.905 173 C HN 0.691 nan 8.230 nan 0.000 0.519 174 Y N -0.638 119.655 120.300 -0.012 0.000 2.563 174 Y HA 0.221 4.778 4.550 0.012 0.000 0.250 174 Y C 0.760 176.602 175.900 -0.096 0.000 1.126 174 Y CA -0.387 57.687 58.100 -0.044 0.000 1.231 174 Y CB -0.108 38.361 38.460 0.013 0.000 1.288 174 Y HN 0.205 nan 8.280 nan 0.000 0.537 175 E N 1.229 121.421 120.200 -0.013 0.000 2.829 175 E HA 0.020 4.376 4.350 0.011 0.000 0.264 175 E C 1.332 177.812 176.600 -0.201 0.000 0.922 175 E CA 1.457 57.821 56.400 -0.060 0.000 0.960 175 E CB 0.108 29.797 29.700 -0.018 0.000 0.918 175 E HN 0.658 nan 8.360 nan 0.000 0.497 176 G N 4.016 112.731 108.800 -0.141 0.000 2.179 176 G HA2 -0.330 3.636 3.960 0.011 0.000 0.260 176 G HA3 -0.330 3.636 3.960 0.011 0.000 0.260 176 G C 0.194 175.013 174.900 -0.136 0.000 0.977 176 G CA 0.482 45.483 45.100 -0.165 0.000 0.641 176 G HN 0.698 nan 8.290 nan 0.000 0.533 177 N N -0.022 118.613 118.700 -0.108 0.000 2.725 177 N HA 0.424 5.170 4.740 0.011 0.000 0.248 177 N C 1.330 176.807 175.510 -0.055 0.000 1.402 177 N CA -0.452 52.545 53.050 -0.087 0.000 0.766 177 N CB 0.177 38.641 38.487 -0.039 0.000 1.223 177 N HN 0.097 nan 8.380 nan 0.000 0.515 178 L N 0.615 121.769 121.223 -0.115 0.000 2.079 178 L HA -0.153 4.193 4.340 0.011 0.000 0.210 178 L C 1.962 178.819 176.870 -0.022 0.000 1.081 178 L CA 0.903 55.674 54.840 -0.116 0.000 0.752 178 L CB -0.249 41.637 42.059 -0.288 0.000 0.896 178 L HN 0.448 nan 8.230 nan 0.000 0.433 179 L N 0.237 121.431 121.223 -0.048 0.000 2.042 179 L HA -0.160 4.186 4.340 0.011 0.000 0.210 179 L C 2.564 179.391 176.870 -0.072 0.000 1.076 179 L CA 2.093 56.910 54.840 -0.038 0.000 0.749 179 L CB -0.716 41.312 42.059 -0.050 0.000 0.893 179 L HN 0.120 nan 8.230 nan 0.000 0.432 180 A N -0.730 122.032 122.820 -0.096 0.000 1.930 180 A HA -0.131 4.195 4.320 0.011 0.000 0.217 180 A C 2.200 179.471 177.584 -0.522 0.000 1.175 180 A CA 1.624 53.540 52.037 -0.201 0.000 0.627 180 A CB -0.927 18.061 19.000 -0.020 0.000 0.815 180 A HN 0.462 nan 8.150 nan 0.000 0.443 181 L N -0.045 120.949 121.223 -0.382 0.000 1.989 181 L HA -0.130 4.216 4.340 0.011 0.000 0.211 181 L C 2.776 179.550 176.870 -0.160 0.000 1.071 181 L CA 2.201 56.850 54.840 -0.318 0.000 0.749 181 L CB -1.122 40.984 42.059 0.079 0.000 0.890 181 L HN 0.380 nan 8.230 nan 0.000 0.431 182 A N -1.290 121.517 122.820 -0.022 0.000 1.865 182 A HA -0.280 4.046 4.320 0.011 0.000 0.217 182 A C 2.152 179.697 177.584 -0.065 0.000 1.191 182 A CA 1.903 53.943 52.037 0.004 0.000 0.623 182 A CB -0.697 18.341 19.000 0.063 0.000 0.826 182 A HN 0.641 nan 8.150 nan 0.000 0.444 183 Q N -0.777 118.967 119.800 -0.095 0.000 2.291 183 Q HA -0.114 4.233 4.340 0.011 0.000 0.206 183 Q C 2.355 178.285 176.000 -0.117 0.000 0.976 183 Q CA 1.012 56.759 55.803 -0.094 0.000 0.875 183 Q CB -0.376 28.308 28.738 -0.090 0.000 0.927 183 Q HN 0.716 nan 8.270 nan 0.000 0.450 184 A N 1.144 123.839 122.820 -0.207 0.000 1.858 184 A HA -0.174 4.152 4.320 0.011 0.000 0.216 184 A C 2.064 179.614 177.584 -0.057 0.000 1.190 184 A CA 1.017 52.948 52.037 -0.176 0.000 0.617 184 A CB -0.732 18.047 19.000 -0.368 0.000 0.827 184 A HN 0.273 nan 8.150 nan 0.000 0.443 185 L N -0.668 120.522 121.223 -0.054 0.000 1.971 185 L HA -0.280 4.066 4.340 0.011 0.000 0.215 185 L C 2.694 179.559 176.870 -0.008 0.000 1.072 185 L CA 2.137 56.968 54.840 -0.015 0.000 0.758 185 L CB -0.935 41.102 42.059 -0.037 0.000 0.889 185 L HN 0.513 nan 8.230 nan 0.000 0.433 186 E N -0.355 119.829 120.200 -0.028 0.000 2.086 186 E HA -0.313 4.043 4.350 0.011 0.000 0.200 186 E C 2.316 178.904 176.600 -0.020 0.000 1.012 186 E CA 1.457 57.842 56.400 -0.024 0.000 0.812 186 E CB -0.231 29.450 29.700 -0.032 0.000 0.743 186 E HN 0.308 nan 8.360 nan 0.000 0.453 187 R N 0.598 121.083 120.500 -0.026 0.000 2.105 187 R HA -0.143 4.203 4.340 0.011 0.000 0.239 187 R C 2.321 178.608 176.300 -0.021 0.000 1.135 187 R CA 1.045 57.127 56.100 -0.030 0.000 0.967 187 R CB -0.145 30.139 30.300 -0.027 0.000 0.861 187 R HN 0.203 nan 8.270 nan 0.000 0.442 188 L N 0.127 121.371 121.223 0.036 0.000 2.179 188 L HA -0.092 4.254 4.340 0.011 0.000 0.208 188 L C 2.486 179.441 176.870 0.142 0.000 1.096 188 L CA 1.230 56.147 54.840 0.128 0.000 0.779 188 L CB -0.241 41.945 42.059 0.212 0.000 0.922 188 L HN 0.267 nan 8.230 nan 0.000 0.443 189 S N -0.521 115.226 115.700 0.078 0.000 2.453 189 S HA -0.060 4.416 4.470 0.011 0.000 0.231 189 S C 1.851 176.469 174.600 0.031 0.000 1.005 189 S CA 0.554 58.797 58.200 0.071 0.000 0.949 189 S CB -0.295 62.926 63.200 0.035 0.000 0.774 189 S HN 0.358 nan 8.310 nan 0.000 0.510 190 L N 0.229 121.442 121.223 -0.018 0.000 2.270 190 L HA 0.207 4.553 4.340 0.011 0.000 0.210 190 L C 2.450 179.236 176.870 -0.141 0.000 1.104 190 L CA 0.602 55.405 54.840 -0.062 0.000 0.804 190 L CB -0.388 41.631 42.059 -0.067 0.000 0.937 190 L HN 0.355 nan 8.230 nan 0.000 0.450 191 L N -1.384 119.706 121.223 -0.222 0.000 2.109 191 L HA -0.101 4.246 4.340 0.011 0.000 0.207 191 L C 0.217 176.695 176.870 -0.654 0.000 1.086 191 L CA 0.983 55.474 54.840 -0.582 0.000 0.760 191 L CB 0.068 41.551 42.059 -0.960 0.000 0.910 191 L HN 0.294 nan 8.230 nan 0.000 0.437 192 W N -0.814 120.485 121.300 -0.003 0.000 2.687 192 W HA 0.291 4.957 4.660 0.010 0.000 0.328 192 W C -2.083 174.432 176.519 -0.006 0.000 1.012 192 W CA -1.609 55.733 57.345 -0.003 0.000 1.262 192 W CB 0.567 30.026 29.460 -0.002 0.000 1.331 192 W HN -0.156 nan 8.180 nan 0.000 0.433 193 P HA -0.169 nan 4.420 nan 0.000 0.220 193 P C 1.044 178.407 177.300 0.106 0.000 1.148 193 P CA 1.630 64.792 63.100 0.103 0.000 0.803 193 P CB 0.511 32.252 31.700 0.068 0.000 0.782 194 D N -0.792 119.692 120.400 0.139 0.000 2.200 194 D HA -0.202 4.444 4.640 0.011 0.000 0.192 194 D C 1.925 178.255 176.300 0.050 0.000 1.008 194 D CA 2.294 56.342 54.000 0.080 0.000 0.872 194 D CB -0.944 39.889 40.800 0.054 0.000 0.923 194 D HN 0.245 nan 8.370 nan 0.000 0.447 195 G N 0.128 108.973 108.800 0.076 0.000 2.347 195 G HA2 -0.384 3.582 3.960 0.011 0.000 0.247 195 G HA3 -0.384 3.582 3.960 0.011 0.000 0.247 195 G C 0.308 175.215 174.900 0.011 0.000 1.037 195 G CA 0.615 45.741 45.100 0.044 0.000 0.622 195 G HN 0.603 nan 8.290 nan 0.000 0.521 196 K N 1.239 121.624 120.400 -0.025 0.000 2.349 196 K HA 0.573 4.899 4.320 0.011 0.000 0.289 196 K C -0.181 176.330 176.600 -0.149 0.000 1.064 196 K CA -0.515 55.725 56.287 -0.078 0.000 0.947 196 K CB 0.675 33.121 32.500 -0.091 0.000 1.007 196 K HN 0.279 nan 8.250 nan 0.000 0.478 197 L N 4.794 125.949 121.223 -0.114 0.000 2.313 197 L HA 0.154 4.500 4.340 0.011 0.000 0.273 197 L C 0.521 177.301 176.870 -0.151 0.000 1.028 197 L CA -0.846 53.907 54.840 -0.145 0.000 0.871 197 L CB 1.158 43.202 42.059 -0.026 0.000 1.242 197 L HN 0.852 nan 8.230 nan 0.000 0.434 198 T N -1.277 113.132 114.554 -0.243 0.000 2.856 198 T HA 0.060 4.416 4.350 0.011 0.000 0.306 198 T C 1.145 175.774 174.700 -0.119 0.000 1.062 198 T CA -0.581 61.413 62.100 -0.177 0.000 1.083 198 T CB 1.389 70.129 68.868 -0.213 0.000 0.984 198 T HN 0.368 nan 8.240 nan 0.000 0.542 199 L N 2.928 124.108 121.223 -0.072 0.000 2.042 199 L HA 0.084 4.430 4.340 0.011 0.000 0.210 199 L C -0.541 176.307 176.870 -0.036 0.000 1.076 199 L CA 1.782 56.599 54.840 -0.039 0.000 0.749 199 L CB -1.440 40.602 42.059 -0.028 0.000 0.893 199 L HN 0.658 nan 8.230 nan 0.000 0.432 200 P HA -0.148 nan 4.420 nan 0.000 0.219 200 P C 1.525 178.809 177.300 -0.027 0.000 1.150 200 P CA 1.373 64.452 63.100 -0.035 0.000 0.814 200 P CB -0.029 31.644 31.700 -0.045 0.000 0.787 201 R N -0.181 120.243 120.500 -0.127 0.000 2.061 201 R HA -0.045 4.301 4.340 0.011 0.000 0.230 201 R C 2.463 178.832 176.300 0.115 0.000 1.140 201 R CA 1.142 57.134 56.100 -0.179 0.000 0.940 201 R CB -1.236 28.513 30.300 -0.918 0.000 0.839 201 R HN -0.018 nan 8.270 nan 0.000 0.429 202 V N 1.257 121.196 119.914 0.042 0.000 2.392 202 V HA -0.272 3.854 4.120 0.011 0.000 0.249 202 V C 2.120 178.302 176.094 0.147 0.000 1.059 202 V CA 1.910 64.299 62.300 0.148 0.000 1.051 202 V CB -0.398 31.480 31.823 0.091 0.000 0.658 202 V HN 0.386 nan 8.190 nan 0.000 0.455 203 E N -0.683 119.573 120.200 0.093 0.000 2.160 203 E HA -0.283 4.073 4.350 0.011 0.000 0.195 203 E C 2.252 178.910 176.600 0.097 0.000 0.991 203 E CA 1.427 57.873 56.400 0.077 0.000 0.810 203 E CB -0.024 29.700 29.700 0.040 0.000 0.742 203 E HN 0.678 nan 8.360 nan 0.000 0.466 204 Q N -1.239 118.641 119.800 0.133 0.000 2.331 204 Q HA 0.069 4.415 4.340 0.011 0.000 0.203 204 Q C 1.146 177.220 176.000 0.124 0.000 0.944 204 Q CA 0.889 56.769 55.803 0.127 0.000 0.892 204 Q CB 0.486 29.316 28.738 0.154 0.000 0.983 204 Q HN 0.186 nan 8.270 nan 0.000 0.482 205 A N 0.125 123.039 122.820 0.158 0.000 2.500 205 A HA 0.299 4.626 4.320 0.011 0.000 0.267 205 A C 0.052 177.722 177.584 0.143 0.000 1.290 205 A CA -0.224 51.887 52.037 0.123 0.000 0.928 205 A CB 0.608 19.670 19.000 0.104 0.000 1.066 205 A HN 0.040 nan 8.150 nan 0.000 0.516 206 V N 1.634 121.639 119.914 0.151 0.000 2.617 206 V HA 0.332 4.458 4.120 0.011 0.000 0.298 206 V C -0.154 176.010 176.094 0.116 0.000 1.048 206 V CA -0.527 61.882 62.300 0.181 0.000 0.964 206 V CB 1.581 33.499 31.823 0.158 0.000 1.004 206 V HN 0.835 nan 8.190 nan 0.000 0.466 207 N N 0.852 119.626 118.700 0.123 0.000 2.265 207 N HA 0.481 5.227 4.740 0.011 0.000 0.300 207 N C -1.467 173.998 175.510 -0.075 0.000 1.148 207 N CA -0.949 52.131 53.050 0.049 0.000 0.772 207 N CB 1.899 40.434 38.487 0.081 0.000 1.434 207 N HN 0.486 nan 8.380 nan 0.000 0.481 208 D N 0.529 120.898 120.400 -0.052 0.000 2.380 208 D HA 0.432 5.079 4.640 0.011 0.000 0.230 208 D C -1.109 175.136 176.300 -0.092 0.000 1.154 208 D CA -0.434 53.515 54.000 -0.085 0.000 0.859 208 D CB 0.574 41.404 40.800 0.051 0.000 1.045 208 D HN 0.707 nan 8.370 nan 0.000 0.495 209 A N 3.347 126.061 122.820 -0.178 0.000 3.370 209 A HA 0.633 4.960 4.320 0.011 0.000 0.295 209 A C -0.236 177.267 177.584 -0.135 0.000 1.030 209 A CA -0.447 51.535 52.037 -0.092 0.000 0.883 209 A CB 0.243 19.262 19.000 0.032 0.000 1.191 209 A HN 0.569 nan 8.150 nan 0.000 0.507 210 A N 0.573 123.236 122.820 -0.262 0.000 2.310 210 A HA 0.654 4.980 4.320 0.011 0.000 0.299 210 A C -0.411 176.810 177.584 -0.605 0.000 1.147 210 A CA -0.348 51.410 52.037 -0.466 0.000 0.818 210 A CB 0.217 18.827 19.000 -0.650 0.000 1.096 210 A HN 0.930 nan 8.150 nan 0.000 0.495 211 H N 1.303 119.946 119.070 -0.711 0.000 2.581 211 H HA 0.627 5.189 4.556 0.011 0.000 0.308 211 H C -1.356 173.498 175.328 -0.790 0.000 1.040 211 H CA -0.340 55.359 56.048 -0.581 0.000 1.231 211 H CB 0.274 29.847 29.762 -0.314 0.000 1.396 211 H HN 0.483 nan 8.280 nan 0.000 0.467 212 F N 1.894 121.459 119.950 -0.643 0.000 2.541 212 F HA 0.371 4.906 4.527 0.012 0.000 0.331 212 F C 0.905 176.366 175.800 -0.565 0.000 1.057 212 F CA -0.856 56.729 58.000 -0.691 0.000 0.975 212 F CB 1.919 40.650 39.000 -0.448 0.000 1.246 212 F HN 0.511 nan 8.300 nan 0.000 0.484 213 T N -1.929 112.617 114.554 -0.014 0.000 2.912 213 T HA 0.374 4.731 4.350 0.011 0.000 0.280 213 T C -2.237 172.522 174.700 0.098 0.000 0.989 213 T CA -2.117 60.046 62.100 0.106 0.000 0.995 213 T CB 1.794 70.859 68.868 0.328 0.000 1.077 213 T HN 0.234 nan 8.240 nan 0.000 0.531 214 P HA 0.072 nan 4.420 nan 0.000 0.218 214 P C 1.148 178.457 177.300 0.014 0.000 1.149 214 P CA 0.969 64.010 63.100 -0.097 0.000 0.817 214 P CB -0.215 31.315 31.700 -0.284 0.000 0.785 215 F N -1.386 118.664 119.950 0.166 0.000 2.250 215 F HA -0.202 4.331 4.527 0.010 0.000 0.301 215 F C 2.457 178.279 175.800 0.037 0.000 1.077 215 F CA 1.028 59.066 58.000 0.063 0.000 1.348 215 F CB -1.110 37.866 39.000 -0.040 0.000 1.040 215 F HN 0.162 nan 8.300 nan 0.000 0.509 216 H N -2.327 116.865 119.070 0.204 0.000 2.489 216 H HA -0.198 4.364 4.556 0.010 0.000 0.293 216 H C 1.752 177.115 175.328 0.059 0.000 1.066 216 H CA 1.490 57.601 56.048 0.105 0.000 1.305 216 H CB -0.200 29.622 29.762 0.100 0.000 1.386 216 H HN 0.499 nan 8.280 nan 0.000 0.551 217 W N 1.672 122.972 121.300 0.001 0.000 2.580 217 W HA -0.069 4.596 4.660 0.009 0.000 0.287 217 W C 2.425 178.926 176.519 -0.029 0.000 1.175 217 W CA 1.224 58.535 57.345 -0.057 0.000 1.409 217 W CB -0.506 28.922 29.460 -0.053 0.000 1.101 217 W HN -0.051 nan 8.180 nan 0.000 0.558 218 V N -0.355 119.538 119.914 -0.036 0.000 2.407 218 V HA -0.235 3.891 4.120 0.011 0.000 0.248 218 V C 1.863 177.863 176.094 -0.157 0.000 1.055 218 V CA 2.571 64.731 62.300 -0.233 0.000 1.049 218 V CB -1.099 30.684 31.823 -0.067 0.000 0.662 218 V HN -0.001 nan 8.190 nan 0.000 0.455 219 D N 1.477 121.840 120.400 -0.061 0.000 2.104 219 D HA -0.114 4.532 4.640 0.011 0.000 0.194 219 D C 2.389 178.636 176.300 -0.089 0.000 0.994 219 D CA 2.177 56.133 54.000 -0.073 0.000 0.830 219 D CB -0.618 40.138 40.800 -0.072 0.000 0.959 219 D HN 0.597 nan 8.370 nan 0.000 0.452 220 A N 0.927 123.697 122.820 -0.083 0.000 1.873 220 A HA -0.198 4.128 4.320 0.011 0.000 0.218 220 A C 2.450 179.957 177.584 -0.127 0.000 1.193 220 A CA 1.355 53.343 52.037 -0.082 0.000 0.629 220 A CB -0.961 18.009 19.000 -0.050 0.000 0.826 220 A HN 0.231 nan 8.150 nan 0.000 0.447 221 L N -0.724 120.355 121.223 -0.241 0.000 1.970 221 L HA -0.223 4.123 4.340 0.011 0.000 0.212 221 L C 2.600 179.377 176.870 -0.155 0.000 1.071 221 L CA 1.448 56.140 54.840 -0.248 0.000 0.751 221 L CB -0.806 40.994 42.059 -0.432 0.000 0.889 221 L HN 0.379 nan 8.230 nan 0.000 0.432 222 L N -0.862 120.273 121.223 -0.146 0.000 2.151 222 L HA -0.302 4.044 4.340 0.011 0.000 0.215 222 L C 2.451 179.285 176.870 -0.060 0.000 1.084 222 L CA 1.613 56.399 54.840 -0.089 0.000 0.764 222 L CB -0.338 41.677 42.059 -0.074 0.000 0.891 222 L HN 0.438 nan 8.230 nan 0.000 0.435 223 M N -1.890 117.674 119.600 -0.061 0.000 2.441 223 M HA 0.120 4.606 4.480 0.011 0.000 0.244 223 M C 1.423 177.700 176.300 -0.038 0.000 1.122 223 M CA 0.761 56.037 55.300 -0.039 0.000 1.041 223 M CB 0.608 33.189 32.600 -0.032 0.000 1.438 223 M HN 0.397 nan 8.290 nan 0.000 0.484 224 G N 1.393 110.162 108.800 -0.052 0.000 2.176 224 G HA2 -0.257 3.710 3.960 0.011 0.000 0.253 224 G HA3 -0.257 3.710 3.960 0.011 0.000 0.253 224 G C -0.050 174.822 174.900 -0.047 0.000 0.979 224 G CA -0.106 44.964 45.100 -0.050 0.000 0.641 224 G HN 0.457 nan 8.290 nan 0.000 0.530 225 K N 1.466 121.845 120.400 -0.035 0.000 2.336 225 K HA 0.394 4.720 4.320 0.011 0.000 0.290 225 K C 1.483 178.078 176.600 -0.009 0.000 1.067 225 K CA 0.447 56.724 56.287 -0.017 0.000 0.962 225 K CB 0.833 33.333 32.500 -0.000 0.000 1.008 225 K HN 0.404 nan 8.250 nan 0.000 0.467 226 S N 2.754 118.451 115.700 -0.006 0.000 2.427 226 S HA -0.091 4.385 4.470 0.011 0.000 0.224 226 S C 1.856 176.488 174.600 0.053 0.000 1.047 226 S CA -0.030 58.179 58.200 0.016 0.000 0.953 226 S CB -0.021 63.177 63.200 -0.004 0.000 0.824 226 S HN 0.599 nan 8.310 nan 0.000 0.502 227 K N 1.502 121.928 120.400 0.043 0.000 2.211 227 K HA -0.100 4.227 4.320 0.011 0.000 0.204 227 K C 2.412 179.083 176.600 0.119 0.000 1.047 227 K CA 1.112 57.439 56.287 0.066 0.000 0.935 227 K CB -0.110 32.410 32.500 0.032 0.000 0.728 227 K HN 0.378 nan 8.250 nan 0.000 0.452 228 R N 0.127 120.691 120.500 0.106 0.000 2.061 228 R HA -0.083 4.263 4.340 0.011 0.000 0.230 228 R C 2.182 178.550 176.300 0.114 0.000 1.140 228 R CA 1.523 57.699 56.100 0.127 0.000 0.940 228 R CB -0.470 29.872 30.300 0.070 0.000 0.839 228 R HN 0.228 nan 8.270 nan 0.000 0.429 229 A N 1.315 124.196 122.820 0.101 0.000 1.884 229 A HA -0.236 4.090 4.320 0.011 0.000 0.219 229 A C 2.253 179.975 177.584 0.231 0.000 1.197 229 A CA 1.908 54.059 52.037 0.191 0.000 0.637 229 A CB -1.045 18.039 19.000 0.140 0.000 0.827 229 A HN 0.407 nan 8.150 nan 0.000 0.450 230 L N -1.674 119.659 121.223 0.184 0.000 2.043 230 L HA -0.273 4.073 4.340 0.011 0.000 0.212 230 L C 2.692 179.654 176.870 0.154 0.000 1.075 230 L CA 2.156 57.094 54.840 0.164 0.000 0.752 230 L CB -0.833 41.308 42.059 0.137 0.000 0.891 230 L HN 0.715 nan 8.230 nan 0.000 0.432 231 H N 0.512 119.624 119.070 0.070 0.000 2.270 231 H HA -0.161 4.401 4.556 0.010 0.000 0.299 231 H C 2.202 177.541 175.328 0.019 0.000 1.077 231 H CA 1.908 58.000 56.048 0.073 0.000 1.294 231 H CB -0.208 29.636 29.762 0.137 0.000 1.371 231 H HN 0.122 nan 8.280 nan 0.000 0.491 232 I N 0.182 120.613 120.570 -0.231 0.000 2.113 232 I HA -0.367 3.809 4.170 0.011 0.000 0.242 232 I C 2.497 178.490 176.117 -0.207 0.000 1.057 232 I CA 1.544 62.587 61.300 -0.430 0.000 1.314 232 I CB -0.616 37.088 38.000 -0.492 0.000 1.022 232 I HN 0.306 nan 8.210 nan 0.000 0.408 233 L N 0.162 121.300 121.223 -0.142 0.000 1.933 233 L HA -0.337 4.009 4.340 0.011 0.000 0.220 233 L C 2.773 179.513 176.870 -0.217 0.000 1.078 233 L CA 2.221 56.963 54.840 -0.163 0.000 0.773 233 L CB -1.049 41.000 42.059 -0.016 0.000 0.890 233 L HN 0.431 nan 8.230 nan 0.000 0.434 234 Q N -0.599 119.110 119.800 -0.152 0.000 2.182 234 Q HA -0.322 4.025 4.340 0.011 0.000 0.213 234 Q C 2.153 178.008 176.000 -0.242 0.000 1.000 234 Q CA 2.174 57.863 55.803 -0.189 0.000 0.889 234 Q CB -0.063 28.635 28.738 -0.066 0.000 0.932 234 Q HN 0.489 nan 8.270 nan 0.000 0.415 235 Q N 0.218 119.887 119.800 -0.220 0.000 2.046 235 Q HA -0.050 4.296 4.340 0.011 0.000 0.200 235 Q C 2.293 178.162 176.000 -0.218 0.000 0.975 235 Q CA 1.022 56.702 55.803 -0.205 0.000 0.836 235 Q CB -0.305 28.329 28.738 -0.174 0.000 0.896 235 Q HN 0.494 nan 8.270 nan 0.000 0.428 236 L N 0.298 121.394 121.223 -0.212 0.000 2.191 236 L HA -0.187 4.159 4.340 0.011 0.000 0.212 236 L C 2.689 179.373 176.870 -0.311 0.000 1.103 236 L CA 0.952 55.675 54.840 -0.197 0.000 0.769 236 L CB -0.187 41.804 42.059 -0.113 0.000 0.908 236 L HN 0.196 nan 8.230 nan 0.000 0.438 237 R N -0.023 120.087 120.500 -0.649 0.000 2.057 237 R HA -0.114 4.233 4.340 0.011 0.000 0.229 237 R C 2.274 178.300 176.300 -0.457 0.000 1.136 237 R CA 1.128 56.659 56.100 -0.949 0.000 0.952 237 R CB -0.151 29.355 30.300 -1.324 0.000 0.848 237 R HN 0.289 nan 8.270 nan 0.000 0.430 238 L N 0.719 121.733 121.223 -0.348 0.000 2.187 238 L HA -0.175 4.172 4.340 0.011 0.000 0.213 238 L C 1.611 178.392 176.870 -0.149 0.000 1.100 238 L CA 1.496 56.206 54.840 -0.216 0.000 0.765 238 L CB -0.500 41.456 42.059 -0.172 0.000 0.904 238 L HN 0.330 nan 8.230 nan 0.000 0.437 239 E N 0.045 120.158 120.200 -0.144 0.000 2.511 239 E HA 0.040 4.397 4.350 0.011 0.000 0.196 239 E C 1.118 177.681 176.600 -0.062 0.000 1.066 239 E CA 0.421 56.772 56.400 -0.083 0.000 0.871 239 E CB 0.033 29.687 29.700 -0.077 0.000 0.863 239 E HN 0.538 nan 8.360 nan 0.000 0.520 240 G N 1.867 110.615 108.800 -0.088 0.000 2.256 240 G HA2 -0.275 3.692 3.960 0.011 0.000 0.272 240 G HA3 -0.275 3.692 3.960 0.011 0.000 0.272 240 G C 0.034 174.958 174.900 0.040 0.000 1.076 240 G CA 0.253 45.335 45.100 -0.031 0.000 0.882 240 G HN 0.204 nan 8.290 nan 0.000 0.497 241 S N 0.159 115.904 115.700 0.075 0.000 2.585 241 S HA 0.352 4.829 4.470 0.011 0.000 0.273 241 S C 0.586 175.276 174.600 0.149 0.000 1.339 241 S CA -0.528 57.727 58.200 0.091 0.000 1.028 241 S CB 0.996 64.232 63.200 0.061 0.000 0.906 241 S HN 0.414 nan 8.310 nan 0.000 0.528 242 E N 2.340 122.570 120.200 0.051 0.000 2.257 242 E HA 0.090 4.446 4.350 0.011 0.000 0.278 242 E C -1.689 174.861 176.600 -0.084 0.000 1.049 242 E CA -1.754 54.652 56.400 0.010 0.000 0.876 242 E CB 0.605 30.298 29.700 -0.012 0.000 1.035 242 E HN 0.305 nan 8.360 nan 0.000 0.419 243 P HA -0.144 nan 4.420 nan 0.000 0.217 243 P C 1.458 178.571 177.300 -0.312 0.000 1.150 243 P CA 0.584 63.385 63.100 -0.500 0.000 0.832 243 P CB 0.232 31.506 31.700 -0.711 0.000 0.787 244 V N 0.067 119.868 119.914 -0.190 0.000 2.313 244 V HA -0.284 3.842 4.120 0.011 0.000 0.253 244 V C 2.310 178.341 176.094 -0.105 0.000 1.070 244 V CA 1.859 64.085 62.300 -0.123 0.000 1.057 244 V CB -1.278 30.501 31.823 -0.072 0.000 0.653 244 V HN 0.101 nan 8.190 nan 0.000 0.450 245 I N -0.825 119.682 120.570 -0.106 0.000 2.315 245 I HA -0.220 3.957 4.170 0.011 0.000 0.248 245 I C 2.317 178.370 176.117 -0.106 0.000 1.117 245 I CA 1.290 62.535 61.300 -0.092 0.000 1.404 245 I CB -0.410 37.536 38.000 -0.090 0.000 1.071 245 I HN 0.265 nan 8.210 nan 0.000 0.419 246 L N 0.378 121.503 121.223 -0.163 0.000 1.976 246 L HA -0.225 4.121 4.340 0.011 0.000 0.209 246 L C 2.672 179.559 176.870 0.028 0.000 1.071 246 L CA 1.551 56.308 54.840 -0.139 0.000 0.746 246 L CB -0.861 40.923 42.059 -0.458 0.000 0.890 246 L HN 0.267 nan 8.230 nan 0.000 0.432 247 L N -0.398 120.795 121.223 -0.049 0.000 1.991 247 L HA -0.294 4.052 4.340 0.011 0.000 0.221 247 L C 2.999 179.888 176.870 0.032 0.000 1.079 247 L CA 1.582 56.425 54.840 0.006 0.000 0.778 247 L CB -0.798 41.228 42.059 -0.054 0.000 0.893 247 L HN 0.363 nan 8.230 nan 0.000 0.437 248 R N -0.239 120.264 120.500 0.005 0.000 2.115 248 R HA -0.098 4.248 4.340 0.011 0.000 0.230 248 R C 2.249 178.576 176.300 0.045 0.000 1.111 248 R CA 1.833 57.944 56.100 0.019 0.000 0.976 248 R CB -0.998 29.307 30.300 0.008 0.000 0.870 248 R HN 0.604 nan 8.270 nan 0.000 0.445 249 T N -0.603 113.981 114.554 0.049 0.000 2.937 249 T HA -0.050 4.306 4.350 0.011 0.000 0.260 249 T C 1.941 176.701 174.700 0.100 0.000 1.051 249 T CA 0.511 62.657 62.100 0.076 0.000 1.141 249 T CB -0.293 68.563 68.868 -0.021 0.000 0.879 249 T HN 0.096 nan 8.240 nan 0.000 0.459 250 L N 1.727 123.022 121.223 0.119 0.000 2.017 250 L HA -0.038 4.308 4.340 0.011 0.000 0.208 250 L C 2.728 179.607 176.870 0.014 0.000 1.073 250 L CA 2.216 57.078 54.840 0.038 0.000 0.745 250 L CB -1.221 40.867 42.059 0.048 0.000 0.894 250 L HN 0.413 nan 8.230 nan 0.000 0.432 251 Q N -0.318 119.502 119.800 0.033 0.000 2.062 251 Q HA -0.301 4.045 4.340 0.011 0.000 0.209 251 Q C 2.356 178.373 176.000 0.028 0.000 0.996 251 Q CA 2.443 58.259 55.803 0.021 0.000 0.859 251 Q CB -0.296 28.456 28.738 0.023 0.000 0.920 251 Q HN 0.528 nan 8.270 nan 0.000 0.415 252 R N -0.335 120.195 120.500 0.050 0.000 2.170 252 R HA -0.160 4.186 4.340 0.011 0.000 0.242 252 R C 2.119 178.447 176.300 0.046 0.000 1.145 252 R CA 1.487 57.624 56.100 0.061 0.000 0.984 252 R CB -0.008 30.348 30.300 0.094 0.000 0.869 252 R HN 0.427 nan 8.270 nan 0.000 0.455 253 E N 0.320 120.539 120.200 0.032 0.000 2.038 253 E HA -0.089 4.267 4.350 0.011 0.000 0.190 253 E C 1.976 178.569 176.600 -0.011 0.000 0.967 253 E CA 0.289 56.695 56.400 0.010 0.000 0.816 253 E CB -0.585 29.110 29.700 -0.008 0.000 0.784 253 E HN 0.076 nan 8.360 nan 0.000 0.456 254 L N 1.631 122.839 121.223 -0.026 0.000 2.030 254 L HA -0.235 4.111 4.340 0.011 0.000 0.222 254 L C 2.337 179.193 176.870 -0.022 0.000 1.082 254 L CA 1.672 56.492 54.840 -0.033 0.000 0.785 254 L CB -0.661 41.377 42.059 -0.035 0.000 0.895 254 L HN 0.106 nan 8.230 nan 0.000 0.439 255 L N -1.716 119.500 121.223 -0.011 0.000 2.141 255 L HA -0.201 4.145 4.340 0.011 0.000 0.209 255 L C 2.482 179.340 176.870 -0.019 0.000 1.094 255 L CA 1.052 55.887 54.840 -0.008 0.000 0.763 255 L CB -0.548 41.514 42.059 0.005 0.000 0.908 255 L HN 0.382 nan 8.230 nan 0.000 0.437 256 L N -0.149 121.062 121.223 -0.021 0.000 2.017 256 L HA -0.209 4.137 4.340 0.011 0.000 0.208 256 L C 2.437 179.259 176.870 -0.080 0.000 1.073 256 L CA 1.526 56.329 54.840 -0.062 0.000 0.745 256 L CB -0.283 41.752 42.059 -0.039 0.000 0.894 256 L HN 0.080 nan 8.230 nan 0.000 0.432 257 L N -1.415 119.782 121.223 -0.043 0.000 1.997 257 L HA -0.310 4.036 4.340 0.011 0.000 0.216 257 L C 2.531 179.373 176.870 -0.047 0.000 1.074 257 L CA 1.816 56.633 54.840 -0.039 0.000 0.763 257 L CB -0.930 41.113 42.059 -0.027 0.000 0.890 257 L HN 0.169 nan 8.230 nan 0.000 0.434 258 V N 0.331 120.222 119.914 -0.037 0.000 2.252 258 V HA -0.357 3.770 4.120 0.011 0.000 0.249 258 V C 2.320 178.392 176.094 -0.037 0.000 1.056 258 V CA 2.431 64.713 62.300 -0.030 0.000 1.022 258 V CB -0.707 31.103 31.823 -0.021 0.000 0.641 258 V HN 0.535 nan 8.190 nan 0.000 0.445 259 N N -0.419 118.252 118.700 -0.048 0.000 2.244 259 N HA -0.094 4.653 4.740 0.011 0.000 0.183 259 N C 1.631 177.096 175.510 -0.075 0.000 1.016 259 N CA 1.343 54.365 53.050 -0.047 0.000 0.866 259 N CB -0.210 38.259 38.487 -0.030 0.000 0.980 259 N HN 0.452 nan 8.380 nan 0.000 0.430 260 L N -0.023 121.122 121.223 -0.130 0.000 1.988 260 L HA -0.133 4.213 4.340 0.011 0.000 0.207 260 L C 2.317 179.139 176.870 -0.081 0.000 1.071 260 L CA 1.092 55.847 54.840 -0.141 0.000 0.744 260 L CB -0.618 41.336 42.059 -0.175 0.000 0.893 260 L HN 0.140 nan 8.230 nan 0.000 0.433 261 K N 0.665 121.028 120.400 -0.061 0.000 2.071 261 K HA -0.254 4.073 4.320 0.011 0.000 0.217 261 K C 2.120 178.712 176.600 -0.013 0.000 1.054 261 K CA 1.836 58.101 56.287 -0.036 0.000 0.937 261 K CB -0.193 32.292 32.500 -0.026 0.000 0.719 261 K HN 0.166 nan 8.250 nan 0.000 0.454 262 R N -0.225 120.273 120.500 -0.003 0.000 2.070 262 R HA -0.099 4.247 4.340 0.011 0.000 0.232 262 R C 2.495 178.834 176.300 0.065 0.000 1.138 262 R CA 1.844 57.961 56.100 0.029 0.000 0.936 262 R CB -0.440 29.869 30.300 0.014 0.000 0.839 262 R HN 0.401 nan 8.270 nan 0.000 0.429 263 Q N 0.667 120.482 119.800 0.025 0.000 2.368 263 Q HA -0.140 4.206 4.340 0.011 0.000 0.210 263 Q C 2.199 178.239 176.000 0.066 0.000 0.982 263 Q CA 1.534 57.358 55.803 0.035 0.000 0.884 263 Q CB -0.137 28.612 28.738 0.018 0.000 0.933 263 Q HN 0.390 nan 8.270 nan 0.000 0.460 264 S N 0.750 116.462 115.700 0.020 0.000 2.370 264 S HA -0.203 4.273 4.470 0.011 0.000 0.226 264 S C 2.172 176.783 174.600 0.018 0.000 1.033 264 S CA 0.992 59.185 58.200 -0.013 0.000 1.011 264 S CB -0.329 62.841 63.200 -0.049 0.000 0.852 264 S HN 0.407 nan 8.310 nan 0.000 0.457 265 A N 2.605 125.453 122.820 0.047 0.000 1.884 265 A HA -0.225 4.102 4.320 0.011 0.000 0.219 265 A C 2.221 179.766 177.584 -0.064 0.000 1.197 265 A CA 1.920 53.944 52.037 -0.022 0.000 0.637 265 A CB -1.474 17.492 19.000 -0.057 0.000 0.827 265 A HN 0.836 nan 8.150 nan 0.000 0.450 266 H N -0.616 118.442 119.070 -0.021 0.000 2.307 266 H HA -0.008 4.554 4.556 0.010 0.000 0.303 266 H C 1.015 176.332 175.328 -0.018 0.000 1.073 266 H CA 1.446 57.484 56.048 -0.016 0.000 1.338 266 H CB -0.369 29.386 29.762 -0.011 0.000 1.389 266 H HN 0.649 nan 8.280 nan 0.000 0.503 267 T N -0.401 114.220 114.554 0.113 0.000 2.942 267 T HA 0.376 4.732 4.350 0.011 0.000 0.289 267 T C -2.698 172.003 174.700 0.002 0.000 1.044 267 T CA -2.159 59.967 62.100 0.044 0.000 1.023 267 T CB 2.664 71.554 68.868 0.037 0.000 1.123 267 T HN -0.060 nan 8.240 nan 0.000 0.512 268 P HA 0.154 nan 4.420 nan 0.000 0.274 268 P C 0.913 178.172 177.300 -0.069 0.000 1.237 268 P CA -0.685 62.398 63.100 -0.028 0.000 0.793 268 P CB 0.712 32.406 31.700 -0.010 0.000 0.977 269 L N 2.605 123.768 121.223 -0.100 0.000 1.971 269 L HA -0.181 4.165 4.340 0.011 0.000 0.215 269 L C 2.703 179.405 176.870 -0.280 0.000 1.072 269 L CA 1.978 56.678 54.840 -0.233 0.000 0.758 269 L CB -1.207 40.747 42.059 -0.174 0.000 0.889 269 L HN 0.391 nan 8.230 nan 0.000 0.433 270 R N -1.164 119.306 120.500 -0.050 0.000 2.091 270 R HA -0.172 4.174 4.340 0.011 0.000 0.238 270 R C 2.138 178.492 176.300 0.089 0.000 1.136 270 R CA 1.350 57.516 56.100 0.110 0.000 0.959 270 R CB -0.508 29.861 30.300 0.116 0.000 0.856 270 R HN 0.552 nan 8.270 nan 0.000 0.437 271 A N 1.076 123.912 122.820 0.026 0.000 1.908 271 A HA -0.155 4.171 4.320 0.011 0.000 0.218 271 A C 2.144 179.756 177.584 0.046 0.000 1.181 271 A CA 1.236 53.293 52.037 0.033 0.000 0.627 271 A CB -0.506 18.502 19.000 0.013 0.000 0.818 271 A HN 0.218 nan 8.150 nan 0.000 0.445 272 L N -2.157 119.066 121.223 -0.000 0.000 2.156 272 L HA -0.096 4.250 4.340 0.011 0.000 0.208 272 L C 2.378 179.349 176.870 0.169 0.000 1.095 272 L CA 0.820 55.691 54.840 0.053 0.000 0.770 272 L CB -0.591 41.429 42.059 -0.065 0.000 0.914 272 L HN 0.292 nan 8.230 nan 0.000 0.439 273 F N 0.843 120.851 119.950 0.096 0.000 2.171 273 F HA -0.188 4.345 4.527 0.009 0.000 0.300 273 F C 2.312 178.161 175.800 0.082 0.000 1.090 273 F CA 0.954 59.004 58.000 0.083 0.000 1.293 273 F CB -0.593 38.437 39.000 0.050 0.000 1.013 273 F HN 0.133 nan 8.300 nan 0.000 0.486 274 D N -0.118 120.432 120.400 0.250 0.000 2.091 274 D HA -0.107 4.540 4.640 0.011 0.000 0.199 274 D C 2.266 178.621 176.300 0.091 0.000 0.980 274 D CA 0.949 55.029 54.000 0.133 0.000 0.831 274 D CB -0.295 40.557 40.800 0.086 0.000 0.987 274 D HN 0.142 nan 8.370 nan 0.000 0.460 275 K N 0.007 120.452 120.400 0.075 0.000 2.032 275 K HA -0.172 4.154 4.320 0.011 0.000 0.218 275 K C 1.760 178.314 176.600 -0.077 0.000 1.054 275 K CA 1.281 57.549 56.287 -0.031 0.000 0.941 275 K CB -0.263 32.192 32.500 -0.074 0.000 0.720 275 K HN 0.416 nan 8.250 nan 0.000 0.449 276 H N 0.265 119.372 119.070 0.062 0.000 2.543 276 H HA 0.140 4.703 4.556 0.011 0.000 0.269 276 H C -0.195 175.173 175.328 0.067 0.000 1.005 276 H CA 0.166 56.254 56.048 0.067 0.000 1.146 276 H CB 0.226 30.042 29.762 0.090 0.000 1.353 276 H HN 0.180 nan 8.280 nan 0.000 0.595 277 R N 0.059 120.640 120.500 0.135 0.000 3.264 277 R HA -0.125 4.221 4.340 0.011 0.000 0.251 277 R C -0.590 175.755 176.300 0.075 0.000 0.971 277 R CA 0.052 56.186 56.100 0.056 0.000 0.658 277 R CB -2.291 28.009 30.300 0.000 0.000 1.095 277 R HN -0.031 nan 8.270 nan 0.000 0.443 278 V N 1.199 121.193 119.914 0.134 0.000 2.470 278 V HA 0.025 4.151 4.120 0.011 0.000 0.276 278 V C 1.048 177.183 176.094 0.070 0.000 1.040 278 V CA -0.167 62.208 62.300 0.124 0.000 1.008 278 V CB 0.127 32.016 31.823 0.109 0.000 0.990 278 V HN 0.241 nan 8.190 nan 0.000 0.477 279 W N 4.077 125.331 121.300 -0.077 0.000 2.480 279 W HA -0.025 4.642 4.660 0.011 0.000 0.337 279 W C 1.704 178.143 176.519 -0.133 0.000 1.201 279 W CA 0.377 57.667 57.345 -0.093 0.000 1.309 279 W CB 0.244 29.644 29.460 -0.101 0.000 1.168 279 W HN 0.620 nan 8.180 nan 0.000 0.566 280 Q N 2.534 122.388 119.800 0.091 0.000 2.030 280 Q HA -0.275 4.071 4.340 0.011 0.000 0.204 280 Q C 1.927 177.921 176.000 -0.010 0.000 0.986 280 Q CA 2.282 58.086 55.803 0.002 0.000 0.843 280 Q CB -0.696 28.043 28.738 0.001 0.000 0.904 280 Q HN 0.738 nan 8.270 nan 0.000 0.420 281 N N 0.586 119.317 118.700 0.053 0.000 2.149 281 N HA -0.182 4.565 4.740 0.011 0.000 0.188 281 N C 1.582 177.059 175.510 -0.056 0.000 1.019 281 N CA 1.194 54.244 53.050 -0.001 0.000 0.857 281 N CB -0.474 38.019 38.487 0.010 0.000 0.997 281 N HN 0.087 nan 8.380 nan 0.000 0.426 282 R N 0.614 121.080 120.500 -0.058 0.000 2.096 282 R HA 0.031 4.377 4.340 0.011 0.000 0.235 282 R C 2.135 178.316 176.300 -0.199 0.000 1.127 282 R CA 1.036 57.069 56.100 -0.111 0.000 0.968 282 R CB -0.447 29.802 30.300 -0.085 0.000 0.861 282 R HN 0.503 nan 8.270 nan 0.000 0.440 283 R N -0.246 120.053 120.500 -0.335 0.000 2.103 283 R HA -0.133 4.213 4.340 0.011 0.000 0.242 283 R C 2.380 178.415 176.300 -0.441 0.000 1.142 283 R CA 1.539 57.178 56.100 -0.768 0.000 0.960 283 R CB -0.795 28.962 30.300 -0.904 0.000 0.858 283 R HN 0.325 nan 8.270 nan 0.000 0.439 284 G N 1.374 110.060 108.800 -0.190 0.000 2.433 284 G HA2 -0.299 3.667 3.960 0.011 0.000 0.216 284 G HA3 -0.299 3.667 3.960 0.011 0.000 0.216 284 G C 1.469 176.355 174.900 -0.022 0.000 1.186 284 G CA 0.726 45.792 45.100 -0.057 0.000 0.779 284 G HN 0.218 nan 8.290 nan 0.000 0.543 285 M N -0.172 119.399 119.600 -0.048 0.000 2.144 285 M HA -0.070 4.416 4.480 0.011 0.000 0.260 285 M C 2.543 178.842 176.300 -0.002 0.000 1.067 285 M CA 1.455 56.737 55.300 -0.030 0.000 1.095 285 M CB -0.133 32.435 32.600 -0.053 0.000 1.365 285 M HN 0.164 nan 8.290 nan 0.000 0.406 286 M N -0.510 119.094 119.600 0.007 0.000 2.099 286 M HA -0.087 4.400 4.480 0.011 0.000 0.262 286 M C 2.294 178.711 176.300 0.195 0.000 1.067 286 M CA 1.739 57.103 55.300 0.106 0.000 1.124 286 M CB -1.681 31.025 32.600 0.177 0.000 1.353 286 M HN 0.480 nan 8.290 nan 0.000 0.410 287 G N 0.643 109.613 108.800 0.283 0.000 2.586 287 G HA2 -0.336 3.631 3.960 0.011 0.000 0.218 287 G HA3 -0.336 3.631 3.960 0.011 0.000 0.218 287 G C 1.253 176.215 174.900 0.102 0.000 1.216 287 G CA 1.780 47.017 45.100 0.229 0.000 0.786 287 G HN 0.520 nan 8.290 nan 0.000 0.583 288 E N 1.101 121.342 120.200 0.069 0.000 2.086 288 E HA -0.175 4.181 4.350 0.011 0.000 0.205 288 E C 2.635 179.248 176.600 0.022 0.000 1.027 288 E CA 2.318 58.738 56.400 0.033 0.000 0.830 288 E CB -0.805 28.905 29.700 0.016 0.000 0.751 288 E HN 0.382 nan 8.360 nan 0.000 0.456 289 A N 0.557 123.390 122.820 0.021 0.000 1.851 289 A HA -0.192 4.134 4.320 0.011 0.000 0.216 289 A C 2.468 180.058 177.584 0.011 0.000 1.195 289 A CA 1.853 53.893 52.037 0.006 0.000 0.622 289 A CB -1.106 17.893 19.000 -0.001 0.000 0.831 289 A HN 0.381 nan 8.150 nan 0.000 0.444 290 L N -0.259 120.979 121.223 0.026 0.000 2.013 290 L HA -0.271 4.076 4.340 0.011 0.000 0.212 290 L C 2.406 179.279 176.870 0.005 0.000 1.073 290 L CA 1.629 56.476 54.840 0.011 0.000 0.753 290 L CB -0.579 41.486 42.059 0.010 0.000 0.890 290 L HN 0.436 nan 8.230 nan 0.000 0.432 291 N N -0.424 118.284 118.700 0.013 0.000 2.364 291 N HA -0.196 4.550 4.740 0.011 0.000 0.183 291 N C 1.899 177.413 175.510 0.006 0.000 1.022 291 N CA 1.035 54.090 53.050 0.009 0.000 0.883 291 N CB -0.078 38.418 38.487 0.015 0.000 0.965 291 N HN 0.345 nan 8.380 nan 0.000 0.438 292 R N -0.141 120.363 120.500 0.007 0.000 2.156 292 R HA 0.176 4.523 4.340 0.011 0.000 0.207 292 R C 0.101 176.407 176.300 0.011 0.000 1.040 292 R CA 0.201 56.306 56.100 0.007 0.000 1.013 292 R CB 0.298 30.599 30.300 0.003 0.000 0.931 292 R HN 0.020 nan 8.270 nan 0.000 0.465 293 L N 1.998 123.225 121.223 0.005 0.000 2.309 293 L HA 0.317 4.664 4.340 0.011 0.000 0.282 293 L C 0.084 176.954 176.870 -0.000 0.000 1.036 293 L CA -0.909 53.934 54.840 0.005 0.000 0.806 293 L CB 1.841 43.898 42.059 -0.003 0.000 1.220 293 L HN 0.128 nan 8.230 nan 0.000 0.429 294 S N 0.860 116.560 115.700 0.000 0.000 2.592 294 S HA 0.045 4.521 4.470 0.011 0.000 0.271 294 S C 0.706 175.302 174.600 -0.008 0.000 1.326 294 S CA -0.524 57.673 58.200 -0.004 0.000 1.024 294 S CB 1.345 64.542 63.200 -0.003 0.000 0.921 294 S HN 0.774 nan 8.310 nan 0.000 0.527 295 Q N 1.198 120.993 119.800 -0.008 0.000 2.376 295 Q HA -0.139 4.207 4.340 0.011 0.000 0.211 295 Q C 1.214 177.208 176.000 -0.010 0.000 0.986 295 Q CA 1.888 57.686 55.803 -0.009 0.000 0.886 295 Q CB -0.451 28.284 28.738 -0.005 0.000 0.927 295 Q HN 0.944 nan 8.270 nan 0.000 0.457 296 T N -0.560 113.988 114.554 -0.010 0.000 2.953 296 T HA -0.046 4.310 4.350 0.011 0.000 0.247 296 T C 1.494 176.184 174.700 -0.016 0.000 1.029 296 T CA 0.673 62.766 62.100 -0.013 0.000 1.144 296 T CB -0.124 68.736 68.868 -0.013 0.000 0.870 296 T HN 0.302 nan 8.240 nan 0.000 0.446 297 Q N 0.582 120.372 119.800 -0.016 0.000 2.173 297 Q HA -0.083 4.264 4.340 0.011 0.000 0.208 297 Q C 2.229 178.217 176.000 -0.020 0.000 0.989 297 Q CA 1.223 57.014 55.803 -0.020 0.000 0.872 297 Q CB -0.436 28.295 28.738 -0.012 0.000 0.909 297 Q HN 0.467 nan 8.270 nan 0.000 0.420 298 L N -0.261 120.952 121.223 -0.018 0.000 1.988 298 L HA -0.209 4.137 4.340 0.011 0.000 0.207 298 L C 2.599 179.457 176.870 -0.019 0.000 1.071 298 L CA 1.194 56.022 54.840 -0.020 0.000 0.744 298 L CB -0.482 41.566 42.059 -0.019 0.000 0.893 298 L HN 0.221 nan 8.230 nan 0.000 0.433 299 R N -0.121 120.369 120.500 -0.016 0.000 2.153 299 R HA -0.257 4.089 4.340 0.011 0.000 0.252 299 R C 2.266 178.556 176.300 -0.017 0.000 1.158 299 R CA 1.962 58.053 56.100 -0.015 0.000 0.975 299 R CB -0.113 30.179 30.300 -0.013 0.000 0.871 299 R HN 0.553 nan 8.270 nan 0.000 0.450 300 Q N -0.919 118.869 119.800 -0.019 0.000 2.033 300 Q HA -0.050 4.297 4.340 0.011 0.000 0.196 300 Q C 2.246 178.234 176.000 -0.020 0.000 0.970 300 Q CA 1.089 56.879 55.803 -0.021 0.000 0.828 300 Q CB -0.168 28.553 28.738 -0.028 0.000 0.895 300 Q HN 0.353 nan 8.270 nan 0.000 0.440 301 A N 1.211 124.018 122.820 -0.022 0.000 1.870 301 A HA -0.234 4.092 4.320 0.011 0.000 0.219 301 A C 2.429 180.003 177.584 -0.018 0.000 1.224 301 A CA 2.088 54.112 52.037 -0.022 0.000 0.650 301 A CB -1.263 17.719 19.000 -0.030 0.000 0.836 301 A HN 0.219 nan 8.150 nan 0.000 0.454 302 V N -0.060 119.843 119.914 -0.018 0.000 2.317 302 V HA -0.368 3.758 4.120 0.011 0.000 0.251 302 V C 2.769 178.854 176.094 -0.014 0.000 1.065 302 V CA 2.591 64.882 62.300 -0.015 0.000 1.049 302 V CB -0.782 31.033 31.823 -0.014 0.000 0.651 302 V HN 0.743 nan 8.190 nan 0.000 0.450 303 Q N -1.043 118.748 119.800 -0.014 0.000 2.046 303 Q HA -0.223 4.124 4.340 0.011 0.000 0.200 303 Q C 2.278 178.270 176.000 -0.014 0.000 0.975 303 Q CA 1.895 57.690 55.803 -0.014 0.000 0.836 303 Q CB -0.167 28.563 28.738 -0.015 0.000 0.896 303 Q HN 0.561 nan 8.270 nan 0.000 0.428 304 L N 0.530 121.746 121.223 -0.013 0.000 2.131 304 L HA -0.166 4.180 4.340 0.011 0.000 0.210 304 L C 2.107 178.973 176.870 -0.007 0.000 1.092 304 L CA 0.975 55.810 54.840 -0.009 0.000 0.759 304 L CB -0.295 41.761 42.059 -0.005 0.000 0.903 304 L HN 0.276 nan 8.230 nan 0.000 0.435 305 L N -1.479 119.740 121.223 -0.007 0.000 2.156 305 L HA -0.125 4.221 4.340 0.011 0.000 0.208 305 L C 2.260 179.120 176.870 -0.016 0.000 1.095 305 L CA 2.001 56.838 54.840 -0.005 0.000 0.770 305 L CB -0.714 41.343 42.059 -0.003 0.000 0.914 305 L HN 0.249 nan 8.230 nan 0.000 0.439 306 T N -0.980 113.564 114.554 -0.018 0.000 2.812 306 T HA -0.122 4.234 4.350 0.011 0.000 0.264 306 T C 2.041 176.723 174.700 -0.029 0.000 1.042 306 T CA 0.966 63.052 62.100 -0.023 0.000 1.140 306 T CB -0.172 68.684 68.868 -0.020 0.000 0.870 306 T HN 0.266 nan 8.240 nan 0.000 0.445 307 R N 0.698 121.183 120.500 -0.025 0.000 2.091 307 R HA -0.142 4.205 4.340 0.011 0.000 0.238 307 R C 2.978 179.255 176.300 -0.037 0.000 1.136 307 R CA 1.982 58.065 56.100 -0.028 0.000 0.959 307 R CB -0.689 29.599 30.300 -0.021 0.000 0.856 307 R HN 0.581 nan 8.270 nan 0.000 0.437 308 T N -1.461 113.071 114.554 -0.037 0.000 2.770 308 T HA -0.162 4.194 4.350 0.011 0.000 0.263 308 T C 1.772 176.430 174.700 -0.071 0.000 1.039 308 T CA 1.380 63.448 62.100 -0.053 0.000 1.142 308 T CB -0.110 68.725 68.868 -0.054 0.000 0.868 308 T HN 0.294 nan 8.240 nan 0.000 0.435 309 E N 1.164 121.325 120.200 -0.064 0.000 2.048 309 E HA -0.161 4.195 4.350 0.011 0.000 0.202 309 E C 2.184 178.733 176.600 -0.085 0.000 1.021 309 E CA 1.742 58.099 56.400 -0.071 0.000 0.825 309 E CB -0.787 28.881 29.700 -0.053 0.000 0.756 309 E HN 0.599 nan 8.360 nan 0.000 0.454 310 L N -0.015 121.162 121.223 -0.077 0.000 1.970 310 L HA -0.214 4.132 4.340 0.011 0.000 0.212 310 L C 2.674 179.474 176.870 -0.117 0.000 1.071 310 L CA 1.959 56.744 54.840 -0.092 0.000 0.751 310 L CB -0.772 41.245 42.059 -0.069 0.000 0.889 310 L HN 0.311 nan 8.230 nan 0.000 0.432 311 T N 0.171 114.671 114.554 -0.091 0.000 2.714 311 T HA -0.263 4.094 4.350 0.011 0.000 0.268 311 T C 1.679 176.309 174.700 -0.117 0.000 1.036 311 T CA 1.833 63.880 62.100 -0.089 0.000 1.148 311 T CB -0.278 68.555 68.868 -0.058 0.000 0.856 311 T HN 0.131 nan 8.240 nan 0.000 0.462 312 L N 0.753 121.905 121.223 -0.119 0.000 2.023 312 L HA 0.083 4.429 4.340 0.011 0.000 0.205 312 L C 1.872 178.630 176.870 -0.187 0.000 1.073 312 L CA 1.846 56.614 54.840 -0.120 0.000 0.745 312 L CB -0.277 41.717 42.059 -0.108 0.000 0.900 312 L HN 0.066 nan 8.230 nan 0.000 0.435 313 K N -1.333 118.936 120.400 -0.219 0.000 2.374 313 K HA 0.054 4.381 4.320 0.011 0.000 0.196 313 K C 1.376 177.696 176.600 -0.467 0.000 1.023 313 K CA 0.632 56.764 56.287 -0.258 0.000 1.103 313 K CB 0.498 32.920 32.500 -0.130 0.000 0.848 313 K HN 0.597 nan 8.250 nan 0.000 0.528 314 Q N -0.299 119.198 119.800 -0.505 0.000 2.527 314 Q HA 0.053 4.400 4.340 0.011 0.000 0.252 314 Q C 0.513 176.166 176.000 -0.579 0.000 0.827 314 Q CA 0.141 55.637 55.803 -0.512 0.000 0.979 314 Q CB 0.395 28.993 28.738 -0.234 0.000 1.248 314 Q HN -0.073 nan 8.270 nan 0.000 0.578 315 D N 0.261 120.437 120.400 -0.374 0.000 2.340 315 D HA 0.063 4.709 4.640 0.011 0.000 0.220 315 D C -0.515 175.740 176.300 -0.075 0.000 1.039 315 D CA -0.002 53.892 54.000 -0.177 0.000 0.866 315 D CB -0.058 40.691 40.800 -0.085 0.000 0.913 315 D HN 0.316 nan 8.370 nan 0.000 0.523 316 Y N -0.383 119.910 120.300 -0.011 0.000 3.305 316 Y HA -0.258 4.299 4.550 0.011 0.000 0.214 316 Y C 1.394 177.290 175.900 -0.007 0.000 1.185 316 Y CA 0.055 58.149 58.100 -0.010 0.000 1.326 316 Y CB -1.796 36.661 38.460 -0.006 0.000 1.367 316 Y HN -0.040 nan 8.280 nan 0.000 0.588 317 G N 0.168 109.004 108.800 0.059 0.000 2.544 317 G HA2 0.254 4.220 3.960 0.011 0.000 0.242 317 G HA3 0.254 4.220 3.960 0.011 0.000 0.242 317 G C 0.485 175.413 174.900 0.048 0.000 1.247 317 G CA -0.307 44.819 45.100 0.042 0.000 0.840 317 G HN 0.383 nan 8.290 nan 0.000 0.578 318 Q N 1.082 120.914 119.800 0.053 0.000 2.089 318 Q HA -0.021 4.325 4.340 0.011 0.000 0.195 318 Q C 2.782 178.822 176.000 0.066 0.000 0.963 318 Q CA 1.389 57.231 55.803 0.066 0.000 0.834 318 Q CB -0.473 28.302 28.738 0.063 0.000 0.906 318 Q HN 0.584 nan 8.270 nan 0.000 0.452 319 S N 1.119 116.847 115.700 0.046 0.000 2.425 319 S HA -0.337 4.140 4.470 0.011 0.000 0.256 319 S C 2.038 176.660 174.600 0.038 0.000 1.101 319 S CA 1.845 60.071 58.200 0.043 0.000 1.188 319 S CB -1.402 61.809 63.200 0.019 0.000 1.085 319 S HN 0.241 nan 8.310 nan 0.000 0.439 320 V N 0.383 120.281 119.914 -0.027 0.000 2.406 320 V HA -0.395 3.731 4.120 0.011 0.000 0.243 320 V C 2.005 177.991 176.094 -0.180 0.000 1.103 320 V CA 2.722 64.939 62.300 -0.139 0.000 1.094 320 V CB -1.464 30.216 31.823 -0.238 0.000 0.922 320 V HN 0.620 nan 8.190 nan 0.000 0.467 321 W N -0.429 120.851 121.300 -0.033 0.000 2.379 321 W HA 0.025 4.690 4.660 0.008 0.000 0.307 321 W C 2.654 179.158 176.519 -0.024 0.000 1.200 321 W CA 1.659 58.973 57.345 -0.051 0.000 1.297 321 W CB -0.680 28.743 29.460 -0.061 0.000 1.140 321 W HN 0.291 nan 8.180 nan 0.000 0.507 322 A N 0.690 123.632 122.820 0.203 0.000 1.883 322 A HA -0.264 4.063 4.320 0.011 0.000 0.217 322 A C 1.735 179.375 177.584 0.094 0.000 1.186 322 A CA 1.948 54.064 52.037 0.131 0.000 0.624 322 A CB -0.892 18.165 19.000 0.094 0.000 0.822 322 A HN 0.416 nan 8.150 nan 0.000 0.444 323 E N -0.314 119.918 120.200 0.054 0.000 2.331 323 E HA -0.138 4.218 4.350 0.011 0.000 0.199 323 E C 1.685 178.317 176.600 0.053 0.000 1.008 323 E CA 0.933 57.352 56.400 0.032 0.000 0.843 323 E CB -0.257 29.439 29.700 -0.007 0.000 0.761 323 E HN 0.683 nan 8.360 nan 0.000 0.507 324 L N 0.369 121.635 121.223 0.071 0.000 2.316 324 L HA -0.011 4.335 4.340 0.011 0.000 0.207 324 L C 2.304 179.313 176.870 0.232 0.000 1.070 324 L CA 0.252 55.179 54.840 0.146 0.000 0.820 324 L CB -0.142 41.938 42.059 0.035 0.000 0.992 324 L HN -0.011 nan 8.230 nan 0.000 0.466 325 E N 0.734 121.051 120.200 0.196 0.000 2.070 325 E HA -0.219 4.137 4.350 0.011 0.000 0.197 325 E C 2.032 178.731 176.600 0.164 0.000 1.004 325 E CA 1.552 58.068 56.400 0.192 0.000 0.805 325 E CB -0.231 29.559 29.700 0.149 0.000 0.744 325 E HN 0.563 nan 8.360 nan 0.000 0.451 326 G N 1.720 110.595 108.800 0.126 0.000 2.505 326 G HA2 -0.253 3.714 3.960 0.011 0.000 0.214 326 G HA3 -0.253 3.714 3.960 0.011 0.000 0.214 326 G C 1.516 176.473 174.900 0.095 0.000 1.237 326 G CA 0.616 45.773 45.100 0.096 0.000 0.802 326 G HN 0.175 nan 8.290 nan 0.000 0.549 327 L N 1.420 122.698 121.223 0.092 0.000 2.151 327 L HA -0.214 4.132 4.340 0.011 0.000 0.219 327 L C 2.921 179.832 176.870 0.068 0.000 1.083 327 L CA 2.401 57.286 54.840 0.075 0.000 0.782 327 L CB -0.894 41.224 42.059 0.098 0.000 0.891 327 L HN 0.243 nan 8.230 nan 0.000 0.439 328 S N -0.693 115.089 115.700 0.137 0.000 2.349 328 S HA -0.181 4.295 4.470 0.011 0.000 0.216 328 S C 1.882 176.522 174.600 0.067 0.000 1.033 328 S CA 1.523 59.779 58.200 0.094 0.000 1.021 328 S CB -0.580 62.770 63.200 0.249 0.000 0.968 328 S HN 0.485 nan 8.310 nan 0.000 0.426 329 L N 1.194 122.485 121.223 0.114 0.000 2.011 329 L HA -0.239 4.107 4.340 0.011 0.000 0.225 329 L C 2.528 179.518 176.870 0.201 0.000 1.084 329 L CA 1.509 56.437 54.840 0.146 0.000 0.791 329 L CB -0.944 41.212 42.059 0.163 0.000 0.898 329 L HN 0.297 nan 8.230 nan 0.000 0.440 330 L N 0.233 121.527 121.223 0.118 0.000 2.051 330 L HA -0.214 4.132 4.340 0.011 0.000 0.214 330 L C 1.811 178.753 176.870 0.119 0.000 1.076 330 L CA 1.796 56.675 54.840 0.065 0.000 0.758 330 L CB -0.501 41.554 42.059 -0.007 0.000 0.890 330 L HN 0.174 nan 8.230 nan 0.000 0.433 331 L N -0.139 121.118 121.223 0.056 0.000 2.873 331 L HA 0.024 4.370 4.340 0.011 0.000 0.252 331 L C -0.156 176.729 176.870 0.025 0.000 1.266 331 L CA -0.359 54.488 54.840 0.012 0.000 1.111 331 L CB -0.709 41.307 42.059 -0.071 0.000 1.440 331 L HN 0.348 nan 8.230 nan 0.000 0.427 332 C N -0.706 118.664 119.300 0.117 0.000 3.235 332 C HA 0.382 4.848 4.460 0.011 0.000 0.198 332 C C -0.072 174.838 174.990 -0.134 0.000 1.527 332 C CA -0.661 58.358 59.018 0.000 0.000 1.167 332 C CB -0.846 26.858 27.740 -0.060 0.000 1.938 332 C HN 0.438 nan 8.230 nan 0.000 0.593 333 H N 0.456 119.517 119.070 -0.015 0.000 3.037 333 H HA 0.527 5.083 4.556 0.001 0.000 0.355 333 H C -0.892 174.430 175.328 -0.010 0.000 1.263 333 H CA -0.496 55.547 56.048 -0.009 0.000 1.129 333 H CB 2.546 32.303 29.762 -0.007 0.000 1.861 333 H HN 0.206 nan 8.280 nan 0.000 0.546 334 K N 0.000 120.463 120.400 0.105 0.000 2.780 334 K HA 0.000 4.326 4.320 0.011 0.000 0.191 334 K CA 0.000 56.352 56.287 0.109 0.000 0.838 334 K CB 0.000 32.572 32.500 0.121 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543