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 2a6h_1_P DATA FIRST_RESID 74 DATA SEQUENCE KISTSDPVRQ YLHEIGQVPL LTLEEEVELA RKVEEGMEAI KKLSEITGLD DATA SEQUENCE PDLIREVVRA KILGSARVRH IPGLKETLDP KTVEEIDQKL KSLPKEHKRY DATA SEQUENCE LHIAREGEAA RQHLIEANLR LVVSIAKKYT GRGLSFLDLI QEGNQGLIRA DATA SEQUENCE VEKFEYKRRF KFSTYATWWI RQAINRAIAD QARTIRIPVH MVETINKLSR DATA SEQUENCE TARQLQQELG REPTYEEIAE AMGPGWDAKR VEETLKIAQE PVSLETPIGD DATA SEQUENCE EKDSFYGDFI PDEHLPSPVD AATQSLLSEE LEKALSKLSE REAMVLKLRK DATA SEQUENCE GLIDGXXXXX EEVGAFFGVT RERIRQIENK ALRKLKYHES RTRKLRDFLD 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 74 K HA 0.000 nan 4.320 nan 0.000 0.191 74 K C 0.000 176.602 176.600 0.003 0.000 0.988 74 K CA 0.000 56.288 56.287 0.001 0.000 0.838 74 K CB 0.000 32.502 32.500 0.003 0.000 1.064 75 I N 1.796 122.370 120.570 0.006 0.000 2.336 75 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 75 I C 1.506 177.627 176.117 0.007 0.000 0.991 75 I CA -0.042 61.264 61.300 0.011 0.000 1.227 75 I CB 1.896 39.907 38.000 0.019 0.000 1.366 75 I HN 0.451 nan 8.210 nan 0.000 0.466 76 S N 3.078 118.781 115.700 0.005 0.000 2.383 76 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 76 S C 1.804 176.395 174.600 -0.013 0.000 1.026 76 S CA 2.241 60.436 58.200 -0.008 0.000 0.981 76 S CB -0.076 63.120 63.200 -0.006 0.000 0.818 76 S HN 0.836 nan 8.310 nan 0.000 0.472 77 T N 1.865 116.427 114.554 0.013 0.000 2.643 77 T HA -0.133 4.217 4.350 -0.000 0.000 0.264 77 T C 2.273 176.975 174.700 0.003 0.000 1.045 77 T CA 1.810 63.917 62.100 0.013 0.000 1.155 77 T CB -1.058 67.868 68.868 0.096 0.000 0.863 77 T HN 0.699 nan 8.240 nan 0.000 0.420 78 S N 2.045 117.757 115.700 0.021 0.000 2.380 78 S HA -0.277 4.193 4.470 -0.000 0.000 0.229 78 S C 1.907 176.499 174.600 -0.013 0.000 1.043 78 S CA 1.636 59.844 58.200 0.014 0.000 1.038 78 S CB -0.845 62.366 63.200 0.019 0.000 0.872 78 S HN 0.407 nan 8.310 nan 0.000 0.456 79 D N 2.511 122.894 120.400 -0.029 0.000 2.087 79 D HA -0.017 4.623 4.640 -0.000 0.000 0.192 79 D C -0.600 175.629 176.300 -0.119 0.000 0.993 79 D CA 1.476 55.446 54.000 -0.051 0.000 0.828 79 D CB -1.142 39.627 40.800 -0.050 0.000 0.968 79 D HN 0.314 nan 8.370 nan 0.000 0.448 80 P HA -0.085 nan 4.420 nan 0.000 0.215 80 P C 2.030 179.100 177.300 -0.384 0.000 1.157 80 P CA 0.726 63.574 63.100 -0.419 0.000 0.863 80 P CB -0.013 31.467 31.700 -0.365 0.000 0.787 81 V N 0.695 120.585 119.914 -0.041 0.000 2.250 81 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 81 V C 2.790 178.915 176.094 0.052 0.000 1.060 81 V CA 2.152 64.531 62.300 0.130 0.000 1.030 81 V CB -1.135 30.737 31.823 0.082 0.000 0.643 81 V HN 0.064 nan 8.190 nan 0.000 0.445 82 R N -0.880 119.600 120.500 -0.035 0.000 2.091 82 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 82 R C 2.555 178.864 176.300 0.014 0.000 1.136 82 R CA 1.689 57.738 56.100 -0.086 0.000 0.959 82 R CB -0.330 29.969 30.300 -0.000 0.000 0.856 82 R HN 0.507 nan 8.270 nan 0.000 0.437 83 Q N -0.111 119.657 119.800 -0.053 0.000 1.998 83 Q HA -0.225 4.115 4.340 -0.000 0.000 0.209 83 Q C 2.020 177.991 176.000 -0.049 0.000 1.002 83 Q CA 2.244 57.981 55.803 -0.110 0.000 0.858 83 Q CB -0.371 28.157 28.738 -0.350 0.000 0.932 83 Q HN 0.507 nan 8.270 nan 0.000 0.416 84 Y N -0.509 119.794 120.300 0.005 0.000 2.365 84 Y HA 0.052 4.602 4.550 -0.000 0.000 0.293 84 Y C 2.297 178.195 175.900 -0.003 0.000 1.119 84 Y CA 0.128 58.226 58.100 -0.003 0.000 1.203 84 Y CB -0.925 37.518 38.460 -0.029 0.000 1.026 84 Y HN -0.024 nan 8.280 nan 0.000 0.549 85 L N -0.219 121.137 121.223 0.222 0.000 2.131 85 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 85 L C 2.493 179.381 176.870 0.031 0.000 1.092 85 L CA 1.569 56.451 54.840 0.070 0.000 0.759 85 L CB -0.713 41.338 42.059 -0.013 0.000 0.903 85 L HN 0.380 nan 8.230 nan 0.000 0.435 86 H N -0.321 118.781 119.070 0.054 0.000 2.357 86 H HA -0.160 4.396 4.556 -0.000 0.000 0.301 86 H C 2.153 177.499 175.328 0.029 0.000 1.082 86 H CA 1.534 57.599 56.048 0.027 0.000 1.342 86 H CB 0.184 29.950 29.762 0.006 0.000 1.389 86 H HN 0.240 nan 8.280 nan 0.000 0.511 87 E N 0.598 120.901 120.200 0.171 0.000 2.152 87 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 87 E C 2.301 178.951 176.600 0.084 0.000 0.983 87 E CA 0.346 56.809 56.400 0.105 0.000 0.818 87 E CB -0.204 29.547 29.700 0.085 0.000 0.758 87 E HN 0.412 nan 8.360 nan 0.000 0.467 88 I N -0.506 120.113 120.570 0.082 0.000 2.353 88 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 88 I C 2.300 178.444 176.117 0.045 0.000 1.119 88 I CA 1.071 62.400 61.300 0.049 0.000 1.417 88 I CB -0.420 37.599 38.000 0.031 0.000 1.078 88 I HN 0.192 nan 8.210 nan 0.000 0.421 89 G N 0.138 108.973 108.800 0.057 0.000 2.450 89 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 89 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 89 G C 1.611 176.545 174.900 0.057 0.000 1.130 89 G CA 0.536 45.669 45.100 0.055 0.000 0.760 89 G HN 0.320 nan 8.290 nan 0.000 0.557 90 Q N -0.587 119.252 119.800 0.065 0.000 2.376 90 Q HA 0.127 4.467 4.340 -0.000 0.000 0.206 90 Q C 0.481 176.505 176.000 0.039 0.000 0.921 90 Q CA 0.525 56.358 55.803 0.050 0.000 0.911 90 Q CB 1.058 29.826 28.738 0.050 0.000 1.032 90 Q HN 0.446 nan 8.270 nan 0.000 0.510 91 V N 0.314 120.253 119.914 0.041 0.000 2.666 91 V HA 0.307 4.427 4.120 -0.000 0.000 0.269 91 V C -2.750 173.357 176.094 0.023 0.000 0.926 91 V CA -1.744 60.576 62.300 0.033 0.000 1.035 91 V CB 0.752 32.608 31.823 0.054 0.000 1.099 91 V HN -0.068 nan 8.190 nan 0.000 0.519 92 P HA 0.449 nan 4.420 nan 0.000 0.276 92 P C -0.324 176.972 177.300 -0.006 0.000 1.244 92 P CA -0.293 62.809 63.100 0.003 0.000 0.801 92 P CB 1.065 32.767 31.700 0.003 0.000 1.006 93 L N 1.681 122.893 121.223 -0.018 0.000 2.326 93 L HA 0.328 4.668 4.340 -0.000 0.000 0.278 93 L C 0.818 177.679 176.870 -0.015 0.000 1.092 93 L CA -0.953 53.873 54.840 -0.023 0.000 0.810 93 L CB 0.466 42.499 42.059 -0.044 0.000 1.153 93 L HN 0.320 nan 8.230 nan 0.000 0.439 94 L N 2.368 123.583 121.223 -0.013 0.000 2.506 94 L HA -0.041 4.299 4.340 -0.000 0.000 0.281 94 L C 1.496 178.366 176.870 -0.000 0.000 1.228 94 L CA 0.451 55.288 54.840 -0.006 0.000 0.850 94 L CB 0.992 43.046 42.059 -0.008 0.000 1.110 94 L HN 0.722 nan 8.230 nan 0.000 0.496 95 T N 4.544 119.103 114.554 0.008 0.000 2.592 95 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 95 T C 1.389 176.103 174.700 0.025 0.000 1.060 95 T CA 2.615 64.727 62.100 0.019 0.000 1.167 95 T CB -0.309 68.573 68.868 0.023 0.000 0.863 95 T HN 0.630 nan 8.240 nan 0.000 0.431 96 L N -0.760 120.475 121.223 0.021 0.000 2.379 96 L HA 0.328 4.668 4.340 -0.000 0.000 0.190 96 L C 2.591 179.467 176.870 0.010 0.000 1.111 96 L CA 0.029 54.884 54.840 0.025 0.000 0.820 96 L CB -0.814 41.260 42.059 0.025 0.000 1.046 96 L HN -0.152 nan 8.230 nan 0.000 0.485 97 E N 1.748 121.947 120.200 -0.002 0.000 2.026 97 E HA -0.265 4.085 4.350 -0.000 0.000 0.206 97 E C 2.028 178.610 176.600 -0.030 0.000 1.028 97 E CA 2.075 58.464 56.400 -0.019 0.000 0.845 97 E CB -0.527 29.161 29.700 -0.020 0.000 0.772 97 E HN 0.550 nan 8.360 nan 0.000 0.462 98 E N 0.683 120.866 120.200 -0.028 0.000 2.097 98 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 98 E C 2.156 178.735 176.600 -0.034 0.000 1.000 98 E CA 1.130 57.508 56.400 -0.038 0.000 0.804 98 E CB -0.135 29.544 29.700 -0.034 0.000 0.740 98 E HN 0.360 nan 8.360 nan 0.000 0.454 99 E N 0.346 120.538 120.200 -0.013 0.000 2.106 99 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 99 E C 2.244 178.866 176.600 0.037 0.000 0.984 99 E CA 0.759 57.168 56.400 0.015 0.000 0.806 99 E CB 0.108 29.831 29.700 0.039 0.000 0.750 99 E HN 0.083 nan 8.360 nan 0.000 0.458 100 V N 1.255 121.169 119.914 0.001 0.000 2.270 100 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 100 V C 2.219 178.205 176.094 -0.180 0.000 1.043 100 V CA 1.909 64.168 62.300 -0.068 0.000 1.014 100 V CB -0.401 31.387 31.823 -0.059 0.000 0.645 100 V HN 0.228 nan 8.190 nan 0.000 0.447 101 E N -0.083 120.040 120.200 -0.128 0.000 2.035 101 E HA -0.274 4.076 4.350 -0.000 0.000 0.204 101 E C 2.150 178.666 176.600 -0.140 0.000 1.025 101 E CA 2.138 58.455 56.400 -0.137 0.000 0.835 101 E CB -0.290 29.353 29.700 -0.094 0.000 0.764 101 E HN 0.496 nan 8.360 nan 0.000 0.457 102 L N 0.235 121.405 121.223 -0.088 0.000 2.013 102 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 102 L C 2.571 179.413 176.870 -0.047 0.000 1.073 102 L CA 1.371 56.180 54.840 -0.052 0.000 0.753 102 L CB -0.623 41.424 42.059 -0.020 0.000 0.890 102 L HN 0.229 nan 8.230 nan 0.000 0.432 103 A N -0.001 122.796 122.820 -0.037 0.000 1.873 103 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 103 A C 2.455 179.901 177.584 -0.230 0.000 1.193 103 A CA 2.247 54.273 52.037 -0.018 0.000 0.629 103 A CB -0.762 18.274 19.000 0.060 0.000 0.826 103 A HN 0.372 nan 8.150 nan 0.000 0.447 104 R N -0.190 119.948 120.500 -0.603 0.000 2.103 104 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 104 R C 2.150 178.328 176.300 -0.204 0.000 1.142 104 R CA 1.984 57.666 56.100 -0.696 0.000 0.960 104 R CB -0.226 29.683 30.300 -0.652 0.000 0.858 104 R HN 0.579 nan 8.270 nan 0.000 0.439 105 K N -0.336 119.976 120.400 -0.146 0.000 2.097 105 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 105 K C 2.057 178.647 176.600 -0.016 0.000 1.050 105 K CA 1.377 57.624 56.287 -0.066 0.000 0.938 105 K CB -0.011 32.455 32.500 -0.056 0.000 0.718 105 K HN 0.062 nan 8.250 nan 0.000 0.442 106 V N 2.164 122.080 119.914 0.004 0.000 2.295 106 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 106 V C 2.179 178.302 176.094 0.048 0.000 1.049 106 V CA 1.781 64.107 62.300 0.043 0.000 1.024 106 V CB -0.478 31.394 31.823 0.082 0.000 0.648 106 V HN 0.329 nan 8.190 nan 0.000 0.447 107 E N -0.136 120.104 120.200 0.067 0.000 2.051 107 E HA -0.283 4.067 4.350 -0.000 0.000 0.192 107 E C 2.281 178.914 176.600 0.056 0.000 0.991 107 E CA 1.466 57.914 56.400 0.079 0.000 0.799 107 E CB -0.180 29.629 29.700 0.182 0.000 0.748 107 E HN 0.532 nan 8.360 nan 0.000 0.449 108 E N 0.371 120.598 120.200 0.045 0.000 2.171 108 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 108 E C 1.911 178.516 176.600 0.007 0.000 0.997 108 E CA 1.281 57.685 56.400 0.006 0.000 0.810 108 E CB -0.588 29.092 29.700 -0.034 0.000 0.738 108 E HN 0.322 nan 8.360 nan 0.000 0.467 109 G N 0.685 109.497 108.800 0.020 0.000 2.459 109 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 109 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 109 G C 1.603 176.533 174.900 0.050 0.000 1.183 109 G CA 1.109 46.229 45.100 0.033 0.000 0.776 109 G HN 0.352 nan 8.290 nan 0.000 0.552 110 M N 0.282 119.909 119.600 0.046 0.000 2.163 110 M HA -0.146 4.334 4.480 -0.000 0.000 0.258 110 M C 2.520 178.857 176.300 0.063 0.000 1.071 110 M CA 2.265 57.592 55.300 0.046 0.000 1.093 110 M CB -0.404 32.215 32.600 0.032 0.000 1.285 110 M HN 0.290 nan 8.290 nan 0.000 0.420 111 E N 0.054 120.294 120.200 0.066 0.000 2.171 111 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 111 E C 1.880 178.596 176.600 0.194 0.000 0.997 111 E CA 1.315 57.776 56.400 0.102 0.000 0.810 111 E CB -0.226 29.525 29.700 0.086 0.000 0.738 111 E HN 0.688 nan 8.360 nan 0.000 0.467 112 A N 1.386 124.313 122.820 0.178 0.000 1.832 112 A HA -0.159 4.161 4.320 -0.000 0.000 0.214 112 A C 2.199 179.918 177.584 0.225 0.000 1.200 112 A CA 1.135 53.359 52.037 0.311 0.000 0.610 112 A CB -0.730 18.358 19.000 0.148 0.000 0.842 112 A HN 0.123 nan 8.150 nan 0.000 0.444 113 I N -0.097 120.545 120.570 0.120 0.000 2.185 113 I HA -0.351 3.819 4.170 -0.000 0.000 0.246 113 I C 2.499 178.645 176.117 0.048 0.000 1.088 113 I CA 1.887 63.229 61.300 0.071 0.000 1.347 113 I CB -0.314 37.716 38.000 0.051 0.000 1.041 113 I HN 0.286 nan 8.210 nan 0.000 0.415 114 K N 0.720 121.152 120.400 0.054 0.000 2.057 114 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 114 K C 2.119 178.718 176.600 -0.003 0.000 1.050 114 K CA 1.113 57.416 56.287 0.025 0.000 0.935 114 K CB -0.095 32.423 32.500 0.031 0.000 0.715 114 K HN 0.297 nan 8.250 nan 0.000 0.439 115 K N 0.835 121.240 120.400 0.008 0.000 2.209 115 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 115 K C 2.144 178.645 176.600 -0.166 0.000 1.048 115 K CA 0.805 57.024 56.287 -0.112 0.000 0.940 115 K CB -0.081 32.274 32.500 -0.242 0.000 0.729 115 K HN 0.143 nan 8.250 nan 0.000 0.451 116 L N 1.057 122.234 121.223 -0.076 0.000 2.027 116 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 116 L C 2.506 179.326 176.870 -0.082 0.000 1.074 116 L CA 1.292 56.085 54.840 -0.079 0.000 0.745 116 L CB -0.488 41.566 42.059 -0.007 0.000 0.898 116 L HN 0.158 nan 8.230 nan 0.000 0.433 117 S N -0.676 114.993 115.700 -0.051 0.000 2.382 117 S HA -0.219 4.251 4.470 -0.000 0.000 0.228 117 S C 1.740 176.300 174.600 -0.067 0.000 1.027 117 S CA 1.184 59.356 58.200 -0.046 0.000 0.991 117 S CB -0.434 62.751 63.200 -0.025 0.000 0.823 117 S HN 0.431 nan 8.310 nan 0.000 0.469 118 E N 1.061 121.211 120.200 -0.083 0.000 2.085 118 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 118 E C 1.921 178.442 176.600 -0.132 0.000 0.994 118 E CA 1.461 57.803 56.400 -0.097 0.000 0.801 118 E CB -0.314 29.324 29.700 -0.104 0.000 0.743 118 E HN 0.612 nan 8.360 nan 0.000 0.453 119 I N 0.120 120.575 120.570 -0.193 0.000 2.876 119 I HA -0.105 4.065 4.170 -0.000 0.000 0.264 119 I C 1.921 177.934 176.117 -0.173 0.000 1.204 119 I CA 0.768 61.916 61.300 -0.252 0.000 1.485 119 I CB 0.143 37.860 38.000 -0.472 0.000 1.103 119 I HN -0.003 nan 8.210 nan 0.000 0.446 120 T N -0.255 114.223 114.554 -0.126 0.000 3.044 120 T HA 0.194 4.544 4.350 -0.000 0.000 0.255 120 T C 1.676 176.340 174.700 -0.060 0.000 1.073 120 T CA 0.748 62.799 62.100 -0.083 0.000 1.125 120 T CB 0.316 69.146 68.868 -0.063 0.000 0.908 120 T HN 0.513 nan 8.240 nan 0.000 0.480 121 G N 1.147 109.912 108.800 -0.058 0.000 2.162 121 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.260 121 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.260 121 G C -0.126 174.756 174.900 -0.030 0.000 0.976 121 G CA -0.199 44.876 45.100 -0.042 0.000 0.655 121 G HN 0.414 nan 8.290 nan 0.000 0.533 122 L N 1.368 122.573 121.223 -0.031 0.000 2.334 122 L HA 0.489 4.829 4.340 -0.000 0.000 0.277 122 L C 0.322 177.183 176.870 -0.015 0.000 1.075 122 L CA -0.523 54.305 54.840 -0.020 0.000 0.804 122 L CB 0.969 43.017 42.059 -0.019 0.000 1.174 122 L HN 0.192 nan 8.230 nan 0.000 0.438 123 D N 4.681 125.076 120.400 -0.008 0.000 2.458 123 D HA 0.055 4.695 4.640 -0.000 0.000 0.243 123 D C -1.625 174.675 176.300 0.000 0.000 1.146 123 D CA -0.588 53.410 54.000 -0.003 0.000 0.877 123 D CB 0.446 41.247 40.800 0.001 0.000 1.176 123 D HN 0.374 nan 8.370 nan 0.000 0.461 124 P HA -0.171 nan 4.420 nan 0.000 0.224 124 P C 0.619 177.927 177.300 0.014 0.000 1.142 124 P CA 0.977 64.083 63.100 0.009 0.000 0.778 124 P CB 0.112 31.819 31.700 0.012 0.000 0.764 125 D N -1.641 118.767 120.400 0.013 0.000 2.162 125 D HA -0.134 4.506 4.640 -0.000 0.000 0.203 125 D C 1.695 178.004 176.300 0.014 0.000 0.967 125 D CA 0.760 54.769 54.000 0.016 0.000 0.840 125 D CB -0.862 39.947 40.800 0.015 0.000 0.972 125 D HN -0.048 nan 8.370 nan 0.000 0.482 126 L N 0.433 121.662 121.223 0.010 0.000 2.044 126 L HA 0.014 4.354 4.340 -0.000 0.000 0.205 126 L C 2.292 179.168 176.870 0.010 0.000 1.075 126 L CA 0.997 55.842 54.840 0.009 0.000 0.747 126 L CB -0.511 41.550 42.059 0.004 0.000 0.903 126 L HN 0.215 nan 8.230 nan 0.000 0.435 127 I N -0.665 119.910 120.570 0.008 0.000 2.335 127 I HA -0.296 3.874 4.170 -0.000 0.000 0.251 127 I C 2.607 178.734 176.117 0.017 0.000 1.129 127 I CA 1.224 62.530 61.300 0.010 0.000 1.402 127 I CB -0.961 37.045 38.000 0.009 0.000 1.069 127 I HN 0.357 nan 8.210 nan 0.000 0.424 128 R N 0.567 121.079 120.500 0.020 0.000 2.093 128 R HA -0.105 4.235 4.340 -0.000 0.000 0.224 128 R C 2.135 178.449 176.300 0.024 0.000 1.101 128 R CA 0.878 56.992 56.100 0.025 0.000 0.979 128 R CB 0.155 30.471 30.300 0.027 0.000 0.877 128 R HN 0.168 nan 8.270 nan 0.000 0.441 129 E N -0.075 120.138 120.200 0.021 0.000 2.216 129 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 129 E C 1.891 178.503 176.600 0.020 0.000 0.988 129 E CA 0.769 57.181 56.400 0.021 0.000 0.834 129 E CB 0.216 29.927 29.700 0.019 0.000 0.772 129 E HN 0.170 nan 8.360 nan 0.000 0.479 130 V N 0.395 120.320 119.914 0.017 0.000 2.453 130 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 130 V C 2.440 178.545 176.094 0.018 0.000 1.048 130 V CA 0.921 63.230 62.300 0.016 0.000 1.049 130 V CB -0.303 31.527 31.823 0.012 0.000 0.672 130 V HN 0.051 nan 8.190 nan 0.000 0.457 131 V N -0.174 119.752 119.914 0.020 0.000 2.626 131 V HA -0.147 3.973 4.120 -0.000 0.000 0.252 131 V C 2.681 178.791 176.094 0.027 0.000 1.067 131 V CA 1.551 63.865 62.300 0.024 0.000 1.081 131 V CB -0.669 31.170 31.823 0.027 0.000 0.686 131 V HN 0.454 nan 8.190 nan 0.000 0.468 132 R N 0.025 120.540 120.500 0.026 0.000 2.066 132 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 132 R C 2.451 178.765 176.300 0.024 0.000 1.131 132 R CA 1.466 57.582 56.100 0.026 0.000 0.955 132 R CB -0.777 29.539 30.300 0.025 0.000 0.851 132 R HN 0.517 nan 8.270 nan 0.000 0.432 133 A N 2.101 124.935 122.820 0.023 0.000 1.859 133 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 133 A C 2.025 179.623 177.584 0.022 0.000 1.198 133 A CA 1.581 53.632 52.037 0.022 0.000 0.629 133 A CB -0.327 18.686 19.000 0.022 0.000 0.830 133 A HN 0.118 nan 8.150 nan 0.000 0.446 134 K N -0.577 119.837 120.400 0.023 0.000 2.147 134 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 134 K C 1.747 178.363 176.600 0.027 0.000 1.049 134 K CA 1.061 57.363 56.287 0.025 0.000 0.936 134 K CB -0.437 32.079 32.500 0.026 0.000 0.722 134 K HN 0.590 nan 8.250 nan 0.000 0.446 135 I N 1.055 121.642 120.570 0.029 0.000 3.081 135 I HA -0.073 4.097 4.170 -0.000 0.000 0.274 135 I C 1.329 177.460 176.117 0.025 0.000 1.178 135 I CA 0.632 61.951 61.300 0.032 0.000 1.460 135 I CB 0.082 38.106 38.000 0.039 0.000 1.137 135 I HN -0.045 nan 8.210 nan 0.000 0.443 136 L N -0.349 120.886 121.223 0.020 0.000 2.408 136 L HA 0.596 4.936 4.340 -0.000 0.000 0.215 136 L C 0.723 177.600 176.870 0.011 0.000 1.081 136 L CA 0.529 55.376 54.840 0.012 0.000 0.840 136 L CB -1.059 41.007 42.059 0.011 0.000 1.002 136 L HN 0.107 nan 8.230 nan 0.000 0.468 137 G N -1.251 107.558 108.800 0.015 0.000 2.556 137 G HA2 0.478 4.438 3.960 -0.000 0.000 0.294 137 G HA3 0.478 4.438 3.960 -0.000 0.000 0.294 137 G C -1.114 173.796 174.900 0.017 0.000 1.516 137 G CA -0.051 45.058 45.100 0.015 0.000 0.824 137 G HN 0.068 nan 8.290 nan 0.000 0.535 138 S N -0.514 115.194 115.700 0.014 0.000 2.562 138 S HA 0.466 4.936 4.470 -0.000 0.000 0.256 138 S C 2.271 176.883 174.600 0.019 0.000 1.248 138 S CA 0.349 58.556 58.200 0.013 0.000 0.988 138 S CB 0.627 63.830 63.200 0.005 0.000 1.035 138 S HN 1.542 nan 8.310 nan 0.000 0.548 139 A N 1.013 123.841 122.820 0.014 0.000 2.024 139 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 139 A C 2.094 179.699 177.584 0.036 0.000 1.164 139 A CA 1.910 53.961 52.037 0.022 0.000 0.643 139 A CB -0.831 18.170 19.000 0.002 0.000 0.806 139 A HN 0.796 nan 8.150 nan 0.000 0.451 140 R N -0.771 119.737 120.500 0.013 0.000 2.083 140 R HA -0.085 4.255 4.340 -0.000 0.000 0.237 140 R C 1.806 178.154 176.300 0.080 0.000 1.137 140 R CA 1.706 57.820 56.100 0.023 0.000 0.951 140 R CB -1.218 29.084 30.300 0.003 0.000 0.851 140 R HN 0.291 nan 8.270 nan 0.000 0.434 141 V N 1.352 121.299 119.914 0.055 0.000 2.809 141 V HA -0.057 4.063 4.120 -0.000 0.000 0.256 141 V C 2.133 178.262 176.094 0.058 0.000 1.080 141 V CA 1.230 63.562 62.300 0.052 0.000 1.102 141 V CB -0.334 31.509 31.823 0.032 0.000 0.705 141 V HN 0.346 nan 8.190 nan 0.000 0.475 142 R N -0.941 119.600 120.500 0.069 0.000 2.100 142 R HA -0.031 4.309 4.340 -0.000 0.000 0.220 142 R C 2.317 178.663 176.300 0.078 0.000 1.091 142 R CA 1.178 57.314 56.100 0.061 0.000 0.986 142 R CB -0.653 29.680 30.300 0.055 0.000 0.888 142 R HN 0.685 nan 8.270 nan 0.000 0.444 143 H N 1.927 121.001 119.070 0.006 0.000 2.299 143 H HA -0.036 4.520 4.556 -0.000 0.000 0.302 143 H C 1.841 177.173 175.328 0.006 0.000 1.078 143 H CA 1.717 57.768 56.048 0.006 0.000 1.323 143 H CB 0.007 29.772 29.762 0.005 0.000 1.381 143 H HN 0.099 nan 8.280 nan 0.000 0.498 144 I N 0.816 121.427 120.570 0.069 0.000 2.235 144 I HA -0.064 4.106 4.170 -0.000 0.000 0.241 144 I C -0.260 175.821 176.117 -0.060 0.000 1.085 144 I CA 0.380 61.650 61.300 -0.049 0.000 1.378 144 I CB -1.632 36.445 38.000 0.129 0.000 1.076 144 I HN 0.236 nan 8.210 nan 0.000 0.415 145 P HA -0.108 nan 4.420 nan 0.000 0.212 145 P C 0.675 177.962 177.300 -0.022 0.000 1.178 145 P CA 1.252 64.349 63.100 -0.007 0.000 0.915 145 P CB -0.271 31.436 31.700 0.012 0.000 0.788 146 G N -0.933 107.855 108.800 -0.021 0.000 2.329 146 G HA2 0.344 4.304 3.960 -0.000 0.000 0.309 146 G HA3 0.344 4.304 3.960 -0.000 0.000 0.309 146 G C 0.631 175.498 174.900 -0.056 0.000 1.110 146 G CA -0.476 44.609 45.100 -0.025 0.000 0.923 146 G HN 0.038 nan 8.290 nan 0.000 0.430 147 L N 1.128 122.308 121.223 -0.070 0.000 1.958 147 L HA -0.047 4.293 4.340 -0.000 0.000 0.238 147 L C 1.441 178.252 176.870 -0.097 0.000 1.092 147 L CA 1.437 56.212 54.840 -0.109 0.000 0.826 147 L CB -0.120 41.895 42.059 -0.073 0.000 0.909 147 L HN 0.439 nan 8.230 nan 0.000 0.436 148 K N -0.782 119.589 120.400 -0.048 0.000 2.739 148 K HA 0.165 4.485 4.320 -0.000 0.000 0.288 148 K C -0.410 176.188 176.600 -0.004 0.000 1.142 148 K CA 0.019 56.295 56.287 -0.019 0.000 1.060 148 K CB 1.388 33.882 32.500 -0.009 0.000 1.338 148 K HN 0.246 nan 8.250 nan 0.000 0.514 149 E N 0.699 120.901 120.200 0.002 0.000 2.444 149 E HA 0.022 4.372 4.350 -0.000 0.000 0.209 149 E C -0.361 176.245 176.600 0.010 0.000 0.806 149 E CA 0.169 56.572 56.400 0.005 0.000 1.240 149 E CB 1.002 30.704 29.700 0.003 0.000 1.238 149 E HN 0.411 nan 8.360 nan 0.000 0.591 150 T N 1.052 115.614 114.554 0.014 0.000 2.727 150 T HA 0.279 4.629 4.350 -0.000 0.000 0.298 150 T C 0.034 174.748 174.700 0.025 0.000 0.942 150 T CA -0.434 61.677 62.100 0.018 0.000 0.997 150 T CB 0.169 69.048 68.868 0.019 0.000 0.917 150 T HN 0.070 nan 8.240 nan 0.000 0.487 151 L N 5.790 127.026 121.223 0.022 0.000 2.667 151 L HA 0.002 4.342 4.340 -0.000 0.000 0.278 151 L C 1.377 178.266 176.870 0.031 0.000 1.217 151 L CA -0.171 54.685 54.840 0.026 0.000 0.935 151 L CB 0.391 42.462 42.059 0.019 0.000 1.193 151 L HN 0.809 nan 8.230 nan 0.000 0.493 152 D N 4.588 125.013 120.400 0.042 0.000 2.157 152 D HA -0.184 4.456 4.640 -0.000 0.000 0.191 152 D C -0.958 175.357 176.300 0.026 0.000 1.004 152 D CA 2.034 56.060 54.000 0.044 0.000 0.854 152 D CB -0.766 40.063 40.800 0.048 0.000 0.936 152 D HN 0.542 nan 8.370 nan 0.000 0.446 153 P HA 0.017 nan 4.420 nan 0.000 0.200 153 P C 1.476 178.784 177.300 0.012 0.000 1.109 153 P CA 0.873 63.981 63.100 0.013 0.000 0.908 153 P CB 0.198 31.903 31.700 0.008 0.000 0.746 154 K N 0.353 120.760 120.400 0.011 0.000 2.052 154 K HA -0.155 4.165 4.320 -0.000 0.000 0.215 154 K C 2.064 178.671 176.600 0.010 0.000 1.053 154 K CA 2.705 58.998 56.287 0.010 0.000 0.934 154 K CB -1.594 30.911 32.500 0.009 0.000 0.717 154 K HN 0.042 nan 8.250 nan 0.000 0.450 155 T N 0.777 115.338 114.554 0.012 0.000 2.529 155 T HA -0.178 4.172 4.350 -0.000 0.000 0.261 155 T C 1.816 176.522 174.700 0.011 0.000 1.110 155 T CA 2.784 64.891 62.100 0.011 0.000 1.192 155 T CB -0.749 68.127 68.868 0.013 0.000 0.864 155 T HN 0.258 nan 8.240 nan 0.000 0.407 156 V N 0.920 120.842 119.914 0.013 0.000 2.380 156 V HA -0.192 3.928 4.120 -0.000 0.000 0.251 156 V C 2.333 178.433 176.094 0.011 0.000 1.063 156 V CA 1.854 64.161 62.300 0.013 0.000 1.055 156 V CB -0.788 31.045 31.823 0.016 0.000 0.657 156 V HN 0.283 nan 8.190 nan 0.000 0.455 157 E N 0.531 120.738 120.200 0.011 0.000 2.051 157 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 157 E C 2.292 178.896 176.600 0.007 0.000 0.991 157 E CA 1.787 58.193 56.400 0.009 0.000 0.799 157 E CB -0.389 29.316 29.700 0.009 0.000 0.748 157 E HN 0.811 nan 8.360 nan 0.000 0.449 158 E N 0.275 120.478 120.200 0.006 0.000 2.097 158 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 158 E C 2.220 178.822 176.600 0.002 0.000 1.000 158 E CA 0.910 57.312 56.400 0.004 0.000 0.804 158 E CB -0.176 29.527 29.700 0.004 0.000 0.740 158 E HN 0.271 nan 8.360 nan 0.000 0.454 159 I N 1.266 121.837 120.570 0.002 0.000 2.286 159 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 159 I C 1.813 177.930 176.117 -0.002 0.000 1.115 159 I CA 0.906 62.206 61.300 -0.000 0.000 1.392 159 I CB -0.257 37.744 38.000 0.002 0.000 1.065 159 I HN 0.015 nan 8.210 nan 0.000 0.418 160 D N 0.524 120.925 120.400 0.002 0.000 2.224 160 D HA -0.148 4.492 4.640 -0.000 0.000 0.205 160 D C 2.207 178.507 176.300 0.000 0.000 0.965 160 D CA 0.967 54.968 54.000 0.001 0.000 0.852 160 D CB -0.090 40.714 40.800 0.007 0.000 0.947 160 D HN 0.482 nan 8.370 nan 0.000 0.494 161 Q N 0.520 120.321 119.800 0.003 0.000 2.046 161 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 161 Q C 2.091 178.093 176.000 0.003 0.000 0.975 161 Q CA 0.899 56.705 55.803 0.005 0.000 0.836 161 Q CB 0.135 28.877 28.738 0.006 0.000 0.896 161 Q HN 0.226 nan 8.270 nan 0.000 0.428 162 K N 0.512 120.911 120.400 -0.001 0.000 2.148 162 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 162 K C 2.113 178.710 176.600 -0.005 0.000 1.050 162 K CA 0.809 57.093 56.287 -0.004 0.000 0.942 162 K CB -0.114 32.380 32.500 -0.011 0.000 0.724 162 K HN 0.223 nan 8.250 nan 0.000 0.446 163 L N 1.226 122.443 121.223 -0.011 0.000 2.083 163 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 163 L C 2.689 179.544 176.870 -0.024 0.000 1.083 163 L CA 1.274 56.101 54.840 -0.021 0.000 0.752 163 L CB -0.387 41.653 42.059 -0.031 0.000 0.899 163 L HN 0.181 nan 8.230 nan 0.000 0.433 164 K N 0.032 120.425 120.400 -0.012 0.000 2.025 164 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 164 K C 2.228 178.840 176.600 0.020 0.000 1.049 164 K CA 1.589 57.878 56.287 0.003 0.000 0.933 164 K CB 0.035 32.544 32.500 0.015 0.000 0.714 164 K HN 0.147 nan 8.250 nan 0.000 0.438 165 S N 1.364 117.076 115.700 0.021 0.000 2.420 165 S HA -0.094 4.376 4.470 -0.000 0.000 0.237 165 S C 0.758 175.388 174.600 0.050 0.000 1.023 165 S CA 0.540 58.758 58.200 0.030 0.000 0.991 165 S CB -0.303 62.910 63.200 0.021 0.000 0.792 165 S HN 0.268 nan 8.310 nan 0.000 0.488 166 L N 3.158 124.418 121.223 0.061 0.000 2.745 166 L HA 0.056 4.396 4.340 -0.000 0.000 0.273 166 L C -2.128 174.799 176.870 0.095 0.000 1.156 166 L CA -1.264 53.655 54.840 0.131 0.000 0.982 166 L CB -0.292 41.848 42.059 0.135 0.000 1.295 166 L HN 0.036 nan 8.230 nan 0.000 0.483 167 P HA -0.046 nan 4.420 nan 0.000 0.276 167 P C 0.655 177.936 177.300 -0.031 0.000 1.264 167 P CA -0.336 62.763 63.100 -0.003 0.000 0.815 167 P CB 0.436 32.112 31.700 -0.038 0.000 1.121 168 K N 0.461 120.848 120.400 -0.021 0.000 2.117 168 K HA -0.273 4.047 4.320 -0.000 0.000 0.215 168 K C 1.592 178.186 176.600 -0.011 0.000 1.053 168 K CA 2.202 58.489 56.287 0.001 0.000 0.935 168 K CB -0.872 31.622 32.500 -0.011 0.000 0.719 168 K HN 0.482 nan 8.250 nan 0.000 0.460 169 E N 0.089 120.211 120.200 -0.129 0.000 2.007 169 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 169 E C 2.109 178.684 176.600 -0.042 0.000 0.999 169 E CA 1.447 57.748 56.400 -0.166 0.000 0.811 169 E CB -0.402 29.039 29.700 -0.431 0.000 0.762 169 E HN 0.490 nan 8.360 nan 0.000 0.450 170 H N -0.152 118.960 119.070 0.070 0.000 2.482 170 H HA 0.165 4.721 4.556 -0.000 0.000 0.286 170 H C 1.802 177.202 175.328 0.119 0.000 1.017 170 H CA 0.982 57.048 56.048 0.030 0.000 1.322 170 H CB -0.018 29.689 29.762 -0.092 0.000 1.426 170 H HN -0.009 nan 8.280 nan 0.000 0.546 171 K N 2.016 122.508 120.400 0.152 0.000 2.113 171 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 171 K C 2.335 178.982 176.600 0.078 0.000 1.047 171 K CA 0.978 57.298 56.287 0.055 0.000 0.928 171 K CB -0.057 32.496 32.500 0.089 0.000 0.716 171 K HN 0.101 nan 8.250 nan 0.000 0.446 172 R N -0.702 119.936 120.500 0.231 0.000 2.113 172 R HA -0.227 4.113 4.340 -0.000 0.000 0.244 172 R C 1.809 178.192 176.300 0.139 0.000 1.142 172 R CA 2.091 58.324 56.100 0.221 0.000 0.953 172 R CB -0.509 29.889 30.300 0.163 0.000 0.860 172 R HN 0.309 nan 8.270 nan 0.000 0.438 173 Y N 0.752 121.078 120.300 0.044 0.000 2.242 173 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 173 Y C 2.321 178.218 175.900 -0.006 0.000 1.137 173 Y CA 1.019 59.137 58.100 0.030 0.000 1.181 173 Y CB -0.424 38.060 38.460 0.041 0.000 0.989 173 Y HN 0.085 nan 8.280 nan 0.000 0.527 174 L N -0.591 120.681 121.223 0.081 0.000 1.955 174 L HA -0.312 4.028 4.340 -0.000 0.000 0.213 174 L C 2.526 179.362 176.870 -0.058 0.000 1.072 174 L CA 1.795 56.598 54.840 -0.061 0.000 0.755 174 L CB -0.572 41.340 42.059 -0.245 0.000 0.888 174 L HN 0.364 nan 8.230 nan 0.000 0.432 175 H N -0.929 118.172 119.070 0.052 0.000 2.422 175 H HA -0.182 4.374 4.556 -0.000 0.000 0.298 175 H C 2.127 177.457 175.328 0.003 0.000 1.098 175 H CA 1.568 57.629 56.048 0.022 0.000 1.315 175 H CB -0.091 29.679 29.762 0.013 0.000 1.382 175 H HN 0.316 nan 8.280 nan 0.000 0.523 176 I N 0.709 121.334 120.570 0.092 0.000 2.333 176 I HA -0.103 4.067 4.170 -0.000 0.000 0.246 176 I C 2.609 178.741 176.117 0.024 0.000 1.106 176 I CA 0.952 62.264 61.300 0.019 0.000 1.411 176 I CB -0.589 37.366 38.000 -0.074 0.000 1.082 176 I HN 0.143 nan 8.210 nan 0.000 0.420 177 A N 0.420 123.263 122.820 0.038 0.000 1.873 177 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 177 A C 2.488 180.096 177.584 0.041 0.000 1.193 177 A CA 1.816 53.879 52.037 0.043 0.000 0.629 177 A CB -0.625 18.405 19.000 0.050 0.000 0.826 177 A HN 0.327 nan 8.150 nan 0.000 0.447 178 R N -0.620 119.908 120.500 0.046 0.000 2.070 178 R HA -0.112 4.228 4.340 -0.000 0.000 0.233 178 R C 2.103 178.432 176.300 0.048 0.000 1.137 178 R CA 1.425 57.554 56.100 0.049 0.000 0.945 178 R CB -0.482 29.854 30.300 0.060 0.000 0.845 178 R HN 0.599 nan 8.270 nan 0.000 0.430 179 E N -0.172 120.056 120.200 0.046 0.000 2.160 179 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 179 E C 2.017 178.631 176.600 0.023 0.000 0.991 179 E CA 1.354 57.772 56.400 0.030 0.000 0.810 179 E CB -0.268 29.441 29.700 0.015 0.000 0.742 179 E HN 0.495 nan 8.360 nan 0.000 0.466 180 G N 1.563 110.377 108.800 0.023 0.000 2.404 180 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.215 180 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.215 180 G C 1.503 176.426 174.900 0.039 0.000 1.174 180 G CA 0.306 45.419 45.100 0.022 0.000 0.780 180 G HN 0.140 nan 8.290 nan 0.000 0.537 181 E N 0.746 120.972 120.200 0.044 0.000 2.097 181 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 181 E C 2.933 179.570 176.600 0.062 0.000 1.000 181 E CA 1.187 57.617 56.400 0.049 0.000 0.804 181 E CB -0.343 29.384 29.700 0.044 0.000 0.740 181 E HN 0.327 nan 8.360 nan 0.000 0.454 182 A N 1.322 124.186 122.820 0.073 0.000 1.865 182 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 182 A C 2.459 180.154 177.584 0.186 0.000 1.191 182 A CA 2.416 54.528 52.037 0.125 0.000 0.623 182 A CB -0.804 18.260 19.000 0.108 0.000 0.826 182 A HN 0.319 nan 8.150 nan 0.000 0.444 183 A N -0.253 122.627 122.820 0.101 0.000 1.917 183 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 183 A C 2.261 179.904 177.584 0.097 0.000 1.182 183 A CA 1.996 54.078 52.037 0.074 0.000 0.633 183 A CB -0.626 18.382 19.000 0.014 0.000 0.819 183 A HN 0.602 nan 8.150 nan 0.000 0.448 184 R N -0.249 120.298 120.500 0.078 0.000 2.113 184 R HA -0.234 4.106 4.340 -0.000 0.000 0.231 184 R C 2.304 178.633 176.300 0.048 0.000 1.129 184 R CA 2.205 58.346 56.100 0.067 0.000 0.915 184 R CB -0.658 29.680 30.300 0.064 0.000 0.837 184 R HN 0.694 nan 8.270 nan 0.000 0.430 185 Q N -0.581 119.238 119.800 0.031 0.000 2.173 185 Q HA -0.230 4.110 4.340 -0.000 0.000 0.208 185 Q C 2.174 178.126 176.000 -0.079 0.000 0.989 185 Q CA 1.526 57.308 55.803 -0.035 0.000 0.872 185 Q CB -0.489 28.202 28.738 -0.078 0.000 0.909 185 Q HN 0.643 nan 8.270 nan 0.000 0.420 186 H N 0.488 119.545 119.070 -0.022 0.000 2.353 186 H HA -0.027 4.529 4.556 -0.000 0.000 0.300 186 H C 2.260 177.548 175.328 -0.066 0.000 1.090 186 H CA 0.977 57.005 56.048 -0.034 0.000 1.327 186 H CB -0.084 29.660 29.762 -0.030 0.000 1.383 186 H HN 0.202 nan 8.280 nan 0.000 0.508 187 L N 0.569 121.810 121.223 0.029 0.000 2.131 187 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 187 L C 2.353 179.112 176.870 -0.185 0.000 1.092 187 L CA 0.788 55.560 54.840 -0.113 0.000 0.759 187 L CB -0.192 41.774 42.059 -0.155 0.000 0.903 187 L HN 0.195 nan 8.230 nan 0.000 0.435 188 I N -0.776 119.727 120.570 -0.113 0.000 2.252 188 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 188 I C 2.269 178.339 176.117 -0.078 0.000 1.102 188 I CA 1.117 62.360 61.300 -0.096 0.000 1.385 188 I CB -0.380 37.598 38.000 -0.037 0.000 1.064 188 I HN 0.268 nan 8.210 nan 0.000 0.414 189 E N 1.569 121.732 120.200 -0.063 0.000 2.007 189 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 189 E C 2.429 179.011 176.600 -0.029 0.000 0.999 189 E CA 1.419 57.800 56.400 -0.032 0.000 0.811 189 E CB -0.357 29.315 29.700 -0.048 0.000 0.762 189 E HN 0.489 nan 8.360 nan 0.000 0.450 190 A N 1.919 124.716 122.820 -0.038 0.000 1.927 190 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 190 A C 1.465 179.001 177.584 -0.081 0.000 1.185 190 A CA 1.415 53.425 52.037 -0.044 0.000 0.639 190 A CB -0.512 18.458 19.000 -0.050 0.000 0.820 190 A HN 0.194 nan 8.150 nan 0.000 0.451 191 N N -0.024 118.597 118.700 -0.132 0.000 2.758 191 N HA 0.318 5.058 4.740 -0.000 0.000 0.293 191 N C 0.231 175.662 175.510 -0.132 0.000 1.273 191 N CA 0.013 52.979 53.050 -0.140 0.000 1.022 191 N CB 0.494 38.848 38.487 -0.221 0.000 1.334 191 N HN 0.429 nan 8.380 nan 0.000 0.519 192 L N -0.489 120.643 121.223 -0.151 0.000 2.515 192 L HA 0.159 4.499 4.340 -0.000 0.000 0.223 192 L C 2.421 179.072 176.870 -0.365 0.000 1.079 192 L CA 0.206 54.882 54.840 -0.272 0.000 0.857 192 L CB 0.137 42.015 42.059 -0.301 0.000 1.050 192 L HN 0.104 nan 8.230 nan 0.000 0.476 193 R N 0.014 120.381 120.500 -0.222 0.000 2.115 193 R HA -0.127 4.213 4.340 -0.000 0.000 0.226 193 R C 2.153 178.379 176.300 -0.124 0.000 1.100 193 R CA 0.929 56.926 56.100 -0.171 0.000 0.980 193 R CB 0.009 30.262 30.300 -0.079 0.000 0.875 193 R HN 0.126 nan 8.270 nan 0.000 0.445 194 L N 0.016 121.179 121.223 -0.100 0.000 2.017 194 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 194 L C 2.078 178.909 176.870 -0.066 0.000 1.073 194 L CA 1.485 56.292 54.840 -0.055 0.000 0.745 194 L CB -0.555 41.488 42.059 -0.026 0.000 0.894 194 L HN -0.003 nan 8.230 nan 0.000 0.432 195 V N -1.187 118.665 119.914 -0.103 0.000 2.233 195 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 195 V C 2.461 178.498 176.094 -0.095 0.000 1.050 195 V CA 1.831 64.070 62.300 -0.103 0.000 1.010 195 V CB -0.446 31.294 31.823 -0.138 0.000 0.637 195 V HN 0.296 nan 8.190 nan 0.000 0.444 196 V N 1.087 120.909 119.914 -0.154 0.000 2.324 196 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 196 V C 2.683 178.818 176.094 0.068 0.000 1.060 196 V CA 2.368 64.630 62.300 -0.064 0.000 1.042 196 V CB -1.269 30.456 31.823 -0.164 0.000 0.650 196 V HN 0.773 nan 8.190 nan 0.000 0.450 197 S N 0.255 115.958 115.700 0.005 0.000 2.368 197 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 197 S C 1.929 176.531 174.600 0.004 0.000 1.030 197 S CA 1.740 59.952 58.200 0.021 0.000 0.999 197 S CB -0.623 62.575 63.200 -0.002 0.000 0.844 197 S HN 0.545 nan 8.310 nan 0.000 0.459 198 I N 2.568 123.115 120.570 -0.038 0.000 2.110 198 I HA -0.109 4.061 4.170 -0.000 0.000 0.236 198 I C 3.156 179.191 176.117 -0.137 0.000 1.068 198 I CA 1.163 62.394 61.300 -0.116 0.000 1.333 198 I CB -0.921 36.980 38.000 -0.164 0.000 1.054 198 I HN 0.418 nan 8.210 nan 0.000 0.402 199 A N 1.155 123.936 122.820 -0.065 0.000 2.042 199 A HA -0.322 3.998 4.320 -0.000 0.000 0.222 199 A C 2.179 179.863 177.584 0.168 0.000 1.167 199 A CA 2.388 54.457 52.037 0.053 0.000 0.649 199 A CB -0.642 18.453 19.000 0.158 0.000 0.809 199 A HN 0.453 nan 8.150 nan 0.000 0.457 200 K N 0.336 120.825 120.400 0.148 0.000 2.103 200 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 200 K C 1.645 178.182 176.600 -0.106 0.000 1.048 200 K CA 2.222 58.470 56.287 -0.065 0.000 0.930 200 K CB -0.301 32.206 32.500 0.011 0.000 0.716 200 K HN 0.444 nan 8.250 nan 0.000 0.444 201 K N -1.068 119.344 120.400 0.019 0.000 2.365 201 K HA 0.011 4.331 4.320 -0.000 0.000 0.197 201 K C 0.177 176.933 176.600 0.261 0.000 1.042 201 K CA 0.297 56.646 56.287 0.104 0.000 0.987 201 K CB 0.171 32.755 32.500 0.141 0.000 0.779 201 K HN 0.114 nan 8.250 nan 0.000 0.484 202 Y N 0.974 121.243 120.300 -0.052 0.000 2.775 202 Y HA 0.103 4.653 4.550 -0.000 0.000 0.349 202 Y C 1.480 177.353 175.900 -0.045 0.000 1.094 202 Y CA -0.385 57.690 58.100 -0.041 0.000 1.467 202 Y CB -0.711 37.736 38.460 -0.020 0.000 1.272 202 Y HN -0.035 nan 8.280 nan 0.000 0.515 203 T N -0.556 114.022 114.554 0.039 0.000 2.590 203 T HA -0.108 4.242 4.350 -0.000 0.000 0.257 203 T C 1.984 176.666 174.700 -0.031 0.000 1.080 203 T CA 1.669 63.733 62.100 -0.060 0.000 1.180 203 T CB -0.515 68.237 68.868 -0.192 0.000 0.865 203 T HN 0.556 nan 8.240 nan 0.000 0.403 204 G N 1.473 110.244 108.800 -0.048 0.000 3.318 204 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.230 204 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.230 204 G C 1.286 176.164 174.900 -0.036 0.000 1.317 204 G CA -0.206 44.870 45.100 -0.040 0.000 1.197 204 G HN 0.200 nan 8.290 nan 0.000 0.514 205 R N -0.049 120.435 120.500 -0.028 0.000 2.246 205 R HA 0.118 4.458 4.340 -0.000 0.000 0.199 205 R C 1.698 177.989 176.300 -0.016 0.000 0.984 205 R CA 0.772 56.849 56.100 -0.037 0.000 1.015 205 R CB 0.288 30.561 30.300 -0.045 0.000 0.930 205 R HN 0.485 nan 8.270 nan 0.000 0.475 206 G N 0.104 108.905 108.800 0.002 0.000 2.173 206 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.142 206 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.142 206 G C -0.256 174.660 174.900 0.026 0.000 1.019 206 G CA -0.589 44.517 45.100 0.009 0.000 0.699 206 G HN 0.122 nan 8.290 nan 0.000 0.495 207 L N 1.276 122.524 121.223 0.042 0.000 2.370 207 L HA 0.655 4.995 4.340 -0.000 0.000 0.266 207 L C 0.354 177.276 176.870 0.087 0.000 1.002 207 L CA -0.878 53.999 54.840 0.062 0.000 0.818 207 L CB 2.128 44.231 42.059 0.075 0.000 1.325 207 L HN 0.122 nan 8.230 nan 0.000 0.418 208 S N 1.684 117.440 115.700 0.094 0.000 2.564 208 S HA 0.093 4.563 4.470 -0.000 0.000 0.278 208 S C 0.905 175.629 174.600 0.208 0.000 1.333 208 S CA -0.274 58.002 58.200 0.127 0.000 1.048 208 S CB 0.629 63.887 63.200 0.096 0.000 0.900 208 S HN 0.579 nan 8.310 nan 0.000 0.505 209 F N 2.029 121.999 119.950 0.033 0.000 2.120 209 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 209 F C 1.715 177.541 175.800 0.043 0.000 1.095 209 F CA 1.274 59.296 58.000 0.038 0.000 1.249 209 F CB -0.017 39.005 39.000 0.036 0.000 0.995 209 F HN 0.525 nan 8.300 nan 0.000 0.480 210 L N 0.070 121.331 121.223 0.065 0.000 2.056 210 L HA -0.250 4.090 4.340 -0.000 0.000 0.207 210 L C 1.955 178.830 176.870 0.008 0.000 1.078 210 L CA 1.363 56.168 54.840 -0.057 0.000 0.749 210 L CB -0.689 41.356 42.059 -0.024 0.000 0.901 210 L HN 0.112 nan 8.230 nan 0.000 0.433 211 D N 0.085 120.520 120.400 0.059 0.000 2.097 211 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 211 D C 2.340 178.683 176.300 0.071 0.000 0.989 211 D CA 1.171 55.206 54.000 0.059 0.000 0.827 211 D CB -0.367 40.472 40.800 0.065 0.000 0.966 211 D HN 0.235 nan 8.370 nan 0.000 0.456 212 L N 0.281 121.574 121.223 0.117 0.000 2.017 212 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 212 L C 2.490 179.417 176.870 0.094 0.000 1.073 212 L CA 0.866 55.789 54.840 0.139 0.000 0.745 212 L CB -0.387 41.814 42.059 0.237 0.000 0.894 212 L HN -0.001 nan 8.230 nan 0.000 0.432 213 I N -1.070 119.534 120.570 0.058 0.000 2.226 213 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 213 I C 2.714 178.819 176.117 -0.020 0.000 1.100 213 I CA 0.997 62.276 61.300 -0.036 0.000 1.374 213 I CB -0.394 37.490 38.000 -0.192 0.000 1.057 213 I HN 0.304 nan 8.210 nan 0.000 0.413 214 Q N 0.613 120.415 119.800 0.004 0.000 2.050 214 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 214 Q C 2.210 178.227 176.000 0.029 0.000 0.980 214 Q CA 1.507 57.323 55.803 0.022 0.000 0.840 214 Q CB -0.322 28.433 28.738 0.028 0.000 0.898 214 Q HN 0.482 nan 8.270 nan 0.000 0.424 215 E N -0.554 119.668 120.200 0.036 0.000 2.077 215 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 215 E C 1.977 178.598 176.600 0.035 0.000 0.989 215 E CA 1.160 57.584 56.400 0.040 0.000 0.800 215 E CB -0.512 29.216 29.700 0.046 0.000 0.746 215 E HN 0.476 nan 8.360 nan 0.000 0.452 216 G N 1.354 110.165 108.800 0.019 0.000 2.442 216 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 216 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 216 G C 1.540 176.449 174.900 0.016 0.000 1.141 216 G CA 0.986 46.087 45.100 0.001 0.000 0.763 216 G HN 0.230 nan 8.290 nan 0.000 0.554 217 N N 0.271 118.975 118.700 0.007 0.000 2.043 217 N HA -0.134 4.606 4.740 -0.000 0.000 0.193 217 N C 2.141 177.680 175.510 0.048 0.000 1.037 217 N CA 1.581 54.639 53.050 0.012 0.000 0.851 217 N CB -0.401 38.094 38.487 0.013 0.000 1.027 217 N HN 0.507 nan 8.380 nan 0.000 0.422 218 Q N -0.013 119.820 119.800 0.056 0.000 2.197 218 Q HA -0.094 4.246 4.340 -0.000 0.000 0.207 218 Q C 1.877 177.942 176.000 0.108 0.000 0.984 218 Q CA 1.898 57.746 55.803 0.075 0.000 0.869 218 Q CB -0.496 28.283 28.738 0.068 0.000 0.906 218 Q HN 0.414 nan 8.270 nan 0.000 0.426 219 G N 0.787 109.653 108.800 0.111 0.000 2.402 219 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 219 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 219 G C 1.327 176.351 174.900 0.207 0.000 1.162 219 G CA 0.721 45.922 45.100 0.168 0.000 0.777 219 G HN 0.423 nan 8.290 nan 0.000 0.539 220 L N 0.821 122.140 121.223 0.159 0.000 2.083 220 L HA 0.032 4.372 4.340 -0.000 0.000 0.209 220 L C 2.642 179.634 176.870 0.203 0.000 1.083 220 L CA 1.373 56.334 54.840 0.202 0.000 0.752 220 L CB -0.248 41.895 42.059 0.141 0.000 0.899 220 L HN 0.298 nan 8.230 nan 0.000 0.433 221 I N -0.936 119.718 120.570 0.139 0.000 2.286 221 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 221 I C 2.716 178.895 176.117 0.104 0.000 1.115 221 I CA 1.289 62.661 61.300 0.119 0.000 1.392 221 I CB -0.641 37.412 38.000 0.089 0.000 1.065 221 I HN 0.272 nan 8.210 nan 0.000 0.418 222 R N 1.307 121.876 120.500 0.115 0.000 2.091 222 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 222 R C 2.481 178.645 176.300 -0.227 0.000 1.136 222 R CA 1.667 57.820 56.100 0.088 0.000 0.959 222 R CB -0.277 30.222 30.300 0.332 0.000 0.856 222 R HN 0.410 nan 8.270 nan 0.000 0.437 223 A N 0.286 122.951 122.820 -0.259 0.000 1.883 223 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 223 A C 2.243 179.660 177.584 -0.278 0.000 1.186 223 A CA 1.793 53.407 52.037 -0.706 0.000 0.624 223 A CB -0.699 18.064 19.000 -0.395 0.000 0.822 223 A HN 0.224 nan 8.150 nan 0.000 0.444 224 V N 0.324 120.326 119.914 0.146 0.000 2.370 224 V HA -0.330 3.790 4.120 -0.000 0.000 0.252 224 V C 2.480 178.656 176.094 0.138 0.000 1.068 224 V CA 2.434 64.939 62.300 0.341 0.000 1.061 224 V CB -0.904 31.109 31.823 0.318 0.000 0.656 224 V HN 0.787 nan 8.190 nan 0.000 0.455 225 E N 0.204 120.410 120.200 0.010 0.000 2.106 225 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 225 E C 1.954 178.528 176.600 -0.042 0.000 0.984 225 E CA 0.979 57.374 56.400 -0.009 0.000 0.806 225 E CB 0.101 29.789 29.700 -0.021 0.000 0.750 225 E HN 0.566 nan 8.360 nan 0.000 0.458 226 K N -0.029 120.296 120.400 -0.125 0.000 2.354 226 K HA 0.026 4.346 4.320 -0.000 0.000 0.194 226 K C 0.359 176.926 176.600 -0.055 0.000 1.038 226 K CA -0.309 55.938 56.287 -0.067 0.000 1.052 226 K CB 0.162 32.603 32.500 -0.098 0.000 0.861 226 K HN 0.044 nan 8.250 nan 0.000 0.535 227 F N 3.791 123.582 119.950 -0.266 0.000 2.541 227 F HA 0.007 4.534 4.527 0.000 0.000 0.378 227 F C -0.265 175.333 175.800 -0.338 0.000 1.068 227 F CA -0.690 56.984 58.000 -0.544 0.000 1.199 227 F CB 0.289 38.940 39.000 -0.582 0.000 1.091 227 F HN -0.085 nan 8.300 nan 0.000 0.555 228 E N 6.746 126.346 120.200 -1.000 0.000 2.014 228 E HA 0.066 4.416 4.350 -0.000 0.000 0.275 228 E C 0.108 175.794 176.600 -1.523 0.000 0.997 228 E CA -0.236 55.586 56.400 -0.965 0.000 0.804 228 E CB 0.068 29.457 29.700 -0.518 0.000 1.090 228 E HN 0.710 nan 8.360 nan 0.000 0.401 229 Y N 2.568 121.988 120.300 -1.467 0.000 2.497 229 Y HA -0.068 4.482 4.550 -0.000 0.000 0.292 229 Y C 1.370 176.942 175.900 -0.546 0.000 1.137 229 Y CA 0.721 58.166 58.100 -1.091 0.000 1.285 229 Y CB -0.027 38.103 38.460 -0.551 0.000 0.991 229 Y HN 0.208 nan 8.280 nan 0.000 0.556 230 K N 1.062 120.918 120.400 -0.906 0.000 2.063 230 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 230 K C 0.446 176.857 176.600 -0.315 0.000 1.048 230 K CA 1.410 57.345 56.287 -0.586 0.000 0.928 230 K CB -0.132 32.047 32.500 -0.536 0.000 0.713 230 K HN 0.328 nan 8.250 nan 0.000 0.442 231 R N 1.500 121.792 120.500 -0.348 0.000 2.272 231 R HA 0.083 4.423 4.340 -0.000 0.000 0.334 231 R C 0.719 176.891 176.300 -0.212 0.000 1.117 231 R CA -0.292 55.721 56.100 -0.146 0.000 0.966 231 R CB 0.576 30.911 30.300 0.059 0.000 1.049 231 R HN 0.012 nan 8.270 nan 0.000 0.477 232 R N 3.214 123.705 120.500 -0.015 0.000 2.208 232 R HA -0.214 4.126 4.340 -0.000 0.000 0.262 232 R C 0.147 176.510 176.300 0.105 0.000 1.166 232 R CA 1.474 57.605 56.100 0.052 0.000 0.987 232 R CB -0.715 29.642 30.300 0.095 0.000 0.887 232 R HN 0.574 nan 8.270 nan 0.000 0.459 233 F N 0.887 120.925 119.950 0.146 0.000 2.642 233 F HA 0.047 4.574 4.527 -0.000 0.000 0.371 233 F C 0.313 176.188 175.800 0.126 0.000 1.120 233 F CA -1.049 57.025 58.000 0.123 0.000 1.331 233 F CB 0.086 39.139 39.000 0.088 0.000 1.044 233 F HN -0.078 nan 8.300 nan 0.000 0.594 234 K N 3.252 123.759 120.400 0.178 0.000 2.098 234 K HA 0.295 4.615 4.320 -0.000 0.000 0.257 234 K C 0.230 176.755 176.600 -0.125 0.000 0.999 234 K CA -0.538 55.739 56.287 -0.016 0.000 0.924 234 K CB 0.524 33.065 32.500 0.069 0.000 1.028 234 K HN 0.697 nan 8.250 nan 0.000 0.466 235 F N 0.872 120.513 119.950 -0.516 0.000 2.236 235 F HA -0.316 4.211 4.527 -0.000 0.000 0.302 235 F C 2.420 178.180 175.800 -0.066 0.000 1.073 235 F CA 1.758 59.501 58.000 -0.428 0.000 1.336 235 F CB -0.024 38.772 39.000 -0.340 0.000 1.040 235 F HN 0.862 nan 8.300 nan 0.000 0.507 236 S N -0.451 115.388 115.700 0.232 0.000 2.378 236 S HA -0.273 4.197 4.470 -0.000 0.000 0.221 236 S C 2.069 176.789 174.600 0.201 0.000 1.037 236 S CA 2.453 60.772 58.200 0.198 0.000 1.069 236 S CB -0.809 62.465 63.200 0.124 0.000 1.006 236 S HN 0.456 nan 8.310 nan 0.000 0.423 237 T N 0.261 114.926 114.554 0.184 0.000 2.849 237 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 237 T C 1.467 176.316 174.700 0.248 0.000 1.066 237 T CA 1.538 63.748 62.100 0.183 0.000 1.130 237 T CB -0.460 68.498 68.868 0.149 0.000 0.864 237 T HN 0.546 nan 8.240 nan 0.000 0.481 238 Y N 1.783 122.140 120.300 0.096 0.000 2.184 238 Y HA 0.145 4.695 4.550 0.000 0.000 0.290 238 Y C 2.536 178.559 175.900 0.204 0.000 1.129 238 Y CA 0.540 58.698 58.100 0.097 0.000 1.144 238 Y CB -0.835 37.536 38.460 -0.148 0.000 0.995 238 Y HN 0.174 nan 8.280 nan 0.000 0.513 239 A N -0.814 122.104 122.820 0.163 0.000 1.933 239 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 239 A C 2.222 179.936 177.584 0.216 0.000 1.175 239 A CA 2.244 54.423 52.037 0.237 0.000 0.628 239 A CB -1.326 17.951 19.000 0.463 0.000 0.814 239 A HN 0.497 nan 8.150 nan 0.000 0.444 240 T N -1.472 113.195 114.554 0.188 0.000 2.597 240 T HA -0.270 4.080 4.350 -0.000 0.000 0.267 240 T C 1.460 176.228 174.700 0.113 0.000 1.053 240 T CA 1.754 63.926 62.100 0.121 0.000 1.165 240 T CB -0.417 68.522 68.868 0.118 0.000 0.863 240 T HN 0.726 nan 8.240 nan 0.000 0.427 241 W N 0.297 121.582 121.300 -0.025 0.000 2.329 241 W HA -0.125 4.535 4.660 0.000 0.000 0.324 241 W C 1.843 178.256 176.519 -0.176 0.000 1.222 241 W CA 1.030 58.300 57.345 -0.127 0.000 1.270 241 W CB -0.591 28.754 29.460 -0.192 0.000 1.167 241 W HN 0.272 nan 8.180 nan 0.000 0.467 242 W N 0.071 121.509 121.300 0.230 0.000 2.389 242 W HA -0.153 4.507 4.660 -0.000 0.000 0.267 242 W C 2.031 178.546 176.519 -0.007 0.000 1.219 242 W CA 1.133 58.549 57.345 0.117 0.000 1.189 242 W CB -0.721 28.702 29.460 -0.061 0.000 1.129 242 W HN -0.063 nan 8.180 nan 0.000 0.581 243 I N -0.666 119.990 120.570 0.143 0.000 2.385 243 I HA -0.155 4.015 4.170 -0.000 0.000 0.244 243 I C 2.545 178.599 176.117 -0.105 0.000 1.089 243 I CA 0.583 61.902 61.300 0.031 0.000 1.410 243 I CB -0.417 37.592 38.000 0.016 0.000 1.117 243 I HN -0.255 nan 8.210 nan 0.000 0.429 244 R N 0.640 121.023 120.500 -0.195 0.000 2.139 244 R HA -0.212 4.128 4.340 -0.000 0.000 0.243 244 R C 2.152 178.309 176.300 -0.237 0.000 1.145 244 R CA 1.371 57.306 56.100 -0.276 0.000 0.976 244 R CB -0.506 29.622 30.300 -0.287 0.000 0.866 244 R HN 0.378 nan 8.270 nan 0.000 0.449 245 Q N 0.043 119.619 119.800 -0.372 0.000 2.049 245 Q HA 0.044 4.384 4.340 -0.000 0.000 0.198 245 Q C 2.102 178.004 176.000 -0.164 0.000 0.971 245 Q CA 1.869 57.436 55.803 -0.393 0.000 0.833 245 Q CB -0.461 27.903 28.738 -0.623 0.000 0.896 245 Q HN 0.339 nan 8.270 nan 0.000 0.434 246 A N 0.315 123.085 122.820 -0.083 0.000 1.908 246 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 246 A C 2.076 179.663 177.584 0.005 0.000 1.181 246 A CA 1.556 53.590 52.037 -0.004 0.000 0.627 246 A CB -0.819 18.208 19.000 0.045 0.000 0.818 246 A HN 0.386 nan 8.150 nan 0.000 0.445 247 I N -0.252 120.319 120.570 0.000 0.000 2.133 247 I HA -0.260 3.910 4.170 -0.000 0.000 0.238 247 I C 2.205 178.387 176.117 0.109 0.000 1.074 247 I CA 1.338 62.674 61.300 0.059 0.000 1.342 247 I CB -0.684 37.336 38.000 0.033 0.000 1.053 247 I HN 0.310 nan 8.210 nan 0.000 0.404 248 N N 0.948 119.724 118.700 0.127 0.000 2.137 248 N HA -0.248 4.492 4.740 -0.000 0.000 0.190 248 N C 1.926 177.443 175.510 0.011 0.000 1.017 248 N CA 1.499 54.591 53.050 0.070 0.000 0.859 248 N CB -0.437 38.062 38.487 0.021 0.000 1.002 248 N HN 0.360 nan 8.380 nan 0.000 0.428 249 R N 1.050 121.548 120.500 -0.003 0.000 2.070 249 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 249 R C 2.200 178.508 176.300 0.014 0.000 1.138 249 R CA 1.746 57.844 56.100 -0.004 0.000 0.936 249 R CB -0.529 29.767 30.300 -0.006 0.000 0.839 249 R HN 0.132 nan 8.270 nan 0.000 0.429 250 A N 1.086 123.923 122.820 0.027 0.000 1.892 250 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 250 A C 2.290 179.894 177.584 0.033 0.000 1.188 250 A CA 1.954 54.012 52.037 0.035 0.000 0.631 250 A CB -0.783 18.244 19.000 0.046 0.000 0.822 250 A HN 0.469 nan 8.150 nan 0.000 0.447 251 I N -0.555 120.038 120.570 0.038 0.000 2.335 251 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 251 I C 2.768 178.889 176.117 0.007 0.000 1.129 251 I CA 1.153 62.468 61.300 0.026 0.000 1.402 251 I CB -0.276 37.735 38.000 0.019 0.000 1.069 251 I HN 0.384 nan 8.210 nan 0.000 0.424 252 A N 0.021 122.843 122.820 0.003 0.000 2.072 252 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 252 A C 1.691 179.280 177.584 0.008 0.000 1.156 252 A CA 1.152 53.188 52.037 -0.001 0.000 0.701 252 A CB -0.190 18.806 19.000 -0.007 0.000 0.816 252 A HN 0.312 nan 8.150 nan 0.000 0.458 253 D N -0.753 119.655 120.400 0.013 0.000 2.277 253 D HA 0.018 4.658 4.640 -0.000 0.000 0.209 253 D C 1.862 178.172 176.300 0.018 0.000 0.970 253 D CA 0.929 54.939 54.000 0.017 0.000 0.874 253 D CB -0.103 40.709 40.800 0.019 0.000 0.982 253 D HN 0.577 nan 8.370 nan 0.000 0.504 254 Q N -0.015 119.797 119.800 0.020 0.000 2.391 254 Q HA 0.341 4.681 4.340 -0.000 0.000 0.243 254 Q C 1.988 177.999 176.000 0.018 0.000 0.874 254 Q CA 0.373 56.188 55.803 0.020 0.000 0.950 254 Q CB 0.426 29.179 28.738 0.025 0.000 1.103 254 Q HN 0.116 nan 8.270 nan 0.000 0.544 255 A N 1.584 124.414 122.820 0.017 0.000 1.997 255 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 255 A C 1.052 178.643 177.584 0.010 0.000 1.172 255 A CA 1.249 53.294 52.037 0.013 0.000 0.645 255 A CB -0.146 18.858 19.000 0.007 0.000 0.813 255 A HN 0.152 nan 8.150 nan 0.000 0.454 256 R N -2.823 117.683 120.500 0.010 0.000 2.856 256 R HA 0.493 4.833 4.340 -0.000 0.000 0.258 256 R C 0.736 177.042 176.300 0.010 0.000 1.066 256 R CA -0.021 56.084 56.100 0.009 0.000 1.045 256 R CB 0.698 31.003 30.300 0.009 0.000 1.178 256 R HN 0.096 nan 8.270 nan 0.000 0.499 257 T N 0.425 114.984 114.554 0.009 0.000 2.978 257 T HA 0.132 4.482 4.350 -0.000 0.000 0.262 257 T C 0.736 175.442 174.700 0.010 0.000 1.063 257 T CA 0.799 62.904 62.100 0.008 0.000 1.140 257 T CB 0.177 69.049 68.868 0.007 0.000 0.886 257 T HN 0.201 nan 8.240 nan 0.000 0.470 258 I N 2.154 122.731 120.570 0.011 0.000 2.354 258 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 258 I C 0.234 176.359 176.117 0.013 0.000 0.989 258 I CA -1.363 59.944 61.300 0.012 0.000 1.188 258 I CB 1.088 39.096 38.000 0.013 0.000 1.342 258 I HN -0.063 nan 8.210 nan 0.000 0.457 259 R N 5.617 126.125 120.500 0.013 0.000 2.570 259 R HA 0.424 4.764 4.340 -0.000 0.000 0.277 259 R C -0.928 175.383 176.300 0.017 0.000 1.039 259 R CA 0.539 56.648 56.100 0.015 0.000 1.065 259 R CB 0.156 30.464 30.300 0.014 0.000 0.964 259 R HN 0.611 nan 8.270 nan 0.000 0.428 260 I N 6.738 127.320 120.570 0.020 0.000 2.534 260 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 260 I C -2.134 174.003 176.117 0.033 0.000 1.094 260 I CA -2.391 58.926 61.300 0.028 0.000 1.055 260 I CB 2.399 40.417 38.000 0.029 0.000 1.225 260 I HN 0.557 nan 8.210 nan 0.000 0.435 261 P HA 0.006 nan 4.420 nan 0.000 0.266 261 P C 1.093 178.433 177.300 0.066 0.000 1.193 261 P CA -0.278 62.852 63.100 0.049 0.000 0.770 261 P CB 0.649 32.379 31.700 0.049 0.000 0.836 262 V N 1.170 121.118 119.914 0.056 0.000 2.370 262 V HA -0.328 3.792 4.120 -0.000 0.000 0.252 262 V C 2.204 178.338 176.094 0.067 0.000 1.068 262 V CA 2.203 64.530 62.300 0.044 0.000 1.061 262 V CB -1.540 30.302 31.823 0.030 0.000 0.656 262 V HN 0.750 nan 8.190 nan 0.000 0.455 263 H N 0.002 119.077 119.070 0.009 0.000 2.290 263 H HA -0.158 4.398 4.556 -0.000 0.000 0.298 263 H C 2.315 177.663 175.328 0.033 0.000 1.087 263 H CA 2.247 58.307 56.048 0.020 0.000 1.291 263 H CB -0.108 29.666 29.762 0.019 0.000 1.369 263 H HN 0.253 nan 8.280 nan 0.000 0.492 264 M N 0.504 120.242 119.600 0.231 0.000 2.202 264 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 264 M C 2.598 178.933 176.300 0.059 0.000 1.063 264 M CA 0.635 56.032 55.300 0.163 0.000 1.097 264 M CB -0.721 31.957 32.600 0.130 0.000 1.382 264 M HN 0.136 nan 8.290 nan 0.000 0.413 265 V N 0.175 120.106 119.914 0.030 0.000 2.229 265 V HA -0.238 3.882 4.120 -0.000 0.000 0.243 265 V C 2.196 178.267 176.094 -0.038 0.000 1.042 265 V CA 1.909 64.206 62.300 -0.004 0.000 1.000 265 V CB -0.885 30.932 31.823 -0.009 0.000 0.637 265 V HN 0.306 nan 8.190 nan 0.000 0.446 266 E N 0.354 120.515 120.200 -0.065 0.000 2.130 266 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 266 E C 2.276 178.817 176.600 -0.100 0.000 0.998 266 E CA 1.939 58.284 56.400 -0.093 0.000 0.806 266 E CB -0.728 28.904 29.700 -0.114 0.000 0.738 266 E HN 0.582 nan 8.360 nan 0.000 0.459 267 T N 0.492 114.982 114.554 -0.107 0.000 2.665 267 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 267 T C 1.873 176.556 174.700 -0.029 0.000 1.035 267 T CA 1.405 63.482 62.100 -0.038 0.000 1.151 267 T CB -0.321 68.588 68.868 0.069 0.000 0.862 267 T HN 0.123 nan 8.240 nan 0.000 0.438 268 I N 1.203 121.765 120.570 -0.013 0.000 2.286 268 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 268 I C 2.552 178.631 176.117 -0.064 0.000 1.115 268 I CA 0.852 62.138 61.300 -0.025 0.000 1.392 268 I CB -0.345 37.652 38.000 -0.004 0.000 1.065 268 I HN 0.218 nan 8.210 nan 0.000 0.418 269 N N 0.925 119.582 118.700 -0.072 0.000 2.084 269 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 269 N C 1.843 177.290 175.510 -0.105 0.000 1.030 269 N CA 1.159 54.158 53.050 -0.085 0.000 0.849 269 N CB -0.113 38.321 38.487 -0.089 0.000 1.012 269 N HN 0.272 nan 8.380 nan 0.000 0.423 270 K N 1.329 121.657 120.400 -0.120 0.000 2.032 270 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 270 K C 2.297 178.777 176.600 -0.201 0.000 1.048 270 K CA 0.653 56.849 56.287 -0.153 0.000 0.927 270 K CB -0.781 31.621 32.500 -0.163 0.000 0.712 270 K HN 0.210 nan 8.250 nan 0.000 0.441 271 L N 0.714 121.797 121.223 -0.233 0.000 2.012 271 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 271 L C 2.742 179.515 176.870 -0.162 0.000 1.073 271 L CA 1.319 55.999 54.840 -0.267 0.000 0.748 271 L CB -0.506 41.420 42.059 -0.221 0.000 0.891 271 L HN 0.151 nan 8.230 nan 0.000 0.431 272 S N -0.504 115.128 115.700 -0.114 0.000 2.348 272 S HA -0.184 4.286 4.470 -0.000 0.000 0.221 272 S C 2.088 176.637 174.600 -0.085 0.000 1.033 272 S CA 1.352 59.503 58.200 -0.081 0.000 1.010 272 S CB -0.086 63.074 63.200 -0.067 0.000 0.891 272 S HN 0.300 nan 8.310 nan 0.000 0.442 273 R N 0.293 120.736 120.500 -0.094 0.000 2.103 273 R HA -0.082 4.258 4.340 -0.000 0.000 0.242 273 R C 2.471 178.717 176.300 -0.090 0.000 1.142 273 R CA 2.038 58.086 56.100 -0.087 0.000 0.960 273 R CB -1.089 29.157 30.300 -0.091 0.000 0.858 273 R HN 0.367 nan 8.270 nan 0.000 0.439 274 T N 0.778 115.262 114.554 -0.116 0.000 2.708 274 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 274 T C 1.990 176.635 174.700 -0.092 0.000 1.037 274 T CA 1.477 63.506 62.100 -0.120 0.000 1.146 274 T CB -0.342 68.416 68.868 -0.183 0.000 0.865 274 T HN 0.431 nan 8.240 nan 0.000 0.435 275 A N 1.702 124.470 122.820 -0.086 0.000 2.019 275 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 275 A C 2.388 179.942 177.584 -0.051 0.000 1.164 275 A CA 1.038 53.039 52.037 -0.060 0.000 0.644 275 A CB -0.336 18.636 19.000 -0.046 0.000 0.805 275 A HN 0.219 nan 8.150 nan 0.000 0.449 276 R N -0.769 119.698 120.500 -0.055 0.000 2.062 276 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 276 R C 2.087 178.361 176.300 -0.044 0.000 1.136 276 R CA 1.195 57.266 56.100 -0.047 0.000 0.948 276 R CB -0.643 29.627 30.300 -0.050 0.000 0.845 276 R HN 0.502 nan 8.270 nan 0.000 0.430 277 Q N 0.745 120.516 119.800 -0.049 0.000 2.226 277 Q HA -0.003 4.337 4.340 -0.000 0.000 0.204 277 Q C 2.151 178.127 176.000 -0.040 0.000 0.975 277 Q CA 0.981 56.758 55.803 -0.043 0.000 0.866 277 Q CB -0.028 28.682 28.738 -0.047 0.000 0.915 277 Q HN 0.366 nan 8.270 nan 0.000 0.440 278 L N -0.247 120.951 121.223 -0.043 0.000 2.341 278 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 278 L C 2.234 179.082 176.870 -0.036 0.000 1.115 278 L CA 0.493 55.310 54.840 -0.039 0.000 0.820 278 L CB -0.159 41.874 42.059 -0.042 0.000 0.944 278 L HN 0.144 nan 8.230 nan 0.000 0.452 279 Q N 0.423 120.201 119.800 -0.036 0.000 2.245 279 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 279 Q C 2.152 178.134 176.000 -0.029 0.000 0.955 279 Q CA 1.143 56.926 55.803 -0.033 0.000 0.870 279 Q CB -0.115 28.604 28.738 -0.033 0.000 0.945 279 Q HN 0.341 nan 8.270 nan 0.000 0.461 280 Q N -0.178 119.605 119.800 -0.029 0.000 2.133 280 Q HA -0.264 4.076 4.340 -0.000 0.000 0.208 280 Q C 1.042 177.028 176.000 -0.023 0.000 0.991 280 Q CA 2.163 57.950 55.803 -0.026 0.000 0.867 280 Q CB 0.161 28.883 28.738 -0.027 0.000 0.911 280 Q HN 0.424 nan 8.270 nan 0.000 0.417 281 E N -1.219 118.967 120.200 -0.023 0.000 2.414 281 E HA 0.114 4.464 4.350 -0.000 0.000 0.208 281 E C 1.945 178.533 176.600 -0.021 0.000 0.820 281 E CA 0.088 56.475 56.400 -0.020 0.000 1.143 281 E CB -0.083 29.606 29.700 -0.019 0.000 1.150 281 E HN 0.302 nan 8.360 nan 0.000 0.540 282 L N -0.081 121.128 121.223 -0.023 0.000 2.046 282 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 282 L C 1.813 178.669 176.870 -0.023 0.000 1.077 282 L CA 1.428 56.254 54.840 -0.024 0.000 0.747 282 L CB -0.409 41.633 42.059 -0.028 0.000 0.896 282 L HN 0.436 nan 8.230 nan 0.000 0.432 283 G N -0.400 108.385 108.800 -0.025 0.000 2.159 283 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.256 283 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.256 283 G C 0.243 175.126 174.900 -0.027 0.000 0.977 283 G CA -0.131 44.954 45.100 -0.024 0.000 0.652 283 G HN 0.316 nan 8.290 nan 0.000 0.531 284 R N 0.690 121.170 120.500 -0.032 0.000 2.422 284 R HA 0.302 4.642 4.340 -0.000 0.000 0.307 284 R C -0.513 175.758 176.300 -0.048 0.000 1.004 284 R CA -0.741 55.336 56.100 -0.040 0.000 0.882 284 R CB 1.165 31.441 30.300 -0.040 0.000 1.164 284 R HN 0.455 nan 8.270 nan 0.000 0.489 285 E N 4.183 124.352 120.200 -0.052 0.000 2.562 285 E HA 0.002 4.352 4.350 -0.000 0.000 0.241 285 E C -2.053 174.496 176.600 -0.085 0.000 1.136 285 E CA -1.125 55.239 56.400 -0.061 0.000 0.952 285 E CB -0.214 29.450 29.700 -0.061 0.000 0.975 285 E HN 0.161 nan 8.360 nan 0.000 0.494 286 P HA -0.216 nan 4.420 nan 0.000 0.264 286 P C -0.083 177.130 177.300 -0.145 0.000 1.139 286 P CA 0.654 63.706 63.100 -0.081 0.000 0.754 286 P CB 0.398 32.066 31.700 -0.053 0.000 0.737 287 T N 2.480 116.951 114.554 -0.138 0.000 2.860 287 T HA 0.089 4.439 4.350 -0.000 0.000 0.299 287 T C 0.549 175.157 174.700 -0.154 0.000 1.045 287 T CA -0.265 61.705 62.100 -0.217 0.000 1.071 287 T CB 0.138 68.936 68.868 -0.116 0.000 0.985 287 T HN 0.199 nan 8.240 nan 0.000 0.537 288 Y N 1.347 121.657 120.300 0.018 0.000 2.715 288 Y HA 0.117 4.667 4.550 -0.000 0.000 0.332 288 Y C 2.013 177.937 175.900 0.039 0.000 1.213 288 Y CA 0.066 58.184 58.100 0.030 0.000 1.304 288 Y CB -0.841 37.649 38.460 0.050 0.000 1.041 288 Y HN 0.725 nan 8.280 nan 0.000 0.502 289 E N 0.396 120.665 120.200 0.114 0.000 2.057 289 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 289 E C 1.734 178.374 176.600 0.067 0.000 0.969 289 E CA 0.855 57.308 56.400 0.088 0.000 0.812 289 E CB 0.241 29.969 29.700 0.047 0.000 0.777 289 E HN 0.306 nan 8.360 nan 0.000 0.455 290 E N 0.673 120.893 120.200 0.033 0.000 2.038 290 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 290 E C 2.028 178.632 176.600 0.007 0.000 1.000 290 E CA 1.223 57.630 56.400 0.011 0.000 0.803 290 E CB -0.389 29.304 29.700 -0.011 0.000 0.750 290 E HN 0.302 nan 8.360 nan 0.000 0.448 291 I N 0.599 121.177 120.570 0.012 0.000 2.185 291 I HA -0.345 3.825 4.170 -0.000 0.000 0.246 291 I C 1.996 178.084 176.117 -0.048 0.000 1.088 291 I CA 1.905 63.184 61.300 -0.036 0.000 1.347 291 I CB -0.404 37.604 38.000 0.013 0.000 1.041 291 I HN 0.115 nan 8.210 nan 0.000 0.415 292 A N -0.021 122.850 122.820 0.085 0.000 1.877 292 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 292 A C 2.143 179.811 177.584 0.140 0.000 1.186 292 A CA 2.006 54.163 52.037 0.200 0.000 0.620 292 A CB -0.895 18.244 19.000 0.230 0.000 0.822 292 A HN 0.631 nan 8.150 nan 0.000 0.443 293 E N -0.139 120.109 120.200 0.079 0.000 2.005 293 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 293 E C 2.376 178.987 176.600 0.019 0.000 1.010 293 E CA 1.098 57.529 56.400 0.053 0.000 0.825 293 E CB -0.442 29.277 29.700 0.032 0.000 0.769 293 E HN 0.559 nan 8.360 nan 0.000 0.456 294 A N 1.499 124.308 122.820 -0.018 0.000 1.958 294 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 294 A C 2.203 179.735 177.584 -0.086 0.000 1.178 294 A CA 1.646 53.653 52.037 -0.049 0.000 0.642 294 A CB -0.520 18.441 19.000 -0.066 0.000 0.816 294 A HN 0.205 nan 8.150 nan 0.000 0.453 295 M N -1.626 117.879 119.600 -0.157 0.000 2.059 295 M HA 0.047 4.527 4.480 -0.000 0.000 0.259 295 M C 1.344 177.595 176.300 -0.082 0.000 1.072 295 M CA 2.086 57.211 55.300 -0.291 0.000 1.117 295 M CB -0.913 31.194 32.600 -0.821 0.000 1.320 295 M HN 0.593 nan 8.290 nan 0.000 0.408 296 G N -2.294 106.556 108.800 0.083 0.000 2.441 296 G HA2 0.087 4.047 3.960 -0.000 0.000 0.222 296 G HA3 0.087 4.047 3.960 -0.000 0.000 0.222 296 G C -2.494 172.531 174.900 0.209 0.000 1.254 296 G CA -0.377 44.815 45.100 0.154 0.000 0.959 296 G HN 0.084 nan 8.290 nan 0.000 0.474 297 P HA 0.040 nan 4.420 nan 0.000 0.211 297 P C 1.488 178.844 177.300 0.095 0.000 1.181 297 P CA 2.330 65.497 63.100 0.112 0.000 0.929 297 P CB -0.087 31.666 31.700 0.088 0.000 0.789 298 G N -2.279 106.558 108.800 0.061 0.000 4.125 298 G HA2 0.214 4.174 3.960 -0.000 0.000 0.301 298 G HA3 0.214 4.174 3.960 -0.000 0.000 0.301 298 G C -1.036 173.738 174.900 -0.209 0.000 1.273 298 G CA -0.342 44.713 45.100 -0.075 0.000 1.095 298 G HN 0.115 nan 8.290 nan 0.000 0.582 299 W N 1.263 122.569 121.300 0.010 0.000 2.391 299 W HA 0.508 5.168 4.660 -0.000 0.000 0.311 299 W C -0.090 176.436 176.519 0.012 0.000 1.087 299 W CA -0.560 56.791 57.345 0.010 0.000 1.209 299 W CB 1.471 30.937 29.460 0.011 0.000 1.273 299 W HN 0.411 nan 8.180 nan 0.000 0.482 300 D N 0.474 120.988 120.400 0.190 0.000 2.559 300 D HA 0.613 5.253 4.640 -0.000 0.000 0.250 300 D C 0.724 177.120 176.300 0.161 0.000 1.135 300 D CA -0.641 53.440 54.000 0.135 0.000 0.955 300 D CB 1.147 41.965 40.800 0.030 0.000 1.442 300 D HN 0.270 nan 8.370 nan 0.000 0.471 301 A N 0.651 123.547 122.820 0.127 0.000 1.883 301 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 301 A C 1.971 179.564 177.584 0.014 0.000 1.186 301 A CA 2.459 54.570 52.037 0.123 0.000 0.624 301 A CB -1.042 18.042 19.000 0.140 0.000 0.822 301 A HN 0.763 nan 8.150 nan 0.000 0.444 302 K N -0.444 119.955 120.400 -0.001 0.000 2.103 302 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 302 K C 2.146 178.706 176.600 -0.066 0.000 1.048 302 K CA 1.724 57.983 56.287 -0.046 0.000 0.930 302 K CB -0.268 32.209 32.500 -0.039 0.000 0.716 302 K HN 0.389 nan 8.250 nan 0.000 0.444 303 R N 0.539 121.011 120.500 -0.046 0.000 2.066 303 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 303 R C 2.112 178.501 176.300 0.149 0.000 1.131 303 R CA 1.510 57.567 56.100 -0.072 0.000 0.955 303 R CB -0.133 29.968 30.300 -0.332 0.000 0.851 303 R HN 0.136 nan 8.270 nan 0.000 0.432 304 V N 0.909 120.979 119.914 0.259 0.000 2.358 304 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 304 V C 2.207 178.184 176.094 -0.196 0.000 1.047 304 V CA 2.091 64.501 62.300 0.183 0.000 1.035 304 V CB -0.530 31.386 31.823 0.154 0.000 0.658 304 V HN 0.432 nan 8.190 nan 0.000 0.452 305 E N 0.268 120.161 120.200 -0.512 0.000 2.118 305 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 305 E C 2.162 178.608 176.600 -0.257 0.000 0.992 305 E CA 1.561 57.548 56.400 -0.688 0.000 0.804 305 E CB -0.129 29.209 29.700 -0.603 0.000 0.741 305 E HN 0.527 nan 8.360 nan 0.000 0.458 306 E N -0.233 119.886 120.200 -0.134 0.000 2.028 306 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 306 E C 2.333 178.927 176.600 -0.011 0.000 0.984 306 E CA 1.904 58.270 56.400 -0.056 0.000 0.800 306 E CB -0.635 29.040 29.700 -0.043 0.000 0.758 306 E HN 0.584 nan 8.360 nan 0.000 0.448 307 T N 0.409 114.989 114.554 0.044 0.000 2.665 307 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 307 T C 2.145 176.872 174.700 0.044 0.000 1.035 307 T CA 1.301 63.454 62.100 0.089 0.000 1.151 307 T CB -0.650 68.343 68.868 0.209 0.000 0.862 307 T HN 0.090 nan 8.240 nan 0.000 0.438 308 L N 0.236 121.469 121.223 0.017 0.000 2.362 308 L HA 0.083 4.423 4.340 -0.000 0.000 0.219 308 L C 2.850 179.730 176.870 0.017 0.000 1.134 308 L CA 1.078 55.931 54.840 0.021 0.000 0.807 308 L CB -0.546 41.538 42.059 0.042 0.000 0.927 308 L HN 0.297 nan 8.230 nan 0.000 0.447 309 K N 0.476 120.875 120.400 -0.001 0.000 2.228 309 K HA -0.000 4.320 4.320 -0.000 0.000 0.202 309 K C 1.927 178.536 176.600 0.014 0.000 1.051 309 K CA 0.881 57.172 56.287 0.006 0.000 0.960 309 K CB 0.147 32.642 32.500 -0.008 0.000 0.743 309 K HN 0.300 nan 8.250 nan 0.000 0.458 310 I N -0.125 120.454 120.570 0.016 0.000 3.030 310 I HA -0.050 4.120 4.170 -0.000 0.000 0.270 310 I C 2.136 178.266 176.117 0.022 0.000 1.211 310 I CA 0.253 61.565 61.300 0.020 0.000 1.479 310 I CB 0.017 38.032 38.000 0.025 0.000 1.105 310 I HN 0.019 nan 8.210 nan 0.000 0.447 311 A N 0.371 123.204 122.820 0.022 0.000 1.968 311 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 311 A C 1.304 178.897 177.584 0.015 0.000 1.169 311 A CA 0.538 52.586 52.037 0.018 0.000 0.638 311 A CB -0.409 18.602 19.000 0.017 0.000 0.812 311 A HN 0.407 nan 8.150 nan 0.000 0.446 312 Q N 1.799 121.611 119.800 0.019 0.000 2.271 312 Q HA 0.128 4.468 4.340 -0.000 0.000 0.273 312 Q C -0.423 175.587 176.000 0.016 0.000 1.051 312 Q CA -0.034 55.781 55.803 0.019 0.000 0.901 312 Q CB 0.476 29.229 28.738 0.025 0.000 1.174 312 Q HN 0.565 nan 8.270 nan 0.000 0.385 313 E N 3.892 124.099 120.200 0.012 0.000 2.391 313 E HA 0.182 4.532 4.350 -0.000 0.000 0.255 313 E C -1.871 174.737 176.600 0.014 0.000 1.187 313 E CA -1.394 55.013 56.400 0.011 0.000 0.941 313 E CB -0.320 29.383 29.700 0.006 0.000 1.010 313 E HN 0.430 nan 8.360 nan 0.000 0.458 314 P HA 0.106 nan 4.420 nan 0.000 0.288 314 P C -0.171 177.139 177.300 0.016 0.000 1.291 314 P CA -0.303 62.809 63.100 0.020 0.000 0.766 314 P CB 0.486 32.197 31.700 0.019 0.000 1.242 315 V N -0.919 119.010 119.914 0.024 0.000 3.103 315 V HA 0.303 4.423 4.120 -0.000 0.000 0.318 315 V C 0.031 176.131 176.094 0.010 0.000 1.114 315 V CA -0.603 61.702 62.300 0.008 0.000 1.020 315 V CB 1.913 33.750 31.823 0.022 0.000 1.085 315 V HN 0.628 nan 8.190 nan 0.000 0.446 316 S N 1.655 117.341 115.700 -0.023 0.000 2.422 316 S HA 0.374 4.844 4.470 -0.000 0.000 0.298 316 S C 0.827 175.447 174.600 0.033 0.000 1.118 316 S CA -0.457 57.733 58.200 -0.017 0.000 1.083 316 S CB 0.863 64.037 63.200 -0.042 0.000 0.971 316 S HN 0.684 nan 8.310 nan 0.000 0.478 317 L N 0.982 122.238 121.223 0.055 0.000 2.189 317 L HA -0.072 4.268 4.340 -0.000 0.000 0.214 317 L C 0.441 177.328 176.870 0.028 0.000 1.097 317 L CA 1.411 56.315 54.840 0.105 0.000 0.764 317 L CB 0.038 42.087 42.059 -0.016 0.000 0.900 317 L HN 0.674 nan 8.230 nan 0.000 0.436 318 E N -0.276 119.836 120.200 -0.146 0.000 2.183 318 E HA 0.285 4.635 4.350 -0.000 0.000 0.250 318 E C -1.049 175.469 176.600 -0.137 0.000 0.901 318 E CA -0.119 56.024 56.400 -0.429 0.000 0.741 318 E CB 1.186 30.400 29.700 -0.810 0.000 1.182 318 E HN 0.007 nan 8.360 nan 0.000 0.425 319 T N 3.100 117.689 114.554 0.059 0.000 2.906 319 T HA 0.490 4.840 4.350 -0.000 0.000 0.295 319 T C -2.641 172.183 174.700 0.206 0.000 1.075 319 T CA -1.828 60.321 62.100 0.081 0.000 1.005 319 T CB 1.783 70.570 68.868 -0.134 0.000 1.136 319 T HN 0.075 nan 8.240 nan 0.000 0.498 320 P HA 0.311 nan 4.420 nan 0.000 0.276 320 P C -0.699 176.636 177.300 0.059 0.000 1.253 320 P CA -0.306 62.839 63.100 0.074 0.000 0.766 320 P CB 0.262 31.977 31.700 0.024 0.000 0.845 321 I N 1.498 122.122 120.570 0.090 0.000 3.100 321 I HA 0.533 4.703 4.170 -0.000 0.000 0.312 321 I C 1.521 177.758 176.117 0.200 0.000 1.063 321 I CA -0.550 60.855 61.300 0.175 0.000 1.031 321 I CB 0.358 38.545 38.000 0.312 0.000 1.243 321 I HN 0.597 nan 8.210 nan 0.000 0.483 322 G N 2.498 111.453 108.800 0.259 0.000 2.602 322 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.306 322 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.306 322 G C -0.251 174.711 174.900 0.103 0.000 1.301 322 G CA 0.107 45.316 45.100 0.182 0.000 0.974 322 G HN 0.633 nan 8.290 nan 0.000 0.547 323 D N 1.511 121.958 120.400 0.078 0.000 2.417 323 D HA 0.356 4.996 4.640 -0.000 0.000 0.250 323 D C 1.519 177.844 176.300 0.041 0.000 1.166 323 D CA 0.160 54.188 54.000 0.046 0.000 0.881 323 D CB 0.877 41.697 40.800 0.034 0.000 1.164 323 D HN 0.483 nan 8.370 nan 0.000 0.467 324 E N 1.666 121.880 120.200 0.023 0.000 2.516 324 E HA -0.183 4.167 4.350 -0.000 0.000 0.206 324 E C 1.267 177.855 176.600 -0.021 0.000 1.107 324 E CA 0.612 57.015 56.400 0.005 0.000 0.903 324 E CB 0.153 29.853 29.700 -0.001 0.000 0.838 324 E HN 0.370 nan 8.360 nan 0.000 0.574 325 K N 1.062 121.453 120.400 -0.015 0.000 1.972 325 K HA -0.160 4.160 4.320 -0.000 0.000 0.227 325 K C 0.555 177.108 176.600 -0.078 0.000 1.046 325 K CA 1.828 58.094 56.287 -0.034 0.000 1.013 325 K CB 0.015 32.506 32.500 -0.015 0.000 0.741 325 K HN 0.226 nan 8.250 nan 0.000 0.446 326 D N -0.810 119.540 120.400 -0.082 0.000 2.846 326 D HA 0.075 4.715 4.640 -0.000 0.000 0.279 326 D C -1.338 174.875 176.300 -0.144 0.000 1.222 326 D CA -0.220 53.684 54.000 -0.159 0.000 0.769 326 D CB 0.825 41.550 40.800 -0.124 0.000 1.299 326 D HN -0.030 nan 8.370 nan 0.000 0.537 327 S N 1.396 117.006 115.700 -0.151 0.000 2.707 327 S HA 0.466 4.936 4.470 -0.000 0.000 0.312 327 S C -1.158 173.383 174.600 -0.098 0.000 1.116 327 S CA -0.560 57.586 58.200 -0.090 0.000 1.078 327 S CB 0.294 63.541 63.200 0.078 0.000 0.997 327 S HN 0.324 nan 8.310 nan 0.000 0.477 328 F N 5.388 125.179 119.950 -0.265 0.000 2.361 328 F HA 0.266 4.793 4.527 0.000 0.000 0.364 328 F C 1.005 176.553 175.800 -0.419 0.000 1.120 328 F CA -0.933 56.926 58.000 -0.235 0.000 1.102 328 F CB 0.804 39.720 39.000 -0.141 0.000 1.183 328 F HN 0.764 nan 8.300 nan 0.000 0.476 329 Y N 3.628 123.790 120.300 -0.231 0.000 2.144 329 Y HA -0.322 4.228 4.550 -0.000 0.000 0.277 329 Y C 2.196 177.939 175.900 -0.261 0.000 1.229 329 Y CA 1.955 59.881 58.100 -0.290 0.000 1.144 329 Y CB -0.717 37.696 38.460 -0.078 0.000 0.953 329 Y HN 0.645 nan 8.280 nan 0.000 0.515 330 G N -1.079 107.643 108.800 -0.131 0.000 2.462 330 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.220 330 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.220 330 G C 1.382 176.183 174.900 -0.165 0.000 1.121 330 G CA 1.159 46.154 45.100 -0.173 0.000 0.758 330 G HN 0.478 nan 8.290 nan 0.000 0.559 331 D N -0.684 119.583 120.400 -0.222 0.000 2.277 331 D HA -0.017 4.623 4.640 -0.000 0.000 0.208 331 D C 1.865 178.227 176.300 0.104 0.000 0.962 331 D CA 0.243 54.190 54.000 -0.089 0.000 0.865 331 D CB -0.105 40.642 40.800 -0.089 0.000 0.939 331 D HN 0.233 nan 8.370 nan 0.000 0.510 332 F N 0.676 120.585 119.950 -0.068 0.000 2.234 332 F HA 0.231 4.758 4.527 0.000 0.000 0.296 332 F C 1.117 176.827 175.800 -0.151 0.000 1.089 332 F CA -0.283 57.654 58.000 -0.105 0.000 1.343 332 F CB -0.867 38.060 39.000 -0.122 0.000 1.040 332 F HN -0.108 nan 8.300 nan 0.000 0.498 333 I N 2.413 122.960 120.570 -0.039 0.000 2.587 333 I HA 0.043 4.213 4.170 -0.000 0.000 0.284 333 I C -1.688 174.408 176.117 -0.035 0.000 1.134 333 I CA -1.415 59.833 61.300 -0.087 0.000 1.410 333 I CB -0.043 37.861 38.000 -0.162 0.000 1.392 333 I HN -0.132 nan 8.210 nan 0.000 0.545 334 P HA 0.158 nan 4.420 nan 0.000 0.286 334 P C -1.325 175.964 177.300 -0.018 0.000 1.293 334 P CA -0.373 62.722 63.100 -0.008 0.000 0.770 334 P CB 0.435 32.134 31.700 -0.001 0.000 1.206 335 D N -1.957 118.438 120.400 -0.010 0.000 2.481 335 D HA 0.179 4.819 4.640 -0.000 0.000 0.244 335 D C 0.354 176.663 176.300 0.015 0.000 1.057 335 D CA -0.630 53.361 54.000 -0.016 0.000 0.848 335 D CB 1.270 42.054 40.800 -0.028 0.000 1.388 335 D HN 0.296 nan 8.370 nan 0.000 0.475 336 E N 1.706 121.932 120.200 0.043 0.000 2.228 336 E HA -0.054 4.296 4.350 -0.000 0.000 0.197 336 E C 1.383 178.091 176.600 0.179 0.000 0.909 336 E CA 0.477 56.942 56.400 0.108 0.000 0.911 336 E CB -0.563 29.220 29.700 0.139 0.000 0.887 336 E HN 0.712 nan 8.360 nan 0.000 0.481 337 H N 1.623 120.692 119.070 -0.002 0.000 2.387 337 H HA 0.082 4.638 4.556 -0.000 0.000 0.299 337 H C 0.699 176.027 175.328 0.000 0.000 1.090 337 H CA 0.043 56.091 56.048 -0.001 0.000 1.332 337 H CB 0.003 29.764 29.762 -0.001 0.000 1.386 337 H HN -0.036 nan 8.280 nan 0.000 0.516 338 L N 3.369 124.666 121.223 0.123 0.000 2.534 338 L HA 0.081 4.421 4.340 -0.000 0.000 0.271 338 L C -2.114 174.785 176.870 0.049 0.000 1.178 338 L CA -1.786 53.092 54.840 0.063 0.000 0.907 338 L CB -0.016 42.059 42.059 0.027 0.000 1.164 338 L HN -0.101 nan 8.230 nan 0.000 0.482 339 P HA 0.024 nan 4.420 nan 0.000 0.273 339 P C -0.091 177.222 177.300 0.022 0.000 1.319 339 P CA -0.057 63.060 63.100 0.029 0.000 0.885 339 P CB 0.759 32.474 31.700 0.024 0.000 1.015 340 S N 5.545 121.257 115.700 0.021 0.000 2.552 340 S HA 0.059 4.529 4.470 -0.000 0.000 0.289 340 S C -1.031 173.577 174.600 0.015 0.000 1.304 340 S CA -0.873 57.337 58.200 0.016 0.000 1.063 340 S CB -0.098 63.111 63.200 0.015 0.000 0.848 340 S HN 0.225 nan 8.310 nan 0.000 0.499 341 P HA -0.314 nan 4.420 nan 0.000 0.233 341 P C 1.579 178.886 177.300 0.012 0.000 1.100 341 P CA 2.485 65.592 63.100 0.012 0.000 1.009 341 P CB -0.513 31.193 31.700 0.011 0.000 0.759 342 V N -2.436 117.485 119.914 0.012 0.000 2.428 342 V HA -0.299 3.821 4.120 -0.000 0.000 0.255 342 V C 1.590 177.692 176.094 0.014 0.000 1.080 342 V CA 2.657 64.964 62.300 0.012 0.000 1.083 342 V CB -1.728 30.102 31.823 0.012 0.000 0.665 342 V HN 0.104 nan 8.190 nan 0.000 0.461 343 D N 0.903 121.312 120.400 0.014 0.000 2.240 343 D HA 0.220 4.860 4.640 -0.000 0.000 0.206 343 D C 2.219 178.527 176.300 0.014 0.000 0.963 343 D CA 1.241 55.250 54.000 0.015 0.000 0.863 343 D CB -0.327 40.483 40.800 0.017 0.000 0.973 343 D HN 0.518 nan 8.370 nan 0.000 0.501 344 A N 0.934 123.762 122.820 0.014 0.000 1.930 344 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 344 A C 2.230 179.821 177.584 0.011 0.000 1.175 344 A CA 1.674 53.718 52.037 0.012 0.000 0.627 344 A CB -0.723 18.284 19.000 0.012 0.000 0.815 344 A HN 0.224 nan 8.150 nan 0.000 0.443 345 A N -0.953 121.874 122.820 0.011 0.000 1.969 345 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 345 A C 2.262 179.853 177.584 0.011 0.000 1.169 345 A CA 2.128 54.171 52.037 0.010 0.000 0.635 345 A CB -1.103 17.904 19.000 0.010 0.000 0.810 345 A HN 0.418 nan 8.150 nan 0.000 0.445 346 T N -0.268 114.293 114.554 0.013 0.000 2.595 346 T HA -0.195 4.155 4.350 -0.000 0.000 0.264 346 T C 2.082 176.789 174.700 0.011 0.000 1.058 346 T CA 1.868 63.976 62.100 0.014 0.000 1.166 346 T CB -0.350 68.528 68.868 0.017 0.000 0.863 346 T HN 0.450 nan 8.240 nan 0.000 0.415 347 Q N 0.858 120.665 119.800 0.011 0.000 2.197 347 Q HA -0.079 4.261 4.340 -0.000 0.000 0.207 347 Q C 2.533 178.537 176.000 0.007 0.000 0.984 347 Q CA 1.413 57.221 55.803 0.009 0.000 0.869 347 Q CB -0.500 28.244 28.738 0.009 0.000 0.906 347 Q HN 0.441 nan 8.270 nan 0.000 0.426 348 S N -0.435 115.269 115.700 0.007 0.000 2.338 348 S HA -0.088 4.382 4.470 -0.000 0.000 0.218 348 S C 1.780 176.383 174.600 0.005 0.000 1.032 348 S CA 0.943 59.147 58.200 0.006 0.000 0.999 348 S CB -0.322 62.882 63.200 0.006 0.000 0.905 348 S HN 0.263 nan 8.310 nan 0.000 0.439 349 L N 1.638 122.864 121.223 0.005 0.000 2.017 349 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 349 L C 2.392 179.263 176.870 0.000 0.000 1.073 349 L CA 1.096 55.938 54.840 0.003 0.000 0.745 349 L CB -0.573 41.489 42.059 0.004 0.000 0.894 349 L HN 0.354 nan 8.230 nan 0.000 0.432 350 L N -1.550 119.674 121.223 0.002 0.000 1.971 350 L HA -0.272 4.068 4.340 -0.000 0.000 0.215 350 L C 2.493 179.362 176.870 -0.002 0.000 1.072 350 L CA 2.220 57.060 54.840 -0.000 0.000 0.758 350 L CB -0.497 41.565 42.059 0.005 0.000 0.889 350 L HN 0.141 nan 8.230 nan 0.000 0.433 351 S N -0.305 115.396 115.700 0.001 0.000 2.383 351 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 351 S C 1.728 176.329 174.600 0.001 0.000 1.026 351 S CA 1.609 59.810 58.200 0.001 0.000 0.981 351 S CB -0.309 62.892 63.200 0.002 0.000 0.818 351 S HN 0.555 nan 8.310 nan 0.000 0.472 352 E N 0.517 120.718 120.200 0.001 0.000 2.107 352 E HA -0.101 4.248 4.350 -0.000 0.000 0.191 352 E C 2.042 178.642 176.600 0.001 0.000 0.982 352 E CA 0.781 57.182 56.400 0.001 0.000 0.809 352 E CB -0.005 29.696 29.700 0.002 0.000 0.756 352 E HN 0.308 nan 8.360 nan 0.000 0.459 353 E N 0.625 120.824 120.200 -0.002 0.000 2.112 353 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 353 E C 1.887 178.483 176.600 -0.005 0.000 0.979 353 E CA 0.489 56.886 56.400 -0.005 0.000 0.814 353 E CB 0.074 29.767 29.700 -0.012 0.000 0.762 353 E HN 0.140 nan 8.360 nan 0.000 0.460 354 L N 0.372 121.591 121.223 -0.007 0.000 2.083 354 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 354 L C 2.444 179.313 176.870 -0.001 0.000 1.083 354 L CA 1.332 56.167 54.840 -0.008 0.000 0.752 354 L CB -0.256 41.799 42.059 -0.007 0.000 0.899 354 L HN 0.203 nan 8.230 nan 0.000 0.433 355 E N 0.220 120.421 120.200 0.002 0.000 2.152 355 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 355 E C 2.098 178.703 176.600 0.008 0.000 0.983 355 E CA 0.735 57.138 56.400 0.005 0.000 0.818 355 E CB 0.254 29.956 29.700 0.004 0.000 0.758 355 E HN 0.377 nan 8.360 nan 0.000 0.467 356 K N -0.022 120.384 120.400 0.010 0.000 2.062 356 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 356 K C 2.132 178.749 176.600 0.029 0.000 1.051 356 K CA 0.924 57.221 56.287 0.016 0.000 0.941 356 K CB -0.042 32.468 32.500 0.016 0.000 0.719 356 K HN 0.064 nan 8.250 nan 0.000 0.440 357 A N 1.631 124.470 122.820 0.031 0.000 1.873 357 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 357 A C 2.110 179.718 177.584 0.039 0.000 1.186 357 A CA 1.107 53.173 52.037 0.048 0.000 0.616 357 A CB -0.608 18.404 19.000 0.019 0.000 0.823 357 A HN 0.264 nan 8.150 nan 0.000 0.442 358 L N 0.958 122.193 121.223 0.021 0.000 2.129 358 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 358 L C 2.568 179.449 176.870 0.019 0.000 1.087 358 L CA 2.828 57.678 54.840 0.016 0.000 0.757 358 L CB -0.458 41.607 42.059 0.009 0.000 0.896 358 L HN 0.514 nan 8.230 nan 0.000 0.434 359 S N -2.062 113.649 115.700 0.019 0.000 2.406 359 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 359 S C 1.759 176.369 174.600 0.017 0.000 1.030 359 S CA 0.115 58.324 58.200 0.015 0.000 0.958 359 S CB -0.407 62.799 63.200 0.010 0.000 0.811 359 S HN 0.346 nan 8.310 nan 0.000 0.489 360 K N 1.210 121.626 120.400 0.027 0.000 2.555 360 K HA 0.322 4.642 4.320 -0.000 0.000 0.193 360 K C 0.370 176.991 176.600 0.035 0.000 1.032 360 K CA -0.004 56.297 56.287 0.023 0.000 1.004 360 K CB -0.588 31.927 32.500 0.026 0.000 0.804 360 K HN 0.470 nan 8.250 nan 0.000 0.496 361 L N 0.355 121.601 121.223 0.039 0.000 2.332 361 L HA 0.198 4.538 4.340 -0.000 0.000 0.269 361 L C -0.258 176.626 176.870 0.022 0.000 1.016 361 L CA -0.508 54.356 54.840 0.040 0.000 0.809 361 L CB 1.679 43.764 42.059 0.043 0.000 1.280 361 L HN -0.111 nan 8.230 nan 0.000 0.447 362 S N 0.829 116.540 115.700 0.019 0.000 2.549 362 S HA -0.027 4.443 4.470 -0.000 0.000 0.286 362 S C 0.894 175.500 174.600 0.011 0.000 1.314 362 S CA -0.113 58.094 58.200 0.012 0.000 1.062 362 S CB 1.122 64.329 63.200 0.011 0.000 0.865 362 S HN 0.776 nan 8.310 nan 0.000 0.498 363 E N 4.128 124.332 120.200 0.008 0.000 2.152 363 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 363 E C 1.658 178.261 176.600 0.005 0.000 0.983 363 E CA 0.710 57.114 56.400 0.006 0.000 0.818 363 E CB -0.095 29.608 29.700 0.005 0.000 0.758 363 E HN 0.562 nan 8.360 nan 0.000 0.467 364 R N 0.484 120.986 120.500 0.005 0.000 2.206 364 R HA -0.227 4.113 4.340 -0.000 0.000 0.240 364 R C 1.848 178.150 176.300 0.003 0.000 1.117 364 R CA 2.436 58.538 56.100 0.004 0.000 0.915 364 R CB -0.260 30.041 30.300 0.003 0.000 0.888 364 R HN 0.194 nan 8.270 nan 0.000 0.432 365 E N -1.561 118.641 120.200 0.004 0.000 2.473 365 E HA 0.185 4.535 4.350 -0.000 0.000 0.204 365 E C 1.189 177.791 176.600 0.004 0.000 0.994 365 E CA 0.529 56.931 56.400 0.003 0.000 0.945 365 E CB 0.738 30.440 29.700 0.003 0.000 0.990 365 E HN 0.392 nan 8.360 nan 0.000 0.493 366 A N 0.608 123.432 122.820 0.006 0.000 1.874 366 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 366 A C 1.814 179.401 177.584 0.005 0.000 1.189 366 A CA 1.012 53.053 52.037 0.007 0.000 0.615 366 A CB -0.171 18.836 19.000 0.011 0.000 0.830 366 A HN 0.106 nan 8.150 nan 0.000 0.443 367 M N -0.247 119.356 119.600 0.005 0.000 2.175 367 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 367 M C 2.151 178.453 176.300 0.002 0.000 1.063 367 M CA 0.911 56.213 55.300 0.004 0.000 1.119 367 M CB -1.627 30.975 32.600 0.004 0.000 1.377 367 M HN 0.178 nan 8.290 nan 0.000 0.415 368 V N 1.045 120.961 119.914 0.002 0.000 2.252 368 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 368 V C 2.490 178.585 176.094 0.001 0.000 1.056 368 V CA 1.799 64.100 62.300 0.001 0.000 1.022 368 V CB -0.652 31.172 31.823 0.001 0.000 0.641 368 V HN 0.417 nan 8.190 nan 0.000 0.445 369 L N -0.380 120.843 121.223 0.001 0.000 2.313 369 L HA -0.052 4.288 4.340 -0.000 0.000 0.214 369 L C 2.507 179.377 176.870 0.000 0.000 1.119 369 L CA 1.057 55.897 54.840 0.000 0.000 0.809 369 L CB -0.666 41.393 42.059 -0.000 0.000 0.933 369 L HN 0.255 nan 8.230 nan 0.000 0.449 370 K N 1.243 121.644 120.400 0.001 0.000 2.062 370 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 370 K C 1.955 178.555 176.600 0.000 0.000 1.051 370 K CA 1.373 57.660 56.287 0.001 0.000 0.941 370 K CB 0.018 32.520 32.500 0.002 0.000 0.719 370 K HN 0.315 nan 8.250 nan 0.000 0.440 371 L N 0.220 121.443 121.223 0.001 0.000 2.127 371 L HA -0.007 4.333 4.340 -0.000 0.000 0.203 371 L C 2.724 179.594 176.870 -0.000 0.000 1.080 371 L CA 0.574 55.414 54.840 0.000 0.000 0.768 371 L CB -0.329 41.731 42.059 0.001 0.000 0.924 371 L HN 0.058 nan 8.230 nan 0.000 0.444 372 R N 0.442 120.942 120.500 -0.000 0.000 2.096 372 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 372 R C 2.181 178.480 176.300 -0.001 0.000 1.127 372 R CA 1.494 57.594 56.100 -0.001 0.000 0.968 372 R CB -0.030 30.270 30.300 -0.001 0.000 0.861 372 R HN 0.064 nan 8.270 nan 0.000 0.440 373 K N -1.896 118.504 120.400 -0.001 0.000 2.141 373 K HA 0.201 4.521 4.320 -0.000 0.000 0.202 373 K C 1.746 178.345 176.600 -0.001 0.000 1.045 373 K CA 1.359 57.645 56.287 -0.001 0.000 0.971 373 K CB -0.185 32.314 32.500 -0.000 0.000 0.795 373 K HN 0.317 nan 8.250 nan 0.000 0.459 374 G N 0.414 109.213 108.800 -0.001 0.000 2.939 374 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.210 374 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.210 374 G C 1.324 176.224 174.900 -0.001 0.000 1.160 374 G CA 0.011 45.110 45.100 -0.001 0.000 0.770 374 G HN 0.144 nan 8.290 nan 0.000 0.543 375 L N -1.050 120.172 121.223 -0.001 0.000 2.467 375 L HA 0.530 4.870 4.340 -0.000 0.000 0.213 375 L C 1.991 178.860 176.870 -0.001 0.000 1.053 375 L CA 0.830 55.670 54.840 -0.001 0.000 0.847 375 L CB 0.229 42.288 42.059 -0.000 0.000 1.075 375 L HN 0.142 nan 8.230 nan 0.000 0.479 376 I N -1.977 118.592 120.570 -0.002 0.000 3.809 376 I HA 0.244 4.414 4.170 -0.000 0.000 0.245 376 I C -0.605 175.510 176.117 -0.003 0.000 1.119 376 I CA -0.282 61.017 61.300 -0.002 0.000 1.597 376 I CB 0.523 38.522 38.000 -0.002 0.000 1.605 376 I HN -0.093 nan 8.210 nan 0.000 0.441 377 D N 0.500 120.898 120.400 -0.003 0.000 2.947 377 D HA 0.401 5.041 4.640 -0.000 0.000 0.224 377 D C -0.281 176.018 176.300 -0.003 0.000 1.230 377 D CA 0.248 54.246 54.000 -0.003 0.000 0.871 377 D CB 2.111 42.908 40.800 -0.004 0.000 1.671 377 D HN 0.352 nan 8.370 nan 0.000 0.507 385 E N 0.273 120.472 120.200 -0.001 0.000 2.119 385 E HA -0.190 4.160 4.350 -0.000 0.000 0.221 385 E C 2.569 179.169 176.600 -0.001 0.000 1.062 385 E CA 3.878 60.277 56.400 -0.001 0.000 0.894 385 E CB -1.518 28.181 29.700 -0.002 0.000 0.785 385 E HN 1.887 nan 8.360 nan 0.000 0.472 386 V N 0.642 120.555 119.914 -0.002 0.000 2.255 386 V HA 0.086 4.206 4.120 -0.000 0.000 0.247 386 V C 2.904 178.997 176.094 -0.001 0.000 1.051 386 V CA 3.317 65.616 62.300 -0.002 0.000 1.018 386 V CB -1.239 30.583 31.823 -0.002 0.000 0.641 386 V HN 0.682 nan 8.190 nan 0.000 0.445 387 G N -1.175 107.624 108.800 -0.001 0.000 2.776 387 G HA2 0.205 4.165 3.960 -0.000 0.000 0.209 387 G HA3 0.205 4.165 3.960 -0.000 0.000 0.209 387 G C 1.480 176.379 174.900 -0.001 0.000 1.145 387 G CA 1.273 46.372 45.100 -0.001 0.000 0.791 387 G HN 1.012 nan 8.290 nan 0.000 0.530 388 A N -0.240 122.579 122.820 -0.001 0.000 1.943 388 A HA 0.562 4.882 4.320 -0.000 0.000 0.213 388 A C 1.225 178.809 177.584 -0.000 0.000 1.181 388 A CA 0.845 52.882 52.037 -0.001 0.000 0.653 388 A CB -0.333 18.666 19.000 -0.001 0.000 0.833 388 A HN 0.657 nan 8.150 nan 0.000 0.451 389 F N -1.922 118.028 119.950 -0.001 0.000 2.385 389 F HA 0.536 5.063 4.527 -0.000 0.000 0.336 389 F C 1.406 177.206 175.800 -0.000 0.000 1.100 389 F CA -1.388 56.611 58.000 -0.000 0.000 1.116 389 F CB -0.865 38.135 39.000 -0.000 0.000 1.166 389 F HN 0.551 nan 8.300 nan 0.000 0.511 390 F N 1.272 121.221 119.950 -0.000 0.000 1.995 390 F HA 0.188 4.715 4.527 -0.000 0.000 0.300 390 F C 2.157 177.957 175.800 -0.000 0.000 1.256 390 F CA 2.525 60.525 58.000 -0.000 0.000 1.191 390 F CB -1.198 37.802 39.000 0.000 0.000 0.950 390 F HN 0.908 nan 8.300 nan 0.000 0.517 391 G N -0.787 108.013 108.800 -0.000 0.000 2.673 391 G HA2 0.337 4.297 3.960 -0.000 0.000 0.208 391 G HA3 0.337 4.297 3.960 -0.000 0.000 0.208 391 G C 0.521 175.421 174.900 -0.001 0.000 1.128 391 G CA 0.724 45.824 45.100 -0.000 0.000 0.805 391 G HN 0.734 nan 8.290 nan 0.000 0.526 392 V N 3.151 123.065 119.914 -0.001 0.000 2.529 392 V HA 0.204 4.324 4.120 -0.000 0.000 0.292 392 V C 0.962 177.056 176.094 -0.001 0.000 1.028 392 V CA -0.381 61.919 62.300 -0.001 0.000 1.074 392 V CB 0.076 31.898 31.823 -0.000 0.000 0.958 392 V HN 0.216 nan 8.190 nan 0.000 0.481 393 T N 5.114 119.668 114.554 -0.001 0.000 2.652 393 T HA 0.085 4.435 4.350 -0.000 0.000 0.345 393 T C 1.574 176.273 174.700 -0.002 0.000 1.051 393 T CA -0.238 61.861 62.100 -0.001 0.000 1.021 393 T CB 0.333 69.200 68.868 -0.002 0.000 1.141 393 T HN 0.670 nan 8.240 nan 0.000 0.518 394 R N 0.464 120.963 120.500 -0.002 0.000 2.091 394 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 394 R C 2.400 178.699 176.300 -0.002 0.000 1.136 394 R CA 1.454 57.552 56.100 -0.002 0.000 0.959 394 R CB -0.379 29.919 30.300 -0.002 0.000 0.856 394 R HN 0.546 nan 8.270 nan 0.000 0.437 395 E N 0.896 121.094 120.200 -0.003 0.000 2.209 395 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 395 E C 1.748 178.347 176.600 -0.003 0.000 0.993 395 E CA 1.286 57.684 56.400 -0.003 0.000 0.819 395 E CB 0.074 29.772 29.700 -0.003 0.000 0.745 395 E HN 0.114 nan 8.360 nan 0.000 0.477 396 R N -0.384 120.115 120.500 -0.002 0.000 2.210 396 R HA 0.140 4.480 4.340 -0.000 0.000 0.203 396 R C 2.317 178.617 176.300 -0.001 0.000 1.010 396 R CA 0.410 56.508 56.100 -0.002 0.000 1.008 396 R CB -0.290 30.009 30.300 -0.001 0.000 0.923 396 R HN 0.331 nan 8.270 nan 0.000 0.469 397 I N 0.648 121.217 120.570 -0.002 0.000 2.094 397 I HA -0.251 3.919 4.170 -0.000 0.000 0.234 397 I C 2.811 178.927 176.117 -0.002 0.000 1.063 397 I CA 1.210 62.509 61.300 -0.001 0.000 1.328 397 I CB -0.436 37.563 38.000 -0.001 0.000 1.058 397 I HN 0.061 nan 8.210 nan 0.000 0.400 398 R N 0.754 121.252 120.500 -0.003 0.000 2.117 398 R HA -0.244 4.096 4.340 -0.000 0.000 0.243 398 R C 2.341 178.638 176.300 -0.005 0.000 1.143 398 R CA 1.655 57.752 56.100 -0.004 0.000 0.968 398 R CB -0.246 30.052 30.300 -0.005 0.000 0.863 398 R HN 0.430 nan 8.270 nan 0.000 0.444 399 Q N 0.470 120.268 119.800 -0.004 0.000 2.014 399 Q HA -0.181 4.159 4.340 -0.000 0.000 0.207 399 Q C 2.215 178.212 176.000 -0.004 0.000 0.993 399 Q CA 2.131 57.931 55.803 -0.005 0.000 0.850 399 Q CB -0.150 28.585 28.738 -0.004 0.000 0.916 399 Q HN 0.494 nan 8.270 nan 0.000 0.417 400 I N -0.030 120.539 120.570 -0.001 0.000 2.584 400 I HA -0.153 4.017 4.170 -0.000 0.000 0.255 400 I C 2.420 178.538 176.117 0.001 0.000 1.145 400 I CA 0.498 61.798 61.300 0.001 0.000 1.462 400 I CB -0.325 37.677 38.000 0.003 0.000 1.102 400 I HN 0.298 nan 8.210 nan 0.000 0.433 401 E N 2.067 122.267 120.200 -0.000 0.000 2.012 401 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 401 E C 1.816 178.414 176.600 -0.003 0.000 1.007 401 E CA 1.761 58.160 56.400 -0.001 0.000 0.816 401 E CB -0.036 29.663 29.700 -0.002 0.000 0.762 401 E HN 0.428 nan 8.360 nan 0.000 0.451 402 N N -0.051 118.645 118.700 -0.006 0.000 2.396 402 N HA -0.100 4.640 4.740 -0.000 0.000 0.180 402 N C 1.635 177.138 175.510 -0.013 0.000 1.028 402 N CA 0.582 53.626 53.050 -0.010 0.000 0.893 402 N CB 0.049 38.529 38.487 -0.012 0.000 0.967 402 N HN 0.076 nan 8.380 nan 0.000 0.440 403 K N 1.163 121.558 120.400 -0.008 0.000 2.166 403 K HA 0.197 4.517 4.320 -0.000 0.000 0.201 403 K C 1.736 178.339 176.600 0.004 0.000 1.052 403 K CA 0.289 56.571 56.287 -0.008 0.000 0.969 403 K CB 0.051 32.548 32.500 -0.006 0.000 0.761 403 K HN 0.032 nan 8.250 nan 0.000 0.459 404 A N 0.716 123.541 122.820 0.009 0.000 1.898 404 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 404 A C 2.044 179.637 177.584 0.016 0.000 1.183 404 A CA 0.798 52.848 52.037 0.022 0.000 0.622 404 A CB -0.422 18.590 19.000 0.020 0.000 0.824 404 A HN 0.174 nan 8.150 nan 0.000 0.444 405 L N -0.177 121.048 121.223 0.003 0.000 2.187 405 L HA -0.123 4.217 4.340 -0.000 0.000 0.213 405 L C 2.577 179.440 176.870 -0.011 0.000 1.100 405 L CA 1.661 56.496 54.840 -0.008 0.000 0.765 405 L CB -0.425 41.629 42.059 -0.008 0.000 0.904 405 L HN 0.339 nan 8.230 nan 0.000 0.437 406 R N -1.634 118.863 120.500 -0.005 0.000 2.112 406 R HA -0.044 4.296 4.340 -0.000 0.000 0.216 406 R C 2.141 178.461 176.300 0.033 0.000 1.080 406 R CA 0.418 56.517 56.100 -0.001 0.000 0.996 406 R CB -0.091 30.184 30.300 -0.041 0.000 0.902 406 R HN 0.042 nan 8.270 nan 0.000 0.449 407 K N 0.793 121.219 120.400 0.042 0.000 2.097 407 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 407 K C 1.884 178.543 176.600 0.100 0.000 1.049 407 K CA 0.964 57.318 56.287 0.112 0.000 0.933 407 K CB -0.132 32.440 32.500 0.120 0.000 0.717 407 K HN 0.039 nan 8.250 nan 0.000 0.442 408 L N 0.854 122.061 121.223 -0.026 0.000 2.056 408 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 408 L C 2.179 178.764 176.870 -0.475 0.000 1.078 408 L CA 1.838 56.499 54.840 -0.298 0.000 0.749 408 L CB -0.839 41.163 42.059 -0.095 0.000 0.901 408 L HN 0.331 nan 8.230 nan 0.000 0.433 409 K N -1.228 119.065 120.400 -0.177 0.000 2.062 409 K HA -0.209 4.111 4.320 -0.000 0.000 0.205 409 K C 2.147 178.710 176.600 -0.063 0.000 1.051 409 K CA 1.337 57.556 56.287 -0.112 0.000 0.941 409 K CB -0.592 31.907 32.500 -0.003 0.000 0.719 409 K HN -0.015 nan 8.250 nan 0.000 0.440 410 Y N 2.308 122.525 120.300 -0.138 0.000 2.373 410 Y HA -0.115 4.435 4.550 0.000 0.000 0.293 410 Y C 2.407 178.292 175.900 -0.026 0.000 1.129 410 Y CA 1.405 59.467 58.100 -0.064 0.000 1.226 410 Y CB -0.138 38.312 38.460 -0.017 0.000 1.000 410 Y HN 0.395 nan 8.280 nan 0.000 0.549 411 H N -2.556 116.549 119.070 0.057 0.000 2.482 411 H HA 0.025 4.581 4.556 -0.000 0.000 0.286 411 H C 1.136 176.435 175.328 -0.048 0.000 1.017 411 H CA 1.009 57.056 56.048 -0.003 0.000 1.322 411 H CB 0.044 29.817 29.762 0.019 0.000 1.426 411 H HN 0.161 nan 8.280 nan 0.000 0.546 412 E N 1.305 121.343 120.200 -0.269 0.000 2.418 412 E HA -0.017 4.333 4.350 -0.000 0.000 0.197 412 E C 1.993 178.507 176.600 -0.143 0.000 1.026 412 E CA 0.284 56.587 56.400 -0.163 0.000 0.862 412 E CB 0.212 29.768 29.700 -0.240 0.000 0.799 412 E HN 0.460 nan 8.360 nan 0.000 0.518 413 S N 0.364 115.947 115.700 -0.195 0.000 2.406 413 S HA -0.003 4.467 4.470 -0.000 0.000 0.224 413 S C 1.748 176.234 174.600 -0.191 0.000 1.030 413 S CA 0.304 58.353 58.200 -0.252 0.000 0.958 413 S CB 0.303 63.201 63.200 -0.503 0.000 0.811 413 S HN 0.162 nan 8.310 nan 0.000 0.489 414 R N 1.722 122.138 120.500 -0.140 0.000 2.089 414 R HA 0.041 4.381 4.340 -0.000 0.000 0.222 414 R C 0.816 177.089 176.300 -0.044 0.000 1.151 414 R CA 1.080 57.134 56.100 -0.075 0.000 0.908 414 R CB -1.712 28.578 30.300 -0.017 0.000 0.813 414 R HN 0.226 nan 8.270 nan 0.000 0.440 415 T N 4.105 118.655 114.554 -0.008 0.000 3.781 415 T HA 0.141 4.491 4.350 -0.000 0.000 0.286 415 T C 0.320 175.008 174.700 -0.020 0.000 1.277 415 T CA -0.156 61.942 62.100 -0.003 0.000 1.136 415 T CB -0.040 68.842 68.868 0.024 0.000 1.202 415 T HN 0.008 nan 8.240 nan 0.000 0.884 416 R N 3.163 123.638 120.500 -0.041 0.000 2.586 416 R HA 0.029 4.369 4.340 -0.000 0.000 0.346 416 R C 0.800 177.073 176.300 -0.044 0.000 1.044 416 R CA 0.478 56.544 56.100 -0.056 0.000 1.004 416 R CB 0.141 30.410 30.300 -0.053 0.000 0.968 416 R HN 0.679 nan 8.270 nan 0.000 0.438 417 K N 1.278 121.646 120.400 -0.052 0.000 2.443 417 K HA 0.076 4.396 4.320 -0.000 0.000 0.200 417 K C 1.338 177.901 176.600 -0.063 0.000 1.278 417 K CA -0.008 56.254 56.287 -0.042 0.000 0.925 417 K CB 0.277 32.763 32.500 -0.024 0.000 1.225 417 K HN 0.078 nan 8.250 nan 0.000 0.514 418 L N 1.485 122.649 121.223 -0.097 0.000 2.298 418 L HA 0.105 4.445 4.340 -0.000 0.000 0.209 418 L C 2.235 178.970 176.870 -0.226 0.000 1.084 418 L CA 1.030 55.786 54.840 -0.141 0.000 0.816 418 L CB -0.397 41.571 42.059 -0.153 0.000 0.967 418 L HN 0.052 nan 8.230 nan 0.000 0.460 419 R N 1.629 121.996 120.500 -0.222 0.000 2.136 419 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 419 R C -0.040 176.113 176.300 -0.244 0.000 1.131 419 R CA 1.765 57.694 56.100 -0.285 0.000 0.937 419 R CB -1.626 28.587 30.300 -0.144 0.000 0.863 419 R HN 0.289 nan 8.270 nan 0.000 0.435 420 D N 1.316 121.675 120.400 -0.067 0.000 2.376 420 D HA 0.014 4.654 4.640 -0.000 0.000 0.278 420 D C -0.671 175.669 176.300 0.067 0.000 1.384 420 D CA 0.268 54.304 54.000 0.060 0.000 1.033 420 D CB -0.450 40.377 40.800 0.045 0.000 1.102 420 D HN 0.118 nan 8.370 nan 0.000 0.530 421 F N 1.899 121.843 119.950 -0.010 0.000 2.477 421 F HA -0.099 4.428 4.527 -0.000 0.000 0.392 421 F C 1.498 177.294 175.800 -0.006 0.000 1.028 421 F CA 0.022 58.017 58.000 -0.008 0.000 1.069 421 F CB -0.061 38.935 39.000 -0.007 0.000 0.970 421 F HN 0.416 nan 8.300 nan 0.000 0.540 422 L N 1.457 122.741 121.223 0.102 0.000 2.549 422 L HA -0.087 4.253 4.340 -0.000 0.000 0.230 422 L C 0.918 177.840 176.870 0.087 0.000 1.162 422 L CA 0.916 55.798 54.840 0.070 0.000 0.834 422 L CB -0.480 41.595 42.059 0.027 0.000 0.947 422 L HN 0.625 nan 8.230 nan 0.000 0.452 423 D N 0.000 120.483 120.400 0.138 0.000 6.856 423 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 423 D CA 0.000 54.064 54.000 0.107 0.000 0.868 423 D CB 0.000 40.851 40.800 0.085 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683