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 1kbv_1_A DATA FIRST_RESID 13 DATA SEQUENCE ELPVIDAVTT HAPEVPPAID RDYPAKVRVK METVEKTMKM DDGVEYRYWT DATA SEQUENCE FDGDVPGRMI RVREGDTVEV EFSNNPSSTV PHNVDFHAAT GQGGGAAATF DATA SEQUENCE TAPGRTSTFS FKALQPGLYI YHCAVAPVGM HIANGMYGLI LVEPKEGLPK DATA SEQUENCE VDKEFYIVQG DFYTKGKKGA QGLQPFDMDK AVAEQPEYVV FNGHVGALTG DATA SEQUENCE DNALKAKAGE TVRMYVGNGG PNLVSSFHVI GEIFDKVYVE GGKLINENVQ DATA SEQUENCE STIVPAGGSA IVEFKVDIPG NYTLVDHSIF RAFNKGALGQ LKVEGAENPE DATA SEQUENCE IM 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.584 176.600 -0.026 0.000 1.382 13 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 13 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 14 L N 3.104 124.312 121.223 -0.025 0.000 2.453 14 L HA 0.571 4.950 4.340 0.064 0.000 0.261 14 L C -1.737 175.131 176.870 -0.003 0.000 1.179 14 L CA -1.994 52.841 54.840 -0.009 0.000 0.813 14 L CB 0.066 42.119 42.059 -0.009 0.000 1.110 14 L HN 0.474 nan 8.230 nan 0.000 0.466 15 P HA 0.054 nan 4.420 nan 0.000 0.265 15 P C -0.780 176.537 177.300 0.028 0.000 1.193 15 P CA -0.144 62.979 63.100 0.039 0.000 0.765 15 P CB 0.611 32.386 31.700 0.126 0.000 0.823 16 V N 5.211 125.126 119.914 0.002 0.000 2.509 16 V HA 0.365 4.524 4.120 0.064 0.000 0.284 16 V C 0.502 176.587 176.094 -0.016 0.000 1.047 16 V CA -0.110 62.178 62.300 -0.021 0.000 0.952 16 V CB 0.798 32.603 31.823 -0.029 0.000 0.988 16 V HN 0.401 nan 8.190 nan 0.000 0.469 17 I N 2.941 123.486 120.570 -0.040 0.000 2.569 17 I HA 0.346 4.554 4.170 0.064 0.000 0.290 17 I C -1.024 175.055 176.117 -0.062 0.000 1.088 17 I CA -0.633 60.641 61.300 -0.044 0.000 1.047 17 I CB 2.363 40.331 38.000 -0.054 0.000 1.237 17 I HN 0.498 nan 8.210 nan 0.000 0.421 18 D N 5.802 126.171 120.400 -0.051 0.000 2.325 18 D HA 0.351 5.030 4.640 0.064 0.000 0.251 18 D C 0.165 176.427 176.300 -0.063 0.000 1.196 18 D CA 0.070 54.038 54.000 -0.053 0.000 0.866 18 D CB 1.860 42.637 40.800 -0.038 0.000 1.101 18 D HN 0.559 nan 8.370 nan 0.000 0.476 19 A N 2.501 125.275 122.820 -0.077 0.000 2.445 19 A HA 0.273 4.632 4.320 0.064 0.000 0.242 19 A C 0.095 177.637 177.584 -0.070 0.000 1.075 19 A CA -0.313 51.672 52.037 -0.086 0.000 0.777 19 A CB 0.575 19.514 19.000 -0.103 0.000 1.013 19 A HN 0.386 nan 8.150 nan 0.000 0.493 20 V N 3.135 123.005 119.914 -0.074 0.000 2.328 20 V HA 0.460 4.619 4.120 0.064 0.000 0.278 20 V C 0.543 176.590 176.094 -0.077 0.000 1.021 20 V CA 0.084 62.346 62.300 -0.064 0.000 0.838 20 V CB 0.941 32.730 31.823 -0.058 0.000 0.999 20 V HN 1.100 nan 8.190 nan 0.000 0.447 21 T N 1.177 115.687 114.554 -0.072 0.000 2.918 21 T HA 0.780 5.169 4.350 0.064 0.000 0.286 21 T C -0.115 174.539 174.700 -0.077 0.000 1.026 21 T CA -0.591 61.458 62.100 -0.085 0.000 1.031 21 T CB 1.919 70.740 68.868 -0.078 0.000 1.046 21 T HN 0.679 nan 8.240 nan 0.000 0.479 22 T N -0.370 114.138 114.554 -0.076 0.000 2.863 22 T HA 0.470 4.858 4.350 0.064 0.000 0.285 22 T C -0.456 174.279 174.700 0.058 0.000 1.009 22 T CA -0.895 61.200 62.100 -0.008 0.000 0.989 22 T CB 1.027 69.908 68.868 0.022 0.000 1.004 22 T HN 0.703 nan 8.240 nan 0.000 0.455 23 H N 1.019 120.182 119.070 0.154 0.000 2.615 23 H HA 0.544 5.139 4.556 0.064 0.000 0.363 23 H C 0.666 176.147 175.328 0.254 0.000 1.148 23 H CA 0.065 56.228 56.048 0.192 0.000 1.401 23 H CB 1.166 31.001 29.762 0.121 0.000 1.461 23 H HN 1.015 nan 8.280 nan 0.000 0.588 24 A N 3.385 126.453 122.820 0.414 0.000 2.440 24 A HA 0.421 4.780 4.320 0.064 0.000 0.251 24 A C -1.773 175.926 177.584 0.193 0.000 1.089 24 A CA -0.372 51.828 52.037 0.272 0.000 0.779 24 A CB 0.073 19.009 19.000 -0.107 0.000 1.022 24 A HN 0.779 nan 8.150 nan 0.000 0.492 25 P HA -0.099 nan 4.420 nan 0.000 0.535 25 P C -0.327 177.209 177.300 0.393 0.000 0.628 25 P CA 0.330 63.607 63.100 0.296 0.000 2.509 25 P CB -1.117 30.724 31.700 0.235 0.000 1.141 26 E N 0.484 120.871 120.200 0.313 0.000 2.383 26 E HA 0.403 4.792 4.350 0.064 0.000 0.264 26 E C -0.262 176.440 176.600 0.170 0.000 1.050 26 E CA -0.307 56.225 56.400 0.220 0.000 0.896 26 E CB 0.948 30.743 29.700 0.159 0.000 0.982 26 E HN -0.163 nan 8.360 nan 0.000 0.424 27 V N 3.862 123.807 119.914 0.052 0.000 2.604 27 V HA 0.282 4.440 4.120 0.064 0.000 0.305 27 V C -2.187 173.847 176.094 -0.099 0.000 1.043 27 V CA -2.059 60.196 62.300 -0.075 0.000 0.888 27 V CB 1.657 33.440 31.823 -0.067 0.000 0.995 27 V HN 0.605 nan 8.190 nan 0.000 0.429 28 P HA 0.228 nan 4.420 nan 0.000 0.271 28 P C -2.643 174.592 177.300 -0.108 0.000 1.233 28 P CA -0.956 62.072 63.100 -0.120 0.000 0.789 28 P CB -0.212 31.400 31.700 -0.146 0.000 0.951 29 P HA 0.068 nan 4.420 nan 0.000 0.267 29 P C -0.491 176.760 177.300 -0.083 0.000 1.200 29 P CA 0.261 63.319 63.100 -0.071 0.000 0.772 29 P CB 0.192 31.858 31.700 -0.057 0.000 0.855 30 A N 3.308 126.087 122.820 -0.068 0.000 2.448 30 A HA 0.188 4.547 4.320 0.064 0.000 0.239 30 A C 0.254 177.795 177.584 -0.072 0.000 1.080 30 A CA -0.116 51.881 52.037 -0.067 0.000 0.779 30 A CB -0.435 18.538 19.000 -0.045 0.000 1.026 30 A HN 0.507 nan 8.150 nan 0.000 0.499 31 I N 0.931 121.453 120.570 -0.080 0.000 2.312 31 I HA 0.339 4.547 4.170 0.064 0.000 0.291 31 I C 0.687 176.756 176.117 -0.079 0.000 1.031 31 I CA 0.438 61.683 61.300 -0.093 0.000 1.293 31 I CB 0.933 38.864 38.000 -0.115 0.000 1.403 31 I HN 0.792 nan 8.210 nan 0.000 0.484 32 D N 7.955 128.312 120.400 -0.072 0.000 2.683 32 D HA 0.508 5.187 4.640 0.064 0.000 0.309 32 D C 0.001 176.270 176.300 -0.052 0.000 1.238 32 D CA -0.641 53.329 54.000 -0.050 0.000 0.936 32 D CB 0.400 41.183 40.800 -0.029 0.000 1.001 32 D HN 0.657 nan 8.370 nan 0.000 0.505 33 R N -0.367 120.074 120.500 -0.099 0.000 2.643 33 R HA 0.561 4.940 4.340 0.064 0.000 0.269 33 R C -1.660 174.549 176.300 -0.151 0.000 1.037 33 R CA -0.863 55.155 56.100 -0.136 0.000 0.894 33 R CB 1.497 31.565 30.300 -0.388 0.000 1.238 33 R HN 0.070 nan 8.270 nan 0.000 0.459 34 D N 1.542 121.930 120.400 -0.021 0.000 3.008 34 D HA 0.143 4.822 4.640 0.064 0.000 0.312 34 D C -0.802 175.557 176.300 0.098 0.000 1.361 34 D CA -0.267 53.740 54.000 0.011 0.000 0.858 34 D CB -0.009 40.821 40.800 0.049 0.000 1.098 34 D HN 0.581 nan 8.370 nan 0.000 0.482 35 Y N -3.008 117.274 120.300 -0.032 0.000 2.552 35 Y HA 0.660 5.249 4.550 0.066 0.000 0.337 35 Y C -3.232 172.641 175.900 -0.045 0.000 1.094 35 Y CA -2.640 55.439 58.100 -0.035 0.000 1.028 35 Y CB 0.387 38.827 38.460 -0.034 0.000 1.321 35 Y HN -0.325 nan 8.280 nan 0.000 0.456 36 P HA 0.548 nan 4.420 nan 0.000 0.271 36 P C -1.000 176.310 177.300 0.017 0.000 1.218 36 P CA 0.072 63.151 63.100 -0.035 0.000 0.780 36 P CB 1.180 32.876 31.700 -0.006 0.000 0.901 37 A N 1.697 124.468 122.820 -0.082 0.000 2.556 37 A HA 0.593 4.952 4.320 0.064 0.000 0.294 37 A C -1.029 176.489 177.584 -0.109 0.000 1.091 37 A CA -0.766 51.243 52.037 -0.048 0.000 0.704 37 A CB 1.326 20.279 19.000 -0.079 0.000 1.300 37 A HN 0.449 nan 8.150 nan 0.000 0.406 38 K N 1.638 121.981 120.400 -0.094 0.000 2.268 38 K HA 0.518 4.876 4.320 0.064 0.000 0.276 38 K C -1.316 175.194 176.600 -0.149 0.000 1.080 38 K CA -0.249 55.952 56.287 -0.142 0.000 0.910 38 K CB 0.529 32.961 32.500 -0.114 0.000 1.163 38 K HN 0.402 nan 8.250 nan 0.000 0.465 39 V N 5.950 125.742 119.914 -0.204 0.000 2.368 39 V HA 0.257 4.416 4.120 0.064 0.000 0.266 39 V C 0.175 176.151 176.094 -0.197 0.000 1.045 39 V CA -0.698 61.489 62.300 -0.189 0.000 0.899 39 V CB 0.749 32.444 31.823 -0.213 0.000 1.006 39 V HN 0.729 nan 8.190 nan 0.000 0.470 40 R N 3.718 124.134 120.500 -0.139 0.000 2.248 40 R HA 0.523 4.901 4.340 0.064 0.000 0.328 40 R C -0.836 175.404 176.300 -0.100 0.000 1.067 40 R CA -0.263 55.767 56.100 -0.116 0.000 0.924 40 R CB 1.096 31.350 30.300 -0.077 0.000 1.013 40 R HN 0.533 nan 8.270 nan 0.000 0.454 41 V N 3.852 123.708 119.914 -0.097 0.000 2.555 41 V HA 0.318 4.477 4.120 0.064 0.000 0.302 41 V C -0.054 176.037 176.094 -0.005 0.000 1.038 41 V CA -0.855 61.408 62.300 -0.062 0.000 0.887 41 V CB 1.925 33.702 31.823 -0.077 0.000 0.991 41 V HN 0.653 nan 8.190 nan 0.000 0.434 42 K N 5.314 125.713 120.400 -0.002 0.000 2.274 42 K HA 0.762 5.121 4.320 0.064 0.000 0.262 42 K C -1.078 175.531 176.600 0.015 0.000 0.961 42 K CA -0.434 55.863 56.287 0.017 0.000 0.833 42 K CB 1.855 34.355 32.500 0.001 0.000 1.102 42 K HN 0.600 nan 8.250 nan 0.000 0.436 43 M N 1.911 121.526 119.600 0.024 0.000 2.457 43 M HA 0.345 4.864 4.480 0.064 0.000 0.300 43 M C -0.865 175.343 176.300 -0.153 0.000 1.141 43 M CA -0.735 54.557 55.300 -0.014 0.000 0.901 43 M CB 2.653 35.287 32.600 0.058 0.000 1.687 43 M HN 0.540 nan 8.290 nan 0.000 0.449 44 E N 1.582 121.711 120.200 -0.119 0.000 2.293 44 E HA 0.541 4.930 4.350 0.064 0.000 0.270 44 E C -1.318 175.186 176.600 -0.161 0.000 0.879 44 E CA -0.611 55.673 56.400 -0.193 0.000 0.756 44 E CB 2.104 31.749 29.700 -0.092 0.000 1.208 44 E HN 0.715 nan 8.360 nan 0.000 0.428 45 T N 0.469 114.853 114.554 -0.284 0.000 2.771 45 T HA 0.553 4.941 4.350 0.064 0.000 0.281 45 T C -0.610 173.942 174.700 -0.246 0.000 0.982 45 T CA -0.774 61.142 62.100 -0.307 0.000 0.978 45 T CB 1.343 69.927 68.868 -0.473 0.000 0.930 45 T HN 0.245 nan 8.240 nan 0.000 0.447 46 V N 2.429 122.224 119.914 -0.198 0.000 2.760 46 V HA 0.545 4.703 4.120 0.064 0.000 0.309 46 V C -1.157 174.896 176.094 -0.067 0.000 1.077 46 V CA -0.800 61.433 62.300 -0.112 0.000 0.910 46 V CB 2.036 33.833 31.823 -0.044 0.000 1.008 46 V HN 1.038 nan 8.190 nan 0.000 0.424 47 E N 5.567 125.749 120.200 -0.030 0.000 2.197 47 E HA 0.665 5.053 4.350 0.064 0.000 0.281 47 E C -1.017 175.654 176.600 0.118 0.000 0.995 47 E CA -0.668 55.793 56.400 0.101 0.000 0.808 47 E CB 1.574 31.305 29.700 0.052 0.000 1.093 47 E HN 0.752 nan 8.360 nan 0.000 0.394 48 K N 0.141 120.651 120.400 0.183 0.000 2.568 48 K HA 0.432 4.790 4.320 0.064 0.000 0.273 48 K C -1.168 175.548 176.600 0.193 0.000 0.951 48 K CA -0.913 55.459 56.287 0.141 0.000 0.854 48 K CB 1.478 34.034 32.500 0.093 0.000 1.424 48 K HN 0.146 nan 8.250 nan 0.000 0.427 49 T N 2.808 117.445 114.554 0.137 0.000 2.771 49 T HA 0.490 4.879 4.350 0.064 0.000 0.291 49 T C -0.368 174.435 174.700 0.173 0.000 0.954 49 T CA -0.394 61.795 62.100 0.148 0.000 1.045 49 T CB 0.188 69.099 68.868 0.071 0.000 0.917 49 T HN 0.442 nan 8.240 nan 0.000 0.484 50 M N 1.899 121.680 119.600 0.301 0.000 2.667 50 M HA 0.462 4.980 4.480 0.064 0.000 0.286 50 M C -0.412 176.050 176.300 0.269 0.000 1.270 50 M CA -1.160 54.275 55.300 0.224 0.000 0.826 50 M CB 2.477 35.152 32.600 0.126 0.000 1.743 50 M HN 0.337 nan 8.290 nan 0.000 0.460 51 K N 0.908 121.374 120.400 0.111 0.000 2.339 51 K HA 0.188 4.547 4.320 0.064 0.000 0.286 51 K C 0.390 177.077 176.600 0.146 0.000 1.050 51 K CA -0.135 56.197 56.287 0.076 0.000 0.956 51 K CB 0.943 33.432 32.500 -0.018 0.000 0.990 51 K HN 0.664 nan 8.250 nan 0.000 0.475 52 M N 2.489 122.117 119.600 0.047 0.000 2.447 52 M HA 0.214 4.733 4.480 0.064 0.000 0.266 52 M C -0.531 175.662 176.300 -0.179 0.000 1.120 52 M CA 1.213 56.432 55.300 -0.136 0.000 1.166 52 M CB 0.118 32.400 32.600 -0.530 0.000 1.349 52 M HN 0.792 nan 8.290 nan 0.000 0.463 53 D N -1.134 119.199 120.400 -0.112 0.000 2.692 53 D HA 0.159 4.838 4.640 0.064 0.000 0.303 53 D C -1.732 174.571 176.300 0.005 0.000 1.278 53 D CA -0.436 53.550 54.000 -0.024 0.000 0.852 53 D CB 0.991 41.827 40.800 0.060 0.000 1.375 53 D HN 0.039 nan 8.370 nan 0.000 0.453 54 D N -0.456 119.958 120.400 0.024 0.000 2.472 54 D HA 0.375 5.053 4.640 0.064 0.000 0.248 54 D C 1.201 177.518 176.300 0.027 0.000 1.174 54 D CA 2.011 56.023 54.000 0.020 0.000 0.883 54 D CB 0.100 40.914 40.800 0.022 0.000 1.149 54 D HN 0.631 nan 8.370 nan 0.000 0.488 55 G N 2.449 111.260 108.800 0.019 0.000 2.155 55 G HA2 -0.211 3.788 3.960 0.064 0.000 0.257 55 G HA3 -0.211 3.788 3.960 0.064 0.000 0.257 55 G C 0.077 174.995 174.900 0.031 0.000 0.983 55 G CA 0.417 45.532 45.100 0.024 0.000 0.676 55 G HN 0.636 nan 8.290 nan 0.000 0.528 56 V N 0.624 120.553 119.914 0.026 0.000 2.444 56 V HA 0.558 4.716 4.120 0.064 0.000 0.294 56 V C 0.075 176.175 176.094 0.009 0.000 1.022 56 V CA -0.888 61.426 62.300 0.022 0.000 0.850 56 V CB 1.681 33.514 31.823 0.018 0.000 0.992 56 V HN 0.378 nan 8.190 nan 0.000 0.426 57 E N 3.006 123.226 120.200 0.032 0.000 2.222 57 E HA 0.660 5.048 4.350 0.064 0.000 0.267 57 E C -1.748 174.899 176.600 0.078 0.000 0.963 57 E CA -0.785 55.650 56.400 0.059 0.000 0.837 57 E CB 2.942 32.670 29.700 0.047 0.000 1.183 57 E HN 0.616 nan 8.360 nan 0.000 0.403 58 Y N 0.346 120.585 120.300 -0.101 0.000 2.544 58 Y HA 0.347 4.937 4.550 0.066 0.000 0.342 58 Y C -1.194 174.571 175.900 -0.226 0.000 1.062 58 Y CA -1.111 56.821 58.100 -0.280 0.000 1.023 58 Y CB 1.629 39.694 38.460 -0.658 0.000 1.308 58 Y HN 0.352 nan 8.280 nan 0.000 0.457 59 R N 4.195 124.247 120.500 -0.747 0.000 2.296 59 R HA 0.329 4.708 4.340 0.064 0.000 0.327 59 R C -2.025 174.035 176.300 -0.400 0.000 1.137 59 R CA -0.136 55.736 56.100 -0.381 0.000 1.020 59 R CB -0.730 29.378 30.300 -0.321 0.000 1.110 59 R HN 0.548 nan 8.270 nan 0.000 0.499 60 Y N 2.530 122.849 120.300 0.032 0.000 2.301 60 Y HA 0.310 4.897 4.550 0.062 0.000 0.325 60 Y C -0.044 175.994 175.900 0.231 0.000 1.203 60 Y CA -0.059 58.123 58.100 0.136 0.000 1.255 60 Y CB 0.837 39.395 38.460 0.163 0.000 1.232 60 Y HN 0.374 nan 8.280 nan 0.000 0.501 61 W N 2.322 123.690 121.300 0.114 0.000 2.361 61 W HA 0.476 5.175 4.660 0.064 0.000 0.314 61 W C -0.284 176.144 176.519 -0.151 0.000 1.041 61 W CA -1.482 55.821 57.345 -0.069 0.000 1.241 61 W CB 1.300 30.708 29.460 -0.087 0.000 1.279 61 W HN 0.483 nan 8.180 nan 0.000 0.436 62 T N -0.538 114.003 114.554 -0.022 0.000 2.907 62 T HA 0.745 5.133 4.350 0.064 0.000 0.290 62 T C -1.177 173.382 174.700 -0.235 0.000 1.066 62 T CA -0.624 61.411 62.100 -0.109 0.000 1.012 62 T CB 1.787 70.666 68.868 0.019 0.000 1.184 62 T HN -0.055 nan 8.240 nan 0.000 0.522 63 F N 1.669 121.649 119.950 0.050 0.000 2.332 63 F HA 0.393 4.957 4.527 0.062 0.000 0.368 63 F C 0.796 176.653 175.800 0.095 0.000 1.110 63 F CA -0.832 57.213 58.000 0.076 0.000 1.087 63 F CB 0.259 39.392 39.000 0.222 0.000 1.235 63 F HN 0.788 nan 8.300 nan 0.000 0.470 64 D N 2.863 123.393 120.400 0.217 0.000 2.870 64 D HA -0.195 4.484 4.640 0.064 0.000 0.228 64 D C 1.273 177.731 176.300 0.262 0.000 1.147 64 D CA 1.252 55.372 54.000 0.199 0.000 0.757 64 D CB -0.895 40.006 40.800 0.168 0.000 1.091 64 D HN 1.035 nan 8.370 nan 0.000 0.429 65 G N -0.467 108.420 108.800 0.145 0.000 2.195 65 G HA2 -0.267 3.732 3.960 0.064 0.000 0.246 65 G HA3 -0.267 3.732 3.960 0.064 0.000 0.246 65 G C 0.030 174.949 174.900 0.032 0.000 0.984 65 G CA 0.646 45.793 45.100 0.078 0.000 0.633 65 G HN 0.553 nan 8.290 nan 0.000 0.525 66 D N -1.721 118.734 120.400 0.092 0.000 2.738 66 D HA 0.560 5.238 4.640 0.064 0.000 0.320 66 D C -0.913 175.409 176.300 0.036 0.000 1.316 66 D CA 0.019 54.032 54.000 0.020 0.000 0.844 66 D CB 1.637 42.434 40.800 -0.005 0.000 1.381 66 D HN 0.423 nan 8.370 nan 0.000 0.465 67 V N 2.708 122.593 119.914 -0.049 0.000 2.444 67 V HA 0.475 4.634 4.120 0.064 0.000 0.294 67 V C -1.972 174.106 176.094 -0.026 0.000 1.022 67 V CA -1.219 61.028 62.300 -0.089 0.000 0.850 67 V CB 1.659 33.376 31.823 -0.175 0.000 0.992 67 V HN 0.390 nan 8.190 nan 0.000 0.426 68 P HA 0.285 nan 4.420 nan 0.000 0.289 68 P C 0.276 177.686 177.300 0.184 0.000 1.299 68 P CA -0.045 63.072 63.100 0.029 0.000 0.766 68 P CB 1.014 32.729 31.700 0.025 0.000 1.226 69 G N -0.032 108.947 108.800 0.298 0.000 2.653 69 G HA2 0.178 4.177 3.960 0.064 0.000 0.265 69 G HA3 0.178 4.177 3.960 0.064 0.000 0.265 69 G C -0.151 175.009 174.900 0.434 0.000 1.237 69 G CA -0.712 44.651 45.100 0.439 0.000 0.946 69 G HN 0.390 nan 8.290 nan 0.000 0.522 70 R N -0.505 120.162 120.500 0.278 0.000 2.537 70 R HA 0.114 4.493 4.340 0.064 0.000 0.280 70 R C 0.593 176.995 176.300 0.170 0.000 1.058 70 R CA -0.139 56.037 56.100 0.127 0.000 1.057 70 R CB 0.645 30.882 30.300 -0.105 0.000 0.973 70 R HN 0.539 nan 8.270 nan 0.000 0.438 71 M N 3.886 123.448 119.600 -0.063 0.000 2.228 71 M HA 0.186 4.704 4.480 0.064 0.000 0.351 71 M C -0.859 175.335 176.300 -0.176 0.000 1.233 71 M CA 0.438 55.506 55.300 -0.387 0.000 1.129 71 M CB 0.478 32.451 32.600 -1.045 0.000 1.604 71 M HN 0.484 nan 8.290 nan 0.000 0.457 72 I N 4.390 124.911 120.570 -0.082 0.000 2.525 72 I HA 0.512 4.721 4.170 0.064 0.000 0.301 72 I C -0.320 175.721 176.117 -0.127 0.000 0.992 72 I CA -0.725 60.529 61.300 -0.077 0.000 1.162 72 I CB 1.939 39.930 38.000 -0.015 0.000 1.332 72 I HN 0.673 nan 8.210 nan 0.000 0.458 73 R N 5.283 125.697 120.500 -0.144 0.000 2.502 73 R HA 0.696 5.075 4.340 0.064 0.000 0.298 73 R C -1.450 174.765 176.300 -0.140 0.000 1.018 73 R CA -0.458 55.546 56.100 -0.161 0.000 0.899 73 R CB 1.625 31.806 30.300 -0.198 0.000 1.181 73 R HN 0.574 nan 8.270 nan 0.000 0.444 74 V N 0.376 120.215 119.914 -0.124 0.000 3.119 74 V HA 0.713 4.872 4.120 0.064 0.000 0.311 74 V C -1.031 174.993 176.094 -0.116 0.000 1.259 74 V CA -1.244 60.973 62.300 -0.139 0.000 1.067 74 V CB 1.901 33.622 31.823 -0.169 0.000 1.123 74 V HN 0.778 nan 8.190 nan 0.000 0.463 75 R N 0.532 120.954 120.500 -0.131 0.000 2.637 75 R HA 0.427 4.806 4.340 0.064 0.000 0.291 75 R C -0.038 176.209 176.300 -0.089 0.000 0.963 75 R CA -0.457 55.577 56.100 -0.110 0.000 0.901 75 R CB 1.630 31.841 30.300 -0.148 0.000 1.160 75 R HN 1.041 nan 8.270 nan 0.000 0.457 76 E N 2.545 122.716 120.200 -0.048 0.000 2.694 76 E HA -0.034 4.354 4.350 0.064 0.000 0.250 76 E C 0.270 176.841 176.600 -0.049 0.000 0.963 76 E CA 1.461 57.846 56.400 -0.026 0.000 0.949 76 E CB 0.116 29.818 29.700 0.003 0.000 0.911 76 E HN 0.876 nan 8.360 nan 0.000 0.500 77 G N 3.991 112.757 108.800 -0.057 0.000 2.218 77 G HA2 -0.204 3.794 3.960 0.064 0.000 0.216 77 G HA3 -0.204 3.794 3.960 0.064 0.000 0.216 77 G C -0.124 174.715 174.900 -0.101 0.000 0.994 77 G CA 0.019 45.080 45.100 -0.064 0.000 0.637 77 G HN 0.647 nan 8.290 nan 0.000 0.505 78 D N 1.081 121.397 120.400 -0.140 0.000 2.357 78 D HA 0.520 5.199 4.640 0.064 0.000 0.242 78 D C 0.370 176.515 176.300 -0.258 0.000 1.153 78 D CA 0.727 54.612 54.000 -0.191 0.000 0.918 78 D CB 0.933 41.600 40.800 -0.221 0.000 1.181 78 D HN 0.050 nan 8.370 nan 0.000 0.435 79 T N 0.829 115.215 114.554 -0.280 0.000 2.758 79 T HA 0.371 4.760 4.350 0.064 0.000 0.285 79 T C -0.282 174.119 174.700 -0.499 0.000 0.981 79 T CA -0.615 61.262 62.100 -0.371 0.000 0.965 79 T CB 0.923 69.635 68.868 -0.260 0.000 0.927 79 T HN -0.032 nan 8.240 nan 0.000 0.448 80 V N 4.275 123.688 119.914 -0.835 0.000 2.333 80 V HA 0.339 4.498 4.120 0.064 0.000 0.274 80 V C 0.412 176.039 176.094 -0.780 0.000 1.028 80 V CA -0.753 61.015 62.300 -0.887 0.000 0.851 80 V CB 1.003 31.997 31.823 -1.382 0.000 1.000 80 V HN 0.839 nan 8.190 nan 0.000 0.456 81 E N 4.556 124.474 120.200 -0.470 0.000 2.081 81 E HA 0.459 4.847 4.350 0.064 0.000 0.281 81 E C -1.236 175.231 176.600 -0.222 0.000 0.986 81 E CA -0.445 55.747 56.400 -0.346 0.000 0.796 81 E CB 1.501 31.072 29.700 -0.215 0.000 1.085 81 E HN 0.525 nan 8.360 nan 0.000 0.398 82 V N 4.905 124.724 119.914 -0.159 0.000 2.394 82 V HA 0.194 4.352 4.120 0.064 0.000 0.282 82 V C 0.054 176.278 176.094 0.217 0.000 1.031 82 V CA -0.569 61.791 62.300 0.099 0.000 0.881 82 V CB 1.378 33.423 31.823 0.369 0.000 0.982 82 V HN 0.716 nan 8.190 nan 0.000 0.451 83 E N 4.439 124.743 120.200 0.173 0.000 2.035 83 E HA 0.301 4.690 4.350 0.064 0.000 0.271 83 E C -1.538 175.199 176.600 0.229 0.000 0.953 83 E CA -0.569 55.934 56.400 0.172 0.000 0.777 83 E CB 0.703 30.453 29.700 0.083 0.000 1.104 83 E HN 0.560 nan 8.360 nan 0.000 0.408 84 F N 3.601 123.626 119.950 0.126 0.000 2.334 84 F HA 0.312 4.877 4.527 0.064 0.000 0.367 84 F C -0.653 175.194 175.800 0.079 0.000 1.115 84 F CA -0.332 57.738 58.000 0.117 0.000 1.116 84 F CB 1.070 40.154 39.000 0.139 0.000 1.230 84 F HN 0.187 nan 8.300 nan 0.000 0.484 85 S N 4.704 120.244 115.700 -0.267 0.000 2.475 85 S HA 0.296 4.804 4.470 0.064 0.000 0.298 85 S C -0.733 173.684 174.600 -0.304 0.000 1.119 85 S CA -0.760 57.329 58.200 -0.186 0.000 1.085 85 S CB 1.075 64.213 63.200 -0.105 0.000 1.028 85 S HN 0.604 nan 8.310 nan 0.000 0.489 86 N N 2.583 121.192 118.700 -0.153 0.000 2.469 86 N HA 0.172 4.950 4.740 0.064 0.000 0.253 86 N C -0.527 174.933 175.510 -0.083 0.000 0.970 86 N CA -0.538 52.439 53.050 -0.121 0.000 0.940 86 N CB 0.345 38.814 38.487 -0.031 0.000 1.128 86 N HN 0.668 nan 8.380 nan 0.000 0.503 87 N N 3.744 122.389 118.700 -0.092 0.000 2.225 87 N HA -0.045 4.733 4.740 0.064 0.000 0.257 87 N C -1.551 173.930 175.510 -0.048 0.000 1.252 87 N CA -0.733 52.279 53.050 -0.063 0.000 0.833 87 N CB 0.849 39.299 38.487 -0.061 0.000 1.068 87 N HN 0.408 nan 8.380 nan 0.000 0.468 88 P HA -0.182 nan 4.420 nan 0.000 0.217 88 P C 0.697 177.978 177.300 -0.032 0.000 1.148 88 P CA 1.268 64.349 63.100 -0.030 0.000 0.828 88 P CB 0.071 31.758 31.700 -0.021 0.000 0.783 89 S N -2.814 112.867 115.700 -0.031 0.000 2.603 89 S HA 0.098 4.607 4.470 0.064 0.000 0.220 89 S C 0.959 175.535 174.600 -0.039 0.000 0.967 89 S CA -0.212 57.972 58.200 -0.027 0.000 0.920 89 S CB -0.861 62.329 63.200 -0.017 0.000 0.773 89 S HN -0.070 nan 8.310 nan 0.000 0.529 90 S N 2.177 117.844 115.700 -0.055 0.000 2.584 90 S HA 0.300 4.808 4.470 0.064 0.000 0.270 90 S C 1.297 175.833 174.600 -0.107 0.000 1.346 90 S CA 0.200 58.350 58.200 -0.083 0.000 1.018 90 S CB 1.087 64.252 63.200 -0.057 0.000 0.899 90 S HN 0.712 nan 8.310 nan 0.000 0.542 91 T N -2.470 111.985 114.554 -0.166 0.000 3.044 91 T HA 0.388 4.777 4.350 0.064 0.000 0.260 91 T C 0.151 174.721 174.700 -0.216 0.000 1.019 91 T CA -0.053 61.958 62.100 -0.147 0.000 0.921 91 T CB -0.495 68.321 68.868 -0.086 0.000 1.053 91 T HN 0.558 nan 8.240 nan 0.000 0.533 92 V N -2.963 116.730 119.914 -0.368 0.000 3.147 92 V HA 0.769 4.928 4.120 0.064 0.000 0.306 92 V C -3.441 172.307 176.094 -0.576 0.000 1.209 92 V CA -3.097 58.943 62.300 -0.434 0.000 1.023 92 V CB 1.758 33.244 31.823 -0.562 0.000 1.059 92 V HN -0.189 nan 8.190 nan 0.000 0.435 93 P HA 0.455 nan 4.420 nan 0.000 0.274 93 P C -1.034 175.839 177.300 -0.713 0.000 1.231 93 P CA 0.247 62.986 63.100 -0.602 0.000 0.790 93 P CB 0.252 31.472 31.700 -0.799 0.000 0.951 94 H N 1.015 119.930 119.070 -0.257 0.000 2.928 94 H HA 0.490 5.085 4.556 0.064 0.000 0.371 94 H C -0.037 175.327 175.328 0.060 0.000 1.186 94 H CA -0.328 55.691 56.048 -0.048 0.000 1.134 94 H CB 2.331 32.126 29.762 0.055 0.000 1.824 94 H HN 0.541 nan 8.280 nan 0.000 0.554 95 N N -0.527 118.303 118.700 0.217 0.000 3.449 95 N HA 0.425 5.204 4.740 0.064 0.000 0.312 95 N C -1.712 173.678 175.510 -0.200 0.000 1.582 95 N CA -0.733 52.188 53.050 -0.214 0.000 0.850 95 N CB 1.809 40.202 38.487 -0.156 0.000 1.822 95 N HN 0.345 nan 8.380 nan 0.000 0.577 96 V N -0.491 119.120 119.914 -0.505 0.000 2.777 96 V HA 0.493 4.652 4.120 0.064 0.000 0.306 96 V C -1.901 173.906 176.094 -0.479 0.000 1.112 96 V CA -0.601 61.446 62.300 -0.422 0.000 0.917 96 V CB 1.728 33.124 31.823 -0.713 0.000 1.018 96 V HN 0.901 nan 8.190 nan 0.000 0.426 97 D N 5.938 126.065 120.400 -0.455 0.000 2.441 97 D HA 0.362 5.041 4.640 0.064 0.000 0.231 97 D C -0.972 175.086 176.300 -0.403 0.000 1.073 97 D CA -0.180 53.590 54.000 -0.383 0.000 0.850 97 D CB 0.741 41.307 40.800 -0.389 0.000 1.062 97 D HN 0.327 nan 8.370 nan 0.000 0.524 98 F N 2.756 122.593 119.950 -0.189 0.000 2.421 98 F HA 0.227 4.792 4.527 0.063 0.000 0.358 98 F C 1.919 177.676 175.800 -0.073 0.000 1.115 98 F CA -0.444 57.463 58.000 -0.155 0.000 1.160 98 F CB 0.978 39.750 39.000 -0.380 0.000 1.123 98 F HN 0.498 nan 8.300 nan 0.000 0.508 99 H N 1.926 121.056 119.070 0.101 0.000 2.545 99 H HA -0.066 4.526 4.556 0.059 0.000 0.282 99 H C 1.802 177.019 175.328 -0.184 0.000 1.020 99 H CA 0.474 56.570 56.048 0.080 0.000 1.243 99 H CB 0.463 30.393 29.762 0.281 0.000 1.377 99 H HN 0.757 nan 8.280 nan 0.000 0.581 100 A N 0.865 123.550 122.820 -0.224 0.000 2.169 100 A HA 0.334 4.692 4.320 0.064 0.000 0.212 100 A C 1.268 178.567 177.584 -0.475 0.000 1.153 100 A CA 0.349 51.905 52.037 -0.803 0.000 0.756 100 A CB 0.121 18.891 19.000 -0.383 0.000 0.813 100 A HN 0.282 nan 8.150 nan 0.000 0.471 101 A N -0.146 122.383 122.820 -0.485 0.000 2.306 101 A HA 0.583 4.941 4.320 0.064 0.000 0.314 101 A C -0.015 177.423 177.584 -0.242 0.000 1.164 101 A CA -0.191 51.490 52.037 -0.594 0.000 0.822 101 A CB 0.254 18.581 19.000 -1.121 0.000 1.130 101 A HN 0.138 nan 8.150 nan 0.000 0.496 102 T N 1.478 115.959 114.554 -0.121 0.000 2.743 102 T HA 0.684 5.072 4.350 0.064 0.000 0.292 102 T C 0.289 174.980 174.700 -0.014 0.000 0.972 102 T CA 0.563 62.633 62.100 -0.050 0.000 0.967 102 T CB 0.885 69.743 68.868 -0.017 0.000 0.926 102 T HN 1.882 nan 8.240 nan 0.000 0.459 103 G N 2.145 110.935 108.800 -0.015 0.000 2.339 103 G HA2 0.230 4.228 3.960 0.064 0.000 0.381 103 G HA3 0.230 4.228 3.960 0.064 0.000 0.381 103 G C -1.033 173.863 174.900 -0.006 0.000 1.400 103 G CA -1.249 43.855 45.100 0.007 0.000 1.002 103 G HN 0.592 nan 8.290 nan 0.000 0.633 104 Q N 0.268 120.066 119.800 -0.003 0.000 3.042 104 Q HA 0.356 4.734 4.340 0.064 0.000 0.358 104 Q C 1.663 177.638 176.000 -0.041 0.000 1.064 104 Q CA 2.572 58.362 55.803 -0.021 0.000 1.188 104 Q CB -0.508 28.216 28.738 -0.023 0.000 0.967 104 Q HN 2.561 nan 8.270 nan 0.000 0.414 105 G N 3.176 111.954 108.800 -0.038 0.000 2.269 105 G HA2 -0.251 3.747 3.960 0.064 0.000 0.277 105 G HA3 -0.251 3.747 3.960 0.064 0.000 0.277 105 G C 0.882 175.745 174.900 -0.061 0.000 1.008 105 G CA 0.773 45.847 45.100 -0.044 0.000 0.774 105 G HN 1.932 nan 8.290 nan 0.000 0.511 106 G N -1.646 107.122 108.800 -0.054 0.000 2.187 106 G HA2 0.227 4.226 3.960 0.064 0.000 0.261 106 G HA3 0.227 4.226 3.960 0.064 0.000 0.261 106 G C 1.799 176.662 174.900 -0.061 0.000 1.000 106 G CA 0.931 45.992 45.100 -0.065 0.000 0.718 106 G HN 2.628 nan 8.290 nan 0.000 0.519 107 G N -1.892 106.847 108.800 -0.102 0.000 2.201 107 G HA2 0.167 4.165 3.960 0.064 0.000 0.212 107 G HA3 0.167 4.165 3.960 0.064 0.000 0.212 107 G C 1.596 176.217 174.900 -0.465 0.000 0.994 107 G CA 1.152 46.067 45.100 -0.308 0.000 0.644 107 G HN 1.930 nan 8.290 nan 0.000 0.508 108 A N 0.841 123.497 122.820 -0.273 0.000 1.892 108 A HA 0.287 4.646 4.320 0.064 0.000 0.218 108 A C 2.861 180.336 177.584 -0.182 0.000 1.188 108 A CA 3.272 55.173 52.037 -0.226 0.000 0.631 108 A CB -1.022 17.906 19.000 -0.119 0.000 0.822 108 A HN 1.829 nan 8.150 nan 0.000 0.447 109 A N -0.304 122.421 122.820 -0.158 0.000 1.877 109 A HA 0.136 4.495 4.320 0.064 0.000 0.216 109 A C 2.485 179.993 177.584 -0.128 0.000 1.186 109 A CA 2.254 54.216 52.037 -0.124 0.000 0.620 109 A CB -1.058 17.877 19.000 -0.108 0.000 0.822 109 A HN 1.199 nan 8.150 nan 0.000 0.443 110 A N -0.676 122.005 122.820 -0.232 0.000 2.121 110 A HA 0.030 4.389 4.320 0.064 0.000 0.218 110 A C 2.003 179.403 177.584 -0.307 0.000 1.154 110 A CA 2.025 53.910 52.037 -0.252 0.000 0.679 110 A CB -0.848 17.955 19.000 -0.329 0.000 0.795 110 A HN 0.804 nan 8.150 nan 0.000 0.458 111 T N -4.513 109.788 114.554 -0.421 0.000 3.134 111 T HA 0.305 4.694 4.350 0.064 0.000 0.260 111 T C 0.120 174.688 174.700 -0.220 0.000 1.027 111 T CA -0.520 61.329 62.100 -0.418 0.000 0.913 111 T CB -0.628 67.731 68.868 -0.850 0.000 1.046 111 T HN 0.136 nan 8.240 nan 0.000 0.553 112 F N 3.973 123.804 119.950 -0.198 0.000 2.538 112 F HA 0.340 4.905 4.527 0.063 0.000 0.382 112 F C -0.167 175.635 175.800 0.004 0.000 1.069 112 F CA 0.229 58.172 58.000 -0.096 0.000 1.138 112 F CB -0.079 38.869 39.000 -0.088 0.000 1.068 112 F HN 0.044 nan 8.300 nan 0.000 0.556 113 T N 6.602 120.990 114.554 -0.275 0.000 2.840 113 T HA 0.683 5.072 4.350 0.064 0.000 0.287 113 T C -0.055 174.493 174.700 -0.252 0.000 0.991 113 T CA -0.548 61.491 62.100 -0.103 0.000 0.964 113 T CB 1.213 70.211 68.868 0.217 0.000 0.954 113 T HN 0.747 nan 8.240 nan 0.000 0.438 114 A N 4.630 127.329 122.820 -0.200 0.000 2.313 114 A HA 0.657 5.015 4.320 0.064 0.000 0.261 114 A C -2.470 175.052 177.584 -0.103 0.000 1.090 114 A CA -1.593 50.337 52.037 -0.179 0.000 0.807 114 A CB -0.357 18.590 19.000 -0.088 0.000 1.055 114 A HN 0.490 nan 8.150 nan 0.000 0.492 115 P HA 0.278 nan 4.420 nan 0.000 0.267 115 P C 0.782 178.055 177.300 -0.044 0.000 1.205 115 P CA 1.951 65.010 63.100 -0.068 0.000 0.765 115 P CB 0.643 32.297 31.700 -0.076 0.000 0.828 116 G N 1.593 110.371 108.800 -0.037 0.000 2.143 116 G HA2 -0.239 3.759 3.960 0.064 0.000 0.249 116 G HA3 -0.239 3.759 3.960 0.064 0.000 0.249 116 G C 0.185 175.077 174.900 -0.013 0.000 0.981 116 G CA -0.209 44.876 45.100 -0.024 0.000 0.665 116 G HN 0.729 nan 8.290 nan 0.000 0.528 117 R N -0.392 120.101 120.500 -0.011 0.000 2.892 117 R HA 0.737 5.116 4.340 0.064 0.000 0.265 117 R C -1.228 175.088 176.300 0.026 0.000 1.025 117 R CA -0.192 55.914 56.100 0.010 0.000 0.982 117 R CB 1.500 31.809 30.300 0.015 0.000 1.185 117 R HN 0.076 nan 8.270 nan 0.000 0.484 118 T N 1.237 115.821 114.554 0.050 0.000 2.881 118 T HA 0.342 4.731 4.350 0.064 0.000 0.291 118 T C -1.154 173.619 174.700 0.121 0.000 0.990 118 T CA -0.447 61.700 62.100 0.079 0.000 0.976 118 T CB 1.579 70.480 68.868 0.054 0.000 0.970 118 T HN 0.475 nan 8.240 nan 0.000 0.438 119 S N 2.180 117.997 115.700 0.195 0.000 2.509 119 S HA 0.743 5.252 4.470 0.064 0.000 0.297 119 S C -0.103 174.640 174.600 0.238 0.000 1.118 119 S CA -0.710 57.608 58.200 0.197 0.000 1.074 119 S CB 1.452 64.768 63.200 0.194 0.000 1.038 119 S HN 0.669 nan 8.310 nan 0.000 0.498 120 T N 3.542 118.221 114.554 0.208 0.000 2.841 120 T HA 0.744 5.132 4.350 0.064 0.000 0.283 120 T C -0.832 174.057 174.700 0.314 0.000 1.000 120 T CA -0.520 61.718 62.100 0.231 0.000 0.977 120 T CB 0.565 69.513 68.868 0.134 0.000 0.979 120 T HN 0.597 nan 8.240 nan 0.000 0.446 121 F N 0.358 120.348 119.950 0.066 0.000 2.773 121 F HA 0.768 5.333 4.527 0.063 0.000 0.314 121 F C -1.294 174.530 175.800 0.040 0.000 1.160 121 F CA -0.985 57.049 58.000 0.056 0.000 0.920 121 F CB 1.058 40.102 39.000 0.074 0.000 1.323 121 F HN 0.616 nan 8.300 nan 0.000 0.457 122 S N 1.489 116.781 115.700 -0.680 0.000 2.588 122 S HA 0.902 5.411 4.470 0.064 0.000 0.275 122 S C -1.423 172.823 174.600 -0.591 0.000 1.130 122 S CA -0.580 57.145 58.200 -0.792 0.000 0.855 122 S CB 2.188 65.147 63.200 -0.401 0.000 1.116 122 S HN 1.626 nan 8.310 nan 0.000 0.472 123 F N -0.919 118.663 119.950 -0.612 0.000 2.641 123 F HA 0.735 5.301 4.527 0.066 0.000 0.308 123 F C -1.013 174.620 175.800 -0.278 0.000 1.105 123 F CA -1.073 56.719 58.000 -0.346 0.000 0.964 123 F CB 1.462 40.300 39.000 -0.270 0.000 1.294 123 F HN 0.783 nan 8.300 nan 0.000 0.442 124 K N 2.314 122.693 120.400 -0.035 0.000 2.201 124 K HA 0.733 5.091 4.320 0.064 0.000 0.278 124 K C -0.437 176.184 176.600 0.036 0.000 1.027 124 K CA -0.593 55.628 56.287 -0.109 0.000 0.909 124 K CB 1.395 33.863 32.500 -0.054 0.000 1.062 124 K HN 0.955 nan 8.250 nan 0.000 0.465 125 A N 6.397 129.166 122.820 -0.085 0.000 2.805 125 A HA 0.175 4.534 4.320 0.064 0.000 0.301 125 A C 0.894 178.475 177.584 -0.005 0.000 1.557 125 A CA -0.310 51.733 52.037 0.011 0.000 1.254 125 A CB -0.493 18.468 19.000 -0.064 0.000 1.114 125 A HN 0.948 nan 8.150 nan 0.000 0.553 126 L N 0.172 121.403 121.223 0.013 0.000 2.201 126 L HA -0.100 4.278 4.340 0.064 0.000 0.212 126 L C 0.900 177.785 176.870 0.025 0.000 1.105 126 L CA 1.091 55.936 54.840 0.009 0.000 0.775 126 L CB -0.209 41.857 42.059 0.011 0.000 0.913 126 L HN 0.684 nan 8.230 nan 0.000 0.440 127 Q N -0.341 119.483 119.800 0.040 0.000 2.331 127 Q HA 0.366 4.745 4.340 0.064 0.000 0.272 127 Q C -2.423 173.692 176.000 0.191 0.000 1.062 127 Q CA -2.029 53.836 55.803 0.103 0.000 0.806 127 Q CB 2.474 31.292 28.738 0.133 0.000 1.312 127 Q HN -0.142 nan 8.270 nan 0.000 0.431 128 P HA 0.360 nan 4.420 nan 0.000 0.272 128 P C -0.190 177.254 177.300 0.240 0.000 1.230 128 P CA 0.261 63.468 63.100 0.179 0.000 0.788 128 P CB 1.078 32.835 31.700 0.094 0.000 0.949 129 G N 0.202 109.090 108.800 0.147 0.000 2.359 129 G HA2 0.299 4.297 3.960 0.064 0.000 0.293 129 G HA3 0.299 4.297 3.960 0.064 0.000 0.293 129 G C -2.413 172.306 174.900 -0.301 0.000 1.300 129 G CA -0.709 44.281 45.100 -0.184 0.000 0.888 129 G HN 0.616 nan 8.290 nan 0.000 0.541 130 L N 0.825 121.745 121.223 -0.505 0.000 2.318 130 L HA 0.793 5.171 4.340 0.064 0.000 0.277 130 L C -1.405 175.259 176.870 -0.343 0.000 1.008 130 L CA -1.166 53.525 54.840 -0.249 0.000 0.846 130 L CB 0.417 42.420 42.059 -0.094 0.000 1.220 130 L HN 0.503 nan 8.230 nan 0.000 0.423 131 Y N 5.052 125.420 120.300 0.113 0.000 2.360 131 Y HA 0.490 5.081 4.550 0.068 0.000 0.337 131 Y C 0.386 176.361 175.900 0.124 0.000 1.039 131 Y CA -1.037 57.159 58.100 0.160 0.000 1.109 131 Y CB 1.469 40.054 38.460 0.209 0.000 1.201 131 Y HN 0.324 nan 8.280 nan 0.000 0.458 132 I N 4.041 124.724 120.570 0.187 0.000 2.638 132 I HA 0.006 4.214 4.170 0.064 0.000 0.286 132 I C -0.345 175.667 176.117 -0.175 0.000 1.088 132 I CA -0.476 60.785 61.300 -0.066 0.000 1.397 132 I CB 0.430 38.326 38.000 -0.173 0.000 1.414 132 I HN 0.638 nan 8.210 nan 0.000 0.566 133 Y N 3.891 124.115 120.300 -0.127 0.000 2.512 133 Y HA 0.743 5.333 4.550 0.068 0.000 0.348 133 Y C -0.700 175.115 175.900 -0.141 0.000 0.990 133 Y CA -1.222 56.681 58.100 -0.328 0.000 1.033 133 Y CB 1.190 39.371 38.460 -0.465 0.000 1.259 133 Y HN 0.705 nan 8.280 nan 0.000 0.461 134 H N 0.020 119.166 119.070 0.127 0.000 3.014 134 H HA 0.502 5.097 4.556 0.064 0.000 0.337 134 H C -1.391 174.172 175.328 0.392 0.000 1.320 134 H CA -1.610 54.661 56.048 0.372 0.000 1.128 134 H CB 0.736 30.649 29.762 0.253 0.000 1.862 134 H HN 1.124 nan 8.280 nan 0.000 0.536 135 C N 1.186 120.891 119.300 0.675 0.000 2.652 135 C HA 0.697 5.195 4.460 0.064 0.000 0.412 135 C C 1.279 176.509 174.990 0.401 0.000 1.294 135 C CA 0.586 59.878 59.018 0.456 0.000 2.127 135 C CB -0.986 26.986 27.740 0.386 0.000 2.691 135 C HN 0.943 nan 8.230 nan 0.000 0.615 136 A N 4.796 127.725 122.820 0.183 0.000 2.610 136 A HA 0.474 4.833 4.320 0.064 0.000 0.290 136 A C -0.160 177.434 177.584 0.016 0.000 1.001 136 A CA -0.078 52.045 52.037 0.145 0.000 1.004 136 A CB -0.039 19.028 19.000 0.112 0.000 1.220 136 A HN 0.726 nan 8.150 nan 0.000 0.507 137 V N 1.272 121.085 119.914 -0.167 0.000 2.649 137 V HA 0.507 4.666 4.120 0.064 0.000 0.292 137 V C 1.012 176.978 176.094 -0.214 0.000 1.055 137 V CA -0.135 62.008 62.300 -0.262 0.000 1.023 137 V CB 1.230 32.693 31.823 -0.600 0.000 0.992 137 V HN 0.619 nan 8.190 nan 0.000 0.480 138 A N 7.577 130.388 122.820 -0.015 0.000 2.477 138 A HA 0.515 4.874 4.320 0.064 0.000 0.246 138 A C -1.895 175.801 177.584 0.188 0.000 1.078 138 A CA -0.939 51.145 52.037 0.080 0.000 0.770 138 A CB -0.220 18.817 19.000 0.061 0.000 1.011 138 A HN 0.702 nan 8.150 nan 0.000 0.494 139 P HA 0.196 nan 4.420 nan 0.000 0.287 139 P C 0.960 178.401 177.300 0.235 0.000 1.294 139 P CA -0.344 62.873 63.100 0.194 0.000 0.776 139 P CB 1.188 32.990 31.700 0.169 0.000 0.889 140 V N 4.230 124.232 119.914 0.147 0.000 2.278 140 V HA -0.259 3.900 4.120 0.064 0.000 0.251 140 V C 2.724 178.894 176.094 0.127 0.000 1.062 140 V CA 2.804 65.189 62.300 0.141 0.000 1.038 140 V CB -1.649 30.235 31.823 0.102 0.000 0.646 140 V HN 0.759 nan 8.190 nan 0.000 0.447 141 G N -1.365 107.481 108.800 0.076 0.000 2.432 141 G HA2 -0.320 3.679 3.960 0.064 0.000 0.219 141 G HA3 -0.320 3.679 3.960 0.064 0.000 0.219 141 G C 1.624 176.506 174.900 -0.031 0.000 1.135 141 G CA 1.145 46.261 45.100 0.026 0.000 0.767 141 G HN 0.469 nan 8.290 nan 0.000 0.550 142 M N -0.575 118.993 119.600 -0.053 0.000 2.156 142 M HA -0.015 4.503 4.480 0.064 0.000 0.264 142 M C 2.400 178.469 176.300 -0.384 0.000 1.067 142 M CA 1.200 56.224 55.300 -0.460 0.000 1.131 142 M CB -0.241 32.160 32.600 -0.331 0.000 1.368 142 M HN 0.283 nan 8.290 nan 0.000 0.416 143 H N -0.113 118.960 119.070 0.004 0.000 2.387 143 H HA -0.108 4.486 4.556 0.063 0.000 0.299 143 H C 2.102 177.504 175.328 0.123 0.000 1.090 143 H CA 1.964 58.159 56.048 0.245 0.000 1.332 143 H CB -0.134 29.833 29.762 0.342 0.000 1.386 143 H HN 0.455 nan 8.280 nan 0.000 0.516 144 I N 0.538 121.216 120.570 0.181 0.000 2.233 144 I HA -0.187 4.022 4.170 0.064 0.000 0.243 144 I C 2.835 179.007 176.117 0.092 0.000 1.093 144 I CA 0.809 62.216 61.300 0.178 0.000 1.380 144 I CB -0.256 37.775 38.000 0.052 0.000 1.067 144 I HN 0.138 nan 8.210 nan 0.000 0.413 145 A N 0.706 123.473 122.820 -0.087 0.000 2.019 145 A HA -0.191 4.167 4.320 0.064 0.000 0.219 145 A C 1.858 179.305 177.584 -0.228 0.000 1.164 145 A CA 1.662 53.598 52.037 -0.168 0.000 0.644 145 A CB -0.587 18.368 19.000 -0.075 0.000 0.805 145 A HN 0.414 nan 8.150 nan 0.000 0.449 146 N N -0.849 117.701 118.700 -0.251 0.000 2.521 146 N HA 0.117 4.895 4.740 0.064 0.000 0.188 146 N C 1.046 176.657 175.510 0.168 0.000 1.146 146 N CA 1.124 54.100 53.050 -0.124 0.000 0.893 146 N CB 0.369 38.411 38.487 -0.742 0.000 0.975 146 N HN 0.677 nan 8.380 nan 0.000 0.451 147 G N 0.021 108.860 108.800 0.064 0.000 2.159 147 G HA2 -0.195 3.803 3.960 0.064 0.000 0.170 147 G HA3 -0.195 3.803 3.960 0.064 0.000 0.170 147 G C 0.036 174.659 174.900 -0.460 0.000 1.007 147 G CA -0.435 44.597 45.100 -0.114 0.000 0.672 147 G HN 0.199 nan 8.290 nan 0.000 0.507 148 M N 1.209 120.693 119.600 -0.194 0.000 3.213 148 M HA 0.515 5.033 4.480 0.064 0.000 0.275 148 M C -0.062 176.425 176.300 0.313 0.000 1.424 148 M CA -0.099 55.104 55.300 -0.162 0.000 1.561 148 M CB -0.642 31.869 32.600 -0.148 0.000 1.109 148 M HN 0.442 nan 8.290 nan 0.000 0.552 149 Y N -1.218 119.352 120.300 0.450 0.000 2.677 149 Y HA 0.908 5.503 4.550 0.076 0.000 0.334 149 Y C -0.429 175.449 175.900 -0.036 0.000 1.196 149 Y CA -1.367 56.888 58.100 0.259 0.000 1.059 149 Y CB 0.754 39.280 38.460 0.111 0.000 1.315 149 Y HN 0.383 nan 8.280 nan 0.000 0.455 150 G N 0.393 108.939 108.800 -0.422 0.000 2.570 150 G HA2 0.609 4.608 3.960 0.064 0.000 0.310 150 G HA3 0.609 4.608 3.960 0.064 0.000 0.310 150 G C -2.497 172.053 174.900 -0.584 0.000 1.266 150 G CA -1.134 43.649 45.100 -0.528 0.000 0.825 150 G HN 0.738 nan 8.290 nan 0.000 0.483 151 L N 0.285 121.434 121.223 -0.124 0.000 2.401 151 L HA 0.700 5.078 4.340 0.064 0.000 0.266 151 L C -1.015 175.988 176.870 0.223 0.000 0.991 151 L CA -0.845 54.043 54.840 0.079 0.000 0.818 151 L CB 2.541 44.687 42.059 0.146 0.000 1.321 151 L HN 0.577 nan 8.230 nan 0.000 0.413 152 I N 3.405 124.161 120.570 0.309 0.000 2.439 152 I HA 0.376 4.585 4.170 0.064 0.000 0.285 152 I C -1.375 174.839 176.117 0.161 0.000 1.021 152 I CA -0.809 60.641 61.300 0.250 0.000 1.091 152 I CB 1.736 39.961 38.000 0.375 0.000 1.242 152 I HN 0.480 nan 8.210 nan 0.000 0.439 153 L N 9.059 130.273 121.223 -0.016 0.000 2.265 153 L HA 0.478 4.856 4.340 0.064 0.000 0.288 153 L C -1.103 175.768 176.870 0.001 0.000 1.058 153 L CA -0.052 54.752 54.840 -0.060 0.000 0.809 153 L CB 1.388 43.271 42.059 -0.292 0.000 1.179 153 L HN 0.409 nan 8.230 nan 0.000 0.429 154 V N 5.726 125.700 119.914 0.101 0.000 2.311 154 V HA 0.339 4.498 4.120 0.064 0.000 0.275 154 V C 0.312 176.429 176.094 0.040 0.000 1.022 154 V CA -0.708 61.645 62.300 0.088 0.000 0.830 154 V CB 0.722 32.664 31.823 0.198 0.000 1.012 154 V HN 0.766 nan 8.190 nan 0.000 0.452 155 E N 5.849 126.038 120.200 -0.019 0.000 2.390 155 E HA 0.221 4.610 4.350 0.064 0.000 0.261 155 E C -2.373 174.224 176.600 -0.006 0.000 1.076 155 E CA -1.502 54.882 56.400 -0.026 0.000 0.905 155 E CB 0.707 30.376 29.700 -0.052 0.000 0.984 155 E HN 0.435 nan 8.360 nan 0.000 0.427 156 P HA 0.016 nan 4.420 nan 0.000 0.274 156 P C 0.396 177.694 177.300 -0.003 0.000 1.237 156 P CA -0.352 62.759 63.100 0.018 0.000 0.793 156 P CB 0.675 32.396 31.700 0.036 0.000 0.977 157 K N 1.680 122.078 120.400 -0.003 0.000 2.089 157 K HA -0.213 4.146 4.320 0.064 0.000 0.210 157 K C 1.271 177.861 176.600 -0.016 0.000 1.048 157 K CA 2.016 58.293 56.287 -0.017 0.000 0.926 157 K CB -0.523 31.973 32.500 -0.007 0.000 0.714 157 K HN 0.547 nan 8.250 nan 0.000 0.448 158 E N -0.193 120.007 120.200 -0.001 0.000 2.427 158 E HA 0.095 4.483 4.350 0.064 0.000 0.196 158 E C 0.995 177.594 176.600 -0.002 0.000 1.028 158 E CA 0.491 56.892 56.400 0.002 0.000 0.864 158 E CB -0.073 29.634 29.700 0.013 0.000 0.813 158 E HN 0.409 nan 8.360 nan 0.000 0.514 159 G N -0.232 108.564 108.800 -0.006 0.000 2.660 159 G HA2 -0.187 3.812 3.960 0.064 0.000 0.247 159 G HA3 -0.187 3.812 3.960 0.064 0.000 0.247 159 G C -0.873 174.032 174.900 0.008 0.000 1.328 159 G CA -0.560 44.533 45.100 -0.011 0.000 0.884 159 G HN 0.108 nan 8.290 nan 0.000 0.531 160 L N 0.427 121.653 121.223 0.005 0.000 2.323 160 L HA 0.578 4.957 4.340 0.064 0.000 0.265 160 L C -1.889 174.993 176.870 0.020 0.000 1.012 160 L CA -2.010 52.844 54.840 0.023 0.000 0.820 160 L CB 2.057 44.122 42.059 0.010 0.000 1.334 160 L HN 0.483 nan 8.230 nan 0.000 0.427 161 P HA 0.074 nan 4.420 nan 0.000 0.267 161 P C -1.068 176.233 177.300 0.001 0.000 1.200 161 P CA -0.307 62.805 63.100 0.019 0.000 0.772 161 P CB 0.306 32.024 31.700 0.030 0.000 0.855 162 K N 1.323 121.718 120.400 -0.007 0.000 2.326 162 K HA 0.342 4.701 4.320 0.064 0.000 0.275 162 K C -0.187 176.394 176.600 -0.032 0.000 1.018 162 K CA -0.191 56.084 56.287 -0.020 0.000 0.962 162 K CB 0.617 33.106 32.500 -0.019 0.000 0.953 162 K HN 0.172 nan 8.250 nan 0.000 0.475 163 V N 1.880 121.764 119.914 -0.050 0.000 3.007 163 V HA 0.049 4.207 4.120 0.064 0.000 0.311 163 V C 0.523 176.564 176.094 -0.088 0.000 1.120 163 V CA -0.659 61.595 62.300 -0.077 0.000 0.980 163 V CB 2.227 33.982 31.823 -0.112 0.000 1.033 163 V HN 0.704 nan 8.190 nan 0.000 0.429 164 D N 1.203 121.546 120.400 -0.095 0.000 2.123 164 D HA 0.036 4.715 4.640 0.064 0.000 0.200 164 D C 0.368 176.583 176.300 -0.141 0.000 0.976 164 D CA 1.273 55.219 54.000 -0.090 0.000 0.831 164 D CB 0.352 41.115 40.800 -0.061 0.000 0.974 164 D HN 0.346 nan 8.370 nan 0.000 0.469 165 K N 0.894 121.162 120.400 -0.219 0.000 2.443 165 K HA 0.402 4.760 4.320 0.064 0.000 0.252 165 K C -0.809 175.432 176.600 -0.599 0.000 0.933 165 K CA -0.344 55.696 56.287 -0.411 0.000 0.792 165 K CB 2.743 35.013 32.500 -0.383 0.000 1.185 165 K HN -0.089 nan 8.250 nan 0.000 0.425 166 E N 2.390 122.188 120.200 -0.670 0.000 2.210 166 E HA 0.429 4.818 4.350 0.064 0.000 0.266 166 E C -1.198 175.073 176.600 -0.548 0.000 0.883 166 E CA -0.576 55.555 56.400 -0.449 0.000 0.761 166 E CB 1.472 31.143 29.700 -0.049 0.000 1.156 166 E HN 0.288 nan 8.360 nan 0.000 0.412 167 F N 1.644 121.667 119.950 0.121 0.000 2.551 167 F HA 0.311 4.876 4.527 0.062 0.000 0.316 167 F C -0.706 175.266 175.800 0.286 0.000 1.089 167 F CA -1.226 56.871 58.000 0.162 0.000 0.915 167 F CB 1.337 40.389 39.000 0.087 0.000 1.186 167 F HN 0.417 nan 8.300 nan 0.000 0.456 168 Y N 4.276 124.766 120.300 0.317 0.000 2.417 168 Y HA 0.715 5.302 4.550 0.062 0.000 0.336 168 Y C -1.367 174.635 175.900 0.169 0.000 0.961 168 Y CA -2.017 56.213 58.100 0.215 0.000 1.215 168 Y CB 0.350 38.901 38.460 0.151 0.000 1.120 168 Y HN 0.452 nan 8.280 nan 0.000 0.499 169 I N 6.393 127.057 120.570 0.157 0.000 2.498 169 I HA 0.502 4.711 4.170 0.064 0.000 0.290 169 I C -1.143 174.968 176.117 -0.010 0.000 1.032 169 I CA -0.733 60.556 61.300 -0.019 0.000 1.073 169 I CB 2.202 40.149 38.000 -0.088 0.000 1.251 169 I HN 0.271 nan 8.210 nan 0.000 0.426 170 V N 5.513 125.444 119.914 0.028 0.000 2.524 170 V HA 0.384 4.542 4.120 0.064 0.000 0.297 170 V C -0.291 175.943 176.094 0.233 0.000 1.035 170 V CA -0.660 61.701 62.300 0.102 0.000 0.867 170 V CB 1.604 33.480 31.823 0.088 0.000 1.004 170 V HN 0.757 nan 8.190 nan 0.000 0.426 171 Q N 2.295 122.227 119.800 0.220 0.000 2.299 171 Q HA 0.684 5.063 4.340 0.064 0.000 0.246 171 Q C 0.009 176.005 176.000 -0.008 0.000 0.935 171 Q CA -0.068 55.827 55.803 0.154 0.000 0.887 171 Q CB 1.725 30.554 28.738 0.153 0.000 1.223 171 Q HN 0.967 nan 8.270 nan 0.000 0.439 172 G N 2.516 111.326 108.800 0.017 0.000 2.746 172 G HA2 0.304 4.303 3.960 0.064 0.000 0.297 172 G HA3 0.304 4.303 3.960 0.064 0.000 0.297 172 G C -1.786 173.098 174.900 -0.026 0.000 1.426 172 G CA -0.737 44.327 45.100 -0.059 0.000 0.989 172 G HN 0.736 nan 8.290 nan 0.000 0.520 173 D N 0.380 120.680 120.400 -0.166 0.000 2.168 173 D HA 0.584 5.262 4.640 0.064 0.000 0.246 173 D C -1.036 175.035 176.300 -0.382 0.000 1.050 173 D CA -0.336 53.562 54.000 -0.170 0.000 0.857 173 D CB 2.128 42.836 40.800 -0.155 0.000 1.169 173 D HN 0.126 nan 8.370 nan 0.000 0.453 174 F N 0.498 120.240 119.950 -0.347 0.000 2.532 174 F HA 0.326 4.893 4.527 0.066 0.000 0.321 174 F C -0.655 174.857 175.800 -0.480 0.000 1.089 174 F CA -1.052 56.776 58.000 -0.287 0.000 0.926 174 F CB 1.774 40.585 39.000 -0.314 0.000 1.168 174 F HN 0.184 nan 8.300 nan 0.000 0.459 175 Y N 1.116 121.552 120.300 0.226 0.000 2.464 175 Y HA 0.393 4.978 4.550 0.059 0.000 0.326 175 Y C 0.153 176.143 175.900 0.149 0.000 0.969 175 Y CA -0.890 57.287 58.100 0.129 0.000 1.270 175 Y CB 1.410 39.875 38.460 0.008 0.000 1.103 175 Y HN 0.405 nan 8.280 nan 0.000 0.491 176 T N 2.954 117.645 114.554 0.228 0.000 2.837 176 T HA 0.146 4.534 4.350 0.064 0.000 0.285 176 T C 1.274 176.045 174.700 0.117 0.000 0.984 176 T CA -0.792 61.447 62.100 0.231 0.000 1.049 176 T CB 1.359 70.404 68.868 0.295 0.000 0.947 176 T HN 0.702 nan 8.240 nan 0.000 0.472 177 K N 2.488 122.939 120.400 0.084 0.000 2.032 177 K HA -0.023 4.336 4.320 0.064 0.000 0.209 177 K C 1.189 177.808 176.600 0.032 0.000 1.048 177 K CA 1.050 57.353 56.287 0.026 0.000 0.927 177 K CB -0.383 32.124 32.500 0.012 0.000 0.712 177 K HN 0.703 nan 8.250 nan 0.000 0.441 178 G N 1.104 109.937 108.800 0.056 0.000 2.562 178 G HA2 0.146 4.145 3.960 0.064 0.000 0.275 178 G HA3 0.146 4.145 3.960 0.064 0.000 0.275 178 G C -0.997 173.924 174.900 0.035 0.000 1.196 178 G CA -0.642 44.483 45.100 0.043 0.000 0.908 178 G HN 0.389 nan 8.290 nan 0.000 0.524 179 K N 0.290 120.694 120.400 0.006 0.000 2.138 179 K HA 0.339 4.697 4.320 0.064 0.000 0.251 179 K C 0.235 176.797 176.600 -0.063 0.000 1.015 179 K CA -0.864 55.401 56.287 -0.037 0.000 0.917 179 K CB 0.809 33.282 32.500 -0.044 0.000 1.021 179 K HN 0.207 nan 8.250 nan 0.000 0.485 180 K N 0.540 120.817 120.400 -0.205 0.000 2.504 180 K HA -0.116 4.243 4.320 0.064 0.000 0.278 180 K C 0.733 177.262 176.600 -0.117 0.000 1.025 180 K CA 1.798 57.850 56.287 -0.391 0.000 1.093 180 K CB -0.193 31.985 32.500 -0.537 0.000 0.873 180 K HN 0.991 nan 8.250 nan 0.000 0.483 181 G N 2.352 111.181 108.800 0.048 0.000 2.254 181 G HA2 -0.273 3.726 3.960 0.064 0.000 0.225 181 G HA3 -0.273 3.726 3.960 0.064 0.000 0.225 181 G C 0.150 175.098 174.900 0.080 0.000 1.003 181 G CA 0.105 45.251 45.100 0.076 0.000 0.622 181 G HN 0.924 nan 8.290 nan 0.000 0.507 182 A N 1.566 124.432 122.820 0.077 0.000 2.548 182 A HA 0.521 4.880 4.320 0.064 0.000 0.247 182 A C 0.862 178.492 177.584 0.076 0.000 1.067 182 A CA 0.534 52.609 52.037 0.064 0.000 0.757 182 A CB 0.200 19.235 19.000 0.058 0.000 0.996 182 A HN 0.438 nan 8.150 nan 0.000 0.504 183 Q N 0.977 120.809 119.800 0.054 0.000 2.443 183 Q HA 0.486 4.865 4.340 0.064 0.000 0.232 183 Q C 0.867 176.892 176.000 0.042 0.000 1.026 183 Q CA 1.071 56.903 55.803 0.047 0.000 0.924 183 Q CB 0.651 29.409 28.738 0.033 0.000 1.256 183 Q HN 1.826 nan 8.270 nan 0.000 0.519 184 G N -0.316 108.505 108.800 0.036 0.000 2.698 184 G HA2 -0.232 3.767 3.960 0.064 0.000 0.225 184 G HA3 -0.232 3.767 3.960 0.064 0.000 0.225 184 G C -1.172 173.747 174.900 0.032 0.000 1.345 184 G CA -0.440 44.677 45.100 0.029 0.000 0.871 184 G HN 0.520 nan 8.290 nan 0.000 0.540 185 L N 0.869 122.104 121.223 0.020 0.000 2.456 185 L HA 0.472 4.851 4.340 0.064 0.000 0.277 185 L C 0.416 177.293 176.870 0.012 0.000 1.124 185 L CA -0.099 54.746 54.840 0.007 0.000 0.880 185 L CB 0.584 42.636 42.059 -0.011 0.000 1.192 185 L HN 0.519 nan 8.230 nan 0.000 0.463 186 Q N 7.030 126.853 119.800 0.039 0.000 2.303 186 Q HA 0.448 4.827 4.340 0.064 0.000 0.257 186 Q C -2.241 173.783 176.000 0.039 0.000 0.941 186 Q CA -1.895 53.956 55.803 0.080 0.000 0.931 186 Q CB 1.243 30.080 28.738 0.165 0.000 1.215 186 Q HN 0.493 nan 8.270 nan 0.000 0.437 187 P HA 0.100 nan 4.420 nan 0.000 0.274 187 P C -0.494 176.859 177.300 0.088 0.000 1.237 187 P CA -0.535 62.547 63.100 -0.030 0.000 0.793 187 P CB 0.392 32.084 31.700 -0.013 0.000 0.977 188 F N 1.851 121.746 119.950 -0.092 0.000 2.538 188 F HA 0.152 4.716 4.527 0.061 0.000 0.371 188 F C 0.330 176.155 175.800 0.041 0.000 1.087 188 F CA -0.081 57.941 58.000 0.036 0.000 1.250 188 F CB 0.041 38.978 39.000 -0.105 0.000 1.110 188 F HN 0.145 nan 8.300 nan 0.000 0.570 189 D N 6.837 126.835 120.400 -0.669 0.000 2.460 189 D HA 0.081 4.759 4.640 0.064 0.000 0.232 189 D C 0.858 176.608 176.300 -0.916 0.000 1.079 189 D CA -0.339 53.320 54.000 -0.569 0.000 0.864 189 D CB 1.193 41.870 40.800 -0.205 0.000 1.048 189 D HN 0.792 nan 8.370 nan 0.000 0.523 190 M N 3.418 122.530 119.600 -0.813 0.000 2.108 190 M HA -0.168 4.351 4.480 0.064 0.000 0.261 190 M C 0.867 176.980 176.300 -0.312 0.000 1.066 190 M CA 1.758 56.742 55.300 -0.526 0.000 1.107 190 M CB -0.066 32.435 32.600 -0.165 0.000 1.356 190 M HN 0.220 nan 8.290 nan 0.000 0.406 191 D N 0.102 120.370 120.400 -0.219 0.000 2.123 191 D HA -0.171 4.507 4.640 0.064 0.000 0.196 191 D C 1.937 178.157 176.300 -0.133 0.000 0.992 191 D CA 1.463 55.380 54.000 -0.137 0.000 0.833 191 D CB -0.388 40.357 40.800 -0.091 0.000 0.954 191 D HN 0.483 nan 8.370 nan 0.000 0.455 192 K N 0.607 120.928 120.400 -0.132 0.000 2.097 192 K HA 0.014 4.372 4.320 0.064 0.000 0.205 192 K C 2.165 178.687 176.600 -0.130 0.000 1.050 192 K CA 0.949 57.226 56.287 -0.016 0.000 0.938 192 K CB -0.032 32.545 32.500 0.128 0.000 0.718 192 K HN 0.032 nan 8.250 nan 0.000 0.442 193 A N 1.140 123.649 122.820 -0.519 0.000 1.877 193 A HA -0.130 4.229 4.320 0.064 0.000 0.216 193 A C 2.379 179.681 177.584 -0.469 0.000 1.186 193 A CA 1.438 52.839 52.037 -1.060 0.000 0.620 193 A CB -0.733 17.818 19.000 -0.748 0.000 0.822 193 A HN 0.062 nan 8.150 nan 0.000 0.443 194 V N -0.226 119.536 119.914 -0.254 0.000 2.407 194 V HA -0.228 3.931 4.120 0.064 0.000 0.248 194 V C 2.873 178.913 176.094 -0.091 0.000 1.055 194 V CA 1.914 64.134 62.300 -0.133 0.000 1.049 194 V CB -1.015 30.756 31.823 -0.087 0.000 0.662 194 V HN 0.608 nan 8.190 nan 0.000 0.455 195 A N -1.390 121.382 122.820 -0.079 0.000 2.206 195 A HA -0.013 4.345 4.320 0.064 0.000 0.211 195 A C 0.969 178.558 177.584 0.009 0.000 1.158 195 A CA 0.560 52.581 52.037 -0.027 0.000 0.761 195 A CB -0.366 18.625 19.000 -0.015 0.000 0.801 195 A HN 0.670 nan 8.150 nan 0.000 0.473 196 E N -0.591 119.616 120.200 0.011 0.000 2.340 196 E HA -0.161 4.228 4.350 0.064 0.000 0.240 196 E C -0.937 175.787 176.600 0.206 0.000 1.154 196 E CA 0.541 57.014 56.400 0.122 0.000 0.717 196 E CB -1.488 28.252 29.700 0.067 0.000 1.250 196 E HN 0.761 nan 8.360 nan 0.000 0.386 197 Q N -0.000 119.979 119.800 0.300 0.000 2.907 197 Q HA 0.243 4.622 4.340 0.064 0.000 0.262 197 Q C -2.331 173.771 176.000 0.170 0.000 0.997 197 Q CA -1.481 54.426 55.803 0.174 0.000 0.797 197 Q CB 1.781 30.571 28.738 0.086 0.000 1.228 197 Q HN 0.177 nan 8.270 nan 0.000 0.466 198 P HA 0.100 nan 4.420 nan 0.000 0.274 198 P C 0.242 177.378 177.300 -0.275 0.000 1.246 198 P CA -0.092 62.660 63.100 -0.579 0.000 0.795 198 P CB 1.572 32.804 31.700 -0.781 0.000 1.006 199 E N -0.043 119.996 120.200 -0.269 0.000 2.290 199 E HA 0.073 4.462 4.350 0.064 0.000 0.197 199 E C -0.101 176.189 176.600 -0.516 0.000 0.948 199 E CA 0.898 57.107 56.400 -0.318 0.000 0.895 199 E CB 0.019 29.562 29.700 -0.261 0.000 0.865 199 E HN 0.519 nan 8.360 nan 0.000 0.486 200 Y N -0.602 119.606 120.300 -0.153 0.000 2.462 200 Y HA 0.442 5.029 4.550 0.062 0.000 0.346 200 Y C -0.349 175.496 175.900 -0.091 0.000 0.976 200 Y CA -1.009 57.021 58.100 -0.116 0.000 1.044 200 Y CB 2.206 40.580 38.460 -0.143 0.000 1.230 200 Y HN -0.404 nan 8.280 nan 0.000 0.455 201 V N 4.297 124.237 119.914 0.043 0.000 2.447 201 V HA 0.687 4.845 4.120 0.064 0.000 0.292 201 V C -0.721 175.312 176.094 -0.102 0.000 1.021 201 V CA -0.769 61.511 62.300 -0.032 0.000 0.850 201 V CB 1.326 33.089 31.823 -0.100 0.000 1.005 201 V HN 0.636 nan 8.190 nan 0.000 0.426 202 V N 0.974 120.841 119.914 -0.078 0.000 3.160 202 V HA 0.768 4.926 4.120 0.064 0.000 0.310 202 V C -1.307 174.660 176.094 -0.212 0.000 1.181 202 V CA -0.975 61.224 62.300 -0.168 0.000 1.047 202 V CB 2.504 34.297 31.823 -0.051 0.000 1.068 202 V HN 0.429 nan 8.190 nan 0.000 0.441 203 F N 1.231 121.232 119.950 0.085 0.000 2.427 203 F HA 0.574 5.134 4.527 0.055 0.000 0.346 203 F C 0.967 176.801 175.800 0.057 0.000 1.120 203 F CA -0.557 57.492 58.000 0.082 0.000 1.033 203 F CB 0.639 39.690 39.000 0.085 0.000 1.126 203 F HN 0.845 nan 8.300 nan 0.000 0.462 204 N N 2.069 120.910 118.700 0.235 0.000 2.746 204 N HA -0.202 4.577 4.740 0.064 0.000 0.250 204 N C 1.048 176.568 175.510 0.017 0.000 1.055 204 N CA 0.190 53.307 53.050 0.112 0.000 0.699 204 N CB -0.908 37.632 38.487 0.088 0.000 0.919 204 N HN 1.166 nan 8.380 nan 0.000 0.548 205 G N -0.452 108.330 108.800 -0.031 0.000 2.238 205 G HA2 -0.352 3.646 3.960 0.064 0.000 0.270 205 G HA3 -0.352 3.646 3.960 0.064 0.000 0.270 205 G C -0.125 174.200 174.900 -0.957 0.000 0.977 205 G CA 1.345 46.178 45.100 -0.445 0.000 0.639 205 G HN 0.776 nan 8.290 nan 0.000 0.544 206 H N -1.568 117.407 119.070 -0.158 0.000 2.996 206 H HA 0.420 5.016 4.556 0.066 0.000 0.368 206 H C -0.395 174.867 175.328 -0.111 0.000 1.185 206 H CA -0.641 55.295 56.048 -0.187 0.000 1.160 206 H CB 1.567 31.230 29.762 -0.165 0.000 1.820 206 H HN 0.108 nan 8.280 nan 0.000 0.547 207 V N 1.481 121.396 119.914 0.002 0.000 2.599 207 V HA 0.130 4.288 4.120 0.064 0.000 0.300 207 V C 1.439 177.559 176.094 0.043 0.000 1.034 207 V CA 1.740 64.055 62.300 0.026 0.000 1.115 207 V CB 0.544 32.394 31.823 0.044 0.000 0.934 207 V HN 1.206 nan 8.190 nan 0.000 0.485 208 G N 4.131 112.961 108.800 0.049 0.000 2.184 208 G HA2 -0.269 3.730 3.960 0.064 0.000 0.264 208 G HA3 -0.269 3.730 3.960 0.064 0.000 0.264 208 G C 1.045 175.973 174.900 0.046 0.000 0.975 208 G CA 0.543 45.669 45.100 0.042 0.000 0.642 208 G HN 1.417 nan 8.290 nan 0.000 0.536 209 A N -0.562 122.305 122.820 0.078 0.000 2.032 209 A HA 0.247 4.606 4.320 0.064 0.000 0.221 209 A C 1.910 179.532 177.584 0.063 0.000 1.165 209 A CA 1.780 53.865 52.037 0.081 0.000 0.645 209 A CB -0.153 18.950 19.000 0.171 0.000 0.807 209 A HN 1.035 nan 8.150 nan 0.000 0.453 210 L N -0.642 120.627 121.223 0.077 0.000 3.289 210 L HA 0.239 4.618 4.340 0.064 0.000 0.291 210 L C -0.368 176.518 176.870 0.027 0.000 1.279 210 L CA -0.302 54.566 54.840 0.046 0.000 1.025 210 L CB 0.600 42.687 42.059 0.047 0.000 1.413 210 L HN 0.111 nan 8.230 nan 0.000 0.593 211 T N -1.297 113.275 114.554 0.029 0.000 2.887 211 T HA 0.707 5.096 4.350 0.064 0.000 0.292 211 T C 0.542 175.250 174.700 0.012 0.000 1.087 211 T CA 0.290 62.402 62.100 0.020 0.000 1.009 211 T CB 2.379 71.263 68.868 0.028 0.000 1.203 211 T HN 0.374 nan 8.240 nan 0.000 0.518 212 G N 1.597 110.403 108.800 0.011 0.000 2.591 212 G HA2 -0.298 3.700 3.960 0.064 0.000 0.298 212 G HA3 -0.298 3.700 3.960 0.064 0.000 0.298 212 G C 0.532 175.437 174.900 0.007 0.000 1.195 212 G CA 0.760 45.864 45.100 0.008 0.000 0.989 212 G HN 0.727 nan 8.290 nan 0.000 0.551 213 D N 1.654 122.057 120.400 0.004 0.000 2.310 213 D HA -0.025 4.654 4.640 0.064 0.000 0.212 213 D C 1.780 178.084 176.300 0.006 0.000 0.965 213 D CA 1.038 55.040 54.000 0.004 0.000 0.879 213 D CB -0.177 40.622 40.800 -0.001 0.000 0.921 213 D HN 0.384 nan 8.370 nan 0.000 0.510 214 N N 0.533 119.236 118.700 0.004 0.000 2.235 214 N HA 0.132 4.911 4.740 0.064 0.000 0.209 214 N C 0.325 175.839 175.510 0.006 0.000 1.122 214 N CA -0.091 52.963 53.050 0.007 0.000 0.845 214 N CB 0.665 39.154 38.487 0.003 0.000 1.004 214 N HN 0.010 nan 8.380 nan 0.000 0.499 215 A N 0.896 123.717 122.820 0.002 0.000 2.507 215 A HA 0.242 4.601 4.320 0.064 0.000 0.235 215 A C 0.634 178.198 177.584 -0.034 0.000 1.070 215 A CA -0.095 51.933 52.037 -0.015 0.000 0.768 215 A CB 0.204 19.202 19.000 -0.003 0.000 1.011 215 A HN 0.258 nan 8.150 nan 0.000 0.502 216 L N 0.932 122.085 121.223 -0.116 0.000 2.453 216 L HA 0.350 4.728 4.340 0.064 0.000 0.261 216 L C 0.437 177.258 176.870 -0.082 0.000 1.179 216 L CA 0.085 54.791 54.840 -0.224 0.000 0.813 216 L CB 0.424 42.039 42.059 -0.739 0.000 1.110 216 L HN 0.703 nan 8.230 nan 0.000 0.466 217 K N 1.234 121.671 120.400 0.062 0.000 2.426 217 K HA 0.889 5.247 4.320 0.064 0.000 0.251 217 K C -1.134 175.618 176.600 0.253 0.000 0.941 217 K CA -0.710 55.658 56.287 0.136 0.000 0.808 217 K CB 2.535 35.106 32.500 0.117 0.000 1.265 217 K HN 0.699 nan 8.250 nan 0.000 0.432 218 A N 0.501 123.437 122.820 0.193 0.000 2.564 218 A HA 0.781 5.140 4.320 0.064 0.000 0.291 218 A C -1.674 175.984 177.584 0.123 0.000 1.102 218 A CA -0.788 51.358 52.037 0.181 0.000 0.660 218 A CB 1.357 20.490 19.000 0.223 0.000 1.283 218 A HN 0.620 nan 8.150 nan 0.000 0.430 219 K N 0.037 120.493 120.400 0.093 0.000 2.259 219 K HA 0.895 5.254 4.320 0.064 0.000 0.249 219 K C 0.194 176.837 176.600 0.071 0.000 0.942 219 K CA -0.286 56.047 56.287 0.076 0.000 0.816 219 K CB 1.358 33.892 32.500 0.057 0.000 1.155 219 K HN 2.458 nan 8.250 nan 0.000 0.428 220 A N 0.026 122.890 122.820 0.073 0.000 2.567 220 A HA 0.477 4.835 4.320 0.064 0.000 0.240 220 A C 1.664 179.278 177.584 0.051 0.000 1.053 220 A CA 1.439 53.518 52.037 0.070 0.000 0.755 220 A CB -0.945 18.097 19.000 0.071 0.000 0.978 220 A HN 2.535 nan 8.150 nan 0.000 0.507 221 G N 1.421 110.249 108.800 0.046 0.000 2.213 221 G HA2 -0.191 3.808 3.960 0.064 0.000 0.236 221 G HA3 -0.191 3.808 3.960 0.064 0.000 0.236 221 G C 0.103 175.017 174.900 0.024 0.000 0.991 221 G CA 0.345 45.465 45.100 0.034 0.000 0.629 221 G HN 0.868 nan 8.290 nan 0.000 0.517 222 E N 1.450 121.664 120.200 0.024 0.000 2.366 222 E HA 0.516 4.905 4.350 0.064 0.000 0.266 222 E C 0.787 177.377 176.600 -0.017 0.000 1.051 222 E CA 0.533 56.935 56.400 0.004 0.000 0.884 222 E CB 0.543 30.248 29.700 0.008 0.000 1.006 222 E HN 0.504 nan 8.360 nan 0.000 0.417 223 T N 1.312 115.839 114.554 -0.046 0.000 2.856 223 T HA 0.431 4.820 4.350 0.064 0.000 0.292 223 T C -0.143 174.458 174.700 -0.165 0.000 0.980 223 T CA -0.454 61.596 62.100 -0.082 0.000 1.091 223 T CB 0.491 69.319 68.868 -0.066 0.000 0.936 223 T HN 0.126 nan 8.240 nan 0.000 0.503 224 V N 3.647 123.384 119.914 -0.295 0.000 2.680 224 V HA 0.751 4.909 4.120 0.064 0.000 0.309 224 V C -0.032 175.749 176.094 -0.522 0.000 1.052 224 V CA -1.041 60.991 62.300 -0.447 0.000 0.908 224 V CB 1.858 33.289 31.823 -0.652 0.000 1.001 224 V HN 0.981 nan 8.190 nan 0.000 0.431 225 R N 4.206 124.457 120.500 -0.415 0.000 2.532 225 R HA 0.667 5.045 4.340 0.064 0.000 0.297 225 R C -1.530 174.537 176.300 -0.389 0.000 0.984 225 R CA -0.580 55.269 56.100 -0.417 0.000 0.884 225 R CB 1.786 31.826 30.300 -0.433 0.000 1.182 225 R HN 0.758 nan 8.270 nan 0.000 0.442 226 M N 4.324 123.733 119.600 -0.318 0.000 2.294 226 M HA 0.338 4.857 4.480 0.064 0.000 0.335 226 M C -1.264 174.840 176.300 -0.327 0.000 1.079 226 M CA -0.760 54.452 55.300 -0.147 0.000 0.982 226 M CB 1.848 34.487 32.600 0.064 0.000 1.651 226 M HN 0.425 nan 8.290 nan 0.000 0.437 227 Y N 2.372 122.662 120.300 -0.016 0.000 2.518 227 Y HA 0.402 4.990 4.550 0.062 0.000 0.344 227 Y C -0.160 175.719 175.900 -0.035 0.000 0.982 227 Y CA -0.749 57.324 58.100 -0.045 0.000 1.234 227 Y CB 0.535 38.986 38.460 -0.016 0.000 1.114 227 Y HN 0.311 nan 8.280 nan 0.000 0.515 228 V N 3.658 123.532 119.914 -0.068 0.000 2.350 228 V HA 0.665 4.824 4.120 0.064 0.000 0.276 228 V C 0.537 176.576 176.094 -0.092 0.000 1.028 228 V CA -0.700 61.480 62.300 -0.199 0.000 0.860 228 V CB 1.004 32.461 31.823 -0.610 0.000 0.990 228 V HN 0.885 nan 8.190 nan 0.000 0.453 229 G N 2.620 111.414 108.800 -0.011 0.000 2.454 229 G HA2 0.539 4.538 3.960 0.064 0.000 0.329 229 G HA3 0.539 4.538 3.960 0.064 0.000 0.329 229 G C -0.882 174.009 174.900 -0.015 0.000 1.177 229 G CA -0.612 44.496 45.100 0.013 0.000 0.951 229 G HN 0.563 nan 8.290 nan 0.000 0.485 230 N N -0.008 118.667 118.700 -0.041 0.000 2.576 230 N HA 0.320 5.098 4.740 0.064 0.000 0.269 230 N C 0.955 176.344 175.510 -0.201 0.000 1.058 230 N CA -0.163 52.839 53.050 -0.080 0.000 0.860 230 N CB 1.538 40.012 38.487 -0.022 0.000 1.249 230 N HN 0.482 nan 8.380 nan 0.000 0.525 231 G N 1.181 109.703 108.800 -0.464 0.000 2.744 231 G HA2 0.331 4.330 3.960 0.064 0.000 0.211 231 G HA3 0.331 4.330 3.960 0.064 0.000 0.211 231 G C 0.899 175.454 174.900 -0.575 0.000 1.143 231 G CA 0.470 45.081 45.100 -0.815 0.000 0.788 231 G HN 0.988 nan 8.290 nan 0.000 0.534 232 G N 0.601 109.187 108.800 -0.356 0.000 2.531 232 G HA2 -0.269 3.730 3.960 0.064 0.000 0.274 232 G HA3 -0.269 3.730 3.960 0.064 0.000 0.274 232 G C -0.815 173.967 174.900 -0.196 0.000 1.159 232 G CA 0.343 45.326 45.100 -0.195 0.000 0.969 232 G HN 0.208 nan 8.290 nan 0.000 0.554 233 P HA -0.020 nan 4.420 nan 0.000 0.216 233 P C 1.384 178.671 177.300 -0.021 0.000 1.150 233 P CA 2.115 65.180 63.100 -0.058 0.000 0.837 233 P CB -0.087 31.601 31.700 -0.019 0.000 0.786 234 N N -1.642 117.084 118.700 0.043 0.000 2.516 234 N HA 0.112 4.891 4.740 0.064 0.000 0.197 234 N C 0.685 176.224 175.510 0.048 0.000 1.064 234 N CA 0.137 53.217 53.050 0.050 0.000 0.866 234 N CB -0.044 38.497 38.487 0.090 0.000 1.255 234 N HN 0.138 nan 8.380 nan 0.000 0.447 235 L N 1.701 122.954 121.223 0.050 0.000 2.452 235 L HA 0.241 4.620 4.340 0.064 0.000 0.267 235 L C 0.067 176.958 176.870 0.035 0.000 1.188 235 L CA -0.254 54.611 54.840 0.041 0.000 0.821 235 L CB 0.966 43.044 42.059 0.030 0.000 1.102 235 L HN -0.244 nan 8.230 nan 0.000 0.470 236 V N 1.626 121.572 119.914 0.053 0.000 2.459 236 V HA 0.226 4.384 4.120 0.064 0.000 0.295 236 V C 0.169 176.321 176.094 0.097 0.000 1.029 236 V CA -0.324 62.016 62.300 0.067 0.000 0.874 236 V CB 1.788 33.651 31.823 0.067 0.000 0.985 236 V HN 0.814 nan 8.190 nan 0.000 0.438 237 S N 2.963 118.739 115.700 0.126 0.000 2.525 237 S HA 0.363 4.872 4.470 0.064 0.000 0.278 237 S C 0.316 175.059 174.600 0.238 0.000 1.234 237 S CA -0.389 57.928 58.200 0.195 0.000 1.058 237 S CB 1.132 64.489 63.200 0.262 0.000 0.983 237 S HN 0.721 nan 8.310 nan 0.000 0.495 238 S N 4.649 120.506 115.700 0.262 0.000 3.315 238 S HA 0.303 4.812 4.470 0.064 0.000 0.195 238 S C -0.516 174.313 174.600 0.382 0.000 1.394 238 S CA -0.494 57.870 58.200 0.273 0.000 0.983 238 S CB -0.701 62.630 63.200 0.217 0.000 1.370 238 S HN 0.652 nan 8.310 nan 0.000 0.491 239 F N 3.554 123.675 119.950 0.285 0.000 2.578 239 F HA 0.280 4.837 4.527 0.050 0.000 0.376 239 F C 0.358 176.463 175.800 0.509 0.000 1.085 239 F CA 0.430 58.644 58.000 0.356 0.000 1.260 239 F CB 0.252 39.411 39.000 0.265 0.000 1.095 239 F HN 0.550 nan 8.300 nan 0.000 0.573 240 H N 3.018 121.853 119.070 -0.391 0.000 3.046 240 H HA 0.633 5.225 4.556 0.060 0.000 0.361 240 H C -1.917 173.131 175.328 -0.465 0.000 1.235 240 H CA -0.857 55.046 56.048 -0.241 0.000 1.146 240 H CB 1.640 31.411 29.762 0.015 0.000 1.859 240 H HN 0.343 nan 8.280 nan 0.000 0.548 241 V N 5.456 124.765 119.914 -1.009 0.000 2.376 241 V HA 0.260 4.419 4.120 0.064 0.000 0.287 241 V C 0.266 175.911 176.094 -0.748 0.000 1.015 241 V CA -0.661 61.237 62.300 -0.670 0.000 0.834 241 V CB 0.968 32.487 31.823 -0.506 0.000 1.001 241 V HN 0.656 nan 8.190 nan 0.000 0.428 242 I N 4.702 125.109 120.570 -0.271 0.000 2.741 242 I HA 0.259 4.467 4.170 0.064 0.000 0.288 242 I C 1.502 177.592 176.117 -0.045 0.000 1.192 242 I CA 1.516 62.797 61.300 -0.031 0.000 1.426 242 I CB 0.266 38.313 38.000 0.077 0.000 1.367 242 I HN 0.942 nan 8.210 nan 0.000 0.563 243 G N 3.955 112.740 108.800 -0.025 0.000 2.176 243 G HA2 -0.242 3.757 3.960 0.064 0.000 0.253 243 G HA3 -0.242 3.757 3.960 0.064 0.000 0.253 243 G C -0.058 174.881 174.900 0.065 0.000 0.979 243 G CA 0.215 45.333 45.100 0.029 0.000 0.641 243 G HN 0.612 nan 8.290 nan 0.000 0.530 244 E N -0.611 119.463 120.200 -0.210 0.000 2.410 244 E HA 0.847 5.236 4.350 0.064 0.000 0.269 244 E C -0.588 175.690 176.600 -0.536 0.000 0.937 244 E CA -0.842 55.301 56.400 -0.428 0.000 0.793 244 E CB 1.458 30.639 29.700 -0.866 0.000 1.314 244 E HN 0.312 nan 8.360 nan 0.000 0.447 245 I N 1.860 122.157 120.570 -0.456 0.000 2.619 245 I HA 0.336 4.544 4.170 0.064 0.000 0.292 245 I C -0.718 175.280 176.117 -0.198 0.000 1.100 245 I CA -0.790 60.275 61.300 -0.392 0.000 1.043 245 I CB 1.610 39.511 38.000 -0.164 0.000 1.239 245 I HN 0.435 nan 8.210 nan 0.000 0.420 246 F N 4.583 124.542 119.950 0.015 0.000 2.466 246 F HA 0.081 4.642 4.527 0.056 0.000 0.363 246 F C 1.262 177.122 175.800 0.100 0.000 1.109 246 F CA -0.538 57.534 58.000 0.121 0.000 1.161 246 F CB 0.385 39.470 39.000 0.142 0.000 1.117 246 F HN 0.543 nan 8.300 nan 0.000 0.539 247 D N 2.480 123.061 120.400 0.302 0.000 2.117 247 D HA -0.077 4.602 4.640 0.064 0.000 0.197 247 D C 0.537 176.918 176.300 0.135 0.000 0.987 247 D CA 1.571 55.673 54.000 0.171 0.000 0.829 247 D CB 0.224 41.109 40.800 0.141 0.000 0.961 247 D HN 0.472 nan 8.370 nan 0.000 0.460 248 K N -0.268 120.222 120.400 0.149 0.000 2.477 248 K HA 0.595 4.954 4.320 0.064 0.000 0.255 248 K C -1.253 175.390 176.600 0.073 0.000 0.952 248 K CA -0.699 55.624 56.287 0.061 0.000 0.826 248 K CB 3.691 36.186 32.500 -0.007 0.000 1.331 248 K HN -0.297 nan 8.250 nan 0.000 0.437 249 V N 2.454 122.371 119.914 0.005 0.000 2.668 249 V HA 0.242 4.401 4.120 0.064 0.000 0.304 249 V C -1.538 174.541 176.094 -0.025 0.000 1.071 249 V CA -0.928 61.385 62.300 0.023 0.000 0.894 249 V CB 1.321 33.180 31.823 0.059 0.000 1.008 249 V HN 0.635 nan 8.190 nan 0.000 0.425 250 Y N 3.374 123.644 120.300 -0.052 0.000 2.600 250 Y HA 0.314 4.899 4.550 0.058 0.000 0.351 250 Y C 0.655 176.537 175.900 -0.031 0.000 1.042 250 Y CA -0.440 57.638 58.100 -0.037 0.000 1.333 250 Y CB 0.936 39.366 38.460 -0.051 0.000 1.172 250 Y HN 0.447 nan 8.280 nan 0.000 0.517 251 V N 4.780 124.736 119.914 0.069 0.000 2.555 251 V HA -0.185 3.973 4.120 0.064 0.000 0.299 251 V C 0.852 176.982 176.094 0.059 0.000 1.012 251 V CA 0.425 62.759 62.300 0.056 0.000 1.180 251 V CB -0.447 31.398 31.823 0.037 0.000 0.887 251 V HN 0.906 nan 8.190 nan 0.000 0.476 252 E N 3.300 123.530 120.200 0.050 0.000 2.805 252 E HA -0.332 4.057 4.350 0.064 0.000 0.266 252 E C 1.312 177.921 176.600 0.015 0.000 1.092 252 E CA 0.583 57.005 56.400 0.037 0.000 0.781 252 E CB -1.416 28.308 29.700 0.041 0.000 1.379 252 E HN 1.488 nan 8.360 nan 0.000 0.433 253 G N -1.484 107.330 108.800 0.023 0.000 2.179 253 G HA2 -0.314 3.685 3.960 0.064 0.000 0.260 253 G HA3 -0.314 3.685 3.960 0.064 0.000 0.260 253 G C 0.534 175.424 174.900 -0.017 0.000 0.977 253 G CA 0.477 45.562 45.100 -0.024 0.000 0.641 253 G HN 0.730 nan 8.290 nan 0.000 0.533 254 G N -0.702 108.126 108.800 0.046 0.000 2.509 254 G HA2 0.503 4.502 3.960 0.064 0.000 0.269 254 G HA3 0.503 4.502 3.960 0.064 0.000 0.269 254 G C 0.898 175.892 174.900 0.157 0.000 1.416 254 G CA 0.583 45.724 45.100 0.067 0.000 1.052 254 G HN 0.423 nan 8.290 nan 0.000 0.542 255 K N -1.539 118.934 120.400 0.122 0.000 2.217 255 K HA 0.068 4.427 4.320 0.064 0.000 0.202 255 K C 0.929 177.555 176.600 0.044 0.000 1.051 255 K CA -0.188 56.175 56.287 0.126 0.000 0.952 255 K CB -0.279 32.270 32.500 0.083 0.000 0.736 255 K HN 0.176 nan 8.250 nan 0.000 0.453 256 L N 2.182 123.418 121.223 0.022 0.000 2.513 256 L HA 0.145 4.523 4.340 0.064 0.000 0.272 256 L C -0.619 176.191 176.870 -0.101 0.000 1.187 256 L CA 0.742 55.566 54.840 -0.027 0.000 0.895 256 L CB 0.437 42.495 42.059 -0.000 0.000 1.147 256 L HN 0.072 nan 8.230 nan 0.000 0.483 257 I N 5.433 125.910 120.570 -0.155 0.000 2.362 257 I HA 0.311 4.520 4.170 0.064 0.000 0.289 257 I C 0.090 176.138 176.117 -0.115 0.000 0.994 257 I CA -0.369 60.790 61.300 -0.235 0.000 1.158 257 I CB 1.419 39.203 38.000 -0.359 0.000 1.315 257 I HN 0.674 nan 8.210 nan 0.000 0.451 258 N N 4.712 123.367 118.700 -0.073 0.000 2.485 258 N HA 0.519 5.297 4.740 0.064 0.000 0.280 258 N C -1.160 174.351 175.510 0.002 0.000 1.205 258 N CA -0.579 52.463 53.050 -0.013 0.000 0.959 258 N CB 1.467 39.971 38.487 0.028 0.000 1.206 258 N HN 0.555 nan 8.380 nan 0.000 0.545 259 E N 0.125 120.344 120.200 0.031 0.000 2.356 259 E HA 0.244 4.633 4.350 0.064 0.000 0.275 259 E C -1.380 175.261 176.600 0.068 0.000 0.904 259 E CA -0.771 55.659 56.400 0.050 0.000 0.757 259 E CB 1.718 31.432 29.700 0.025 0.000 1.232 259 E HN 0.707 nan 8.360 nan 0.000 0.442 260 N N -0.227 118.525 118.700 0.087 0.000 2.746 260 N HA -0.157 4.622 4.740 0.064 0.000 0.250 260 N C -1.252 174.302 175.510 0.074 0.000 1.055 260 N CA -0.033 53.057 53.050 0.067 0.000 0.699 260 N CB -0.824 37.686 38.487 0.039 0.000 0.919 260 N HN 0.045 nan 8.380 nan 0.000 0.548 261 V N 1.297 121.291 119.914 0.133 0.000 2.398 261 V HA 0.131 4.290 4.120 0.064 0.000 0.286 261 V C 1.396 177.540 176.094 0.083 0.000 1.026 261 V CA -0.413 61.981 62.300 0.157 0.000 0.868 261 V CB 1.773 33.754 31.823 0.263 0.000 0.982 261 V HN 0.363 nan 8.190 nan 0.000 0.443 262 Q N 3.071 122.883 119.800 0.019 0.000 2.212 262 Q HA 0.097 4.476 4.340 0.064 0.000 0.199 262 Q C 0.774 176.811 176.000 0.061 0.000 0.950 262 Q CA 0.802 56.566 55.803 -0.065 0.000 0.863 262 Q CB 0.521 29.259 28.738 -0.000 0.000 0.944 262 Q HN 0.555 nan 8.270 nan 0.000 0.465 263 S N 0.578 116.394 115.700 0.194 0.000 2.668 263 S HA 0.393 4.902 4.470 0.064 0.000 0.277 263 S C -1.042 173.765 174.600 0.345 0.000 1.170 263 S CA -0.607 57.782 58.200 0.315 0.000 0.994 263 S CB 1.813 65.089 63.200 0.126 0.000 1.051 263 S HN 0.361 nan 8.310 nan 0.000 0.484 264 T N 3.277 118.109 114.554 0.463 0.000 2.856 264 T HA 0.580 4.968 4.350 0.064 0.000 0.283 264 T C -0.116 174.746 174.700 0.270 0.000 1.008 264 T CA -0.885 61.405 62.100 0.317 0.000 0.997 264 T CB 0.781 69.803 68.868 0.257 0.000 0.992 264 T HN 0.491 nan 8.240 nan 0.000 0.454 265 I N 2.977 123.657 120.570 0.184 0.000 2.471 265 I HA 0.177 4.386 4.170 0.064 0.000 0.286 265 I C -0.078 176.116 176.117 0.127 0.000 1.079 265 I CA -0.524 60.868 61.300 0.153 0.000 1.398 265 I CB 0.758 38.824 38.000 0.111 0.000 1.403 265 I HN 0.489 nan 8.210 nan 0.000 0.530 266 V N 9.314 129.305 119.914 0.128 0.000 2.313 266 V HA 0.269 4.428 4.120 0.064 0.000 0.278 266 V C -2.157 173.980 176.094 0.070 0.000 1.017 266 V CA -1.829 60.518 62.300 0.079 0.000 0.823 266 V CB 1.334 33.189 31.823 0.054 0.000 1.010 266 V HN 0.592 nan 8.190 nan 0.000 0.443 267 P HA 0.110 nan 4.420 nan 0.000 0.268 267 P C -0.049 177.278 177.300 0.045 0.000 1.208 267 P CA 0.108 63.241 63.100 0.055 0.000 0.777 267 P CB 0.543 32.276 31.700 0.056 0.000 0.875 268 A N 2.805 125.647 122.820 0.037 0.000 2.524 268 A HA 0.430 4.789 4.320 0.064 0.000 0.250 268 A C 1.455 179.064 177.584 0.042 0.000 1.078 268 A CA 0.620 52.666 52.037 0.015 0.000 0.761 268 A CB -1.435 17.571 19.000 0.010 0.000 1.012 268 A HN 0.882 nan 8.150 nan 0.000 0.500 269 G N 1.521 110.342 108.800 0.035 0.000 2.143 269 G HA2 0.098 4.096 3.960 0.064 0.000 0.248 269 G HA3 0.098 4.096 3.960 0.064 0.000 0.248 269 G C 0.715 175.755 174.900 0.233 0.000 0.991 269 G CA 0.673 45.871 45.100 0.162 0.000 0.689 269 G HN 1.954 nan 8.290 nan 0.000 0.522 270 G N -1.335 107.535 108.800 0.117 0.000 3.211 270 G HA2 1.021 5.019 3.960 0.064 0.000 0.262 270 G HA3 1.021 5.019 3.960 0.064 0.000 0.262 270 G C -0.134 174.798 174.900 0.054 0.000 1.352 270 G CA 0.514 45.679 45.100 0.108 0.000 1.004 270 G HN 1.725 nan 8.290 nan 0.000 0.559 271 S N -2.489 113.227 115.700 0.026 0.000 2.752 271 S HA 0.903 5.412 4.470 0.064 0.000 0.284 271 S C -0.765 173.820 174.600 -0.025 0.000 1.189 271 S CA -0.043 58.151 58.200 -0.010 0.000 0.835 271 S CB 1.484 64.674 63.200 -0.017 0.000 1.192 271 S HN 2.357 nan 8.310 nan 0.000 0.506 272 A N -0.041 122.743 122.820 -0.060 0.000 2.604 272 A HA 0.778 5.137 4.320 0.064 0.000 0.295 272 A C -1.761 175.759 177.584 -0.107 0.000 1.067 272 A CA -0.746 51.254 52.037 -0.063 0.000 0.683 272 A CB 0.917 19.871 19.000 -0.077 0.000 1.281 272 A HN 0.883 nan 8.150 nan 0.000 0.407 273 I N 1.667 122.194 120.570 -0.072 0.000 2.466 273 I HA 0.551 4.760 4.170 0.064 0.000 0.289 273 I C -0.501 175.561 176.117 -0.091 0.000 1.026 273 I CA -1.027 60.180 61.300 -0.155 0.000 1.078 273 I CB 1.989 39.821 38.000 -0.279 0.000 1.249 273 I HN 0.635 nan 8.210 nan 0.000 0.429 274 V N 2.297 122.078 119.914 -0.221 0.000 2.769 274 V HA 0.702 4.860 4.120 0.064 0.000 0.312 274 V C -0.726 175.300 176.094 -0.113 0.000 1.061 274 V CA -0.486 61.677 62.300 -0.229 0.000 0.931 274 V CB 2.085 33.480 31.823 -0.713 0.000 1.010 274 V HN 0.762 nan 8.190 nan 0.000 0.433 275 E N 3.190 123.412 120.200 0.036 0.000 2.340 275 E HA 0.801 5.190 4.350 0.064 0.000 0.273 275 E C -1.638 175.081 176.600 0.199 0.000 0.891 275 E CA -0.485 55.900 56.400 -0.024 0.000 0.757 275 E CB 2.890 32.584 29.700 -0.011 0.000 1.231 275 E HN 0.837 nan 8.360 nan 0.000 0.439 276 F N -1.026 118.973 119.950 0.081 0.000 2.703 276 F HA 0.476 5.039 4.527 0.061 0.000 0.308 276 F C -1.425 174.385 175.800 0.016 0.000 1.126 276 F CA -1.257 56.785 58.000 0.070 0.000 0.959 276 F CB 1.144 40.208 39.000 0.107 0.000 1.297 276 F HN 0.174 nan 8.300 nan 0.000 0.441 277 K N 1.910 122.461 120.400 0.251 0.000 2.213 277 K HA 0.663 5.022 4.320 0.064 0.000 0.270 277 K C -1.524 175.180 176.600 0.173 0.000 1.002 277 K CA -0.702 55.663 56.287 0.130 0.000 0.868 277 K CB 1.798 34.344 32.500 0.076 0.000 1.093 277 K HN 0.739 nan 8.250 nan 0.000 0.454 278 V N 5.933 125.919 119.914 0.119 0.000 2.221 278 V HA 0.004 4.163 4.120 0.064 0.000 0.258 278 V C 0.126 176.243 176.094 0.038 0.000 1.179 278 V CA -0.325 61.993 62.300 0.031 0.000 1.022 278 V CB 0.196 32.015 31.823 -0.006 0.000 1.228 278 V HN 0.868 nan 8.190 nan 0.000 0.487 279 D N 2.676 123.104 120.400 0.047 0.000 2.347 279 D HA 0.016 4.695 4.640 0.064 0.000 0.215 279 D C 0.484 176.828 176.300 0.073 0.000 0.976 279 D CA 0.626 54.660 54.000 0.056 0.000 0.884 279 D CB 0.561 41.391 40.800 0.049 0.000 0.915 279 D HN 0.451 nan 8.370 nan 0.000 0.526 280 I N 0.265 120.900 120.570 0.109 0.000 2.582 280 I HA 0.281 4.489 4.170 0.064 0.000 0.292 280 I C -2.482 173.760 176.117 0.209 0.000 1.066 280 I CA -2.725 58.656 61.300 0.135 0.000 1.053 280 I CB 2.657 40.733 38.000 0.125 0.000 1.241 280 I HN -0.354 nan 8.210 nan 0.000 0.421 281 P HA 0.284 nan 4.420 nan 0.000 0.268 281 P C -0.140 177.250 177.300 0.149 0.000 1.208 281 P CA 0.207 63.402 63.100 0.159 0.000 0.777 281 P CB 0.591 32.345 31.700 0.090 0.000 0.875 282 G N 0.789 109.668 108.800 0.131 0.000 2.369 282 G HA2 0.066 4.065 3.960 0.064 0.000 0.293 282 G HA3 0.066 4.065 3.960 0.064 0.000 0.293 282 G C -1.832 173.005 174.900 -0.104 0.000 1.301 282 G CA -0.759 44.303 45.100 -0.063 0.000 0.913 282 G HN 0.415 nan 8.290 nan 0.000 0.540 283 N N 0.151 118.681 118.700 -0.284 0.000 2.446 283 N HA 0.560 5.338 4.740 0.064 0.000 0.265 283 N C -1.486 173.792 175.510 -0.387 0.000 0.975 283 N CA -0.159 52.783 53.050 -0.180 0.000 0.928 283 N CB 1.255 39.684 38.487 -0.097 0.000 1.160 283 N HN 0.399 nan 8.380 nan 0.000 0.495 284 Y N -0.042 120.241 120.300 -0.029 0.000 2.341 284 Y HA 0.320 4.908 4.550 0.063 0.000 0.337 284 Y C 1.069 176.929 175.900 -0.067 0.000 1.014 284 Y CA -0.716 57.345 58.100 -0.065 0.000 1.111 284 Y CB 1.755 40.162 38.460 -0.088 0.000 1.194 284 Y HN 0.238 nan 8.280 nan 0.000 0.462 285 T N 4.992 119.560 114.554 0.023 0.000 2.779 285 T HA 0.568 4.957 4.350 0.064 0.000 0.280 285 T C -0.724 173.946 174.700 -0.049 0.000 0.987 285 T CA -0.728 61.370 62.100 -0.003 0.000 0.966 285 T CB 0.040 68.910 68.868 0.004 0.000 0.933 285 T HN 0.540 nan 8.240 nan 0.000 0.442 286 L N 5.703 126.881 121.223 -0.074 0.000 2.349 286 L HA 0.736 5.115 4.340 0.064 0.000 0.275 286 L C 0.208 177.083 176.870 0.010 0.000 1.115 286 L CA -0.816 53.914 54.840 -0.183 0.000 0.820 286 L CB 0.944 42.828 42.059 -0.291 0.000 1.135 286 L HN 0.593 nan 8.230 nan 0.000 0.445 287 V N -1.192 118.726 119.914 0.007 0.000 3.188 287 V HA 0.498 4.657 4.120 0.064 0.000 0.305 287 V C -1.220 175.048 176.094 0.289 0.000 1.232 287 V CA -0.946 61.475 62.300 0.201 0.000 1.043 287 V CB 2.320 34.113 31.823 -0.050 0.000 1.068 287 V HN 0.690 nan 8.190 nan 0.000 0.439 288 D N 0.808 121.359 120.400 0.252 0.000 2.280 288 D HA 0.256 4.935 4.640 0.064 0.000 0.243 288 D C 0.506 176.894 176.300 0.146 0.000 1.129 288 D CA 0.041 54.192 54.000 0.252 0.000 0.848 288 D CB 1.033 41.911 40.800 0.131 0.000 1.107 288 D HN 0.793 nan 8.370 nan 0.000 0.471 289 H N 2.583 121.730 119.070 0.128 0.000 2.562 289 H HA 0.049 4.642 4.556 0.061 0.000 0.272 289 H C -0.009 175.362 175.328 0.073 0.000 1.019 289 H CA 0.318 56.406 56.048 0.067 0.000 1.160 289 H CB 0.380 30.139 29.762 -0.006 0.000 1.334 289 H HN 0.169 nan 8.280 nan 0.000 0.611 290 S N 1.864 117.683 115.700 0.198 0.000 4.139 290 S HA 0.034 4.543 4.470 0.064 0.000 0.215 290 S C 1.707 176.398 174.600 0.151 0.000 1.390 290 S CA -0.457 57.850 58.200 0.178 0.000 0.885 290 S CB -0.441 62.843 63.200 0.139 0.000 1.560 290 S HN 0.296 nan 8.310 nan 0.000 0.449 291 I N 1.739 122.387 120.570 0.129 0.000 2.237 291 I HA -0.304 3.905 4.170 0.064 0.000 0.245 291 I C 1.665 177.786 176.117 0.007 0.000 1.013 291 I CA 1.943 63.257 61.300 0.024 0.000 1.298 291 I CB -1.018 36.965 38.000 -0.029 0.000 0.995 291 I HN 0.523 nan 8.210 nan 0.000 0.422 292 F N 0.476 120.466 119.950 0.067 0.000 2.269 292 F HA -0.164 4.398 4.527 0.059 0.000 0.301 292 F C 2.551 178.358 175.800 0.011 0.000 1.082 292 F CA 1.081 59.113 58.000 0.053 0.000 1.360 292 F CB -0.465 38.549 39.000 0.024 0.000 1.041 292 F HN 0.111 nan 8.300 nan 0.000 0.512 293 R N -0.153 120.420 120.500 0.122 0.000 2.075 293 R HA -0.094 4.285 4.340 0.064 0.000 0.232 293 R C 2.460 178.711 176.300 -0.081 0.000 1.126 293 R CA 1.192 57.300 56.100 0.013 0.000 0.963 293 R CB -0.733 29.564 30.300 -0.006 0.000 0.858 293 R HN 0.270 nan 8.270 nan 0.000 0.435 294 A N 0.544 123.286 122.820 -0.130 0.000 1.873 294 A HA -0.081 4.278 4.320 0.064 0.000 0.215 294 A C 1.614 178.895 177.584 -0.505 0.000 1.186 294 A CA 1.098 52.933 52.037 -0.337 0.000 0.616 294 A CB -0.368 18.371 19.000 -0.434 0.000 0.823 294 A HN 0.250 nan 8.150 nan 0.000 0.442 295 F N -0.431 119.446 119.950 -0.121 0.000 2.727 295 F HA 0.205 4.770 4.527 0.063 0.000 0.302 295 F C 1.803 177.551 175.800 -0.088 0.000 1.097 295 F CA 0.221 58.147 58.000 -0.123 0.000 1.330 295 F CB 0.311 39.193 39.000 -0.197 0.000 1.084 295 F HN 0.252 nan 8.300 nan 0.000 0.578 296 N N -0.736 117.996 118.700 0.053 0.000 2.266 296 N HA 0.077 4.856 4.740 0.064 0.000 0.217 296 N C 1.120 176.626 175.510 -0.007 0.000 1.211 296 N CA 0.248 53.336 53.050 0.063 0.000 0.881 296 N CB 0.516 39.105 38.487 0.169 0.000 1.153 296 N HN 0.235 nan 8.380 nan 0.000 0.489 297 K N 0.190 120.569 120.400 -0.036 0.000 2.373 297 K HA 0.256 4.615 4.320 0.064 0.000 0.200 297 K C 0.633 177.205 176.600 -0.046 0.000 1.054 297 K CA 0.383 56.619 56.287 -0.086 0.000 1.065 297 K CB 1.871 34.316 32.500 -0.091 0.000 0.886 297 K HN 0.147 nan 8.250 nan 0.000 0.546 298 G N 1.477 110.240 108.800 -0.061 0.000 2.184 298 G HA2 -0.236 3.763 3.960 0.064 0.000 0.206 298 G HA3 -0.236 3.763 3.960 0.064 0.000 0.206 298 G C 0.311 175.125 174.900 -0.143 0.000 0.995 298 G CA -0.096 44.972 45.100 -0.054 0.000 0.651 298 G HN 0.301 nan 8.290 nan 0.000 0.511 299 A N 0.485 123.163 122.820 -0.237 0.000 3.063 299 A HA 0.691 5.050 4.320 0.064 0.000 0.263 299 A C 0.163 177.624 177.584 -0.204 0.000 1.736 299 A CA 0.551 52.312 52.037 -0.460 0.000 1.408 299 A CB -0.277 18.458 19.000 -0.440 0.000 1.108 299 A HN 1.345 nan 8.150 nan 0.000 0.621 300 L N 1.005 122.227 121.223 -0.002 0.000 2.470 300 L HA 0.763 5.141 4.340 0.064 0.000 0.268 300 L C -0.042 176.969 176.870 0.235 0.000 0.964 300 L CA -0.387 54.507 54.840 0.090 0.000 0.839 300 L CB 1.957 43.897 42.059 -0.198 0.000 1.276 300 L HN 0.454 nan 8.230 nan 0.000 0.403 301 G N 3.080 112.012 108.800 0.221 0.000 2.630 301 G HA2 0.707 4.706 3.960 0.064 0.000 0.296 301 G HA3 0.707 4.706 3.960 0.064 0.000 0.296 301 G C -1.832 173.075 174.900 0.011 0.000 1.285 301 G CA -0.454 44.707 45.100 0.101 0.000 0.958 301 G HN 0.541 nan 8.290 nan 0.000 0.479 302 Q N -0.799 118.994 119.800 -0.012 0.000 2.359 302 Q HA 0.497 4.875 4.340 0.064 0.000 0.274 302 Q C -1.772 174.206 176.000 -0.036 0.000 1.074 302 Q CA -0.873 54.924 55.803 -0.009 0.000 0.810 302 Q CB 3.112 31.852 28.738 0.003 0.000 1.342 302 Q HN 0.387 nan 8.270 nan 0.000 0.427 303 L N 1.978 123.210 121.223 0.015 0.000 2.342 303 L HA 0.436 4.815 4.340 0.064 0.000 0.276 303 L C -1.399 175.549 176.870 0.130 0.000 0.997 303 L CA -0.207 54.637 54.840 0.008 0.000 0.838 303 L CB 1.121 43.203 42.059 0.038 0.000 1.224 303 L HN 0.418 nan 8.230 nan 0.000 0.416 304 K N 4.527 124.978 120.400 0.085 0.000 2.227 304 K HA 0.598 4.957 4.320 0.064 0.000 0.280 304 K C -1.104 175.584 176.600 0.146 0.000 1.041 304 K CA -0.644 55.709 56.287 0.111 0.000 0.905 304 K CB 1.888 34.425 32.500 0.062 0.000 1.068 304 K HN 0.415 nan 8.250 nan 0.000 0.470 305 V N 3.578 123.609 119.914 0.195 0.000 2.378 305 V HA 0.182 4.341 4.120 0.064 0.000 0.288 305 V C -0.131 176.046 176.094 0.138 0.000 1.016 305 V CA -0.797 61.615 62.300 0.188 0.000 0.840 305 V CB 1.245 33.230 31.823 0.270 0.000 0.994 305 V HN 0.740 nan 8.190 nan 0.000 0.431 306 E N 2.446 122.707 120.200 0.103 0.000 2.283 306 E HA 0.782 5.171 4.350 0.064 0.000 0.267 306 E C 0.414 177.057 176.600 0.072 0.000 1.045 306 E CA 0.151 56.596 56.400 0.076 0.000 0.884 306 E CB 2.018 31.756 29.700 0.062 0.000 1.106 306 E HN 0.974 nan 8.360 nan 0.000 0.408 307 G N 0.060 108.896 108.800 0.058 0.000 2.357 307 G HA2 0.327 4.326 3.960 0.064 0.000 0.289 307 G HA3 0.327 4.326 3.960 0.064 0.000 0.289 307 G C -1.639 173.289 174.900 0.046 0.000 1.302 307 G CA -0.458 44.673 45.100 0.052 0.000 0.936 307 G HN 0.607 nan 8.290 nan 0.000 0.513 308 A N -0.334 122.510 122.820 0.041 0.000 2.301 308 A HA 0.744 5.103 4.320 0.064 0.000 0.312 308 A C 0.373 177.980 177.584 0.037 0.000 1.182 308 A CA 0.176 52.234 52.037 0.035 0.000 0.826 308 A CB 0.948 19.965 19.000 0.028 0.000 1.134 308 A HN 0.966 nan 8.150 nan 0.000 0.501 309 E N 1.945 122.164 120.200 0.032 0.000 2.465 309 E HA -0.049 4.340 4.350 0.064 0.000 0.260 309 E C -0.574 176.042 176.600 0.028 0.000 0.980 309 E CA 0.056 56.475 56.400 0.031 0.000 0.927 309 E CB 0.322 30.035 29.700 0.022 0.000 0.934 309 E HN 0.565 nan 8.360 nan 0.000 0.459 310 N N 5.694 124.413 118.700 0.031 0.000 2.626 310 N HA 0.202 4.981 4.740 0.064 0.000 0.242 310 N C -2.284 173.240 175.510 0.023 0.000 1.005 310 N CA -2.072 50.994 53.050 0.027 0.000 0.905 310 N CB 1.557 40.062 38.487 0.031 0.000 1.128 310 N HN 0.320 nan 8.380 nan 0.000 0.512 311 P HA -0.048 nan 4.420 nan 0.000 0.220 311 P C 0.692 177.999 177.300 0.012 0.000 1.148 311 P CA 1.039 64.146 63.100 0.012 0.000 0.803 311 P CB 0.523 32.228 31.700 0.009 0.000 0.782 312 E N -0.869 119.339 120.200 0.013 0.000 2.209 312 E HA -0.141 4.247 4.350 0.064 0.000 0.196 312 E C 1.772 178.381 176.600 0.014 0.000 0.993 312 E CA 0.840 57.247 56.400 0.012 0.000 0.819 312 E CB -0.355 29.353 29.700 0.013 0.000 0.745 312 E HN 0.324 nan 8.360 nan 0.000 0.477 313 I N -0.607 119.974 120.570 0.018 0.000 2.494 313 I HA 0.035 4.243 4.170 0.064 0.000 0.250 313 I C 1.204 177.332 176.117 0.018 0.000 1.112 313 I CA 0.456 61.769 61.300 0.021 0.000 1.438 313 I CB 0.355 38.374 38.000 0.032 0.000 1.111 313 I HN 0.086 nan 8.210 nan 0.000 0.431 314 M N 0.000 119.610 119.600 0.016 0.000 2.572 314 M HA 0.000 4.519 4.480 0.064 0.000 0.227 314 M CA 0.000 55.305 55.300 0.008 0.000 0.988 314 M CB 0.000 32.605 32.600 0.008 0.000 1.302 314 M HN 0.000 nan 8.290 nan 0.000 0.411