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 3i5d_1_A DATA FIRST_RESID 36 DATA SEQUENCE RFTQALVIAY VIGYVCVYNK GYQDTDTVLS SVTTKVKGIA LTNTSELGER DATA SEQUENCE IWDVADYIIP PQEDGSFFVL TNMIITTNQT QSKcAENPTP ASTcTSHRDc DATA SEQUENCE KRGFNDARGD GVRTGRcVSY SASVKTcEVL SWcPLEKIVD PPNPPLLADA DATA SEQUENCE ENFTVLIKNN IRYPKFNFNK RNILPNINSS YLTHcVFSRK TDPDcPIFRL DATA SEQUENCE GDIVGEAEED FQIMAVRGGV MGVQIRWDcD LDMPQSWcVP RYTFRRLDNK DATA SEQUENCE DPDNNVAPGY NFRFAKYYKN SDGTETRTLI KGYGIRFDVM VFGQAGKFNI DATA SEQUENCE IPTLLNIGAG LALLGLVNVI CDWI 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 36 R HA 0.000 nan 4.340 nan 0.000 0.208 36 R C 0.000 176.298 176.300 -0.003 0.000 0.893 36 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 36 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 37 F N 1.877 121.824 119.950 -0.005 0.000 2.219 37 F HA 0.058 4.584 4.527 -0.002 0.000 0.294 37 F C 2.800 178.596 175.800 -0.008 0.000 1.086 37 F CA 2.549 60.546 58.000 -0.005 0.000 1.330 37 F CB -0.858 38.138 39.000 -0.007 0.000 1.047 37 F HN 0.502 nan 8.300 nan 0.000 0.495 38 T N -2.576 111.969 114.554 -0.013 0.000 2.904 38 T HA 0.029 4.378 4.350 -0.002 0.000 0.267 38 T C 1.900 176.590 174.700 -0.016 0.000 1.059 38 T CA 2.193 64.281 62.100 -0.021 0.000 1.137 38 T CB -1.114 67.736 68.868 -0.031 0.000 0.879 38 T HN 0.826 nan 8.240 nan 0.000 0.467 39 Q N 1.001 120.795 119.800 -0.009 0.000 2.167 39 Q HA 0.400 4.739 4.340 -0.002 0.000 0.202 39 Q C 2.510 178.516 176.000 0.010 0.000 0.970 39 Q CA 1.669 57.471 55.803 -0.001 0.000 0.855 39 Q CB -1.149 27.589 28.738 0.000 0.000 0.911 39 Q HN 0.930 nan 8.270 nan 0.000 0.438 40 A N -0.629 122.196 122.820 0.009 0.000 2.123 40 A HA 0.333 4.652 4.320 -0.002 0.000 0.214 40 A C 2.156 179.756 177.584 0.026 0.000 1.152 40 A CA 1.215 53.262 52.037 0.017 0.000 0.728 40 A CB -0.081 18.926 19.000 0.011 0.000 0.814 40 A HN 0.571 nan 8.150 nan 0.000 0.464 41 L N 0.282 121.517 121.223 0.020 0.000 2.102 41 L HA -0.023 4.316 4.340 -0.002 0.000 0.202 41 L C 2.473 179.382 176.870 0.065 0.000 1.076 41 L CA 2.111 56.968 54.840 0.029 0.000 0.761 41 L CB -0.329 41.728 42.059 -0.003 0.000 0.921 41 L HN 0.293 nan 8.230 nan 0.000 0.444 42 V N -2.061 117.873 119.914 0.034 0.000 2.548 42 V HA -0.190 3.929 4.120 -0.002 0.000 0.249 42 V C 2.366 178.551 176.094 0.153 0.000 1.055 42 V CA 1.859 64.196 62.300 0.063 0.000 1.065 42 V CB -1.043 30.769 31.823 -0.018 0.000 0.681 42 V HN 0.499 nan 8.190 nan 0.000 0.462 43 I N 0.956 121.583 120.570 0.095 0.000 2.315 43 I HA -0.104 4.065 4.170 -0.002 0.000 0.248 43 I C 2.449 178.626 176.117 0.099 0.000 1.117 43 I CA 1.632 62.984 61.300 0.088 0.000 1.404 43 I CB -0.284 37.745 38.000 0.050 0.000 1.071 43 I HN 0.385 nan 8.210 nan 0.000 0.419 44 A N -0.789 122.093 122.820 0.102 0.000 2.169 44 A HA -0.181 4.138 4.320 -0.002 0.000 0.212 44 A C 1.993 179.664 177.584 0.145 0.000 1.153 44 A CA 0.587 52.682 52.037 0.096 0.000 0.756 44 A CB -0.644 18.398 19.000 0.071 0.000 0.813 44 A HN 0.687 nan 8.150 nan 0.000 0.471 45 Y N 0.400 120.730 120.300 0.050 0.000 2.301 45 Y HA -0.034 4.515 4.550 -0.001 0.000 0.295 45 Y C 2.132 178.125 175.900 0.154 0.000 1.119 45 Y CA 1.681 59.822 58.100 0.069 0.000 1.162 45 Y CB 0.042 38.504 38.460 0.002 0.000 1.046 45 Y HN 0.149 nan 8.280 nan 0.000 0.538 46 V N -0.894 119.161 119.914 0.234 0.000 2.300 46 V HA -0.143 3.977 4.120 -0.002 0.000 0.241 46 V C 2.097 178.231 176.094 0.067 0.000 1.034 46 V CA 1.767 64.148 62.300 0.135 0.000 1.021 46 V CB -1.065 30.885 31.823 0.211 0.000 0.662 46 V HN 0.384 nan 8.190 nan 0.000 0.458 47 I N 1.746 122.357 120.570 0.068 0.000 2.226 47 I HA -0.059 4.110 4.170 -0.002 0.000 0.245 47 I C 2.694 178.821 176.117 0.017 0.000 1.100 47 I CA 1.840 63.155 61.300 0.025 0.000 1.374 47 I CB -0.992 37.014 38.000 0.011 0.000 1.057 47 I HN 0.492 nan 8.210 nan 0.000 0.413 48 G N -0.482 108.342 108.800 0.041 0.000 2.411 48 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.213 48 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.213 48 G C 1.528 176.464 174.900 0.060 0.000 1.166 48 G CA 0.378 45.505 45.100 0.045 0.000 0.802 48 G HN 0.334 nan 8.290 nan 0.000 0.533 49 Y N 0.096 120.336 120.300 -0.100 0.000 2.222 49 Y HA 0.288 4.838 4.550 -0.001 0.000 0.290 49 Y C 2.451 178.308 175.900 -0.071 0.000 1.123 49 Y CA 1.013 59.025 58.100 -0.146 0.000 1.120 49 Y CB -0.234 38.016 38.460 -0.351 0.000 1.060 49 Y HN -0.034 nan 8.280 nan 0.000 0.508 50 V N -0.212 119.614 119.914 -0.146 0.000 3.510 50 V HA -0.087 4.032 4.120 -0.002 0.000 0.270 50 V C 0.714 176.793 176.094 -0.025 0.000 1.201 50 V CA 1.334 63.546 62.300 -0.147 0.000 1.166 50 V CB -0.857 30.962 31.823 -0.007 0.000 0.825 50 V HN 0.750 nan 8.190 nan 0.000 0.484 51 C N -1.581 117.733 119.300 0.023 0.000 3.385 51 C HA 0.350 4.809 4.460 -0.002 0.000 0.288 51 C C 1.724 176.821 174.990 0.180 0.000 1.429 51 C CA 0.434 59.548 59.018 0.160 0.000 1.778 51 C CB -0.168 27.628 27.740 0.094 0.000 2.503 51 C HN 0.572 nan 8.230 nan 0.000 0.646 52 V N -2.924 117.033 119.914 0.071 0.000 3.177 52 V HA 0.220 4.339 4.120 -0.002 0.000 0.220 52 V C 1.655 177.755 176.094 0.009 0.000 1.395 52 V CA 0.497 62.837 62.300 0.066 0.000 1.317 52 V CB -0.952 30.889 31.823 0.031 0.000 1.148 52 V HN 0.257 nan 8.190 nan 0.000 0.499 53 Y N 3.156 123.351 120.300 -0.174 0.000 2.200 53 Y HA 0.007 4.556 4.550 -0.002 0.000 0.290 53 Y C 2.569 178.307 175.900 -0.271 0.000 1.137 53 Y CA 3.046 60.996 58.100 -0.250 0.000 1.163 53 Y CB -0.490 37.731 38.460 -0.399 0.000 0.988 53 Y HN 0.482 nan 8.280 nan 0.000 0.518 54 N N -0.378 118.185 118.700 -0.228 0.000 2.356 54 N HA 0.146 4.886 4.740 -0.002 0.000 0.178 54 N C 1.160 176.583 175.510 -0.146 0.000 1.075 54 N CA 0.896 53.818 53.050 -0.213 0.000 0.889 54 N CB -0.434 37.960 38.487 -0.154 0.000 0.999 54 N HN 0.413 nan 8.380 nan 0.000 0.464 55 K N -0.144 120.210 120.400 -0.076 0.000 3.156 55 K HA -0.107 4.212 4.320 -0.002 0.000 0.266 55 K C 1.365 177.846 176.600 -0.198 0.000 0.966 55 K CA 1.251 57.490 56.287 -0.080 0.000 0.719 55 K CB -2.831 29.549 32.500 -0.201 0.000 1.333 55 K HN 1.409 nan 8.250 nan 0.000 0.468 56 G N -0.554 108.237 108.800 -0.014 0.000 2.776 56 G HA2 0.188 4.147 3.960 -0.002 0.000 0.209 56 G HA3 0.188 4.147 3.960 -0.002 0.000 0.209 56 G C 1.114 176.016 174.900 0.003 0.000 1.145 56 G CA 1.048 46.136 45.100 -0.020 0.000 0.791 56 G HN 1.441 nan 8.290 nan 0.000 0.530 57 Y N -1.705 118.588 120.300 -0.011 0.000 2.490 57 Y HA 0.583 5.132 4.550 -0.002 0.000 0.281 57 Y C 1.133 176.984 175.900 -0.083 0.000 1.174 57 Y CA -0.048 58.043 58.100 -0.014 0.000 1.295 57 Y CB -0.610 37.922 38.460 0.120 0.000 1.062 57 Y HN 0.231 nan 8.280 nan 0.000 0.522 58 Q N 1.626 121.141 119.800 -0.474 0.000 2.214 58 Q HA 0.573 4.912 4.340 -0.002 0.000 0.251 58 Q C -0.783 175.114 176.000 -0.172 0.000 0.936 58 Q CA -0.176 55.405 55.803 -0.371 0.000 0.894 58 Q CB 0.210 28.662 28.738 -0.476 0.000 1.252 58 Q HN 0.678 nan 8.270 nan 0.000 0.448 59 D N 0.269 120.628 120.400 -0.068 0.000 2.210 59 D HA 0.634 5.273 4.640 -0.002 0.000 0.249 59 D C 0.531 176.915 176.300 0.140 0.000 1.078 59 D CA 0.244 54.269 54.000 0.042 0.000 0.875 59 D CB 0.838 41.699 40.800 0.100 0.000 1.175 59 D HN 1.143 nan 8.370 nan 0.000 0.440 60 T N -0.315 114.279 114.554 0.066 0.000 2.899 60 T HA 0.535 4.884 4.350 -0.002 0.000 0.284 60 T C -0.341 174.383 174.700 0.040 0.000 1.004 60 T CA -0.281 61.861 62.100 0.070 0.000 1.043 60 T CB 0.815 69.701 68.868 0.029 0.000 1.013 60 T HN 0.515 nan 8.240 nan 0.000 0.518 61 D N 0.554 120.996 120.400 0.070 0.000 2.931 61 D HA 0.389 5.028 4.640 -0.002 0.000 0.215 61 D C -0.008 176.427 176.300 0.225 0.000 1.297 61 D CA -0.178 53.843 54.000 0.034 0.000 0.892 61 D CB 1.301 41.974 40.800 -0.212 0.000 1.642 61 D HN 0.666 nan 8.370 nan 0.000 0.560 62 T N -0.437 114.213 114.554 0.159 0.000 2.882 62 T HA 0.549 4.898 4.350 -0.002 0.000 0.287 62 T C 0.411 175.183 174.700 0.121 0.000 1.014 62 T CA -0.659 61.545 62.100 0.173 0.000 1.049 62 T CB 0.953 69.877 68.868 0.094 0.000 1.001 62 T HN 0.113 nan 8.240 nan 0.000 0.525 63 V N 1.369 121.301 119.914 0.030 0.000 2.583 63 V HA 0.558 4.677 4.120 -0.002 0.000 0.287 63 V C 0.905 176.888 176.094 -0.185 0.000 1.051 63 V CA -0.619 61.533 62.300 -0.247 0.000 1.010 63 V CB 0.409 32.069 31.823 -0.271 0.000 0.988 63 V HN 1.045 nan 8.190 nan 0.000 0.478 64 L N 3.458 124.524 121.223 -0.261 0.000 2.257 64 L HA 0.847 5.186 4.340 -0.002 0.000 0.290 64 L C 0.285 177.016 176.870 -0.230 0.000 1.044 64 L CA 0.063 54.791 54.840 -0.186 0.000 0.810 64 L CB 0.760 42.725 42.059 -0.157 0.000 1.193 64 L HN 0.821 nan 8.230 nan 0.000 0.425 65 S N 1.460 117.067 115.700 -0.154 0.000 2.664 65 S HA 0.894 5.363 4.470 -0.002 0.000 0.304 65 S C -0.168 174.377 174.600 -0.091 0.000 1.099 65 S CA 0.152 58.264 58.200 -0.147 0.000 1.003 65 S CB 1.495 64.650 63.200 -0.076 0.000 1.092 65 S HN 1.662 nan 8.310 nan 0.000 0.525 66 S N 1.543 117.197 115.700 -0.077 0.000 2.592 66 S HA 0.610 5.079 4.470 -0.002 0.000 0.275 66 S C -1.082 173.516 174.600 -0.004 0.000 1.169 66 S CA -0.408 57.770 58.200 -0.037 0.000 0.958 66 S CB 0.639 63.807 63.200 -0.054 0.000 1.095 66 S HN 1.176 nan 8.310 nan 0.000 0.471 67 V N 1.680 121.611 119.914 0.027 0.000 3.113 67 V HA 0.994 5.113 4.120 -0.002 0.000 0.316 67 V C -0.559 175.563 176.094 0.046 0.000 1.125 67 V CA -0.599 61.735 62.300 0.056 0.000 1.026 67 V CB 1.733 33.610 31.823 0.090 0.000 1.080 67 V HN 0.803 nan 8.190 nan 0.000 0.444 68 T N 1.415 115.998 114.554 0.048 0.000 3.295 68 T HA 0.623 4.972 4.350 -0.002 0.000 0.331 68 T C -0.496 174.203 174.700 -0.002 0.000 1.142 68 T CA -0.121 61.992 62.100 0.021 0.000 1.078 68 T CB 1.445 70.319 68.868 0.010 0.000 1.150 68 T HN 1.342 nan 8.240 nan 0.000 0.465 69 T N -1.081 113.444 114.554 -0.048 0.000 2.912 69 T HA 0.932 5.281 4.350 -0.002 0.000 0.288 69 T C -0.597 173.986 174.700 -0.195 0.000 1.030 69 T CA -0.938 61.060 62.100 -0.169 0.000 1.020 69 T CB 1.656 70.315 68.868 -0.349 0.000 1.056 69 T HN 0.805 nan 8.240 nan 0.000 0.480 70 K N 1.547 121.807 120.400 -0.232 0.000 2.652 70 K HA 0.663 4.982 4.320 -0.002 0.000 0.249 70 K C -0.799 175.653 176.600 -0.247 0.000 0.986 70 K CA -0.851 55.313 56.287 -0.204 0.000 0.867 70 K CB 1.284 33.712 32.500 -0.120 0.000 1.201 70 K HN 0.776 nan 8.250 nan 0.000 0.450 71 V N 1.970 121.711 119.914 -0.290 0.000 2.498 71 V HA 0.796 4.915 4.120 -0.002 0.000 0.279 71 V C 0.564 176.533 176.094 -0.209 0.000 1.048 71 V CA -0.373 61.763 62.300 -0.274 0.000 0.967 71 V CB 1.101 32.748 31.823 -0.293 0.000 0.988 71 V HN 1.012 nan 8.190 nan 0.000 0.473 72 K N 2.367 122.665 120.400 -0.171 0.000 2.345 72 K HA 0.911 5.230 4.320 -0.002 0.000 0.255 72 K C -0.069 176.464 176.600 -0.111 0.000 0.934 72 K CA -0.059 56.148 56.287 -0.133 0.000 0.801 72 K CB 1.819 34.277 32.500 -0.070 0.000 1.137 72 K HN 1.643 nan 8.250 nan 0.000 0.424 73 G N 0.156 108.873 108.800 -0.139 0.000 2.328 73 G HA2 0.521 4.480 3.960 -0.002 0.000 0.299 73 G HA3 0.521 4.480 3.960 -0.002 0.000 0.299 73 G C -1.359 173.588 174.900 0.078 0.000 1.435 73 G CA -0.008 45.151 45.100 0.098 0.000 0.865 73 G HN 1.631 nan 8.290 nan 0.000 0.601 74 I N -2.813 118.008 120.570 0.418 0.000 3.095 74 I HA 0.963 5.132 4.170 -0.002 0.000 0.310 74 I C -0.301 176.086 176.117 0.450 0.000 1.196 74 I CA -1.537 59.972 61.300 0.349 0.000 0.985 74 I CB 2.233 40.349 38.000 0.194 0.000 1.250 74 I HN 1.438 nan 8.210 nan 0.000 0.446 75 A N 2.729 125.779 122.820 0.383 0.000 2.455 75 A HA 0.886 5.205 4.320 -0.002 0.000 0.300 75 A C -0.775 176.972 177.584 0.272 0.000 1.040 75 A CA -0.366 51.839 52.037 0.281 0.000 0.697 75 A CB 1.580 20.758 19.000 0.297 0.000 1.265 75 A HN 1.504 nan 8.150 nan 0.000 0.407 76 L N 0.710 122.038 121.223 0.175 0.000 2.322 76 L HA 0.990 5.329 4.340 -0.002 0.000 0.279 76 L C 0.434 177.401 176.870 0.162 0.000 1.036 76 L CA -0.023 54.922 54.840 0.174 0.000 0.807 76 L CB 1.064 43.184 42.059 0.101 0.000 1.226 76 L HN 1.451 nan 8.230 nan 0.000 0.433 77 T N -1.381 113.296 114.554 0.205 0.000 2.937 77 T HA 0.462 4.811 4.350 -0.002 0.000 0.297 77 T C -0.478 174.297 174.700 0.125 0.000 0.991 77 T CA -0.708 61.487 62.100 0.159 0.000 0.990 77 T CB 0.512 69.515 68.868 0.224 0.000 0.991 77 T HN 0.581 nan 8.240 nan 0.000 0.440 78 N N 3.674 122.419 118.700 0.075 0.000 2.807 78 N HA 0.240 4.979 4.740 -0.002 0.000 0.259 78 N C 0.759 176.302 175.510 0.055 0.000 1.149 78 N CA -0.196 52.889 53.050 0.058 0.000 1.042 78 N CB 0.527 39.036 38.487 0.037 0.000 1.367 78 N HN 0.896 nan 8.380 nan 0.000 0.516 79 T N -1.900 112.698 114.554 0.074 0.000 2.724 79 T HA -0.001 4.348 4.350 -0.002 0.000 0.324 79 T C 1.683 176.409 174.700 0.044 0.000 1.071 79 T CA -0.244 61.895 62.100 0.066 0.000 1.061 79 T CB 0.496 69.417 68.868 0.089 0.000 0.990 79 T HN 0.386 nan 8.240 nan 0.000 0.543 80 S N 1.051 116.772 115.700 0.036 0.000 2.363 80 S HA -0.208 4.261 4.470 -0.002 0.000 0.218 80 S C 1.697 176.313 174.600 0.026 0.000 1.035 80 S CA 1.395 59.610 58.200 0.026 0.000 1.043 80 S CB -0.714 62.499 63.200 0.022 0.000 0.986 80 S HN 0.844 nan 8.310 nan 0.000 0.423 81 E N 0.810 121.027 120.200 0.029 0.000 2.201 81 E HA 0.208 4.557 4.350 -0.002 0.000 0.193 81 E C 1.873 178.490 176.600 0.028 0.000 0.957 81 E CA 0.268 56.683 56.400 0.026 0.000 0.858 81 E CB -0.216 29.498 29.700 0.024 0.000 0.816 81 E HN 0.283 nan 8.360 nan 0.000 0.475 82 L N 0.659 121.905 121.223 0.038 0.000 2.353 82 L HA 0.013 4.352 4.340 -0.002 0.000 0.220 82 L C 1.246 178.136 176.870 0.034 0.000 1.133 82 L CA 1.238 56.101 54.840 0.038 0.000 0.798 82 L CB -1.410 40.681 42.059 0.054 0.000 0.922 82 L HN 0.171 nan 8.230 nan 0.000 0.445 83 G N -1.131 107.691 108.800 0.037 0.000 2.877 83 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.279 83 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.279 83 G C 0.122 175.048 174.900 0.043 0.000 1.431 83 G CA -0.303 44.817 45.100 0.033 0.000 0.883 83 G HN 0.585 nan 8.290 nan 0.000 0.547 84 E N 0.029 120.252 120.200 0.039 0.000 2.760 84 E HA 0.386 4.736 4.350 -0.002 0.000 0.268 84 E C 0.776 177.402 176.600 0.042 0.000 0.935 84 E CA 1.597 58.025 56.400 0.046 0.000 0.960 84 E CB 0.277 29.998 29.700 0.034 0.000 0.931 84 E HN 1.108 nan 8.360 nan 0.000 0.483 85 R N 1.566 122.105 120.500 0.065 0.000 2.594 85 R HA 0.572 4.911 4.340 -0.002 0.000 0.265 85 R C -1.327 175.000 176.300 0.045 0.000 1.070 85 R CA -0.647 55.461 56.100 0.015 0.000 0.909 85 R CB 1.407 31.705 30.300 -0.005 0.000 1.243 85 R HN 0.640 nan 8.270 nan 0.000 0.455 86 I N 2.763 123.294 120.570 -0.065 0.000 2.525 86 I HA 0.394 4.563 4.170 -0.002 0.000 0.301 86 I C -1.150 174.877 176.117 -0.150 0.000 0.992 86 I CA -0.741 60.572 61.300 0.023 0.000 1.162 86 I CB 1.559 39.586 38.000 0.045 0.000 1.332 86 I HN 0.625 nan 8.210 nan 0.000 0.458 87 W N 4.617 125.937 121.300 0.034 0.000 2.453 87 W HA 0.241 4.900 4.660 -0.002 0.000 0.310 87 W C -0.691 175.888 176.519 0.100 0.000 1.000 87 W CA -0.870 56.485 57.345 0.017 0.000 1.367 87 W CB 0.881 30.311 29.460 -0.049 0.000 1.269 87 W HN 0.329 nan 8.180 nan 0.000 0.418 88 D N 1.664 122.234 120.400 0.284 0.000 2.402 88 D HA 0.003 4.642 4.640 -0.002 0.000 0.235 88 D C 1.162 177.532 176.300 0.117 0.000 1.226 88 D CA -0.285 53.816 54.000 0.169 0.000 0.918 88 D CB 1.176 42.040 40.800 0.107 0.000 1.043 88 D HN 0.251 nan 8.370 nan 0.000 0.506 89 V N 3.040 122.946 119.914 -0.014 0.000 2.409 89 V HA -0.420 3.699 4.120 -0.002 0.000 0.261 89 V C 2.139 178.166 176.094 -0.112 0.000 1.099 89 V CA 2.716 64.895 62.300 -0.203 0.000 1.100 89 V CB -0.581 30.674 31.823 -0.947 0.000 0.677 89 V HN 0.718 nan 8.190 nan 0.000 0.460 90 A N -0.604 122.165 122.820 -0.085 0.000 1.837 90 A HA -0.257 4.062 4.320 -0.002 0.000 0.216 90 A C 2.087 179.683 177.584 0.020 0.000 1.210 90 A CA 3.105 55.116 52.037 -0.043 0.000 0.632 90 A CB -1.457 17.523 19.000 -0.033 0.000 0.843 90 A HN 0.713 nan 8.150 nan 0.000 0.448 91 D N -3.535 116.897 120.400 0.055 0.000 2.259 91 D HA 0.057 4.696 4.640 -0.002 0.000 0.216 91 D C 1.917 178.291 176.300 0.123 0.000 0.961 91 D CA 1.089 55.121 54.000 0.054 0.000 0.878 91 D CB -0.376 40.428 40.800 0.008 0.000 1.009 91 D HN 0.411 nan 8.370 nan 0.000 0.490 92 Y N -0.113 120.243 120.300 0.094 0.000 2.490 92 Y HA 0.355 4.904 4.550 -0.002 0.000 0.285 92 Y C 1.937 178.013 175.900 0.292 0.000 1.117 92 Y CA -0.048 58.160 58.100 0.179 0.000 1.262 92 Y CB 0.227 38.787 38.460 0.166 0.000 1.043 92 Y HN 0.171 nan 8.280 nan 0.000 0.553 93 I N -0.414 120.400 120.570 0.406 0.000 3.645 93 I HA 0.001 4.170 4.170 -0.002 0.000 0.300 93 I C -0.077 176.176 176.117 0.227 0.000 1.260 93 I CA 0.527 62.002 61.300 0.290 0.000 1.365 93 I CB 0.406 38.490 38.000 0.141 0.000 1.077 93 I HN -0.134 nan 8.210 nan 0.000 0.439 94 I N 2.996 123.697 120.570 0.219 0.000 2.503 94 I HA 0.269 4.438 4.170 -0.002 0.000 0.277 94 I C -2.637 173.643 176.117 0.271 0.000 1.078 94 I CA -1.610 59.842 61.300 0.252 0.000 1.184 94 I CB 0.948 39.062 38.000 0.190 0.000 1.353 94 I HN -0.238 nan 8.210 nan 0.000 0.490 95 P HA 0.394 nan 4.420 nan 0.000 0.297 95 P C -2.452 175.047 177.300 0.330 0.000 1.342 95 P CA -1.345 61.914 63.100 0.264 0.000 0.801 95 P CB 1.177 32.988 31.700 0.185 0.000 0.920 96 P HA 0.374 nan 4.420 nan 0.000 0.347 96 P C -0.902 176.478 177.300 0.133 0.000 1.277 96 P CA -0.335 62.817 63.100 0.086 0.000 0.796 96 P CB 0.515 32.222 31.700 0.012 0.000 1.787 97 Q N -0.327 119.525 119.800 0.087 0.000 2.636 97 Q HA 0.480 4.819 4.340 -0.002 0.000 0.233 97 Q C 0.216 176.268 176.000 0.088 0.000 1.143 97 Q CA -0.175 55.685 55.803 0.094 0.000 0.969 97 Q CB -0.822 27.948 28.738 0.053 0.000 1.185 97 Q HN 0.444 nan 8.270 nan 0.000 0.546 98 E N 1.361 121.637 120.200 0.127 0.000 2.397 98 E HA 0.090 4.439 4.350 -0.002 0.000 0.254 98 E C 0.481 177.143 176.600 0.102 0.000 1.231 98 E CA 0.165 56.630 56.400 0.108 0.000 0.954 98 E CB 0.246 30.025 29.700 0.131 0.000 1.024 98 E HN 0.581 nan 8.360 nan 0.000 0.481 99 D N -0.417 120.032 120.400 0.081 0.000 2.036 99 D HA 0.002 4.641 4.640 -0.002 0.000 0.236 99 D C 1.918 178.273 176.300 0.092 0.000 0.976 99 D CA 1.459 55.499 54.000 0.067 0.000 0.918 99 D CB -1.223 39.605 40.800 0.047 0.000 1.094 99 D HN 0.600 nan 8.370 nan 0.000 0.459 100 G N 0.380 109.238 108.800 0.097 0.000 2.679 100 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.214 100 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.214 100 G C 0.723 175.748 174.900 0.208 0.000 1.315 100 G CA 1.305 46.480 45.100 0.124 0.000 0.836 100 G HN 0.451 nan 8.290 nan 0.000 0.580 101 S N 0.116 115.929 115.700 0.189 0.000 2.580 101 S HA 0.479 4.948 4.470 -0.002 0.000 0.266 101 S C -0.399 174.416 174.600 0.358 0.000 1.354 101 S CA 0.237 58.571 58.200 0.224 0.000 1.008 101 S CB 0.453 63.708 63.200 0.092 0.000 0.898 101 S HN 0.621 nan 8.310 nan 0.000 0.555 102 F N -1.261 118.806 119.950 0.195 0.000 2.668 102 F HA 0.767 5.293 4.527 -0.002 0.000 0.309 102 F C -1.469 174.554 175.800 0.372 0.000 1.117 102 F CA -1.668 56.475 58.000 0.237 0.000 0.951 102 F CB 1.174 40.272 39.000 0.164 0.000 1.323 102 F HN 0.445 nan 8.300 nan 0.000 0.451 103 F N 2.819 122.951 119.950 0.302 0.000 2.539 103 F HA 0.744 5.271 4.527 -0.002 0.000 0.328 103 F C -1.828 174.175 175.800 0.339 0.000 1.148 103 F CA -1.011 57.134 58.000 0.241 0.000 0.940 103 F CB 1.745 40.928 39.000 0.305 0.000 1.194 103 F HN 0.473 nan 8.300 nan 0.000 0.438 104 V N 7.428 127.132 119.914 -0.349 0.000 2.350 104 V HA 0.241 4.360 4.120 -0.002 0.000 0.276 104 V C -0.164 175.583 176.094 -0.578 0.000 1.028 104 V CA -0.775 61.404 62.300 -0.200 0.000 0.860 104 V CB 1.001 32.971 31.823 0.246 0.000 0.990 104 V HN 0.697 nan 8.190 nan 0.000 0.453 105 L N 5.996 126.988 121.223 -0.384 0.000 2.462 105 L HA 0.291 4.630 4.340 -0.002 0.000 0.272 105 L C 1.224 178.031 176.870 -0.104 0.000 1.166 105 L CA 1.377 56.078 54.840 -0.231 0.000 0.880 105 L CB 1.182 43.253 42.059 0.021 0.000 1.142 105 L HN 0.902 nan 8.230 nan 0.000 0.473 106 T N 0.363 114.860 114.554 -0.094 0.000 2.980 106 T HA 0.363 4.712 4.350 -0.002 0.000 0.252 106 T C 0.578 175.227 174.700 -0.087 0.000 0.962 106 T CA -0.272 61.800 62.100 -0.048 0.000 0.932 106 T CB 0.049 68.893 68.868 -0.040 0.000 1.188 106 T HN 0.460 nan 8.240 nan 0.000 0.500 107 N N 0.571 119.241 118.700 -0.049 0.000 2.610 107 N HA 0.736 5.475 4.740 -0.002 0.000 0.264 107 N C -1.756 173.800 175.510 0.076 0.000 1.348 107 N CA -0.798 52.227 53.050 -0.041 0.000 0.819 107 N CB 2.437 40.873 38.487 -0.085 0.000 1.521 107 N HN 0.534 nan 8.380 nan 0.000 0.497 108 M N -0.408 119.232 119.600 0.067 0.000 2.694 108 M HA 0.530 5.009 4.480 -0.002 0.000 0.276 108 M C -1.762 174.585 176.300 0.079 0.000 1.167 108 M CA -0.734 54.617 55.300 0.086 0.000 0.849 108 M CB 1.934 34.503 32.600 -0.051 0.000 1.705 108 M HN 0.252 nan 8.290 nan 0.000 0.504 109 I N 2.646 123.253 120.570 0.062 0.000 2.476 109 I HA 0.457 4.626 4.170 -0.002 0.000 0.281 109 I C -1.209 174.904 176.117 -0.007 0.000 1.040 109 I CA -0.488 60.837 61.300 0.041 0.000 1.094 109 I CB 1.765 39.809 38.000 0.073 0.000 1.219 109 I HN 0.629 nan 8.210 nan 0.000 0.450 110 I N 5.480 126.060 120.570 0.016 0.000 2.304 110 I HA 0.257 4.426 4.170 -0.002 0.000 0.291 110 I C 0.017 176.143 176.117 0.015 0.000 1.018 110 I CA -0.108 61.203 61.300 0.018 0.000 1.260 110 I CB 1.343 39.392 38.000 0.081 0.000 1.390 110 I HN 0.483 nan 8.210 nan 0.000 0.475 111 T N 4.367 118.914 114.554 -0.012 0.000 2.749 111 T HA 0.416 4.765 4.350 -0.002 0.000 0.287 111 T C 0.313 175.015 174.700 0.003 0.000 0.970 111 T CA -0.668 61.432 62.100 -0.001 0.000 0.980 111 T CB 1.138 69.998 68.868 -0.013 0.000 0.924 111 T HN 0.688 nan 8.240 nan 0.000 0.456 112 T N 0.153 114.726 114.554 0.032 0.000 2.938 112 T HA 0.528 4.877 4.350 -0.002 0.000 0.285 112 T C 0.485 175.224 174.700 0.065 0.000 1.028 112 T CA -0.886 61.245 62.100 0.052 0.000 1.005 112 T CB 0.679 69.589 68.868 0.070 0.000 1.157 112 T HN 0.453 nan 8.240 nan 0.000 0.550 113 N N 0.294 119.049 118.700 0.091 0.000 2.721 113 N HA -0.193 4.546 4.740 -0.002 0.000 0.249 113 N C -0.406 175.181 175.510 0.128 0.000 1.072 113 N CA 0.622 53.739 53.050 0.110 0.000 0.710 113 N CB -1.232 37.308 38.487 0.088 0.000 0.993 113 N HN 0.745 nan 8.380 nan 0.000 0.547 114 Q N -0.074 119.800 119.800 0.123 0.000 2.327 114 Q HA 0.378 4.717 4.340 -0.002 0.000 0.254 114 Q C 0.268 176.521 176.000 0.420 0.000 0.952 114 Q CA 0.733 56.673 55.803 0.228 0.000 0.884 114 Q CB 0.938 29.758 28.738 0.138 0.000 1.224 114 Q HN 0.528 nan 8.270 nan 0.000 0.422 115 T N -1.363 113.482 114.554 0.484 0.000 2.894 115 T HA 0.221 4.570 4.350 -0.002 0.000 0.309 115 T C -0.650 174.107 174.700 0.095 0.000 1.208 115 T CA -1.151 61.180 62.100 0.384 0.000 1.016 115 T CB 1.445 70.430 68.868 0.196 0.000 1.192 115 T HN 0.317 nan 8.240 nan 0.000 0.491 116 Q N 1.557 121.210 119.800 -0.245 0.000 2.244 116 Q HA 0.490 4.829 4.340 -0.002 0.000 0.278 116 Q C -0.136 175.766 176.000 -0.163 0.000 1.093 116 Q CA 0.344 55.901 55.803 -0.410 0.000 0.916 116 Q CB 0.823 29.287 28.738 -0.456 0.000 1.159 116 Q HN 0.833 nan 8.270 nan 0.000 0.384 117 S N 0.561 116.186 115.700 -0.125 0.000 2.655 117 S HA 0.676 5.145 4.470 -0.002 0.000 0.266 117 S C -1.341 173.237 174.600 -0.037 0.000 1.149 117 S CA -0.216 57.952 58.200 -0.052 0.000 0.818 117 S CB 0.904 64.101 63.200 -0.005 0.000 1.130 117 S HN 0.574 nan 8.310 nan 0.000 0.476 118 K N -0.213 120.178 120.400 -0.015 0.000 2.139 118 K HA 0.950 5.269 4.320 -0.002 0.000 0.243 118 K C 0.215 176.824 176.600 0.015 0.000 0.983 118 K CA -0.091 56.194 56.287 -0.003 0.000 0.890 118 K CB 0.042 32.540 32.500 -0.003 0.000 1.090 118 K HN 2.110 nan 8.250 nan 0.000 0.445 119 c N -2.752 115.862 118.600 0.024 0.000 2.959 119 c HA 0.762 5.331 4.570 -0.002 0.000 0.327 119 c C 0.032 174.154 174.090 0.052 0.000 1.315 119 c CA -0.921 55.431 56.329 0.037 0.000 1.216 119 c CB 0.589 43.127 42.510 0.047 0.000 1.343 119 c HN 1.764 nan 8.230 nan 0.000 0.454 120 A N 0.843 123.709 122.820 0.077 0.000 2.440 120 A HA 0.557 4.876 4.320 -0.002 0.000 0.251 120 A C 0.308 177.974 177.584 0.138 0.000 1.089 120 A CA 0.127 52.234 52.037 0.118 0.000 0.779 120 A CB 0.038 19.150 19.000 0.187 0.000 1.022 120 A HN 0.874 nan 8.150 nan 0.000 0.492 121 E N 0.858 121.109 120.200 0.085 0.000 2.435 121 E HA 0.027 4.376 4.350 -0.002 0.000 0.254 121 E C -0.253 176.354 176.600 0.012 0.000 1.289 121 E CA -0.346 56.081 56.400 0.044 0.000 0.983 121 E CB 0.294 29.994 29.700 0.000 0.000 1.010 121 E HN 0.694 nan 8.360 nan 0.000 0.509 122 N N 1.439 120.099 118.700 -0.066 0.000 2.529 122 N HA 0.195 4.934 4.740 -0.002 0.000 0.278 122 N C -2.497 172.812 175.510 -0.335 0.000 1.146 122 N CA -1.387 51.523 53.050 -0.234 0.000 0.980 122 N CB 0.530 38.948 38.487 -0.116 0.000 1.124 122 N HN 0.098 nan 8.380 nan 0.000 0.458 123 P HA 0.084 nan 4.420 nan 0.000 0.262 123 P C -0.738 176.440 177.300 -0.203 0.000 1.199 123 P CA 0.637 63.504 63.100 -0.388 0.000 0.763 123 P CB 0.444 31.876 31.700 -0.447 0.000 0.790 124 T N 4.538 119.012 114.554 -0.134 0.000 3.225 124 T HA 0.203 4.552 4.350 -0.002 0.000 0.356 124 T C -2.146 172.518 174.700 -0.061 0.000 1.460 124 T CA -0.842 61.208 62.100 -0.085 0.000 1.126 124 T CB 1.631 70.456 68.868 -0.072 0.000 1.321 124 T HN -0.005 nan 8.240 nan 0.000 0.478 125 P HA -0.153 nan 4.420 nan 0.000 0.217 125 P C 1.230 178.513 177.300 -0.029 0.000 1.151 125 P CA 1.403 64.484 63.100 -0.033 0.000 0.849 125 P CB 0.134 31.818 31.700 -0.026 0.000 0.787 126 A N -0.686 122.117 122.820 -0.029 0.000 2.016 126 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 126 A C 2.264 179.833 177.584 -0.026 0.000 1.162 126 A CA 1.715 53.738 52.037 -0.024 0.000 0.662 126 A CB -1.109 17.878 19.000 -0.021 0.000 0.812 126 A HN 0.342 nan 8.150 nan 0.000 0.450 127 S N -1.102 114.576 115.700 -0.036 0.000 2.470 127 S HA 0.038 4.507 4.470 -0.002 0.000 0.222 127 S C 0.920 175.496 174.600 -0.039 0.000 1.024 127 S CA 0.633 58.810 58.200 -0.038 0.000 0.931 127 S CB -0.770 62.398 63.200 -0.053 0.000 0.791 127 S HN 0.309 nan 8.310 nan 0.000 0.513 128 T N 3.221 117.749 114.554 -0.044 0.000 2.932 128 T HA 0.398 4.747 4.350 -0.002 0.000 0.312 128 T C 0.300 174.984 174.700 -0.027 0.000 1.071 128 T CA 0.251 62.328 62.100 -0.039 0.000 1.128 128 T CB 0.177 69.022 68.868 -0.037 0.000 0.984 128 T HN 0.794 nan 8.240 nan 0.000 0.549 129 c N 1.239 119.824 118.600 -0.024 0.000 2.888 129 c HA 0.738 5.307 4.570 -0.002 0.000 0.308 129 c C 1.552 175.628 174.090 -0.023 0.000 1.213 129 c CA -0.238 56.077 56.329 -0.024 0.000 1.461 129 c CB 0.974 43.463 42.510 -0.035 0.000 1.934 129 c HN 0.961 nan 8.230 nan 0.000 0.474 130 T N -0.523 114.021 114.554 -0.017 0.000 3.044 130 T HA 0.414 4.763 4.350 -0.002 0.000 0.255 130 T C 0.661 175.351 174.700 -0.017 0.000 1.073 130 T CA 1.026 63.120 62.100 -0.010 0.000 1.125 130 T CB -0.376 68.493 68.868 0.001 0.000 0.908 130 T HN 2.018 nan 8.240 nan 0.000 0.480 131 S N -0.522 115.160 115.700 -0.029 0.000 2.669 131 S HA 0.301 4.770 4.470 -0.002 0.000 0.266 131 S C -0.073 174.493 174.600 -0.057 0.000 1.149 131 S CA -0.629 57.546 58.200 -0.042 0.000 0.842 131 S CB 0.189 63.433 63.200 0.073 0.000 1.160 131 S HN 0.179 nan 8.310 nan 0.000 0.487 132 H N 0.476 119.550 119.070 0.007 0.000 2.492 132 H HA 0.056 4.611 4.556 -0.002 0.000 0.296 132 H C 2.529 177.860 175.328 0.004 0.000 1.095 132 H CA 2.235 58.286 56.048 0.006 0.000 1.281 132 H CB -0.504 29.261 29.762 0.005 0.000 1.374 132 H HN 0.725 nan 8.280 nan 0.000 0.545 133 R N 0.918 121.486 120.500 0.113 0.000 2.115 133 R HA -0.069 4.270 4.340 -0.002 0.000 0.226 133 R C 1.621 177.943 176.300 0.036 0.000 1.100 133 R CA 1.707 57.846 56.100 0.065 0.000 0.980 133 R CB -0.774 29.557 30.300 0.051 0.000 0.875 133 R HN 0.395 nan 8.270 nan 0.000 0.445 134 D N -0.432 119.981 120.400 0.021 0.000 2.183 134 D HA 0.028 4.667 4.640 -0.002 0.000 0.203 134 D C 0.366 176.668 176.300 0.004 0.000 0.969 134 D CA 0.641 54.645 54.000 0.007 0.000 0.842 134 D CB -0.434 40.363 40.800 -0.004 0.000 0.957 134 D HN 0.429 nan 8.370 nan 0.000 0.484 135 c N 3.355 121.957 118.600 0.004 0.000 2.540 135 c HA 0.202 4.771 4.570 -0.002 0.000 0.377 135 c C 0.519 174.618 174.090 0.015 0.000 1.274 135 c CA -0.997 55.334 56.329 0.004 0.000 1.718 135 c CB -1.183 41.324 42.510 -0.005 0.000 2.391 135 c HN 0.176 nan 8.230 nan 0.000 0.565 136 K N 3.524 123.930 120.400 0.010 0.000 2.213 136 K HA 0.427 4.746 4.320 -0.002 0.000 0.270 136 K C -0.234 176.371 176.600 0.008 0.000 1.002 136 K CA -0.604 55.690 56.287 0.010 0.000 0.868 136 K CB 1.512 34.016 32.500 0.007 0.000 1.093 136 K HN 0.602 nan 8.250 nan 0.000 0.454 137 R N 1.550 122.056 120.500 0.010 0.000 2.421 137 R HA 0.062 4.401 4.340 -0.002 0.000 0.305 137 R C 0.751 177.052 176.300 0.003 0.000 1.039 137 R CA 1.668 57.772 56.100 0.007 0.000 1.003 137 R CB -0.184 30.121 30.300 0.008 0.000 0.959 137 R HN 1.046 nan 8.270 nan 0.000 0.427 138 G N 1.898 110.699 108.800 0.001 0.000 2.579 138 G HA2 -0.444 3.515 3.960 -0.002 0.000 0.222 138 G HA3 -0.444 3.515 3.960 -0.002 0.000 0.222 138 G C 0.887 175.787 174.900 -0.001 0.000 1.201 138 G CA 0.539 45.638 45.100 -0.001 0.000 0.710 138 G HN 0.602 nan 8.290 nan 0.000 0.516 139 F N 1.074 121.024 119.950 0.000 0.000 2.118 139 F HA 0.352 4.878 4.527 -0.002 0.000 0.293 139 F C 2.782 178.582 175.800 -0.001 0.000 1.102 139 F CA 2.475 60.475 58.000 -0.000 0.000 1.247 139 F CB -1.449 37.551 39.000 0.000 0.000 1.017 139 F HN 1.056 nan 8.300 nan 0.000 0.475 140 N N 1.011 119.711 118.700 -0.001 0.000 2.609 140 N HA 0.092 4.831 4.740 -0.002 0.000 0.190 140 N C 1.422 176.931 175.510 -0.001 0.000 1.157 140 N CA 2.055 55.103 53.050 -0.002 0.000 0.918 140 N CB -1.923 36.562 38.487 -0.003 0.000 0.978 140 N HN 0.773 nan 8.380 nan 0.000 0.448 141 D N 0.036 120.436 120.400 0.000 0.000 2.075 141 D HA 0.219 4.859 4.640 -0.002 0.000 0.196 141 D C 2.507 178.809 176.300 0.004 0.000 0.985 141 D CA 2.239 56.240 54.000 0.002 0.000 0.834 141 D CB -1.071 39.730 40.800 0.000 0.000 0.987 141 D HN 0.753 nan 8.370 nan 0.000 0.452 142 A N 0.478 123.300 122.820 0.003 0.000 1.969 142 A HA -0.113 4.206 4.320 -0.002 0.000 0.223 142 A C 2.600 180.186 177.584 0.004 0.000 1.218 142 A CA 4.190 56.229 52.037 0.004 0.000 0.667 142 A CB -1.312 17.689 19.000 0.002 0.000 0.826 142 A HN 0.870 nan 8.150 nan 0.000 0.472 143 R N -1.154 119.347 120.500 0.001 0.000 2.064 143 R HA 0.084 4.423 4.340 -0.002 0.000 0.228 143 R C 2.362 178.662 176.300 -0.000 0.000 1.144 143 R CA 1.877 57.976 56.100 -0.002 0.000 0.932 143 R CB -2.000 28.296 30.300 -0.006 0.000 0.833 143 R HN 1.015 nan 8.270 nan 0.000 0.429 144 G N -0.389 108.411 108.800 0.001 0.000 3.424 144 G HA2 0.363 4.322 3.960 -0.002 0.000 0.263 144 G HA3 0.363 4.322 3.960 -0.002 0.000 0.263 144 G C 0.581 175.491 174.900 0.017 0.000 1.310 144 G CA 1.158 46.260 45.100 0.003 0.000 1.089 144 G HN 1.393 nan 8.290 nan 0.000 0.534 145 D N -1.768 118.645 120.400 0.022 0.000 2.705 145 D HA 0.361 5.000 4.640 -0.002 0.000 0.240 145 D C 0.851 177.182 176.300 0.052 0.000 1.137 145 D CA 1.065 55.088 54.000 0.039 0.000 0.677 145 D CB -1.405 39.420 40.800 0.042 0.000 1.049 145 D HN 1.734 nan 8.370 nan 0.000 0.427 146 G N -2.043 106.779 108.800 0.036 0.000 2.442 146 G HA2 0.637 4.596 3.960 -0.002 0.000 0.296 146 G HA3 0.637 4.596 3.960 -0.002 0.000 0.296 146 G C -0.797 174.110 174.900 0.013 0.000 1.564 146 G CA 0.221 45.339 45.100 0.029 0.000 0.828 146 G HN 1.104 nan 8.290 nan 0.000 0.571 147 V N 1.844 121.758 119.914 0.000 0.000 2.498 147 V HA 0.416 4.535 4.120 -0.002 0.000 0.279 147 V C 0.693 176.785 176.094 -0.003 0.000 1.048 147 V CA -0.526 61.771 62.300 -0.004 0.000 0.967 147 V CB 1.314 33.130 31.823 -0.012 0.000 0.988 147 V HN 0.632 nan 8.190 nan 0.000 0.473 148 R N 2.505 123.004 120.500 -0.001 0.000 2.267 148 R HA 0.282 4.621 4.340 -0.002 0.000 0.319 148 R C 0.201 176.502 176.300 0.002 0.000 1.067 148 R CA -0.144 55.957 56.100 0.001 0.000 0.936 148 R CB 1.188 31.489 30.300 0.002 0.000 1.006 148 R HN 0.778 nan 8.270 nan 0.000 0.452 149 T N 0.613 115.169 114.554 0.003 0.000 2.909 149 T HA 0.158 4.507 4.350 -0.002 0.000 0.289 149 T C 1.678 176.387 174.700 0.015 0.000 1.005 149 T CA -0.172 61.933 62.100 0.008 0.000 1.084 149 T CB 1.385 70.258 68.868 0.008 0.000 0.975 149 T HN 0.679 nan 8.240 nan 0.000 0.509 150 G N 2.452 111.266 108.800 0.023 0.000 2.485 150 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.221 150 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.221 150 G C 0.919 175.849 174.900 0.051 0.000 1.115 150 G CA 0.922 46.043 45.100 0.036 0.000 0.751 150 G HN 1.162 nan 8.290 nan 0.000 0.567 151 R N -0.747 119.785 120.500 0.054 0.000 2.640 151 R HA 0.349 4.688 4.340 -0.002 0.000 0.270 151 R C 0.222 176.500 176.300 -0.037 0.000 1.024 151 R CA 0.288 56.422 56.100 0.055 0.000 1.085 151 R CB -0.641 29.693 30.300 0.056 0.000 0.963 151 R HN 0.548 nan 8.270 nan 0.000 0.426 152 c N 3.627 122.121 118.600 -0.177 0.000 2.322 152 c HA 0.829 5.398 4.570 -0.002 0.000 0.324 152 c C 0.146 174.131 174.090 -0.176 0.000 1.284 152 c CA 0.258 56.468 56.329 -0.198 0.000 1.606 152 c CB -0.107 42.237 42.510 -0.277 0.000 2.251 152 c HN 1.109 nan 8.230 nan 0.000 0.502 153 V N 3.950 123.819 119.914 -0.076 0.000 3.126 153 V HA 0.830 4.949 4.120 -0.002 0.000 0.314 153 V C -0.053 176.040 176.094 -0.001 0.000 1.138 153 V CA -0.447 61.832 62.300 -0.037 0.000 1.034 153 V CB 1.571 33.390 31.823 -0.006 0.000 1.075 153 V HN 0.973 nan 8.190 nan 0.000 0.442 154 S N 0.540 116.247 115.700 0.011 0.000 2.499 154 S HA 0.324 4.793 4.470 -0.002 0.000 0.275 154 S C 0.267 174.909 174.600 0.070 0.000 1.257 154 S CA -0.141 58.082 58.200 0.038 0.000 1.050 154 S CB 0.406 63.616 63.200 0.016 0.000 0.937 154 S HN 1.108 nan 8.310 nan 0.000 0.490 155 Y N 3.666 123.959 120.300 -0.012 0.000 2.439 155 Y HA 0.101 4.650 4.550 -0.002 0.000 0.292 155 Y C 0.780 176.679 175.900 -0.002 0.000 1.130 155 Y CA 1.079 59.176 58.100 -0.005 0.000 1.254 155 Y CB 0.069 38.527 38.460 -0.005 0.000 1.000 155 Y HN 1.008 nan 8.280 nan 0.000 0.554 156 S N -2.227 113.461 115.700 -0.021 0.000 2.694 156 S HA 0.572 5.041 4.470 -0.002 0.000 0.273 156 S C 0.621 175.219 174.600 -0.005 0.000 1.180 156 S CA -0.565 57.586 58.200 -0.082 0.000 0.864 156 S CB 0.412 63.573 63.200 -0.065 0.000 1.198 156 S HN 0.191 nan 8.310 nan 0.000 0.499 157 A N 1.227 124.042 122.820 -0.009 0.000 1.898 157 A HA 0.117 4.436 4.320 -0.002 0.000 0.216 157 A C 2.117 179.713 177.584 0.020 0.000 1.181 157 A CA 2.171 54.211 52.037 0.004 0.000 0.620 157 A CB -1.430 17.570 19.000 -0.002 0.000 0.819 157 A HN 0.906 nan 8.150 nan 0.000 0.442 158 S N -1.509 114.210 115.700 0.032 0.000 2.436 158 S HA 0.177 4.646 4.470 -0.002 0.000 0.228 158 S C 0.730 175.358 174.600 0.046 0.000 1.014 158 S CA 0.802 59.024 58.200 0.036 0.000 0.950 158 S CB -0.321 62.902 63.200 0.038 0.000 0.784 158 S HN 0.767 nan 8.310 nan 0.000 0.504 159 V N -2.669 117.289 119.914 0.074 0.000 3.102 159 V HA 1.000 5.119 4.120 -0.002 0.000 0.312 159 V C -0.736 175.414 176.094 0.092 0.000 1.135 159 V CA -1.000 61.347 62.300 0.079 0.000 1.022 159 V CB 1.447 33.327 31.823 0.095 0.000 1.056 159 V HN 0.057 nan 8.190 nan 0.000 0.436 160 K N -0.193 120.243 120.400 0.059 0.000 2.498 160 K HA 0.899 5.218 4.320 -0.002 0.000 0.254 160 K C -0.614 176.000 176.600 0.024 0.000 0.933 160 K CA -0.102 56.214 56.287 0.048 0.000 0.806 160 K CB 1.742 34.248 32.500 0.010 0.000 1.301 160 K HN 1.491 nan 8.250 nan 0.000 0.432 161 T N -0.296 114.276 114.554 0.029 0.000 2.821 161 T HA 0.454 4.803 4.350 -0.002 0.000 0.306 161 T C -0.795 173.905 174.700 0.001 0.000 1.313 161 T CA -0.286 61.815 62.100 0.002 0.000 1.012 161 T CB 1.022 69.880 68.868 -0.017 0.000 1.298 161 T HN 0.881 nan 8.240 nan 0.000 0.502 162 c N 3.089 121.682 118.600 -0.012 0.000 2.596 162 c HA 0.225 4.794 4.570 -0.002 0.000 0.414 162 c C 0.949 175.042 174.090 0.004 0.000 1.396 162 c CA -0.107 56.215 56.329 -0.012 0.000 1.698 162 c CB -1.111 41.392 42.510 -0.011 0.000 2.572 162 c HN 0.855 nan 8.230 nan 0.000 0.604 163 E N 2.213 122.414 120.200 0.001 0.000 2.360 163 E HA 0.423 4.772 4.350 -0.002 0.000 0.269 163 E C -0.513 176.093 176.600 0.011 0.000 1.022 163 E CA -0.224 56.183 56.400 0.011 0.000 0.887 163 E CB 0.699 30.404 29.700 0.007 0.000 0.990 163 E HN 0.636 nan 8.360 nan 0.000 0.426 164 V N 2.300 122.223 119.914 0.016 0.000 2.760 164 V HA 0.501 4.620 4.120 -0.002 0.000 0.309 164 V C -0.621 175.476 176.094 0.005 0.000 1.077 164 V CA -1.209 61.097 62.300 0.010 0.000 0.910 164 V CB 1.123 32.956 31.823 0.016 0.000 1.008 164 V HN 0.610 nan 8.190 nan 0.000 0.424 165 L N 2.366 123.583 121.223 -0.011 0.000 2.375 165 L HA 1.009 5.348 4.340 -0.002 0.000 0.271 165 L C 0.337 177.182 176.870 -0.042 0.000 1.107 165 L CA 0.443 55.263 54.840 -0.032 0.000 0.806 165 L CB 0.952 42.981 42.059 -0.048 0.000 1.146 165 L HN 1.255 nan 8.230 nan 0.000 0.447 166 S N 0.493 116.150 115.700 -0.071 0.000 2.631 166 S HA 0.340 4.809 4.470 -0.002 0.000 0.267 166 S C -2.186 172.364 174.600 -0.084 0.000 1.096 166 S CA -0.892 57.274 58.200 -0.057 0.000 0.911 166 S CB -0.480 62.744 63.200 0.040 0.000 1.175 166 S HN 0.622 nan 8.310 nan 0.000 0.478 167 W N 1.534 122.854 121.300 0.033 0.000 2.388 167 W HA 0.556 5.215 4.660 -0.001 0.000 0.308 167 W C 0.014 176.552 176.519 0.032 0.000 1.263 167 W CA -0.326 57.041 57.345 0.037 0.000 1.286 167 W CB 0.743 30.226 29.460 0.039 0.000 1.294 167 W HN 0.587 nan 8.180 nan 0.000 0.493 168 c N 5.725 124.480 118.600 0.260 0.000 2.507 168 c HA 0.528 5.097 4.570 -0.002 0.000 0.319 168 c C -1.877 172.304 174.090 0.153 0.000 1.208 168 c CA -1.711 54.715 56.329 0.161 0.000 1.619 168 c CB 1.645 44.212 42.510 0.094 0.000 2.230 168 c HN 0.357 nan 8.230 nan 0.000 0.492 169 P HA 0.206 nan 4.420 nan 0.000 0.274 169 P C -0.298 177.064 177.300 0.103 0.000 1.237 169 P CA -0.431 62.724 63.100 0.092 0.000 0.793 169 P CB 0.373 32.112 31.700 0.066 0.000 0.977 170 L N 0.904 122.187 121.223 0.099 0.000 2.472 170 L HA 0.035 4.374 4.340 -0.002 0.000 0.273 170 L C 1.045 177.961 176.870 0.077 0.000 1.254 170 L CA 0.575 55.474 54.840 0.098 0.000 0.823 170 L CB -0.606 41.514 42.059 0.102 0.000 1.096 170 L HN 0.572 nan 8.230 nan 0.000 0.521 171 E N 1.239 121.475 120.200 0.061 0.000 2.223 171 E HA 0.236 4.585 4.350 -0.002 0.000 0.282 171 E C -0.082 176.547 176.600 0.049 0.000 1.046 171 E CA -0.489 55.934 56.400 0.039 0.000 0.857 171 E CB 0.701 30.410 29.700 0.014 0.000 1.055 171 E HN 0.554 nan 8.360 nan 0.000 0.409 172 K N 4.547 124.978 120.400 0.051 0.000 2.414 172 K HA 0.089 4.408 4.320 -0.002 0.000 0.272 172 K C 0.121 176.749 176.600 0.046 0.000 0.993 172 K CA 0.155 56.478 56.287 0.060 0.000 0.964 172 K CB 0.071 32.604 32.500 0.055 0.000 0.925 172 K HN 0.586 nan 8.250 nan 0.000 0.487 173 I N 2.912 123.510 120.570 0.047 0.000 2.294 173 I HA 0.297 4.466 4.170 -0.002 0.000 0.295 173 I C 0.095 176.228 176.117 0.027 0.000 1.098 173 I CA -0.440 60.878 61.300 0.030 0.000 1.277 173 I CB 0.317 38.326 38.000 0.015 0.000 1.434 173 I HN 0.572 nan 8.210 nan 0.000 0.498 174 V N 2.400 122.329 119.914 0.025 0.000 3.147 174 V HA 0.572 4.691 4.120 -0.002 0.000 0.306 174 V C -0.841 175.257 176.094 0.008 0.000 1.209 174 V CA -0.998 61.311 62.300 0.016 0.000 1.023 174 V CB 2.250 34.083 31.823 0.017 0.000 1.059 174 V HN 0.308 nan 8.190 nan 0.000 0.435 175 D N 2.322 122.713 120.400 -0.015 0.000 2.329 175 D HA 0.554 5.193 4.640 -0.002 0.000 0.246 175 D C -2.495 173.756 176.300 -0.081 0.000 1.111 175 D CA -0.983 52.989 54.000 -0.047 0.000 0.941 175 D CB 1.056 41.822 40.800 -0.056 0.000 1.169 175 D HN 0.622 nan 8.370 nan 0.000 0.441 176 P HA 0.261 nan 4.420 nan 0.000 0.274 176 P C -2.510 174.679 177.300 -0.184 0.000 1.231 176 P CA -1.079 61.867 63.100 -0.257 0.000 0.790 176 P CB -0.252 31.046 31.700 -0.671 0.000 0.951 177 P HA 0.128 nan 4.420 nan 0.000 0.268 177 P C -0.421 176.813 177.300 -0.110 0.000 1.208 177 P CA 0.385 63.427 63.100 -0.097 0.000 0.777 177 P CB 0.323 31.979 31.700 -0.074 0.000 0.875 178 N N 1.595 120.247 118.700 -0.080 0.000 2.478 178 N HA 0.347 5.086 4.740 -0.002 0.000 0.291 178 N C -2.645 172.835 175.510 -0.049 0.000 1.090 178 N CA -1.511 51.495 53.050 -0.072 0.000 0.911 178 N CB 0.587 39.029 38.487 -0.075 0.000 1.546 178 N HN 0.148 nan 8.380 nan 0.000 0.500 179 P HA 0.385 nan 4.420 nan 0.000 0.271 179 P C -2.602 174.662 177.300 -0.059 0.000 1.244 179 P CA -0.701 62.372 63.100 -0.045 0.000 0.793 179 P CB -0.263 31.418 31.700 -0.031 0.000 0.984 180 P HA 0.040 nan 4.420 nan 0.000 0.271 180 P C 0.444 177.697 177.300 -0.078 0.000 1.218 180 P CA -0.155 62.897 63.100 -0.079 0.000 0.780 180 P CB 0.351 32.015 31.700 -0.060 0.000 0.901 181 L N 2.290 123.446 121.223 -0.111 0.000 2.027 181 L HA -0.102 4.237 4.340 -0.002 0.000 0.206 181 L C 1.533 178.310 176.870 -0.156 0.000 1.074 181 L CA 1.824 56.587 54.840 -0.129 0.000 0.745 181 L CB -0.932 41.016 42.059 -0.185 0.000 0.898 181 L HN 0.387 nan 8.230 nan 0.000 0.433 182 L N 0.448 121.550 121.223 -0.203 0.000 2.955 182 L HA 0.174 4.513 4.340 -0.002 0.000 0.238 182 L C 1.772 178.610 176.870 -0.053 0.000 1.359 182 L CA 0.337 55.084 54.840 -0.154 0.000 1.214 182 L CB -1.538 40.415 42.059 -0.177 0.000 1.600 182 L HN 0.185 nan 8.230 nan 0.000 0.442 183 A N -0.550 122.237 122.820 -0.055 0.000 2.067 183 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 183 A C 1.663 179.175 177.584 -0.121 0.000 1.158 183 A CA 0.860 52.883 52.037 -0.025 0.000 0.661 183 A CB -0.129 18.855 19.000 -0.027 0.000 0.801 183 A HN 0.384 nan 8.150 nan 0.000 0.452 184 D N 0.285 120.575 120.400 -0.183 0.000 2.384 184 D HA 0.003 4.642 4.640 -0.002 0.000 0.222 184 D C 1.958 177.785 176.300 -0.790 0.000 0.976 184 D CA 0.955 54.752 54.000 -0.337 0.000 0.915 184 D CB -0.136 40.541 40.800 -0.206 0.000 0.896 184 D HN 0.479 nan 8.370 nan 0.000 0.523 185 A N 1.108 123.517 122.820 -0.685 0.000 2.019 185 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 185 A C 2.323 179.324 177.584 -0.972 0.000 1.164 185 A CA 2.173 53.674 52.037 -0.893 0.000 0.644 185 A CB -0.704 18.405 19.000 0.181 0.000 0.805 185 A HN 0.328 nan 8.150 nan 0.000 0.449 186 E N 0.440 119.971 120.200 -1.116 0.000 2.097 186 E HA -0.264 4.085 4.350 -0.002 0.000 0.196 186 E C 1.625 177.769 176.600 -0.760 0.000 1.000 186 E CA 1.690 57.214 56.400 -1.460 0.000 0.804 186 E CB -0.922 28.250 29.700 -0.880 0.000 0.740 186 E HN 0.642 nan 8.360 nan 0.000 0.454 187 N N -0.708 117.633 118.700 -0.599 0.000 2.461 187 N HA 0.161 4.900 4.740 -0.002 0.000 0.188 187 N C -0.266 175.121 175.510 -0.204 0.000 1.134 187 N CA -0.139 52.702 53.050 -0.349 0.000 0.878 187 N CB -0.248 38.075 38.487 -0.273 0.000 0.972 187 N HN 0.496 nan 8.380 nan 0.000 0.456 188 F N -0.178 119.686 119.950 -0.144 0.000 2.435 188 F HA 0.151 4.677 4.527 -0.002 0.000 0.316 188 F C 1.389 177.136 175.800 -0.089 0.000 1.220 188 F CA -0.222 57.727 58.000 -0.085 0.000 1.241 188 F CB 0.739 39.714 39.000 -0.042 0.000 1.234 188 F HN -0.229 nan 8.300 nan 0.000 0.569 189 T N 0.798 115.444 114.554 0.153 0.000 2.952 189 T HA 0.441 4.790 4.350 -0.002 0.000 0.305 189 T C -1.841 172.835 174.700 -0.039 0.000 1.064 189 T CA -0.628 61.490 62.100 0.030 0.000 1.008 189 T CB 1.446 70.305 68.868 -0.015 0.000 1.078 189 T HN 0.436 nan 8.240 nan 0.000 0.459 190 V N 6.738 126.622 119.914 -0.050 0.000 2.409 190 V HA 0.714 4.833 4.120 -0.002 0.000 0.291 190 V C -0.461 175.598 176.094 -0.057 0.000 1.020 190 V CA -0.923 61.289 62.300 -0.146 0.000 0.848 190 V CB 1.175 32.825 31.823 -0.288 0.000 0.990 190 V HN 0.929 nan 8.190 nan 0.000 0.430 191 L N 8.410 129.572 121.223 -0.101 0.000 2.319 191 L HA 0.551 4.890 4.340 -0.002 0.000 0.280 191 L C -0.445 176.410 176.870 -0.024 0.000 1.099 191 L CA 0.631 55.438 54.840 -0.054 0.000 0.828 191 L CB 0.641 42.657 42.059 -0.072 0.000 1.150 191 L HN 0.600 nan 8.230 nan 0.000 0.442 192 I N 6.064 126.680 120.570 0.077 0.000 2.420 192 I HA 0.318 4.487 4.170 -0.002 0.000 0.282 192 I C -0.324 175.878 176.117 0.142 0.000 1.019 192 I CA -0.667 60.704 61.300 0.119 0.000 1.130 192 I CB 0.856 38.988 38.000 0.219 0.000 1.262 192 I HN 0.573 nan 8.210 nan 0.000 0.454 193 K N 5.221 125.678 120.400 0.095 0.000 2.172 193 K HA 0.383 4.702 4.320 -0.002 0.000 0.276 193 K C -0.390 176.287 176.600 0.128 0.000 1.013 193 K CA -0.552 55.799 56.287 0.105 0.000 0.913 193 K CB 1.723 34.257 32.500 0.056 0.000 1.055 193 K HN 0.541 nan 8.250 nan 0.000 0.461 194 N N 2.598 121.398 118.700 0.167 0.000 2.581 194 N HA 0.048 4.787 4.740 -0.002 0.000 0.279 194 N C -1.593 173.969 175.510 0.087 0.000 1.124 194 N CA -0.443 52.706 53.050 0.164 0.000 0.833 194 N CB 0.791 39.458 38.487 0.300 0.000 1.338 194 N HN 0.477 nan 8.380 nan 0.000 0.533 195 N N 3.694 122.375 118.700 -0.031 0.000 2.434 195 N HA 0.369 5.108 4.740 -0.002 0.000 0.272 195 N C -0.892 174.440 175.510 -0.297 0.000 1.040 195 N CA -0.218 52.743 53.050 -0.149 0.000 0.956 195 N CB 0.662 39.083 38.487 -0.109 0.000 1.108 195 N HN 0.540 nan 8.380 nan 0.000 0.481 196 I N -1.515 118.738 120.570 -0.529 0.000 2.934 196 I HA 0.935 5.104 4.170 -0.002 0.000 0.306 196 I C -0.212 175.534 176.117 -0.618 0.000 1.110 196 I CA -1.004 59.892 61.300 -0.673 0.000 1.019 196 I CB 1.663 38.962 38.000 -1.169 0.000 1.227 196 I HN 0.516 nan 8.210 nan 0.000 0.434 197 R N 2.354 122.520 120.500 -0.557 0.000 2.626 197 R HA 0.709 5.048 4.340 -0.002 0.000 0.274 197 R C -2.186 173.860 176.300 -0.424 0.000 1.031 197 R CA -0.737 55.111 56.100 -0.421 0.000 0.898 197 R CB 0.847 30.996 30.300 -0.252 0.000 1.222 197 R HN 0.725 nan 8.270 nan 0.000 0.455 198 Y N 2.897 123.187 120.300 -0.016 0.000 2.434 198 Y HA 0.314 4.863 4.550 -0.002 0.000 0.341 198 Y C -1.543 174.352 175.900 -0.009 0.000 0.965 198 Y CA -2.205 55.922 58.100 0.045 0.000 1.205 198 Y CB 2.076 40.687 38.460 0.253 0.000 1.121 198 Y HN 0.586 nan 8.280 nan 0.000 0.507 199 P HA -0.262 nan 4.420 nan 0.000 0.214 199 P C 1.817 179.088 177.300 -0.048 0.000 1.163 199 P CA 2.629 65.719 63.100 -0.017 0.000 0.889 199 P CB 0.335 32.005 31.700 -0.049 0.000 0.790 200 K N -0.528 119.762 120.400 -0.184 0.000 2.044 200 K HA -0.169 4.150 4.320 -0.002 0.000 0.210 200 K C 1.624 178.085 176.600 -0.233 0.000 1.049 200 K CA 2.014 58.098 56.287 -0.338 0.000 0.927 200 K CB -2.150 29.941 32.500 -0.681 0.000 0.713 200 K HN 0.151 nan 8.250 nan 0.000 0.443 201 F N 0.835 120.851 119.950 0.109 0.000 2.693 201 F HA 0.245 4.771 4.527 -0.001 0.000 0.303 201 F C 0.887 176.785 175.800 0.163 0.000 1.143 201 F CA -1.017 57.045 58.000 0.104 0.000 1.389 201 F CB -1.124 37.913 39.000 0.062 0.000 1.060 201 F HN 0.333 nan 8.300 nan 0.000 0.535 202 N N 1.470 120.318 118.700 0.247 0.000 2.702 202 N HA -0.313 4.426 4.740 -0.002 0.000 0.261 202 N C -0.889 174.788 175.510 0.278 0.000 0.965 202 N CA 0.465 53.630 53.050 0.193 0.000 0.795 202 N CB -1.213 37.355 38.487 0.135 0.000 0.909 202 N HN 0.329 nan 8.380 nan 0.000 0.546 203 F N 0.975 121.030 119.950 0.175 0.000 2.556 203 F HA 0.575 5.101 4.527 -0.002 0.000 0.314 203 F C -0.844 175.044 175.800 0.147 0.000 1.106 203 F CA -0.986 57.118 58.000 0.173 0.000 0.911 203 F CB 1.244 40.382 39.000 0.230 0.000 1.190 203 F HN 0.246 nan 8.300 nan 0.000 0.448 204 N N 2.899 121.014 118.700 -0.975 0.000 2.331 204 N HA 0.765 5.504 4.740 -0.002 0.000 0.280 204 N C -1.930 173.043 175.510 -0.895 0.000 1.155 204 N CA -1.012 51.512 53.050 -0.876 0.000 0.822 204 N CB 2.210 40.449 38.487 -0.415 0.000 1.619 204 N HN 0.786 nan 8.380 nan 0.000 0.476 205 K N 1.038 121.040 120.400 -0.663 0.000 2.512 205 K HA 0.658 4.977 4.320 -0.002 0.000 0.263 205 K C -1.174 175.268 176.600 -0.263 0.000 0.966 205 K CA -0.851 55.237 56.287 -0.331 0.000 0.851 205 K CB 1.896 34.354 32.500 -0.070 0.000 1.395 205 K HN 0.721 nan 8.250 nan 0.000 0.440 206 R N 1.397 121.892 120.500 -0.010 0.000 2.740 206 R HA 0.339 4.678 4.340 -0.002 0.000 0.282 206 R C 0.494 176.997 176.300 0.338 0.000 0.969 206 R CA -0.759 55.396 56.100 0.092 0.000 0.918 206 R CB 1.600 31.928 30.300 0.048 0.000 1.175 206 R HN 0.922 nan 8.270 nan 0.000 0.464 207 N N 2.265 121.231 118.700 0.444 0.000 2.585 207 N HA -0.091 4.648 4.740 -0.002 0.000 0.188 207 N C 0.138 175.815 175.510 0.278 0.000 1.102 207 N CA 0.888 54.200 53.050 0.437 0.000 0.920 207 N CB 0.033 38.789 38.487 0.449 0.000 0.963 207 N HN 0.541 nan 8.380 nan 0.000 0.447 208 I N 1.739 122.435 120.570 0.210 0.000 2.282 208 I HA 0.143 4.312 4.170 -0.002 0.000 0.290 208 I C -0.233 175.967 176.117 0.138 0.000 1.090 208 I CA -0.951 60.441 61.300 0.154 0.000 1.231 208 I CB 0.481 38.549 38.000 0.112 0.000 1.434 208 I HN -0.178 nan 8.210 nan 0.000 0.487 209 L N 9.091 130.396 121.223 0.137 0.000 2.483 209 L HA 0.111 4.450 4.340 -0.002 0.000 0.276 209 L C -1.169 175.749 176.870 0.080 0.000 1.213 209 L CA -0.732 54.174 54.840 0.110 0.000 0.843 209 L CB -0.326 41.787 42.059 0.091 0.000 1.107 209 L HN 0.338 nan 8.230 nan 0.000 0.487 210 P HA -0.057 nan 4.420 nan 0.000 0.223 210 P C 0.509 177.827 177.300 0.030 0.000 1.151 210 P CA 1.223 64.351 63.100 0.048 0.000 0.787 210 P CB -0.054 31.674 31.700 0.046 0.000 0.788 211 N N 0.475 119.186 118.700 0.018 0.000 2.878 211 N HA 0.236 4.975 4.740 -0.002 0.000 0.282 211 N C 0.068 175.568 175.510 -0.018 0.000 1.284 211 N CA 0.123 53.168 53.050 -0.008 0.000 1.053 211 N CB -1.208 37.261 38.487 -0.029 0.000 1.382 211 N HN 0.125 nan 8.380 nan 0.000 0.529 212 I N 0.281 120.859 120.570 0.014 0.000 2.512 212 I HA 0.244 4.413 4.170 -0.002 0.000 0.287 212 I C -1.052 175.104 176.117 0.065 0.000 1.069 212 I CA -1.149 60.172 61.300 0.035 0.000 1.056 212 I CB 1.810 39.878 38.000 0.112 0.000 1.229 212 I HN 0.227 nan 8.210 nan 0.000 0.429 213 N N 3.744 122.482 118.700 0.064 0.000 2.441 213 N HA 0.054 4.793 4.740 -0.002 0.000 0.251 213 N C 0.758 176.349 175.510 0.134 0.000 1.242 213 N CA 0.029 53.132 53.050 0.089 0.000 0.898 213 N CB 0.947 39.487 38.487 0.088 0.000 1.100 213 N HN 0.527 nan 8.380 nan 0.000 0.443 214 S N 0.537 116.288 115.700 0.085 0.000 2.395 214 S HA -0.059 4.410 4.470 -0.002 0.000 0.225 214 S C 1.871 176.510 174.600 0.064 0.000 1.027 214 S CA 0.405 58.645 58.200 0.067 0.000 0.965 214 S CB -0.023 63.201 63.200 0.040 0.000 0.812 214 S HN 0.546 nan 8.310 nan 0.000 0.482 215 S N 0.595 116.338 115.700 0.072 0.000 2.419 215 S HA -0.075 4.394 4.470 -0.002 0.000 0.233 215 S C 1.445 176.108 174.600 0.105 0.000 1.016 215 S CA 0.776 59.017 58.200 0.068 0.000 0.974 215 S CB -0.359 62.876 63.200 0.059 0.000 0.786 215 S HN 0.672 nan 8.310 nan 0.000 0.492 216 Y N 1.994 122.299 120.300 0.008 0.000 2.145 216 Y HA -0.072 4.478 4.550 -0.000 0.000 0.286 216 Y C 1.642 177.545 175.900 0.005 0.000 1.145 216 Y CA 1.373 59.476 58.100 0.006 0.000 1.148 216 Y CB -0.163 38.295 38.460 -0.003 0.000 0.981 216 Y HN 0.142 nan 8.280 nan 0.000 0.507 217 L N -0.536 120.597 121.223 -0.150 0.000 2.551 217 L HA -0.121 4.218 4.340 -0.002 0.000 0.228 217 L C 2.263 179.042 176.870 -0.152 0.000 1.153 217 L CA 0.958 55.654 54.840 -0.241 0.000 0.851 217 L CB -0.698 41.305 42.059 -0.093 0.000 0.959 217 L HN 0.234 nan 8.230 nan 0.000 0.451 218 T N -1.511 113.000 114.554 -0.072 0.000 2.915 218 T HA -0.213 4.136 4.350 -0.002 0.000 0.269 218 T C 1.381 176.095 174.700 0.024 0.000 1.071 218 T CA 1.642 63.732 62.100 -0.016 0.000 1.132 218 T CB -0.043 68.837 68.868 0.020 0.000 0.878 218 T HN 0.521 nan 8.240 nan 0.000 0.479 219 H N -1.376 117.605 119.070 -0.148 0.000 3.770 219 H HA 0.284 4.839 4.556 -0.002 0.000 0.264 219 H C 0.637 175.854 175.328 -0.187 0.000 1.164 219 H CA -0.415 55.555 56.048 -0.130 0.000 1.158 219 H CB -0.339 29.378 29.762 -0.075 0.000 1.653 219 H HN 0.468 nan 8.280 nan 0.000 0.795 220 c N 0.618 119.006 118.600 -0.353 0.000 2.745 220 c HA 0.621 5.190 4.570 -0.002 0.000 0.387 220 c C 0.281 174.141 174.090 -0.383 0.000 1.312 220 c CA -0.345 55.703 56.329 -0.469 0.000 2.204 220 c CB 0.406 42.296 42.510 -1.032 0.000 2.686 220 c HN 0.198 nan 8.230 nan 0.000 0.705 221 V N 2.769 122.507 119.914 -0.293 0.000 2.752 221 V HA 0.302 4.421 4.120 -0.002 0.000 0.302 221 V C -0.257 175.738 176.094 -0.165 0.000 1.133 221 V CA -0.353 61.810 62.300 -0.227 0.000 0.919 221 V CB 1.291 32.996 31.823 -0.196 0.000 1.026 221 V HN 0.974 nan 8.190 nan 0.000 0.429 222 F N 4.523 124.259 119.950 -0.357 0.000 2.642 222 F HA 0.388 4.914 4.527 -0.001 0.000 0.371 222 F C 0.667 176.384 175.800 -0.138 0.000 1.120 222 F CA 1.425 59.226 58.000 -0.331 0.000 1.331 222 F CB 0.642 39.246 39.000 -0.660 0.000 1.044 222 F HN 0.683 nan 8.300 nan 0.000 0.594 223 S N 4.886 119.942 115.700 -1.075 0.000 2.570 223 S HA 0.308 4.777 4.470 -0.002 0.000 0.286 223 S C 0.150 174.227 174.600 -0.871 0.000 1.143 223 S CA -1.074 56.686 58.200 -0.733 0.000 0.921 223 S CB 1.633 64.648 63.200 -0.307 0.000 1.108 223 S HN 0.849 nan 8.310 nan 0.000 0.456 224 R N 2.063 122.227 120.500 -0.560 0.000 2.103 224 R HA -0.041 4.298 4.340 -0.002 0.000 0.242 224 R C 2.211 178.398 176.300 -0.188 0.000 1.142 224 R CA 2.792 58.729 56.100 -0.271 0.000 0.960 224 R CB -1.170 29.128 30.300 -0.003 0.000 0.858 224 R HN 0.872 nan 8.270 nan 0.000 0.439 225 K N -0.574 119.732 120.400 -0.156 0.000 1.975 225 K HA -0.079 4.240 4.320 -0.002 0.000 0.217 225 K C 2.248 178.782 176.600 -0.110 0.000 1.037 225 K CA 1.977 58.205 56.287 -0.099 0.000 0.971 225 K CB -1.941 30.515 32.500 -0.073 0.000 0.749 225 K HN 0.598 nan 8.250 nan 0.000 0.444 226 T N -0.462 114.023 114.554 -0.116 0.000 2.612 226 T HA -0.086 4.263 4.350 -0.002 0.000 0.259 226 T C 0.345 174.989 174.700 -0.092 0.000 1.065 226 T CA 1.275 63.322 62.100 -0.087 0.000 1.167 226 T CB -0.339 68.490 68.868 -0.066 0.000 0.863 226 T HN 0.473 nan 8.240 nan 0.000 0.407 227 D N 2.871 123.190 120.400 -0.135 0.000 2.493 227 D HA 0.310 4.949 4.640 -0.002 0.000 0.235 227 D C -2.201 173.966 176.300 -0.221 0.000 1.117 227 D CA -1.742 52.209 54.000 -0.081 0.000 0.930 227 D CB 1.616 42.423 40.800 0.011 0.000 1.010 227 D HN 0.315 nan 8.370 nan 0.000 0.514 228 P HA 0.052 nan 4.420 nan 0.000 0.235 228 P C 0.467 177.872 177.300 0.176 0.000 1.177 228 P CA 0.443 63.494 63.100 -0.081 0.000 0.785 228 P CB 0.679 32.383 31.700 0.007 0.000 0.885 229 D N -1.658 118.827 120.400 0.141 0.000 2.368 229 D HA 0.044 4.683 4.640 -0.002 0.000 0.218 229 D C -0.181 176.228 176.300 0.181 0.000 1.112 229 D CA 0.012 54.126 54.000 0.190 0.000 0.834 229 D CB -0.264 40.621 40.800 0.142 0.000 0.953 229 D HN 0.079 nan 8.370 nan 0.000 0.505 230 c N 2.899 121.567 118.600 0.112 0.000 2.322 230 c HA 0.278 4.847 4.570 -0.002 0.000 0.343 230 c C -1.449 172.451 174.090 -0.317 0.000 1.190 230 c CA -1.725 54.560 56.329 -0.074 0.000 1.704 230 c CB 0.204 42.614 42.510 -0.167 0.000 2.293 230 c HN 0.056 nan 8.230 nan 0.000 0.523 231 P HA 0.108 nan 4.420 nan 0.000 0.245 231 P C -0.082 176.928 177.300 -0.482 0.000 1.212 231 P CA 0.858 63.727 63.100 -0.385 0.000 0.774 231 P CB -0.256 31.419 31.700 -0.040 0.000 0.999 232 I N 0.313 120.597 120.570 -0.477 0.000 2.287 232 I HA 0.214 4.383 4.170 -0.002 0.000 0.290 232 I C -0.080 175.816 176.117 -0.368 0.000 1.069 232 I CA -0.687 60.430 61.300 -0.305 0.000 1.237 232 I CB -0.097 37.765 38.000 -0.229 0.000 1.418 232 I HN -0.234 nan 8.210 nan 0.000 0.481 233 F N 4.047 123.948 119.950 -0.080 0.000 2.404 233 F HA 0.607 5.133 4.527 -0.001 0.000 0.339 233 F C 1.091 176.863 175.800 -0.046 0.000 1.105 233 F CA -0.657 57.316 58.000 -0.044 0.000 1.087 233 F CB 0.652 39.605 39.000 -0.079 0.000 1.143 233 F HN 0.489 nan 8.300 nan 0.000 0.491 234 R N 2.954 123.533 120.500 0.131 0.000 2.539 234 R HA 0.351 4.690 4.340 -0.002 0.000 0.275 234 R C 0.724 177.063 176.300 0.064 0.000 1.077 234 R CA -0.290 55.839 56.100 0.049 0.000 1.097 234 R CB -0.374 29.921 30.300 -0.009 0.000 1.018 234 R HN 0.954 nan 8.270 nan 0.000 0.483 235 L N 2.050 123.291 121.223 0.030 0.000 1.994 235 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 235 L C 3.023 179.980 176.870 0.146 0.000 1.071 235 L CA 2.109 57.013 54.840 0.107 0.000 0.745 235 L CB -0.640 41.521 42.059 0.169 0.000 0.892 235 L HN 0.989 nan 8.230 nan 0.000 0.431 236 G N 0.151 108.889 108.800 -0.102 0.000 2.513 236 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.219 236 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.219 236 G C 1.041 175.962 174.900 0.035 0.000 1.160 236 G CA 1.337 46.401 45.100 -0.059 0.000 0.767 236 G HN 0.359 nan 8.290 nan 0.000 0.571 237 D N 0.422 120.819 120.400 -0.004 0.000 2.149 237 D HA -0.082 4.557 4.640 -0.002 0.000 0.198 237 D C 2.448 178.670 176.300 -0.130 0.000 0.990 237 D CA 0.430 54.414 54.000 -0.027 0.000 0.839 237 D CB -0.223 40.591 40.800 0.023 0.000 0.948 237 D HN 0.404 nan 8.370 nan 0.000 0.460 238 I N 0.228 120.741 120.570 -0.095 0.000 2.142 238 I HA -0.234 3.935 4.170 -0.002 0.000 0.240 238 I C 2.287 178.369 176.117 -0.058 0.000 1.078 238 I CA 0.768 61.923 61.300 -0.242 0.000 1.343 238 I CB -0.136 37.978 38.000 0.190 0.000 1.046 238 I HN -0.073 nan 8.210 nan 0.000 0.405 239 V N 0.913 120.921 119.914 0.157 0.000 2.358 239 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 239 V C 2.533 178.669 176.094 0.071 0.000 1.047 239 V CA 2.089 64.482 62.300 0.155 0.000 1.035 239 V CB -1.383 30.595 31.823 0.257 0.000 0.658 239 V HN 0.575 nan 8.190 nan 0.000 0.452 240 G N -0.207 108.623 108.800 0.049 0.000 2.587 240 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.217 240 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.217 240 G C 1.421 176.317 174.900 -0.007 0.000 1.240 240 G CA 1.142 46.254 45.100 0.020 0.000 0.794 240 G HN 0.525 nan 8.290 nan 0.000 0.580 241 E N 0.712 120.868 120.200 -0.074 0.000 2.208 241 E HA -0.146 4.203 4.350 -0.002 0.000 0.202 241 E C 2.309 178.926 176.600 0.029 0.000 1.014 241 E CA 1.486 57.845 56.400 -0.067 0.000 0.819 241 E CB -0.437 29.095 29.700 -0.281 0.000 0.735 241 E HN 0.381 nan 8.360 nan 0.000 0.469 242 A N 0.040 122.887 122.820 0.046 0.000 2.259 242 A HA 0.027 4.346 4.320 -0.002 0.000 0.208 242 A C -0.061 177.564 177.584 0.068 0.000 1.201 242 A CA 0.620 52.722 52.037 0.108 0.000 0.824 242 A CB -0.057 19.024 19.000 0.136 0.000 0.838 242 A HN 0.239 nan 8.150 nan 0.000 0.485 243 E N 0.020 120.249 120.200 0.049 0.000 2.358 243 E HA -0.129 4.220 4.350 -0.002 0.000 0.246 243 E C -0.438 176.179 176.600 0.029 0.000 1.127 243 E CA 1.059 57.481 56.400 0.038 0.000 0.726 243 E CB -1.608 28.116 29.700 0.040 0.000 1.272 243 E HN 0.796 nan 8.360 nan 0.000 0.390 244 E N -0.097 120.121 120.200 0.030 0.000 2.446 244 E HA 0.530 4.879 4.350 -0.002 0.000 0.269 244 E C -0.762 175.856 176.600 0.032 0.000 0.977 244 E CA -0.714 55.698 56.400 0.020 0.000 0.854 244 E CB 1.311 31.016 29.700 0.009 0.000 1.545 244 E HN 0.023 nan 8.360 nan 0.000 0.448 245 D N -0.056 120.358 120.400 0.023 0.000 2.620 245 D HA 0.199 4.838 4.640 -0.002 0.000 0.252 245 D C 0.007 176.347 176.300 0.067 0.000 1.207 245 D CA -0.505 53.525 54.000 0.050 0.000 0.884 245 D CB 0.514 41.332 40.800 0.030 0.000 1.262 245 D HN 0.314 nan 8.370 nan 0.000 0.552 246 F N 2.566 122.508 119.950 -0.013 0.000 2.154 246 F HA -0.222 4.304 4.527 -0.001 0.000 0.301 246 F C 1.910 177.693 175.800 -0.027 0.000 1.087 246 F CA 1.566 59.560 58.000 -0.011 0.000 1.274 246 F CB 0.419 39.418 39.000 -0.002 0.000 1.009 246 F HN 0.435 nan 8.300 nan 0.000 0.485 247 Q N 0.321 120.246 119.800 0.209 0.000 2.172 247 Q HA -0.101 4.238 4.340 -0.002 0.000 0.200 247 Q C 2.367 178.368 176.000 0.001 0.000 0.964 247 Q CA 1.768 57.640 55.803 0.114 0.000 0.855 247 Q CB -0.460 28.328 28.738 0.083 0.000 0.918 247 Q HN 0.722 nan 8.270 nan 0.000 0.444 248 I N -3.380 117.180 120.570 -0.018 0.000 2.406 248 I HA -0.102 4.067 4.170 -0.002 0.000 0.249 248 I C 2.464 178.529 176.117 -0.087 0.000 1.122 248 I CA 0.786 62.058 61.300 -0.047 0.000 1.431 248 I CB -0.362 37.619 38.000 -0.032 0.000 1.087 248 I HN -0.007 nan 8.210 nan 0.000 0.424 249 M N 1.963 121.489 119.600 -0.124 0.000 2.059 249 M HA -0.098 4.381 4.480 -0.002 0.000 0.259 249 M C 2.433 178.603 176.300 -0.216 0.000 1.072 249 M CA 2.205 57.398 55.300 -0.178 0.000 1.117 249 M CB -0.197 32.254 32.600 -0.247 0.000 1.320 249 M HN 0.409 nan 8.290 nan 0.000 0.408 250 A N -0.624 122.002 122.820 -0.324 0.000 2.285 250 A HA -0.114 4.205 4.320 -0.002 0.000 0.214 250 A C 1.987 179.476 177.584 -0.158 0.000 1.188 250 A CA 1.457 53.312 52.037 -0.303 0.000 0.707 250 A CB -1.092 17.706 19.000 -0.337 0.000 0.771 250 A HN 0.521 nan 8.150 nan 0.000 0.488 251 V N -1.047 118.778 119.914 -0.149 0.000 2.426 251 V HA 0.045 4.164 4.120 -0.002 0.000 0.242 251 V C 2.119 178.058 176.094 -0.258 0.000 1.036 251 V CA 2.131 64.326 62.300 -0.176 0.000 1.044 251 V CB -0.259 31.472 31.823 -0.153 0.000 0.688 251 V HN 0.613 nan 8.190 nan 0.000 0.462 252 R N -0.750 119.647 120.500 -0.173 0.000 2.404 252 R HA 0.413 4.752 4.340 -0.002 0.000 0.237 252 R C 0.637 177.009 176.300 0.120 0.000 0.907 252 R CA 0.787 56.812 56.100 -0.125 0.000 1.063 252 R CB 0.760 31.002 30.300 -0.096 0.000 1.134 252 R HN 0.689 nan 8.270 nan 0.000 0.529 253 G N -1.061 107.770 108.800 0.053 0.000 2.707 253 G HA2 0.190 4.149 3.960 -0.002 0.000 0.686 253 G HA3 0.190 4.149 3.960 -0.002 0.000 0.686 253 G C -0.291 174.638 174.900 0.049 0.000 1.315 253 G CA -0.735 44.425 45.100 0.100 0.000 0.832 253 G HN 0.574 nan 8.290 nan 0.000 0.573 254 G N -2.232 106.576 108.800 0.014 0.000 2.430 254 G HA2 0.901 4.860 3.960 -0.002 0.000 0.300 254 G HA3 0.901 4.860 3.960 -0.002 0.000 0.300 254 G C -0.734 174.032 174.900 -0.222 0.000 1.330 254 G CA 0.660 45.726 45.100 -0.057 0.000 0.813 254 G HN 2.360 nan 8.290 nan 0.000 0.487 255 V N -2.639 117.125 119.914 -0.250 0.000 2.525 255 V HA 0.826 4.945 4.120 -0.002 0.000 0.299 255 V C -0.396 175.506 176.094 -0.320 0.000 1.034 255 V CA -1.066 61.008 62.300 -0.376 0.000 0.863 255 V CB 1.647 33.273 31.823 -0.328 0.000 0.999 255 V HN 0.695 nan 8.190 nan 0.000 0.423 256 M N 4.211 123.534 119.600 -0.462 0.000 2.180 256 M HA 0.544 5.023 4.480 -0.002 0.000 0.350 256 M C 0.554 176.768 176.300 -0.144 0.000 1.125 256 M CA -0.149 54.974 55.300 -0.295 0.000 1.031 256 M CB 1.322 33.679 32.600 -0.406 0.000 1.623 256 M HN 1.019 nan 8.290 nan 0.000 0.451 257 G N 3.107 111.877 108.800 -0.050 0.000 2.350 257 G HA2 0.484 4.443 3.960 -0.002 0.000 0.306 257 G HA3 0.484 4.443 3.960 -0.002 0.000 0.306 257 G C -0.461 174.421 174.900 -0.029 0.000 1.094 257 G CA -0.383 44.701 45.100 -0.027 0.000 0.953 257 G HN 0.544 nan 8.290 nan 0.000 0.420 258 V N 4.083 123.968 119.914 -0.049 0.000 2.284 258 V HA 0.164 4.283 4.120 -0.002 0.000 0.260 258 V C 0.269 176.240 176.094 -0.204 0.000 1.084 258 V CA -0.375 61.782 62.300 -0.237 0.000 0.894 258 V CB 0.231 31.961 31.823 -0.154 0.000 1.119 258 V HN 0.745 nan 8.190 nan 0.000 0.484 259 Q N 4.484 124.145 119.800 -0.232 0.000 2.279 259 Q HA 0.555 4.894 4.340 -0.002 0.000 0.256 259 Q C -0.665 175.220 176.000 -0.191 0.000 0.937 259 Q CA -0.019 55.737 55.803 -0.079 0.000 0.933 259 Q CB 1.859 30.634 28.738 0.062 0.000 1.189 259 Q HN 0.644 nan 8.270 nan 0.000 0.417 260 I N 2.667 123.135 120.570 -0.169 0.000 2.339 260 I HA 0.360 4.529 4.170 -0.002 0.000 0.290 260 I C -0.109 175.710 176.117 -0.497 0.000 0.994 260 I CA -0.500 60.584 61.300 -0.360 0.000 1.191 260 I CB 1.270 39.145 38.000 -0.210 0.000 1.343 260 I HN 0.378 nan 8.210 nan 0.000 0.458 261 R N 5.879 125.972 120.500 -0.679 0.000 2.310 261 R HA 0.331 4.670 4.340 -0.002 0.000 0.324 261 R C -1.727 174.228 176.300 -0.575 0.000 0.955 261 R CA -0.618 55.024 56.100 -0.764 0.000 0.830 261 R CB 0.937 30.833 30.300 -0.673 0.000 1.154 261 R HN 0.507 nan 8.270 nan 0.000 0.458 262 W N 4.316 125.434 121.300 -0.303 0.000 2.289 262 W HA 0.257 4.916 4.660 -0.002 0.000 0.342 262 W C -0.646 175.894 176.519 0.035 0.000 0.958 262 W CA -0.570 56.731 57.345 -0.073 0.000 1.492 262 W CB 1.004 30.470 29.460 0.010 0.000 1.336 262 W HN 0.317 nan 8.180 nan 0.000 0.371 263 D N 2.612 123.093 120.400 0.134 0.000 2.473 263 D HA 0.282 4.921 4.640 -0.002 0.000 0.226 263 D C -0.562 175.801 176.300 0.105 0.000 1.089 263 D CA -0.095 53.972 54.000 0.111 0.000 0.883 263 D CB 0.560 41.375 40.800 0.025 0.000 1.029 263 D HN 0.072 nan 8.370 nan 0.000 0.517 264 c N 1.022 119.694 118.600 0.120 0.000 2.391 264 c HA 0.415 4.984 4.570 -0.002 0.000 0.339 264 c C 0.307 174.339 174.090 -0.097 0.000 1.205 264 c CA -0.787 55.574 56.329 0.054 0.000 1.937 264 c CB 1.718 44.307 42.510 0.131 0.000 2.341 264 c HN 0.454 nan 8.230 nan 0.000 0.516 265 D N 1.800 122.127 120.400 -0.121 0.000 2.412 265 D HA 0.225 4.865 4.640 -0.002 0.000 0.224 265 D C 0.847 176.980 176.300 -0.279 0.000 1.093 265 D CA -0.302 53.575 54.000 -0.205 0.000 0.850 265 D CB 0.684 41.377 40.800 -0.179 0.000 1.046 265 D HN 0.326 nan 8.370 nan 0.000 0.507 266 L N 2.970 123.945 121.223 -0.414 0.000 2.201 266 L HA -0.125 4.214 4.340 -0.002 0.000 0.212 266 L C 1.332 177.973 176.870 -0.382 0.000 1.105 266 L CA 1.353 55.875 54.840 -0.530 0.000 0.775 266 L CB -0.628 40.941 42.059 -0.818 0.000 0.913 266 L HN 0.505 nan 8.230 nan 0.000 0.440 267 D N -1.511 118.717 120.400 -0.287 0.000 2.224 267 D HA -0.139 4.500 4.640 -0.002 0.000 0.205 267 D C 1.230 177.431 176.300 -0.165 0.000 0.965 267 D CA 0.474 54.370 54.000 -0.173 0.000 0.852 267 D CB -0.099 40.662 40.800 -0.066 0.000 0.947 267 D HN 0.068 nan 8.370 nan 0.000 0.494 268 M N 0.649 120.125 119.600 -0.207 0.000 2.157 268 M HA 0.265 4.744 4.480 -0.002 0.000 0.304 268 M C -2.118 174.111 176.300 -0.120 0.000 1.171 268 M CA -1.984 53.168 55.300 -0.246 0.000 1.157 268 M CB -0.590 31.794 32.600 -0.360 0.000 1.403 268 M HN -0.210 nan 8.290 nan 0.000 0.473 269 P HA 0.137 nan 4.420 nan 0.000 0.268 269 P C 0.521 177.959 177.300 0.229 0.000 1.205 269 P CA 0.296 63.516 63.100 0.199 0.000 0.771 269 P CB 0.148 32.113 31.700 0.441 0.000 0.858 270 Q N 1.669 121.550 119.800 0.134 0.000 2.443 270 Q HA -0.178 4.161 4.340 -0.002 0.000 0.213 270 Q C 2.160 178.312 176.000 0.253 0.000 0.982 270 Q CA 2.154 58.053 55.803 0.160 0.000 0.894 270 Q CB -1.336 27.549 28.738 0.244 0.000 0.947 270 Q HN 0.458 nan 8.270 nan 0.000 0.480 271 S N -1.559 114.277 115.700 0.226 0.000 2.461 271 S HA -0.049 4.421 4.470 -0.002 0.000 0.228 271 S C 1.228 175.869 174.600 0.069 0.000 1.005 271 S CA 0.765 59.034 58.200 0.115 0.000 0.942 271 S CB -0.337 62.864 63.200 0.002 0.000 0.776 271 S HN 0.877 nan 8.310 nan 0.000 0.514 272 W N 0.954 122.288 121.300 0.057 0.000 3.047 272 W HA 0.350 5.009 4.660 -0.002 0.000 0.250 272 W C 1.036 177.596 176.519 0.069 0.000 1.314 272 W CA -0.796 56.574 57.345 0.043 0.000 1.540 272 W CB -0.827 28.638 29.460 0.009 0.000 1.127 272 W HN 0.190 nan 8.180 nan 0.000 0.679 273 c N 2.610 121.401 118.600 0.317 0.000 2.555 273 c HA 0.557 5.126 4.570 -0.002 0.000 0.385 273 c C 0.352 174.629 174.090 0.311 0.000 1.296 273 c CA -0.226 56.309 56.329 0.344 0.000 1.757 273 c CB -1.702 41.104 42.510 0.493 0.000 2.445 273 c HN -0.074 nan 8.230 nan 0.000 0.571 274 V N 7.974 127.989 119.914 0.169 0.000 3.012 274 V HA 0.481 4.600 4.120 -0.002 0.000 0.307 274 V C -2.373 173.456 176.094 -0.443 0.000 1.166 274 V CA -1.186 61.079 62.300 -0.058 0.000 0.974 274 V CB 2.332 34.143 31.823 -0.019 0.000 1.040 274 V HN 0.683 nan 8.190 nan 0.000 0.428 275 P HA 0.508 nan 4.420 nan 0.000 0.281 275 P C -0.520 176.260 177.300 -0.866 0.000 1.252 275 P CA -0.102 62.182 63.100 -1.360 0.000 0.778 275 P CB 0.464 31.243 31.700 -1.534 0.000 0.895 276 R N 3.012 123.062 120.500 -0.751 0.000 2.239 276 R HA 0.376 4.715 4.340 -0.002 0.000 0.332 276 R C -0.682 175.335 176.300 -0.472 0.000 0.988 276 R CA -0.574 55.262 56.100 -0.440 0.000 0.859 276 R CB -0.670 29.488 30.300 -0.237 0.000 1.148 276 R HN 0.503 nan 8.270 nan 0.000 0.482 277 Y N 1.174 121.396 120.300 -0.131 0.000 2.335 277 Y HA 0.454 5.003 4.550 -0.002 0.000 0.331 277 Y C 0.945 176.727 175.900 -0.196 0.000 1.094 277 Y CA 0.124 58.080 58.100 -0.241 0.000 1.253 277 Y CB 1.764 40.083 38.460 -0.234 0.000 1.203 277 Y HN 0.647 nan 8.280 nan 0.000 0.508 278 T N 2.895 117.284 114.554 -0.274 0.000 2.907 278 T HA 0.712 5.061 4.350 -0.002 0.000 0.290 278 T C -1.341 173.051 174.700 -0.513 0.000 1.066 278 T CA -0.970 61.046 62.100 -0.141 0.000 1.012 278 T CB 1.316 70.167 68.868 -0.029 0.000 1.184 278 T HN 0.249 nan 8.240 nan 0.000 0.522 279 F N 0.440 120.417 119.950 0.045 0.000 2.607 279 F HA 0.590 5.116 4.527 -0.002 0.000 0.322 279 F C 0.186 176.006 175.800 0.032 0.000 1.176 279 F CA -0.903 57.116 58.000 0.030 0.000 0.977 279 F CB 1.934 40.955 39.000 0.035 0.000 1.242 279 F HN 0.147 nan 8.300 nan 0.000 0.465 280 R N 1.138 121.729 120.500 0.152 0.000 2.744 280 R HA 0.609 4.948 4.340 -0.002 0.000 0.279 280 R C -0.849 175.480 176.300 0.049 0.000 0.977 280 R CA -1.418 54.735 56.100 0.087 0.000 0.906 280 R CB 2.832 33.158 30.300 0.043 0.000 1.197 280 R HN 0.598 nan 8.270 nan 0.000 0.463 281 R N 2.376 122.890 120.500 0.024 0.000 2.390 281 R HA 0.165 4.504 4.340 -0.002 0.000 0.291 281 R C 0.204 176.487 176.300 -0.028 0.000 1.070 281 R CA 0.209 56.295 56.100 -0.023 0.000 1.014 281 R CB 0.462 30.747 30.300 -0.024 0.000 1.007 281 R HN 0.675 nan 8.270 nan 0.000 0.466 282 L N 1.961 123.152 121.223 -0.053 0.000 2.316 282 L HA 0.163 4.502 4.340 -0.002 0.000 0.207 282 L C 0.458 177.311 176.870 -0.028 0.000 1.070 282 L CA 0.032 54.847 54.840 -0.041 0.000 0.820 282 L CB -0.332 41.694 42.059 -0.054 0.000 0.992 282 L HN 0.751 nan 8.230 nan 0.000 0.466 283 D N -0.190 120.191 120.400 -0.032 0.000 2.354 283 D HA -0.008 4.631 4.640 -0.002 0.000 0.247 283 D C -0.283 176.013 176.300 -0.006 0.000 1.138 283 D CA -0.417 53.579 54.000 -0.007 0.000 0.958 283 D CB 0.787 41.595 40.800 0.013 0.000 1.144 283 D HN -0.168 nan 8.370 nan 0.000 0.458 284 N N -0.830 117.872 118.700 0.003 0.000 2.444 284 N HA 0.215 4.954 4.740 -0.002 0.000 0.271 284 N C 0.666 176.176 175.510 -0.000 0.000 1.069 284 N CA -0.171 52.879 53.050 0.001 0.000 0.965 284 N CB 1.340 39.828 38.487 0.003 0.000 1.092 284 N HN 0.540 nan 8.380 nan 0.000 0.476 285 K N 2.047 122.444 120.400 -0.005 0.000 2.305 285 K HA -0.007 4.312 4.320 -0.002 0.000 0.199 285 K C 0.418 177.015 176.600 -0.006 0.000 1.047 285 K CA 0.806 57.088 56.287 -0.008 0.000 0.976 285 K CB -0.587 31.906 32.500 -0.013 0.000 0.765 285 K HN 0.780 nan 8.250 nan 0.000 0.474 286 D N 0.682 121.079 120.400 -0.004 0.000 2.389 286 D HA 0.076 4.715 4.640 -0.002 0.000 0.263 286 D C -1.749 174.549 176.300 -0.002 0.000 1.255 286 D CA -2.234 51.764 54.000 -0.003 0.000 0.914 286 D CB 1.512 42.311 40.800 -0.002 0.000 1.116 286 D HN 0.043 nan 8.370 nan 0.000 0.502 287 P HA -0.075 nan 4.420 nan 0.000 0.216 287 P C -0.183 177.116 177.300 -0.002 0.000 1.150 287 P CA 0.838 63.936 63.100 -0.003 0.000 0.837 287 P CB 0.201 31.898 31.700 -0.006 0.000 0.786 288 D N -1.078 119.320 120.400 -0.002 0.000 2.354 288 D HA 0.046 4.685 4.640 -0.002 0.000 0.247 288 D C 0.755 177.055 176.300 -0.001 0.000 1.138 288 D CA -0.029 53.970 54.000 -0.002 0.000 0.958 288 D CB -0.116 40.683 40.800 -0.002 0.000 1.144 288 D HN -0.090 nan 8.370 nan 0.000 0.458 289 N N 0.993 119.692 118.700 -0.001 0.000 2.776 289 N HA -0.219 4.520 4.740 -0.002 0.000 0.250 289 N C -1.139 174.371 175.510 0.000 0.000 1.112 289 N CA 1.144 54.194 53.050 -0.000 0.000 0.733 289 N CB -1.083 37.403 38.487 -0.000 0.000 1.097 289 N HN 0.709 nan 8.380 nan 0.000 0.558 290 N N -2.536 116.164 118.700 0.001 0.000 3.413 290 N HA 0.520 5.259 4.740 -0.002 0.000 0.273 290 N C -1.169 174.342 175.510 0.002 0.000 1.458 290 N CA 0.107 53.158 53.050 0.002 0.000 0.860 290 N CB 0.614 39.104 38.487 0.004 0.000 1.556 290 N HN 0.368 nan 8.380 nan 0.000 0.475 291 V N -5.002 114.914 119.914 0.003 0.000 3.181 291 V HA 0.940 5.059 4.120 -0.002 0.000 0.308 291 V C 0.573 176.669 176.094 0.003 0.000 1.214 291 V CA -0.630 61.671 62.300 0.001 0.000 1.053 291 V CB 0.646 32.467 31.823 -0.003 0.000 1.069 291 V HN 2.080 nan 8.190 nan 0.000 0.441 292 A N 0.007 122.828 122.820 0.000 0.000 2.519 292 A HA -0.065 4.254 4.320 -0.002 0.000 0.297 292 A C -1.632 175.962 177.584 0.017 0.000 1.472 292 A CA 0.549 52.585 52.037 -0.002 0.000 0.739 292 A CB -2.584 16.405 19.000 -0.019 0.000 1.096 292 A HN 0.933 nan 8.150 nan 0.000 0.414 293 P HA 0.447 nan 4.420 nan 0.000 0.269 293 P C 1.294 178.629 177.300 0.059 0.000 1.209 293 P CA 1.250 64.370 63.100 0.033 0.000 0.776 293 P CB 0.544 32.258 31.700 0.023 0.000 0.876 294 G N 1.103 109.942 108.800 0.065 0.000 2.547 294 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.271 294 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.271 294 G C -1.299 173.714 174.900 0.189 0.000 1.209 294 G CA 0.173 45.335 45.100 0.103 0.000 0.959 294 G HN 0.664 nan 8.290 nan 0.000 0.563 295 Y N 1.584 121.922 120.300 0.063 0.000 2.390 295 Y HA 0.518 5.067 4.550 -0.001 0.000 0.324 295 Y C -0.393 175.544 175.900 0.062 0.000 1.151 295 Y CA -0.066 58.071 58.100 0.061 0.000 1.053 295 Y CB 1.296 39.797 38.460 0.069 0.000 1.277 295 Y HN 1.432 nan 8.280 nan 0.000 0.432 296 N N 4.316 122.764 118.700 -0.421 0.000 3.127 296 N HA 0.702 5.441 4.740 -0.002 0.000 0.239 296 N C -2.004 173.212 175.510 -0.489 0.000 1.407 296 N CA -0.887 51.876 53.050 -0.480 0.000 0.891 296 N CB 2.106 40.186 38.487 -0.678 0.000 1.447 296 N HN 0.449 nan 8.380 nan 0.000 0.507 297 F N -2.576 117.122 119.950 -0.419 0.000 2.741 297 F HA 0.658 5.184 4.527 -0.002 0.000 0.313 297 F C -1.213 174.416 175.800 -0.284 0.000 1.153 297 F CA -1.345 56.453 58.000 -0.337 0.000 0.931 297 F CB 1.327 40.139 39.000 -0.313 0.000 1.335 297 F HN 0.331 nan 8.300 nan 0.000 0.460 298 R N 1.301 121.879 120.500 0.131 0.000 2.598 298 R HA 0.791 5.130 4.340 -0.002 0.000 0.279 298 R C -1.489 174.923 176.300 0.187 0.000 0.984 298 R CA -0.721 55.352 56.100 -0.046 0.000 0.999 298 R CB 1.910 32.153 30.300 -0.095 0.000 1.114 298 R HN 0.845 nan 8.270 nan 0.000 0.493 299 F N -1.724 118.289 119.950 0.104 0.000 2.779 299 F HA 0.851 5.377 4.527 -0.002 0.000 0.316 299 F C -1.653 174.108 175.800 -0.065 0.000 1.164 299 F CA -1.307 56.735 58.000 0.070 0.000 0.924 299 F CB 1.444 40.563 39.000 0.198 0.000 1.348 299 F HN 0.620 nan 8.300 nan 0.000 0.467 300 A N 1.100 124.060 122.820 0.232 0.000 2.566 300 A HA 0.847 5.166 4.320 -0.002 0.000 0.292 300 A C -1.769 175.603 177.584 -0.355 0.000 1.112 300 A CA -1.076 50.826 52.037 -0.225 0.000 0.707 300 A CB 2.072 20.651 19.000 -0.701 0.000 1.302 300 A HN 0.609 nan 8.150 nan 0.000 0.409 301 K N 1.161 121.204 120.400 -0.594 0.000 2.413 301 K HA 0.482 4.801 4.320 -0.002 0.000 0.257 301 K C -1.880 174.063 176.600 -1.095 0.000 0.946 301 K CA -0.051 55.869 56.287 -0.612 0.000 0.823 301 K CB 1.408 33.691 32.500 -0.361 0.000 1.109 301 K HN 0.621 nan 8.250 nan 0.000 0.427 302 Y N 1.471 121.420 120.300 -0.586 0.000 2.361 302 Y HA 0.392 4.941 4.550 -0.002 0.000 0.332 302 Y C -0.449 175.159 175.900 -0.487 0.000 1.101 302 Y CA -0.687 57.121 58.100 -0.486 0.000 1.137 302 Y CB 1.245 39.591 38.460 -0.190 0.000 1.207 302 Y HN 0.351 nan 8.280 nan 0.000 0.463 303 Y N 0.370 120.769 120.300 0.165 0.000 2.331 303 Y HA 0.471 5.019 4.550 -0.002 0.000 0.326 303 Y C 0.091 176.060 175.900 0.114 0.000 1.020 303 Y CA -2.031 56.133 58.100 0.107 0.000 1.136 303 Y CB 0.932 39.430 38.460 0.064 0.000 1.157 303 Y HN 0.547 nan 8.280 nan 0.000 0.444 304 K N 2.164 122.709 120.400 0.241 0.000 2.294 304 K HA 0.179 4.498 4.320 -0.002 0.000 0.288 304 K C 0.153 176.838 176.600 0.143 0.000 1.072 304 K CA -0.368 56.018 56.287 0.164 0.000 0.960 304 K CB -0.444 32.126 32.500 0.116 0.000 1.043 304 K HN 0.710 nan 8.250 nan 0.000 0.455 305 N N 1.383 120.168 118.700 0.142 0.000 2.329 305 N HA -0.057 4.682 4.740 -0.002 0.000 0.237 305 N C 1.013 176.566 175.510 0.072 0.000 1.258 305 N CA 0.729 53.841 53.050 0.103 0.000 0.866 305 N CB 0.710 39.259 38.487 0.105 0.000 1.102 305 N HN 0.409 nan 8.380 nan 0.000 0.440 306 S N 0.869 116.599 115.700 0.051 0.000 2.442 306 S HA -0.113 4.356 4.470 -0.002 0.000 0.236 306 S C 0.404 175.026 174.600 0.037 0.000 1.007 306 S CA 0.991 59.214 58.200 0.038 0.000 0.965 306 S CB -0.177 63.038 63.200 0.026 0.000 0.773 306 S HN 0.641 nan 8.310 nan 0.000 0.504 307 D N 0.362 120.787 120.400 0.042 0.000 2.363 307 D HA 0.212 4.851 4.640 -0.002 0.000 0.226 307 D C 1.607 177.931 176.300 0.040 0.000 1.020 307 D CA 0.778 54.801 54.000 0.038 0.000 0.892 307 D CB -0.391 40.433 40.800 0.039 0.000 0.900 307 D HN 0.437 nan 8.370 nan 0.000 0.531 308 G N 0.389 109.218 108.800 0.048 0.000 2.225 308 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.254 308 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.254 308 G C 0.725 175.661 174.900 0.060 0.000 0.988 308 G CA 0.667 45.797 45.100 0.049 0.000 0.625 308 G HN 0.513 nan 8.290 nan 0.000 0.527 309 T N -0.986 113.608 114.554 0.067 0.000 2.913 309 T HA 0.595 4.944 4.350 -0.002 0.000 0.297 309 T C 0.009 174.781 174.700 0.121 0.000 1.029 309 T CA -0.132 62.016 62.100 0.080 0.000 1.104 309 T CB 2.383 71.293 68.868 0.071 0.000 0.964 309 T HN 0.308 nan 8.240 nan 0.000 0.532 310 E N 1.171 121.460 120.200 0.149 0.000 2.301 310 E HA 0.422 4.771 4.350 -0.002 0.000 0.275 310 E C -0.096 176.687 176.600 0.305 0.000 1.030 310 E CA -0.493 56.045 56.400 0.230 0.000 0.852 310 E CB 1.098 30.961 29.700 0.271 0.000 1.060 310 E HN 0.895 nan 8.360 nan 0.000 0.401 311 T N 1.049 115.787 114.554 0.307 0.000 2.903 311 T HA 0.692 5.041 4.350 -0.002 0.000 0.299 311 T C -0.566 174.221 174.700 0.144 0.000 1.093 311 T CA -1.127 61.150 62.100 0.295 0.000 1.002 311 T CB 1.814 70.831 68.868 0.248 0.000 1.127 311 T HN 0.613 nan 8.240 nan 0.000 0.488 312 R N -0.017 120.455 120.500 -0.047 0.000 2.808 312 R HA 0.728 5.067 4.340 -0.002 0.000 0.272 312 R C -1.510 174.596 176.300 -0.323 0.000 0.995 312 R CA -0.839 55.004 56.100 -0.430 0.000 0.917 312 R CB 1.595 31.349 30.300 -0.909 0.000 1.217 312 R HN 0.538 nan 8.270 nan 0.000 0.471 313 T N 3.234 117.567 114.554 -0.369 0.000 2.770 313 T HA 0.262 4.611 4.350 -0.002 0.000 0.297 313 T C -0.834 173.726 174.700 -0.233 0.000 0.997 313 T CA -0.548 61.454 62.100 -0.163 0.000 0.949 313 T CB 0.688 69.572 68.868 0.026 0.000 0.941 313 T HN 0.386 nan 8.240 nan 0.000 0.457 314 L N 5.829 126.924 121.223 -0.215 0.000 2.305 314 L HA 0.589 4.928 4.340 -0.002 0.000 0.281 314 L C -0.820 175.924 176.870 -0.211 0.000 1.085 314 L CA -0.307 54.388 54.840 -0.241 0.000 0.813 314 L CB 0.189 42.117 42.059 -0.218 0.000 1.157 314 L HN 0.591 nan 8.230 nan 0.000 0.436 315 I N 5.412 125.768 120.570 -0.357 0.000 2.439 315 I HA 0.286 4.455 4.170 -0.002 0.000 0.285 315 I C -0.304 175.438 176.117 -0.625 0.000 1.021 315 I CA -0.717 60.297 61.300 -0.477 0.000 1.091 315 I CB 1.542 39.128 38.000 -0.690 0.000 1.242 315 I HN 0.574 nan 8.210 nan 0.000 0.439 316 K N 5.610 125.776 120.400 -0.391 0.000 2.206 316 K HA 0.385 4.704 4.320 -0.002 0.000 0.268 316 K C 0.195 176.504 176.600 -0.486 0.000 1.111 316 K CA -0.247 55.782 56.287 -0.429 0.000 0.955 316 K CB 0.658 32.984 32.500 -0.290 0.000 1.406 316 K HN 0.833 nan 8.250 nan 0.000 0.427 317 G N 3.300 111.742 108.800 -0.597 0.000 2.339 317 G HA2 0.200 4.159 3.960 -0.002 0.000 0.287 317 G HA3 0.200 4.159 3.960 -0.002 0.000 0.287 317 G C -1.076 173.573 174.900 -0.418 0.000 1.163 317 G CA -0.326 44.548 45.100 -0.376 0.000 0.872 317 G HN 0.464 nan 8.290 nan 0.000 0.464 318 Y N 0.903 121.154 120.300 -0.081 0.000 2.419 318 Y HA 0.702 5.251 4.550 -0.002 0.000 0.328 318 Y C 0.923 176.858 175.900 0.059 0.000 1.162 318 Y CA 0.185 58.284 58.100 -0.002 0.000 1.174 318 Y CB 2.456 40.887 38.460 -0.048 0.000 1.228 318 Y HN 0.848 nan 8.280 nan 0.000 0.473 319 G N 0.877 109.854 108.800 0.295 0.000 2.430 319 G HA2 0.497 4.456 3.960 -0.002 0.000 0.300 319 G HA3 0.497 4.456 3.960 -0.002 0.000 0.300 319 G C -2.038 172.876 174.900 0.024 0.000 1.330 319 G CA -1.050 44.046 45.100 -0.006 0.000 0.813 319 G HN 0.500 nan 8.290 nan 0.000 0.487 320 I N 0.950 121.386 120.570 -0.223 0.000 2.336 320 I HA 0.457 4.626 4.170 -0.002 0.000 0.292 320 I C 0.473 176.354 176.117 -0.393 0.000 0.991 320 I CA -0.762 60.329 61.300 -0.348 0.000 1.227 320 I CB 1.689 39.368 38.000 -0.534 0.000 1.366 320 I HN 0.215 nan 8.210 nan 0.000 0.466 321 R N 5.961 126.188 120.500 -0.455 0.000 2.254 321 R HA 0.412 4.751 4.340 -0.002 0.000 0.318 321 R C -1.537 174.380 176.300 -0.638 0.000 1.031 321 R CA -0.524 55.343 56.100 -0.387 0.000 0.905 321 R CB 0.768 30.712 30.300 -0.593 0.000 1.050 321 R HN 0.376 nan 8.270 nan 0.000 0.456 322 F N 2.934 122.518 119.950 -0.609 0.000 2.371 322 F HA 0.200 4.726 4.527 -0.001 0.000 0.363 322 F C 0.124 175.697 175.800 -0.379 0.000 1.122 322 F CA -0.563 57.072 58.000 -0.609 0.000 1.129 322 F CB 1.219 39.576 39.000 -1.072 0.000 1.173 322 F HN 0.316 nan 8.300 nan 0.000 0.489 323 D N 3.095 123.447 120.400 -0.081 0.000 2.396 323 D HA 0.235 4.874 4.640 -0.002 0.000 0.225 323 D C -0.442 175.885 176.300 0.046 0.000 1.121 323 D CA -0.072 53.920 54.000 -0.013 0.000 0.853 323 D CB 1.572 42.347 40.800 -0.042 0.000 1.043 323 D HN 0.110 nan 8.370 nan 0.000 0.500 324 V N 4.465 124.439 119.914 0.100 0.000 2.370 324 V HA 0.130 4.249 4.120 -0.002 0.000 0.257 324 V C 0.502 176.646 176.094 0.083 0.000 1.064 324 V CA -0.013 62.347 62.300 0.100 0.000 0.975 324 V CB -0.183 31.728 31.823 0.146 0.000 1.067 324 V HN 0.421 nan 8.190 nan 0.000 0.485 325 M N 5.778 125.421 119.600 0.072 0.000 2.055 325 M HA 0.434 4.913 4.480 -0.002 0.000 0.347 325 M C -0.811 175.597 176.300 0.180 0.000 1.123 325 M CA -0.289 55.078 55.300 0.112 0.000 1.035 325 M CB 1.505 34.163 32.600 0.097 0.000 1.484 325 M HN 0.313 nan 8.290 nan 0.000 0.428 326 V N 5.165 125.189 119.914 0.183 0.000 2.435 326 V HA 0.701 4.820 4.120 -0.002 0.000 0.290 326 V C -0.537 175.734 176.094 0.294 0.000 1.030 326 V CA -0.495 61.922 62.300 0.195 0.000 0.881 326 V CB 1.238 33.154 31.823 0.155 0.000 0.983 326 V HN 0.766 nan 8.190 nan 0.000 0.445 327 F N 1.747 121.764 119.950 0.110 0.000 2.741 327 F HA 1.016 5.542 4.527 -0.001 0.000 0.313 327 F C -0.159 175.739 175.800 0.163 0.000 1.153 327 F CA -0.326 57.731 58.000 0.095 0.000 0.931 327 F CB 1.601 40.633 39.000 0.054 0.000 1.335 327 F HN 0.914 nan 8.300 nan 0.000 0.460 328 G N -0.363 108.589 108.800 0.253 0.000 2.313 328 G HA2 0.728 4.687 3.960 -0.002 0.000 0.296 328 G HA3 0.728 4.687 3.960 -0.002 0.000 0.296 328 G C -2.369 172.723 174.900 0.320 0.000 1.356 328 G CA 0.139 45.362 45.100 0.206 0.000 0.833 328 G HN 1.674 nan 8.290 nan 0.000 0.552 329 Q N -1.868 118.122 119.800 0.316 0.000 2.482 329 Q HA 1.076 5.415 4.340 -0.002 0.000 0.286 329 Q C -0.542 175.554 176.000 0.161 0.000 1.007 329 Q CA 0.169 56.136 55.803 0.273 0.000 0.801 329 Q CB 1.584 30.420 28.738 0.165 0.000 1.455 329 Q HN 2.731 nan 8.270 nan 0.000 0.398 330 A N -0.868 121.965 122.820 0.021 0.000 2.599 330 A HA 1.072 5.391 4.320 -0.002 0.000 0.290 330 A C -0.156 177.401 177.584 -0.044 0.000 1.101 330 A CA -0.300 51.639 52.037 -0.164 0.000 0.674 330 A CB 1.525 20.158 19.000 -0.611 0.000 1.277 330 A HN 2.327 nan 8.150 nan 0.000 0.419 331 G N -0.807 107.854 108.800 -0.233 0.000 2.657 331 G HA2 0.736 4.695 3.960 -0.002 0.000 0.303 331 G HA3 0.736 4.695 3.960 -0.002 0.000 0.303 331 G C -0.700 173.913 174.900 -0.478 0.000 1.457 331 G CA 0.539 45.465 45.100 -0.290 0.000 0.982 331 G HN 1.321 nan 8.290 nan 0.000 0.583 332 K N 1.049 121.066 120.400 -0.639 0.000 2.399 332 K HA 0.875 5.194 4.320 -0.002 0.000 0.247 332 K C 0.083 176.589 176.600 -0.156 0.000 1.036 332 K CA -0.593 55.461 56.287 -0.389 0.000 0.977 332 K CB 0.581 32.817 32.500 -0.440 0.000 1.272 332 K HN 1.297 nan 8.250 nan 0.000 0.501 333 F N 1.234 121.133 119.950 -0.086 0.000 2.496 333 F HA 0.422 4.948 4.527 -0.001 0.000 0.344 333 F C 0.239 176.062 175.800 0.039 0.000 1.155 333 F CA 0.220 58.273 58.000 0.088 0.000 1.302 333 F CB 0.753 39.847 39.000 0.156 0.000 1.159 333 F HN 0.632 nan 8.300 nan 0.000 0.595 334 N N 3.296 121.238 118.700 -1.263 0.000 2.431 334 N HA 0.316 5.055 4.740 -0.002 0.000 0.275 334 N C 0.273 175.153 175.510 -1.050 0.000 1.091 334 N CA 0.130 52.610 53.050 -0.950 0.000 0.922 334 N CB 1.366 39.640 38.487 -0.355 0.000 1.666 334 N HN 0.656 nan 8.380 nan 0.000 0.484 335 I N 1.891 122.087 120.570 -0.622 0.000 2.439 335 I HA 0.037 4.206 4.170 -0.002 0.000 0.251 335 I C 2.746 178.783 176.117 -0.133 0.000 1.139 335 I CA 2.192 63.348 61.300 -0.240 0.000 1.438 335 I CB -1.891 36.104 38.000 -0.009 0.000 1.085 335 I HN 0.657 nan 8.210 nan 0.000 0.427 336 I N 1.299 121.792 120.570 -0.130 0.000 2.127 336 I HA -0.159 4.010 4.170 -0.002 0.000 0.241 336 I C 1.132 177.216 176.117 -0.055 0.000 1.075 336 I CA 2.538 63.798 61.300 -0.067 0.000 1.334 336 I CB -2.566 35.400 38.000 -0.055 0.000 1.040 336 I HN 0.517 nan 8.210 nan 0.000 0.405 337 P HA -0.096 nan 4.420 nan 0.000 0.220 337 P C 1.777 179.074 177.300 -0.006 0.000 1.152 337 P CA 2.012 65.087 63.100 -0.042 0.000 0.812 337 P CB -0.331 31.330 31.700 -0.065 0.000 0.792 338 T N 1.383 115.926 114.554 -0.017 0.000 2.701 338 T HA -0.058 4.291 4.350 -0.002 0.000 0.263 338 T C 2.033 176.772 174.700 0.065 0.000 1.040 338 T CA 1.122 63.261 62.100 0.066 0.000 1.147 338 T CB -0.878 68.066 68.868 0.127 0.000 0.865 338 T HN 0.040 nan 8.240 nan 0.000 0.426 339 L N 0.825 122.074 121.223 0.043 0.000 2.083 339 L HA -0.051 4.288 4.340 -0.002 0.000 0.209 339 L C 2.621 179.515 176.870 0.040 0.000 1.083 339 L CA 0.706 55.573 54.840 0.045 0.000 0.752 339 L CB -0.700 41.380 42.059 0.034 0.000 0.899 339 L HN 0.240 nan 8.230 nan 0.000 0.433 340 L N 0.627 121.868 121.223 0.030 0.000 1.989 340 L HA -0.256 4.083 4.340 -0.002 0.000 0.211 340 L C 2.324 179.222 176.870 0.046 0.000 1.071 340 L CA 2.105 56.963 54.840 0.030 0.000 0.749 340 L CB -1.062 41.009 42.059 0.020 0.000 0.890 340 L HN 0.380 nan 8.230 nan 0.000 0.431 341 N N 0.359 119.093 118.700 0.058 0.000 2.188 341 N HA -0.157 4.582 4.740 -0.002 0.000 0.184 341 N C 1.882 177.447 175.510 0.091 0.000 1.018 341 N CA 1.409 54.507 53.050 0.080 0.000 0.858 341 N CB -0.216 38.327 38.487 0.092 0.000 0.989 341 N HN 0.438 nan 8.380 nan 0.000 0.426 342 I N -0.157 120.462 120.570 0.082 0.000 2.286 342 I HA -0.152 4.017 4.170 -0.002 0.000 0.248 342 I C 2.306 178.461 176.117 0.064 0.000 1.115 342 I CA 1.127 62.475 61.300 0.079 0.000 1.392 342 I CB -0.702 37.340 38.000 0.070 0.000 1.065 342 I HN 0.190 nan 8.210 nan 0.000 0.418 343 G N 0.740 109.571 108.800 0.053 0.000 2.446 343 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 343 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 343 G C 1.831 176.756 174.900 0.040 0.000 1.168 343 G CA 0.856 45.981 45.100 0.041 0.000 0.771 343 G HN 0.498 nan 8.290 nan 0.000 0.551 344 A N 0.620 123.470 122.820 0.049 0.000 2.014 344 A HA 0.254 4.573 4.320 -0.002 0.000 0.218 344 A C 2.618 180.231 177.584 0.049 0.000 1.163 344 A CA 1.774 53.839 52.037 0.047 0.000 0.652 344 A CB -0.712 18.322 19.000 0.057 0.000 0.808 344 A HN 0.501 nan 8.150 nan 0.000 0.449 345 G N -0.380 108.461 108.800 0.069 0.000 2.422 345 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.218 345 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.218 345 G C 1.318 176.237 174.900 0.032 0.000 1.140 345 G CA 1.022 46.164 45.100 0.070 0.000 0.775 345 G HN 0.358 nan 8.290 nan 0.000 0.545 346 L N 1.203 122.445 121.223 0.031 0.000 2.044 346 L HA 0.201 4.540 4.340 -0.002 0.000 0.205 346 L C 3.224 180.097 176.870 0.006 0.000 1.075 346 L CA 1.666 56.516 54.840 0.017 0.000 0.747 346 L CB -0.927 41.144 42.059 0.020 0.000 0.903 346 L HN 0.243 nan 8.230 nan 0.000 0.435 347 A N -0.655 122.170 122.820 0.009 0.000 1.972 347 A HA -0.112 4.207 4.320 -0.002 0.000 0.219 347 A C 2.464 180.043 177.584 -0.010 0.000 1.169 347 A CA 2.091 54.129 52.037 0.002 0.000 0.635 347 A CB -1.258 17.747 19.000 0.007 0.000 0.810 347 A HN 0.331 nan 8.150 nan 0.000 0.446 348 L N -0.528 120.686 121.223 -0.014 0.000 2.201 348 L HA 0.122 4.461 4.340 -0.002 0.000 0.212 348 L C 2.426 179.261 176.870 -0.059 0.000 1.105 348 L CA 2.094 56.909 54.840 -0.042 0.000 0.775 348 L CB -1.813 40.210 42.059 -0.059 0.000 0.913 348 L HN 0.740 nan 8.230 nan 0.000 0.440 349 L N -0.786 120.411 121.223 -0.044 0.000 2.395 349 L HA 0.326 4.665 4.340 -0.002 0.000 0.218 349 L C 2.211 179.062 176.870 -0.032 0.000 1.130 349 L CA 1.401 56.215 54.840 -0.044 0.000 0.826 349 L CB -1.808 40.233 42.059 -0.029 0.000 0.941 349 L HN 0.118 nan 8.230 nan 0.000 0.451 350 G N 0.451 109.236 108.800 -0.024 0.000 2.394 350 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.215 350 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.215 350 G C 1.611 176.498 174.900 -0.022 0.000 1.165 350 G CA 1.677 46.766 45.100 -0.018 0.000 0.784 350 G HN 0.538 nan 8.290 nan 0.000 0.535 351 L N 0.471 121.678 121.223 -0.027 0.000 2.217 351 L HA 0.560 4.899 4.340 -0.002 0.000 0.211 351 L C 3.227 180.075 176.870 -0.037 0.000 1.107 351 L CA 2.088 56.911 54.840 -0.029 0.000 0.783 351 L CB -1.497 40.545 42.059 -0.029 0.000 0.919 351 L HN 0.401 nan 8.230 nan 0.000 0.442 352 V N 0.034 119.919 119.914 -0.049 0.000 2.358 352 V HA -0.174 3.945 4.120 -0.002 0.000 0.246 352 V C 2.386 178.455 176.094 -0.043 0.000 1.047 352 V CA 3.176 65.441 62.300 -0.057 0.000 1.035 352 V CB -1.553 30.222 31.823 -0.080 0.000 0.658 352 V HN 0.750 nan 8.190 nan 0.000 0.452 353 N N -0.436 118.243 118.700 -0.035 0.000 2.395 353 N HA 0.270 5.009 4.740 -0.002 0.000 0.175 353 N C 1.920 177.417 175.510 -0.021 0.000 1.029 353 N CA 1.925 54.959 53.050 -0.026 0.000 0.897 353 N CB -0.049 38.425 38.487 -0.022 0.000 0.991 353 N HN 0.980 nan 8.380 nan 0.000 0.441 354 V N -0.039 119.862 119.914 -0.021 0.000 2.725 354 V HA 0.347 4.466 4.120 -0.002 0.000 0.247 354 V C 2.750 178.834 176.094 -0.017 0.000 1.058 354 V CA 1.919 64.209 62.300 -0.017 0.000 1.080 354 V CB -0.761 31.053 31.823 -0.014 0.000 0.713 354 V HN 0.634 nan 8.190 nan 0.000 0.465 355 I N -0.142 120.416 120.570 -0.021 0.000 2.584 355 I HA -0.136 4.033 4.170 -0.002 0.000 0.255 355 I C 2.763 178.868 176.117 -0.021 0.000 1.145 355 I CA 1.923 63.211 61.300 -0.020 0.000 1.462 355 I CB -1.351 36.635 38.000 -0.023 0.000 1.102 355 I HN 0.775 nan 8.210 nan 0.000 0.433 356 C N 0.439 119.725 119.300 -0.024 0.000 2.468 356 C HA 0.163 4.622 4.460 -0.002 0.000 0.277 356 C C 2.609 177.588 174.990 -0.018 0.000 1.400 356 C CA 1.031 60.035 59.018 -0.023 0.000 1.770 356 C CB -1.785 25.939 27.740 -0.028 0.000 1.905 356 C HN 0.690 nan 8.230 nan 0.000 0.519 357 D N -0.617 119.773 120.400 -0.017 0.000 2.183 357 D HA 0.062 4.701 4.640 -0.002 0.000 0.203 357 D C 2.186 178.479 176.300 -0.012 0.000 0.969 357 D CA 1.729 55.721 54.000 -0.013 0.000 0.842 357 D CB -1.048 39.744 40.800 -0.013 0.000 0.957 357 D HN 0.930 nan 8.370 nan 0.000 0.484 358 W N 0.498 121.791 121.300 -0.012 0.000 2.584 358 W HA 0.480 5.139 4.660 -0.002 0.000 0.264 358 W C 1.846 178.359 176.519 -0.010 0.000 1.264 358 W CA 1.044 58.382 57.345 -0.011 0.000 1.306 358 W CB -0.972 28.482 29.460 -0.011 0.000 1.110 358 W HN 0.599 nan 8.180 nan 0.000 0.606 359 I N 0.000 120.563 120.570 -0.012 0.000 2.984 359 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 359 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 359 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 359 I HN 0.000 nan 8.210 nan 0.000 0.494