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 1s4d_1_K DATA FIRST_RESID 5 DATA SEQUENCE LFAGLPALEK GSVWLVGAGP GDPGLLTLHA ANALRQADVI VHDALVNEDC DATA SEQUENCE LKLARPGAVL EFAGKRGGXP SPKQRDISLR LVELARAGNR VLRLKGGDPF DATA SEQUENCE VFGRGGEEAL TLVEHQVPFR IVPGITAGIG GLAYAGIPVT HREVNHAVTF DATA SEQUENCE LTGHDSSGLV PDRINWQGIA SGSPVIVMYM AMKHIGAITA NLIAGGRSPD DATA SEQUENCE EPVAFVCNAA TPQQAVLETT LARAEADVAA AGLEPPAIVV VGEVVRLRAA DATA SEQUENCE LDWIGALDG 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.876 176.870 0.010 0.000 1.165 5 L CA 0.000 54.773 54.840 -0.111 0.000 0.813 5 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 6 F N 1.117 121.063 119.950 -0.006 0.000 2.397 6 F HA 0.950 5.477 4.527 0.000 0.000 0.331 6 F C 0.496 176.293 175.800 -0.004 0.000 1.090 6 F CA -0.087 57.910 58.000 -0.006 0.000 1.065 6 F CB 1.267 40.265 39.000 -0.004 0.000 1.184 6 F HN 0.369 nan 8.300 nan 0.000 0.499 7 A N 2.067 124.973 122.820 0.144 0.000 2.686 7 A HA 0.938 5.258 4.320 0.000 0.000 0.178 7 A C -0.017 177.618 177.584 0.084 0.000 1.076 7 A CA -0.005 52.064 52.037 0.052 0.000 1.681 7 A CB 0.161 19.166 19.000 0.010 0.000 2.250 7 A HN 1.234 nan 8.150 nan 0.000 0.846 8 G N -1.650 107.184 108.800 0.056 0.000 3.086 8 G HA2 0.667 4.627 3.960 0.000 0.000 0.282 8 G HA3 0.667 4.627 3.960 0.000 0.000 0.282 8 G C -1.058 173.876 174.900 0.057 0.000 1.343 8 G CA -0.307 44.829 45.100 0.059 0.000 0.895 8 G HN 0.830 nan 8.290 nan 0.000 0.557 9 L N -1.548 119.720 121.223 0.074 0.000 2.780 9 L HA 0.401 4.741 4.340 0.000 0.000 0.265 9 L C -2.271 174.679 176.870 0.132 0.000 1.003 9 L CA -1.244 53.653 54.840 0.095 0.000 1.056 9 L CB 1.010 43.136 42.059 0.111 0.000 1.605 9 L HN 0.417 nan 8.230 nan 0.000 0.354 10 P HA 0.566 nan 4.420 nan 0.000 0.279 10 P C -1.469 176.005 177.300 0.288 0.000 1.252 10 P CA -0.365 62.866 63.100 0.218 0.000 0.811 10 P CB 1.032 32.857 31.700 0.210 0.000 1.035 11 A N 1.475 124.442 122.820 0.244 0.000 2.337 11 A HA 0.561 4.881 4.320 0.000 0.000 0.331 11 A C -0.960 176.729 177.584 0.175 0.000 1.137 11 A CA -0.600 51.532 52.037 0.158 0.000 0.807 11 A CB 0.701 19.742 19.000 0.069 0.000 1.250 11 A HN 0.566 nan 8.150 nan 0.000 0.468 12 L N 1.693 122.786 121.223 -0.216 0.000 2.282 12 L HA 0.459 4.800 4.340 0.000 0.000 0.287 12 L C 0.087 176.812 176.870 -0.241 0.000 1.075 12 L CA -0.168 54.326 54.840 -0.576 0.000 0.839 12 L CB -0.575 40.656 42.059 -1.380 0.000 1.219 12 L HN 0.730 nan 8.230 nan 0.000 0.434 13 E N 3.074 123.261 120.200 -0.022 0.000 2.408 13 E HA 0.146 4.496 4.350 0.000 0.000 0.259 13 E C -0.218 176.366 176.600 -0.027 0.000 1.110 13 E CA 0.204 56.605 56.400 0.003 0.000 0.929 13 E CB 0.539 30.281 29.700 0.069 0.000 0.971 13 E HN 0.471 nan 8.360 nan 0.000 0.438 14 K N 0.601 120.992 120.400 -0.015 0.000 2.326 14 K HA 0.309 4.629 4.320 0.000 0.000 0.275 14 K C 0.825 177.435 176.600 0.016 0.000 1.018 14 K CA 0.473 56.753 56.287 -0.012 0.000 0.962 14 K CB 0.513 33.007 32.500 -0.009 0.000 0.953 14 K HN 0.747 nan 8.250 nan 0.000 0.475 15 G N 1.030 109.842 108.800 0.019 0.000 2.155 15 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 15 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 15 G C -0.058 174.886 174.900 0.074 0.000 0.983 15 G CA 0.606 45.731 45.100 0.041 0.000 0.676 15 G HN 0.727 nan 8.290 nan 0.000 0.528 16 S N -1.298 114.453 115.700 0.085 0.000 2.526 16 S HA 0.796 5.266 4.470 0.000 0.000 0.293 16 S C -0.544 174.175 174.600 0.197 0.000 1.092 16 S CA -0.306 57.994 58.200 0.167 0.000 0.980 16 S CB 3.045 66.375 63.200 0.216 0.000 1.048 16 S HN 1.006 nan 8.310 nan 0.000 0.483 17 V N 3.303 123.401 119.914 0.306 0.000 2.495 17 V HA 0.543 4.663 4.120 0.000 0.000 0.298 17 V C -1.174 175.255 176.094 0.559 0.000 1.031 17 V CA -0.600 61.883 62.300 0.306 0.000 0.871 17 V CB 1.293 33.233 31.823 0.196 0.000 0.988 17 V HN 0.923 nan 8.190 nan 0.000 0.432 18 W N 4.907 126.238 121.300 0.051 0.000 2.429 18 W HA 0.644 5.304 4.660 -0.000 0.000 0.314 18 W C -0.431 176.097 176.519 0.016 0.000 1.062 18 W CA -1.444 55.923 57.345 0.038 0.000 1.211 18 W CB 1.057 30.516 29.460 -0.003 0.000 1.305 18 W HN 0.332 nan 8.180 nan 0.000 0.476 19 L N 4.737 126.068 121.223 0.181 0.000 2.295 19 L HA 0.404 4.744 4.340 0.000 0.000 0.288 19 L C -0.019 176.858 176.870 0.012 0.000 1.079 19 L CA -0.645 54.229 54.840 0.057 0.000 0.830 19 L CB -0.005 42.038 42.059 -0.027 0.000 1.200 19 L HN -0.020 nan 8.230 nan 0.000 0.438 20 V N 2.037 121.982 119.914 0.052 0.000 2.513 20 V HA 0.565 4.685 4.120 0.000 0.000 0.299 20 V C 0.666 176.767 176.094 0.010 0.000 1.035 20 V CA -0.584 61.744 62.300 0.047 0.000 0.889 20 V CB 1.894 33.788 31.823 0.118 0.000 0.988 20 V HN 0.803 nan 8.190 nan 0.000 0.440 21 G N 2.178 110.973 108.800 -0.007 0.000 2.325 21 G HA2 0.504 4.464 3.960 0.000 0.000 0.298 21 G HA3 0.504 4.464 3.960 0.000 0.000 0.298 21 G C 0.636 175.549 174.900 0.021 0.000 1.134 21 G CA 0.262 45.361 45.100 -0.002 0.000 0.876 21 G HN 1.038 nan 8.290 nan 0.000 0.452 22 A N 1.952 124.786 122.820 0.024 0.000 2.178 22 A HA 0.573 4.893 4.320 0.000 0.000 0.211 22 A C 1.683 179.279 177.584 0.020 0.000 1.157 22 A CA 1.244 53.294 52.037 0.022 0.000 0.780 22 A CB -0.725 18.285 19.000 0.017 0.000 0.828 22 A HN 2.406 nan 8.150 nan 0.000 0.476 23 G N -0.593 108.222 108.800 0.026 0.000 2.782 23 G HA2 -0.180 3.780 3.960 0.000 0.000 0.228 23 G HA3 -0.180 3.780 3.960 0.000 0.000 0.228 23 G C -1.353 173.555 174.900 0.014 0.000 1.372 23 G CA -0.114 44.999 45.100 0.022 0.000 0.862 23 G HN 0.177 nan 8.290 nan 0.000 0.547 24 P HA 0.170 nan 4.420 nan 0.000 0.224 24 P C 1.336 178.611 177.300 -0.040 0.000 1.157 24 P CA 2.779 65.865 63.100 -0.024 0.000 0.799 24 P CB 0.345 32.001 31.700 -0.073 0.000 0.809 25 G N -0.994 107.771 108.800 -0.057 0.000 4.329 25 G HA2 -0.098 3.862 3.960 0.000 0.000 0.132 25 G HA3 -0.098 3.862 3.960 0.000 0.000 0.132 25 G C -0.738 174.143 174.900 -0.031 0.000 1.654 25 G CA -0.140 44.935 45.100 -0.041 0.000 0.966 25 G HN 0.177 nan 8.290 nan 0.000 0.310 26 D N 3.409 123.779 120.400 -0.050 0.000 3.061 26 D HA 0.052 4.692 4.640 0.000 0.000 0.226 26 D C -0.494 175.819 176.300 0.021 0.000 1.168 26 D CA -0.529 53.476 54.000 0.010 0.000 0.822 26 D CB 1.401 42.224 40.800 0.038 0.000 1.152 26 D HN 0.123 nan 8.370 nan 0.000 0.555 27 P HA -0.094 nan 4.420 nan 0.000 0.221 27 P C 1.168 178.490 177.300 0.036 0.000 1.145 27 P CA 0.926 64.040 63.100 0.023 0.000 0.795 27 P CB 0.102 31.812 31.700 0.017 0.000 0.775 28 G N -0.726 108.111 108.800 0.060 0.000 2.848 28 G HA2 -0.061 3.899 3.960 0.000 0.000 0.208 28 G HA3 -0.061 3.899 3.960 0.000 0.000 0.208 28 G C 1.142 176.088 174.900 0.077 0.000 1.152 28 G CA 0.014 45.157 45.100 0.072 0.000 0.789 28 G HN 0.163 nan 8.290 nan 0.000 0.531 29 L N 0.265 121.527 121.223 0.065 0.000 2.607 29 L HA 0.406 4.746 4.340 0.000 0.000 0.228 29 L C 0.826 177.722 176.870 0.043 0.000 1.123 29 L CA -0.447 54.429 54.840 0.059 0.000 0.890 29 L CB -0.369 41.706 42.059 0.027 0.000 1.103 29 L HN 0.011 nan 8.230 nan 0.000 0.468 30 L N 0.148 121.394 121.223 0.038 0.000 2.499 30 L HA 0.042 4.382 4.340 0.000 0.000 0.281 30 L C 0.893 177.790 176.870 0.044 0.000 1.234 30 L CA 0.607 55.470 54.840 0.038 0.000 0.839 30 L CB 0.042 42.121 42.059 0.032 0.000 1.104 30 L HN 0.266 nan 8.230 nan 0.000 0.500 31 T N 1.552 116.139 114.554 0.056 0.000 2.904 31 T HA 0.272 4.622 4.350 0.000 0.000 0.290 31 T C 1.517 176.249 174.700 0.053 0.000 1.018 31 T CA -0.968 61.168 62.100 0.059 0.000 1.075 31 T CB 1.031 69.955 68.868 0.092 0.000 0.986 31 T HN 0.278 nan 8.240 nan 0.000 0.523 32 L N 1.066 122.294 121.223 0.007 0.000 1.971 32 L HA -0.164 4.176 4.340 0.000 0.000 0.215 32 L C 2.669 179.560 176.870 0.034 0.000 1.072 32 L CA 1.889 56.718 54.840 -0.018 0.000 0.758 32 L CB -1.491 40.513 42.059 -0.093 0.000 0.889 32 L HN 0.750 nan 8.230 nan 0.000 0.433 33 H N -0.556 118.557 119.070 0.071 0.000 2.272 33 H HA -0.247 4.309 4.556 0.000 0.000 0.289 33 H C 2.091 177.510 175.328 0.152 0.000 1.100 33 H CA 1.906 58.027 56.048 0.122 0.000 1.209 33 H CB -0.663 29.144 29.762 0.076 0.000 1.348 33 H HN 0.395 nan 8.280 nan 0.000 0.481 34 A N 1.118 124.080 122.820 0.237 0.000 1.859 34 A HA -0.187 4.133 4.320 0.000 0.000 0.217 34 A C 2.783 180.432 177.584 0.109 0.000 1.198 34 A CA 2.673 54.806 52.037 0.160 0.000 0.629 34 A CB -1.234 17.827 19.000 0.102 0.000 0.830 34 A HN 0.507 nan 8.150 nan 0.000 0.446 35 A N -0.151 122.715 122.820 0.076 0.000 1.948 35 A HA -0.282 4.038 4.320 0.000 0.000 0.220 35 A C 2.021 179.628 177.584 0.039 0.000 1.177 35 A CA 2.383 54.444 52.037 0.040 0.000 0.636 35 A CB -0.803 18.212 19.000 0.025 0.000 0.815 35 A HN 0.602 nan 8.150 nan 0.000 0.449 36 N N 0.196 118.942 118.700 0.078 0.000 2.120 36 N HA -0.078 4.662 4.740 0.000 0.000 0.188 36 N C 1.786 177.308 175.510 0.021 0.000 1.024 36 N CA 1.838 54.931 53.050 0.071 0.000 0.852 36 N CB -0.477 38.097 38.487 0.145 0.000 1.003 36 N HN 0.376 nan 8.380 nan 0.000 0.424 37 A N 0.621 123.477 122.820 0.059 0.000 1.902 37 A HA -0.074 4.246 4.320 0.000 0.000 0.217 37 A C 2.050 179.574 177.584 -0.101 0.000 1.181 37 A CA 0.896 52.880 52.037 -0.088 0.000 0.623 37 A CB -0.665 18.389 19.000 0.091 0.000 0.818 37 A HN 0.278 nan 8.150 nan 0.000 0.443 38 L N -0.197 121.005 121.223 -0.034 0.000 2.043 38 L HA -0.156 4.184 4.340 0.000 0.000 0.212 38 L C 2.542 179.373 176.870 -0.066 0.000 1.075 38 L CA 1.935 56.746 54.840 -0.048 0.000 0.752 38 L CB -1.313 40.728 42.059 -0.030 0.000 0.891 38 L HN 0.414 nan 8.230 nan 0.000 0.432 39 R N -1.043 119.422 120.500 -0.058 0.000 2.189 39 R HA -0.126 4.214 4.340 0.000 0.000 0.223 39 R C 2.011 178.264 176.300 -0.078 0.000 1.092 39 R CA 0.942 57.006 56.100 -0.060 0.000 0.989 39 R CB -0.003 30.270 30.300 -0.045 0.000 0.876 39 R HN 0.576 nan 8.270 nan 0.000 0.457 40 Q N -0.573 119.158 119.800 -0.114 0.000 2.378 40 Q HA 0.248 4.588 4.340 0.000 0.000 0.229 40 Q C 0.144 176.051 176.000 -0.154 0.000 0.882 40 Q CA -0.086 55.635 55.803 -0.138 0.000 0.936 40 Q CB 0.724 29.350 28.738 -0.187 0.000 1.092 40 Q HN 0.148 nan 8.270 nan 0.000 0.535 41 A N 1.830 124.550 122.820 -0.167 0.000 2.520 41 A HA -0.041 4.279 4.320 0.000 0.000 0.245 41 A C 0.260 177.785 177.584 -0.099 0.000 1.072 41 A CA 0.027 51.973 52.037 -0.152 0.000 0.761 41 A CB 0.201 19.118 19.000 -0.138 0.000 1.004 41 A HN 0.131 nan 8.150 nan 0.000 0.499 42 D N 0.572 120.920 120.400 -0.086 0.000 2.277 42 D HA 0.040 4.680 4.640 0.000 0.000 0.208 42 D C 0.240 176.514 176.300 -0.043 0.000 0.962 42 D CA 1.326 55.292 54.000 -0.057 0.000 0.865 42 D CB 0.433 41.205 40.800 -0.048 0.000 0.939 42 D HN 0.308 nan 8.370 nan 0.000 0.510 43 V N 1.116 121.003 119.914 -0.045 0.000 2.612 43 V HA 0.347 4.467 4.120 0.000 0.000 0.301 43 V C -1.573 174.509 176.094 -0.020 0.000 1.059 43 V CA -0.724 61.563 62.300 -0.023 0.000 0.886 43 V CB 1.806 33.622 31.823 -0.012 0.000 1.007 43 V HN -0.148 nan 8.190 nan 0.000 0.426 44 I N 7.452 128.019 120.570 -0.005 0.000 2.388 44 I HA 0.376 4.546 4.170 0.000 0.000 0.281 44 I C -0.243 175.919 176.117 0.075 0.000 1.046 44 I CA -0.667 60.638 61.300 0.008 0.000 1.187 44 I CB 1.692 39.669 38.000 -0.037 0.000 1.351 44 I HN 0.358 nan 8.210 nan 0.000 0.472 45 V N 6.722 126.671 119.914 0.059 0.000 2.427 45 V HA 0.236 4.356 4.120 0.000 0.000 0.268 45 V C 0.200 176.332 176.094 0.064 0.000 1.046 45 V CA -0.242 62.090 62.300 0.055 0.000 0.970 45 V CB -0.102 31.735 31.823 0.022 0.000 1.001 45 V HN 0.676 nan 8.190 nan 0.000 0.476 46 H N 2.911 121.915 119.070 -0.111 0.000 2.946 46 H HA 0.749 5.305 4.556 0.000 0.000 0.365 46 H C -1.303 173.885 175.328 -0.233 0.000 1.197 46 H CA -1.084 54.868 56.048 -0.161 0.000 1.131 46 H CB 2.407 32.042 29.762 -0.211 0.000 1.849 46 H HN 0.606 nan 8.280 nan 0.000 0.555 47 D N -0.003 120.235 120.400 -0.271 0.000 2.650 47 D HA 0.413 5.053 4.640 0.000 0.000 0.255 47 D C 0.097 176.322 176.300 -0.125 0.000 1.135 47 D CA -0.717 53.160 54.000 -0.204 0.000 1.099 47 D CB -0.091 40.706 40.800 -0.005 0.000 1.273 47 D HN 0.748 nan 8.370 nan 0.000 0.628 48 A N -0.099 122.820 122.820 0.165 0.000 2.353 48 A HA 0.029 4.349 4.320 0.000 0.000 0.315 48 A C 0.011 177.660 177.584 0.108 0.000 1.307 48 A CA 0.413 52.566 52.037 0.193 0.000 1.294 48 A CB -1.706 17.386 19.000 0.154 0.000 0.769 48 A HN 0.409 nan 8.150 nan 0.000 0.428 49 L N 2.744 124.025 121.223 0.097 0.000 2.276 49 L HA 0.177 4.517 4.340 0.000 0.000 0.286 49 L C 1.454 178.362 176.870 0.063 0.000 1.061 49 L CA -0.791 54.088 54.840 0.065 0.000 0.807 49 L CB 1.603 43.687 42.059 0.042 0.000 1.177 49 L HN 0.459 nan 8.230 nan 0.000 0.429 50 V N 1.769 121.711 119.914 0.047 0.000 2.515 50 V HA -0.169 3.951 4.120 0.000 0.000 0.250 50 V C 0.642 176.751 176.094 0.026 0.000 1.058 50 V CA 1.310 63.632 62.300 0.037 0.000 1.064 50 V CB -0.720 31.118 31.823 0.025 0.000 0.675 50 V HN 0.766 nan 8.190 nan 0.000 0.461 51 N N -0.076 118.633 118.700 0.016 0.000 2.483 51 N HA 0.252 4.992 4.740 0.000 0.000 0.267 51 N C 0.040 175.545 175.510 -0.008 0.000 0.998 51 N CA -0.235 52.819 53.050 0.006 0.000 0.918 51 N CB 1.235 39.722 38.487 0.001 0.000 1.215 51 N HN 0.190 nan 8.380 nan 0.000 0.500 52 E N 1.184 121.381 120.200 -0.005 0.000 2.379 52 E HA -0.050 4.300 4.350 0.000 0.000 0.209 52 E C -0.308 176.265 176.600 -0.045 0.000 1.284 52 E CA 0.306 56.686 56.400 -0.033 0.000 1.333 52 E CB 0.278 29.976 29.700 -0.004 0.000 1.307 52 E HN 0.572 nan 8.360 nan 0.000 0.441 53 D N -1.104 119.274 120.400 -0.038 0.000 2.463 53 D HA -0.009 4.631 4.640 0.000 0.000 0.237 53 D C 1.514 177.790 176.300 -0.041 0.000 1.013 53 D CA 0.214 54.196 54.000 -0.030 0.000 0.910 53 D CB 0.155 40.948 40.800 -0.011 0.000 1.080 53 D HN 0.221 nan 8.370 nan 0.000 0.498 54 C N 0.734 120.006 119.300 -0.047 0.000 2.422 54 C HA -0.013 4.447 4.460 0.000 0.000 0.286 54 C C 2.429 177.374 174.990 -0.075 0.000 1.412 54 C CA 0.295 59.284 59.018 -0.049 0.000 1.786 54 C CB -1.372 26.343 27.740 -0.042 0.000 1.835 54 C HN 0.341 nan 8.230 nan 0.000 0.533 55 L N 0.409 121.566 121.223 -0.111 0.000 2.395 55 L HA -0.014 4.326 4.340 0.000 0.000 0.218 55 L C 2.483 179.297 176.870 -0.093 0.000 1.130 55 L CA 0.881 55.637 54.840 -0.139 0.000 0.826 55 L CB -0.664 41.262 42.059 -0.222 0.000 0.941 55 L HN 0.250 nan 8.230 nan 0.000 0.451 56 K N 0.625 120.984 120.400 -0.068 0.000 2.362 56 K HA -0.046 4.274 4.320 0.000 0.000 0.200 56 K C 1.924 178.496 176.600 -0.045 0.000 1.046 56 K CA 0.982 57.239 56.287 -0.049 0.000 0.952 56 K CB -0.020 32.459 32.500 -0.036 0.000 0.753 56 K HN 0.389 nan 8.250 nan 0.000 0.466 57 L N 0.761 121.955 121.223 -0.048 0.000 2.341 57 L HA 0.042 4.382 4.340 0.000 0.000 0.214 57 L C 0.895 177.736 176.870 -0.048 0.000 1.115 57 L CA -0.261 54.554 54.840 -0.043 0.000 0.820 57 L CB -0.171 41.867 42.059 -0.035 0.000 0.944 57 L HN -0.039 nan 8.230 nan 0.000 0.452 58 A N 1.487 124.273 122.820 -0.057 0.000 2.546 58 A HA 0.072 4.392 4.320 0.000 0.000 0.243 58 A C 0.351 177.904 177.584 -0.052 0.000 1.063 58 A CA -0.224 51.777 52.037 -0.060 0.000 0.757 58 A CB -0.162 18.796 19.000 -0.070 0.000 0.991 58 A HN 0.470 nan 8.150 nan 0.000 0.503 59 R N 2.869 123.338 120.500 -0.051 0.000 2.473 59 R HA 0.245 4.585 4.340 0.000 0.000 0.315 59 R C -2.632 173.644 176.300 -0.039 0.000 0.972 59 R CA -0.910 55.164 56.100 -0.044 0.000 1.047 59 R CB -0.665 29.608 30.300 -0.046 0.000 0.932 59 R HN 0.358 nan 8.270 nan 0.000 0.411 60 P HA 0.015 nan 4.420 nan 0.000 0.262 60 P C 0.561 177.846 177.300 -0.025 0.000 1.182 60 P CA 1.115 64.199 63.100 -0.028 0.000 0.761 60 P CB 0.814 32.499 31.700 -0.024 0.000 0.795 61 G N 1.397 110.184 108.800 -0.022 0.000 2.148 61 G HA2 0.023 3.983 3.960 0.000 0.000 0.203 61 G HA3 0.023 3.983 3.960 0.000 0.000 0.203 61 G C 0.119 175.006 174.900 -0.021 0.000 0.993 61 G CA -0.163 44.926 45.100 -0.018 0.000 0.661 61 G HN 0.833 nan 8.290 nan 0.000 0.518 62 A N 0.015 122.820 122.820 -0.025 0.000 2.271 62 A HA 0.800 5.120 4.320 0.000 0.000 0.317 62 A C 0.397 177.970 177.584 -0.018 0.000 1.245 62 A CA 0.067 52.088 52.037 -0.027 0.000 0.857 62 A CB 1.755 20.731 19.000 -0.041 0.000 1.175 62 A HN 1.604 nan 8.150 nan 0.000 0.512 63 V N 5.130 125.039 119.914 -0.008 0.000 2.479 63 V HA 0.265 4.385 4.120 0.000 0.000 0.281 63 V C -0.179 175.926 176.094 0.019 0.000 1.031 63 V CA 0.038 62.343 62.300 0.008 0.000 1.038 63 V CB -0.014 31.817 31.823 0.014 0.000 0.981 63 V HN 0.630 nan 8.190 nan 0.000 0.478 64 L N 7.599 128.842 121.223 0.034 0.000 2.260 64 L HA 0.537 4.877 4.340 0.000 0.000 0.289 64 L C 0.333 177.288 176.870 0.142 0.000 1.057 64 L CA -0.053 54.828 54.840 0.068 0.000 0.811 64 L CB 0.663 42.733 42.059 0.018 0.000 1.184 64 L HN 0.617 nan 8.230 nan 0.000 0.429 65 E N 2.898 123.189 120.200 0.151 0.000 2.191 65 E HA 0.341 4.691 4.350 0.000 0.000 0.278 65 E C -1.260 175.337 176.600 -0.006 0.000 0.972 65 E CA -0.618 55.845 56.400 0.105 0.000 0.804 65 E CB 2.379 32.115 29.700 0.060 0.000 1.110 65 E HN 0.335 nan 8.360 nan 0.000 0.394 66 F N 1.122 120.997 119.950 -0.124 0.000 2.405 66 F HA 0.315 4.842 4.527 0.000 0.000 0.355 66 F C 0.703 176.388 175.800 -0.191 0.000 1.121 66 F CA -0.256 57.562 58.000 -0.302 0.000 1.112 66 F CB 1.080 39.977 39.000 -0.172 0.000 1.126 66 F HN 0.592 nan 8.300 nan 0.000 0.481 67 A N 3.995 126.855 122.820 0.067 0.000 2.303 67 A HA 0.380 4.700 4.320 0.000 0.000 0.217 67 A C 1.085 178.746 177.584 0.129 0.000 1.205 67 A CA 0.439 52.519 52.037 0.071 0.000 0.875 67 A CB -0.535 18.463 19.000 -0.003 0.000 0.910 67 A HN 0.803 nan 8.150 nan 0.000 0.501 68 G N 0.394 109.375 108.800 0.302 0.000 2.510 68 G HA2 0.402 4.362 3.960 0.000 0.000 0.280 68 G HA3 0.402 4.362 3.960 0.000 0.000 0.280 68 G C -0.071 174.849 174.900 0.033 0.000 1.386 68 G CA -0.694 44.531 45.100 0.207 0.000 1.047 68 G HN 0.512 nan 8.290 nan 0.000 0.527 69 K N -0.089 120.300 120.400 -0.018 0.000 2.379 69 K HA 0.254 4.574 4.320 0.000 0.000 0.284 69 K C -0.447 176.041 176.600 -0.186 0.000 1.044 69 K CA 0.033 56.275 56.287 -0.075 0.000 0.974 69 K CB 1.180 33.658 32.500 -0.035 0.000 0.962 69 K HN 0.324 nan 8.250 nan 0.000 0.474 70 R N 2.771 123.177 120.500 -0.157 0.000 3.220 70 R HA 0.125 4.465 4.340 0.000 0.000 0.324 70 R C 0.684 176.910 176.300 -0.123 0.000 1.283 70 R CA 0.120 56.103 56.100 -0.195 0.000 1.387 70 R CB 0.663 30.857 30.300 -0.176 0.000 1.413 70 R HN 1.156 nan 8.270 nan 0.000 0.610 71 G N 0.956 109.693 108.800 -0.106 0.000 5.218 71 G HA2 -0.428 3.532 3.960 0.000 0.000 0.342 71 G HA3 -0.428 3.532 3.960 0.000 0.000 0.342 71 G C 0.713 175.584 174.900 -0.048 0.000 1.391 71 G CA 0.114 45.171 45.100 -0.071 0.000 1.096 71 G HN 0.649 nan 8.290 nan 0.000 0.831 75 S N 1.265 116.968 115.700 0.005 0.000 2.429 75 S HA 0.590 5.060 4.470 0.000 0.000 0.302 75 S C -2.264 172.344 174.600 0.013 0.000 1.115 75 S CA -0.852 57.352 58.200 0.006 0.000 1.095 75 S CB 0.407 63.617 63.200 0.017 0.000 0.987 75 S HN 0.351 nan 8.310 nan 0.000 0.474 76 P HA 0.143 nan 4.420 nan 0.000 0.265 76 P C -0.196 177.114 177.300 0.017 0.000 1.187 76 P CA -0.344 62.762 63.100 0.012 0.000 0.766 76 P CB 0.384 32.090 31.700 0.011 0.000 0.820 77 K N 2.153 122.563 120.400 0.016 0.000 2.382 77 K HA -0.034 4.286 4.320 0.000 0.000 0.275 77 K C 1.261 177.871 176.600 0.017 0.000 1.009 77 K CA 0.150 56.448 56.287 0.019 0.000 0.970 77 K CB 0.460 32.971 32.500 0.018 0.000 0.934 77 K HN 0.268 nan 8.250 nan 0.000 0.479 78 Q N 3.092 122.903 119.800 0.019 0.000 2.152 78 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 78 Q C 1.590 177.597 176.000 0.011 0.000 0.985 78 Q CA 1.988 57.801 55.803 0.016 0.000 0.863 78 Q CB -0.135 28.614 28.738 0.017 0.000 0.904 78 Q HN 0.635 nan 8.270 nan 0.000 0.422 79 R N 0.163 120.671 120.500 0.013 0.000 2.096 79 R HA -0.123 4.217 4.340 0.000 0.000 0.235 79 R C 1.510 177.812 176.300 0.004 0.000 1.127 79 R CA 1.842 57.949 56.100 0.011 0.000 0.968 79 R CB -0.332 29.979 30.300 0.018 0.000 0.861 79 R HN 0.393 nan 8.270 nan 0.000 0.440 80 D N -0.063 120.340 120.400 0.005 0.000 2.149 80 D HA -0.163 4.477 4.640 0.000 0.000 0.198 80 D C 1.838 178.135 176.300 -0.004 0.000 0.990 80 D CA 1.451 55.452 54.000 0.001 0.000 0.839 80 D CB -0.088 40.715 40.800 0.005 0.000 0.948 80 D HN 0.346 nan 8.370 nan 0.000 0.460 81 I N 0.800 121.370 120.570 0.000 0.000 2.233 81 I HA -0.206 3.964 4.170 0.000 0.000 0.243 81 I C 2.430 178.541 176.117 -0.011 0.000 1.093 81 I CA 0.645 61.945 61.300 -0.001 0.000 1.380 81 I CB -0.167 37.837 38.000 0.006 0.000 1.067 81 I HN -0.136 nan 8.210 nan 0.000 0.413 82 S N 1.117 116.810 115.700 -0.012 0.000 2.359 82 S HA -0.175 4.295 4.470 0.000 0.000 0.223 82 S C 2.031 176.599 174.600 -0.053 0.000 1.039 82 S CA 1.469 59.655 58.200 -0.023 0.000 1.042 82 S CB -0.503 62.689 63.200 -0.013 0.000 0.915 82 S HN 0.323 nan 8.310 nan 0.000 0.439 83 L N 0.885 122.072 121.223 -0.060 0.000 2.046 83 L HA -0.114 4.226 4.340 0.000 0.000 0.208 83 L C 2.693 179.506 176.870 -0.096 0.000 1.077 83 L CA 1.422 56.195 54.840 -0.112 0.000 0.747 83 L CB -0.443 41.571 42.059 -0.076 0.000 0.896 83 L HN 0.272 nan 8.230 nan 0.000 0.432 84 R N 0.820 121.290 120.500 -0.050 0.000 2.083 84 R HA -0.188 4.152 4.340 0.000 0.000 0.237 84 R C 2.234 178.513 176.300 -0.035 0.000 1.137 84 R CA 1.542 57.622 56.100 -0.034 0.000 0.951 84 R CB -0.527 29.765 30.300 -0.014 0.000 0.851 84 R HN 0.228 nan 8.270 nan 0.000 0.434 85 L N 0.095 121.300 121.223 -0.031 0.000 1.997 85 L HA -0.256 4.084 4.340 0.000 0.000 0.216 85 L C 2.457 179.310 176.870 -0.030 0.000 1.074 85 L CA 1.779 56.608 54.840 -0.019 0.000 0.763 85 L CB -0.723 41.330 42.059 -0.009 0.000 0.890 85 L HN 0.154 nan 8.230 nan 0.000 0.434 86 V N -0.356 119.513 119.914 -0.076 0.000 2.261 86 V HA -0.300 3.820 4.120 0.000 0.000 0.246 86 V C 2.524 178.573 176.094 -0.076 0.000 1.047 86 V CA 2.029 64.267 62.300 -0.104 0.000 1.015 86 V CB -0.597 31.048 31.823 -0.296 0.000 0.642 86 V HN 0.507 nan 8.190 nan 0.000 0.446 87 E N -0.066 120.081 120.200 -0.089 0.000 2.097 87 E HA -0.261 4.089 4.350 0.000 0.000 0.196 87 E C 2.226 178.811 176.600 -0.024 0.000 1.000 87 E CA 1.719 58.089 56.400 -0.051 0.000 0.804 87 E CB -0.143 29.529 29.700 -0.046 0.000 0.740 87 E HN 0.559 nan 8.360 nan 0.000 0.454 88 L N 0.067 121.278 121.223 -0.020 0.000 2.056 88 L HA -0.163 4.177 4.340 0.000 0.000 0.207 88 L C 2.663 179.531 176.870 -0.003 0.000 1.078 88 L CA 1.146 55.981 54.840 -0.008 0.000 0.749 88 L CB -0.394 41.662 42.059 -0.005 0.000 0.901 88 L HN 0.165 nan 8.230 nan 0.000 0.433 89 A N -0.178 122.644 122.820 0.002 0.000 1.969 89 A HA -0.180 4.140 4.320 0.000 0.000 0.218 89 A C 2.319 179.914 177.584 0.018 0.000 1.169 89 A CA 1.232 53.279 52.037 0.016 0.000 0.635 89 A CB -0.447 18.574 19.000 0.036 0.000 0.810 89 A HN 0.321 nan 8.150 nan 0.000 0.445 90 R N -0.558 119.950 120.500 0.013 0.000 2.189 90 R HA -0.023 4.317 4.340 0.000 0.000 0.223 90 R C 2.068 178.376 176.300 0.013 0.000 1.092 90 R CA 0.901 57.011 56.100 0.017 0.000 0.989 90 R CB -0.321 29.989 30.300 0.016 0.000 0.876 90 R HN 0.502 nan 8.270 nan 0.000 0.457 91 A N 0.035 122.859 122.820 0.006 0.000 2.167 91 A HA 0.164 4.484 4.320 0.000 0.000 0.214 91 A C 1.395 178.981 177.584 0.003 0.000 1.151 91 A CA 0.987 53.026 52.037 0.004 0.000 0.735 91 A CB 0.086 19.087 19.000 0.001 0.000 0.802 91 A HN 0.435 nan 8.150 nan 0.000 0.467 92 G N -1.032 107.771 108.800 0.004 0.000 2.154 92 G HA2 -0.182 3.778 3.960 0.000 0.000 0.186 92 G HA3 -0.182 3.778 3.960 0.000 0.000 0.186 92 G C -0.149 174.746 174.900 -0.007 0.000 1.000 92 G CA -0.072 45.029 45.100 0.002 0.000 0.664 92 G HN 0.403 nan 8.290 nan 0.000 0.513 93 N N 0.387 119.081 118.700 -0.009 0.000 2.444 93 N HA 0.303 5.043 4.740 0.000 0.000 0.255 93 N C 0.475 175.962 175.510 -0.038 0.000 1.255 93 N CA 0.029 53.065 53.050 -0.023 0.000 0.933 93 N CB 0.380 38.856 38.487 -0.019 0.000 1.143 93 N HN 0.330 nan 8.380 nan 0.000 0.453 94 R N 0.940 121.400 120.500 -0.068 0.000 2.235 94 R HA 0.290 4.630 4.340 0.000 0.000 0.338 94 R C -0.691 175.536 176.300 -0.122 0.000 1.087 94 R CA -0.462 55.564 56.100 -0.122 0.000 0.948 94 R CB 0.360 30.562 30.300 -0.162 0.000 1.099 94 R HN 0.212 nan 8.270 nan 0.000 0.483 95 V N 5.397 125.255 119.914 -0.094 0.000 2.383 95 V HA 0.265 4.385 4.120 0.000 0.000 0.275 95 V C 0.128 176.197 176.094 -0.042 0.000 1.036 95 V CA -0.640 61.635 62.300 -0.043 0.000 0.889 95 V CB 1.435 33.264 31.823 0.011 0.000 0.985 95 V HN 0.624 nan 8.190 nan 0.000 0.459 96 L N 5.486 126.690 121.223 -0.033 0.000 2.294 96 L HA 0.610 4.950 4.340 0.000 0.000 0.283 96 L C 0.112 177.006 176.870 0.039 0.000 1.015 96 L CA -0.809 54.034 54.840 0.004 0.000 0.831 96 L CB 1.227 43.264 42.059 -0.036 0.000 1.217 96 L HN 0.657 nan 8.230 nan 0.000 0.420 97 R N 5.431 125.974 120.500 0.072 0.000 2.296 97 R HA 0.333 4.673 4.340 0.000 0.000 0.327 97 R C -1.331 175.002 176.300 0.056 0.000 1.137 97 R CA -0.201 55.933 56.100 0.056 0.000 1.020 97 R CB 0.259 30.590 30.300 0.052 0.000 1.110 97 R HN 0.594 nan 8.270 nan 0.000 0.499 98 L N 5.413 126.667 121.223 0.052 0.000 2.278 98 L HA 0.365 4.705 4.340 0.000 0.000 0.287 98 L C -0.560 176.337 176.870 0.044 0.000 1.072 98 L CA -0.125 54.743 54.840 0.047 0.000 0.819 98 L CB 0.619 42.701 42.059 0.038 0.000 1.176 98 L HN 0.686 nan 8.230 nan 0.000 0.435 99 K N 3.608 124.028 120.400 0.033 0.000 2.270 99 K HA 0.437 4.757 4.320 0.000 0.000 0.255 99 K C 0.042 176.664 176.600 0.036 0.000 0.936 99 K CA -0.723 55.583 56.287 0.032 0.000 0.809 99 K CB 2.058 34.570 32.500 0.021 0.000 1.131 99 K HN 0.682 nan 8.250 nan 0.000 0.427 100 G N 0.905 109.733 108.800 0.048 0.000 2.441 100 G HA2 0.368 4.328 3.960 0.000 0.000 0.243 100 G HA3 0.368 4.328 3.960 0.000 0.000 0.243 100 G C 0.740 175.682 174.900 0.070 0.000 1.281 100 G CA 0.615 45.749 45.100 0.057 0.000 0.854 100 G HN 0.782 nan 8.290 nan 0.000 0.560 101 G N 1.337 110.178 108.800 0.069 0.000 2.543 101 G HA2 -0.269 3.691 3.960 0.000 0.000 0.286 101 G HA3 -0.269 3.691 3.960 0.000 0.000 0.286 101 G C 0.079 175.016 174.900 0.060 0.000 1.153 101 G CA 0.671 45.825 45.100 0.090 0.000 0.968 101 G HN 1.041 nan 8.290 nan 0.000 0.544 102 D N 0.849 121.285 120.400 0.061 0.000 2.619 102 D HA 0.537 5.177 4.640 0.000 0.000 0.241 102 D C -1.752 174.543 176.300 -0.008 0.000 1.087 102 D CA -1.548 52.457 54.000 0.009 0.000 0.851 102 D CB 2.109 42.919 40.800 0.016 0.000 1.474 102 D HN 0.025 nan 8.370 nan 0.000 0.478 103 P HA 0.071 nan 4.420 nan 0.000 0.223 103 P C 0.762 178.118 177.300 0.094 0.000 1.151 103 P CA 0.863 63.907 63.100 -0.093 0.000 0.787 103 P CB 0.094 31.602 31.700 -0.320 0.000 0.788 104 F N -2.114 117.787 119.950 -0.080 0.000 2.682 104 F HA 0.149 4.676 4.527 0.000 0.000 0.308 104 F C 0.332 175.994 175.800 -0.230 0.000 1.093 104 F CA -0.403 57.519 58.000 -0.131 0.000 1.244 104 F CB 0.976 39.906 39.000 -0.116 0.000 1.052 104 F HN -0.421 nan 8.300 nan 0.000 0.573 105 V N 1.635 121.516 119.914 -0.056 0.000 2.304 105 V HA 0.111 4.231 4.120 0.000 0.000 0.269 105 V C -0.088 175.824 176.094 -0.303 0.000 1.036 105 V CA -0.656 61.454 62.300 -0.317 0.000 0.840 105 V CB -0.341 31.368 31.823 -0.191 0.000 1.036 105 V HN 0.385 nan 8.190 nan 0.000 0.466 106 F N 2.809 122.661 119.950 -0.164 0.000 3.082 106 F HA -0.260 4.267 4.527 0.000 0.000 0.272 106 F C 1.661 177.423 175.800 -0.063 0.000 0.936 106 F CA 0.801 58.716 58.000 -0.140 0.000 0.920 106 F CB -1.132 37.728 39.000 -0.234 0.000 0.901 106 F HN 0.583 nan 8.300 nan 0.000 0.695 107 G N 0.033 108.872 108.800 0.066 0.000 3.651 107 G HA2 0.280 4.240 3.960 0.000 0.000 0.279 107 G HA3 0.280 4.240 3.960 0.000 0.000 0.279 107 G C 0.782 175.723 174.900 0.068 0.000 1.024 107 G CA -0.003 45.143 45.100 0.077 0.000 0.813 107 G HN 0.439 nan 8.290 nan 0.000 0.518 108 R N -0.797 119.739 120.500 0.060 0.000 3.804 108 R HA -0.251 4.089 4.340 0.000 0.000 0.286 108 R C 1.385 177.726 176.300 0.068 0.000 1.192 108 R CA 0.835 56.963 56.100 0.047 0.000 0.801 108 R CB -2.281 28.038 30.300 0.032 0.000 1.180 108 R HN 0.423 nan 8.270 nan 0.000 0.509 109 G N 0.835 109.719 108.800 0.141 0.000 2.418 109 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 109 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 109 G C 1.513 176.557 174.900 0.241 0.000 1.158 109 G CA 0.908 46.132 45.100 0.207 0.000 0.771 109 G HN 0.500 nan 8.290 nan 0.000 0.545 110 G N 0.355 109.259 108.800 0.173 0.000 2.418 110 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 110 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 110 G C 1.581 176.446 174.900 -0.058 0.000 1.158 110 G CA 1.013 46.082 45.100 -0.051 0.000 0.771 110 G HN 0.485 nan 8.290 nan 0.000 0.545 111 E N 0.425 120.605 120.200 -0.033 0.000 2.058 111 E HA -0.162 4.188 4.350 0.000 0.000 0.194 111 E C 2.448 179.026 176.600 -0.037 0.000 0.997 111 E CA 1.308 57.690 56.400 -0.030 0.000 0.801 111 E CB -0.114 29.580 29.700 -0.010 0.000 0.746 111 E HN 0.594 nan 8.360 nan 0.000 0.450 112 E N 0.481 120.664 120.200 -0.029 0.000 2.017 112 E HA -0.181 4.169 4.350 0.000 0.000 0.193 112 E C 2.150 178.676 176.600 -0.124 0.000 0.997 112 E CA 0.861 57.232 56.400 -0.048 0.000 0.804 112 E CB -0.198 29.486 29.700 -0.027 0.000 0.757 112 E HN 0.204 nan 8.360 nan 0.000 0.448 113 A N 1.374 124.071 122.820 -0.206 0.000 1.903 113 A HA -0.246 4.074 4.320 0.000 0.000 0.219 113 A C 2.181 179.544 177.584 -0.368 0.000 1.191 113 A CA 1.480 53.204 52.037 -0.522 0.000 0.638 113 A CB -0.773 17.865 19.000 -0.604 0.000 0.823 113 A HN 0.166 nan 8.150 nan 0.000 0.451 114 L N -0.269 120.843 121.223 -0.186 0.000 2.043 114 L HA -0.161 4.179 4.340 0.000 0.000 0.212 114 L C 2.717 179.562 176.870 -0.042 0.000 1.075 114 L CA 2.624 57.407 54.840 -0.096 0.000 0.752 114 L CB -1.098 40.922 42.059 -0.065 0.000 0.891 114 L HN 0.459 nan 8.230 nan 0.000 0.432 115 T N -1.087 113.455 114.554 -0.020 0.000 2.867 115 T HA -0.118 4.232 4.350 0.000 0.000 0.268 115 T C 1.829 176.593 174.700 0.108 0.000 1.057 115 T CA 0.726 62.867 62.100 0.069 0.000 1.136 115 T CB -0.158 68.743 68.868 0.055 0.000 0.874 115 T HN 0.043 nan 8.240 nan 0.000 0.466 116 L N 0.941 122.160 121.223 -0.006 0.000 2.046 116 L HA -0.009 4.331 4.340 0.000 0.000 0.208 116 L C 2.622 179.548 176.870 0.093 0.000 1.077 116 L CA 1.182 56.032 54.840 0.018 0.000 0.747 116 L CB -1.126 40.868 42.059 -0.107 0.000 0.896 116 L HN 0.124 nan 8.230 nan 0.000 0.432 117 V N -0.686 119.253 119.914 0.042 0.000 2.343 117 V HA -0.284 3.836 4.120 0.000 0.000 0.247 117 V C 2.414 178.554 176.094 0.077 0.000 1.051 117 V CA 1.517 63.882 62.300 0.108 0.000 1.036 117 V CB -0.490 31.384 31.823 0.086 0.000 0.654 117 V HN 0.497 nan 8.190 nan 0.000 0.451 118 E N -1.207 119.020 120.200 0.045 0.000 2.455 118 E HA -0.206 4.144 4.350 0.000 0.000 0.202 118 E C 1.072 177.589 176.600 -0.138 0.000 1.045 118 E CA 0.717 57.090 56.400 -0.046 0.000 0.872 118 E CB 0.010 29.678 29.700 -0.054 0.000 0.792 118 E HN 0.658 nan 8.360 nan 0.000 0.542 119 H N -0.426 118.662 119.070 0.030 0.000 2.750 119 H HA 0.094 4.650 4.556 -0.000 0.000 0.252 119 H C -0.415 174.936 175.328 0.038 0.000 1.176 119 H CA -0.086 55.979 56.048 0.030 0.000 0.987 119 H CB 0.548 30.324 29.762 0.024 0.000 1.810 119 H HN 0.118 nan 8.280 nan 0.000 0.630 120 Q N 1.557 121.434 119.800 0.130 0.000 2.472 120 Q HA 0.237 4.577 4.340 0.000 0.000 0.227 120 Q C 0.002 176.082 176.000 0.134 0.000 1.156 120 Q CA -0.338 55.535 55.803 0.117 0.000 0.924 120 Q CB 1.419 30.202 28.738 0.075 0.000 1.354 120 Q HN 0.023 nan 8.270 nan 0.000 0.525 121 V N 4.448 124.461 119.914 0.166 0.000 2.407 121 V HA 0.264 4.384 4.120 0.000 0.000 0.278 121 V C -2.000 174.229 176.094 0.224 0.000 1.037 121 V CA -1.956 60.441 62.300 0.163 0.000 0.900 121 V CB 1.143 33.051 31.823 0.143 0.000 0.983 121 V HN 0.531 nan 8.190 nan 0.000 0.459 122 P HA 0.261 nan 4.420 nan 0.000 0.266 122 P C -0.877 176.582 177.300 0.265 0.000 1.195 122 P CA 0.216 63.413 63.100 0.162 0.000 0.768 122 P CB 0.211 31.969 31.700 0.096 0.000 0.838 123 F N -0.229 119.751 119.950 0.050 0.000 2.654 123 F HA 0.708 5.235 4.527 0.000 0.000 0.308 123 F C -1.123 174.601 175.800 -0.128 0.000 1.108 123 F CA -1.410 56.611 58.000 0.034 0.000 0.957 123 F CB 1.752 40.775 39.000 0.038 0.000 1.309 123 F HN 0.135 nan 8.300 nan 0.000 0.446 124 R N 3.127 123.482 120.500 -0.242 0.000 2.670 124 R HA 0.681 5.021 4.340 0.000 0.000 0.289 124 R C -1.604 174.555 176.300 -0.234 0.000 0.965 124 R CA -0.835 54.907 56.100 -0.597 0.000 0.899 124 R CB 1.523 30.946 30.300 -1.462 0.000 1.173 124 R HN 0.743 nan 8.270 nan 0.000 0.456 125 I N 4.359 124.795 120.570 -0.224 0.000 2.353 125 I HA 0.251 4.421 4.170 0.000 0.000 0.293 125 I C -0.232 175.684 176.117 -0.334 0.000 0.992 125 I CA -0.704 60.444 61.300 -0.254 0.000 1.268 125 I CB 1.611 39.416 38.000 -0.326 0.000 1.387 125 I HN 0.366 nan 8.210 nan 0.000 0.478 126 V N 8.697 128.454 119.914 -0.262 0.000 2.266 126 V HA 0.254 4.374 4.120 0.000 0.000 0.271 126 V C -2.120 173.892 176.094 -0.136 0.000 1.032 126 V CA -1.704 60.481 62.300 -0.191 0.000 0.806 126 V CB 1.376 33.151 31.823 -0.080 0.000 1.052 126 V HN 0.589 nan 8.190 nan 0.000 0.449 127 P HA 0.126 nan 4.420 nan 0.000 0.264 127 P C 0.321 177.601 177.300 -0.033 0.000 1.173 127 P CA 0.731 63.774 63.100 -0.095 0.000 0.761 127 P CB 0.616 32.283 31.700 -0.054 0.000 0.794 128 G N 2.024 110.812 108.800 -0.021 0.000 2.658 128 G HA2 0.554 4.514 3.960 0.000 0.000 0.292 128 G HA3 0.554 4.514 3.960 0.000 0.000 0.292 128 G C -0.921 173.999 174.900 0.034 0.000 1.320 128 G CA -0.702 44.406 45.100 0.014 0.000 0.933 128 G HN 0.330 nan 8.290 nan 0.000 0.476 129 I N 1.163 121.760 120.570 0.046 0.000 2.668 129 I HA 0.132 4.302 4.170 0.000 0.000 0.285 129 I C 1.078 177.247 176.117 0.087 0.000 1.168 129 I CA 0.306 61.644 61.300 0.064 0.000 1.424 129 I CB 0.641 38.672 38.000 0.051 0.000 1.377 129 I HN 0.293 nan 8.210 nan 0.000 0.560 130 T N 4.631 119.267 114.554 0.137 0.000 2.907 130 T HA 0.501 4.851 4.350 0.000 0.000 0.284 130 T C 1.147 175.982 174.700 0.226 0.000 1.004 130 T CA -0.049 62.186 62.100 0.226 0.000 1.063 130 T CB 1.405 70.453 68.868 0.300 0.000 0.992 130 T HN 0.705 nan 8.240 nan 0.000 0.483 131 A N 3.516 126.475 122.820 0.231 0.000 1.930 131 A HA 0.147 4.467 4.320 0.000 0.000 0.217 131 A C 2.414 180.000 177.584 0.003 0.000 1.175 131 A CA 1.911 53.987 52.037 0.065 0.000 0.627 131 A CB -1.359 17.637 19.000 -0.007 0.000 0.815 131 A HN 1.030 nan 8.150 nan 0.000 0.443 132 G N -0.082 108.757 108.800 0.065 0.000 2.545 132 G HA2 -0.263 3.697 3.960 0.000 0.000 0.222 132 G HA3 -0.263 3.697 3.960 0.000 0.000 0.222 132 G C 1.403 176.448 174.900 0.243 0.000 1.126 132 G CA 1.604 46.779 45.100 0.125 0.000 0.754 132 G HN 0.528 nan 8.290 nan 0.000 0.583 133 I N -0.712 120.053 120.570 0.324 0.000 3.393 133 I HA 0.224 4.394 4.170 0.000 0.000 0.250 133 I C 2.958 179.190 176.117 0.192 0.000 1.122 133 I CA 0.661 62.125 61.300 0.273 0.000 1.484 133 I CB -0.422 37.749 38.000 0.286 0.000 1.468 133 I HN 0.119 nan 8.210 nan 0.000 0.461 134 G N 0.649 109.550 108.800 0.169 0.000 2.402 134 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 134 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 134 G C 1.686 176.682 174.900 0.160 0.000 1.162 134 G CA 0.873 46.078 45.100 0.176 0.000 0.777 134 G HN 0.473 nan 8.290 nan 0.000 0.539 135 G N 1.151 109.979 108.800 0.048 0.000 2.491 135 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 135 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 135 G C 1.804 176.761 174.900 0.095 0.000 1.180 135 G CA 0.879 45.982 45.100 0.005 0.000 0.774 135 G HN 0.408 nan 8.290 nan 0.000 0.562 136 L N 0.683 121.953 121.223 0.079 0.000 2.042 136 L HA -0.124 4.216 4.340 0.000 0.000 0.210 136 L C 3.448 180.420 176.870 0.170 0.000 1.076 136 L CA 1.038 55.926 54.840 0.080 0.000 0.749 136 L CB -0.497 41.581 42.059 0.032 0.000 0.893 136 L HN 0.342 nan 8.230 nan 0.000 0.432 137 A N -0.821 122.151 122.820 0.253 0.000 1.978 137 A HA -0.247 4.073 4.320 0.000 0.000 0.220 137 A C 1.852 179.741 177.584 0.509 0.000 1.170 137 A CA 1.476 53.728 52.037 0.359 0.000 0.636 137 A CB -0.774 18.447 19.000 0.368 0.000 0.810 137 A HN 0.417 nan 8.150 nan 0.000 0.448 138 Y N -0.905 119.520 120.300 0.209 0.000 2.578 138 Y HA 0.281 4.831 4.550 0.000 0.000 0.297 138 Y C 2.123 177.937 175.900 -0.143 0.000 1.176 138 Y CA 0.037 58.175 58.100 0.063 0.000 1.315 138 Y CB -0.188 38.286 38.460 0.023 0.000 1.031 138 Y HN 0.339 nan 8.280 nan 0.000 0.524 139 A N -1.410 121.462 122.820 0.088 0.000 2.431 139 A HA 0.514 4.834 4.320 0.000 0.000 0.239 139 A C 1.766 179.351 177.584 0.001 0.000 1.230 139 A CA 0.441 52.472 52.037 -0.010 0.000 0.928 139 A CB -0.411 18.596 19.000 0.012 0.000 1.006 139 A HN 0.402 nan 8.150 nan 0.000 0.520 140 G N -0.231 108.623 108.800 0.090 0.000 2.149 140 G HA2 -0.201 3.759 3.960 0.000 0.000 0.235 140 G HA3 -0.201 3.759 3.960 0.000 0.000 0.235 140 G C -0.110 174.847 174.900 0.095 0.000 1.018 140 G CA 0.357 45.542 45.100 0.141 0.000 0.728 140 G HN 0.529 nan 8.290 nan 0.000 0.508 141 I N 1.217 121.842 120.570 0.091 0.000 2.390 141 I HA 0.316 4.486 4.170 0.000 0.000 0.283 141 I C -2.290 173.872 176.117 0.075 0.000 1.016 141 I CA -2.455 58.877 61.300 0.053 0.000 1.151 141 I CB 2.094 40.105 38.000 0.018 0.000 1.293 141 I HN -0.157 nan 8.210 nan 0.000 0.458 142 P HA 0.048 nan 4.420 nan 0.000 0.276 142 P C 0.792 178.144 177.300 0.085 0.000 1.230 142 P CA -0.148 63.010 63.100 0.096 0.000 0.776 142 P CB 1.423 33.189 31.700 0.111 0.000 0.888 143 V N 2.419 122.399 119.914 0.110 0.000 3.141 143 V HA -0.051 4.069 4.120 0.000 0.000 0.265 143 V C 0.599 176.764 176.094 0.118 0.000 1.126 143 V CA 1.960 64.331 62.300 0.118 0.000 1.141 143 V CB -0.355 31.593 31.823 0.208 0.000 0.743 143 V HN 0.619 nan 8.190 nan 0.000 0.492 144 T N -0.709 113.912 114.554 0.112 0.000 2.982 144 T HA 0.458 4.808 4.350 0.000 0.000 0.321 144 T C -1.649 173.128 174.700 0.129 0.000 1.229 144 T CA -0.376 61.778 62.100 0.091 0.000 1.044 144 T CB 1.344 70.255 68.868 0.071 0.000 1.184 144 T HN 0.346 nan 8.240 nan 0.000 0.477 145 H N 2.395 121.436 119.070 -0.047 0.000 3.174 145 H HA 0.196 4.752 4.556 0.000 0.000 0.307 145 H C 0.838 176.100 175.328 -0.111 0.000 1.116 145 H CA -0.373 55.643 56.048 -0.053 0.000 1.489 145 H CB 1.208 30.958 29.762 -0.021 0.000 2.104 145 H HN 0.750 nan 8.280 nan 0.000 0.414 146 R N 2.823 123.118 120.500 -0.342 0.000 2.153 146 R HA -0.199 4.141 4.340 0.000 0.000 0.252 146 R C 0.437 176.655 176.300 -0.136 0.000 1.158 146 R CA 2.475 58.393 56.100 -0.303 0.000 0.975 146 R CB 0.119 30.291 30.300 -0.214 0.000 0.871 146 R HN 0.555 nan 8.270 nan 0.000 0.450 147 E N -0.699 119.495 120.200 -0.011 0.000 2.482 147 E HA -0.038 4.312 4.350 0.000 0.000 0.196 147 E C 1.205 177.877 176.600 0.120 0.000 1.047 147 E CA 0.643 57.106 56.400 0.105 0.000 0.869 147 E CB 0.580 30.381 29.700 0.167 0.000 0.836 147 E HN 0.218 nan 8.360 nan 0.000 0.520 148 V N -0.162 119.815 119.914 0.106 0.000 3.058 148 V HA 0.135 4.255 4.120 0.000 0.000 0.233 148 V C -0.010 176.122 176.094 0.062 0.000 1.255 148 V CA 0.665 63.017 62.300 0.087 0.000 1.267 148 V CB 0.251 32.127 31.823 0.090 0.000 1.049 148 V HN 0.327 nan 8.190 nan 0.000 0.486 149 N N -1.873 116.826 118.700 -0.002 0.000 2.484 149 N HA 0.385 5.125 4.740 0.000 0.000 0.269 149 N C -0.670 174.738 175.510 -0.171 0.000 1.237 149 N CA -0.588 52.469 53.050 0.011 0.000 0.838 149 N CB 1.590 40.105 38.487 0.046 0.000 1.593 149 N HN 0.068 nan 8.380 nan 0.000 0.485 150 H N -0.630 118.471 119.070 0.053 0.000 3.058 150 H HA 0.588 5.144 4.556 -0.000 0.000 0.266 150 H C -0.567 174.792 175.328 0.051 0.000 1.135 150 H CA 0.175 56.250 56.048 0.044 0.000 1.174 150 H CB 1.157 30.938 29.762 0.031 0.000 1.581 150 H HN 0.731 nan 8.280 nan 0.000 0.553 151 A N 0.607 123.511 122.820 0.141 0.000 2.469 151 A HA 0.764 5.084 4.320 0.000 0.000 0.299 151 A C -1.355 176.302 177.584 0.121 0.000 1.098 151 A CA -0.684 51.424 52.037 0.118 0.000 0.737 151 A CB 1.545 20.610 19.000 0.108 0.000 1.312 151 A HN 0.023 nan 8.150 nan 0.000 0.414 152 V N -0.409 119.597 119.914 0.154 0.000 2.851 152 V HA 0.626 4.746 4.120 0.000 0.000 0.307 152 V C -0.426 175.832 176.094 0.274 0.000 1.129 152 V CA -0.582 61.840 62.300 0.204 0.000 0.932 152 V CB 1.563 33.581 31.823 0.325 0.000 1.024 152 V HN 0.844 nan 8.190 nan 0.000 0.426 153 T N 4.428 119.125 114.554 0.239 0.000 2.758 153 T HA 0.667 5.017 4.350 0.000 0.000 0.285 153 T C -0.607 174.315 174.700 0.370 0.000 0.981 153 T CA 0.019 62.284 62.100 0.274 0.000 0.965 153 T CB 0.483 69.440 68.868 0.149 0.000 0.927 153 T HN 0.414 nan 8.240 nan 0.000 0.448 154 F N 4.474 124.526 119.950 0.169 0.000 2.404 154 F HA 0.671 5.198 4.527 -0.000 0.000 0.339 154 F C 0.398 176.402 175.800 0.340 0.000 1.105 154 F CA -1.055 57.126 58.000 0.302 0.000 1.087 154 F CB 1.109 40.314 39.000 0.342 0.000 1.143 154 F HN 0.241 nan 8.300 nan 0.000 0.491 155 L N 0.400 121.889 121.223 0.442 0.000 2.491 155 L HA 0.698 5.038 4.340 0.000 0.000 0.254 155 L C -1.465 175.256 176.870 -0.249 0.000 1.048 155 L CA -0.641 54.311 54.840 0.186 0.000 0.855 155 L CB 2.190 44.283 42.059 0.057 0.000 1.466 155 L HN 0.428 nan 8.230 nan 0.000 0.409 156 T N 0.560 114.794 114.554 -0.534 0.000 2.794 156 T HA 0.509 4.859 4.350 0.000 0.000 0.280 156 T C 0.741 175.401 174.700 -0.067 0.000 0.987 156 T CA 0.102 61.907 62.100 -0.491 0.000 0.993 156 T CB 1.537 70.059 68.868 -0.577 0.000 0.939 156 T HN 0.879 nan 8.240 nan 0.000 0.449 157 G N -0.078 108.762 108.800 0.067 0.000 3.189 157 G HA2 0.002 3.962 3.960 0.000 0.000 0.225 157 G HA3 0.002 3.962 3.960 0.000 0.000 0.225 157 G C 1.025 176.098 174.900 0.288 0.000 1.159 157 G CA -0.129 45.102 45.100 0.218 0.000 0.763 157 G HN 0.836 nan 8.290 nan 0.000 0.549 158 H N 1.388 120.528 119.070 0.117 0.000 2.319 158 H HA -0.068 4.488 4.556 0.000 0.000 0.299 158 H C 1.046 176.504 175.328 0.218 0.000 1.092 158 H CA 1.769 57.913 56.048 0.159 0.000 1.302 158 H CB 0.356 30.161 29.762 0.071 0.000 1.373 158 H HN 0.253 nan 8.280 nan 0.000 0.497 159 D N -0.563 119.897 120.400 0.100 0.000 2.427 159 D HA 0.084 4.724 4.640 0.000 0.000 0.224 159 D C -0.098 176.155 176.300 -0.078 0.000 1.157 159 D CA 0.166 54.151 54.000 -0.026 0.000 0.828 159 D CB 0.400 41.218 40.800 0.031 0.000 0.974 159 D HN 0.201 nan 8.370 nan 0.000 0.498 160 S N 0.348 115.980 115.700 -0.114 0.000 2.560 160 S HA 0.026 4.496 4.470 0.000 0.000 0.227 160 S C 1.683 176.024 174.600 -0.431 0.000 1.280 160 S CA -0.447 57.702 58.200 -0.085 0.000 1.260 160 S CB 0.563 63.904 63.200 0.235 0.000 1.002 160 S HN 0.230 nan 8.310 nan 0.000 0.509 161 S N 1.328 116.607 115.700 -0.703 0.000 2.402 161 S HA 0.187 4.657 4.470 0.000 0.000 0.229 161 S C 1.451 175.908 174.600 -0.239 0.000 1.021 161 S CA 0.688 58.468 58.200 -0.700 0.000 0.974 161 S CB -0.276 62.640 63.200 -0.472 0.000 0.800 161 S HN 1.108 nan 8.310 nan 0.000 0.484 162 G N 0.489 109.191 108.800 -0.163 0.000 2.468 162 G HA2 0.023 3.983 3.960 0.000 0.000 0.143 162 G HA3 0.023 3.983 3.960 0.000 0.000 0.143 162 G C -0.705 174.158 174.900 -0.062 0.000 1.065 162 G CA -0.051 44.994 45.100 -0.092 0.000 0.776 162 G HN 0.604 nan 8.290 nan 0.000 0.486 163 L N -0.998 120.192 121.223 -0.056 0.000 2.654 163 L HA 0.690 5.030 4.340 0.000 0.000 0.257 163 L C 0.757 177.615 176.870 -0.020 0.000 1.093 163 L CA -1.286 53.532 54.840 -0.038 0.000 0.903 163 L CB 1.730 43.760 42.059 -0.049 0.000 1.520 163 L HN 0.122 nan 8.230 nan 0.000 0.402 164 V N 3.197 123.104 119.914 -0.012 0.000 2.899 164 V HA -0.083 4.037 4.120 0.000 0.000 0.293 164 V C -1.958 174.136 176.094 0.001 0.000 1.114 164 V CA -0.160 62.138 62.300 -0.003 0.000 1.270 164 V CB -1.096 30.725 31.823 -0.003 0.000 0.814 164 V HN 0.476 nan 8.190 nan 0.000 0.457 165 P HA 0.405 nan 4.420 nan 0.000 0.285 165 P C -0.420 176.903 177.300 0.038 0.000 1.280 165 P CA -0.913 62.207 63.100 0.033 0.000 0.862 165 P CB 0.733 32.463 31.700 0.051 0.000 1.153 166 D N -0.071 120.369 120.400 0.066 0.000 2.406 166 D HA 0.024 4.664 4.640 0.000 0.000 0.234 166 D C 0.912 177.223 176.300 0.018 0.000 1.196 166 D CA 0.485 54.513 54.000 0.047 0.000 0.881 166 D CB 0.342 41.184 40.800 0.070 0.000 1.205 166 D HN 0.416 nan 8.370 nan 0.000 0.453 167 R N 1.927 122.422 120.500 -0.009 0.000 4.138 167 R HA 0.349 4.689 4.340 0.000 0.000 0.206 167 R C 0.210 176.451 176.300 -0.097 0.000 1.667 167 R CA -0.045 56.034 56.100 -0.034 0.000 1.481 167 R CB -1.003 29.282 30.300 -0.025 0.000 1.388 167 R HN 0.393 nan 8.270 nan 0.000 0.776 168 I N 1.157 121.630 120.570 -0.161 0.000 2.436 168 I HA 0.227 4.397 4.170 0.000 0.000 0.289 168 I C -0.423 175.481 176.117 -0.354 0.000 1.010 168 I CA -1.153 59.909 61.300 -0.396 0.000 1.098 168 I CB 2.309 39.833 38.000 -0.794 0.000 1.266 168 I HN 0.347 nan 8.210 nan 0.000 0.434 169 N N 5.741 124.283 118.700 -0.264 0.000 2.508 169 N HA 0.059 4.799 4.740 0.000 0.000 0.253 169 N C 0.468 175.891 175.510 -0.145 0.000 1.145 169 N CA 0.114 53.090 53.050 -0.123 0.000 0.973 169 N CB 0.280 38.728 38.487 -0.065 0.000 1.305 169 N HN 0.527 nan 8.380 nan 0.000 0.506 170 W N 1.705 123.014 121.300 0.015 0.000 2.358 170 W HA -0.191 4.469 4.660 -0.000 0.000 0.303 170 W C 2.306 178.835 176.519 0.017 0.000 1.208 170 W CA 0.734 58.088 57.345 0.016 0.000 1.274 170 W CB -0.021 29.445 29.460 0.010 0.000 1.138 170 W HN 0.564 nan 8.180 nan 0.000 0.515 171 Q N 0.425 120.361 119.800 0.227 0.000 2.084 171 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 171 Q C 2.336 178.393 176.000 0.094 0.000 0.978 171 Q CA 2.444 58.332 55.803 0.141 0.000 0.844 171 Q CB -0.974 27.825 28.738 0.100 0.000 0.898 171 Q HN 0.179 nan 8.270 nan 0.000 0.426 172 G N 0.529 109.363 108.800 0.057 0.000 2.446 172 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 172 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 172 G C 1.436 176.353 174.900 0.030 0.000 1.168 172 G CA 1.004 46.120 45.100 0.027 0.000 0.771 172 G HN 0.415 nan 8.290 nan 0.000 0.551 173 I N 1.354 121.933 120.570 0.015 0.000 2.252 173 I HA -0.103 4.067 4.170 0.000 0.000 0.245 173 I C 3.210 179.387 176.117 0.101 0.000 1.102 173 I CA 1.097 62.413 61.300 0.027 0.000 1.385 173 I CB -0.081 37.877 38.000 -0.070 0.000 1.064 173 I HN 0.231 nan 8.210 nan 0.000 0.414 174 A N -0.647 122.263 122.820 0.151 0.000 1.908 174 A HA -0.235 4.085 4.320 0.000 0.000 0.218 174 A C 2.461 180.099 177.584 0.090 0.000 1.181 174 A CA 2.469 54.588 52.037 0.136 0.000 0.627 174 A CB -0.801 18.284 19.000 0.142 0.000 0.818 174 A HN 0.409 nan 8.150 nan 0.000 0.445 175 S N -0.915 114.830 115.700 0.075 0.000 2.388 175 S HA 0.071 4.541 4.470 0.000 0.000 0.223 175 S C 2.089 176.722 174.600 0.055 0.000 1.034 175 S CA 0.739 58.974 58.200 0.058 0.000 0.963 175 S CB -0.516 62.714 63.200 0.049 0.000 0.827 175 S HN 0.760 nan 8.310 nan 0.000 0.481 176 G N 1.052 109.884 108.800 0.053 0.000 2.442 176 G HA2 -0.062 3.898 3.960 0.000 0.000 0.219 176 G HA3 -0.062 3.898 3.960 0.000 0.000 0.219 176 G C 0.254 175.192 174.900 0.064 0.000 1.141 176 G CA 0.797 45.928 45.100 0.051 0.000 0.763 176 G HN 0.520 nan 8.290 nan 0.000 0.554 177 S N -0.380 115.363 115.700 0.072 0.000 2.546 177 S HA 0.457 4.927 4.470 0.000 0.000 0.272 177 S C -2.326 172.319 174.600 0.075 0.000 1.140 177 S CA -0.911 57.338 58.200 0.081 0.000 0.920 177 S CB 2.803 66.059 63.200 0.094 0.000 1.083 177 S HN -0.040 nan 8.310 nan 0.000 0.476 178 P HA 0.061 nan 4.420 nan 0.000 0.230 178 P C -0.210 177.121 177.300 0.051 0.000 1.158 178 P CA 0.537 63.675 63.100 0.062 0.000 0.769 178 P CB 0.055 31.795 31.700 0.067 0.000 0.807 179 V N 2.053 121.999 119.914 0.054 0.000 2.448 179 V HA 0.279 4.399 4.120 0.000 0.000 0.295 179 V C -0.030 176.080 176.094 0.027 0.000 1.025 179 V CA -0.735 61.584 62.300 0.032 0.000 0.859 179 V CB 2.132 33.974 31.823 0.032 0.000 0.988 179 V HN -0.139 nan 8.190 nan 0.000 0.431 180 I N 5.301 125.870 120.570 -0.002 0.000 2.404 180 I HA 0.531 4.701 4.170 0.000 0.000 0.293 180 I C -0.238 175.815 176.117 -0.106 0.000 0.992 180 I CA -0.837 60.458 61.300 -0.008 0.000 1.149 180 I CB 1.693 39.721 38.000 0.047 0.000 1.315 180 I HN 0.226 nan 8.210 nan 0.000 0.446 181 V N 7.062 126.859 119.914 -0.195 0.000 2.409 181 V HA 0.494 4.614 4.120 0.000 0.000 0.291 181 V C 0.053 176.043 176.094 -0.172 0.000 1.020 181 V CA -0.467 61.621 62.300 -0.353 0.000 0.848 181 V CB 1.755 33.062 31.823 -0.861 0.000 0.990 181 V HN 0.624 nan 8.190 nan 0.000 0.430 182 M N 5.506 125.018 119.600 -0.148 0.000 2.190 182 M HA 0.550 5.030 4.480 0.000 0.000 0.312 182 M C -1.517 174.760 176.300 -0.038 0.000 0.990 182 M CA -0.490 54.806 55.300 -0.008 0.000 0.927 182 M CB 1.926 34.531 32.600 0.007 0.000 1.571 182 M HN 0.464 nan 8.290 nan 0.000 0.427 183 Y N 2.554 122.795 120.300 -0.099 0.000 2.334 183 Y HA 0.465 5.015 4.550 -0.000 0.000 0.328 183 Y C 0.787 176.632 175.900 -0.091 0.000 1.130 183 Y CA -0.560 57.495 58.100 -0.076 0.000 1.163 183 Y CB 1.350 39.762 38.460 -0.080 0.000 1.207 183 Y HN 0.740 nan 8.280 nan 0.000 0.471 184 M N 1.017 120.690 119.600 0.122 0.000 2.427 184 M HA -0.267 4.213 4.480 0.000 0.000 0.204 184 M C -0.000 176.368 176.300 0.115 0.000 0.413 184 M CA 0.896 56.261 55.300 0.108 0.000 0.507 184 M CB -1.301 31.357 32.600 0.096 0.000 1.823 184 M HN 0.746 nan 8.290 nan 0.000 0.859 185 A N -1.144 121.731 122.820 0.092 0.000 2.508 185 A HA 0.326 4.646 4.320 0.000 0.000 0.257 185 A C 1.573 179.224 177.584 0.112 0.000 1.226 185 A CA -0.288 51.815 52.037 0.110 0.000 0.947 185 A CB 0.210 19.262 19.000 0.086 0.000 1.079 185 A HN 0.528 nan 8.150 nan 0.000 0.531 186 M N -0.102 119.556 119.600 0.096 0.000 2.098 186 M HA -0.066 4.414 4.480 0.000 0.000 0.262 186 M C 2.018 178.322 176.300 0.006 0.000 1.072 186 M CA 1.445 56.806 55.300 0.102 0.000 1.133 186 M CB -0.969 31.682 32.600 0.084 0.000 1.344 186 M HN 0.430 nan 8.290 nan 0.000 0.414 187 K N -0.166 120.167 120.400 -0.110 0.000 2.059 187 K HA -0.203 4.117 4.320 0.000 0.000 0.212 187 K C 1.369 177.856 176.600 -0.189 0.000 1.050 187 K CA 1.397 57.536 56.287 -0.247 0.000 0.927 187 K CB -0.068 32.110 32.500 -0.536 0.000 0.714 187 K HN 0.425 nan 8.250 nan 0.000 0.447 188 H N -0.655 118.431 119.070 0.028 0.000 2.505 188 H HA 0.036 4.592 4.556 -0.000 0.000 0.289 188 H C 1.387 176.713 175.328 -0.002 0.000 1.052 188 H CA -0.130 55.922 56.048 0.006 0.000 1.156 188 H CB 0.278 30.047 29.762 0.012 0.000 1.507 188 H HN 0.150 nan 8.280 nan 0.000 0.548 189 I N 1.274 121.910 120.570 0.109 0.000 2.163 189 I HA -0.162 4.008 4.170 0.000 0.000 0.243 189 I C 2.457 178.599 176.117 0.042 0.000 1.085 189 I CA 1.369 62.728 61.300 0.098 0.000 1.347 189 I CB -0.749 37.359 38.000 0.181 0.000 1.044 189 I HN 0.298 nan 8.210 nan 0.000 0.408 190 G N -0.024 108.795 108.800 0.031 0.000 2.599 190 G HA2 -0.363 3.597 3.960 0.000 0.000 0.219 190 G HA3 -0.363 3.597 3.960 0.000 0.000 0.219 190 G C 1.702 176.574 174.900 -0.047 0.000 1.193 190 G CA 1.253 46.351 45.100 -0.004 0.000 0.778 190 G HN 0.632 nan 8.290 nan 0.000 0.589 191 A N -0.110 122.677 122.820 -0.055 0.000 1.970 191 A HA 0.278 4.598 4.320 0.000 0.000 0.216 191 A C 2.408 179.825 177.584 -0.278 0.000 1.170 191 A CA 1.025 52.981 52.037 -0.135 0.000 0.645 191 A CB -0.197 18.734 19.000 -0.115 0.000 0.816 191 A HN 0.367 nan 8.150 nan 0.000 0.447 192 I N -1.125 119.287 120.570 -0.262 0.000 2.252 192 I HA -0.184 3.986 4.170 0.000 0.000 0.245 192 I C 2.668 178.509 176.117 -0.459 0.000 1.102 192 I CA 1.651 62.649 61.300 -0.504 0.000 1.385 192 I CB -0.239 37.630 38.000 -0.219 0.000 1.064 192 I HN 0.242 nan 8.210 nan 0.000 0.414 193 T N 0.110 114.533 114.554 -0.218 0.000 2.720 193 T HA -0.186 4.164 4.350 0.000 0.000 0.268 193 T C 1.934 176.540 174.700 -0.156 0.000 1.037 193 T CA 1.551 63.569 62.100 -0.137 0.000 1.144 193 T CB -0.172 68.668 68.868 -0.046 0.000 0.864 193 T HN 0.464 nan 8.240 nan 0.000 0.444 194 A N 1.867 124.585 122.820 -0.171 0.000 1.933 194 A HA -0.127 4.193 4.320 0.000 0.000 0.218 194 A C 2.230 179.692 177.584 -0.204 0.000 1.175 194 A CA 1.625 53.572 52.037 -0.151 0.000 0.628 194 A CB -0.594 18.329 19.000 -0.129 0.000 0.814 194 A HN 0.463 nan 8.150 nan 0.000 0.444 195 N N 0.182 118.657 118.700 -0.375 0.000 2.069 195 N HA -0.128 4.612 4.740 0.000 0.000 0.191 195 N C 1.493 176.881 175.510 -0.203 0.000 1.031 195 N CA 1.283 54.072 53.050 -0.435 0.000 0.852 195 N CB -0.511 37.281 38.487 -1.159 0.000 1.018 195 N HN 0.279 nan 8.380 nan 0.000 0.423 196 L N 1.491 122.596 121.223 -0.197 0.000 2.017 196 L HA -0.017 4.323 4.340 0.000 0.000 0.208 196 L C 2.272 179.139 176.870 -0.006 0.000 1.073 196 L CA 1.008 55.839 54.840 -0.014 0.000 0.745 196 L CB -1.174 40.884 42.059 -0.001 0.000 0.894 196 L HN 0.161 nan 8.230 nan 0.000 0.432 197 I N -0.455 120.091 120.570 -0.040 0.000 2.208 197 I HA -0.311 3.859 4.170 0.000 0.000 0.245 197 I C 2.424 178.534 176.117 -0.012 0.000 1.097 197 I CA 1.311 62.598 61.300 -0.022 0.000 1.363 197 I CB -0.422 37.560 38.000 -0.031 0.000 1.051 197 I HN 0.211 nan 8.210 nan 0.000 0.413 198 A N 0.430 123.236 122.820 -0.024 0.000 2.119 198 A HA 0.029 4.349 4.320 0.000 0.000 0.217 198 A C 2.171 179.767 177.584 0.021 0.000 1.153 198 A CA 1.331 53.364 52.037 -0.008 0.000 0.692 198 A CB -0.837 18.151 19.000 -0.022 0.000 0.799 198 A HN 0.471 nan 8.150 nan 0.000 0.458 199 G N -2.120 106.703 108.800 0.038 0.000 3.141 199 G HA2 0.386 4.346 3.960 0.000 0.000 0.218 199 G HA3 0.386 4.346 3.960 0.000 0.000 0.218 199 G C 1.056 175.989 174.900 0.055 0.000 1.170 199 G CA 0.471 45.612 45.100 0.069 0.000 0.769 199 G HN 1.502 nan 8.290 nan 0.000 0.546 200 G N -0.206 108.616 108.800 0.037 0.000 2.232 200 G HA2 -0.248 3.712 3.960 0.000 0.000 0.226 200 G HA3 -0.248 3.712 3.960 0.000 0.000 0.226 200 G C 0.644 175.562 174.900 0.030 0.000 0.996 200 G CA -0.416 44.703 45.100 0.032 0.000 0.626 200 G HN 0.408 nan 8.290 nan 0.000 0.509 201 R N 1.481 122.002 120.500 0.035 0.000 2.537 201 R HA 0.307 4.647 4.340 0.000 0.000 0.281 201 R C 0.937 177.248 176.300 0.018 0.000 0.988 201 R CA 0.602 56.720 56.100 0.030 0.000 1.077 201 R CB 0.519 30.839 30.300 0.033 0.000 0.932 201 R HN 0.500 nan 8.270 nan 0.000 0.409 202 S N 5.218 120.929 115.700 0.017 0.000 2.549 202 S HA 0.167 4.637 4.470 0.000 0.000 0.283 202 S C -1.821 172.784 174.600 0.008 0.000 1.320 202 S CA -1.150 57.058 58.200 0.012 0.000 1.058 202 S CB 0.409 63.617 63.200 0.013 0.000 0.882 202 S HN 0.334 nan 8.310 nan 0.000 0.498 203 P HA 0.075 nan 4.420 nan 0.000 0.271 203 P C -0.134 177.169 177.300 0.006 0.000 1.238 203 P CA 0.548 63.650 63.100 0.003 0.000 0.794 203 P CB -0.055 31.645 31.700 0.001 0.000 0.959 204 D N -2.666 117.739 120.400 0.008 0.000 2.702 204 D HA -0.257 4.383 4.640 0.000 0.000 0.233 204 D C -0.266 176.040 176.300 0.010 0.000 1.164 204 D CA 1.169 55.175 54.000 0.010 0.000 0.638 204 D CB -1.937 38.868 40.800 0.008 0.000 1.041 204 D HN 0.653 nan 8.370 nan 0.000 0.422 205 E N -0.173 120.033 120.200 0.010 0.000 2.249 205 E HA 0.464 4.814 4.350 0.000 0.000 0.280 205 E C -2.455 174.149 176.600 0.007 0.000 1.016 205 E CA -2.558 53.848 56.400 0.009 0.000 0.830 205 E CB 1.107 30.813 29.700 0.010 0.000 1.081 205 E HN 0.017 nan 8.360 nan 0.000 0.395 206 P HA 0.000 nan 4.420 nan 0.000 0.268 206 P C -1.163 176.132 177.300 -0.008 0.000 1.205 206 P CA -0.113 62.989 63.100 0.003 0.000 0.771 206 P CB 0.806 32.505 31.700 -0.001 0.000 0.858 207 V N 1.799 121.712 119.914 -0.002 0.000 3.007 207 V HA 0.795 4.915 4.120 0.000 0.000 0.311 207 V C -0.376 175.703 176.094 -0.026 0.000 1.120 207 V CA -0.797 61.477 62.300 -0.043 0.000 0.980 207 V CB 2.218 34.016 31.823 -0.041 0.000 1.033 207 V HN 0.651 nan 8.190 nan 0.000 0.429 208 A N 2.751 125.507 122.820 -0.105 0.000 2.393 208 A HA 0.900 5.220 4.320 0.000 0.000 0.306 208 A C -1.418 176.064 177.584 -0.170 0.000 1.050 208 A CA -0.378 51.635 52.037 -0.040 0.000 0.724 208 A CB 1.104 20.089 19.000 -0.024 0.000 1.248 208 A HN 0.600 nan 8.150 nan 0.000 0.424 209 F N 1.563 121.492 119.950 -0.035 0.000 2.415 209 F HA 0.511 5.038 4.527 -0.000 0.000 0.348 209 F C 0.113 175.888 175.800 -0.041 0.000 1.119 209 F CA -0.373 57.602 58.000 -0.041 0.000 1.069 209 F CB 2.164 41.144 39.000 -0.034 0.000 1.124 209 F HN 0.252 nan 8.300 nan 0.000 0.472 210 V N 3.633 123.590 119.914 0.071 0.000 2.350 210 V HA 0.270 4.390 4.120 0.000 0.000 0.285 210 V C -0.555 175.561 176.094 0.036 0.000 1.014 210 V CA -0.793 61.529 62.300 0.036 0.000 0.831 210 V CB 1.117 32.933 31.823 -0.011 0.000 1.000 210 V HN 0.830 nan 8.190 nan 0.000 0.433 211 C N 4.870 124.197 119.300 0.044 0.000 2.319 211 C HA 0.419 4.879 4.460 0.000 0.000 0.335 211 C C 1.073 176.071 174.990 0.013 0.000 1.274 211 C CA -0.761 58.277 59.018 0.033 0.000 1.806 211 C CB 0.175 27.934 27.740 0.032 0.000 2.329 211 C HN 0.977 nan 8.230 nan 0.000 0.524 212 N N 1.380 120.085 118.700 0.009 0.000 2.714 212 N HA -0.187 4.553 4.740 0.000 0.000 0.252 212 N C 0.097 175.602 175.510 -0.009 0.000 1.014 212 N CA 1.001 54.053 53.050 0.002 0.000 0.735 212 N CB -0.614 37.877 38.487 0.007 0.000 0.924 212 N HN 0.970 nan 8.380 nan 0.000 0.540 213 A N 0.119 122.928 122.820 -0.020 0.000 2.561 213 A HA 0.420 4.740 4.320 0.000 0.000 0.234 213 A C 1.463 178.994 177.584 -0.089 0.000 1.055 213 A CA 0.871 52.887 52.037 -0.035 0.000 0.756 213 A CB 0.036 19.011 19.000 -0.043 0.000 0.986 213 A HN 1.596 nan 8.150 nan 0.000 0.505 214 A N 1.103 123.860 122.820 -0.105 0.000 2.869 214 A HA 0.048 4.368 4.320 0.000 0.000 0.280 214 A C 0.714 178.264 177.584 -0.058 0.000 1.458 214 A CA 1.636 53.529 52.037 -0.240 0.000 0.776 214 A CB -2.436 16.121 19.000 -0.738 0.000 1.028 214 A HN 2.903 nan 8.150 nan 0.000 0.547 215 T N -5.119 109.440 114.554 0.008 0.000 2.883 215 T HA 0.722 5.072 4.350 0.000 0.000 0.301 215 T C -1.782 172.932 174.700 0.024 0.000 1.158 215 T CA -1.017 61.093 62.100 0.017 0.000 1.007 215 T CB 1.981 70.852 68.868 0.004 0.000 1.186 215 T HN -0.104 nan 8.240 nan 0.000 0.499 216 P HA -0.059 nan 4.420 nan 0.000 0.218 216 P C 0.921 178.223 177.300 0.003 0.000 1.146 216 P CA 1.046 64.153 63.100 0.012 0.000 0.813 216 P CB -0.020 31.688 31.700 0.013 0.000 0.778 217 Q N -0.966 118.837 119.800 0.005 0.000 2.373 217 Q HA 0.028 4.368 4.340 0.000 0.000 0.206 217 Q C 0.739 176.738 176.000 -0.001 0.000 0.942 217 Q CA 0.119 55.923 55.803 0.001 0.000 0.953 217 Q CB -0.579 28.162 28.738 0.005 0.000 1.022 217 Q HN 0.430 nan 8.270 nan 0.000 0.502 218 Q N 0.652 120.450 119.800 -0.003 0.000 2.349 218 Q HA 0.267 4.607 4.340 0.000 0.000 0.287 218 Q C -0.994 175.000 176.000 -0.010 0.000 1.044 218 Q CA 0.181 55.981 55.803 -0.004 0.000 0.918 218 Q CB 0.429 29.164 28.738 -0.005 0.000 1.242 218 Q HN 0.300 nan 8.270 nan 0.000 0.405 219 A N 3.618 126.436 122.820 -0.003 0.000 2.459 219 A HA 0.614 4.934 4.320 0.000 0.000 0.296 219 A C -1.597 175.994 177.584 0.012 0.000 1.039 219 A CA -0.611 51.424 52.037 -0.003 0.000 0.698 219 A CB 1.803 20.800 19.000 -0.005 0.000 1.261 219 A HN 0.493 nan 8.150 nan 0.000 0.405 220 V N 2.392 122.311 119.914 0.010 0.000 2.656 220 V HA 0.660 4.780 4.120 0.000 0.000 0.307 220 V C -0.986 175.132 176.094 0.039 0.000 1.051 220 V CA -0.534 61.785 62.300 0.032 0.000 0.893 220 V CB 1.661 33.491 31.823 0.012 0.000 0.999 220 V HN 0.927 nan 8.190 nan 0.000 0.426 221 L N 4.211 125.487 121.223 0.088 0.000 2.356 221 L HA 0.664 5.004 4.340 0.000 0.000 0.277 221 L C -0.311 176.638 176.870 0.132 0.000 0.996 221 L CA 0.145 55.033 54.840 0.081 0.000 0.822 221 L CB 1.802 43.883 42.059 0.036 0.000 1.256 221 L HN 0.707 nan 8.230 nan 0.000 0.413 222 E N 2.933 123.179 120.200 0.076 0.000 2.204 222 E HA 0.689 5.039 4.350 0.000 0.000 0.276 222 E C -0.681 175.962 176.600 0.072 0.000 0.974 222 E CA -0.461 55.982 56.400 0.072 0.000 0.815 222 E CB 1.949 31.669 29.700 0.034 0.000 1.119 222 E HN 0.734 nan 8.360 nan 0.000 0.393 223 T N 0.428 115.031 114.554 0.081 0.000 2.676 223 T HA 0.304 4.654 4.350 0.000 0.000 0.299 223 T C -1.502 173.239 174.700 0.068 0.000 1.657 223 T CA -0.363 61.787 62.100 0.083 0.000 0.985 223 T CB 1.588 70.539 68.868 0.138 0.000 1.926 223 T HN 0.357 nan 8.240 nan 0.000 0.456 224 T N 0.851 115.446 114.554 0.069 0.000 2.894 224 T HA 0.547 4.897 4.350 0.000 0.000 0.309 224 T C 1.147 175.874 174.700 0.045 0.000 1.208 224 T CA -0.562 61.562 62.100 0.041 0.000 1.016 224 T CB 1.459 70.343 68.868 0.027 0.000 1.192 224 T HN 0.509 nan 8.240 nan 0.000 0.491 225 L N 1.663 122.901 121.223 0.025 0.000 2.042 225 L HA -0.112 4.228 4.340 0.000 0.000 0.210 225 L C 2.782 179.663 176.870 0.019 0.000 1.076 225 L CA 1.917 56.767 54.840 0.018 0.000 0.749 225 L CB -0.451 41.608 42.059 0.001 0.000 0.893 225 L HN 0.827 nan 8.230 nan 0.000 0.432 226 A N -0.172 122.655 122.820 0.013 0.000 1.969 226 A HA -0.149 4.171 4.320 0.000 0.000 0.218 226 A C 2.222 179.812 177.584 0.011 0.000 1.169 226 A CA 1.261 53.302 52.037 0.006 0.000 0.635 226 A CB -0.309 18.692 19.000 0.002 0.000 0.810 226 A HN 0.394 nan 8.150 nan 0.000 0.445 227 R N -0.883 119.630 120.500 0.022 0.000 2.334 227 R HA 0.319 4.659 4.340 0.000 0.000 0.216 227 R C 2.102 178.418 176.300 0.027 0.000 0.905 227 R CA 0.522 56.632 56.100 0.016 0.000 1.064 227 R CB -0.093 30.215 30.300 0.013 0.000 1.046 227 R HN 0.438 nan 8.270 nan 0.000 0.508 228 A N 1.945 124.809 122.820 0.073 0.000 1.883 228 A HA -0.261 4.059 4.320 0.000 0.000 0.217 228 A C 2.075 179.682 177.584 0.039 0.000 1.186 228 A CA 1.745 53.873 52.037 0.152 0.000 0.624 228 A CB -0.374 18.806 19.000 0.300 0.000 0.822 228 A HN 0.422 nan 8.150 nan 0.000 0.444 229 E N -0.148 120.071 120.200 0.033 0.000 2.051 229 E HA -0.138 4.212 4.350 0.000 0.000 0.192 229 E C 2.118 178.681 176.600 -0.062 0.000 0.991 229 E CA 1.251 57.643 56.400 -0.013 0.000 0.799 229 E CB -0.315 29.384 29.700 -0.000 0.000 0.748 229 E HN 0.504 nan 8.360 nan 0.000 0.449 230 A N 1.385 124.178 122.820 -0.046 0.000 1.898 230 A HA -0.201 4.119 4.320 0.000 0.000 0.216 230 A C 1.807 179.344 177.584 -0.079 0.000 1.181 230 A CA 1.944 53.950 52.037 -0.052 0.000 0.620 230 A CB -0.485 18.494 19.000 -0.035 0.000 0.819 230 A HN 0.587 nan 8.150 nan 0.000 0.442 231 D N -1.510 118.837 120.400 -0.089 0.000 2.367 231 D HA 0.040 4.680 4.640 0.000 0.000 0.207 231 D C 1.391 177.578 176.300 -0.189 0.000 1.034 231 D CA 0.696 54.633 54.000 -0.105 0.000 0.861 231 D CB -0.384 40.379 40.800 -0.061 0.000 0.943 231 D HN 0.090 nan 8.370 nan 0.000 0.515 232 V N 0.630 120.355 119.914 -0.315 0.000 2.343 232 V HA -0.180 3.940 4.120 0.000 0.000 0.247 232 V C 2.450 178.383 176.094 -0.268 0.000 1.051 232 V CA 2.120 64.133 62.300 -0.477 0.000 1.036 232 V CB -0.667 30.653 31.823 -0.839 0.000 0.654 232 V HN 0.380 nan 8.190 nan 0.000 0.451 233 A N -0.517 122.193 122.820 -0.185 0.000 1.930 233 A HA -0.028 4.292 4.320 0.000 0.000 0.217 233 A C 2.376 179.901 177.584 -0.099 0.000 1.175 233 A CA 1.898 53.862 52.037 -0.122 0.000 0.627 233 A CB -0.811 18.136 19.000 -0.089 0.000 0.815 233 A HN 0.731 nan 8.150 nan 0.000 0.443 234 A N -0.213 122.548 122.820 -0.097 0.000 1.972 234 A HA 0.201 4.521 4.320 0.000 0.000 0.219 234 A C 2.317 179.855 177.584 -0.076 0.000 1.169 234 A CA 1.798 53.791 52.037 -0.074 0.000 0.635 234 A CB -0.740 18.222 19.000 -0.064 0.000 0.810 234 A HN 1.055 nan 8.150 nan 0.000 0.446 235 A N -1.679 121.081 122.820 -0.101 0.000 2.206 235 A HA 0.391 4.711 4.320 0.000 0.000 0.211 235 A C 1.870 179.405 177.584 -0.082 0.000 1.158 235 A CA 1.217 53.199 52.037 -0.091 0.000 0.761 235 A CB -1.014 17.917 19.000 -0.116 0.000 0.801 235 A HN 1.862 nan 8.150 nan 0.000 0.473 236 G N -1.294 107.455 108.800 -0.086 0.000 2.179 236 G HA2 -0.209 3.751 3.960 0.000 0.000 0.257 236 G HA3 -0.209 3.751 3.960 0.000 0.000 0.257 236 G C -0.030 174.826 174.900 -0.074 0.000 1.010 236 G CA 0.398 45.456 45.100 -0.071 0.000 0.736 236 G HN 0.324 nan 8.290 nan 0.000 0.513 237 L N 0.068 121.228 121.223 -0.105 0.000 2.452 237 L HA 0.646 4.986 4.340 0.000 0.000 0.267 237 L C 0.752 177.580 176.870 -0.071 0.000 1.188 237 L CA 0.145 54.930 54.840 -0.092 0.000 0.821 237 L CB 0.792 42.767 42.059 -0.139 0.000 1.102 237 L HN 0.380 nan 8.230 nan 0.000 0.470 238 E N 1.327 121.507 120.200 -0.033 0.000 2.413 238 E HA 0.421 4.771 4.350 0.000 0.000 0.277 238 E C -2.461 174.146 176.600 0.012 0.000 0.958 238 E CA -1.841 54.551 56.400 -0.014 0.000 0.779 238 E CB 2.179 31.872 29.700 -0.012 0.000 1.278 238 E HN 0.335 nan 8.360 nan 0.000 0.456 239 P HA 0.072 nan 4.420 nan 0.000 0.269 239 P C -2.448 174.871 177.300 0.032 0.000 1.217 239 P CA -0.771 62.350 63.100 0.035 0.000 0.783 239 P CB -0.262 31.459 31.700 0.035 0.000 0.898 240 P HA 0.365 nan 4.420 nan 0.000 0.280 240 P C -1.322 175.998 177.300 0.033 0.000 1.244 240 P CA -0.117 63.007 63.100 0.041 0.000 0.784 240 P CB 0.874 32.601 31.700 0.045 0.000 0.913 241 A N 3.702 126.543 122.820 0.035 0.000 2.498 241 A HA 0.701 5.021 4.320 0.000 0.000 0.298 241 A C -0.847 176.708 177.584 -0.048 0.000 1.075 241 A CA -0.745 51.311 52.037 0.031 0.000 0.714 241 A CB 1.348 20.424 19.000 0.126 0.000 1.299 241 A HN 0.421 nan 8.150 nan 0.000 0.407 242 I N 1.942 122.445 120.570 -0.111 0.000 2.377 242 I HA 0.375 4.545 4.170 0.000 0.000 0.293 242 I C -0.534 175.435 176.117 -0.248 0.000 0.987 242 I CA -0.484 60.672 61.300 -0.241 0.000 1.185 242 I CB 1.498 39.315 38.000 -0.305 0.000 1.341 242 I HN 0.327 nan 8.210 nan 0.000 0.455 243 V N 7.046 126.768 119.914 -0.320 0.000 2.370 243 V HA 0.406 4.527 4.120 0.000 0.000 0.279 243 V C -0.004 175.879 176.094 -0.352 0.000 1.029 243 V CA -0.737 61.264 62.300 -0.497 0.000 0.870 243 V CB 2.198 33.669 31.823 -0.587 0.000 0.984 243 V HN 0.514 nan 8.190 nan 0.000 0.451 244 V N 6.547 126.269 119.914 -0.319 0.000 2.555 244 V HA 0.722 4.842 4.120 0.000 0.000 0.302 244 V C -0.580 175.412 176.094 -0.170 0.000 1.038 244 V CA -0.244 61.926 62.300 -0.216 0.000 0.887 244 V CB 2.229 33.947 31.823 -0.175 0.000 0.991 244 V HN 0.643 nan 8.190 nan 0.000 0.434 245 V N 6.282 126.129 119.914 -0.112 0.000 2.555 245 V HA 1.043 5.163 4.120 0.000 0.000 0.302 245 V C 0.551 176.624 176.094 -0.034 0.000 1.038 245 V CA 0.485 62.745 62.300 -0.066 0.000 0.887 245 V CB 0.853 32.654 31.823 -0.037 0.000 0.991 245 V HN 1.613 nan 8.190 nan 0.000 0.434 246 G N 3.469 112.256 108.800 -0.021 0.000 2.371 246 G HA2 -0.008 3.952 3.960 0.000 0.000 0.663 246 G HA3 -0.008 3.952 3.960 0.000 0.000 0.663 246 G C -0.053 174.842 174.900 -0.008 0.000 1.311 246 G CA -0.373 44.724 45.100 -0.004 0.000 0.985 246 G HN 0.478 nan 8.290 nan 0.000 0.566 247 E N -0.310 119.891 120.200 0.001 0.000 2.338 247 E HA -0.100 4.250 4.350 0.000 0.000 0.197 247 E C 2.838 179.422 176.600 -0.026 0.000 1.007 247 E CA 1.487 57.883 56.400 -0.006 0.000 0.849 247 E CB -0.300 29.404 29.700 0.006 0.000 0.774 247 E HN 1.096 nan 8.360 nan 0.000 0.506 248 V N -1.675 118.224 119.914 -0.025 0.000 2.720 248 V HA -0.157 3.963 4.120 0.000 0.000 0.256 248 V C 2.246 178.313 176.094 -0.045 0.000 1.082 248 V CA 0.995 63.267 62.300 -0.047 0.000 1.101 248 V CB -0.941 30.872 31.823 -0.018 0.000 0.693 248 V HN -0.012 nan 8.190 nan 0.000 0.479 249 V N 0.793 120.687 119.914 -0.034 0.000 2.490 249 V HA -0.208 3.912 4.120 0.000 0.000 0.250 249 V C 2.916 178.995 176.094 -0.026 0.000 1.061 249 V CA 2.404 64.687 62.300 -0.028 0.000 1.064 249 V CB -0.919 30.889 31.823 -0.026 0.000 0.670 249 V HN 0.536 nan 8.190 nan 0.000 0.461 250 R N -0.345 120.137 120.500 -0.031 0.000 2.241 250 R HA -0.043 4.297 4.340 0.000 0.000 0.224 250 R C 2.020 178.295 176.300 -0.042 0.000 1.101 250 R CA 0.937 57.019 56.100 -0.031 0.000 0.995 250 R CB -0.319 29.963 30.300 -0.030 0.000 0.870 250 R HN 0.448 nan 8.270 nan 0.000 0.463 251 L N 0.161 121.346 121.223 -0.063 0.000 2.465 251 L HA -0.043 4.297 4.340 0.000 0.000 0.224 251 L C 2.565 179.421 176.870 -0.024 0.000 1.145 251 L CA 0.597 55.395 54.840 -0.070 0.000 0.834 251 L CB -0.312 41.672 42.059 -0.124 0.000 0.944 251 L HN 0.144 nan 8.230 nan 0.000 0.451 252 R N 1.179 121.671 120.500 -0.013 0.000 2.081 252 R HA -0.173 4.167 4.340 0.000 0.000 0.235 252 R C 2.289 178.590 176.300 0.002 0.000 1.131 252 R CA 1.506 57.607 56.100 0.001 0.000 0.960 252 R CB -0.254 30.044 30.300 -0.003 0.000 0.856 252 R HN 0.279 nan 8.270 nan 0.000 0.436 253 A N 0.101 122.919 122.820 -0.003 0.000 2.070 253 A HA -0.041 4.279 4.320 0.000 0.000 0.220 253 A C 2.137 179.725 177.584 0.006 0.000 1.159 253 A CA 1.618 53.655 52.037 -0.001 0.000 0.656 253 A CB -0.463 18.536 19.000 -0.003 0.000 0.800 253 A HN 0.586 nan 8.150 nan 0.000 0.453 254 A N -1.259 121.567 122.820 0.009 0.000 2.014 254 A HA 0.422 4.742 4.320 0.000 0.000 0.210 254 A C 1.632 179.242 177.584 0.045 0.000 1.188 254 A CA 0.547 52.596 52.037 0.020 0.000 0.731 254 A CB 0.011 19.017 19.000 0.010 0.000 0.858 254 A HN 0.376 nan 8.150 nan 0.000 0.464 255 L N -0.054 121.204 121.223 0.058 0.000 2.728 255 L HA 0.144 4.484 4.340 0.000 0.000 0.238 255 L C 0.142 177.121 176.870 0.182 0.000 1.143 255 L CA -0.065 54.848 54.840 0.120 0.000 0.937 255 L CB 0.120 42.247 42.059 0.113 0.000 1.225 255 L HN 0.184 nan 8.230 nan 0.000 0.507 256 D N 1.639 122.084 120.400 0.076 0.000 2.598 256 D HA -0.112 4.528 4.640 0.000 0.000 0.231 256 D C 1.373 177.655 176.300 -0.030 0.000 1.127 256 D CA -0.127 53.860 54.000 -0.023 0.000 1.126 256 D CB 0.127 40.899 40.800 -0.047 0.000 1.124 256 D HN 0.327 nan 8.370 nan 0.000 0.485 257 W N 1.900 123.173 121.300 -0.045 0.000 2.436 257 W HA -0.090 4.570 4.660 0.000 0.000 0.284 257 W C 1.165 177.643 176.519 -0.068 0.000 1.225 257 W CA -0.252 57.058 57.345 -0.059 0.000 1.271 257 W CB -0.942 28.472 29.460 -0.078 0.000 1.114 257 W HN 0.166 nan 8.180 nan 0.000 0.559 258 I N 2.536 122.516 120.570 -0.984 0.000 2.423 258 I HA -0.125 4.045 4.170 0.000 0.000 0.254 258 I C 2.433 178.378 176.117 -0.287 0.000 1.151 258 I CA 1.847 62.723 61.300 -0.706 0.000 1.421 258 I CB -0.949 36.588 38.000 -0.772 0.000 1.079 258 I HN 0.039 nan 8.210 nan 0.000 0.431 259 G N -0.014 108.663 108.800 -0.205 0.000 3.211 259 G HA2 0.141 4.101 3.960 0.000 0.000 0.235 259 G HA3 0.141 4.101 3.960 0.000 0.000 0.235 259 G C 1.245 176.124 174.900 -0.035 0.000 1.032 259 G CA 0.635 45.681 45.100 -0.091 0.000 1.819 259 G HN 0.481 nan 8.290 nan 0.000 0.590 260 A N 1.561 124.362 122.820 -0.031 0.000 1.822 260 A HA 0.097 4.417 4.320 0.000 0.000 0.214 260 A C 2.471 180.059 177.584 0.008 0.000 1.245 260 A CA 1.547 53.598 52.037 0.024 0.000 0.608 260 A CB -0.786 18.243 19.000 0.048 0.000 0.896 260 A HN 1.146 nan 8.150 nan 0.000 0.457 261 L N -0.950 120.271 121.223 -0.003 0.000 2.272 261 L HA -0.298 4.042 4.340 0.000 0.000 0.233 261 L C 1.505 178.372 176.870 -0.005 0.000 1.125 261 L CA 3.655 58.492 54.840 -0.005 0.000 0.851 261 L CB -2.031 40.019 42.059 -0.015 0.000 0.933 261 L HN 0.582 nan 8.230 nan 0.000 0.452 262 D N -0.434 119.960 120.400 -0.010 0.000 3.213 262 D HA 0.586 5.226 4.640 0.000 0.000 0.229 262 D C 1.080 177.378 176.300 -0.003 0.000 1.179 262 D CA 0.092 54.087 54.000 -0.008 0.000 1.218 262 D CB -1.038 39.753 40.800 -0.014 0.000 0.950 262 D HN 0.707 nan 8.370 nan 0.000 0.232 263 G N 0.000 108.797 108.800 -0.005 0.000 5.446 263 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 263 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 263 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925