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_A 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 LCH 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 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 I N 4.766 125.318 120.570 -0.030 0.000 2.574 2 I HA 0.081 4.250 4.170 -0.002 0.000 0.291 2 I C 0.358 176.479 176.117 0.005 0.000 1.131 2 I CA 0.365 61.660 61.300 -0.009 0.000 1.352 2 I CB 0.037 38.041 38.000 0.007 0.000 1.431 2 I HN 0.631 nan 8.210 nan 0.000 0.543 3 R N 6.969 127.463 120.500 -0.010 0.000 2.248 3 R HA 0.551 4.889 4.340 -0.002 0.000 0.328 3 R C -0.704 175.556 176.300 -0.067 0.000 1.067 3 R CA -0.319 55.775 56.100 -0.010 0.000 0.924 3 R CB 0.826 31.117 30.300 -0.014 0.000 1.013 3 R HN 0.540 nan 8.270 nan 0.000 0.454 4 L N 2.903 124.114 121.223 -0.021 0.000 2.354 4 L HA 0.492 4.830 4.340 -0.002 0.000 0.264 4 L C -0.963 175.958 176.870 0.085 0.000 1.008 4 L CA -1.182 53.637 54.840 -0.035 0.000 0.819 4 L CB 1.450 43.534 42.059 0.041 0.000 1.339 4 L HN 0.387 nan 8.230 nan 0.000 0.420 5 Y N 1.224 121.560 120.300 0.061 0.000 2.334 5 Y HA 0.298 4.846 4.550 -0.003 0.000 0.328 5 Y C -1.641 174.304 175.900 0.075 0.000 1.130 5 Y CA -2.781 55.362 58.100 0.072 0.000 1.163 5 Y CB 0.575 39.086 38.460 0.085 0.000 1.207 5 Y HN 0.368 nan 8.280 nan 0.000 0.471 6 P HA -0.186 nan 4.420 nan 0.000 0.216 6 P C 1.033 178.424 177.300 0.152 0.000 1.150 6 P CA 2.089 65.288 63.100 0.164 0.000 0.837 6 P CB 0.281 32.069 31.700 0.147 0.000 0.786 7 E N 0.504 120.822 120.200 0.196 0.000 2.033 7 E HA -0.272 4.076 4.350 -0.002 0.000 0.199 7 E C 2.010 178.668 176.600 0.097 0.000 1.011 7 E CA 1.146 57.629 56.400 0.138 0.000 0.815 7 E CB -1.255 28.531 29.700 0.142 0.000 0.755 7 E HN 0.321 nan 8.360 nan 0.000 0.451 8 Q N 0.377 120.248 119.800 0.119 0.000 2.234 8 Q HA -0.134 4.205 4.340 -0.002 0.000 0.206 8 Q C 2.266 178.294 176.000 0.046 0.000 0.980 8 Q CA 0.970 56.816 55.803 0.072 0.000 0.869 8 Q CB -0.194 28.580 28.738 0.060 0.000 0.912 8 Q HN 0.242 nan 8.270 nan 0.000 0.436 9 L N 0.853 122.108 121.223 0.053 0.000 2.042 9 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 9 L C 2.074 178.939 176.870 -0.008 0.000 1.076 9 L CA 1.709 56.562 54.840 0.022 0.000 0.749 9 L CB -0.210 41.858 42.059 0.014 0.000 0.893 9 L HN 0.057 nan 8.230 nan 0.000 0.432 10 R N 0.060 120.557 120.500 -0.005 0.000 2.103 10 R HA -0.143 4.196 4.340 -0.002 0.000 0.242 10 R C 2.206 178.499 176.300 -0.013 0.000 1.142 10 R CA 1.527 57.616 56.100 -0.019 0.000 0.960 10 R CB -1.547 28.747 30.300 -0.010 0.000 0.858 10 R HN 0.569 nan 8.270 nan 0.000 0.439 11 A N 0.660 123.481 122.820 0.001 0.000 1.898 11 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 11 A C 2.182 179.772 177.584 0.011 0.000 1.181 11 A CA 1.412 53.452 52.037 0.005 0.000 0.620 11 A CB -0.381 18.625 19.000 0.009 0.000 0.819 11 A HN 0.239 nan 8.150 nan 0.000 0.442 12 Q N -0.098 119.712 119.800 0.016 0.000 2.224 12 Q HA 0.029 4.367 4.340 -0.002 0.000 0.203 12 Q C 1.658 177.687 176.000 0.048 0.000 0.970 12 Q CA 1.213 57.036 55.803 0.033 0.000 0.865 12 Q CB -0.451 28.312 28.738 0.043 0.000 0.922 12 Q HN 0.674 nan 8.270 nan 0.000 0.445 13 L N -0.264 120.967 121.223 0.014 0.000 2.341 13 L HA -0.016 4.323 4.340 -0.002 0.000 0.214 13 L C 1.475 178.352 176.870 0.013 0.000 1.115 13 L CA 0.392 55.230 54.840 -0.003 0.000 0.820 13 L CB -0.279 41.702 42.059 -0.130 0.000 0.944 13 L HN 0.213 nan 8.230 nan 0.000 0.452 14 N N -0.359 118.346 118.700 0.008 0.000 2.251 14 N HA -0.110 4.628 4.740 -0.002 0.000 0.181 14 N C 1.734 177.259 175.510 0.025 0.000 1.019 14 N CA 0.640 53.698 53.050 0.013 0.000 0.862 14 N CB -0.005 38.485 38.487 0.006 0.000 0.992 14 N HN 0.144 nan 8.380 nan 0.000 0.429 15 E N 0.398 120.615 120.200 0.028 0.000 2.048 15 E HA -0.083 4.265 4.350 -0.002 0.000 0.202 15 E C 0.742 177.364 176.600 0.038 0.000 1.021 15 E CA 1.160 57.577 56.400 0.029 0.000 0.825 15 E CB -0.416 29.301 29.700 0.028 0.000 0.756 15 E HN 0.336 nan 8.360 nan 0.000 0.454 16 G N -0.340 108.491 108.800 0.053 0.000 2.761 16 G HA2 0.436 4.395 3.960 -0.002 0.000 0.296 16 G HA3 0.436 4.395 3.960 -0.002 0.000 0.296 16 G C -1.200 173.759 174.900 0.099 0.000 1.416 16 G CA -0.809 44.328 45.100 0.061 0.000 1.105 16 G HN -0.053 nan 8.290 nan 0.000 0.565 17 L N 1.272 122.561 121.223 0.111 0.000 2.467 17 L HA 0.537 4.876 4.340 -0.002 0.000 0.270 17 L C 1.125 178.030 176.870 0.058 0.000 1.205 17 L CA 0.314 55.260 54.840 0.178 0.000 0.828 17 L CB 0.526 42.671 42.059 0.142 0.000 1.101 17 L HN 0.491 nan 8.230 nan 0.000 0.479 18 R N 0.400 120.828 120.500 -0.119 0.000 2.854 18 R HA 0.587 4.926 4.340 -0.002 0.000 0.271 18 R C 0.653 176.714 176.300 -0.397 0.000 0.994 18 R CA -0.385 55.540 56.100 -0.291 0.000 0.945 18 R CB 1.586 31.697 30.300 -0.315 0.000 1.194 18 R HN 0.714 nan 8.270 nan 0.000 0.476 19 A N 1.160 123.834 122.820 -0.244 0.000 1.908 19 A HA -0.008 4.310 4.320 -0.002 0.000 0.218 19 A C 0.747 178.199 177.584 -0.219 0.000 1.181 19 A CA 1.891 53.826 52.037 -0.170 0.000 0.627 19 A CB -0.153 18.776 19.000 -0.118 0.000 0.818 19 A HN 0.602 nan 8.150 nan 0.000 0.445 20 A N -1.182 121.454 122.820 -0.306 0.000 2.304 20 A HA 0.627 4.946 4.320 -0.002 0.000 0.314 20 A C -1.409 175.959 177.584 -0.359 0.000 1.187 20 A CA -0.421 51.474 52.037 -0.235 0.000 0.810 20 A CB 0.415 19.330 19.000 -0.142 0.000 1.183 20 A HN 0.250 nan 8.150 nan 0.000 0.487 21 Y N 2.237 122.543 120.300 0.010 0.000 2.356 21 Y HA 0.431 4.979 4.550 -0.002 0.000 0.334 21 Y C -0.124 175.804 175.900 0.047 0.000 0.958 21 Y CA -0.672 57.439 58.100 0.018 0.000 1.196 21 Y CB 1.574 40.041 38.460 0.011 0.000 1.137 21 Y HN 0.541 nan 8.280 nan 0.000 0.485 22 L N 5.770 127.124 121.223 0.219 0.000 2.287 22 L HA 0.369 4.708 4.340 -0.002 0.000 0.280 22 L C -0.631 176.349 176.870 0.183 0.000 1.055 22 L CA -0.265 54.691 54.840 0.193 0.000 0.863 22 L CB 0.470 42.641 42.059 0.188 0.000 1.245 22 L HN 0.517 nan 8.230 nan 0.000 0.432 23 L N 5.561 126.879 121.223 0.159 0.000 2.328 23 L HA 0.367 4.705 4.340 -0.002 0.000 0.280 23 L C -0.296 176.644 176.870 0.117 0.000 1.111 23 L CA -0.009 54.906 54.840 0.123 0.000 0.909 23 L CB 0.215 42.330 42.059 0.093 0.000 1.277 23 L HN 0.467 nan 8.230 nan 0.000 0.433 24 L N 2.637 123.934 121.223 0.123 0.000 2.325 24 L HA 0.918 5.257 4.340 -0.002 0.000 0.278 24 L C 0.549 177.467 176.870 0.080 0.000 1.023 24 L CA -0.441 54.464 54.840 0.108 0.000 0.811 24 L CB 1.831 43.965 42.059 0.125 0.000 1.249 24 L HN 0.650 nan 8.230 nan 0.000 0.431 25 G N 1.747 110.582 108.800 0.058 0.000 2.359 25 G HA2 -0.020 3.938 3.960 -0.002 0.000 0.293 25 G HA3 -0.020 3.938 3.960 -0.002 0.000 0.293 25 G C -0.674 174.238 174.900 0.019 0.000 1.300 25 G CA -0.055 45.066 45.100 0.035 0.000 0.888 25 G HN 0.666 nan 8.290 nan 0.000 0.541 26 N N -0.989 117.710 118.700 -0.002 0.000 2.257 26 N HA 0.141 4.880 4.740 -0.002 0.000 0.200 26 N C -0.122 175.364 175.510 -0.040 0.000 1.163 26 N CA 0.457 53.501 53.050 -0.009 0.000 0.891 26 N CB 0.827 39.315 38.487 0.001 0.000 1.067 26 N HN 0.508 nan 8.380 nan 0.000 0.497 27 D N 0.908 121.274 120.400 -0.058 0.000 2.264 27 D HA 0.195 4.833 4.640 -0.002 0.000 0.250 27 D C -1.724 174.532 176.300 -0.073 0.000 1.113 27 D CA -1.788 52.157 54.000 -0.092 0.000 0.871 27 D CB 2.402 43.120 40.800 -0.137 0.000 1.167 27 D HN -0.025 nan 8.370 nan 0.000 0.447 28 P HA -0.047 nan 4.420 nan 0.000 0.220 28 P C 1.431 178.702 177.300 -0.048 0.000 1.152 28 P CA 0.220 63.282 63.100 -0.064 0.000 0.812 28 P CB 0.321 31.970 31.700 -0.085 0.000 0.792 29 L N -1.277 119.912 121.223 -0.057 0.000 2.179 29 L HA 0.040 4.378 4.340 -0.002 0.000 0.208 29 L C 2.003 178.874 176.870 0.002 0.000 1.096 29 L CA 1.514 56.339 54.840 -0.025 0.000 0.779 29 L CB -1.107 40.940 42.059 -0.020 0.000 0.922 29 L HN -0.176 nan 8.230 nan 0.000 0.443 30 L N -1.348 119.864 121.223 -0.019 0.000 2.131 30 L HA -0.133 4.206 4.340 -0.002 0.000 0.206 30 L C 2.428 179.308 176.870 0.015 0.000 1.087 30 L CA 0.845 55.691 54.840 0.011 0.000 0.767 30 L CB -0.493 41.553 42.059 -0.022 0.000 0.917 30 L HN 0.281 nan 8.230 nan 0.000 0.441 31 L N -0.724 120.499 121.223 0.001 0.000 1.994 31 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 31 L C 2.906 179.780 176.870 0.008 0.000 1.071 31 L CA 1.281 56.127 54.840 0.009 0.000 0.745 31 L CB -0.586 41.476 42.059 0.005 0.000 0.892 31 L HN 0.333 nan 8.230 nan 0.000 0.431 32 Q N 0.014 119.814 119.800 -0.000 0.000 2.050 32 Q HA -0.230 4.109 4.340 -0.002 0.000 0.202 32 Q C 2.091 178.090 176.000 -0.003 0.000 0.980 32 Q CA 1.526 57.327 55.803 -0.004 0.000 0.840 32 Q CB -0.280 28.452 28.738 -0.010 0.000 0.898 32 Q HN 0.569 nan 8.270 nan 0.000 0.424 33 E N 0.241 120.446 120.200 0.008 0.000 2.160 33 E HA -0.112 4.236 4.350 -0.002 0.000 0.195 33 E C 2.023 178.624 176.600 0.002 0.000 0.991 33 E CA 1.061 57.468 56.400 0.012 0.000 0.810 33 E CB 0.152 29.876 29.700 0.040 0.000 0.742 33 E HN 0.176 nan 8.360 nan 0.000 0.466 34 S N 0.406 116.109 115.700 0.005 0.000 2.406 34 S HA -0.134 4.335 4.470 -0.002 0.000 0.224 34 S C 1.923 176.500 174.600 -0.039 0.000 1.030 34 S CA 0.575 58.768 58.200 -0.013 0.000 0.958 34 S CB -0.002 63.204 63.200 0.011 0.000 0.811 34 S HN 0.283 nan 8.310 nan 0.000 0.489 35 Q N 0.932 120.721 119.800 -0.019 0.000 2.224 35 Q HA -0.138 4.201 4.340 -0.002 0.000 0.203 35 Q C 0.661 176.641 176.000 -0.033 0.000 0.970 35 Q CA 1.304 57.097 55.803 -0.017 0.000 0.865 35 Q CB 0.007 28.749 28.738 0.006 0.000 0.922 35 Q HN 0.335 nan 8.270 nan 0.000 0.445 36 D N -0.164 120.215 120.400 -0.036 0.000 2.327 36 D HA 0.061 4.699 4.640 -0.002 0.000 0.205 36 D C 1.526 177.793 176.300 -0.055 0.000 0.989 36 D CA 0.835 54.808 54.000 -0.045 0.000 0.873 36 D CB 0.174 40.952 40.800 -0.036 0.000 0.955 36 D HN 0.368 nan 8.370 nan 0.000 0.515 37 A N 0.632 123.416 122.820 -0.060 0.000 1.969 37 A HA -0.077 4.242 4.320 -0.002 0.000 0.218 37 A C 2.365 179.880 177.584 -0.115 0.000 1.169 37 A CA 0.921 52.913 52.037 -0.075 0.000 0.635 37 A CB -0.318 18.639 19.000 -0.071 0.000 0.810 37 A HN 0.117 nan 8.150 nan 0.000 0.445 38 V N -0.411 119.417 119.914 -0.143 0.000 2.331 38 V HA -0.117 4.001 4.120 -0.002 0.000 0.242 38 V C 2.534 178.562 176.094 -0.109 0.000 1.034 38 V CA 1.359 63.542 62.300 -0.195 0.000 1.027 38 V CB -0.722 30.940 31.823 -0.269 0.000 0.667 38 V HN 0.431 nan 8.190 nan 0.000 0.457 39 R N 0.118 120.585 120.500 -0.054 0.000 2.139 39 R HA -0.244 4.095 4.340 -0.002 0.000 0.243 39 R C 2.292 178.579 176.300 -0.023 0.000 1.145 39 R CA 1.818 57.913 56.100 -0.008 0.000 0.976 39 R CB -0.470 29.788 30.300 -0.069 0.000 0.866 39 R HN 0.623 nan 8.270 nan 0.000 0.449 40 Q N 0.431 120.200 119.800 -0.051 0.000 2.049 40 Q HA -0.079 4.260 4.340 -0.002 0.000 0.198 40 Q C 1.764 177.749 176.000 -0.026 0.000 0.971 40 Q CA 1.239 57.020 55.803 -0.037 0.000 0.833 40 Q CB 0.261 28.973 28.738 -0.042 0.000 0.896 40 Q HN 0.142 nan 8.270 nan 0.000 0.434 41 V N 0.904 120.784 119.914 -0.056 0.000 3.461 41 V HA -0.052 4.067 4.120 -0.002 0.000 0.267 41 V C 1.927 177.964 176.094 -0.096 0.000 1.186 41 V CA 1.050 63.315 62.300 -0.059 0.000 1.154 41 V CB -0.146 31.633 31.823 -0.075 0.000 0.802 41 V HN 0.397 nan 8.190 nan 0.000 0.474 42 A N 0.375 123.111 122.820 -0.140 0.000 1.861 42 A HA 0.122 4.440 4.320 -0.002 0.000 0.212 42 A C 2.428 180.009 177.584 -0.006 0.000 1.199 42 A CA 1.387 53.205 52.037 -0.366 0.000 0.613 42 A CB -0.685 18.076 19.000 -0.400 0.000 0.846 42 A HN 0.483 nan 8.150 nan 0.000 0.446 43 A N 0.200 123.131 122.820 0.184 0.000 1.908 43 A HA 0.089 4.407 4.320 -0.002 0.000 0.218 43 A C 2.474 180.175 177.584 0.194 0.000 1.181 43 A CA 2.274 54.474 52.037 0.273 0.000 0.627 43 A CB -1.075 18.056 19.000 0.218 0.000 0.818 43 A HN 1.117 nan 8.150 nan 0.000 0.445 44 A N -0.963 121.928 122.820 0.117 0.000 1.978 44 A HA -0.161 4.157 4.320 -0.002 0.000 0.220 44 A C 1.762 179.423 177.584 0.129 0.000 1.170 44 A CA 1.494 53.587 52.037 0.094 0.000 0.636 44 A CB -0.339 18.691 19.000 0.050 0.000 0.810 44 A HN 0.555 nan 8.150 nan 0.000 0.448 45 Q N -1.069 118.842 119.800 0.185 0.000 2.225 45 Q HA 0.274 4.613 4.340 -0.002 0.000 0.222 45 Q C 0.833 177.061 176.000 0.379 0.000 0.887 45 Q CA 0.570 56.529 55.803 0.260 0.000 0.958 45 Q CB -0.074 28.820 28.738 0.260 0.000 1.058 45 Q HN 0.967 nan 8.270 nan 0.000 0.459 46 G N 0.822 109.796 108.800 0.291 0.000 2.141 46 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.231 46 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.231 46 G C -0.392 174.573 174.900 0.107 0.000 0.984 46 G CA -0.559 44.635 45.100 0.157 0.000 0.660 46 G HN 0.271 nan 8.290 nan 0.000 0.525 47 F N 1.682 121.652 119.950 0.033 0.000 2.404 47 F HA 0.487 5.013 4.527 -0.002 0.000 0.358 47 F C 1.446 177.248 175.800 0.004 0.000 1.120 47 F CA -0.291 57.698 58.000 -0.018 0.000 1.144 47 F CB 1.139 40.105 39.000 -0.056 0.000 1.133 47 F HN 0.439 nan 8.300 nan 0.000 0.495 48 E N 1.034 121.272 120.200 0.062 0.000 2.110 48 E HA 0.089 4.438 4.350 -0.002 0.000 0.194 48 E C -0.314 176.306 176.600 0.033 0.000 0.944 48 E CA -0.246 56.209 56.400 0.092 0.000 0.899 48 E CB -0.316 29.414 29.700 0.050 0.000 0.907 48 E HN 0.479 nan 8.360 nan 0.000 0.473 49 E N 1.783 121.945 120.200 -0.062 0.000 2.383 49 E HA 0.011 4.360 4.350 -0.002 0.000 0.257 49 E C -0.754 175.661 176.600 -0.308 0.000 1.079 49 E CA 0.278 56.601 56.400 -0.128 0.000 0.934 49 E CB 0.134 29.889 29.700 0.093 0.000 0.978 49 E HN 0.318 nan 8.360 nan 0.000 0.462 50 H N 3.065 121.957 119.070 -0.297 0.000 2.685 50 H HA 0.214 4.769 4.556 -0.002 0.000 0.307 50 H C -0.770 174.379 175.328 -0.298 0.000 1.017 50 H CA -0.633 55.316 56.048 -0.165 0.000 1.237 50 H CB 0.627 30.357 29.762 -0.054 0.000 1.409 50 H HN 0.504 nan 8.280 nan 0.000 0.488 51 H N 1.275 120.436 119.070 0.152 0.000 2.481 51 H HA 0.266 4.821 4.556 -0.002 0.000 0.333 51 H C 0.235 175.649 175.328 0.144 0.000 1.066 51 H CA -0.589 55.535 56.048 0.127 0.000 1.209 51 H CB 1.336 31.152 29.762 0.090 0.000 1.445 51 H HN 0.529 nan 8.280 nan 0.000 0.488 52 T N 0.184 114.881 114.554 0.239 0.000 2.918 52 T HA 0.636 4.985 4.350 -0.002 0.000 0.286 52 T C -0.745 174.119 174.700 0.274 0.000 1.026 52 T CA -0.870 61.356 62.100 0.210 0.000 1.031 52 T CB 1.381 70.326 68.868 0.127 0.000 1.046 52 T HN 0.412 nan 8.240 nan 0.000 0.479 53 F N 1.560 121.546 119.950 0.061 0.000 2.604 53 F HA 0.501 5.027 4.527 -0.002 0.000 0.316 53 F C -0.842 174.975 175.800 0.028 0.000 1.136 53 F CA -0.570 57.455 58.000 0.042 0.000 0.989 53 F CB 2.082 41.105 39.000 0.038 0.000 1.258 53 F HN 0.826 nan 8.300 nan 0.000 0.451 54 S N 6.245 121.808 115.700 -0.228 0.000 2.438 54 S HA 0.607 5.075 4.470 -0.002 0.000 0.316 54 S C -0.563 173.941 174.600 -0.161 0.000 1.084 54 S CA -0.654 57.474 58.200 -0.119 0.000 1.107 54 S CB 0.889 64.018 63.200 -0.117 0.000 0.981 54 S HN 0.534 nan 8.310 nan 0.000 0.466 55 I N 3.785 124.379 120.570 0.041 0.000 2.294 55 I HA 0.225 4.393 4.170 -0.002 0.000 0.295 55 I C -0.421 175.700 176.117 0.006 0.000 1.098 55 I CA -0.364 60.986 61.300 0.083 0.000 1.277 55 I CB 0.099 38.196 38.000 0.162 0.000 1.434 55 I HN 0.546 nan 8.210 nan 0.000 0.498 56 D N 8.129 128.506 120.400 -0.038 0.000 2.437 56 D HA 0.264 4.903 4.640 -0.002 0.000 0.259 56 D C -1.595 174.672 176.300 -0.054 0.000 1.118 56 D CA -1.942 52.030 54.000 -0.046 0.000 1.017 56 D CB 0.477 41.237 40.800 -0.066 0.000 1.120 56 D HN 0.166 nan 8.370 nan 0.000 0.541 57 P HA -0.036 nan 4.420 nan 0.000 0.231 57 P C 0.446 177.681 177.300 -0.108 0.000 1.158 57 P CA 0.774 63.821 63.100 -0.088 0.000 0.763 57 P CB 0.285 31.947 31.700 -0.063 0.000 0.805 58 N N -1.170 117.479 118.700 -0.086 0.000 2.142 58 N HA -0.065 4.674 4.740 -0.002 0.000 0.186 58 N C 0.428 175.884 175.510 -0.091 0.000 1.023 58 N CA 0.983 53.983 53.050 -0.084 0.000 0.852 58 N CB -1.570 36.873 38.487 -0.073 0.000 0.998 58 N HN 0.029 nan 8.380 nan 0.000 0.424 59 T N 3.096 117.603 114.554 -0.079 0.000 2.666 59 T HA -0.059 4.289 4.350 -0.002 0.000 0.265 59 T C 0.071 174.725 174.700 -0.077 0.000 1.009 59 T CA 0.311 62.399 62.100 -0.019 0.000 1.238 59 T CB -0.300 68.641 68.868 0.122 0.000 0.969 59 T HN 0.107 nan 8.240 nan 0.000 0.515 60 D N 1.937 122.310 120.400 -0.045 0.000 2.192 60 D HA -0.011 4.627 4.640 -0.002 0.000 0.238 60 D C 0.903 177.144 176.300 -0.099 0.000 1.348 60 D CA 0.055 54.002 54.000 -0.087 0.000 0.938 60 D CB 0.326 41.145 40.800 0.033 0.000 1.256 60 D HN 0.709 nan 8.370 nan 0.000 0.529 61 W N -0.451 120.882 121.300 0.055 0.000 3.256 61 W HA 0.102 4.760 4.660 -0.002 0.000 0.269 61 W C 1.495 178.062 176.519 0.080 0.000 1.310 61 W CA -0.371 57.006 57.345 0.053 0.000 1.673 61 W CB -0.049 29.420 29.460 0.016 0.000 1.115 61 W HN 0.162 nan 8.180 nan 0.000 0.686 62 N N 0.295 119.145 118.700 0.250 0.000 2.409 62 N HA 0.023 4.762 4.740 -0.002 0.000 0.174 62 N C 1.700 177.350 175.510 0.233 0.000 1.037 62 N CA 1.224 54.405 53.050 0.218 0.000 0.898 62 N CB -0.409 38.166 38.487 0.146 0.000 1.010 62 N HN 0.114 nan 8.380 nan 0.000 0.445 63 A N 0.552 123.500 122.820 0.213 0.000 2.132 63 A HA 0.180 4.499 4.320 -0.002 0.000 0.213 63 A C 1.850 179.539 177.584 0.174 0.000 1.154 63 A CA 0.075 52.276 52.037 0.273 0.000 0.753 63 A CB -0.116 19.103 19.000 0.364 0.000 0.826 63 A HN 0.228 nan 8.150 nan 0.000 0.469 64 I N -1.924 118.724 120.570 0.130 0.000 3.603 64 I HA 0.120 4.288 4.170 -0.002 0.000 0.297 64 I C 1.387 177.556 176.117 0.087 0.000 1.269 64 I CA 0.703 62.019 61.300 0.027 0.000 1.361 64 I CB -0.048 37.995 38.000 0.072 0.000 1.063 64 I HN 0.350 nan 8.210 nan 0.000 0.448 65 F N 1.203 121.173 119.950 0.034 0.000 2.765 65 F HA 0.046 4.572 4.527 -0.002 0.000 0.302 65 F C 2.152 177.949 175.800 -0.004 0.000 1.111 65 F CA 0.828 58.842 58.000 0.024 0.000 1.359 65 F CB 0.130 39.163 39.000 0.055 0.000 1.097 65 F HN 0.095 nan 8.300 nan 0.000 0.577 66 S N -0.975 114.709 115.700 -0.027 0.000 2.517 66 S HA 0.135 4.604 4.470 -0.002 0.000 0.214 66 S C 1.590 176.079 174.600 -0.186 0.000 0.991 66 S CA 0.067 58.207 58.200 -0.101 0.000 0.906 66 S CB -0.343 62.875 63.200 0.030 0.000 0.789 66 S HN 0.407 nan 8.310 nan 0.000 0.513 67 L N 0.236 121.320 121.223 -0.231 0.000 2.253 67 L HA 0.166 4.505 4.340 -0.002 0.000 0.205 67 L C 2.253 178.984 176.870 -0.232 0.000 1.078 67 L CA 0.415 55.079 54.840 -0.293 0.000 0.805 67 L CB -0.464 41.331 42.059 -0.441 0.000 0.963 67 L HN 0.376 nan 8.230 nan 0.000 0.459 68 C N -0.296 118.871 119.300 -0.222 0.000 2.464 68 C HA -0.078 4.381 4.460 -0.002 0.000 0.278 68 C C 2.724 177.580 174.990 -0.223 0.000 1.375 68 C CA 0.561 59.466 59.018 -0.189 0.000 1.761 68 C CB -0.294 27.356 27.740 -0.150 0.000 1.944 68 C HN 0.545 nan 8.230 nan 0.000 0.509 69 Q N 1.818 121.421 119.800 -0.330 0.000 2.311 69 Q HA 0.094 4.433 4.340 -0.002 0.000 0.203 69 Q C 1.932 177.813 176.000 -0.200 0.000 0.954 69 Q CA 1.807 57.425 55.803 -0.308 0.000 0.885 69 Q CB -0.452 28.023 28.738 -0.437 0.000 0.963 69 Q HN 0.512 nan 8.270 nan 0.000 0.471 70 A N 1.248 123.951 122.820 -0.195 0.000 2.024 70 A HA -0.059 4.259 4.320 -0.002 0.000 0.220 70 A C 1.311 178.817 177.584 -0.129 0.000 1.164 70 A CA 1.411 53.338 52.037 -0.184 0.000 0.643 70 A CB -0.815 18.059 19.000 -0.211 0.000 0.806 70 A HN 0.652 nan 8.150 nan 0.000 0.451 71 M N -1.191 118.371 119.600 -0.065 0.000 2.055 71 M HA 0.646 5.124 4.480 -0.002 0.000 0.346 71 M C -0.742 175.572 176.300 0.024 0.000 1.074 71 M CA -0.085 55.241 55.300 0.044 0.000 1.009 71 M CB 1.182 33.911 32.600 0.215 0.000 1.423 71 M HN -0.034 nan 8.290 nan 0.000 0.410 72 S N 4.229 119.885 115.700 -0.073 0.000 2.571 72 S HA 0.742 5.211 4.470 -0.002 0.000 0.284 72 S C -0.961 173.540 174.600 -0.165 0.000 1.128 72 S CA -0.652 57.481 58.200 -0.112 0.000 0.970 72 S CB 1.193 64.338 63.200 -0.091 0.000 1.039 72 S HN 0.715 nan 8.310 nan 0.000 0.485 73 L N 4.893 126.004 121.223 -0.188 0.000 2.357 73 L HA 0.591 4.929 4.340 -0.002 0.000 0.273 73 L C -0.104 176.792 176.870 0.043 0.000 1.080 73 L CA -0.445 54.321 54.840 -0.124 0.000 0.803 73 L CB 0.201 42.152 42.059 -0.180 0.000 1.174 73 L HN 0.662 nan 8.230 nan 0.000 0.443 74 F N 0.197 120.080 119.950 -0.112 0.000 2.361 74 F HA 0.870 5.395 4.527 -0.002 0.000 0.364 74 F C 0.103 175.837 175.800 -0.109 0.000 1.120 74 F CA -1.013 56.914 58.000 -0.122 0.000 1.102 74 F CB 0.600 39.543 39.000 -0.096 0.000 1.183 74 F HN 0.496 nan 8.300 nan 0.000 0.476 75 A N 3.152 125.875 122.820 -0.161 0.000 2.317 75 A HA 0.592 4.911 4.320 -0.002 0.000 0.327 75 A C 0.077 177.582 177.584 -0.132 0.000 1.178 75 A CA -0.669 51.253 52.037 -0.191 0.000 0.817 75 A CB 0.534 19.441 19.000 -0.155 0.000 1.189 75 A HN 1.013 nan 8.150 nan 0.000 0.489 76 S N 2.942 118.568 115.700 -0.123 0.000 2.626 76 S HA 0.063 4.532 4.470 -0.002 0.000 0.303 76 S C 0.248 174.721 174.600 -0.211 0.000 1.256 76 S CA -0.141 57.982 58.200 -0.127 0.000 1.069 76 S CB -0.100 63.050 63.200 -0.083 0.000 0.807 76 S HN 0.660 nan 8.310 nan 0.000 0.500 77 R N 2.848 123.112 120.500 -0.394 0.000 2.481 77 R HA -0.047 4.292 4.340 -0.002 0.000 0.291 77 R C 0.243 176.257 176.300 -0.476 0.000 0.934 77 R CA 0.651 56.291 56.100 -0.766 0.000 1.116 77 R CB -0.170 28.976 30.300 -1.923 0.000 0.895 77 R HN 0.773 nan 8.270 nan 0.000 0.410 78 Q N 1.141 120.837 119.800 -0.173 0.000 2.337 78 Q HA 0.333 4.672 4.340 -0.002 0.000 0.270 78 Q C -1.072 175.057 176.000 0.215 0.000 1.043 78 Q CA -0.865 54.971 55.803 0.056 0.000 0.794 78 Q CB 2.172 30.989 28.738 0.132 0.000 1.281 78 Q HN 0.310 nan 8.270 nan 0.000 0.446 79 T N 3.200 117.822 114.554 0.114 0.000 2.738 79 T HA 0.309 4.658 4.350 -0.002 0.000 0.298 79 T C -0.672 174.136 174.700 0.181 0.000 0.962 79 T CA -0.510 61.677 62.100 0.146 0.000 0.972 79 T CB 0.282 69.194 68.868 0.073 0.000 0.928 79 T HN 0.416 nan 8.240 nan 0.000 0.474 80 L N 5.600 126.927 121.223 0.173 0.000 2.276 80 L HA 0.674 5.013 4.340 -0.002 0.000 0.286 80 L C -0.837 176.117 176.870 0.140 0.000 1.061 80 L CA -0.860 54.075 54.840 0.157 0.000 0.807 80 L CB 0.692 42.801 42.059 0.082 0.000 1.177 80 L HN 0.527 nan 8.230 nan 0.000 0.429 81 L N 6.336 127.655 121.223 0.161 0.000 2.329 81 L HA 0.669 5.007 4.340 -0.002 0.000 0.279 81 L C -1.556 175.411 176.870 0.161 0.000 1.014 81 L CA -0.236 54.694 54.840 0.148 0.000 0.814 81 L CB 1.525 43.671 42.059 0.144 0.000 1.257 81 L HN 0.603 nan 8.230 nan 0.000 0.424 82 L N 6.206 127.515 121.223 0.142 0.000 2.372 82 L HA 0.489 4.828 4.340 -0.002 0.000 0.273 82 L C -0.722 176.232 176.870 0.141 0.000 0.989 82 L CA -0.443 54.494 54.840 0.162 0.000 0.841 82 L CB 1.559 43.684 42.059 0.110 0.000 1.225 82 L HN 0.546 nan 8.230 nan 0.000 0.414 83 L N 3.416 124.724 121.223 0.142 0.000 2.399 83 L HA 0.483 4.821 4.340 -0.002 0.000 0.266 83 L C -0.367 176.552 176.870 0.082 0.000 1.114 83 L CA -0.721 54.175 54.840 0.092 0.000 0.804 83 L CB 1.428 43.522 42.059 0.059 0.000 1.146 83 L HN 0.378 nan 8.230 nan 0.000 0.451 84 L N 2.457 123.719 121.223 0.065 0.000 2.352 84 L HA 0.544 4.883 4.340 -0.002 0.000 0.269 84 L C -2.056 174.835 176.870 0.036 0.000 1.034 84 L CA -1.305 53.569 54.840 0.057 0.000 0.806 84 L CB 0.973 43.073 42.059 0.069 0.000 1.244 84 L HN 0.379 nan 8.230 nan 0.000 0.447 85 P HA 0.171 nan 4.420 nan 0.000 0.274 85 P C 0.181 177.497 177.300 0.026 0.000 1.246 85 P CA -0.469 62.641 63.100 0.018 0.000 0.795 85 P CB 0.621 32.327 31.700 0.010 0.000 1.006 86 E N 0.886 121.100 120.200 0.022 0.000 2.097 86 E HA -0.202 4.147 4.350 -0.002 0.000 0.196 86 E C 1.264 177.885 176.600 0.035 0.000 1.000 86 E CA 1.558 57.976 56.400 0.029 0.000 0.804 86 E CB -0.616 29.101 29.700 0.028 0.000 0.740 86 E HN 0.401 nan 8.360 nan 0.000 0.454 87 N N -0.017 118.702 118.700 0.033 0.000 2.453 87 N HA -0.029 4.709 4.740 -0.002 0.000 0.183 87 N C 1.112 176.648 175.510 0.043 0.000 1.041 87 N CA 1.049 54.121 53.050 0.037 0.000 0.900 87 N CB 0.157 38.663 38.487 0.032 0.000 0.961 87 N HN 0.284 nan 8.380 nan 0.000 0.443 88 G N 0.012 108.839 108.800 0.047 0.000 2.481 88 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.230 88 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.230 88 G C -2.597 172.343 174.900 0.067 0.000 1.210 88 G CA -0.597 44.540 45.100 0.062 0.000 0.936 88 G HN 0.140 nan 8.290 nan 0.000 0.583 89 P HA 0.302 nan 4.420 nan 0.000 0.273 89 P C -0.214 177.136 177.300 0.084 0.000 1.428 89 P CA -0.367 62.796 63.100 0.104 0.000 0.995 89 P CB -0.118 31.734 31.700 0.254 0.000 1.286 90 N N 1.808 120.532 118.700 0.041 0.000 2.399 90 N HA 0.151 4.890 4.740 -0.002 0.000 0.250 90 N C 1.284 176.822 175.510 0.046 0.000 1.272 90 N CA -0.349 52.724 53.050 0.039 0.000 0.928 90 N CB 0.078 38.575 38.487 0.016 0.000 1.158 90 N HN 0.140 nan 8.380 nan 0.000 0.463 91 A N 0.443 123.299 122.820 0.060 0.000 1.986 91 A HA -0.139 4.180 4.320 -0.002 0.000 0.220 91 A C 2.148 179.785 177.584 0.087 0.000 1.171 91 A CA 2.249 54.334 52.037 0.080 0.000 0.640 91 A CB -1.495 17.554 19.000 0.082 0.000 0.811 91 A HN 0.906 nan 8.150 nan 0.000 0.451 92 A N -0.498 122.354 122.820 0.053 0.000 1.898 92 A HA 0.058 4.377 4.320 -0.002 0.000 0.216 92 A C 1.927 179.497 177.584 -0.024 0.000 1.181 92 A CA 1.527 53.584 52.037 0.033 0.000 0.620 92 A CB -0.379 18.555 19.000 -0.109 0.000 0.819 92 A HN 0.523 nan 8.150 nan 0.000 0.442 93 I N -1.073 119.459 120.570 -0.064 0.000 3.941 93 I HA 0.046 4.214 4.170 -0.002 0.000 0.321 93 I C 1.667 177.684 176.117 -0.167 0.000 1.284 93 I CA 0.066 61.303 61.300 -0.105 0.000 1.226 93 I CB -0.081 37.857 38.000 -0.103 0.000 1.045 93 I HN 0.141 nan 8.210 nan 0.000 0.420 94 N N 1.511 120.148 118.700 -0.106 0.000 2.381 94 N HA -0.137 4.601 4.740 -0.002 0.000 0.182 94 N C 1.599 176.928 175.510 -0.301 0.000 1.025 94 N CA 1.280 54.228 53.050 -0.170 0.000 0.888 94 N CB 0.183 38.750 38.487 0.134 0.000 0.965 94 N HN 0.430 nan 8.380 nan 0.000 0.438 95 E N -0.431 119.706 120.200 -0.105 0.000 2.166 95 E HA 0.009 4.357 4.350 -0.002 0.000 0.192 95 E C 1.686 178.266 176.600 -0.034 0.000 0.967 95 E CA 0.208 56.595 56.400 -0.021 0.000 0.840 95 E CB 0.053 29.825 29.700 0.120 0.000 0.795 95 E HN 0.429 nan 8.360 nan 0.000 0.470 96 Q N 0.769 120.561 119.800 -0.013 0.000 2.124 96 Q HA -0.150 4.188 4.340 -0.002 0.000 0.202 96 Q C 2.356 178.270 176.000 -0.144 0.000 0.977 96 Q CA 1.049 56.847 55.803 -0.009 0.000 0.850 96 Q CB -0.139 28.593 28.738 -0.011 0.000 0.901 96 Q HN 0.295 nan 8.270 nan 0.000 0.429 97 L N 0.364 121.385 121.223 -0.337 0.000 1.970 97 L HA -0.253 4.086 4.340 -0.002 0.000 0.212 97 L C 2.422 179.112 176.870 -0.301 0.000 1.071 97 L CA 1.158 55.703 54.840 -0.492 0.000 0.751 97 L CB -0.834 40.493 42.059 -1.218 0.000 0.889 97 L HN 0.241 nan 8.230 nan 0.000 0.432 98 L N -0.255 120.788 121.223 -0.301 0.000 2.082 98 L HA -0.335 4.003 4.340 -0.002 0.000 0.223 98 L C 2.642 179.518 176.870 0.010 0.000 1.086 98 L CA 2.165 57.004 54.840 -0.001 0.000 0.793 98 L CB -1.200 40.887 42.059 0.046 0.000 0.896 98 L HN 0.375 nan 8.230 nan 0.000 0.441 99 T N -0.421 114.118 114.554 -0.025 0.000 2.849 99 T HA -0.147 4.202 4.350 -0.002 0.000 0.270 99 T C 1.812 176.498 174.700 -0.023 0.000 1.066 99 T CA 1.223 63.318 62.100 -0.008 0.000 1.130 99 T CB -0.174 68.695 68.868 0.001 0.000 0.864 99 T HN 0.265 nan 8.240 nan 0.000 0.481 100 L N 1.138 122.335 121.223 -0.043 0.000 2.307 100 L HA 0.033 4.372 4.340 -0.002 0.000 0.211 100 L C 3.037 179.888 176.870 -0.031 0.000 1.099 100 L CA 1.099 55.907 54.840 -0.053 0.000 0.816 100 L CB -0.971 41.044 42.059 -0.073 0.000 0.952 100 L HN 0.371 nan 8.230 nan 0.000 0.455 101 T N -2.596 111.968 114.554 0.016 0.000 2.822 101 T HA -0.148 4.201 4.350 -0.002 0.000 0.270 101 T C 1.754 176.455 174.700 0.003 0.000 1.064 101 T CA 1.412 63.539 62.100 0.045 0.000 1.131 101 T CB -0.524 68.424 68.868 0.133 0.000 0.858 101 T HN 0.396 nan 8.240 nan 0.000 0.483 102 G N 0.736 109.532 108.800 -0.007 0.000 2.595 102 G HA2 0.288 4.247 3.960 -0.002 0.000 0.213 102 G HA3 0.288 4.247 3.960 -0.002 0.000 0.213 102 G C 0.675 175.541 174.900 -0.056 0.000 1.141 102 G CA -0.408 44.681 45.100 -0.018 0.000 0.806 102 G HN 0.540 nan 8.290 nan 0.000 0.530 103 L N 1.905 123.075 121.223 -0.088 0.000 2.415 103 L HA 0.360 4.699 4.340 -0.002 0.000 0.269 103 L C -0.781 175.878 176.870 -0.353 0.000 1.244 103 L CA -0.036 54.696 54.840 -0.181 0.000 1.113 103 L CB 0.149 42.126 42.059 -0.137 0.000 1.352 103 L HN 0.052 nan 8.230 nan 0.000 0.433 104 L N 2.720 123.729 121.223 -0.356 0.000 2.427 104 L HA 0.386 4.724 4.340 -0.002 0.000 0.264 104 L C -0.289 176.422 176.870 -0.264 0.000 0.989 104 L CA -0.551 54.100 54.840 -0.315 0.000 0.865 104 L CB 0.884 42.859 42.059 -0.141 0.000 1.209 104 L HN 0.484 nan 8.230 nan 0.000 0.430 105 H N -0.299 118.780 119.070 0.016 0.000 2.585 105 H HA 0.306 4.861 4.556 -0.002 0.000 0.338 105 H C -0.173 175.183 175.328 0.048 0.000 1.295 105 H CA -0.990 55.071 56.048 0.022 0.000 1.356 105 H CB 1.443 31.213 29.762 0.013 0.000 1.736 105 H HN 0.305 nan 8.280 nan 0.000 0.629 106 D N -0.496 120.019 120.400 0.192 0.000 2.348 106 D HA -0.050 4.589 4.640 -0.002 0.000 0.211 106 D C 0.618 177.024 176.300 0.177 0.000 0.998 106 D CA 0.538 54.642 54.000 0.174 0.000 0.873 106 D CB 0.069 40.943 40.800 0.123 0.000 0.925 106 D HN 0.450 nan 8.370 nan 0.000 0.524 107 D N -0.478 120.000 120.400 0.130 0.000 2.249 107 D HA 0.000 4.639 4.640 -0.002 0.000 0.205 107 D C 0.473 176.807 176.300 0.057 0.000 0.962 107 D CA 0.360 54.346 54.000 -0.024 0.000 0.860 107 D CB 0.831 41.593 40.800 -0.064 0.000 0.955 107 D HN 0.148 nan 8.370 nan 0.000 0.505 108 L N 1.517 122.900 121.223 0.266 0.000 2.325 108 L HA 0.334 4.673 4.340 -0.002 0.000 0.281 108 L C -0.851 176.167 176.870 0.247 0.000 1.004 108 L CA -0.746 54.246 54.840 0.254 0.000 0.823 108 L CB 2.091 44.291 42.059 0.234 0.000 1.236 108 L HN -0.069 nan 8.230 nan 0.000 0.415 109 L N 5.285 126.698 121.223 0.316 0.000 2.298 109 L HA 0.456 4.795 4.340 -0.002 0.000 0.284 109 L C -0.516 176.431 176.870 0.129 0.000 1.013 109 L CA -0.403 54.556 54.840 0.198 0.000 0.824 109 L CB 1.606 43.734 42.059 0.116 0.000 1.221 109 L HN 0.465 nan 8.230 nan 0.000 0.418 110 L N 6.480 127.748 121.223 0.074 0.000 2.305 110 L HA 0.574 4.913 4.340 -0.002 0.000 0.281 110 L C -0.905 176.039 176.870 0.123 0.000 1.085 110 L CA 0.557 55.439 54.840 0.071 0.000 0.813 110 L CB 0.494 42.566 42.059 0.022 0.000 1.157 110 L HN 0.572 nan 8.230 nan 0.000 0.436 111 I N 5.242 125.892 120.570 0.135 0.000 2.582 111 I HA 0.501 4.670 4.170 -0.002 0.000 0.292 111 I C -1.237 174.961 176.117 0.136 0.000 1.066 111 I CA -0.803 60.592 61.300 0.159 0.000 1.053 111 I CB 2.350 40.439 38.000 0.147 0.000 1.241 111 I HN 0.308 nan 8.210 nan 0.000 0.421 112 V N 6.038 126.039 119.914 0.145 0.000 2.623 112 V HA 0.507 4.625 4.120 -0.002 0.000 0.304 112 V C -0.499 175.674 176.094 0.131 0.000 1.054 112 V CA -0.695 61.689 62.300 0.140 0.000 0.882 112 V CB 2.138 34.061 31.823 0.167 0.000 1.002 112 V HN 0.716 nan 8.190 nan 0.000 0.424 113 R N 2.894 123.461 120.500 0.111 0.000 2.439 113 R HA 0.795 5.133 4.340 -0.002 0.000 0.310 113 R C -0.185 176.165 176.300 0.083 0.000 0.955 113 R CA 0.038 56.192 56.100 0.091 0.000 0.853 113 R CB 1.780 32.123 30.300 0.070 0.000 1.171 113 R HN 0.995 nan 8.270 nan 0.000 0.449 114 G N 2.211 111.059 108.800 0.081 0.000 2.488 114 G HA2 0.145 4.103 3.960 -0.002 0.000 0.301 114 G HA3 0.145 4.103 3.960 -0.002 0.000 0.301 114 G C -1.259 173.678 174.900 0.062 0.000 1.339 114 G CA -0.889 44.253 45.100 0.070 0.000 0.803 114 G HN 0.532 nan 8.290 nan 0.000 0.482 115 N N 0.146 118.878 118.700 0.054 0.000 2.267 115 N HA 0.231 4.970 4.740 -0.002 0.000 0.269 115 N C 0.471 176.013 175.510 0.053 0.000 1.287 115 N CA -0.035 53.043 53.050 0.047 0.000 0.916 115 N CB 0.026 38.539 38.487 0.043 0.000 1.052 115 N HN 0.772 nan 8.380 nan 0.000 0.496 116 K N 0.195 120.622 120.400 0.045 0.000 2.144 116 K HA 0.446 4.764 4.320 -0.002 0.000 0.270 116 K C -0.589 176.027 176.600 0.026 0.000 1.005 116 K CA -0.498 55.813 56.287 0.039 0.000 0.932 116 K CB 0.448 32.971 32.500 0.039 0.000 1.021 116 K HN 0.333 nan 8.250 nan 0.000 0.462 117 L N 1.243 122.464 121.223 -0.003 0.000 2.360 117 L HA 0.298 4.636 4.340 -0.002 0.000 0.271 117 L C 0.483 177.332 176.870 -0.034 0.000 1.057 117 L CA -1.113 53.711 54.840 -0.027 0.000 0.803 117 L CB 1.481 43.483 42.059 -0.095 0.000 1.207 117 L HN 0.858 nan 8.230 nan 0.000 0.445 118 S N 0.594 116.282 115.700 -0.019 0.000 2.568 118 S HA 0.096 4.564 4.470 -0.002 0.000 0.282 118 S C 0.916 175.482 174.600 -0.057 0.000 1.338 118 S CA -0.354 57.835 58.200 -0.018 0.000 1.045 118 S CB 0.712 63.912 63.200 -0.001 0.000 0.873 118 S HN 0.729 nan 8.310 nan 0.000 0.516 119 K N 2.425 122.793 120.400 -0.052 0.000 2.127 119 K HA -0.181 4.137 4.320 -0.002 0.000 0.208 119 K C 2.336 178.879 176.600 -0.095 0.000 1.047 119 K CA 1.676 57.918 56.287 -0.076 0.000 0.927 119 K CB -0.614 31.855 32.500 -0.051 0.000 0.716 119 K HN 0.798 nan 8.250 nan 0.000 0.450 120 A N 1.075 123.856 122.820 -0.065 0.000 1.968 120 A HA -0.156 4.162 4.320 -0.002 0.000 0.217 120 A C 2.023 179.567 177.584 -0.067 0.000 1.169 120 A CA 0.970 52.974 52.037 -0.055 0.000 0.638 120 A CB -0.199 18.787 19.000 -0.022 0.000 0.812 120 A HN 0.201 nan 8.150 nan 0.000 0.446 121 Q N 0.263 120.026 119.800 -0.063 0.000 2.061 121 Q HA -0.237 4.102 4.340 -0.002 0.000 0.204 121 Q C 1.842 177.705 176.000 -0.228 0.000 0.984 121 Q CA 1.900 57.673 55.803 -0.049 0.000 0.846 121 Q CB -0.495 28.230 28.738 -0.022 0.000 0.902 121 Q HN 0.819 nan 8.270 nan 0.000 0.421 122 E N 1.036 121.015 120.200 -0.369 0.000 2.033 122 E HA -0.167 4.182 4.350 -0.002 0.000 0.199 122 E C 1.444 177.683 176.600 -0.601 0.000 1.011 122 E CA 1.135 57.089 56.400 -0.743 0.000 0.815 122 E CB -0.166 29.231 29.700 -0.505 0.000 0.755 122 E HN 0.303 nan 8.360 nan 0.000 0.451 123 N N 0.554 119.084 118.700 -0.285 0.000 2.501 123 N HA 0.055 4.794 4.740 -0.002 0.000 0.195 123 N C -0.683 174.721 175.510 -0.177 0.000 1.213 123 N CA 0.268 53.220 53.050 -0.163 0.000 0.864 123 N CB 0.006 38.441 38.487 -0.088 0.000 0.999 123 N HN 0.098 nan 8.380 nan 0.000 0.454 124 A N 0.418 123.073 122.820 -0.275 0.000 2.491 124 A HA 0.453 4.772 4.320 -0.002 0.000 0.261 124 A C 1.618 178.965 177.584 -0.395 0.000 1.101 124 A CA 0.233 52.136 52.037 -0.223 0.000 0.772 124 A CB 0.061 19.057 19.000 -0.006 0.000 1.043 124 A HN 0.303 nan 8.150 nan 0.000 0.501 125 A N 4.685 127.443 122.820 -0.104 0.000 1.883 125 A HA -0.304 4.014 4.320 -0.002 0.000 0.232 125 A C 2.016 179.557 177.584 -0.072 0.000 1.671 125 A CA 2.681 54.697 52.037 -0.035 0.000 0.748 125 A CB -1.713 17.337 19.000 0.083 0.000 0.850 125 A HN 1.562 nan 8.150 nan 0.000 0.488 126 W N -1.733 119.622 121.300 0.092 0.000 2.290 126 W HA -0.273 4.386 4.660 -0.002 0.000 0.311 126 W C 1.977 178.559 176.519 0.105 0.000 1.238 126 W CA 1.385 58.780 57.345 0.084 0.000 1.255 126 W CB -1.597 27.915 29.460 0.087 0.000 1.145 126 W HN 0.379 nan 8.180 nan 0.000 0.506 127 F N 2.985 122.360 119.950 -0.958 0.000 2.102 127 F HA -0.177 4.348 4.527 -0.002 0.000 0.298 127 F C 2.543 178.142 175.800 -0.334 0.000 1.105 127 F CA 3.249 60.752 58.000 -0.828 0.000 1.239 127 F CB -0.636 37.594 39.000 -1.284 0.000 0.991 127 F HN -0.236 nan 8.300 nan 0.000 0.474 128 T N -0.003 114.456 114.554 -0.158 0.000 3.055 128 T HA 0.073 4.421 4.350 -0.002 0.000 0.265 128 T C 1.998 176.634 174.700 -0.106 0.000 1.111 128 T CA 0.778 62.811 62.100 -0.111 0.000 1.118 128 T CB -0.400 68.445 68.868 -0.038 0.000 0.909 128 T HN 0.334 nan 8.240 nan 0.000 0.501 129 A N 1.155 123.930 122.820 -0.075 0.000 1.975 129 A HA 0.265 4.584 4.320 -0.002 0.000 0.215 129 A C 2.158 179.705 177.584 -0.060 0.000 1.170 129 A CA 0.462 52.475 52.037 -0.039 0.000 0.656 129 A CB -0.568 18.441 19.000 0.014 0.000 0.821 129 A HN 0.432 nan 8.150 nan 0.000 0.449 130 L N -0.471 120.702 121.223 -0.084 0.000 2.042 130 L HA -0.225 4.113 4.340 -0.002 0.000 0.210 130 L C 3.026 179.787 176.870 -0.183 0.000 1.076 130 L CA 0.916 55.683 54.840 -0.121 0.000 0.749 130 L CB -0.744 41.227 42.059 -0.148 0.000 0.893 130 L HN 0.445 nan 8.230 nan 0.000 0.432 131 A N 0.821 123.492 122.820 -0.247 0.000 1.883 131 A HA -0.422 3.896 4.320 -0.002 0.000 0.232 131 A C 2.096 179.581 177.584 -0.165 0.000 1.671 131 A CA 2.896 54.785 52.037 -0.246 0.000 0.748 131 A CB -1.167 17.726 19.000 -0.179 0.000 0.850 131 A HN 0.519 nan 8.150 nan 0.000 0.488 132 N N -0.713 117.919 118.700 -0.114 0.000 2.309 132 N HA -0.084 4.655 4.740 -0.002 0.000 0.182 132 N C 1.817 177.272 175.510 -0.093 0.000 1.018 132 N CA 1.324 54.323 53.050 -0.086 0.000 0.876 132 N CB -0.320 38.131 38.487 -0.060 0.000 0.972 132 N HN 0.615 nan 8.380 nan 0.000 0.434 133 R N -0.182 120.252 120.500 -0.110 0.000 2.090 133 R HA 0.057 4.395 4.340 -0.002 0.000 0.228 133 R C 0.615 176.808 176.300 -0.178 0.000 1.110 133 R CA 0.611 56.636 56.100 -0.126 0.000 0.973 133 R CB -0.168 30.061 30.300 -0.119 0.000 0.869 133 R HN 0.189 nan 8.270 nan 0.000 0.440 134 S N 0.396 115.981 115.700 -0.192 0.000 2.562 134 S HA 0.393 4.861 4.470 -0.002 0.000 0.275 134 S C 0.058 174.566 174.600 -0.154 0.000 1.281 134 S CA -0.931 57.136 58.200 -0.222 0.000 1.045 134 S CB 2.157 65.214 63.200 -0.237 0.000 0.962 134 S HN -0.140 nan 8.310 nan 0.000 0.503 135 V N 2.989 122.832 119.914 -0.118 0.000 2.472 135 V HA 0.500 4.618 4.120 -0.002 0.000 0.290 135 V C -0.053 176.117 176.094 0.125 0.000 1.037 135 V CA -0.551 61.791 62.300 0.069 0.000 0.908 135 V CB 1.458 33.464 31.823 0.305 0.000 0.985 135 V HN 0.964 nan 8.190 nan 0.000 0.454 136 Q N 3.353 123.216 119.800 0.105 0.000 2.321 136 Q HA 0.616 4.955 4.340 -0.002 0.000 0.270 136 Q C -1.902 174.176 176.000 0.131 0.000 1.032 136 Q CA -0.454 55.427 55.803 0.129 0.000 0.784 136 Q CB 2.351 31.166 28.738 0.129 0.000 1.264 136 Q HN 0.571 nan 8.270 nan 0.000 0.448 137 V N 2.639 122.638 119.914 0.143 0.000 2.483 137 V HA 0.396 4.514 4.120 -0.002 0.000 0.295 137 V C -0.014 176.174 176.094 0.155 0.000 1.035 137 V CA -0.619 61.766 62.300 0.142 0.000 0.896 137 V CB 1.800 33.693 31.823 0.117 0.000 0.986 137 V HN 0.793 nan 8.190 nan 0.000 0.447 138 T N 3.318 117.996 114.554 0.207 0.000 2.728 138 T HA 0.186 4.534 4.350 -0.002 0.000 0.296 138 T C 0.268 175.033 174.700 0.108 0.000 0.940 138 T CA -0.149 62.064 62.100 0.188 0.000 1.013 138 T CB 0.119 69.172 68.868 0.308 0.000 0.912 138 T HN 0.825 nan 8.240 nan 0.000 0.484 139 C N 4.542 123.875 119.300 0.055 0.000 2.557 139 C HA 0.263 4.721 4.460 -0.002 0.000 0.281 139 C C 0.622 175.588 174.990 -0.040 0.000 1.490 139 C CA -0.977 58.042 59.018 0.002 0.000 1.771 139 C CB -1.152 26.597 27.740 0.015 0.000 2.887 139 C HN 0.693 nan 8.230 nan 0.000 0.527 140 Q N 1.957 121.728 119.800 -0.050 0.000 2.293 140 Q HA 0.202 4.541 4.340 -0.002 0.000 0.263 140 Q C 0.526 176.443 176.000 -0.139 0.000 1.002 140 Q CA 0.517 56.279 55.803 -0.069 0.000 0.910 140 Q CB 0.770 29.480 28.738 -0.047 0.000 1.185 140 Q HN 0.488 nan 8.270 nan 0.000 0.401 141 T N 4.452 118.923 114.554 -0.139 0.000 2.856 141 T HA 0.108 4.457 4.350 -0.002 0.000 0.329 141 T C -2.055 172.526 174.700 -0.198 0.000 1.094 141 T CA -0.632 61.344 62.100 -0.206 0.000 1.112 141 T CB -0.239 68.543 68.868 -0.142 0.000 1.009 141 T HN 0.372 nan 8.240 nan 0.000 0.550 142 P HA 0.374 nan 4.420 nan 0.000 0.282 142 P C -0.145 177.121 177.300 -0.057 0.000 1.249 142 P CA -0.543 62.459 63.100 -0.164 0.000 0.806 142 P CB 0.669 32.252 31.700 -0.194 0.000 0.984 143 E N 1.064 121.261 120.200 -0.006 0.000 2.250 143 E HA 0.076 4.425 4.350 -0.002 0.000 0.265 143 E C 1.145 177.789 176.600 0.073 0.000 1.033 143 E CA -0.621 55.815 56.400 0.059 0.000 0.888 143 E CB 0.540 30.267 29.700 0.044 0.000 1.151 143 E HN 0.449 nan 8.360 nan 0.000 0.412 144 Q N 0.923 120.794 119.800 0.118 0.000 2.294 144 Q HA -0.334 4.005 4.340 -0.002 0.000 0.215 144 Q C 1.416 177.472 176.000 0.092 0.000 1.000 144 Q CA 2.410 58.287 55.803 0.123 0.000 0.916 144 Q CB 0.025 28.847 28.738 0.140 0.000 0.932 144 Q HN 0.576 nan 8.270 nan 0.000 0.420 145 A N 0.160 123.021 122.820 0.068 0.000 1.850 145 A HA -0.164 4.155 4.320 -0.002 0.000 0.212 145 A C 1.809 179.428 177.584 0.059 0.000 1.208 145 A CA 1.210 53.282 52.037 0.057 0.000 0.609 145 A CB -0.412 18.613 19.000 0.040 0.000 0.860 145 A HN 0.538 nan 8.150 nan 0.000 0.448 146 Q N -0.504 119.323 119.800 0.046 0.000 2.437 146 Q HA -0.013 4.325 4.340 -0.002 0.000 0.210 146 Q C 1.752 177.801 176.000 0.081 0.000 0.972 146 Q CA 0.893 56.724 55.803 0.046 0.000 0.903 146 Q CB -0.317 28.424 28.738 0.004 0.000 0.967 146 Q HN 0.550 nan 8.270 nan 0.000 0.486 147 L N 1.245 122.521 121.223 0.089 0.000 1.993 147 L HA -0.028 4.311 4.340 -0.002 0.000 0.206 147 L C -0.919 176.076 176.870 0.208 0.000 1.074 147 L CA 1.676 56.596 54.840 0.134 0.000 0.746 147 L CB -1.009 41.115 42.059 0.109 0.000 0.896 147 L HN -0.008 nan 8.230 nan 0.000 0.435 148 P HA -0.242 nan 4.420 nan 0.000 0.217 148 P C 1.494 178.881 177.300 0.144 0.000 1.151 148 P CA 1.560 64.750 63.100 0.151 0.000 0.849 148 P CB -0.261 31.505 31.700 0.110 0.000 0.787 149 R N -1.245 119.338 120.500 0.138 0.000 2.096 149 R HA -0.197 4.142 4.340 -0.002 0.000 0.240 149 R C 2.187 178.574 176.300 0.144 0.000 1.139 149 R CA 2.071 58.242 56.100 0.119 0.000 0.952 149 R CB -1.181 29.187 30.300 0.113 0.000 0.854 149 R HN 0.262 nan 8.270 nan 0.000 0.436 150 W N 0.836 122.143 121.300 0.013 0.000 2.425 150 W HA -0.130 4.529 4.660 -0.003 0.000 0.277 150 W C 1.693 178.219 176.519 0.011 0.000 1.231 150 W CA 0.937 58.285 57.345 0.006 0.000 1.248 150 W CB 0.014 29.468 29.460 -0.010 0.000 1.117 150 W HN -0.133 nan 8.180 nan 0.000 0.568 151 V N 1.377 121.402 119.914 0.186 0.000 2.244 151 V HA -0.286 3.833 4.120 -0.002 0.000 0.244 151 V C 2.509 178.521 176.094 -0.136 0.000 1.042 151 V CA 2.317 64.617 62.300 0.000 0.000 1.006 151 V CB -1.722 30.194 31.823 0.155 0.000 0.641 151 V HN 0.279 nan 8.190 nan 0.000 0.446 152 A N -0.337 122.453 122.820 -0.051 0.000 2.070 152 A HA -0.005 4.313 4.320 -0.002 0.000 0.220 152 A C 2.315 179.833 177.584 -0.110 0.000 1.159 152 A CA 1.850 53.852 52.037 -0.060 0.000 0.656 152 A CB -0.551 18.441 19.000 -0.013 0.000 0.800 152 A HN 0.568 nan 8.150 nan 0.000 0.453 153 A N -0.111 122.610 122.820 -0.164 0.000 1.874 153 A HA -0.057 4.262 4.320 -0.002 0.000 0.214 153 A C 2.205 179.625 177.584 -0.274 0.000 1.189 153 A CA 1.418 53.343 52.037 -0.186 0.000 0.615 153 A CB -0.398 18.499 19.000 -0.171 0.000 0.830 153 A HN 0.517 nan 8.150 nan 0.000 0.443 154 R N -0.356 119.855 120.500 -0.481 0.000 2.189 154 R HA 0.058 4.397 4.340 -0.002 0.000 0.218 154 R C 2.057 178.186 176.300 -0.286 0.000 1.074 154 R CA 1.142 56.953 56.100 -0.482 0.000 0.991 154 R CB -0.293 29.486 30.300 -0.869 0.000 0.883 154 R HN 0.420 nan 8.270 nan 0.000 0.457 155 A N 1.290 123.973 122.820 -0.228 0.000 1.873 155 A HA -0.124 4.195 4.320 -0.002 0.000 0.215 155 A C 1.852 179.380 177.584 -0.094 0.000 1.186 155 A CA 1.372 53.332 52.037 -0.128 0.000 0.616 155 A CB -0.209 18.738 19.000 -0.088 0.000 0.823 155 A HN 0.307 nan 8.150 nan 0.000 0.442 156 K N -0.494 119.850 120.400 -0.093 0.000 2.365 156 K HA -0.041 4.278 4.320 -0.002 0.000 0.199 156 K C 2.146 178.705 176.600 -0.068 0.000 1.045 156 K CA 0.891 57.138 56.287 -0.067 0.000 0.962 156 K CB -0.030 32.436 32.500 -0.056 0.000 0.759 156 K HN 0.544 nan 8.250 nan 0.000 0.469 157 Q N 0.242 119.986 119.800 -0.094 0.000 2.187 157 Q HA 0.012 4.351 4.340 -0.002 0.000 0.199 157 Q C 1.277 177.237 176.000 -0.066 0.000 0.957 157 Q CA 0.783 56.538 55.803 -0.081 0.000 0.857 157 Q CB 0.273 28.949 28.738 -0.105 0.000 0.929 157 Q HN 0.303 nan 8.270 nan 0.000 0.453 158 L N 1.914 123.094 121.223 -0.072 0.000 2.653 158 L HA -0.014 4.325 4.340 -0.002 0.000 0.232 158 L C 0.129 176.979 176.870 -0.034 0.000 1.169 158 L CA 0.076 54.886 54.840 -0.050 0.000 0.951 158 L CB -0.275 41.751 42.059 -0.054 0.000 1.181 158 L HN 0.325 nan 8.230 nan 0.000 0.460 159 N N -1.124 117.555 118.700 -0.036 0.000 2.588 159 N HA -0.299 4.440 4.740 -0.002 0.000 0.245 159 N C -0.364 175.136 175.510 -0.017 0.000 1.211 159 N CA 1.219 54.254 53.050 -0.025 0.000 0.760 159 N CB -2.130 36.346 38.487 -0.018 0.000 1.160 159 N HN 0.365 nan 8.380 nan 0.000 0.569 160 L N -0.838 120.375 121.223 -0.017 0.000 2.436 160 L HA 0.298 4.637 4.340 -0.002 0.000 0.265 160 L C 0.885 177.745 176.870 -0.017 0.000 1.168 160 L CA -0.166 54.670 54.840 -0.006 0.000 0.815 160 L CB 0.422 42.485 42.059 0.007 0.000 1.109 160 L HN 0.154 nan 8.230 nan 0.000 0.462 161 E N 2.713 122.904 120.200 -0.016 0.000 2.113 161 E HA 0.395 4.744 4.350 -0.002 0.000 0.273 161 E C -1.023 175.562 176.600 -0.025 0.000 0.924 161 E CA -0.453 55.933 56.400 -0.023 0.000 0.764 161 E CB 2.132 31.817 29.700 -0.025 0.000 1.104 161 E HN 0.409 nan 8.360 nan 0.000 0.406 162 L N 3.347 124.558 121.223 -0.020 0.000 2.309 162 L HA 0.256 4.594 4.340 -0.002 0.000 0.282 162 L C -0.378 176.485 176.870 -0.013 0.000 1.036 162 L CA -0.778 54.054 54.840 -0.013 0.000 0.806 162 L CB 1.212 43.270 42.059 -0.003 0.000 1.220 162 L HN 0.441 nan 8.230 nan 0.000 0.429 163 D N 1.921 122.311 120.400 -0.016 0.000 2.341 163 D HA 0.025 4.664 4.640 -0.002 0.000 0.245 163 D C 0.681 176.981 176.300 0.001 0.000 1.106 163 D CA -0.300 53.691 54.000 -0.014 0.000 0.905 163 D CB 0.872 41.657 40.800 -0.025 0.000 1.202 163 D HN 0.389 nan 8.370 nan 0.000 0.426 164 D N 0.978 121.379 120.400 0.002 0.000 2.149 164 D HA -0.211 4.428 4.640 -0.002 0.000 0.194 164 D C 1.841 178.150 176.300 0.015 0.000 1.001 164 D CA 1.624 55.631 54.000 0.012 0.000 0.849 164 D CB -0.116 40.689 40.800 0.008 0.000 0.939 164 D HN 0.467 nan 8.370 nan 0.000 0.449 165 A N 0.524 123.346 122.820 0.005 0.000 1.898 165 A HA -0.004 4.315 4.320 -0.002 0.000 0.216 165 A C 2.281 179.873 177.584 0.013 0.000 1.181 165 A CA 2.252 54.291 52.037 0.003 0.000 0.620 165 A CB -0.646 18.347 19.000 -0.011 0.000 0.819 165 A HN 0.252 nan 8.150 nan 0.000 0.442 166 A N -0.167 122.661 122.820 0.014 0.000 1.930 166 A HA -0.132 4.187 4.320 -0.002 0.000 0.215 166 A C 2.039 179.661 177.584 0.062 0.000 1.176 166 A CA 1.539 53.595 52.037 0.032 0.000 0.632 166 A CB -0.628 18.384 19.000 0.020 0.000 0.819 166 A HN 0.538 nan 8.150 nan 0.000 0.445 167 N N 0.209 118.942 118.700 0.056 0.000 2.061 167 N HA -0.238 4.500 4.740 -0.002 0.000 0.193 167 N C 1.852 177.421 175.510 0.098 0.000 1.030 167 N CA 2.134 55.231 53.050 0.078 0.000 0.856 167 N CB -0.379 38.145 38.487 0.061 0.000 1.023 167 N HN 0.665 nan 8.380 nan 0.000 0.424 168 Q N -0.325 119.521 119.800 0.077 0.000 2.112 168 Q HA -0.110 4.228 4.340 -0.002 0.000 0.206 168 Q C 2.128 178.192 176.000 0.106 0.000 0.987 168 Q CA 1.536 57.389 55.803 0.083 0.000 0.858 168 Q CB -0.006 28.761 28.738 0.048 0.000 0.905 168 Q HN 0.214 nan 8.270 nan 0.000 0.420 169 V N 0.648 120.616 119.914 0.090 0.000 2.591 169 V HA -0.179 3.940 4.120 -0.002 0.000 0.249 169 V C 2.070 178.258 176.094 0.156 0.000 1.053 169 V CA 1.069 63.428 62.300 0.098 0.000 1.068 169 V CB -0.298 31.559 31.823 0.058 0.000 0.689 169 V HN 0.363 nan 8.190 nan 0.000 0.462 170 L N -1.021 120.310 121.223 0.181 0.000 2.056 170 L HA -0.219 4.119 4.340 -0.002 0.000 0.207 170 L C 2.588 179.622 176.870 0.273 0.000 1.078 170 L CA 1.637 56.644 54.840 0.278 0.000 0.749 170 L CB -0.677 41.543 42.059 0.269 0.000 0.901 170 L HN 0.397 nan 8.230 nan 0.000 0.433 171 C N -1.222 118.210 119.300 0.219 0.000 2.435 171 C HA -0.210 4.249 4.460 -0.002 0.000 0.279 171 C C 2.733 177.828 174.990 0.174 0.000 1.321 171 C CA 0.387 59.525 59.018 0.199 0.000 1.752 171 C CB -0.768 27.078 27.740 0.177 0.000 1.959 171 C HN 0.530 nan 8.230 nan 0.000 0.500 172 Y N -0.127 120.210 120.300 0.062 0.000 2.163 172 Y HA -0.180 4.369 4.550 -0.003 0.000 0.288 172 Y C 2.509 178.409 175.900 0.001 0.000 1.136 172 Y CA 1.857 59.977 58.100 0.033 0.000 1.147 172 Y CB -0.634 37.805 38.460 -0.035 0.000 0.987 172 Y HN 0.305 nan 8.280 nan 0.000 0.509 173 C N -0.634 118.633 119.300 -0.054 0.000 2.468 173 C HA -0.026 4.433 4.460 -0.002 0.000 0.277 173 C C 1.582 176.181 174.990 -0.652 0.000 1.400 173 C CA 0.842 59.619 59.018 -0.402 0.000 1.770 173 C CB -1.331 26.077 27.740 -0.554 0.000 1.905 173 C HN 0.689 nan 8.230 nan 0.000 0.519 174 Y N -0.590 119.703 120.300 -0.013 0.000 2.563 174 Y HA 0.229 4.777 4.550 -0.002 0.000 0.250 174 Y C 0.758 176.605 175.900 -0.088 0.000 1.126 174 Y CA -0.381 57.694 58.100 -0.041 0.000 1.231 174 Y CB -0.101 38.369 38.460 0.017 0.000 1.288 174 Y HN 0.212 nan 8.280 nan 0.000 0.537 175 E N 1.174 121.371 120.200 -0.006 0.000 2.708 175 E HA 0.063 4.412 4.350 -0.002 0.000 0.260 175 E C 1.304 177.788 176.600 -0.194 0.000 0.937 175 E CA 1.426 57.795 56.400 -0.051 0.000 0.953 175 E CB 0.136 29.830 29.700 -0.011 0.000 0.915 175 E HN 0.651 nan 8.360 nan 0.000 0.487 176 G N 4.030 112.749 108.800 -0.135 0.000 2.179 176 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.260 176 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.260 176 G C 0.177 174.995 174.900 -0.136 0.000 0.977 176 G CA 0.441 45.444 45.100 -0.162 0.000 0.641 176 G HN 0.683 nan 8.290 nan 0.000 0.533 177 N N -0.010 118.627 118.700 -0.106 0.000 2.725 177 N HA 0.422 5.160 4.740 -0.002 0.000 0.248 177 N C 1.315 176.793 175.510 -0.053 0.000 1.402 177 N CA -0.455 52.544 53.050 -0.085 0.000 0.766 177 N CB 0.202 38.669 38.487 -0.034 0.000 1.223 177 N HN 0.095 nan 8.380 nan 0.000 0.515 178 L N 0.676 121.830 121.223 -0.115 0.000 2.083 178 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 178 L C 1.972 178.829 176.870 -0.022 0.000 1.083 178 L CA 0.889 55.660 54.840 -0.117 0.000 0.752 178 L CB -0.251 41.634 42.059 -0.289 0.000 0.899 178 L HN 0.446 nan 8.230 nan 0.000 0.433 179 L N 0.336 121.530 121.223 -0.049 0.000 2.042 179 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 179 L C 2.570 179.397 176.870 -0.072 0.000 1.076 179 L CA 2.155 56.973 54.840 -0.038 0.000 0.749 179 L CB -0.743 41.285 42.059 -0.051 0.000 0.893 179 L HN 0.129 nan 8.230 nan 0.000 0.432 180 A N -0.808 121.954 122.820 -0.096 0.000 1.930 180 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 180 A C 2.200 179.462 177.584 -0.536 0.000 1.175 180 A CA 1.619 53.535 52.037 -0.203 0.000 0.627 180 A CB -0.912 18.079 19.000 -0.015 0.000 0.815 180 A HN 0.472 nan 8.150 nan 0.000 0.443 181 L N -0.042 120.948 121.223 -0.388 0.000 1.989 181 L HA -0.124 4.215 4.340 -0.002 0.000 0.211 181 L C 2.784 179.550 176.870 -0.173 0.000 1.071 181 L CA 2.220 56.860 54.840 -0.333 0.000 0.749 181 L CB -1.137 40.969 42.059 0.078 0.000 0.890 181 L HN 0.376 nan 8.230 nan 0.000 0.431 182 A N -1.252 121.553 122.820 -0.025 0.000 1.865 182 A HA -0.290 4.029 4.320 -0.002 0.000 0.217 182 A C 2.150 179.692 177.584 -0.070 0.000 1.191 182 A CA 1.969 54.006 52.037 0.000 0.000 0.623 182 A CB -0.719 18.318 19.000 0.062 0.000 0.826 182 A HN 0.654 nan 8.150 nan 0.000 0.444 183 Q N -0.810 118.930 119.800 -0.099 0.000 2.291 183 Q HA -0.110 4.229 4.340 -0.002 0.000 0.206 183 Q C 2.346 178.273 176.000 -0.122 0.000 0.976 183 Q CA 1.020 56.765 55.803 -0.097 0.000 0.875 183 Q CB -0.372 28.311 28.738 -0.092 0.000 0.927 183 Q HN 0.720 nan 8.270 nan 0.000 0.450 184 A N 1.062 123.752 122.820 -0.217 0.000 1.855 184 A HA -0.158 4.161 4.320 -0.002 0.000 0.215 184 A C 2.059 179.605 177.584 -0.063 0.000 1.191 184 A CA 0.948 52.872 52.037 -0.189 0.000 0.613 184 A CB -0.667 18.094 19.000 -0.399 0.000 0.829 184 A HN 0.266 nan 8.150 nan 0.000 0.442 185 L N -0.631 120.556 121.223 -0.060 0.000 1.970 185 L HA -0.267 4.071 4.340 -0.002 0.000 0.212 185 L C 2.684 179.548 176.870 -0.010 0.000 1.071 185 L CA 2.074 56.903 54.840 -0.019 0.000 0.751 185 L CB -0.919 41.115 42.059 -0.041 0.000 0.889 185 L HN 0.506 nan 8.230 nan 0.000 0.432 186 E N -0.287 119.896 120.200 -0.029 0.000 2.086 186 E HA -0.316 4.032 4.350 -0.002 0.000 0.200 186 E C 2.307 178.895 176.600 -0.020 0.000 1.012 186 E CA 1.474 57.859 56.400 -0.025 0.000 0.812 186 E CB -0.245 29.435 29.700 -0.033 0.000 0.743 186 E HN 0.305 nan 8.360 nan 0.000 0.453 187 R N 0.606 121.090 120.500 -0.027 0.000 2.105 187 R HA -0.156 4.182 4.340 -0.002 0.000 0.239 187 R C 2.310 178.598 176.300 -0.021 0.000 1.135 187 R CA 1.105 57.187 56.100 -0.030 0.000 0.967 187 R CB -0.155 30.129 30.300 -0.027 0.000 0.861 187 R HN 0.205 nan 8.270 nan 0.000 0.442 188 L N 0.038 121.283 121.223 0.037 0.000 2.179 188 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 188 L C 2.489 179.446 176.870 0.145 0.000 1.096 188 L CA 1.186 56.105 54.840 0.131 0.000 0.779 188 L CB -0.221 41.966 42.059 0.213 0.000 0.922 188 L HN 0.265 nan 8.230 nan 0.000 0.443 189 S N -0.499 115.248 115.700 0.079 0.000 2.453 189 S HA -0.057 4.412 4.470 -0.002 0.000 0.231 189 S C 1.848 176.468 174.600 0.032 0.000 1.005 189 S CA 0.551 58.794 58.200 0.072 0.000 0.949 189 S CB -0.291 62.930 63.200 0.035 0.000 0.774 189 S HN 0.355 nan 8.310 nan 0.000 0.510 190 L N 0.238 121.451 121.223 -0.017 0.000 2.270 190 L HA 0.213 4.551 4.340 -0.002 0.000 0.210 190 L C 2.442 179.228 176.870 -0.140 0.000 1.104 190 L CA 0.596 55.400 54.840 -0.061 0.000 0.804 190 L CB -0.392 41.627 42.059 -0.066 0.000 0.937 190 L HN 0.353 nan 8.230 nan 0.000 0.450 191 L N -1.389 119.700 121.223 -0.222 0.000 2.109 191 L HA -0.095 4.244 4.340 -0.002 0.000 0.207 191 L C 0.194 176.669 176.870 -0.658 0.000 1.086 191 L CA 0.941 55.430 54.840 -0.585 0.000 0.760 191 L CB 0.085 41.558 42.059 -0.978 0.000 0.910 191 L HN 0.294 nan 8.230 nan 0.000 0.437 192 W N -0.878 120.421 121.300 -0.003 0.000 2.687 192 W HA 0.290 4.948 4.660 -0.002 0.000 0.328 192 W C -2.123 174.392 176.519 -0.007 0.000 1.012 192 W CA -1.579 55.764 57.345 -0.004 0.000 1.262 192 W CB 0.615 30.074 29.460 -0.002 0.000 1.331 192 W HN -0.173 nan 8.180 nan 0.000 0.433 193 P HA -0.158 nan 4.420 nan 0.000 0.220 193 P C 1.046 178.408 177.300 0.104 0.000 1.148 193 P CA 1.607 64.769 63.100 0.103 0.000 0.803 193 P CB 0.523 32.264 31.700 0.069 0.000 0.782 194 D N -0.740 119.741 120.400 0.136 0.000 2.200 194 D HA -0.208 4.431 4.640 -0.002 0.000 0.192 194 D C 1.919 178.247 176.300 0.048 0.000 1.008 194 D CA 2.291 56.337 54.000 0.077 0.000 0.872 194 D CB -0.953 39.877 40.800 0.050 0.000 0.923 194 D HN 0.243 nan 8.370 nan 0.000 0.447 195 G N 0.147 108.991 108.800 0.074 0.000 2.347 195 G HA2 -0.387 3.571 3.960 -0.002 0.000 0.247 195 G HA3 -0.387 3.571 3.960 -0.002 0.000 0.247 195 G C 0.313 175.220 174.900 0.011 0.000 1.037 195 G CA 0.625 45.751 45.100 0.043 0.000 0.622 195 G HN 0.609 nan 8.290 nan 0.000 0.521 196 K N 1.226 121.611 120.400 -0.026 0.000 2.349 196 K HA 0.568 4.887 4.320 -0.002 0.000 0.289 196 K C -0.182 176.328 176.600 -0.149 0.000 1.064 196 K CA -0.493 55.747 56.287 -0.079 0.000 0.947 196 K CB 0.639 33.085 32.500 -0.091 0.000 1.007 196 K HN 0.284 nan 8.250 nan 0.000 0.478 197 L N 4.794 125.948 121.223 -0.115 0.000 2.335 197 L HA 0.158 4.497 4.340 -0.002 0.000 0.268 197 L C 0.515 177.296 176.870 -0.149 0.000 1.037 197 L CA -0.862 53.892 54.840 -0.144 0.000 0.895 197 L CB 1.157 43.200 42.059 -0.027 0.000 1.266 197 L HN 0.854 nan 8.230 nan 0.000 0.439 198 T N -1.396 113.016 114.554 -0.237 0.000 2.856 198 T HA 0.064 4.413 4.350 -0.002 0.000 0.306 198 T C 1.141 175.770 174.700 -0.117 0.000 1.062 198 T CA -0.569 61.427 62.100 -0.173 0.000 1.083 198 T CB 1.394 70.136 68.868 -0.210 0.000 0.984 198 T HN 0.358 nan 8.240 nan 0.000 0.542 199 L N 2.723 123.902 121.223 -0.072 0.000 2.012 199 L HA 0.090 4.429 4.340 -0.002 0.000 0.210 199 L C -0.547 176.301 176.870 -0.037 0.000 1.073 199 L CA 1.758 56.575 54.840 -0.039 0.000 0.748 199 L CB -1.479 40.563 42.059 -0.028 0.000 0.891 199 L HN 0.650 nan 8.230 nan 0.000 0.431 200 P HA -0.155 nan 4.420 nan 0.000 0.219 200 P C 1.532 178.816 177.300 -0.026 0.000 1.150 200 P CA 1.421 64.500 63.100 -0.036 0.000 0.814 200 P CB -0.045 31.628 31.700 -0.046 0.000 0.787 201 R N -0.220 120.205 120.500 -0.125 0.000 2.061 201 R HA -0.044 4.294 4.340 -0.002 0.000 0.230 201 R C 2.461 178.828 176.300 0.112 0.000 1.140 201 R CA 1.134 57.130 56.100 -0.173 0.000 0.940 201 R CB -1.242 28.506 30.300 -0.920 0.000 0.839 201 R HN -0.017 nan 8.270 nan 0.000 0.429 202 V N 1.268 121.206 119.914 0.041 0.000 2.392 202 V HA -0.271 3.847 4.120 -0.002 0.000 0.249 202 V C 2.126 178.308 176.094 0.147 0.000 1.059 202 V CA 1.908 64.295 62.300 0.145 0.000 1.051 202 V CB -0.396 31.481 31.823 0.089 0.000 0.658 202 V HN 0.385 nan 8.190 nan 0.000 0.455 203 E N -0.663 119.593 120.200 0.093 0.000 2.160 203 E HA -0.280 4.068 4.350 -0.002 0.000 0.195 203 E C 2.257 178.915 176.600 0.097 0.000 0.991 203 E CA 1.431 57.877 56.400 0.077 0.000 0.810 203 E CB -0.027 29.697 29.700 0.040 0.000 0.742 203 E HN 0.680 nan 8.360 nan 0.000 0.466 204 Q N -1.183 118.697 119.800 0.133 0.000 2.269 204 Q HA 0.061 4.399 4.340 -0.002 0.000 0.201 204 Q C 1.193 177.268 176.000 0.125 0.000 0.946 204 Q CA 0.907 56.787 55.803 0.128 0.000 0.877 204 Q CB 0.451 29.283 28.738 0.156 0.000 0.963 204 Q HN 0.190 nan 8.270 nan 0.000 0.472 205 A N 0.169 123.085 122.820 0.160 0.000 2.500 205 A HA 0.298 4.616 4.320 -0.002 0.000 0.267 205 A C 0.077 177.748 177.584 0.145 0.000 1.290 205 A CA -0.212 51.900 52.037 0.126 0.000 0.928 205 A CB 0.595 19.662 19.000 0.111 0.000 1.066 205 A HN 0.041 nan 8.150 nan 0.000 0.516 206 V N 1.601 121.606 119.914 0.151 0.000 2.612 206 V HA 0.329 4.448 4.120 -0.002 0.000 0.301 206 V C -0.197 175.965 176.094 0.113 0.000 1.046 206 V CA -0.572 61.836 62.300 0.180 0.000 0.946 206 V CB 1.623 33.539 31.823 0.155 0.000 1.003 206 V HN 0.829 nan 8.190 nan 0.000 0.459 207 N N 0.871 119.643 118.700 0.120 0.000 2.292 207 N HA 0.480 5.218 4.740 -0.002 0.000 0.303 207 N C -1.445 174.016 175.510 -0.081 0.000 1.140 207 N CA -0.944 52.133 53.050 0.045 0.000 0.788 207 N CB 1.906 40.441 38.487 0.080 0.000 1.361 207 N HN 0.492 nan 8.380 nan 0.000 0.489 208 D N 0.661 121.026 120.400 -0.057 0.000 2.365 208 D HA 0.423 5.062 4.640 -0.002 0.000 0.237 208 D C -1.071 175.172 176.300 -0.095 0.000 1.190 208 D CA -0.422 53.523 54.000 -0.092 0.000 0.867 208 D CB 0.553 41.378 40.800 0.041 0.000 1.050 208 D HN 0.708 nan 8.370 nan 0.000 0.491 209 A N 3.388 126.099 122.820 -0.181 0.000 3.409 209 A HA 0.625 4.943 4.320 -0.002 0.000 0.282 209 A C -0.201 177.300 177.584 -0.138 0.000 1.064 209 A CA -0.430 51.549 52.037 -0.095 0.000 0.889 209 A CB 0.211 19.228 19.000 0.029 0.000 1.251 209 A HN 0.579 nan 8.150 nan 0.000 0.538 210 A N 0.597 123.256 122.820 -0.268 0.000 2.310 210 A HA 0.627 4.946 4.320 -0.002 0.000 0.299 210 A C -0.351 176.854 177.584 -0.632 0.000 1.147 210 A CA -0.284 51.465 52.037 -0.479 0.000 0.818 210 A CB 0.104 18.713 19.000 -0.652 0.000 1.096 210 A HN 0.932 nan 8.150 nan 0.000 0.495 211 H N 1.497 120.138 119.070 -0.715 0.000 2.541 211 H HA 0.627 5.182 4.556 -0.002 0.000 0.316 211 H C -1.318 173.550 175.328 -0.767 0.000 1.043 211 H CA -0.342 55.360 56.048 -0.576 0.000 1.232 211 H CB 0.280 29.857 29.762 -0.308 0.000 1.406 211 H HN 0.493 nan 8.280 nan 0.000 0.469 212 F N 1.874 121.448 119.950 -0.627 0.000 2.541 212 F HA 0.376 4.901 4.527 -0.002 0.000 0.331 212 F C 0.868 176.342 175.800 -0.542 0.000 1.057 212 F CA -0.863 56.736 58.000 -0.668 0.000 0.975 212 F CB 1.977 40.710 39.000 -0.445 0.000 1.246 212 F HN 0.515 nan 8.300 nan 0.000 0.484 213 T N -2.010 112.546 114.554 0.003 0.000 2.923 213 T HA 0.387 4.735 4.350 -0.002 0.000 0.281 213 T C -2.267 172.492 174.700 0.097 0.000 0.995 213 T CA -2.124 60.045 62.100 0.115 0.000 0.985 213 T CB 1.831 70.902 68.868 0.339 0.000 1.114 213 T HN 0.225 nan 8.240 nan 0.000 0.548 214 P HA 0.088 nan 4.420 nan 0.000 0.219 214 P C 1.164 178.466 177.300 0.002 0.000 1.150 214 P CA 0.945 63.982 63.100 -0.106 0.000 0.814 214 P CB -0.213 31.307 31.700 -0.300 0.000 0.787 215 F N -1.407 118.641 119.950 0.163 0.000 2.250 215 F HA -0.200 4.325 4.527 -0.002 0.000 0.301 215 F C 2.437 178.255 175.800 0.029 0.000 1.077 215 F CA 1.018 59.051 58.000 0.056 0.000 1.348 215 F CB -1.077 37.895 39.000 -0.047 0.000 1.040 215 F HN 0.166 nan 8.300 nan 0.000 0.509 216 H N -2.348 116.842 119.070 0.199 0.000 2.521 216 H HA -0.185 4.370 4.556 -0.002 0.000 0.286 216 H C 1.743 177.106 175.328 0.059 0.000 1.034 216 H CA 1.422 57.531 56.048 0.102 0.000 1.278 216 H CB -0.180 29.634 29.762 0.087 0.000 1.386 216 H HN 0.491 nan 8.280 nan 0.000 0.567 217 W N 1.729 123.029 121.300 0.000 0.000 2.580 217 W HA -0.079 4.581 4.660 -0.001 0.000 0.287 217 W C 2.424 178.924 176.519 -0.031 0.000 1.175 217 W CA 1.289 58.600 57.345 -0.057 0.000 1.409 217 W CB -0.527 28.900 29.460 -0.054 0.000 1.101 217 W HN -0.048 nan 8.180 nan 0.000 0.558 218 V N -0.318 119.561 119.914 -0.058 0.000 2.343 218 V HA -0.245 3.874 4.120 -0.002 0.000 0.247 218 V C 1.876 177.872 176.094 -0.163 0.000 1.051 218 V CA 2.589 64.739 62.300 -0.249 0.000 1.036 218 V CB -1.140 30.635 31.823 -0.081 0.000 0.654 218 V HN 0.001 nan 8.190 nan 0.000 0.451 219 D N 1.435 121.797 120.400 -0.064 0.000 2.104 219 D HA -0.117 4.522 4.640 -0.002 0.000 0.194 219 D C 2.371 178.619 176.300 -0.086 0.000 0.994 219 D CA 2.160 56.116 54.000 -0.074 0.000 0.830 219 D CB -0.584 40.173 40.800 -0.072 0.000 0.959 219 D HN 0.607 nan 8.370 nan 0.000 0.452 220 A N 0.850 123.623 122.820 -0.079 0.000 1.865 220 A HA -0.178 4.140 4.320 -0.002 0.000 0.217 220 A C 2.445 179.958 177.584 -0.118 0.000 1.191 220 A CA 1.233 53.227 52.037 -0.072 0.000 0.623 220 A CB -0.915 18.066 19.000 -0.032 0.000 0.826 220 A HN 0.220 nan 8.150 nan 0.000 0.444 221 L N -0.656 120.429 121.223 -0.230 0.000 1.970 221 L HA -0.223 4.115 4.340 -0.002 0.000 0.212 221 L C 2.602 179.382 176.870 -0.151 0.000 1.071 221 L CA 1.422 56.118 54.840 -0.239 0.000 0.751 221 L CB -0.807 40.997 42.059 -0.425 0.000 0.889 221 L HN 0.378 nan 8.230 nan 0.000 0.432 222 L N -0.865 120.271 121.223 -0.145 0.000 2.103 222 L HA -0.311 4.028 4.340 -0.002 0.000 0.215 222 L C 2.464 179.298 176.870 -0.059 0.000 1.080 222 L CA 1.663 56.449 54.840 -0.089 0.000 0.764 222 L CB -0.350 41.663 42.059 -0.076 0.000 0.890 222 L HN 0.436 nan 8.230 nan 0.000 0.435 223 M N -1.918 117.647 119.600 -0.058 0.000 2.441 223 M HA 0.113 4.592 4.480 -0.002 0.000 0.244 223 M C 1.421 177.700 176.300 -0.035 0.000 1.122 223 M CA 0.770 56.048 55.300 -0.037 0.000 1.041 223 M CB 0.615 33.197 32.600 -0.029 0.000 1.438 223 M HN 0.412 nan 8.290 nan 0.000 0.484 224 G N 1.311 110.082 108.800 -0.048 0.000 2.199 224 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.254 224 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.254 224 G C -0.037 174.838 174.900 -0.042 0.000 0.982 224 G CA -0.136 44.936 45.100 -0.047 0.000 0.632 224 G HN 0.450 nan 8.290 nan 0.000 0.529 225 K N 1.498 121.881 120.400 -0.029 0.000 2.351 225 K HA 0.381 4.700 4.320 -0.002 0.000 0.287 225 K C 1.496 178.095 176.600 -0.002 0.000 1.068 225 K CA 0.467 56.748 56.287 -0.011 0.000 0.998 225 K CB 0.813 33.316 32.500 0.005 0.000 0.968 225 K HN 0.413 nan 8.250 nan 0.000 0.464 226 S N 2.786 118.486 115.700 -0.000 0.000 2.441 226 S HA -0.090 4.378 4.470 -0.002 0.000 0.224 226 S C 1.849 176.484 174.600 0.058 0.000 1.043 226 S CA -0.027 58.187 58.200 0.022 0.000 0.948 226 S CB -0.012 63.189 63.200 0.001 0.000 0.810 226 S HN 0.602 nan 8.310 nan 0.000 0.504 227 K N 1.519 121.947 120.400 0.048 0.000 2.211 227 K HA -0.103 4.216 4.320 -0.002 0.000 0.204 227 K C 2.411 179.085 176.600 0.124 0.000 1.047 227 K CA 1.127 57.456 56.287 0.069 0.000 0.935 227 K CB -0.111 32.410 32.500 0.034 0.000 0.728 227 K HN 0.375 nan 8.250 nan 0.000 0.452 228 R N 0.149 120.717 120.500 0.113 0.000 2.061 228 R HA -0.094 4.245 4.340 -0.002 0.000 0.230 228 R C 2.165 178.538 176.300 0.121 0.000 1.140 228 R CA 1.545 57.726 56.100 0.135 0.000 0.940 228 R CB -0.482 29.865 30.300 0.079 0.000 0.839 228 R HN 0.232 nan 8.270 nan 0.000 0.429 229 A N 1.370 124.258 122.820 0.114 0.000 1.870 229 A HA -0.248 4.071 4.320 -0.002 0.000 0.219 229 A C 2.248 179.969 177.584 0.229 0.000 1.224 229 A CA 1.988 54.152 52.037 0.211 0.000 0.650 229 A CB -1.141 17.963 19.000 0.174 0.000 0.836 229 A HN 0.413 nan 8.150 nan 0.000 0.454 230 L N -1.593 119.742 121.223 0.187 0.000 2.051 230 L HA -0.301 4.038 4.340 -0.002 0.000 0.214 230 L C 2.702 179.662 176.870 0.151 0.000 1.076 230 L CA 2.252 57.189 54.840 0.161 0.000 0.758 230 L CB -0.871 41.270 42.059 0.136 0.000 0.890 230 L HN 0.739 nan 8.230 nan 0.000 0.433 231 H N 0.380 119.492 119.070 0.070 0.000 2.293 231 H HA -0.145 4.409 4.556 -0.003 0.000 0.300 231 H C 2.194 177.535 175.328 0.023 0.000 1.082 231 H CA 1.819 57.911 56.048 0.074 0.000 1.308 231 H CB -0.169 29.678 29.762 0.142 0.000 1.375 231 H HN 0.136 nan 8.280 nan 0.000 0.495 232 I N 0.181 120.622 120.570 -0.215 0.000 2.113 232 I HA -0.350 3.819 4.170 -0.002 0.000 0.242 232 I C 2.466 178.454 176.117 -0.215 0.000 1.064 232 I CA 1.476 62.530 61.300 -0.409 0.000 1.320 232 I CB -0.584 37.131 38.000 -0.475 0.000 1.028 232 I HN 0.303 nan 8.210 nan 0.000 0.406 233 L N 0.194 121.315 121.223 -0.169 0.000 1.941 233 L HA -0.348 3.990 4.340 -0.002 0.000 0.224 233 L C 2.765 179.502 176.870 -0.221 0.000 1.081 233 L CA 2.237 56.966 54.840 -0.183 0.000 0.784 233 L CB -1.065 40.966 42.059 -0.046 0.000 0.894 233 L HN 0.434 nan 8.230 nan 0.000 0.436 234 Q N -0.638 119.070 119.800 -0.154 0.000 2.182 234 Q HA -0.322 4.016 4.340 -0.002 0.000 0.213 234 Q C 2.156 178.012 176.000 -0.241 0.000 1.000 234 Q CA 2.193 57.884 55.803 -0.186 0.000 0.889 234 Q CB -0.058 28.643 28.738 -0.062 0.000 0.932 234 Q HN 0.491 nan 8.270 nan 0.000 0.415 235 Q N 0.180 119.847 119.800 -0.221 0.000 2.049 235 Q HA -0.042 4.296 4.340 -0.002 0.000 0.198 235 Q C 2.294 178.158 176.000 -0.226 0.000 0.971 235 Q CA 0.995 56.671 55.803 -0.211 0.000 0.833 235 Q CB -0.288 28.336 28.738 -0.191 0.000 0.896 235 Q HN 0.492 nan 8.270 nan 0.000 0.434 236 L N 0.310 121.402 121.223 -0.218 0.000 2.191 236 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 236 L C 2.691 179.366 176.870 -0.326 0.000 1.103 236 L CA 0.972 55.688 54.840 -0.207 0.000 0.769 236 L CB -0.201 41.784 42.059 -0.123 0.000 0.908 236 L HN 0.196 nan 8.230 nan 0.000 0.438 237 R N 0.019 120.127 120.500 -0.653 0.000 2.057 237 R HA -0.118 4.221 4.340 -0.002 0.000 0.229 237 R C 2.284 178.301 176.300 -0.471 0.000 1.136 237 R CA 1.135 56.655 56.100 -0.967 0.000 0.952 237 R CB -0.143 29.374 30.300 -1.306 0.000 0.848 237 R HN 0.292 nan 8.270 nan 0.000 0.430 238 L N 0.716 121.727 121.223 -0.354 0.000 2.127 238 L HA -0.175 4.163 4.340 -0.002 0.000 0.211 238 L C 1.571 178.348 176.870 -0.155 0.000 1.089 238 L CA 1.514 56.221 54.840 -0.221 0.000 0.757 238 L CB -0.493 41.461 42.059 -0.175 0.000 0.899 238 L HN 0.329 nan 8.230 nan 0.000 0.434 239 E N 0.029 120.137 120.200 -0.152 0.000 2.502 239 E HA 0.051 4.400 4.350 -0.002 0.000 0.194 239 E C 1.137 177.695 176.600 -0.070 0.000 1.062 239 E CA 0.421 56.766 56.400 -0.092 0.000 0.867 239 E CB 0.028 29.673 29.700 -0.091 0.000 0.888 239 E HN 0.528 nan 8.360 nan 0.000 0.510 240 G N 1.875 110.616 108.800 -0.098 0.000 2.272 240 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.280 240 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.280 240 G C 0.075 174.996 174.900 0.034 0.000 1.067 240 G CA 0.291 45.367 45.100 -0.040 0.000 0.902 240 G HN 0.221 nan 8.290 nan 0.000 0.500 241 S N 0.075 115.815 115.700 0.066 0.000 2.593 241 S HA 0.339 4.808 4.470 -0.002 0.000 0.269 241 S C 0.595 175.284 174.600 0.148 0.000 1.334 241 S CA -0.478 57.774 58.200 0.087 0.000 1.015 241 S CB 0.964 64.200 63.200 0.060 0.000 0.912 241 S HN 0.421 nan 8.310 nan 0.000 0.541 242 E N 2.098 122.331 120.200 0.055 0.000 2.290 242 E HA 0.105 4.453 4.350 -0.002 0.000 0.277 242 E C -1.702 174.855 176.600 -0.072 0.000 1.035 242 E CA -1.819 54.592 56.400 0.019 0.000 0.873 242 E CB 0.674 30.370 29.700 -0.006 0.000 1.029 242 E HN 0.297 nan 8.360 nan 0.000 0.419 243 P HA -0.142 nan 4.420 nan 0.000 0.217 243 P C 1.453 178.571 177.300 -0.305 0.000 1.150 243 P CA 0.581 63.388 63.100 -0.488 0.000 0.832 243 P CB 0.255 31.533 31.700 -0.704 0.000 0.787 244 V N -0.040 119.765 119.914 -0.182 0.000 2.370 244 V HA -0.276 3.843 4.120 -0.002 0.000 0.252 244 V C 2.288 178.322 176.094 -0.099 0.000 1.068 244 V CA 1.814 64.043 62.300 -0.118 0.000 1.061 244 V CB -1.208 30.574 31.823 -0.069 0.000 0.656 244 V HN 0.100 nan 8.190 nan 0.000 0.455 245 I N -0.850 119.660 120.570 -0.100 0.000 2.315 245 I HA -0.223 3.946 4.170 -0.002 0.000 0.248 245 I C 2.296 178.354 176.117 -0.098 0.000 1.117 245 I CA 1.294 62.542 61.300 -0.086 0.000 1.404 245 I CB -0.402 37.547 38.000 -0.085 0.000 1.071 245 I HN 0.257 nan 8.210 nan 0.000 0.419 246 L N 0.310 121.445 121.223 -0.147 0.000 1.976 246 L HA -0.217 4.121 4.340 -0.002 0.000 0.209 246 L C 2.664 179.561 176.870 0.045 0.000 1.071 246 L CA 1.511 56.286 54.840 -0.108 0.000 0.746 246 L CB -0.816 40.998 42.059 -0.408 0.000 0.890 246 L HN 0.263 nan 8.230 nan 0.000 0.432 247 L N -0.386 120.814 121.223 -0.038 0.000 1.991 247 L HA -0.297 4.042 4.340 -0.002 0.000 0.221 247 L C 2.991 179.878 176.870 0.029 0.000 1.079 247 L CA 1.593 56.436 54.840 0.006 0.000 0.778 247 L CB -0.795 41.231 42.059 -0.054 0.000 0.893 247 L HN 0.365 nan 8.230 nan 0.000 0.437 248 R N -0.263 120.240 120.500 0.004 0.000 2.148 248 R HA -0.096 4.243 4.340 -0.002 0.000 0.227 248 R C 2.218 178.543 176.300 0.041 0.000 1.103 248 R CA 1.813 57.923 56.100 0.017 0.000 0.983 248 R CB -0.964 29.341 30.300 0.008 0.000 0.874 248 R HN 0.599 nan 8.270 nan 0.000 0.451 249 T N -0.818 113.763 114.554 0.045 0.000 2.978 249 T HA -0.034 4.315 4.350 -0.002 0.000 0.262 249 T C 1.911 176.664 174.700 0.089 0.000 1.063 249 T CA 0.399 62.542 62.100 0.070 0.000 1.140 249 T CB -0.212 68.641 68.868 -0.026 0.000 0.886 249 T HN 0.093 nan 8.240 nan 0.000 0.470 250 L N 1.666 122.948 121.223 0.098 0.000 2.027 250 L HA 0.014 4.352 4.340 -0.002 0.000 0.206 250 L C 2.700 179.569 176.870 -0.003 0.000 1.074 250 L CA 2.117 56.962 54.840 0.008 0.000 0.745 250 L CB -1.202 40.855 42.059 -0.005 0.000 0.898 250 L HN 0.384 nan 8.230 nan 0.000 0.433 251 Q N -0.211 119.602 119.800 0.021 0.000 2.062 251 Q HA -0.301 4.037 4.340 -0.002 0.000 0.209 251 Q C 2.348 178.361 176.000 0.021 0.000 0.996 251 Q CA 2.499 58.311 55.803 0.014 0.000 0.859 251 Q CB -0.304 28.445 28.738 0.018 0.000 0.920 251 Q HN 0.520 nan 8.270 nan 0.000 0.415 252 R N -0.343 120.183 120.500 0.043 0.000 2.170 252 R HA -0.159 4.179 4.340 -0.002 0.000 0.242 252 R C 2.068 178.392 176.300 0.041 0.000 1.145 252 R CA 1.449 57.582 56.100 0.055 0.000 0.984 252 R CB 0.003 30.356 30.300 0.088 0.000 0.869 252 R HN 0.429 nan 8.270 nan 0.000 0.455 253 E N 0.203 120.417 120.200 0.024 0.000 2.057 253 E HA -0.071 4.278 4.350 -0.002 0.000 0.191 253 E C 1.944 178.534 176.600 -0.017 0.000 0.959 253 E CA 0.215 56.616 56.400 0.002 0.000 0.828 253 E CB -0.585 29.104 29.700 -0.018 0.000 0.800 253 E HN 0.064 nan 8.360 nan 0.000 0.460 254 L N 1.681 122.884 121.223 -0.033 0.000 2.030 254 L HA -0.233 4.106 4.340 -0.002 0.000 0.222 254 L C 2.308 179.163 176.870 -0.025 0.000 1.082 254 L CA 1.687 56.504 54.840 -0.038 0.000 0.785 254 L CB -0.681 41.353 42.059 -0.041 0.000 0.895 254 L HN 0.107 nan 8.230 nan 0.000 0.439 255 L N -1.693 119.522 121.223 -0.014 0.000 2.201 255 L HA -0.184 4.155 4.340 -0.002 0.000 0.212 255 L C 2.438 179.298 176.870 -0.018 0.000 1.105 255 L CA 0.903 55.737 54.840 -0.010 0.000 0.775 255 L CB -0.484 41.577 42.059 0.003 0.000 0.913 255 L HN 0.383 nan 8.230 nan 0.000 0.440 256 L N -0.275 120.935 121.223 -0.022 0.000 2.072 256 L HA -0.171 4.168 4.340 -0.002 0.000 0.205 256 L C 2.385 179.209 176.870 -0.076 0.000 1.079 256 L CA 1.422 56.225 54.840 -0.060 0.000 0.752 256 L CB -0.208 41.827 42.059 -0.041 0.000 0.906 256 L HN 0.078 nan 8.230 nan 0.000 0.436 257 L N -1.457 119.741 121.223 -0.042 0.000 1.990 257 L HA -0.279 4.060 4.340 -0.002 0.000 0.213 257 L C 2.521 179.365 176.870 -0.043 0.000 1.072 257 L CA 1.643 56.461 54.840 -0.037 0.000 0.755 257 L CB -0.852 41.191 42.059 -0.027 0.000 0.889 257 L HN 0.148 nan 8.230 nan 0.000 0.432 258 V N 0.357 120.250 119.914 -0.035 0.000 2.252 258 V HA -0.355 3.763 4.120 -0.002 0.000 0.249 258 V C 2.314 178.389 176.094 -0.033 0.000 1.056 258 V CA 2.416 64.699 62.300 -0.028 0.000 1.022 258 V CB -0.705 31.106 31.823 -0.020 0.000 0.641 258 V HN 0.530 nan 8.190 nan 0.000 0.445 259 N N -0.370 118.305 118.700 -0.042 0.000 2.223 259 N HA -0.111 4.628 4.740 -0.002 0.000 0.185 259 N C 1.636 177.107 175.510 -0.065 0.000 1.016 259 N CA 1.394 54.421 53.050 -0.039 0.000 0.863 259 N CB -0.227 38.248 38.487 -0.020 0.000 0.983 259 N HN 0.452 nan 8.380 nan 0.000 0.429 260 L N -0.089 121.063 121.223 -0.118 0.000 2.005 260 L HA -0.135 4.203 4.340 -0.002 0.000 0.207 260 L C 2.323 179.149 176.870 -0.073 0.000 1.072 260 L CA 1.079 55.840 54.840 -0.130 0.000 0.744 260 L CB -0.595 41.368 42.059 -0.160 0.000 0.895 260 L HN 0.149 nan 8.230 nan 0.000 0.433 261 K N 0.723 121.090 120.400 -0.054 0.000 2.071 261 K HA -0.251 4.068 4.320 -0.002 0.000 0.217 261 K C 2.113 178.707 176.600 -0.009 0.000 1.054 261 K CA 1.847 58.115 56.287 -0.031 0.000 0.937 261 K CB -0.201 32.286 32.500 -0.022 0.000 0.719 261 K HN 0.157 nan 8.250 nan 0.000 0.454 262 R N -0.132 120.369 120.500 0.002 0.000 2.075 262 R HA -0.111 4.227 4.340 -0.002 0.000 0.230 262 R C 2.503 178.846 176.300 0.073 0.000 1.140 262 R CA 1.888 58.009 56.100 0.034 0.000 0.928 262 R CB -0.499 29.813 30.300 0.020 0.000 0.834 262 R HN 0.397 nan 8.270 nan 0.000 0.429 263 Q N 0.689 120.509 119.800 0.033 0.000 2.376 263 Q HA -0.165 4.174 4.340 -0.002 0.000 0.211 263 Q C 2.199 178.244 176.000 0.075 0.000 0.986 263 Q CA 1.624 57.451 55.803 0.041 0.000 0.886 263 Q CB -0.178 28.575 28.738 0.024 0.000 0.927 263 Q HN 0.415 nan 8.270 nan 0.000 0.457 264 S N 0.441 116.159 115.700 0.029 0.000 2.368 264 S HA -0.159 4.309 4.470 -0.002 0.000 0.225 264 S C 2.162 176.774 174.600 0.019 0.000 1.030 264 S CA 0.877 59.071 58.200 -0.009 0.000 0.999 264 S CB -0.286 62.887 63.200 -0.045 0.000 0.844 264 S HN 0.404 nan 8.310 nan 0.000 0.459 265 A N 2.614 125.463 122.820 0.048 0.000 1.884 265 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 265 A C 2.218 179.756 177.584 -0.076 0.000 1.197 265 A CA 1.876 53.897 52.037 -0.027 0.000 0.637 265 A CB -1.426 17.535 19.000 -0.064 0.000 0.827 265 A HN 0.821 nan 8.150 nan 0.000 0.450 266 H N -0.567 118.490 119.070 -0.021 0.000 2.307 266 H HA -0.010 4.546 4.556 0.000 0.000 0.303 266 H C 1.034 176.351 175.328 -0.019 0.000 1.073 266 H CA 1.453 57.491 56.048 -0.016 0.000 1.338 266 H CB -0.370 29.385 29.762 -0.011 0.000 1.389 266 H HN 0.648 nan 8.280 nan 0.000 0.503 267 T N -0.428 114.193 114.554 0.111 0.000 2.940 267 T HA 0.380 4.728 4.350 -0.002 0.000 0.288 267 T C -2.674 172.025 174.700 -0.001 0.000 1.045 267 T CA -2.138 59.987 62.100 0.042 0.000 1.018 267 T CB 2.579 71.469 68.868 0.036 0.000 1.151 267 T HN -0.058 nan 8.240 nan 0.000 0.529 268 P HA 0.165 nan 4.420 nan 0.000 0.274 268 P C 0.924 178.176 177.300 -0.080 0.000 1.237 268 P CA -0.683 62.396 63.100 -0.034 0.000 0.793 268 P CB 0.725 32.415 31.700 -0.016 0.000 0.977 269 L N 2.697 123.852 121.223 -0.114 0.000 1.978 269 L HA -0.194 4.145 4.340 -0.002 0.000 0.218 269 L C 2.705 179.389 176.870 -0.310 0.000 1.075 269 L CA 1.996 56.681 54.840 -0.260 0.000 0.767 269 L CB -1.176 40.761 42.059 -0.203 0.000 0.890 269 L HN 0.398 nan 8.230 nan 0.000 0.434 270 R N -1.192 119.263 120.500 -0.075 0.000 2.091 270 R HA -0.177 4.161 4.340 -0.002 0.000 0.238 270 R C 2.131 178.475 176.300 0.074 0.000 1.136 270 R CA 1.375 57.528 56.100 0.087 0.000 0.959 270 R CB -0.525 29.838 30.300 0.105 0.000 0.856 270 R HN 0.556 nan 8.270 nan 0.000 0.437 271 A N 1.026 123.856 122.820 0.017 0.000 1.940 271 A HA -0.149 4.169 4.320 -0.002 0.000 0.219 271 A C 2.142 179.752 177.584 0.043 0.000 1.176 271 A CA 1.208 53.261 52.037 0.028 0.000 0.631 271 A CB -0.469 18.537 19.000 0.010 0.000 0.814 271 A HN 0.214 nan 8.150 nan 0.000 0.446 272 L N -2.139 119.081 121.223 -0.004 0.000 2.109 272 L HA -0.088 4.251 4.340 -0.002 0.000 0.207 272 L C 2.380 179.361 176.870 0.185 0.000 1.086 272 L CA 0.817 55.692 54.840 0.058 0.000 0.760 272 L CB -0.607 41.412 42.059 -0.067 0.000 0.910 272 L HN 0.293 nan 8.230 nan 0.000 0.437 273 F N 0.926 120.935 119.950 0.098 0.000 2.171 273 F HA -0.203 4.323 4.527 -0.001 0.000 0.300 273 F C 2.326 178.177 175.800 0.084 0.000 1.090 273 F CA 0.977 59.028 58.000 0.084 0.000 1.293 273 F CB -0.656 38.374 39.000 0.051 0.000 1.013 273 F HN 0.143 nan 8.300 nan 0.000 0.486 274 D N -0.097 120.455 120.400 0.252 0.000 2.091 274 D HA -0.112 4.527 4.640 -0.002 0.000 0.199 274 D C 2.272 178.627 176.300 0.092 0.000 0.980 274 D CA 0.970 55.049 54.000 0.133 0.000 0.831 274 D CB -0.314 40.538 40.800 0.085 0.000 0.987 274 D HN 0.154 nan 8.370 nan 0.000 0.460 275 K N -0.002 120.444 120.400 0.077 0.000 2.032 275 K HA -0.168 4.150 4.320 -0.002 0.000 0.218 275 K C 1.762 178.314 176.600 -0.079 0.000 1.054 275 K CA 1.259 57.526 56.287 -0.034 0.000 0.941 275 K CB -0.258 32.194 32.500 -0.080 0.000 0.720 275 K HN 0.418 nan 8.250 nan 0.000 0.449 276 H N 0.243 119.352 119.070 0.064 0.000 2.533 276 H HA 0.144 4.698 4.556 -0.003 0.000 0.271 276 H C -0.183 175.185 175.328 0.067 0.000 1.000 276 H CA 0.167 56.256 56.048 0.068 0.000 1.149 276 H CB 0.241 30.058 29.762 0.093 0.000 1.375 276 H HN 0.181 nan 8.280 nan 0.000 0.582 277 R N 0.020 120.601 120.500 0.136 0.000 3.336 277 R HA -0.124 4.214 4.340 -0.002 0.000 0.260 277 R C -0.576 175.769 176.300 0.074 0.000 1.032 277 R CA 0.063 56.198 56.100 0.057 0.000 0.693 277 R CB -2.313 27.989 30.300 0.004 0.000 1.134 277 R HN -0.032 nan 8.270 nan 0.000 0.433 278 V N 1.244 121.235 119.914 0.130 0.000 2.479 278 V HA 0.010 4.129 4.120 -0.002 0.000 0.281 278 V C 1.037 177.174 176.094 0.071 0.000 1.031 278 V CA -0.109 62.261 62.300 0.117 0.000 1.038 278 V CB 0.074 31.949 31.823 0.087 0.000 0.981 278 V HN 0.232 nan 8.190 nan 0.000 0.478 279 W N 4.273 125.525 121.300 -0.079 0.000 2.484 279 W HA -0.028 4.630 4.660 -0.003 0.000 0.337 279 W C 1.700 178.139 176.519 -0.133 0.000 1.214 279 W CA 0.362 57.651 57.345 -0.094 0.000 1.296 279 W CB 0.221 29.619 29.460 -0.103 0.000 1.174 279 W HN 0.621 nan 8.180 nan 0.000 0.564 280 Q N 2.621 122.473 119.800 0.085 0.000 2.045 280 Q HA -0.282 4.056 4.340 -0.002 0.000 0.206 280 Q C 1.910 177.905 176.000 -0.010 0.000 0.991 280 Q CA 2.308 58.112 55.803 0.002 0.000 0.851 280 Q CB -0.689 28.050 28.738 0.001 0.000 0.911 280 Q HN 0.743 nan 8.270 nan 0.000 0.418 281 N N 0.569 119.301 118.700 0.053 0.000 2.104 281 N HA -0.180 4.559 4.740 -0.002 0.000 0.190 281 N C 1.595 177.073 175.510 -0.054 0.000 1.024 281 N CA 1.198 54.249 53.050 0.003 0.000 0.853 281 N CB -0.478 38.018 38.487 0.014 0.000 1.008 281 N HN 0.083 nan 8.380 nan 0.000 0.424 282 R N 0.633 121.099 120.500 -0.056 0.000 2.096 282 R HA 0.033 4.371 4.340 -0.002 0.000 0.235 282 R C 2.140 178.321 176.300 -0.199 0.000 1.127 282 R CA 1.038 57.071 56.100 -0.112 0.000 0.968 282 R CB -0.462 29.783 30.300 -0.091 0.000 0.861 282 R HN 0.504 nan 8.270 nan 0.000 0.440 283 R N -0.274 120.028 120.500 -0.330 0.000 2.133 283 R HA -0.135 4.204 4.340 -0.002 0.000 0.247 283 R C 2.363 178.403 176.300 -0.433 0.000 1.151 283 R CA 1.532 57.179 56.100 -0.755 0.000 0.971 283 R CB -0.773 28.987 30.300 -0.899 0.000 0.866 283 R HN 0.324 nan 8.270 nan 0.000 0.447 284 G N 1.360 110.049 108.800 -0.185 0.000 2.414 284 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.215 284 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.215 284 G C 1.465 176.351 174.900 -0.024 0.000 1.188 284 G CA 0.680 45.747 45.100 -0.054 0.000 0.783 284 G HN 0.211 nan 8.290 nan 0.000 0.537 285 M N -0.172 119.399 119.600 -0.050 0.000 2.144 285 M HA -0.091 4.388 4.480 -0.002 0.000 0.260 285 M C 2.536 178.832 176.300 -0.007 0.000 1.067 285 M CA 1.519 56.799 55.300 -0.033 0.000 1.095 285 M CB -0.136 32.431 32.600 -0.056 0.000 1.365 285 M HN 0.170 nan 8.290 nan 0.000 0.406 286 M N -0.589 119.008 119.600 -0.005 0.000 2.099 286 M HA -0.076 4.402 4.480 -0.002 0.000 0.262 286 M C 2.293 178.701 176.300 0.181 0.000 1.067 286 M CA 1.694 57.045 55.300 0.085 0.000 1.124 286 M CB -1.613 31.066 32.600 0.132 0.000 1.353 286 M HN 0.483 nan 8.290 nan 0.000 0.410 287 G N 0.663 109.627 108.800 0.272 0.000 2.586 287 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.218 287 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.218 287 G C 1.248 176.209 174.900 0.103 0.000 1.216 287 G CA 1.779 47.017 45.100 0.231 0.000 0.786 287 G HN 0.516 nan 8.290 nan 0.000 0.583 288 E N 1.079 121.320 120.200 0.068 0.000 2.086 288 E HA -0.179 4.170 4.350 -0.002 0.000 0.205 288 E C 2.637 179.251 176.600 0.023 0.000 1.027 288 E CA 2.315 58.735 56.400 0.034 0.000 0.830 288 E CB -0.793 28.917 29.700 0.016 0.000 0.751 288 E HN 0.381 nan 8.360 nan 0.000 0.456 289 A N 0.511 123.344 122.820 0.021 0.000 1.865 289 A HA -0.187 4.131 4.320 -0.002 0.000 0.217 289 A C 2.461 180.052 177.584 0.012 0.000 1.191 289 A CA 1.821 53.861 52.037 0.006 0.000 0.623 289 A CB -1.057 17.942 19.000 -0.002 0.000 0.826 289 A HN 0.381 nan 8.150 nan 0.000 0.444 290 L N -0.275 120.965 121.223 0.028 0.000 2.013 290 L HA -0.256 4.083 4.340 -0.002 0.000 0.212 290 L C 2.397 179.271 176.870 0.007 0.000 1.073 290 L CA 1.548 56.396 54.840 0.014 0.000 0.753 290 L CB -0.567 41.502 42.059 0.015 0.000 0.890 290 L HN 0.428 nan 8.230 nan 0.000 0.432 291 N N -0.369 118.339 118.700 0.015 0.000 2.364 291 N HA -0.201 4.538 4.740 -0.002 0.000 0.183 291 N C 1.905 177.420 175.510 0.007 0.000 1.022 291 N CA 1.068 54.123 53.050 0.010 0.000 0.883 291 N CB -0.079 38.417 38.487 0.016 0.000 0.965 291 N HN 0.345 nan 8.380 nan 0.000 0.438 292 R N -0.157 120.347 120.500 0.008 0.000 2.156 292 R HA 0.177 4.516 4.340 -0.002 0.000 0.207 292 R C 0.144 176.452 176.300 0.012 0.000 1.040 292 R CA 0.207 56.312 56.100 0.008 0.000 1.013 292 R CB 0.281 30.584 30.300 0.004 0.000 0.931 292 R HN 0.016 nan 8.270 nan 0.000 0.465 293 L N 1.976 123.203 121.223 0.007 0.000 2.309 293 L HA 0.312 4.650 4.340 -0.002 0.000 0.282 293 L C 0.091 176.962 176.870 0.001 0.000 1.036 293 L CA -0.885 53.959 54.840 0.006 0.000 0.806 293 L CB 1.825 43.883 42.059 -0.001 0.000 1.220 293 L HN 0.146 nan 8.230 nan 0.000 0.429 294 S N 0.844 116.545 115.700 0.002 0.000 2.592 294 S HA 0.065 4.534 4.470 -0.002 0.000 0.271 294 S C 0.668 175.264 174.600 -0.007 0.000 1.326 294 S CA -0.554 57.645 58.200 -0.003 0.000 1.024 294 S CB 1.387 64.585 63.200 -0.003 0.000 0.921 294 S HN 0.764 nan 8.310 nan 0.000 0.527 295 Q N 1.036 120.832 119.800 -0.007 0.000 2.368 295 Q HA -0.126 4.213 4.340 -0.002 0.000 0.210 295 Q C 1.194 177.189 176.000 -0.009 0.000 0.982 295 Q CA 1.838 57.637 55.803 -0.007 0.000 0.884 295 Q CB -0.437 28.298 28.738 -0.004 0.000 0.933 295 Q HN 0.938 nan 8.270 nan 0.000 0.460 296 T N -0.569 113.980 114.554 -0.009 0.000 2.953 296 T HA -0.039 4.309 4.350 -0.002 0.000 0.247 296 T C 1.488 176.178 174.700 -0.016 0.000 1.029 296 T CA 0.629 62.722 62.100 -0.012 0.000 1.144 296 T CB -0.103 68.757 68.868 -0.012 0.000 0.870 296 T HN 0.298 nan 8.240 nan 0.000 0.446 297 Q N 0.627 120.418 119.800 -0.016 0.000 2.112 297 Q HA -0.086 4.253 4.340 -0.002 0.000 0.206 297 Q C 2.258 178.247 176.000 -0.019 0.000 0.987 297 Q CA 1.275 57.066 55.803 -0.019 0.000 0.858 297 Q CB -0.449 28.282 28.738 -0.011 0.000 0.905 297 Q HN 0.459 nan 8.270 nan 0.000 0.420 298 L N -0.152 121.061 121.223 -0.017 0.000 1.994 298 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 298 L C 2.631 179.489 176.870 -0.019 0.000 1.071 298 L CA 1.291 56.119 54.840 -0.020 0.000 0.745 298 L CB -0.496 41.552 42.059 -0.018 0.000 0.892 298 L HN 0.243 nan 8.230 nan 0.000 0.431 299 R N -0.146 120.345 120.500 -0.016 0.000 2.153 299 R HA -0.247 4.091 4.340 -0.002 0.000 0.252 299 R C 2.273 178.563 176.300 -0.016 0.000 1.158 299 R CA 1.908 57.999 56.100 -0.015 0.000 0.975 299 R CB -0.100 30.193 30.300 -0.012 0.000 0.871 299 R HN 0.552 nan 8.270 nan 0.000 0.450 300 Q N -0.853 118.936 119.800 -0.019 0.000 2.020 300 Q HA -0.057 4.281 4.340 -0.002 0.000 0.198 300 Q C 2.243 178.230 176.000 -0.020 0.000 0.974 300 Q CA 1.127 56.917 55.803 -0.021 0.000 0.829 300 Q CB -0.165 28.557 28.738 -0.027 0.000 0.894 300 Q HN 0.357 nan 8.270 nan 0.000 0.433 301 A N 1.175 123.982 122.820 -0.022 0.000 1.869 301 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 301 A C 2.431 180.003 177.584 -0.019 0.000 1.203 301 A CA 2.032 54.055 52.037 -0.022 0.000 0.638 301 A CB -1.222 17.759 19.000 -0.031 0.000 0.831 301 A HN 0.217 nan 8.150 nan 0.000 0.450 302 V N -0.075 119.828 119.914 -0.019 0.000 2.324 302 V HA -0.365 3.754 4.120 -0.002 0.000 0.250 302 V C 2.764 178.850 176.094 -0.015 0.000 1.060 302 V CA 2.569 64.859 62.300 -0.016 0.000 1.042 302 V CB -0.781 31.033 31.823 -0.015 0.000 0.650 302 V HN 0.743 nan 8.190 nan 0.000 0.450 303 Q N -1.018 118.773 119.800 -0.015 0.000 2.050 303 Q HA -0.228 4.111 4.340 -0.002 0.000 0.202 303 Q C 2.270 178.261 176.000 -0.015 0.000 0.980 303 Q CA 1.938 57.732 55.803 -0.015 0.000 0.840 303 Q CB -0.163 28.566 28.738 -0.015 0.000 0.898 303 Q HN 0.562 nan 8.270 nan 0.000 0.424 304 L N 0.452 121.667 121.223 -0.013 0.000 2.201 304 L HA -0.150 4.189 4.340 -0.002 0.000 0.212 304 L C 2.083 178.948 176.870 -0.009 0.000 1.105 304 L CA 0.896 55.730 54.840 -0.010 0.000 0.775 304 L CB -0.258 41.797 42.059 -0.005 0.000 0.913 304 L HN 0.271 nan 8.230 nan 0.000 0.440 305 L N -1.400 119.817 121.223 -0.009 0.000 2.109 305 L HA -0.129 4.209 4.340 -0.002 0.000 0.207 305 L C 2.277 179.137 176.870 -0.018 0.000 1.086 305 L CA 2.029 56.864 54.840 -0.008 0.000 0.760 305 L CB -0.743 41.312 42.059 -0.007 0.000 0.910 305 L HN 0.249 nan 8.230 nan 0.000 0.437 306 T N -0.950 113.593 114.554 -0.019 0.000 2.777 306 T HA -0.138 4.211 4.350 -0.002 0.000 0.266 306 T C 2.038 176.720 174.700 -0.030 0.000 1.040 306 T CA 0.998 63.083 62.100 -0.024 0.000 1.141 306 T CB -0.190 68.665 68.868 -0.021 0.000 0.868 306 T HN 0.265 nan 8.240 nan 0.000 0.444 307 R N 0.667 121.151 120.500 -0.025 0.000 2.103 307 R HA -0.155 4.184 4.340 -0.002 0.000 0.242 307 R C 2.946 179.224 176.300 -0.036 0.000 1.142 307 R CA 2.028 58.111 56.100 -0.028 0.000 0.960 307 R CB -0.669 29.619 30.300 -0.020 0.000 0.858 307 R HN 0.595 nan 8.270 nan 0.000 0.439 308 T N -1.814 112.718 114.554 -0.037 0.000 2.851 308 T HA -0.136 4.212 4.350 -0.002 0.000 0.262 308 T C 1.764 176.422 174.700 -0.070 0.000 1.043 308 T CA 1.245 63.314 62.100 -0.052 0.000 1.140 308 T CB -0.089 68.747 68.868 -0.054 0.000 0.872 308 T HN 0.299 nan 8.240 nan 0.000 0.446 309 E N 1.199 121.360 120.200 -0.064 0.000 2.048 309 E HA -0.159 4.190 4.350 -0.002 0.000 0.202 309 E C 2.188 178.737 176.600 -0.085 0.000 1.021 309 E CA 1.695 58.052 56.400 -0.072 0.000 0.825 309 E CB -0.753 28.914 29.700 -0.054 0.000 0.756 309 E HN 0.578 nan 8.360 nan 0.000 0.454 310 L N 0.040 121.218 121.223 -0.076 0.000 1.989 310 L HA -0.213 4.126 4.340 -0.002 0.000 0.211 310 L C 2.677 179.479 176.870 -0.112 0.000 1.071 310 L CA 1.949 56.735 54.840 -0.090 0.000 0.749 310 L CB -0.754 41.264 42.059 -0.068 0.000 0.890 310 L HN 0.320 nan 8.230 nan 0.000 0.431 311 T N 0.173 114.675 114.554 -0.087 0.000 2.721 311 T HA -0.257 4.091 4.350 -0.002 0.000 0.268 311 T C 1.674 176.309 174.700 -0.109 0.000 1.038 311 T CA 1.794 63.844 62.100 -0.083 0.000 1.145 311 T CB -0.263 68.573 68.868 -0.054 0.000 0.858 311 T HN 0.136 nan 8.240 nan 0.000 0.459 312 L N 0.827 121.981 121.223 -0.115 0.000 2.023 312 L HA 0.091 4.430 4.340 -0.002 0.000 0.205 312 L C 1.783 178.542 176.870 -0.186 0.000 1.073 312 L CA 1.830 56.599 54.840 -0.118 0.000 0.745 312 L CB -0.272 41.722 42.059 -0.108 0.000 0.900 312 L HN 0.061 nan 8.230 nan 0.000 0.435 313 K N -1.195 119.074 120.400 -0.219 0.000 2.358 313 K HA 0.067 4.385 4.320 -0.002 0.000 0.197 313 K C 1.218 177.534 176.600 -0.474 0.000 1.025 313 K CA 0.585 56.708 56.287 -0.274 0.000 1.104 313 K CB 0.470 32.887 32.500 -0.138 0.000 0.855 313 K HN 0.614 nan 8.250 nan 0.000 0.531 314 Q N -0.457 119.035 119.800 -0.514 0.000 2.563 314 Q HA 0.061 4.400 4.340 -0.002 0.000 0.236 314 Q C 0.549 176.218 176.000 -0.552 0.000 0.792 314 Q CA 0.020 55.527 55.803 -0.493 0.000 0.960 314 Q CB 0.297 28.901 28.738 -0.223 0.000 1.304 314 Q HN -0.079 nan 8.270 nan 0.000 0.566 315 D N 0.256 120.450 120.400 -0.345 0.000 2.340 315 D HA 0.053 4.692 4.640 -0.002 0.000 0.220 315 D C -0.490 175.775 176.300 -0.059 0.000 1.039 315 D CA 0.069 53.979 54.000 -0.150 0.000 0.866 315 D CB -0.055 40.701 40.800 -0.073 0.000 0.913 315 D HN 0.319 nan 8.370 nan 0.000 0.523 316 Y N -0.384 119.910 120.300 -0.010 0.000 3.305 316 Y HA -0.257 4.292 4.550 -0.002 0.000 0.214 316 Y C 1.410 177.307 175.900 -0.006 0.000 1.185 316 Y CA 0.075 58.169 58.100 -0.009 0.000 1.326 316 Y CB -1.810 36.647 38.460 -0.005 0.000 1.367 316 Y HN -0.052 nan 8.280 nan 0.000 0.588 317 G N 0.151 108.988 108.800 0.063 0.000 2.544 317 G HA2 0.242 4.200 3.960 -0.002 0.000 0.242 317 G HA3 0.242 4.200 3.960 -0.002 0.000 0.242 317 G C 0.503 175.435 174.900 0.053 0.000 1.247 317 G CA -0.262 44.866 45.100 0.046 0.000 0.840 317 G HN 0.390 nan 8.290 nan 0.000 0.578 318 Q N 0.967 120.800 119.800 0.056 0.000 2.089 318 Q HA -0.013 4.326 4.340 -0.002 0.000 0.195 318 Q C 2.783 178.825 176.000 0.070 0.000 0.963 318 Q CA 1.369 57.214 55.803 0.070 0.000 0.834 318 Q CB -0.505 28.271 28.738 0.064 0.000 0.906 318 Q HN 0.574 nan 8.270 nan 0.000 0.452 319 S N 1.148 116.877 115.700 0.049 0.000 2.444 319 S HA -0.339 4.130 4.470 -0.002 0.000 0.274 319 S C 2.042 176.667 174.600 0.042 0.000 1.130 319 S CA 1.892 60.118 58.200 0.045 0.000 1.243 319 S CB -1.412 61.800 63.200 0.021 0.000 1.166 319 S HN 0.246 nan 8.310 nan 0.000 0.439 320 V N 0.352 120.252 119.914 -0.022 0.000 2.406 320 V HA -0.392 3.727 4.120 -0.002 0.000 0.243 320 V C 1.995 177.978 176.094 -0.185 0.000 1.103 320 V CA 2.722 64.940 62.300 -0.136 0.000 1.094 320 V CB -1.448 30.232 31.823 -0.237 0.000 0.922 320 V HN 0.616 nan 8.190 nan 0.000 0.467 321 W N -0.435 120.845 121.300 -0.033 0.000 2.379 321 W HA 0.046 4.704 4.660 -0.003 0.000 0.307 321 W C 2.654 179.158 176.519 -0.026 0.000 1.200 321 W CA 1.584 58.898 57.345 -0.052 0.000 1.297 321 W CB -0.676 28.747 29.460 -0.063 0.000 1.140 321 W HN 0.283 nan 8.180 nan 0.000 0.507 322 A N 0.768 123.712 122.820 0.208 0.000 1.892 322 A HA -0.273 4.046 4.320 -0.002 0.000 0.218 322 A C 1.737 179.379 177.584 0.096 0.000 1.188 322 A CA 1.998 54.114 52.037 0.132 0.000 0.631 322 A CB -0.917 18.140 19.000 0.094 0.000 0.822 322 A HN 0.418 nan 8.150 nan 0.000 0.447 323 E N -0.319 119.914 120.200 0.055 0.000 2.331 323 E HA -0.143 4.206 4.350 -0.002 0.000 0.199 323 E C 1.714 178.346 176.600 0.052 0.000 1.008 323 E CA 0.961 57.380 56.400 0.032 0.000 0.843 323 E CB -0.268 29.428 29.700 -0.007 0.000 0.761 323 E HN 0.686 nan 8.360 nan 0.000 0.507 324 L N 0.393 121.657 121.223 0.068 0.000 2.316 324 L HA -0.016 4.323 4.340 -0.002 0.000 0.207 324 L C 2.311 179.317 176.870 0.226 0.000 1.070 324 L CA 0.280 55.206 54.840 0.144 0.000 0.820 324 L CB -0.167 41.912 42.059 0.033 0.000 0.992 324 L HN -0.009 nan 8.230 nan 0.000 0.466 325 E N 0.740 121.054 120.200 0.190 0.000 2.097 325 E HA -0.218 4.131 4.350 -0.002 0.000 0.196 325 E C 2.022 178.720 176.600 0.163 0.000 1.000 325 E CA 1.535 58.047 56.400 0.187 0.000 0.804 325 E CB -0.237 29.551 29.700 0.145 0.000 0.740 325 E HN 0.565 nan 8.360 nan 0.000 0.454 326 G N 1.763 110.638 108.800 0.125 0.000 2.505 326 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.214 326 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.214 326 G C 1.507 176.465 174.900 0.097 0.000 1.237 326 G CA 0.643 45.801 45.100 0.096 0.000 0.802 326 G HN 0.184 nan 8.290 nan 0.000 0.549 327 L N 1.383 122.661 121.223 0.091 0.000 2.151 327 L HA -0.227 4.111 4.340 -0.002 0.000 0.219 327 L C 2.923 179.837 176.870 0.072 0.000 1.083 327 L CA 2.481 57.366 54.840 0.075 0.000 0.782 327 L CB -0.907 41.209 42.059 0.095 0.000 0.891 327 L HN 0.248 nan 8.230 nan 0.000 0.439 328 S N -0.689 115.098 115.700 0.144 0.000 2.349 328 S HA -0.189 4.279 4.470 -0.002 0.000 0.216 328 S C 1.883 176.529 174.600 0.076 0.000 1.033 328 S CA 1.564 59.829 58.200 0.109 0.000 1.021 328 S CB -0.584 62.779 63.200 0.270 0.000 0.968 328 S HN 0.493 nan 8.310 nan 0.000 0.426 329 L N 1.178 122.472 121.223 0.119 0.000 2.011 329 L HA -0.236 4.103 4.340 -0.002 0.000 0.225 329 L C 2.525 179.515 176.870 0.200 0.000 1.084 329 L CA 1.488 56.416 54.840 0.147 0.000 0.791 329 L CB -0.938 41.219 42.059 0.162 0.000 0.898 329 L HN 0.297 nan 8.230 nan 0.000 0.440 330 L N 0.286 121.583 121.223 0.122 0.000 2.034 330 L HA -0.223 4.115 4.340 -0.002 0.000 0.217 330 L C 1.817 178.761 176.870 0.123 0.000 1.077 330 L CA 1.825 56.708 54.840 0.072 0.000 0.769 330 L CB -0.542 41.517 42.059 -0.000 0.000 0.890 330 L HN 0.176 nan 8.230 nan 0.000 0.435 331 L N -0.178 121.080 121.223 0.058 0.000 2.873 331 L HA 0.018 4.357 4.340 -0.002 0.000 0.252 331 L C -0.111 176.775 176.870 0.027 0.000 1.266 331 L CA -0.351 54.497 54.840 0.014 0.000 1.111 331 L CB -0.731 41.287 42.059 -0.067 0.000 1.440 331 L HN 0.351 nan 8.230 nan 0.000 0.427 332 C N -0.848 118.520 119.300 0.115 0.000 3.235 332 C HA 0.390 4.849 4.460 -0.002 0.000 0.198 332 C C 0.147 175.055 174.990 -0.137 0.000 1.527 332 C CA -0.679 58.339 59.018 0.000 0.000 1.167 332 C CB -0.852 26.854 27.740 -0.057 0.000 1.938 332 C HN 0.462 nan 8.230 nan 0.000 0.593 333 H N 0.000 119.062 119.070 -0.013 0.000 2.539 333 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 333 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 333 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 333 H HN 0.000 nan 8.280 nan 0.000 0.496