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 1i2s_1_B DATA FIRST_RESID 31 DATA SEQUENCE DDFAKLEEQF DAKLGIFALD TGTNRTVXTY RPDERFAFAS TIKALTVGVL DATA SEQUENCE LQQXXKSIED LNQRITYTRD DLVNYNPITE KHVDTGMTLK ELADASLRYS DATA SEQUENCE DNTAQNLILK QIGGPESLKK ELRKIGDEVT NPERFEPELN EVNPGETQDT DATA SEQUENCE STARALATSL QAFALEDKLP SEKRELLIDW MKRNTTGDAL IRAGVPEGWE DATA SEQUENCE VADKTGAGXS YGTRNDIAII WPXPKGDPVV LAVLSSRDKK DAKYDDKLIA DATA SEQUENCE EATKVVLKAL 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.232 176.300 -0.113 0.000 2.045 31 D CA 0.000 53.980 54.000 -0.032 0.000 0.868 31 D CB 0.000 40.813 40.800 0.022 0.000 0.688 32 D N -0.538 119.704 120.400 -0.263 0.000 2.183 32 D HA -0.010 4.629 4.640 -0.001 0.000 0.203 32 D C 1.627 177.718 176.300 -0.348 0.000 0.969 32 D CA 0.982 54.784 54.000 -0.331 0.000 0.842 32 D CB -0.008 40.513 40.800 -0.464 0.000 0.957 32 D HN 0.211 nan 8.370 nan 0.000 0.484 33 F N 1.709 121.474 119.950 -0.307 0.000 2.206 33 F HA -0.001 4.526 4.527 -0.001 0.000 0.298 33 F C 2.576 178.130 175.800 -0.410 0.000 1.090 33 F CA 0.403 58.072 58.000 -0.552 0.000 1.323 33 F CB -0.936 37.271 39.000 -1.323 0.000 1.028 33 F HN -0.109 nan 8.300 nan 0.000 0.492 34 A N 0.075 122.850 122.820 -0.076 0.000 1.933 34 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 34 A C 2.258 179.889 177.584 0.079 0.000 1.175 34 A CA 1.529 53.628 52.037 0.104 0.000 0.628 34 A CB -0.583 18.512 19.000 0.158 0.000 0.814 34 A HN 0.325 nan 8.150 nan 0.000 0.444 35 K N -0.502 119.916 120.400 0.029 0.000 2.097 35 K HA 0.024 4.344 4.320 -0.001 0.000 0.205 35 K C 1.842 178.488 176.600 0.078 0.000 1.050 35 K CA 1.134 57.441 56.287 0.035 0.000 0.938 35 K CB -0.334 32.164 32.500 -0.002 0.000 0.718 35 K HN 0.444 nan 8.250 nan 0.000 0.442 36 L N 1.232 122.512 121.223 0.095 0.000 2.046 36 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 36 L C 2.270 179.302 176.870 0.269 0.000 1.077 36 L CA 1.330 56.297 54.840 0.212 0.000 0.747 36 L CB -0.293 41.858 42.059 0.154 0.000 0.896 36 L HN 0.235 nan 8.230 nan 0.000 0.432 37 E N -0.487 119.826 120.200 0.188 0.000 2.077 37 E HA -0.260 4.090 4.350 -0.001 0.000 0.193 37 E C 2.066 178.775 176.600 0.181 0.000 0.989 37 E CA 1.077 57.599 56.400 0.204 0.000 0.800 37 E CB 0.025 29.853 29.700 0.213 0.000 0.746 37 E HN 0.283 nan 8.360 nan 0.000 0.452 38 E N 1.132 121.414 120.200 0.135 0.000 2.047 38 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 38 E C 1.963 178.597 176.600 0.056 0.000 0.987 38 E CA 1.254 57.707 56.400 0.089 0.000 0.799 38 E CB -0.063 29.674 29.700 0.062 0.000 0.752 38 E HN 0.251 nan 8.360 nan 0.000 0.449 39 Q N -1.201 118.623 119.800 0.040 0.000 2.084 39 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 39 Q C 1.649 177.518 176.000 -0.218 0.000 0.978 39 Q CA 1.455 57.193 55.803 -0.110 0.000 0.844 39 Q CB -0.159 28.476 28.738 -0.172 0.000 0.898 39 Q HN 0.280 nan 8.270 nan 0.000 0.426 40 F N 0.193 120.169 119.950 0.042 0.000 2.765 40 F HA 0.062 4.589 4.527 -0.001 0.000 0.302 40 F C 0.129 175.965 175.800 0.060 0.000 1.111 40 F CA 0.177 58.207 58.000 0.050 0.000 1.359 40 F CB 0.326 39.360 39.000 0.058 0.000 1.097 40 F HN 0.009 nan 8.300 nan 0.000 0.577 41 D N 0.827 121.332 120.400 0.175 0.000 2.697 41 D HA -0.168 4.471 4.640 -0.001 0.000 0.238 41 D C -0.332 176.071 176.300 0.171 0.000 1.152 41 D CA 0.746 54.829 54.000 0.137 0.000 0.666 41 D CB -0.722 40.134 40.800 0.093 0.000 1.037 41 D HN 0.351 nan 8.370 nan 0.000 0.423 42 A N 0.571 123.512 122.820 0.202 0.000 2.569 42 A HA 0.739 5.058 4.320 -0.001 0.000 0.290 42 A C -0.667 177.040 177.584 0.206 0.000 1.136 42 A CA -0.786 51.371 52.037 0.200 0.000 0.710 42 A CB 1.463 20.586 19.000 0.205 0.000 1.303 42 A HN 0.195 nan 8.150 nan 0.000 0.413 43 K N 0.547 121.087 120.400 0.233 0.000 2.182 43 K HA 0.722 5.041 4.320 -0.001 0.000 0.262 43 K C -1.565 175.246 176.600 0.352 0.000 0.957 43 K CA -0.319 56.140 56.287 0.287 0.000 0.842 43 K CB 0.957 33.606 32.500 0.248 0.000 1.099 43 K HN 0.603 nan 8.250 nan 0.000 0.438 44 L N 2.557 123.986 121.223 0.342 0.000 2.329 44 L HA 0.573 4.912 4.340 -0.001 0.000 0.279 44 L C 0.029 177.021 176.870 0.203 0.000 1.014 44 L CA -0.834 54.122 54.840 0.193 0.000 0.814 44 L CB 2.114 44.258 42.059 0.142 0.000 1.257 44 L HN 0.833 nan 8.230 nan 0.000 0.424 45 G N 4.420 113.114 108.800 -0.176 0.000 2.574 45 G HA2 0.712 4.671 3.960 -0.001 0.000 0.306 45 G HA3 0.712 4.671 3.960 -0.001 0.000 0.306 45 G C -1.075 173.713 174.900 -0.187 0.000 1.334 45 G CA -0.215 44.791 45.100 -0.157 0.000 0.954 45 G HN 0.409 nan 8.290 nan 0.000 0.500 46 I N 1.682 122.196 120.570 -0.093 0.000 2.582 46 I HA 0.533 4.702 4.170 -0.001 0.000 0.292 46 I C -1.474 174.650 176.117 0.012 0.000 1.066 46 I CA -0.885 60.339 61.300 -0.126 0.000 1.053 46 I CB 2.623 40.408 38.000 -0.359 0.000 1.241 46 I HN 0.433 nan 8.210 nan 0.000 0.421 47 F N 5.962 125.850 119.950 -0.103 0.000 2.585 47 F HA 0.801 5.327 4.527 -0.001 0.000 0.319 47 F C -1.006 174.765 175.800 -0.048 0.000 1.165 47 F CA -0.351 57.613 58.000 -0.060 0.000 0.949 47 F CB 1.368 40.340 39.000 -0.047 0.000 1.218 47 F HN 0.456 nan 8.300 nan 0.000 0.453 48 A N 5.822 128.162 122.820 -0.800 0.000 2.386 48 A HA 0.847 5.166 4.320 -0.001 0.000 0.311 48 A C -2.375 174.785 177.584 -0.708 0.000 1.068 48 A CA -0.685 51.040 52.037 -0.520 0.000 0.743 48 A CB 1.725 20.581 19.000 -0.240 0.000 1.258 48 A HN 0.940 nan 8.150 nan 0.000 0.429 49 L N 1.637 122.631 121.223 -0.383 0.000 2.439 49 L HA 0.585 4.925 4.340 -0.001 0.000 0.270 49 L C -1.290 175.514 176.870 -0.109 0.000 0.972 49 L CA -0.247 54.453 54.840 -0.235 0.000 0.836 49 L CB 2.024 44.053 42.059 -0.050 0.000 1.255 49 L HN 0.659 nan 8.230 nan 0.000 0.404 50 D N 2.485 122.836 120.400 -0.082 0.000 2.365 50 D HA 0.145 4.784 4.640 -0.001 0.000 0.237 50 D C 1.206 177.482 176.300 -0.040 0.000 1.190 50 D CA 0.410 54.378 54.000 -0.054 0.000 0.867 50 D CB 1.456 42.237 40.800 -0.032 0.000 1.050 50 D HN 0.745 nan 8.370 nan 0.000 0.491 51 T N 0.331 114.857 114.554 -0.046 0.000 2.929 51 T HA -0.053 4.296 4.350 -0.001 0.000 0.271 51 T C 1.810 176.499 174.700 -0.018 0.000 1.085 51 T CA 0.874 62.958 62.100 -0.026 0.000 1.125 51 T CB -0.164 68.685 68.868 -0.032 0.000 0.874 51 T HN 0.337 nan 8.240 nan 0.000 0.494 52 G N 1.280 110.066 108.800 -0.024 0.000 2.464 52 G HA2 0.034 3.993 3.960 -0.001 0.000 0.217 52 G HA3 0.034 3.993 3.960 -0.001 0.000 0.217 52 G C 1.579 176.474 174.900 -0.009 0.000 1.138 52 G CA 1.128 46.219 45.100 -0.015 0.000 0.793 52 G HN 0.695 nan 8.290 nan 0.000 0.539 53 T N -4.124 110.424 114.554 -0.010 0.000 3.016 53 T HA 0.152 4.501 4.350 -0.001 0.000 0.271 53 T C 1.009 175.708 174.700 -0.002 0.000 0.968 53 T CA 0.362 62.460 62.100 -0.004 0.000 0.891 53 T CB 0.144 69.010 68.868 -0.003 0.000 1.149 53 T HN 0.079 nan 8.240 nan 0.000 0.524 54 N N 1.413 120.111 118.700 -0.004 0.000 2.741 54 N HA -0.127 4.613 4.740 -0.001 0.000 0.250 54 N C -0.556 174.952 175.510 -0.002 0.000 1.115 54 N CA 0.480 53.532 53.050 0.004 0.000 0.724 54 N CB -0.939 37.556 38.487 0.013 0.000 1.090 54 N HN 0.610 nan 8.380 nan 0.000 0.558 55 R N 0.462 120.952 120.500 -0.016 0.000 2.410 55 R HA 0.416 4.755 4.340 -0.001 0.000 0.288 55 R C 0.752 177.015 176.300 -0.062 0.000 1.051 55 R CA 0.118 56.204 56.100 -0.022 0.000 1.021 55 R CB 1.041 31.332 30.300 -0.015 0.000 1.032 55 R HN 0.285 nan 8.270 nan 0.000 0.481 56 T N -1.720 112.789 114.554 -0.075 0.000 2.916 56 T HA 0.670 5.020 4.350 -0.001 0.000 0.292 56 T C -0.135 174.485 174.700 -0.133 0.000 1.064 56 T CA -0.726 61.267 62.100 -0.177 0.000 1.011 56 T CB 1.780 70.534 68.868 -0.191 0.000 1.152 56 T HN 0.209 nan 8.240 nan 0.000 0.510 60 Y N 1.812 122.034 120.300 -0.130 0.000 2.264 60 Y HA 0.489 5.038 4.550 -0.001 0.000 0.321 60 Y C 0.224 176.079 175.900 -0.075 0.000 1.199 60 Y CA -0.649 57.358 58.100 -0.155 0.000 1.175 60 Y CB 1.139 39.293 38.460 -0.511 0.000 1.213 60 Y HN 1.051 nan 8.280 nan 0.000 0.414 61 R N 4.333 124.608 120.500 -0.374 0.000 3.322 61 R HA -0.170 4.170 4.340 -0.001 0.000 0.253 61 R C -2.237 174.059 176.300 -0.007 0.000 0.987 61 R CA 0.698 56.685 56.100 -0.188 0.000 0.666 61 R CB -0.856 29.351 30.300 -0.155 0.000 1.072 61 R HN 0.501 nan 8.270 nan 0.000 0.447 62 P HA -0.123 nan 4.420 nan 0.000 0.223 62 P C 0.188 177.514 177.300 0.043 0.000 1.151 62 P CA 1.135 64.285 63.100 0.084 0.000 0.787 62 P CB 0.262 32.065 31.700 0.173 0.000 0.788 63 D N -0.345 120.068 120.400 0.021 0.000 2.501 63 D HA 0.121 4.761 4.640 -0.001 0.000 0.226 63 D C 0.230 176.538 176.300 0.014 0.000 1.198 63 D CA 0.037 54.039 54.000 0.004 0.000 0.830 63 D CB 0.704 41.491 40.800 -0.021 0.000 1.014 63 D HN 0.306 nan 8.370 nan 0.000 0.496 64 E N 1.204 121.439 120.200 0.059 0.000 2.249 64 E HA 0.278 4.628 4.350 -0.001 0.000 0.280 64 E C 0.187 176.823 176.600 0.059 0.000 1.016 64 E CA -0.455 55.952 56.400 0.012 0.000 0.830 64 E CB 1.931 31.627 29.700 -0.007 0.000 1.081 64 E HN -0.097 nan 8.360 nan 0.000 0.395 65 R N 2.179 122.629 120.500 -0.083 0.000 2.490 65 R HA 0.345 4.685 4.340 -0.001 0.000 0.280 65 R C -0.704 175.465 176.300 -0.218 0.000 1.077 65 R CA 0.203 56.274 56.100 -0.048 0.000 1.065 65 R CB 0.474 30.723 30.300 -0.085 0.000 1.003 65 R HN 0.315 nan 8.270 nan 0.000 0.470 66 F N -0.112 119.808 119.950 -0.050 0.000 2.599 66 F HA 0.400 4.926 4.527 -0.001 0.000 0.311 66 F C 0.036 175.783 175.800 -0.090 0.000 1.076 66 F CA -1.015 56.950 58.000 -0.058 0.000 0.937 66 F CB 1.569 40.555 39.000 -0.024 0.000 1.282 66 F HN 0.497 nan 8.300 nan 0.000 0.460 67 A N 1.622 124.478 122.820 0.059 0.000 2.488 67 A HA 0.308 4.627 4.320 -0.001 0.000 0.249 67 A C 0.521 178.092 177.584 -0.022 0.000 1.083 67 A CA -0.184 51.774 52.037 -0.131 0.000 0.768 67 A CB -0.436 18.501 19.000 -0.105 0.000 1.017 67 A HN 0.736 nan 8.150 nan 0.000 0.496 68 F N 2.064 122.041 119.950 0.045 0.000 2.456 68 F HA 0.403 4.929 4.527 -0.001 0.000 0.298 68 F C 1.274 177.074 175.800 -0.000 0.000 1.104 68 F CA -0.116 57.896 58.000 0.020 0.000 1.435 68 F CB -1.561 37.444 39.000 0.008 0.000 1.078 68 F HN 1.054 nan 8.300 nan 0.000 0.546 69 A N 0.725 123.711 122.820 0.277 0.000 5.684 69 A HA -0.344 3.975 4.320 -0.001 0.000 0.306 69 A C 1.778 179.517 177.584 0.257 0.000 1.885 69 A CA 1.824 53.983 52.037 0.202 0.000 0.721 69 A CB -2.110 16.937 19.000 0.078 0.000 1.295 69 A HN 0.443 nan 8.150 nan 0.000 0.386 70 S N 0.320 116.090 115.700 0.116 0.000 2.537 70 S HA -0.029 4.441 4.470 -0.001 0.000 0.240 70 S C 1.907 176.526 174.600 0.033 0.000 0.981 70 S CA 1.932 60.174 58.200 0.071 0.000 0.948 70 S CB -0.870 62.352 63.200 0.038 0.000 0.759 70 S HN 1.558 nan 8.310 nan 0.000 0.531 71 T N 0.054 114.635 114.554 0.045 0.000 2.881 71 T HA -0.048 4.301 4.350 -0.001 0.000 0.270 71 T C 1.600 176.247 174.700 -0.088 0.000 1.068 71 T CA 0.626 62.721 62.100 -0.009 0.000 1.131 71 T CB -0.458 68.417 68.868 0.012 0.000 0.871 71 T HN 0.294 nan 8.240 nan 0.000 0.479 72 I N 1.516 121.989 120.570 -0.161 0.000 2.423 72 I HA -0.051 4.118 4.170 -0.001 0.000 0.254 72 I C 2.219 178.210 176.117 -0.211 0.000 1.151 72 I CA 0.951 62.030 61.300 -0.369 0.000 1.421 72 I CB -0.406 37.223 38.000 -0.619 0.000 1.079 72 I HN 0.204 nan 8.210 nan 0.000 0.431 73 K N 0.136 120.466 120.400 -0.116 0.000 2.152 73 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 73 K C 2.118 178.648 176.600 -0.115 0.000 1.048 73 K CA 1.363 57.591 56.287 -0.098 0.000 0.933 73 K CB -0.316 32.150 32.500 -0.056 0.000 0.721 73 K HN 0.454 nan 8.250 nan 0.000 0.447 74 A N 0.770 123.531 122.820 -0.098 0.000 1.929 74 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 74 A C 1.953 179.447 177.584 -0.149 0.000 1.176 74 A CA 1.053 53.040 52.037 -0.083 0.000 0.628 74 A CB -0.287 18.695 19.000 -0.030 0.000 0.816 74 A HN 0.083 nan 8.150 nan 0.000 0.444 75 L N -0.204 120.922 121.223 -0.162 0.000 2.093 75 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 75 L C 2.645 179.325 176.870 -0.317 0.000 1.085 75 L CA 2.239 56.955 54.840 -0.206 0.000 0.755 75 L CB -1.167 40.819 42.059 -0.122 0.000 0.904 75 L HN 0.349 nan 8.230 nan 0.000 0.435 76 T N -1.367 113.045 114.554 -0.237 0.000 2.746 76 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 76 T C 2.042 176.608 174.700 -0.223 0.000 1.039 76 T CA 1.394 63.371 62.100 -0.205 0.000 1.142 76 T CB -0.220 68.555 68.868 -0.156 0.000 0.866 76 T HN 0.080 nan 8.240 nan 0.000 0.444 77 V N 1.354 121.138 119.914 -0.216 0.000 2.427 77 V HA -0.075 4.045 4.120 -0.001 0.000 0.248 77 V C 2.825 178.767 176.094 -0.254 0.000 1.051 77 V CA 1.851 64.046 62.300 -0.175 0.000 1.048 77 V CB -1.282 30.474 31.823 -0.113 0.000 0.666 77 V HN 0.594 nan 8.190 nan 0.000 0.456 78 G N -0.200 108.290 108.800 -0.516 0.000 2.446 78 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 78 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 78 G C 1.668 176.056 174.900 -0.853 0.000 1.168 78 G CA 1.285 45.780 45.100 -1.009 0.000 0.771 78 G HN 0.391 nan 8.290 nan 0.000 0.551 79 V N 0.684 120.206 119.914 -0.653 0.000 2.427 79 V HA -0.104 4.015 4.120 -0.001 0.000 0.248 79 V C 2.668 178.704 176.094 -0.095 0.000 1.051 79 V CA 1.566 63.745 62.300 -0.201 0.000 1.048 79 V CB -0.311 31.455 31.823 -0.094 0.000 0.666 79 V HN 0.374 nan 8.190 nan 0.000 0.456 80 L N -0.276 120.877 121.223 -0.118 0.000 2.046 80 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 80 L C 2.124 178.988 176.870 -0.011 0.000 1.077 80 L CA 1.917 56.728 54.840 -0.050 0.000 0.747 80 L CB -0.430 41.596 42.059 -0.054 0.000 0.896 80 L HN 0.208 nan 8.230 nan 0.000 0.432 81 L N -0.957 120.257 121.223 -0.015 0.000 2.275 81 L HA -0.151 4.189 4.340 -0.001 0.000 0.215 81 L C 2.564 179.461 176.870 0.045 0.000 1.119 81 L CA 0.935 55.796 54.840 0.034 0.000 0.790 81 L CB -0.421 41.667 42.059 0.049 0.000 0.919 81 L HN 0.474 nan 8.230 nan 0.000 0.443 82 Q N -0.392 119.437 119.800 0.048 0.000 2.137 82 Q HA -0.079 4.260 4.340 -0.001 0.000 0.198 82 Q C 0.783 176.819 176.000 0.060 0.000 0.960 82 Q CA 0.814 56.670 55.803 0.089 0.000 0.847 82 Q CB 0.356 29.185 28.738 0.152 0.000 0.915 82 Q HN 0.543 nan 8.270 nan 0.000 0.448 87 S N 0.354 116.072 115.700 0.031 0.000 2.713 87 S HA 0.410 4.879 4.470 -0.001 0.000 0.283 87 S C 1.483 176.102 174.600 0.032 0.000 1.161 87 S CA -0.865 57.352 58.200 0.028 0.000 0.999 87 S CB 0.684 63.898 63.200 0.022 0.000 1.039 87 S HN 0.488 nan 8.310 nan 0.000 0.548 88 I N 0.800 121.385 120.570 0.025 0.000 2.423 88 I HA -0.115 4.054 4.170 -0.001 0.000 0.254 88 I C 2.174 178.308 176.117 0.029 0.000 1.151 88 I CA 1.416 62.730 61.300 0.024 0.000 1.421 88 I CB -1.509 36.495 38.000 0.006 0.000 1.079 88 I HN 0.653 nan 8.210 nan 0.000 0.431 89 E N 0.914 121.128 120.200 0.023 0.000 2.046 89 E HA -0.154 4.195 4.350 -0.001 0.000 0.190 89 E C 1.771 178.388 176.600 0.028 0.000 0.982 89 E CA 0.943 57.357 56.400 0.023 0.000 0.800 89 E CB -0.451 29.260 29.700 0.017 0.000 0.756 89 E HN 0.353 nan 8.360 nan 0.000 0.449 90 D N 0.335 120.752 120.400 0.029 0.000 2.228 90 D HA -0.154 4.486 4.640 -0.001 0.000 0.203 90 D C 1.808 178.131 176.300 0.038 0.000 0.988 90 D CA 0.574 54.592 54.000 0.031 0.000 0.864 90 D CB -0.160 40.658 40.800 0.030 0.000 0.928 90 D HN 0.183 nan 8.370 nan 0.000 0.469 91 L N 0.124 121.377 121.223 0.050 0.000 2.265 91 L HA -0.132 4.207 4.340 -0.001 0.000 0.215 91 L C 1.292 178.198 176.870 0.061 0.000 1.117 91 L CA 0.969 55.850 54.840 0.070 0.000 0.782 91 L CB -0.447 41.676 42.059 0.107 0.000 0.914 91 L HN 0.069 nan 8.230 nan 0.000 0.441 92 N N -0.616 118.112 118.700 0.047 0.000 2.467 92 N HA -0.088 4.652 4.740 -0.001 0.000 0.184 92 N C 0.757 176.286 175.510 0.031 0.000 1.106 92 N CA -0.181 52.892 53.050 0.039 0.000 0.892 92 N CB 0.119 38.625 38.487 0.032 0.000 0.969 92 N HN 0.305 nan 8.380 nan 0.000 0.454 93 Q N 2.437 122.256 119.800 0.030 0.000 2.242 93 Q HA -0.056 4.283 4.340 -0.001 0.000 0.284 93 Q C -0.142 175.875 176.000 0.028 0.000 1.130 93 Q CA -0.075 55.744 55.803 0.026 0.000 0.940 93 Q CB 0.416 29.169 28.738 0.026 0.000 1.146 93 Q HN 0.218 nan 8.270 nan 0.000 0.388 94 R N 4.502 125.017 120.500 0.026 0.000 2.489 94 R HA 0.151 4.491 4.340 -0.001 0.000 0.287 94 R C -0.539 175.784 176.300 0.039 0.000 1.053 94 R CA -0.067 56.050 56.100 0.029 0.000 1.036 94 R CB 0.478 30.791 30.300 0.021 0.000 0.966 94 R HN 0.562 nan 8.270 nan 0.000 0.432 95 I N 3.492 124.098 120.570 0.060 0.000 2.433 95 I HA 0.238 4.407 4.170 -0.001 0.000 0.292 95 I C 0.145 176.346 176.117 0.140 0.000 1.001 95 I CA -0.421 60.932 61.300 0.089 0.000 1.119 95 I CB 1.671 39.725 38.000 0.090 0.000 1.289 95 I HN 0.630 nan 8.210 nan 0.000 0.438 96 T N 6.806 121.426 114.554 0.110 0.000 2.859 96 T HA 0.727 5.076 4.350 -0.001 0.000 0.281 96 T C -0.857 173.928 174.700 0.141 0.000 1.005 96 T CA -0.187 61.946 62.100 0.055 0.000 1.025 96 T CB 1.180 70.040 68.868 -0.014 0.000 0.977 96 T HN 0.503 nan 8.240 nan 0.000 0.458 97 Y N -0.356 119.942 120.300 -0.004 0.000 2.689 97 Y HA 0.793 5.343 4.550 -0.001 0.000 0.333 97 Y C -0.019 175.877 175.900 -0.007 0.000 1.190 97 Y CA -1.296 56.800 58.100 -0.008 0.000 1.063 97 Y CB 0.730 39.185 38.460 -0.010 0.000 1.294 97 Y HN 0.625 nan 8.280 nan 0.000 0.466 98 T N -2.366 112.265 114.554 0.128 0.000 2.905 98 T HA 0.372 4.721 4.350 -0.001 0.000 0.283 98 T C 0.587 175.357 174.700 0.117 0.000 1.031 98 T CA -0.952 61.171 62.100 0.038 0.000 1.002 98 T CB 1.901 70.783 68.868 0.023 0.000 1.200 98 T HN 0.907 nan 8.240 nan 0.000 0.560 99 R N -0.274 120.257 120.500 0.052 0.000 2.237 99 R HA -0.067 4.273 4.340 -0.001 0.000 0.219 99 R C 0.814 177.148 176.300 0.056 0.000 1.080 99 R CA 1.186 57.322 56.100 0.059 0.000 0.995 99 R CB -0.447 29.866 30.300 0.022 0.000 0.875 99 R HN 0.643 nan 8.270 nan 0.000 0.462 100 D N 0.360 120.788 120.400 0.047 0.000 2.183 100 D HA -0.101 4.539 4.640 -0.001 0.000 0.203 100 D C 0.966 177.284 176.300 0.030 0.000 0.969 100 D CA 0.972 54.989 54.000 0.029 0.000 0.842 100 D CB -0.018 40.792 40.800 0.016 0.000 0.957 100 D HN 0.199 nan 8.370 nan 0.000 0.484 101 D N -0.172 120.266 120.400 0.064 0.000 2.347 101 D HA -0.054 4.585 4.640 -0.001 0.000 0.215 101 D C 0.175 176.481 176.300 0.010 0.000 0.976 101 D CA 0.195 54.218 54.000 0.037 0.000 0.884 101 D CB 0.381 41.235 40.800 0.089 0.000 0.915 101 D HN 0.134 nan 8.370 nan 0.000 0.526 102 L N 1.239 122.489 121.223 0.045 0.000 2.380 102 L HA 0.092 4.432 4.340 -0.001 0.000 0.273 102 L C 0.978 177.858 176.870 0.016 0.000 1.138 102 L CA -0.219 54.636 54.840 0.025 0.000 0.832 102 L CB 1.134 43.224 42.059 0.053 0.000 1.124 102 L HN -0.185 nan 8.230 nan 0.000 0.454 103 V N 1.708 121.632 119.914 0.016 0.000 4.876 103 V HA 0.452 4.571 4.120 -0.001 0.000 0.280 103 V C 1.063 177.191 176.094 0.057 0.000 1.427 103 V CA 0.215 62.537 62.300 0.037 0.000 0.805 103 V CB 0.104 31.957 31.823 0.049 0.000 1.337 103 V HN 0.817 nan 8.190 nan 0.000 0.439 104 N N -1.651 117.101 118.700 0.087 0.000 2.409 104 N HA -0.039 4.700 4.740 -0.001 0.000 0.179 104 N C 0.076 175.704 175.510 0.196 0.000 1.032 104 N CA 0.791 53.910 53.050 0.115 0.000 0.898 104 N CB -0.002 38.550 38.487 0.108 0.000 0.971 104 N HN 0.707 nan 8.380 nan 0.000 0.441 105 Y N 1.134 121.450 120.300 0.028 0.000 2.400 105 Y HA 0.360 4.909 4.550 -0.001 0.000 0.335 105 Y C -1.693 174.221 175.900 0.024 0.000 1.066 105 Y CA -1.552 56.567 58.100 0.031 0.000 1.285 105 Y CB 0.664 39.149 38.460 0.042 0.000 1.103 105 Y HN 0.090 nan 8.280 nan 0.000 0.490 106 N N 8.029 126.547 118.700 -0.304 0.000 2.765 106 N HA 0.161 4.901 4.740 -0.001 0.000 0.277 106 N C -2.547 172.772 175.510 -0.318 0.000 1.750 106 N CA -1.296 51.593 53.050 -0.268 0.000 0.827 106 N CB 1.302 39.725 38.487 -0.108 0.000 1.200 106 N HN 0.419 nan 8.380 nan 0.000 0.494 107 P HA -0.122 nan 4.420 nan 0.000 0.216 107 P C 1.252 178.392 177.300 -0.265 0.000 1.150 107 P CA 1.100 63.970 63.100 -0.384 0.000 0.843 107 P CB 0.579 32.027 31.700 -0.420 0.000 0.787 108 I N -0.671 119.769 120.570 -0.217 0.000 2.899 108 I HA -0.052 4.118 4.170 -0.001 0.000 0.257 108 I C 2.455 178.629 176.117 0.095 0.000 1.115 108 I CA 1.815 63.064 61.300 -0.085 0.000 1.451 108 I CB -2.306 35.633 38.000 -0.103 0.000 1.251 108 I HN 0.047 nan 8.210 nan 0.000 0.456 109 T N 0.632 115.206 114.554 0.034 0.000 2.849 109 T HA -0.224 4.126 4.350 -0.001 0.000 0.270 109 T C 1.532 176.368 174.700 0.226 0.000 1.066 109 T CA 1.629 63.808 62.100 0.132 0.000 1.130 109 T CB -0.696 68.108 68.868 -0.107 0.000 0.864 109 T HN 0.624 nan 8.240 nan 0.000 0.481 110 E N 2.415 122.660 120.200 0.074 0.000 2.152 110 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 110 E C 1.735 178.327 176.600 -0.012 0.000 0.983 110 E CA 0.923 57.349 56.400 0.044 0.000 0.818 110 E CB -0.393 29.294 29.700 -0.021 0.000 0.758 110 E HN 0.757 nan 8.360 nan 0.000 0.467 111 K N -0.140 120.212 120.400 -0.079 0.000 2.551 111 K HA 0.108 4.428 4.320 -0.001 0.000 0.204 111 K C 0.284 176.568 176.600 -0.527 0.000 1.033 111 K CA 0.149 56.275 56.287 -0.270 0.000 1.187 111 K CB 0.161 32.462 32.500 -0.331 0.000 0.900 111 K HN 0.174 nan 8.250 nan 0.000 0.499 112 H N -0.589 118.490 119.070 0.014 0.000 3.109 112 H HA 0.044 4.599 4.556 -0.001 0.000 0.248 112 H C 0.735 175.995 175.328 -0.113 0.000 1.177 112 H CA -0.201 55.846 56.048 -0.002 0.000 0.977 112 H CB 0.865 30.665 29.762 0.063 0.000 2.165 112 H HN 0.107 nan 8.280 nan 0.000 0.693 113 V N 0.589 120.457 119.914 -0.077 0.000 2.759 113 V HA -0.160 3.959 4.120 -0.001 0.000 0.256 113 V C 1.412 177.304 176.094 -0.335 0.000 1.080 113 V CA 2.022 64.117 62.300 -0.343 0.000 1.101 113 V CB 0.132 31.882 31.823 -0.123 0.000 0.698 113 V HN 0.250 nan 8.190 nan 0.000 0.477 114 D N -1.080 119.214 120.400 -0.177 0.000 2.271 114 D HA -0.020 4.620 4.640 -0.001 0.000 0.206 114 D C 2.027 178.260 176.300 -0.113 0.000 0.967 114 D CA 1.542 55.462 54.000 -0.133 0.000 0.867 114 D CB 0.431 41.180 40.800 -0.085 0.000 0.960 114 D HN 0.499 nan 8.370 nan 0.000 0.509 115 T N -1.085 113.418 114.554 -0.085 0.000 2.990 115 T HA 0.403 4.753 4.350 -0.001 0.000 0.250 115 T C 0.807 175.474 174.700 -0.055 0.000 1.041 115 T CA 0.872 62.947 62.100 -0.041 0.000 1.010 115 T CB 0.116 68.998 68.868 0.023 0.000 1.003 115 T HN 0.316 nan 8.240 nan 0.000 0.499 116 G N 1.158 109.883 108.800 -0.126 0.000 2.760 116 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.246 116 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.246 116 G C -0.754 174.183 174.900 0.062 0.000 1.359 116 G CA -0.253 44.795 45.100 -0.087 0.000 0.861 116 G HN 0.565 nan 8.290 nan 0.000 0.541 117 M N 0.260 119.939 119.600 0.133 0.000 2.520 117 M HA 0.488 4.968 4.480 -0.001 0.000 0.283 117 M C 0.568 176.891 176.300 0.037 0.000 1.237 117 M CA -0.372 54.957 55.300 0.048 0.000 0.885 117 M CB 2.693 35.319 32.600 0.043 0.000 1.727 117 M HN 1.109 nan 8.290 nan 0.000 0.468 118 T N -1.219 113.337 114.554 0.003 0.000 2.816 118 T HA 0.425 4.774 4.350 -0.001 0.000 0.282 118 T C 1.099 175.802 174.700 0.006 0.000 0.993 118 T CA -0.827 61.283 62.100 0.016 0.000 0.994 118 T CB 0.763 69.644 68.868 0.022 0.000 1.025 118 T HN 0.646 nan 8.240 nan 0.000 0.529 119 L N 0.074 121.306 121.223 0.015 0.000 2.131 119 L HA -0.077 4.263 4.340 -0.001 0.000 0.210 119 L C 3.000 179.864 176.870 -0.011 0.000 1.092 119 L CA 1.422 56.261 54.840 -0.002 0.000 0.759 119 L CB -0.505 41.564 42.059 0.017 0.000 0.903 119 L HN 0.802 nan 8.230 nan 0.000 0.435 120 K N 0.197 120.630 120.400 0.056 0.000 2.057 120 K HA -0.188 4.131 4.320 -0.001 0.000 0.207 120 K C 1.963 178.583 176.600 0.033 0.000 1.049 120 K CA 1.477 57.855 56.287 0.152 0.000 0.931 120 K CB 0.064 32.704 32.500 0.234 0.000 0.714 120 K HN 0.351 nan 8.250 nan 0.000 0.440 121 E N 0.511 120.710 120.200 -0.002 0.000 2.106 121 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 121 E C 2.033 178.545 176.600 -0.146 0.000 0.984 121 E CA 0.865 57.229 56.400 -0.059 0.000 0.806 121 E CB -0.002 29.646 29.700 -0.087 0.000 0.750 121 E HN 0.242 nan 8.360 nan 0.000 0.458 122 L N 0.559 121.695 121.223 -0.146 0.000 2.056 122 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 122 L C 2.564 179.271 176.870 -0.273 0.000 1.078 122 L CA 0.932 55.669 54.840 -0.173 0.000 0.749 122 L CB -0.393 41.587 42.059 -0.131 0.000 0.901 122 L HN 0.158 nan 8.230 nan 0.000 0.433 123 A N -0.620 121.959 122.820 -0.402 0.000 1.930 123 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 123 A C 2.106 179.103 177.584 -0.978 0.000 1.175 123 A CA 1.855 53.483 52.037 -0.682 0.000 0.627 123 A CB -0.573 17.874 19.000 -0.922 0.000 0.815 123 A HN 0.427 nan 8.150 nan 0.000 0.443 124 D N 0.130 119.919 120.400 -1.019 0.000 2.104 124 D HA -0.130 4.510 4.640 -0.001 0.000 0.194 124 D C 2.180 178.292 176.300 -0.314 0.000 0.994 124 D CA 1.586 55.086 54.000 -0.833 0.000 0.830 124 D CB -0.107 40.547 40.800 -0.245 0.000 0.959 124 D HN 0.330 nan 8.370 nan 0.000 0.452 125 A N 0.268 122.989 122.820 -0.165 0.000 1.902 125 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 125 A C 2.403 179.988 177.584 0.002 0.000 1.181 125 A CA 2.201 54.248 52.037 0.016 0.000 0.623 125 A CB -0.776 18.196 19.000 -0.047 0.000 0.818 125 A HN 0.305 nan 8.150 nan 0.000 0.443 126 S N -0.596 115.031 115.700 -0.121 0.000 2.355 126 S HA -0.073 4.396 4.470 -0.001 0.000 0.222 126 S C 1.952 176.503 174.600 -0.081 0.000 1.031 126 S CA 1.467 59.612 58.200 -0.091 0.000 0.993 126 S CB -0.429 62.685 63.200 -0.142 0.000 0.859 126 S HN 0.482 nan 8.310 nan 0.000 0.453 127 L N 0.691 121.814 121.223 -0.167 0.000 2.044 127 L HA 0.038 4.378 4.340 -0.001 0.000 0.205 127 L C 2.869 179.690 176.870 -0.082 0.000 1.075 127 L CA 1.076 55.849 54.840 -0.111 0.000 0.747 127 L CB -0.441 41.547 42.059 -0.118 0.000 0.903 127 L HN 0.250 nan 8.230 nan 0.000 0.435 128 R N -1.173 119.251 120.500 -0.126 0.000 2.161 128 R HA -0.042 4.297 4.340 -0.001 0.000 0.213 128 R C 1.301 177.310 176.300 -0.484 0.000 1.055 128 R CA 1.018 56.963 56.100 -0.259 0.000 0.996 128 R CB 0.025 30.157 30.300 -0.280 0.000 0.901 128 R HN 0.368 nan 8.270 nan 0.000 0.456 129 Y N -0.877 119.436 120.300 0.021 0.000 2.453 129 Y HA 0.202 4.752 4.550 -0.001 0.000 0.247 129 Y C 0.758 176.751 175.900 0.154 0.000 1.124 129 Y CA -0.287 57.855 58.100 0.071 0.000 1.243 129 Y CB 1.038 39.510 38.460 0.020 0.000 1.213 129 Y HN -0.142 nan 8.280 nan 0.000 0.523 130 S N 1.471 117.287 115.700 0.194 0.000 3.698 130 S HA -0.211 4.259 4.470 -0.001 0.000 0.338 130 S C -0.253 174.524 174.600 0.295 0.000 1.089 130 S CA 0.483 58.803 58.200 0.201 0.000 0.991 130 S CB -1.310 62.006 63.200 0.194 0.000 0.909 130 S HN 0.557 nan 8.310 nan 0.000 0.485 131 D N 0.939 121.442 120.400 0.171 0.000 2.412 131 D HA 0.100 4.739 4.640 -0.001 0.000 0.257 131 D C 1.300 177.644 176.300 0.074 0.000 1.217 131 D CA -0.048 53.990 54.000 0.063 0.000 0.897 131 D CB 0.368 41.150 40.800 -0.030 0.000 1.132 131 D HN 0.368 nan 8.370 nan 0.000 0.493 132 N N 2.074 120.853 118.700 0.133 0.000 2.188 132 N HA -0.117 4.622 4.740 -0.001 0.000 0.184 132 N C 1.531 177.062 175.510 0.035 0.000 1.018 132 N CA 1.044 54.160 53.050 0.110 0.000 0.858 132 N CB -0.063 38.521 38.487 0.162 0.000 0.989 132 N HN 0.423 nan 8.380 nan 0.000 0.426 133 T N 0.628 115.166 114.554 -0.026 0.000 2.821 133 T HA -0.010 4.340 4.350 -0.001 0.000 0.267 133 T C 1.923 176.536 174.700 -0.145 0.000 1.046 133 T CA 1.191 63.231 62.100 -0.100 0.000 1.139 133 T CB -0.292 68.470 68.868 -0.177 0.000 0.871 133 T HN 0.310 nan 8.240 nan 0.000 0.454 134 A N 1.535 124.273 122.820 -0.138 0.000 1.883 134 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 134 A C 2.277 179.806 177.584 -0.091 0.000 1.186 134 A CA 2.099 54.049 52.037 -0.145 0.000 0.624 134 A CB -0.792 18.131 19.000 -0.128 0.000 0.822 134 A HN 0.474 nan 8.150 nan 0.000 0.444 135 Q N 0.608 120.381 119.800 -0.045 0.000 2.084 135 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 135 Q C 1.688 177.708 176.000 0.033 0.000 0.978 135 Q CA 2.445 58.237 55.803 -0.018 0.000 0.844 135 Q CB -0.756 27.988 28.738 0.010 0.000 0.898 135 Q HN 0.796 nan 8.270 nan 0.000 0.426 136 N N -0.855 117.892 118.700 0.078 0.000 2.120 136 N HA -0.134 4.606 4.740 -0.001 0.000 0.188 136 N C 1.277 176.864 175.510 0.127 0.000 1.024 136 N CA 0.941 54.112 53.050 0.202 0.000 0.852 136 N CB -0.054 38.518 38.487 0.142 0.000 1.003 136 N HN 0.168 nan 8.380 nan 0.000 0.424 137 L N 1.179 122.399 121.223 -0.004 0.000 2.093 137 L HA -0.046 4.294 4.340 -0.001 0.000 0.208 137 L C 1.951 178.822 176.870 0.001 0.000 1.085 137 L CA 1.270 56.089 54.840 -0.034 0.000 0.755 137 L CB -0.692 41.288 42.059 -0.131 0.000 0.904 137 L HN 0.228 nan 8.230 nan 0.000 0.435 138 I N -1.574 118.987 120.570 -0.015 0.000 2.353 138 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 138 I C 2.431 178.553 176.117 0.009 0.000 1.119 138 I CA 0.726 62.013 61.300 -0.022 0.000 1.417 138 I CB -0.144 37.818 38.000 -0.063 0.000 1.078 138 I HN 0.179 nan 8.210 nan 0.000 0.421 139 L N 0.652 121.901 121.223 0.044 0.000 2.046 139 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 139 L C 2.596 179.541 176.870 0.126 0.000 1.077 139 L CA 1.670 56.539 54.840 0.048 0.000 0.747 139 L CB -0.323 41.752 42.059 0.027 0.000 0.896 139 L HN 0.231 nan 8.230 nan 0.000 0.432 140 K N -0.783 119.739 120.400 0.205 0.000 2.057 140 K HA -0.262 4.057 4.320 -0.001 0.000 0.207 140 K C 2.058 178.710 176.600 0.086 0.000 1.049 140 K CA 1.368 57.757 56.287 0.170 0.000 0.931 140 K CB -0.112 32.451 32.500 0.105 0.000 0.714 140 K HN 0.144 nan 8.250 nan 0.000 0.440 141 Q N 1.110 120.942 119.800 0.054 0.000 2.152 141 Q HA -0.142 4.198 4.340 -0.001 0.000 0.206 141 Q C 1.766 177.783 176.000 0.027 0.000 0.985 141 Q CA 1.499 57.321 55.803 0.032 0.000 0.863 141 Q CB -0.154 28.593 28.738 0.015 0.000 0.904 141 Q HN 0.573 nan 8.270 nan 0.000 0.422 142 I N -5.270 115.313 120.570 0.022 0.000 3.793 142 I HA 0.390 4.560 4.170 -0.001 0.000 0.315 142 I C 1.014 177.144 176.117 0.021 0.000 1.275 142 I CA 0.747 62.054 61.300 0.012 0.000 1.214 142 I CB 0.136 38.130 38.000 -0.010 0.000 1.018 142 I HN 0.192 nan 8.210 nan 0.000 0.439 143 G N 0.646 109.470 108.800 0.041 0.000 2.184 143 G HA2 0.079 4.038 3.960 -0.001 0.000 0.206 143 G HA3 0.079 4.038 3.960 -0.001 0.000 0.206 143 G C 0.646 175.583 174.900 0.062 0.000 0.995 143 G CA -0.333 44.796 45.100 0.049 0.000 0.651 143 G HN 1.529 nan 8.290 nan 0.000 0.511 144 G N -0.912 107.922 108.800 0.057 0.000 2.655 144 G HA2 0.245 4.204 3.960 -0.001 0.000 0.680 144 G HA3 0.245 4.204 3.960 -0.001 0.000 0.680 144 G C -1.036 173.791 174.900 -0.121 0.000 1.302 144 G CA 0.198 45.304 45.100 0.011 0.000 0.872 144 G HN 0.542 nan 8.290 nan 0.000 0.540 145 P HA -0.083 nan 4.420 nan 0.000 0.216 145 P C 1.618 178.870 177.300 -0.081 0.000 1.153 145 P CA 2.206 65.186 63.100 -0.200 0.000 0.858 145 P CB -0.066 31.491 31.700 -0.239 0.000 0.789 146 E N -0.521 119.652 120.200 -0.045 0.000 2.058 146 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 146 E C 2.071 178.666 176.600 -0.008 0.000 0.997 146 E CA 1.675 58.068 56.400 -0.012 0.000 0.801 146 E CB -1.341 28.364 29.700 0.008 0.000 0.746 146 E HN 0.163 nan 8.360 nan 0.000 0.450 147 S N 0.654 116.349 115.700 -0.008 0.000 2.368 147 S HA -0.091 4.378 4.470 -0.001 0.000 0.224 147 S C 1.821 176.417 174.600 -0.006 0.000 1.029 147 S CA 0.874 59.073 58.200 -0.000 0.000 0.988 147 S CB -0.326 62.877 63.200 0.006 0.000 0.838 147 S HN 0.183 nan 8.310 nan 0.000 0.462 148 L N 2.339 123.545 121.223 -0.028 0.000 2.012 148 L HA -0.082 4.258 4.340 -0.001 0.000 0.210 148 L C 2.159 179.021 176.870 -0.015 0.000 1.073 148 L CA 1.952 56.771 54.840 -0.035 0.000 0.748 148 L CB -0.645 41.366 42.059 -0.080 0.000 0.891 148 L HN 0.165 nan 8.230 nan 0.000 0.431 149 K N -0.615 119.776 120.400 -0.015 0.000 2.063 149 K HA -0.219 4.101 4.320 -0.001 0.000 0.208 149 K C 2.216 178.820 176.600 0.007 0.000 1.048 149 K CA 1.633 57.920 56.287 -0.000 0.000 0.928 149 K CB -0.104 32.400 32.500 0.006 0.000 0.713 149 K HN 0.313 nan 8.250 nan 0.000 0.442 150 K N 0.225 120.629 120.400 0.007 0.000 2.057 150 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 150 K C 2.004 178.614 176.600 0.016 0.000 1.049 150 K CA 1.339 57.632 56.287 0.010 0.000 0.931 150 K CB -0.005 32.502 32.500 0.010 0.000 0.714 150 K HN 0.184 nan 8.250 nan 0.000 0.440 151 E N 0.961 121.178 120.200 0.028 0.000 2.110 151 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 151 E C 2.086 178.723 176.600 0.062 0.000 0.988 151 E CA 0.865 57.297 56.400 0.053 0.000 0.804 151 E CB -0.190 29.556 29.700 0.076 0.000 0.745 151 E HN 0.313 nan 8.360 nan 0.000 0.458 152 L N 0.397 121.651 121.223 0.052 0.000 2.109 152 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 152 L C 2.422 179.290 176.870 -0.004 0.000 1.086 152 L CA 0.702 55.565 54.840 0.038 0.000 0.760 152 L CB -0.256 41.820 42.059 0.027 0.000 0.910 152 L HN -0.019 nan 8.230 nan 0.000 0.437 153 R N 0.588 121.087 120.500 -0.002 0.000 2.148 153 R HA -0.116 4.223 4.340 -0.001 0.000 0.227 153 R C 2.076 178.364 176.300 -0.021 0.000 1.103 153 R CA 1.027 57.119 56.100 -0.013 0.000 0.983 153 R CB -0.334 29.963 30.300 -0.006 0.000 0.874 153 R HN 0.353 nan 8.270 nan 0.000 0.451 154 K N 0.595 120.986 120.400 -0.015 0.000 2.288 154 K HA -0.032 4.287 4.320 -0.001 0.000 0.201 154 K C 1.699 178.271 176.600 -0.047 0.000 1.048 154 K CA 0.839 57.114 56.287 -0.021 0.000 0.956 154 K CB 0.028 32.526 32.500 -0.004 0.000 0.746 154 K HN 0.220 nan 8.250 nan 0.000 0.461 155 I N -4.277 116.248 120.570 -0.074 0.000 3.883 155 I HA 0.351 4.520 4.170 -0.001 0.000 0.326 155 I C 0.898 176.943 176.117 -0.121 0.000 1.283 155 I CA 0.230 61.449 61.300 -0.135 0.000 1.161 155 I CB 0.860 38.699 38.000 -0.268 0.000 1.012 155 I HN 0.097 nan 8.210 nan 0.000 0.421 156 G N 0.709 109.459 108.800 -0.083 0.000 2.201 156 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.212 156 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.212 156 G C -0.137 174.721 174.900 -0.069 0.000 0.994 156 G CA 0.076 45.132 45.100 -0.073 0.000 0.644 156 G HN 0.466 nan 8.290 nan 0.000 0.508 157 D N 0.850 121.210 120.400 -0.067 0.000 2.374 157 D HA 0.489 5.129 4.640 -0.001 0.000 0.240 157 D C 0.907 177.187 176.300 -0.033 0.000 1.229 157 D CA -0.191 53.777 54.000 -0.053 0.000 0.895 157 D CB 0.971 41.744 40.800 -0.045 0.000 1.046 157 D HN 0.239 nan 8.370 nan 0.000 0.498 158 E N 2.062 122.242 120.200 -0.033 0.000 2.476 158 E HA 0.116 4.465 4.350 -0.001 0.000 0.196 158 E C 1.074 177.667 176.600 -0.013 0.000 1.029 158 E CA 0.037 56.424 56.400 -0.022 0.000 0.896 158 E CB 0.682 30.367 29.700 -0.026 0.000 1.012 158 E HN 0.311 nan 8.360 nan 0.000 0.475 159 V N -0.861 119.047 119.914 -0.009 0.000 2.743 159 V HA 0.052 4.172 4.120 -0.001 0.000 0.237 159 V C 0.733 176.852 176.094 0.043 0.000 1.113 159 V CA 0.533 62.837 62.300 0.006 0.000 1.141 159 V CB 0.334 32.154 31.823 -0.006 0.000 0.873 159 V HN 0.061 nan 8.190 nan 0.000 0.486 160 T N 2.944 117.529 114.554 0.053 0.000 2.871 160 T HA -0.026 4.324 4.350 -0.001 0.000 0.296 160 T C 0.292 175.069 174.700 0.129 0.000 0.998 160 T CA 0.714 62.883 62.100 0.115 0.000 1.162 160 T CB -0.414 68.472 68.868 0.030 0.000 0.947 160 T HN 0.446 nan 8.240 nan 0.000 0.536 161 N N 4.461 123.299 118.700 0.230 0.000 2.904 161 N HA 0.211 4.950 4.740 -0.001 0.000 0.257 161 N C -2.763 172.885 175.510 0.230 0.000 1.363 161 N CA -1.908 51.239 53.050 0.160 0.000 0.856 161 N CB 0.925 39.458 38.487 0.076 0.000 1.166 161 N HN 0.300 nan 8.380 nan 0.000 0.499 162 P HA 0.182 nan 4.420 nan 0.000 0.280 162 P C -0.433 176.914 177.300 0.078 0.000 1.244 162 P CA 0.268 63.513 63.100 0.241 0.000 0.784 162 P CB 1.684 33.439 31.700 0.091 0.000 0.913 163 E N 1.457 121.685 120.200 0.047 0.000 2.555 163 E HA 0.133 4.482 4.350 -0.001 0.000 0.209 163 E C 0.408 176.987 176.600 -0.036 0.000 0.847 163 E CA -0.060 56.338 56.400 -0.004 0.000 1.438 163 E CB 0.688 30.390 29.700 0.004 0.000 1.420 163 E HN 0.408 nan 8.360 nan 0.000 0.755 164 R N -0.254 120.222 120.500 -0.040 0.000 2.930 164 R HA 0.519 4.858 4.340 -0.001 0.000 0.257 164 R C -0.849 175.370 176.300 -0.135 0.000 1.107 164 R CA -0.730 55.352 56.100 -0.028 0.000 0.999 164 R CB 1.259 31.592 30.300 0.055 0.000 1.209 164 R HN -0.178 nan 8.270 nan 0.000 0.486 165 F N 0.475 120.454 119.950 0.048 0.000 2.410 165 F HA 0.243 4.770 4.527 -0.001 0.000 0.324 165 F C 0.979 176.808 175.800 0.048 0.000 1.093 165 F CA -0.441 57.584 58.000 0.043 0.000 1.028 165 F CB 0.739 39.755 39.000 0.026 0.000 1.309 165 F HN 0.117 nan 8.300 nan 0.000 0.499 166 E N 2.094 122.453 120.200 0.265 0.000 2.331 166 E HA 0.146 4.495 4.350 -0.001 0.000 0.272 166 E C -1.874 174.815 176.600 0.149 0.000 1.036 166 E CA -1.443 55.057 56.400 0.168 0.000 0.864 166 E CB 0.891 30.676 29.700 0.141 0.000 1.035 166 E HN 0.213 nan 8.360 nan 0.000 0.408 167 P HA 0.145 nan 4.420 nan 0.000 0.267 167 P C 0.378 177.728 177.300 0.084 0.000 1.289 167 P CA 0.176 63.335 63.100 0.098 0.000 0.866 167 P CB 0.593 32.345 31.700 0.085 0.000 1.309 168 E N 0.966 121.221 120.200 0.091 0.000 2.160 168 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 168 E C 1.818 178.449 176.600 0.052 0.000 0.991 168 E CA 1.279 57.723 56.400 0.072 0.000 0.810 168 E CB -1.121 28.629 29.700 0.083 0.000 0.742 168 E HN 0.291 nan 8.360 nan 0.000 0.466 169 L N -0.262 120.997 121.223 0.059 0.000 2.349 169 L HA -0.092 4.248 4.340 -0.001 0.000 0.220 169 L C 1.306 178.161 176.870 -0.024 0.000 1.130 169 L CA 1.553 56.403 54.840 0.017 0.000 0.791 169 L CB -0.471 41.631 42.059 0.072 0.000 0.918 169 L HN -0.029 nan 8.230 nan 0.000 0.444 170 N N 0.781 119.492 118.700 0.019 0.000 2.457 170 N HA -0.071 4.668 4.740 -0.001 0.000 0.180 170 N C -0.021 175.501 175.510 0.021 0.000 1.050 170 N CA 0.689 53.749 53.050 0.017 0.000 0.906 170 N CB -0.172 38.341 38.487 0.043 0.000 0.968 170 N HN 0.682 nan 8.380 nan 0.000 0.445 171 E N 0.857 121.072 120.200 0.024 0.000 1.963 171 E HA 0.299 4.648 4.350 -0.001 0.000 0.274 171 E C -0.833 175.779 176.600 0.021 0.000 1.061 171 E CA -0.172 56.256 56.400 0.048 0.000 0.847 171 E CB 1.146 30.875 29.700 0.049 0.000 1.083 171 E HN -0.165 nan 8.360 nan 0.000 0.402 172 V N 3.454 123.380 119.914 0.020 0.000 2.588 172 V HA 0.269 4.389 4.120 -0.001 0.000 0.304 172 V C -0.165 175.875 176.094 -0.090 0.000 1.042 172 V CA -1.149 61.117 62.300 -0.057 0.000 0.877 172 V CB 1.854 33.597 31.823 -0.133 0.000 0.996 172 V HN 0.586 nan 8.190 nan 0.000 0.425 173 N N 4.675 123.302 118.700 -0.121 0.000 2.508 173 N HA 0.468 5.207 4.740 -0.001 0.000 0.285 173 N C -2.632 172.673 175.510 -0.342 0.000 1.144 173 N CA -1.518 51.395 53.050 -0.228 0.000 0.978 173 N CB 1.407 39.853 38.487 -0.068 0.000 1.180 173 N HN 0.376 nan 8.380 nan 0.000 0.484 174 P HA 0.051 nan 4.420 nan 0.000 0.265 174 P C 0.720 177.892 177.300 -0.213 0.000 1.193 174 P CA 0.550 63.434 63.100 -0.361 0.000 0.765 174 P CB 0.441 31.938 31.700 -0.338 0.000 0.823 175 G N 2.204 110.892 108.800 -0.187 0.000 2.258 175 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.233 175 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.233 175 G C -0.026 174.804 174.900 -0.116 0.000 1.006 175 G CA -0.277 44.743 45.100 -0.132 0.000 0.620 175 G HN 0.587 nan 8.290 nan 0.000 0.511 176 E N 0.683 120.806 120.200 -0.129 0.000 2.343 176 E HA 0.468 4.818 4.350 -0.001 0.000 0.269 176 E C 1.333 177.865 176.600 -0.113 0.000 1.047 176 E CA 0.273 56.609 56.400 -0.106 0.000 0.874 176 E CB 0.981 30.619 29.700 -0.103 0.000 1.033 176 E HN 0.374 nan 8.360 nan 0.000 0.409 177 T N -1.115 113.386 114.554 -0.088 0.000 3.023 177 T HA -0.046 4.303 4.350 -0.001 0.000 0.253 177 T C 0.599 175.248 174.700 -0.084 0.000 1.038 177 T CA -0.444 61.608 62.100 -0.080 0.000 0.962 177 T CB 0.017 68.855 68.868 -0.051 0.000 1.018 177 T HN 0.514 nan 8.240 nan 0.000 0.521 178 Q N 1.974 121.721 119.800 -0.088 0.000 2.300 178 Q HA 0.114 4.454 4.340 -0.001 0.000 0.280 178 Q C -0.682 175.207 176.000 -0.185 0.000 1.033 178 Q CA 0.122 55.871 55.803 -0.090 0.000 0.903 178 Q CB -0.167 28.530 28.738 -0.068 0.000 1.195 178 Q HN 0.263 nan 8.270 nan 0.000 0.386 179 D N 1.202 121.476 120.400 -0.210 0.000 2.772 179 D HA -0.162 4.477 4.640 -0.001 0.000 0.233 179 D C -0.515 175.108 176.300 -1.128 0.000 1.143 179 D CA 1.652 55.260 54.000 -0.653 0.000 0.700 179 D CB -1.526 38.944 40.800 -0.549 0.000 1.076 179 D HN 0.867 nan 8.370 nan 0.000 0.430 180 T N -4.258 110.020 114.554 -0.460 0.000 2.926 180 T HA 0.765 5.115 4.350 -0.001 0.000 0.289 180 T C -0.076 174.708 174.700 0.140 0.000 1.054 180 T CA -0.414 61.547 62.100 -0.232 0.000 1.015 180 T CB 3.378 72.171 68.868 -0.124 0.000 1.167 180 T HN 0.061 nan 8.240 nan 0.000 0.526 181 S N -0.740 115.078 115.700 0.197 0.000 2.724 181 S HA 0.787 5.256 4.470 -0.001 0.000 0.278 181 S C -1.135 173.563 174.600 0.162 0.000 1.190 181 S CA -0.216 58.108 58.200 0.206 0.000 0.860 181 S CB 1.093 64.463 63.200 0.282 0.000 1.206 181 S HN 1.449 nan 8.310 nan 0.000 0.507 182 T N -0.859 113.762 114.554 0.111 0.000 2.926 182 T HA 0.790 5.139 4.350 -0.001 0.000 0.289 182 T C 1.174 175.905 174.700 0.052 0.000 1.054 182 T CA -0.069 62.096 62.100 0.109 0.000 1.015 182 T CB 1.121 70.015 68.868 0.044 0.000 1.167 182 T HN 0.947 nan 8.240 nan 0.000 0.526 183 A N 0.605 123.450 122.820 0.042 0.000 1.902 183 A HA -0.021 4.299 4.320 -0.001 0.000 0.217 183 A C 2.411 179.983 177.584 -0.020 0.000 1.181 183 A CA 1.570 53.617 52.037 0.016 0.000 0.623 183 A CB -0.851 18.168 19.000 0.030 0.000 0.818 183 A HN 0.906 nan 8.150 nan 0.000 0.443 184 R N -0.437 119.975 120.500 -0.147 0.000 2.073 184 R HA -0.114 4.225 4.340 -0.001 0.000 0.234 184 R C 2.345 178.395 176.300 -0.418 0.000 1.134 184 R CA 1.475 57.223 56.100 -0.588 0.000 0.952 184 R CB -0.396 29.565 30.300 -0.565 0.000 0.850 184 R HN 0.450 nan 8.270 nan 0.000 0.433 185 A N 1.032 123.728 122.820 -0.206 0.000 1.873 185 A HA -0.112 4.207 4.320 -0.001 0.000 0.215 185 A C 2.235 179.767 177.584 -0.088 0.000 1.186 185 A CA 1.063 53.020 52.037 -0.134 0.000 0.616 185 A CB -0.531 18.430 19.000 -0.065 0.000 0.823 185 A HN 0.329 nan 8.150 nan 0.000 0.442 186 L N -0.783 120.413 121.223 -0.046 0.000 2.046 186 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 186 L C 3.114 179.977 176.870 -0.011 0.000 1.077 186 L CA 1.091 55.920 54.840 -0.018 0.000 0.747 186 L CB -0.516 41.546 42.059 0.005 0.000 0.896 186 L HN 0.456 nan 8.230 nan 0.000 0.432 187 A N -0.511 122.305 122.820 -0.007 0.000 1.877 187 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 187 A C 2.350 179.942 177.584 0.013 0.000 1.186 187 A CA 2.295 54.364 52.037 0.054 0.000 0.620 187 A CB -0.920 18.223 19.000 0.238 0.000 0.822 187 A HN 0.380 nan 8.150 nan 0.000 0.443 188 T N -0.041 114.466 114.554 -0.079 0.000 2.746 188 T HA -0.099 4.251 4.350 -0.001 0.000 0.267 188 T C 2.221 176.877 174.700 -0.073 0.000 1.039 188 T CA 1.693 63.739 62.100 -0.090 0.000 1.142 188 T CB -0.283 68.484 68.868 -0.168 0.000 0.866 188 T HN 0.443 nan 8.240 nan 0.000 0.444 189 S N 1.080 116.745 115.700 -0.059 0.000 2.383 189 S HA 0.017 4.486 4.470 -0.001 0.000 0.227 189 S C 1.896 176.531 174.600 0.059 0.000 1.026 189 S CA 0.473 58.649 58.200 -0.040 0.000 0.981 189 S CB -0.364 62.845 63.200 0.014 0.000 0.818 189 S HN 0.276 nan 8.310 nan 0.000 0.472 190 L N 2.019 123.289 121.223 0.078 0.000 2.056 190 L HA -0.041 4.298 4.340 -0.001 0.000 0.207 190 L C 2.368 179.296 176.870 0.097 0.000 1.078 190 L CA 1.822 56.736 54.840 0.124 0.000 0.749 190 L CB -0.827 41.273 42.059 0.068 0.000 0.901 190 L HN 0.298 nan 8.230 nan 0.000 0.433 191 Q N -0.625 119.196 119.800 0.034 0.000 2.084 191 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 191 Q C 2.122 178.117 176.000 -0.009 0.000 0.978 191 Q CA 1.905 57.715 55.803 0.012 0.000 0.844 191 Q CB -0.226 28.515 28.738 0.004 0.000 0.898 191 Q HN 0.645 nan 8.270 nan 0.000 0.426 192 A N 0.134 122.905 122.820 -0.081 0.000 1.883 192 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 192 A C 1.711 179.184 177.584 -0.185 0.000 1.186 192 A CA 1.546 53.464 52.037 -0.197 0.000 0.624 192 A CB -0.879 17.892 19.000 -0.380 0.000 0.822 192 A HN 0.487 nan 8.150 nan 0.000 0.444 193 F N -0.530 119.423 119.950 0.006 0.000 2.187 193 F HA 0.131 4.657 4.527 -0.001 0.000 0.295 193 F C 2.705 178.524 175.800 0.032 0.000 1.091 193 F CA 0.903 58.913 58.000 0.017 0.000 1.308 193 F CB -0.470 38.540 39.000 0.016 0.000 1.030 193 F HN 0.249 nan 8.300 nan 0.000 0.487 194 A N -1.007 121.948 122.820 0.225 0.000 2.044 194 A HA 0.200 4.519 4.320 -0.001 0.000 0.213 194 A C 1.868 179.532 177.584 0.133 0.000 1.169 194 A CA 0.796 52.934 52.037 0.170 0.000 0.724 194 A CB -0.372 18.726 19.000 0.162 0.000 0.840 194 A HN 0.361 nan 8.150 nan 0.000 0.463 195 L N -1.170 120.106 121.223 0.089 0.000 2.749 195 L HA 0.226 4.565 4.340 -0.001 0.000 0.242 195 L C 0.156 177.051 176.870 0.042 0.000 1.103 195 L CA -0.080 54.802 54.840 0.070 0.000 0.906 195 L CB 0.154 42.237 42.059 0.039 0.000 1.228 195 L HN 0.129 nan 8.230 nan 0.000 0.517 196 E N 0.629 120.842 120.200 0.021 0.000 2.284 196 E HA 0.094 4.443 4.350 -0.001 0.000 0.255 196 E C -0.158 176.444 176.600 0.003 0.000 1.052 196 E CA -0.375 56.023 56.400 -0.003 0.000 0.904 196 E CB 0.647 30.322 29.700 -0.041 0.000 1.217 196 E HN 0.047 nan 8.360 nan 0.000 0.438 197 D N 0.017 120.412 120.400 -0.008 0.000 2.346 197 D HA -0.044 4.596 4.640 -0.001 0.000 0.248 197 D C 0.643 176.939 176.300 -0.005 0.000 1.173 197 D CA 0.063 54.063 54.000 -0.000 0.000 0.878 197 D CB 0.098 40.896 40.800 -0.004 0.000 0.919 197 D HN 0.001 nan 8.370 nan 0.000 0.513 198 K N -0.659 119.727 120.400 -0.023 0.000 2.439 198 K HA 0.174 4.494 4.320 -0.001 0.000 0.197 198 K C -0.126 176.512 176.600 0.064 0.000 1.041 198 K CA 0.246 56.511 56.287 -0.037 0.000 0.970 198 K CB 0.118 32.501 32.500 -0.195 0.000 0.773 198 K HN 0.155 nan 8.250 nan 0.000 0.479 199 L N 0.269 121.542 121.223 0.084 0.000 2.434 199 L HA 0.400 4.739 4.340 -0.001 0.000 0.260 199 L C -2.617 174.291 176.870 0.063 0.000 0.983 199 L CA -2.614 52.289 54.840 0.105 0.000 0.820 199 L CB 2.177 44.333 42.059 0.162 0.000 1.361 199 L HN -0.157 nan 8.230 nan 0.000 0.410 200 P HA 0.079 nan 4.420 nan 0.000 0.271 200 P C 0.707 178.021 177.300 0.024 0.000 1.216 200 P CA 0.012 63.129 63.100 0.029 0.000 0.776 200 P CB 0.810 32.523 31.700 0.022 0.000 0.881 201 S N 3.180 118.890 115.700 0.016 0.000 2.399 201 S HA -0.317 4.152 4.470 -0.001 0.000 0.235 201 S C 1.402 175.999 174.600 -0.006 0.000 1.063 201 S CA 2.328 60.533 58.200 0.009 0.000 1.070 201 S CB -0.981 62.219 63.200 0.000 0.000 0.904 201 S HN 0.508 nan 8.310 nan 0.000 0.456 202 E N 1.302 121.495 120.200 -0.012 0.000 2.085 202 E HA -0.086 4.263 4.350 -0.001 0.000 0.194 202 E C 2.240 178.816 176.600 -0.040 0.000 0.994 202 E CA 1.624 58.006 56.400 -0.029 0.000 0.801 202 E CB -0.239 29.447 29.700 -0.023 0.000 0.743 202 E HN 0.671 nan 8.360 nan 0.000 0.453 203 K N 0.112 120.503 120.400 -0.014 0.000 2.186 203 K HA 0.111 4.431 4.320 -0.001 0.000 0.202 203 K C 2.152 178.750 176.600 -0.003 0.000 1.052 203 K CA 0.319 56.600 56.287 -0.011 0.000 0.965 203 K CB 0.093 32.610 32.500 0.028 0.000 0.746 203 K HN -0.039 nan 8.250 nan 0.000 0.457 204 R N 0.841 121.354 120.500 0.023 0.000 2.073 204 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 204 R C 2.071 178.378 176.300 0.011 0.000 1.134 204 R CA 1.343 57.472 56.100 0.049 0.000 0.952 204 R CB -0.097 30.242 30.300 0.065 0.000 0.850 204 R HN 0.060 nan 8.270 nan 0.000 0.433 205 E N 1.069 121.248 120.200 -0.035 0.000 2.204 205 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 205 E C 1.798 178.297 176.600 -0.168 0.000 0.990 205 E CA 0.840 57.191 56.400 -0.082 0.000 0.821 205 E CB -0.190 29.452 29.700 -0.097 0.000 0.750 205 E HN 0.260 nan 8.360 nan 0.000 0.477 206 L N -0.414 120.672 121.223 -0.228 0.000 2.027 206 L HA -0.157 4.182 4.340 -0.001 0.000 0.206 206 L C 2.289 178.865 176.870 -0.490 0.000 1.074 206 L CA 0.950 55.491 54.840 -0.499 0.000 0.745 206 L CB -0.274 41.493 42.059 -0.487 0.000 0.898 206 L HN 0.266 nan 8.230 nan 0.000 0.433 207 L N -0.018 121.142 121.223 -0.105 0.000 2.027 207 L HA -0.206 4.133 4.340 -0.001 0.000 0.206 207 L C 2.255 179.206 176.870 0.135 0.000 1.074 207 L CA 1.731 56.660 54.840 0.148 0.000 0.745 207 L CB -0.366 41.782 42.059 0.147 0.000 0.898 207 L HN 0.109 nan 8.230 nan 0.000 0.433 208 I N -0.412 120.205 120.570 0.079 0.000 2.208 208 I HA -0.310 3.859 4.170 -0.001 0.000 0.245 208 I C 2.311 178.466 176.117 0.065 0.000 1.097 208 I CA 1.655 63.032 61.300 0.128 0.000 1.363 208 I CB -0.464 37.612 38.000 0.128 0.000 1.051 208 I HN 0.413 nan 8.210 nan 0.000 0.413 209 D N 0.010 120.372 120.400 -0.063 0.000 2.097 209 D HA -0.217 4.423 4.640 -0.001 0.000 0.195 209 D C 2.040 178.348 176.300 0.013 0.000 0.989 209 D CA 1.380 55.316 54.000 -0.107 0.000 0.827 209 D CB -0.024 40.613 40.800 -0.271 0.000 0.966 209 D HN 0.336 nan 8.370 nan 0.000 0.456 210 W N 0.917 122.223 121.300 0.010 0.000 2.355 210 W HA -0.078 4.582 4.660 -0.000 0.000 0.309 210 W C 2.488 179.008 176.519 0.002 0.000 1.206 210 W CA 0.512 57.859 57.345 0.003 0.000 1.284 210 W CB -0.962 28.498 29.460 0.000 0.000 1.145 210 W HN 0.086 nan 8.180 nan 0.000 0.502 211 M N -0.240 119.521 119.600 0.268 0.000 2.229 211 M HA -0.167 4.313 4.480 -0.001 0.000 0.264 211 M C 1.984 178.369 176.300 0.142 0.000 1.063 211 M CA 1.412 56.814 55.300 0.171 0.000 1.114 211 M CB -0.548 32.152 32.600 0.166 0.000 1.387 211 M HN -0.129 nan 8.290 nan 0.000 0.420 212 K N 0.250 120.737 120.400 0.144 0.000 2.148 212 K HA -0.066 4.253 4.320 -0.001 0.000 0.204 212 K C 1.252 177.900 176.600 0.081 0.000 1.050 212 K CA 0.933 57.292 56.287 0.120 0.000 0.942 212 K CB 0.099 32.639 32.500 0.068 0.000 0.724 212 K HN 0.327 nan 8.250 nan 0.000 0.446 213 R N 1.223 121.770 120.500 0.078 0.000 2.568 213 R HA 0.065 4.404 4.340 -0.001 0.000 0.288 213 R C -0.039 176.265 176.300 0.007 0.000 1.077 213 R CA -0.350 55.780 56.100 0.051 0.000 1.102 213 R CB -0.252 30.090 30.300 0.069 0.000 1.278 213 R HN 0.088 nan 8.270 nan 0.000 0.560 214 N N 1.332 120.037 118.700 0.007 0.000 2.454 214 N HA -0.080 4.660 4.740 -0.001 0.000 0.254 214 N C 1.064 176.520 175.510 -0.090 0.000 1.228 214 N CA 0.638 53.655 53.050 -0.054 0.000 0.900 214 N CB 1.107 39.587 38.487 -0.012 0.000 1.089 214 N HN 0.106 nan 8.380 nan 0.000 0.449 215 T N -1.985 112.456 114.554 -0.189 0.000 3.040 215 T HA 0.009 4.358 4.350 -0.001 0.000 0.250 215 T C 1.250 175.916 174.700 -0.056 0.000 1.058 215 T CA 0.696 62.709 62.100 -0.144 0.000 0.988 215 T CB -0.498 68.212 68.868 -0.265 0.000 0.993 215 T HN 0.563 nan 8.240 nan 0.000 0.519 216 T N -1.942 112.584 114.554 -0.047 0.000 3.069 216 T HA 0.383 4.732 4.350 -0.001 0.000 0.252 216 T C 1.478 176.180 174.700 0.004 0.000 1.053 216 T CA 0.279 62.381 62.100 0.003 0.000 0.964 216 T CB 0.032 68.910 68.868 0.016 0.000 1.005 216 T HN 0.384 nan 8.240 nan 0.000 0.532 217 G N 0.467 109.266 108.800 -0.002 0.000 4.144 217 G HA2 0.272 4.231 3.960 -0.001 0.000 0.297 217 G HA3 0.272 4.231 3.960 -0.001 0.000 0.297 217 G C 0.341 175.245 174.900 0.007 0.000 1.090 217 G CA -0.358 44.741 45.100 -0.002 0.000 0.870 217 G HN 0.219 nan 8.290 nan 0.000 0.532 218 D N 1.340 121.749 120.400 0.015 0.000 2.219 218 D HA -0.048 4.591 4.640 -0.001 0.000 0.205 218 D C 2.388 178.697 176.300 0.015 0.000 0.970 218 D CA 1.105 55.117 54.000 0.019 0.000 0.851 218 D CB 0.273 41.088 40.800 0.025 0.000 0.943 218 D HN 0.378 nan 8.370 nan 0.000 0.488 219 A N -0.665 122.164 122.820 0.016 0.000 2.275 219 A HA 0.234 4.553 4.320 -0.001 0.000 0.212 219 A C 1.307 178.889 177.584 -0.004 0.000 1.201 219 A CA 0.104 52.150 52.037 0.014 0.000 0.843 219 A CB 0.050 19.069 19.000 0.032 0.000 0.873 219 A HN 0.062 nan 8.150 nan 0.000 0.492 220 L N -1.691 119.523 121.223 -0.014 0.000 2.615 220 L HA 0.407 4.746 4.340 -0.001 0.000 0.206 220 L C 1.903 178.750 176.870 -0.038 0.000 1.581 220 L CA -0.140 54.678 54.840 -0.037 0.000 3.015 220 L CB -0.617 41.413 42.059 -0.049 0.000 2.814 220 L HN 0.151 nan 8.230 nan 0.000 0.914 221 I N -0.177 120.372 120.570 -0.035 0.000 2.264 221 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 221 I C 2.647 178.754 176.117 -0.015 0.000 1.111 221 I CA 1.358 62.640 61.300 -0.029 0.000 1.382 221 I CB -0.246 37.743 38.000 -0.019 0.000 1.060 221 I HN 0.358 nan 8.210 nan 0.000 0.418 222 R N 0.543 121.045 120.500 0.003 0.000 2.127 222 R HA -0.124 4.215 4.340 -0.001 0.000 0.238 222 R C 2.184 178.483 176.300 -0.001 0.000 1.134 222 R CA 1.410 57.522 56.100 0.020 0.000 0.975 222 R CB -0.348 29.970 30.300 0.031 0.000 0.865 222 R HN 0.356 nan 8.270 nan 0.000 0.447 223 A N -0.052 122.760 122.820 -0.013 0.000 2.208 223 A HA 0.081 4.401 4.320 -0.001 0.000 0.209 223 A C 1.735 179.292 177.584 -0.045 0.000 1.161 223 A CA 1.040 53.064 52.037 -0.021 0.000 0.782 223 A CB 0.049 19.041 19.000 -0.013 0.000 0.816 223 A HN 0.418 nan 8.150 nan 0.000 0.477 224 G N -0.499 108.264 108.800 -0.062 0.000 3.192 224 G HA2 0.397 4.356 3.960 -0.001 0.000 0.239 224 G HA3 0.397 4.356 3.960 -0.001 0.000 0.239 224 G C 0.395 175.199 174.900 -0.160 0.000 1.084 224 G CA 0.706 45.749 45.100 -0.095 0.000 0.784 224 G HN 0.666 nan 8.290 nan 0.000 0.540 225 V N -1.946 117.869 119.914 -0.165 0.000 2.713 225 V HA 0.728 4.847 4.120 -0.001 0.000 0.307 225 V C -2.454 173.432 176.094 -0.348 0.000 1.052 225 V CA -2.707 59.400 62.300 -0.320 0.000 0.967 225 V CB 1.590 33.314 31.823 -0.165 0.000 1.019 225 V HN -0.094 nan 8.190 nan 0.000 0.459 226 P HA 0.240 nan 4.420 nan 0.000 0.273 226 P C -0.461 176.779 177.300 -0.100 0.000 1.250 226 P CA -0.389 62.475 63.100 -0.394 0.000 0.793 226 P CB 0.282 31.671 31.700 -0.518 0.000 1.011 227 E N 0.195 120.410 120.200 0.025 0.000 2.392 227 E HA 0.271 4.620 4.350 -0.001 0.000 0.264 227 E C 1.159 177.908 176.600 0.248 0.000 1.024 227 E CA 0.698 57.165 56.400 0.112 0.000 0.903 227 E CB -0.097 29.646 29.700 0.073 0.000 0.963 227 E HN 0.823 nan 8.360 nan 0.000 0.432 228 G N 2.122 111.063 108.800 0.234 0.000 2.213 228 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.236 228 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.236 228 G C -0.537 174.534 174.900 0.286 0.000 0.991 228 G CA -0.252 44.987 45.100 0.232 0.000 0.629 228 G HN 0.429 nan 8.290 nan 0.000 0.517 229 W N 1.802 123.135 121.300 0.055 0.000 2.316 229 W HA 0.684 5.344 4.660 -0.000 0.000 0.311 229 W C 0.547 177.131 176.519 0.109 0.000 1.217 229 W CA -0.855 56.540 57.345 0.084 0.000 1.199 229 W CB 0.760 30.257 29.460 0.063 0.000 1.202 229 W HN 0.217 nan 8.180 nan 0.000 0.528 230 E N 1.644 122.035 120.200 0.319 0.000 2.266 230 E HA 0.512 4.861 4.350 -0.001 0.000 0.277 230 E C -1.241 175.615 176.600 0.426 0.000 1.018 230 E CA -0.390 56.198 56.400 0.312 0.000 0.840 230 E CB 1.131 30.980 29.700 0.249 0.000 1.082 230 E HN 0.215 nan 8.360 nan 0.000 0.395 231 V N 2.353 122.466 119.914 0.331 0.000 2.709 231 V HA 0.641 4.761 4.120 -0.001 0.000 0.308 231 V C -0.806 175.454 176.094 0.276 0.000 1.062 231 V CA -0.811 61.657 62.300 0.281 0.000 0.901 231 V CB 1.718 33.644 31.823 0.171 0.000 1.003 231 V HN 0.762 nan 8.190 nan 0.000 0.425 232 A N 3.968 126.953 122.820 0.275 0.000 2.310 232 A HA 0.817 5.136 4.320 -0.001 0.000 0.304 232 A C -0.749 176.908 177.584 0.122 0.000 1.231 232 A CA -0.477 51.703 52.037 0.238 0.000 0.799 232 A CB 0.617 19.839 19.000 0.370 0.000 1.162 232 A HN 0.887 nan 8.150 nan 0.000 0.486 233 D N 1.405 121.858 120.400 0.088 0.000 2.559 233 D HA 0.675 5.314 4.640 -0.001 0.000 0.250 233 D C -1.072 175.246 176.300 0.031 0.000 1.135 233 D CA -0.661 53.367 54.000 0.045 0.000 0.955 233 D CB 1.894 42.711 40.800 0.028 0.000 1.442 233 D HN 0.179 nan 8.370 nan 0.000 0.471 234 K N 0.458 120.864 120.400 0.010 0.000 2.565 234 K HA 0.372 4.691 4.320 -0.001 0.000 0.249 234 K C -0.853 175.736 176.600 -0.018 0.000 0.958 234 K CA -0.373 55.913 56.287 -0.002 0.000 0.806 234 K CB 1.391 33.889 32.500 -0.004 0.000 1.194 234 K HN 0.605 nan 8.250 nan 0.000 0.434 235 T N -0.087 114.452 114.554 -0.024 0.000 2.847 235 T HA 0.861 5.210 4.350 -0.001 0.000 0.279 235 T C 0.349 175.022 174.700 -0.044 0.000 0.984 235 T CA -0.561 61.511 62.100 -0.046 0.000 0.988 235 T CB 1.549 70.385 68.868 -0.053 0.000 1.040 235 T HN 0.604 nan 8.240 nan 0.000 0.528 236 G N -1.025 107.729 108.800 -0.077 0.000 2.742 236 G HA2 0.693 4.652 3.960 -0.001 0.000 0.296 236 G HA3 0.693 4.652 3.960 -0.001 0.000 0.296 236 G C -1.668 173.152 174.900 -0.133 0.000 1.436 236 G CA -0.599 44.465 45.100 -0.059 0.000 0.928 236 G HN 1.099 nan 8.290 nan 0.000 0.520 237 A N 0.002 122.761 122.820 -0.100 0.000 2.459 237 A HA 0.981 5.301 4.320 -0.001 0.000 0.296 237 A C 0.063 177.643 177.584 -0.007 0.000 1.039 237 A CA 0.085 52.042 52.037 -0.133 0.000 0.698 237 A CB 1.761 20.681 19.000 -0.133 0.000 1.261 237 A HN 1.995 nan 8.150 nan 0.000 0.405 241 Y N 0.134 120.464 120.300 0.049 0.000 3.929 241 Y HA -0.101 4.448 4.550 -0.001 0.000 0.225 241 Y C 1.506 177.460 175.900 0.090 0.000 1.200 241 Y CA 1.736 59.868 58.100 0.053 0.000 1.791 241 Y CB -1.624 36.855 38.460 0.031 0.000 1.561 241 Y HN 2.344 nan 8.280 nan 0.000 0.657 242 G N 0.225 109.139 108.800 0.190 0.000 2.305 242 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.287 242 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.287 242 G C 0.159 175.205 174.900 0.244 0.000 1.036 242 G CA 0.490 45.736 45.100 0.243 0.000 0.887 242 G HN 0.563 nan 8.290 nan 0.000 0.505 243 T N 0.065 114.735 114.554 0.194 0.000 2.779 243 T HA 0.503 4.852 4.350 -0.001 0.000 0.296 243 T C 0.454 175.125 174.700 -0.049 0.000 0.938 243 T CA 0.211 62.383 62.100 0.120 0.000 1.119 243 T CB 1.243 70.188 68.868 0.129 0.000 0.891 243 T HN 0.512 nan 8.240 nan 0.000 0.526 244 R N 3.527 123.948 120.500 -0.132 0.000 2.500 244 R HA 0.420 4.759 4.340 -0.001 0.000 0.299 244 R C -1.201 174.962 176.300 -0.229 0.000 1.038 244 R CA -0.647 55.241 56.100 -0.352 0.000 0.903 244 R CB 0.302 30.299 30.300 -0.506 0.000 1.177 244 R HN 0.505 nan 8.270 nan 0.000 0.455 245 N N 1.711 120.290 118.700 -0.201 0.000 2.381 245 N HA 0.464 5.203 4.740 -0.001 0.000 0.294 245 N C -1.619 173.814 175.510 -0.128 0.000 1.216 245 N CA -0.677 52.280 53.050 -0.155 0.000 0.803 245 N CB 1.918 40.346 38.487 -0.099 0.000 1.372 245 N HN 0.474 nan 8.380 nan 0.000 0.500 246 D N 0.427 120.763 120.400 -0.106 0.000 2.931 246 D HA 0.388 5.027 4.640 -0.001 0.000 0.215 246 D C -1.169 175.098 176.300 -0.056 0.000 1.297 246 D CA -0.432 53.524 54.000 -0.073 0.000 0.892 246 D CB 1.088 41.844 40.800 -0.074 0.000 1.642 246 D HN 0.501 nan 8.370 nan 0.000 0.560 247 I N 0.078 120.628 120.570 -0.033 0.000 2.530 247 I HA 1.017 5.186 4.170 -0.001 0.000 0.297 247 I C -0.705 175.406 176.117 -0.010 0.000 1.011 247 I CA -0.789 60.500 61.300 -0.019 0.000 1.107 247 I CB 2.043 40.038 38.000 -0.009 0.000 1.285 247 I HN 0.408 nan 8.210 nan 0.000 0.436 248 A N 5.682 128.494 122.820 -0.014 0.000 2.599 248 A HA 0.818 5.137 4.320 -0.001 0.000 0.290 248 A C -1.444 176.094 177.584 -0.077 0.000 1.101 248 A CA -0.624 51.400 52.037 -0.022 0.000 0.674 248 A CB 1.762 20.757 19.000 -0.008 0.000 1.277 248 A HN 0.589 nan 8.150 nan 0.000 0.419 249 I N 0.933 121.415 120.570 -0.147 0.000 2.433 249 I HA 0.520 4.689 4.170 -0.001 0.000 0.292 249 I C -0.778 175.043 176.117 -0.493 0.000 1.001 249 I CA -0.310 60.749 61.300 -0.402 0.000 1.119 249 I CB 1.071 38.719 38.000 -0.587 0.000 1.289 249 I HN 0.509 nan 8.210 nan 0.000 0.438 250 I N 4.924 125.200 120.570 -0.490 0.000 2.498 250 I HA 0.367 4.537 4.170 -0.001 0.000 0.290 250 I C -0.926 174.984 176.117 -0.345 0.000 1.032 250 I CA -0.483 60.696 61.300 -0.203 0.000 1.073 250 I CB 2.339 40.404 38.000 0.107 0.000 1.251 250 I HN 0.372 nan 8.210 nan 0.000 0.426 251 W N 6.984 128.264 121.300 -0.032 0.000 2.318 251 W HA 0.365 5.024 4.660 -0.002 0.000 0.315 251 W C -2.543 173.716 176.519 -0.434 0.000 1.033 251 W CA -1.672 55.566 57.345 -0.179 0.000 1.275 251 W CB 1.609 30.997 29.460 -0.119 0.000 1.250 251 W HN 0.147 nan 8.180 nan 0.000 0.421 255 K N 0.308 120.608 120.400 -0.166 0.000 2.427 255 K HA 0.655 4.974 4.320 -0.001 0.000 0.252 255 K C -0.570 175.954 176.600 -0.126 0.000 0.931 255 K CA 0.215 56.439 56.287 -0.105 0.000 0.793 255 K CB 2.176 34.639 32.500 -0.062 0.000 1.211 255 K HN 0.400 nan 8.250 nan 0.000 0.426 256 G N 2.000 110.751 108.800 -0.082 0.000 2.355 256 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.619 256 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.619 256 G C -1.728 173.148 174.900 -0.040 0.000 1.337 256 G CA -1.120 43.935 45.100 -0.075 0.000 0.993 256 G HN 0.499 nan 8.290 nan 0.000 0.599 257 D N 1.658 122.036 120.400 -0.037 0.000 2.329 257 D HA 0.555 5.194 4.640 -0.001 0.000 0.246 257 D C -1.565 174.687 176.300 -0.079 0.000 1.111 257 D CA -0.596 53.396 54.000 -0.014 0.000 0.941 257 D CB 0.951 41.740 40.800 -0.018 0.000 1.169 257 D HN 0.333 nan 8.370 nan 0.000 0.441 258 P HA 0.046 nan 4.420 nan 0.000 0.269 258 P C -0.707 176.421 177.300 -0.287 0.000 1.215 258 P CA -0.278 62.570 63.100 -0.419 0.000 0.780 258 P CB 0.641 31.901 31.700 -0.733 0.000 0.898 259 V N 2.830 122.562 119.914 -0.302 0.000 2.459 259 V HA 0.243 4.363 4.120 -0.001 0.000 0.295 259 V C 0.455 176.438 176.094 -0.186 0.000 1.029 259 V CA -0.791 61.411 62.300 -0.164 0.000 0.874 259 V CB 1.799 33.592 31.823 -0.049 0.000 0.985 259 V HN 0.431 nan 8.190 nan 0.000 0.438 260 V N 4.305 124.147 119.914 -0.120 0.000 2.439 260 V HA 0.847 4.966 4.120 -0.001 0.000 0.282 260 V C -0.707 175.366 176.094 -0.036 0.000 1.039 260 V CA -0.614 61.641 62.300 -0.076 0.000 0.913 260 V CB 1.364 33.186 31.823 -0.002 0.000 0.983 260 V HN 0.706 nan 8.190 nan 0.000 0.460 261 L N 4.376 125.584 121.223 -0.025 0.000 2.436 261 L HA 0.973 5.312 4.340 -0.001 0.000 0.268 261 L C -0.265 176.609 176.870 0.008 0.000 0.974 261 L CA -0.409 54.422 54.840 -0.015 0.000 0.826 261 L CB 1.795 43.831 42.059 -0.038 0.000 1.291 261 L HN 1.130 nan 8.230 nan 0.000 0.406 262 A N 4.635 127.474 122.820 0.031 0.000 2.319 262 A HA 0.806 5.125 4.320 -0.001 0.000 0.310 262 A C -1.508 176.042 177.584 -0.056 0.000 1.152 262 A CA -0.514 51.525 52.037 0.003 0.000 0.783 262 A CB 1.533 20.560 19.000 0.045 0.000 1.184 262 A HN 0.562 nan 8.150 nan 0.000 0.474 263 V N 4.489 124.341 119.914 -0.102 0.000 2.376 263 V HA 0.444 4.563 4.120 -0.001 0.000 0.287 263 V C -0.403 175.554 176.094 -0.228 0.000 1.015 263 V CA -0.180 62.025 62.300 -0.159 0.000 0.834 263 V CB 0.894 32.640 31.823 -0.129 0.000 1.001 263 V HN 0.785 nan 8.190 nan 0.000 0.428 264 L N 4.177 125.174 121.223 -0.378 0.000 2.333 264 L HA 0.962 5.301 4.340 -0.001 0.000 0.269 264 L C 0.007 176.455 176.870 -0.703 0.000 1.010 264 L CA -0.425 54.058 54.840 -0.594 0.000 0.818 264 L CB 2.282 43.783 42.059 -0.931 0.000 1.306 264 L HN 0.746 nan 8.230 nan 0.000 0.430 265 S N 0.335 115.758 115.700 -0.462 0.000 2.570 265 S HA 0.882 5.351 4.470 -0.001 0.000 0.270 265 S C -0.890 173.833 174.600 0.206 0.000 1.149 265 S CA -0.462 57.681 58.200 -0.096 0.000 0.837 265 S CB 2.084 65.252 63.200 -0.053 0.000 1.124 265 S HN 0.863 nan 8.310 nan 0.000 0.465 266 S N 0.769 116.689 115.700 0.368 0.000 2.588 266 S HA 0.781 5.251 4.470 -0.001 0.000 0.269 266 S C -1.245 173.500 174.600 0.241 0.000 1.157 266 S CA -1.150 57.237 58.200 0.310 0.000 0.824 266 S CB 1.459 64.857 63.200 0.329 0.000 1.126 266 S HN 0.991 nan 8.310 nan 0.000 0.464 267 R N 0.152 120.785 120.500 0.222 0.000 2.939 267 R HA 0.497 4.837 4.340 -0.001 0.000 0.254 267 R C 0.122 176.550 176.300 0.213 0.000 1.123 267 R CA -0.497 55.719 56.100 0.192 0.000 1.020 267 R CB 0.717 31.120 30.300 0.172 0.000 1.206 267 R HN 0.889 nan 8.270 nan 0.000 0.491 268 D N 0.584 121.088 120.400 0.173 0.000 2.323 268 D HA -0.050 4.589 4.640 -0.001 0.000 0.209 268 D C -0.421 176.021 176.300 0.238 0.000 0.973 268 D CA 0.750 54.863 54.000 0.187 0.000 0.874 268 D CB 0.449 41.316 40.800 0.112 0.000 0.930 268 D HN 0.263 nan 8.370 nan 0.000 0.521 269 K N 1.370 121.847 120.400 0.128 0.000 2.185 269 K HA 0.232 4.552 4.320 -0.001 0.000 0.269 269 K C 0.571 176.979 176.600 -0.320 0.000 0.987 269 K CA -0.650 55.619 56.287 -0.029 0.000 0.865 269 K CB 2.780 35.263 32.500 -0.029 0.000 1.090 269 K HN -0.208 nan 8.250 nan 0.000 0.450 270 K N 1.919 121.862 120.400 -0.761 0.000 2.089 270 K HA -0.209 4.110 4.320 -0.001 0.000 0.210 270 K C 0.464 176.742 176.600 -0.536 0.000 1.048 270 K CA 1.899 57.420 56.287 -1.277 0.000 0.926 270 K CB 0.172 32.165 32.500 -0.845 0.000 0.714 270 K HN 0.547 nan 8.250 nan 0.000 0.448 271 D N 0.099 120.327 120.400 -0.286 0.000 2.342 271 D HA 0.125 4.764 4.640 -0.001 0.000 0.221 271 D C -0.456 175.791 176.300 -0.089 0.000 1.101 271 D CA 0.175 54.087 54.000 -0.148 0.000 0.837 271 D CB 0.423 41.158 40.800 -0.107 0.000 0.938 271 D HN 0.330 nan 8.370 nan 0.000 0.508 272 A N 0.989 123.762 122.820 -0.079 0.000 2.531 272 A HA 0.069 4.388 4.320 -0.001 0.000 0.236 272 A C 0.603 178.192 177.584 0.009 0.000 1.062 272 A CA 0.292 52.322 52.037 -0.012 0.000 0.760 272 A CB 0.495 19.516 19.000 0.036 0.000 0.995 272 A HN -0.023 nan 8.150 nan 0.000 0.501 273 K N 0.596 120.991 120.400 -0.008 0.000 2.118 273 K HA 0.461 4.780 4.320 -0.001 0.000 0.267 273 K C -0.715 175.887 176.600 0.004 0.000 0.991 273 K CA -0.212 56.031 56.287 -0.073 0.000 0.916 273 K CB 1.009 33.438 32.500 -0.119 0.000 1.041 273 K HN 0.712 nan 8.250 nan 0.000 0.455 274 Y N -1.157 119.169 120.300 0.043 0.000 2.519 274 Y HA 0.543 5.092 4.550 -0.001 0.000 0.324 274 Y C -0.468 175.464 175.900 0.053 0.000 1.214 274 Y CA -1.395 56.735 58.100 0.051 0.000 1.260 274 Y CB 0.941 39.420 38.460 0.031 0.000 1.311 274 Y HN 0.362 nan 8.280 nan 0.000 0.505 275 D N 0.733 121.331 120.400 0.330 0.000 2.696 275 D HA 0.186 4.826 4.640 -0.001 0.000 0.251 275 D C -0.401 175.993 176.300 0.157 0.000 1.188 275 D CA -0.349 53.787 54.000 0.228 0.000 0.876 275 D CB 1.524 42.490 40.800 0.277 0.000 1.334 275 D HN 0.693 nan 8.370 nan 0.000 0.540 276 D N 2.415 122.919 120.400 0.173 0.000 2.218 276 D HA -0.117 4.522 4.640 -0.001 0.000 0.204 276 D C 1.529 177.793 176.300 -0.059 0.000 0.976 276 D CA 0.871 54.904 54.000 0.054 0.000 0.853 276 D CB 0.357 41.205 40.800 0.080 0.000 0.939 276 D HN 0.465 nan 8.370 nan 0.000 0.481 277 K N 0.048 120.416 120.400 -0.052 0.000 2.152 277 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 277 K C 1.973 178.330 176.600 -0.405 0.000 1.048 277 K CA 0.379 56.603 56.287 -0.105 0.000 0.933 277 K CB -0.135 32.430 32.500 0.110 0.000 0.721 277 K HN 0.089 nan 8.250 nan 0.000 0.447 278 L N 1.094 121.850 121.223 -0.778 0.000 2.046 278 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 278 L C 1.791 178.428 176.870 -0.388 0.000 1.077 278 L CA 1.642 55.913 54.840 -0.948 0.000 0.747 278 L CB -0.220 41.341 42.059 -0.831 0.000 0.896 278 L HN 0.027 nan 8.230 nan 0.000 0.432 279 I N 0.061 120.479 120.570 -0.254 0.000 2.286 279 I HA -0.166 4.004 4.170 -0.001 0.000 0.245 279 I C 2.643 178.689 176.117 -0.118 0.000 1.104 279 I CA 1.370 62.575 61.300 -0.158 0.000 1.397 279 I CB -1.040 36.879 38.000 -0.135 0.000 1.072 279 I HN 0.305 nan 8.210 nan 0.000 0.417 280 A N 0.161 122.914 122.820 -0.112 0.000 1.883 280 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 280 A C 2.267 179.806 177.584 -0.075 0.000 1.186 280 A CA 1.650 53.641 52.037 -0.078 0.000 0.624 280 A CB -0.505 18.461 19.000 -0.056 0.000 0.822 280 A HN 0.350 nan 8.150 nan 0.000 0.444 281 E N -0.112 120.034 120.200 -0.090 0.000 2.072 281 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 281 E C 2.357 178.933 176.600 -0.039 0.000 0.985 281 E CA 1.244 57.610 56.400 -0.056 0.000 0.801 281 E CB -0.705 28.977 29.700 -0.031 0.000 0.750 281 E HN 0.566 nan 8.360 nan 0.000 0.452 282 A N 0.717 123.519 122.820 -0.029 0.000 1.933 282 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 282 A C 2.425 180.062 177.584 0.089 0.000 1.175 282 A CA 2.036 54.125 52.037 0.087 0.000 0.628 282 A CB -0.839 18.188 19.000 0.044 0.000 0.814 282 A HN 0.239 nan 8.150 nan 0.000 0.444 283 T N -0.107 114.444 114.554 -0.005 0.000 2.821 283 T HA -0.111 4.238 4.350 -0.001 0.000 0.267 283 T C 1.887 176.551 174.700 -0.059 0.000 1.046 283 T CA 1.706 63.788 62.100 -0.029 0.000 1.139 283 T CB -0.166 68.666 68.868 -0.059 0.000 0.871 283 T HN 0.573 nan 8.240 nan 0.000 0.454 284 K N 0.602 120.957 120.400 -0.075 0.000 2.057 284 K HA -0.040 4.279 4.320 -0.001 0.000 0.207 284 K C 2.286 178.822 176.600 -0.107 0.000 1.049 284 K CA 0.917 57.138 56.287 -0.110 0.000 0.931 284 K CB -0.377 32.065 32.500 -0.097 0.000 0.714 284 K HN 0.145 nan 8.250 nan 0.000 0.440 285 V N 0.881 120.737 119.914 -0.096 0.000 2.343 285 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 285 V C 2.238 178.285 176.094 -0.079 0.000 1.051 285 V CA 1.490 63.690 62.300 -0.168 0.000 1.036 285 V CB -0.404 31.185 31.823 -0.391 0.000 0.654 285 V HN 0.090 nan 8.190 nan 0.000 0.451 286 V N -0.011 119.932 119.914 0.049 0.000 2.255 286 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 286 V C 2.340 178.432 176.094 -0.004 0.000 1.051 286 V CA 2.205 64.553 62.300 0.080 0.000 1.018 286 V CB -0.564 31.302 31.823 0.070 0.000 0.641 286 V HN 0.446 nan 8.190 nan 0.000 0.445 287 L N -0.482 120.700 121.223 -0.068 0.000 2.012 287 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 287 L C 2.703 179.527 176.870 -0.078 0.000 1.073 287 L CA 1.553 56.320 54.840 -0.121 0.000 0.748 287 L CB -0.822 41.046 42.059 -0.317 0.000 0.891 287 L HN 0.244 nan 8.230 nan 0.000 0.431 288 K N 0.840 121.185 120.400 -0.092 0.000 2.032 288 K HA -0.153 4.166 4.320 -0.001 0.000 0.209 288 K C 2.092 178.668 176.600 -0.041 0.000 1.048 288 K CA 1.866 58.111 56.287 -0.071 0.000 0.927 288 K CB -0.556 31.890 32.500 -0.091 0.000 0.712 288 K HN 0.280 nan 8.250 nan 0.000 0.441 289 A N 0.504 123.300 122.820 -0.040 0.000 1.972 289 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 289 A C 1.147 178.734 177.584 0.005 0.000 1.169 289 A CA 0.763 52.789 52.037 -0.018 0.000 0.635 289 A CB -0.199 18.801 19.000 0.001 0.000 0.810 289 A HN 0.196 nan 8.150 nan 0.000 0.446 290 L N 0.000 121.234 121.223 0.018 0.000 2.949 290 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 290 L CA 0.000 54.867 54.840 0.045 0.000 0.813 290 L CB 0.000 42.103 42.059 0.073 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502