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_F 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 0.000 176.580 176.600 -0.034 0.000 1.382 13 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 13 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 14 L N 2.667 123.871 121.223 -0.032 0.000 4.461 14 L HA -0.154 4.186 4.340 0.000 0.000 0.562 14 L C -1.720 175.140 176.870 -0.017 0.000 1.193 14 L CA 0.363 55.190 54.840 -0.022 0.000 0.524 14 L CB -0.185 41.855 42.059 -0.030 0.000 0.524 14 L HN 0.491 nan 8.230 nan 0.000 1.102 15 P HA 0.162 nan 4.420 nan 0.000 0.271 15 P C -0.946 176.362 177.300 0.013 0.000 1.218 15 P CA -0.286 62.826 63.100 0.020 0.000 0.780 15 P CB 0.848 32.599 31.700 0.085 0.000 0.901 16 V N 4.358 124.270 119.914 -0.003 0.000 2.435 16 V HA 0.475 4.596 4.120 0.000 0.000 0.290 16 V C 0.293 176.377 176.094 -0.018 0.000 1.030 16 V CA -0.298 61.988 62.300 -0.024 0.000 0.881 16 V CB 1.088 32.891 31.823 -0.034 0.000 0.983 16 V HN 0.381 nan 8.190 nan 0.000 0.445 17 I N 2.595 123.143 120.570 -0.038 0.000 2.769 17 I HA 0.433 4.603 4.170 0.000 0.000 0.298 17 I C -0.997 175.085 176.117 -0.058 0.000 1.128 17 I CA -0.771 60.506 61.300 -0.038 0.000 1.031 17 I CB 2.551 40.527 38.000 -0.040 0.000 1.235 17 I HN 0.452 nan 8.210 nan 0.000 0.423 18 D N 3.680 124.051 120.400 -0.048 0.000 2.302 18 D HA 0.454 5.094 4.640 0.000 0.000 0.248 18 D C -0.079 176.183 176.300 -0.063 0.000 1.094 18 D CA 0.029 53.998 54.000 -0.052 0.000 0.897 18 D CB 1.976 42.753 40.800 -0.038 0.000 1.200 18 D HN 0.583 nan 8.370 nan 0.000 0.429 19 A N 1.812 124.588 122.820 -0.072 0.000 2.340 19 A HA 0.443 4.763 4.320 0.000 0.000 0.268 19 A C -0.215 177.328 177.584 -0.068 0.000 1.100 19 A CA -0.537 51.451 52.037 -0.082 0.000 0.803 19 A CB 0.727 19.668 19.000 -0.097 0.000 1.043 19 A HN 0.352 nan 8.150 nan 0.000 0.488 20 V N 2.643 122.514 119.914 -0.073 0.000 2.347 20 V HA 0.531 4.652 4.120 0.000 0.000 0.280 20 V C 0.480 176.529 176.094 -0.075 0.000 1.021 20 V CA 0.039 62.302 62.300 -0.063 0.000 0.847 20 V CB 0.960 32.748 31.823 -0.059 0.000 0.990 20 V HN 1.115 nan 8.190 nan 0.000 0.444 21 T N 0.987 115.501 114.554 -0.068 0.000 2.932 21 T HA 0.834 5.184 4.350 0.000 0.000 0.289 21 T C -0.217 174.444 174.700 -0.064 0.000 1.039 21 T CA -0.635 61.418 62.100 -0.079 0.000 1.024 21 T CB 2.117 70.939 68.868 -0.075 0.000 1.090 21 T HN 0.692 nan 8.240 nan 0.000 0.496 22 T N -0.857 113.662 114.554 -0.058 0.000 2.893 22 T HA 0.488 4.839 4.350 0.000 0.000 0.291 22 T C -0.672 174.075 174.700 0.077 0.000 1.028 22 T CA -0.876 61.231 62.100 0.012 0.000 0.995 22 T CB 1.163 70.054 68.868 0.038 0.000 1.051 22 T HN 0.712 nan 8.240 nan 0.000 0.470 23 H N 1.012 120.173 119.070 0.151 0.000 2.629 23 H HA 0.562 5.119 4.556 0.000 0.000 0.357 23 H C 0.705 176.177 175.328 0.240 0.000 1.121 23 H CA 0.068 56.226 56.048 0.184 0.000 1.406 23 H CB 1.245 31.076 29.762 0.116 0.000 1.456 23 H HN 1.027 nan 8.280 nan 0.000 0.579 24 A N 4.060 127.126 122.820 0.410 0.000 2.462 24 A HA 0.375 4.695 4.320 0.000 0.000 0.243 24 A C -1.723 175.969 177.584 0.180 0.000 1.076 24 A CA -0.205 51.986 52.037 0.256 0.000 0.773 24 A CB -0.068 18.829 19.000 -0.171 0.000 1.010 24 A HN 0.804 nan 8.150 nan 0.000 0.493 25 P HA -0.096 nan 4.420 nan 0.000 0.535 25 P C -0.315 177.219 177.300 0.389 0.000 0.619 25 P CA 0.560 63.827 63.100 0.279 0.000 2.509 25 P CB -1.197 30.634 31.700 0.217 0.000 1.141 26 E N 0.354 120.743 120.200 0.315 0.000 2.373 26 E HA 0.433 4.784 4.350 0.000 0.000 0.263 26 E C -0.228 176.479 176.600 0.178 0.000 1.073 26 E CA -0.503 56.034 56.400 0.228 0.000 0.894 26 E CB 1.001 30.798 29.700 0.161 0.000 1.008 26 E HN -0.182 nan 8.360 nan 0.000 0.420 27 V N 3.130 123.076 119.914 0.053 0.000 2.604 27 V HA 0.292 4.412 4.120 0.000 0.000 0.305 27 V C -2.257 173.778 176.094 -0.099 0.000 1.043 27 V CA -2.077 60.175 62.300 -0.080 0.000 0.888 27 V CB 1.663 33.431 31.823 -0.092 0.000 0.995 27 V HN 0.600 nan 8.190 nan 0.000 0.429 28 P HA 0.256 nan 4.420 nan 0.000 0.270 28 P C -2.635 174.600 177.300 -0.108 0.000 1.223 28 P CA -0.981 62.049 63.100 -0.115 0.000 0.785 28 P CB -0.154 31.464 31.700 -0.138 0.000 0.923 29 P HA 0.072 nan 4.420 nan 0.000 0.268 29 P C -0.481 176.770 177.300 -0.082 0.000 1.208 29 P CA 0.167 63.225 63.100 -0.070 0.000 0.777 29 P CB 0.216 31.882 31.700 -0.056 0.000 0.875 30 A N 2.912 125.691 122.820 -0.069 0.000 2.448 30 A HA 0.166 4.486 4.320 0.000 0.000 0.239 30 A C 0.272 177.811 177.584 -0.075 0.000 1.080 30 A CA -0.102 51.894 52.037 -0.068 0.000 0.779 30 A CB -0.512 18.459 19.000 -0.048 0.000 1.026 30 A HN 0.501 nan 8.150 nan 0.000 0.499 31 I N 1.034 121.553 120.570 -0.084 0.000 2.322 31 I HA 0.267 4.437 4.170 0.000 0.000 0.292 31 I C 0.901 176.963 176.117 -0.092 0.000 1.060 31 I CA 0.471 61.711 61.300 -0.100 0.000 1.309 31 I CB 0.790 38.717 38.000 -0.123 0.000 1.415 31 I HN 0.808 nan 8.210 nan 0.000 0.492 32 D N 7.886 128.234 120.400 -0.085 0.000 3.179 32 D HA 0.360 5.001 4.640 0.000 0.000 0.267 32 D C 0.294 176.545 176.300 -0.082 0.000 1.348 32 D CA -0.551 53.409 54.000 -0.066 0.000 0.897 32 D CB 0.074 40.850 40.800 -0.041 0.000 1.062 32 D HN 0.622 nan 8.370 nan 0.000 0.494 33 R N -0.070 120.341 120.500 -0.149 0.000 2.673 33 R HA 0.544 4.884 4.340 0.000 0.000 0.281 33 R C -1.354 174.800 176.300 -0.243 0.000 0.991 33 R CA -0.847 55.101 56.100 -0.253 0.000 0.896 33 R CB 1.607 31.569 30.300 -0.564 0.000 1.201 33 R HN 0.087 nan 8.270 nan 0.000 0.457 34 D N 1.807 122.132 120.400 -0.124 0.000 2.892 34 D HA 0.114 4.754 4.640 0.000 0.000 0.291 34 D C -0.823 175.519 176.300 0.070 0.000 1.341 34 D CA -0.278 53.705 54.000 -0.029 0.000 0.844 34 D CB 0.010 40.832 40.800 0.037 0.000 1.093 34 D HN 0.590 nan 8.370 nan 0.000 0.480 35 Y N -3.083 117.198 120.300 -0.032 0.000 2.581 35 Y HA 0.660 5.210 4.550 0.000 0.000 0.337 35 Y C -3.211 172.662 175.900 -0.046 0.000 1.108 35 Y CA -2.702 55.377 58.100 -0.036 0.000 1.033 35 Y CB 0.284 38.723 38.460 -0.034 0.000 1.318 35 Y HN -0.327 nan 8.280 nan 0.000 0.459 36 P HA 0.543 nan 4.420 nan 0.000 0.271 36 P C -0.956 176.383 177.300 0.065 0.000 1.218 36 P CA 0.107 63.210 63.100 0.005 0.000 0.780 36 P CB 1.169 32.873 31.700 0.006 0.000 0.901 37 A N 1.815 124.611 122.820 -0.039 0.000 2.566 37 A HA 0.606 4.926 4.320 0.000 0.000 0.292 37 A C -1.048 176.482 177.584 -0.090 0.000 1.112 37 A CA -0.765 51.263 52.037 -0.016 0.000 0.707 37 A CB 1.290 20.276 19.000 -0.024 0.000 1.302 37 A HN 0.428 nan 8.150 nan 0.000 0.409 38 K N 1.335 121.685 120.400 -0.083 0.000 2.264 38 K HA 0.535 4.855 4.320 0.000 0.000 0.277 38 K C -1.295 175.222 176.600 -0.138 0.000 1.067 38 K CA -0.244 55.964 56.287 -0.132 0.000 0.900 38 K CB 0.590 33.025 32.500 -0.108 0.000 1.124 38 K HN 0.424 nan 8.250 nan 0.000 0.469 39 V N 5.722 125.522 119.914 -0.190 0.000 2.383 39 V HA 0.314 4.435 4.120 0.000 0.000 0.275 39 V C 0.117 176.103 176.094 -0.181 0.000 1.036 39 V CA -0.783 61.412 62.300 -0.176 0.000 0.889 39 V CB 1.017 32.720 31.823 -0.200 0.000 0.985 39 V HN 0.736 nan 8.190 nan 0.000 0.459 40 R N 3.473 123.897 120.500 -0.126 0.000 2.234 40 R HA 0.617 4.958 4.340 0.000 0.000 0.324 40 R C -0.965 175.284 176.300 -0.086 0.000 1.054 40 R CA -0.319 55.720 56.100 -0.102 0.000 0.912 40 R CB 1.414 31.674 30.300 -0.066 0.000 1.030 40 R HN 0.546 nan 8.270 nan 0.000 0.455 41 V N 3.669 123.539 119.914 -0.074 0.000 2.604 41 V HA 0.346 4.466 4.120 0.000 0.000 0.305 41 V C -0.252 175.848 176.094 0.010 0.000 1.043 41 V CA -0.919 61.355 62.300 -0.043 0.000 0.888 41 V CB 2.072 33.865 31.823 -0.051 0.000 0.995 41 V HN 0.668 nan 8.190 nan 0.000 0.429 42 K N 5.104 125.507 120.400 0.006 0.000 2.244 42 K HA 0.797 5.117 4.320 0.000 0.000 0.260 42 K C -1.109 175.496 176.600 0.008 0.000 0.951 42 K CA -0.482 55.816 56.287 0.019 0.000 0.826 42 K CB 1.973 34.475 32.500 0.002 0.000 1.108 42 K HN 0.591 nan 8.250 nan 0.000 0.433 43 M N 1.938 121.539 119.600 0.002 0.000 2.446 43 M HA 0.332 4.812 4.480 0.000 0.000 0.294 43 M C -0.974 175.191 176.300 -0.224 0.000 1.158 43 M CA -0.722 54.543 55.300 -0.058 0.000 0.899 43 M CB 2.666 35.268 32.600 0.002 0.000 1.687 43 M HN 0.566 nan 8.290 nan 0.000 0.455 44 E N 1.764 121.861 120.200 -0.172 0.000 2.272 44 E HA 0.545 4.895 4.350 0.000 0.000 0.269 44 E C -1.296 175.189 176.600 -0.191 0.000 0.877 44 E CA -0.607 55.653 56.400 -0.233 0.000 0.755 44 E CB 2.077 31.711 29.700 -0.110 0.000 1.192 44 E HN 0.713 nan 8.360 nan 0.000 0.422 45 T N 0.521 114.900 114.554 -0.291 0.000 2.795 45 T HA 0.550 4.901 4.350 0.000 0.000 0.282 45 T C -0.476 174.091 174.700 -0.221 0.000 0.980 45 T CA -0.784 61.141 62.100 -0.292 0.000 1.012 45 T CB 1.401 70.022 68.868 -0.411 0.000 0.936 45 T HN 0.272 nan 8.240 nan 0.000 0.457 46 V N 2.149 121.947 119.914 -0.194 0.000 2.808 46 V HA 0.530 4.650 4.120 0.000 0.000 0.308 46 V C -1.207 174.846 176.094 -0.068 0.000 1.099 46 V CA -0.812 61.425 62.300 -0.106 0.000 0.920 46 V CB 2.051 33.850 31.823 -0.041 0.000 1.014 46 V HN 1.032 nan 8.190 nan 0.000 0.425 47 E N 5.636 125.817 120.200 -0.031 0.000 2.174 47 E HA 0.629 4.979 4.350 0.000 0.000 0.282 47 E C -0.992 175.675 176.600 0.113 0.000 0.992 47 E CA -0.634 55.820 56.400 0.090 0.000 0.803 47 E CB 1.510 31.230 29.700 0.033 0.000 1.090 47 E HN 0.753 nan 8.360 nan 0.000 0.396 48 K N 0.306 120.811 120.400 0.175 0.000 2.551 48 K HA 0.453 4.774 4.320 0.000 0.000 0.269 48 K C -1.083 175.629 176.600 0.188 0.000 0.949 48 K CA -0.918 55.452 56.287 0.138 0.000 0.849 48 K CB 1.537 34.094 32.500 0.095 0.000 1.411 48 K HN 0.112 nan 8.250 nan 0.000 0.432 49 T N 2.864 117.498 114.554 0.133 0.000 2.771 49 T HA 0.493 4.844 4.350 0.000 0.000 0.291 49 T C -0.336 174.466 174.700 0.171 0.000 0.954 49 T CA -0.418 61.766 62.100 0.141 0.000 1.045 49 T CB 0.192 69.099 68.868 0.066 0.000 0.917 49 T HN 0.469 nan 8.240 nan 0.000 0.484 50 M N 1.717 121.496 119.600 0.298 0.000 2.664 50 M HA 0.462 4.943 4.480 0.000 0.000 0.279 50 M C -0.385 176.075 176.300 0.267 0.000 1.275 50 M CA -1.142 54.291 55.300 0.220 0.000 0.829 50 M CB 2.385 35.065 32.600 0.133 0.000 1.727 50 M HN 0.326 nan 8.290 nan 0.000 0.459 51 K N 0.906 121.365 120.400 0.099 0.000 2.368 51 K HA 0.183 4.503 4.320 0.000 0.000 0.282 51 K C 0.263 176.953 176.600 0.151 0.000 1.035 51 K CA -0.094 56.233 56.287 0.067 0.000 0.973 51 K CB 0.945 33.425 32.500 -0.034 0.000 0.957 51 K HN 0.684 nan 8.250 nan 0.000 0.474 52 M N 2.472 122.106 119.600 0.056 0.000 2.552 52 M HA 0.210 4.690 4.480 0.000 0.000 0.264 52 M C -0.514 175.701 176.300 -0.142 0.000 1.159 52 M CA 1.125 56.364 55.300 -0.102 0.000 1.176 52 M CB 0.223 32.534 32.600 -0.482 0.000 1.327 52 M HN 0.743 nan 8.290 nan 0.000 0.481 53 D N -0.963 119.387 120.400 -0.084 0.000 2.692 53 D HA 0.156 4.796 4.640 0.000 0.000 0.303 53 D C -1.720 174.587 176.300 0.012 0.000 1.278 53 D CA -0.379 53.620 54.000 -0.002 0.000 0.852 53 D CB 1.090 41.949 40.800 0.097 0.000 1.375 53 D HN 0.053 nan 8.370 nan 0.000 0.453 54 D N -0.372 120.045 120.400 0.028 0.000 2.412 54 D HA 0.377 5.017 4.640 0.000 0.000 0.257 54 D C 1.117 177.434 176.300 0.027 0.000 1.217 54 D CA 1.780 55.793 54.000 0.020 0.000 0.897 54 D CB -0.056 40.757 40.800 0.021 0.000 1.132 54 D HN 0.628 nan 8.370 nan 0.000 0.493 55 G N 2.433 111.244 108.800 0.018 0.000 2.162 55 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 55 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 55 G C 0.046 174.963 174.900 0.029 0.000 0.976 55 G CA 0.340 45.454 45.100 0.022 0.000 0.655 55 G HN 0.650 nan 8.290 nan 0.000 0.533 56 V N 0.464 120.392 119.914 0.025 0.000 2.487 56 V HA 0.619 4.739 4.120 0.000 0.000 0.298 56 V C 0.049 176.146 176.094 0.006 0.000 1.028 56 V CA -0.836 61.476 62.300 0.020 0.000 0.860 56 V CB 1.778 33.612 31.823 0.018 0.000 0.991 56 V HN 0.371 nan 8.190 nan 0.000 0.427 57 E N 2.742 122.956 120.200 0.024 0.000 2.235 57 E HA 0.660 5.010 4.350 0.000 0.000 0.265 57 E C -1.827 174.809 176.600 0.060 0.000 0.940 57 E CA -0.778 55.651 56.400 0.049 0.000 0.819 57 E CB 2.928 32.652 29.700 0.039 0.000 1.206 57 E HN 0.625 nan 8.360 nan 0.000 0.409 58 Y N 0.486 120.711 120.300 -0.125 0.000 2.513 58 Y HA 0.360 4.910 4.550 0.000 0.000 0.340 58 Y C -1.196 174.543 175.900 -0.268 0.000 1.055 58 Y CA -1.101 56.807 58.100 -0.319 0.000 1.020 58 Y CB 1.559 39.585 38.460 -0.724 0.000 1.301 58 Y HN 0.355 nan 8.280 nan 0.000 0.453 59 R N 4.529 124.570 120.500 -0.764 0.000 2.308 59 R HA 0.314 4.654 4.340 0.000 0.000 0.325 59 R C -1.951 174.093 176.300 -0.426 0.000 1.161 59 R CA -0.107 55.757 56.100 -0.394 0.000 1.022 59 R CB -0.786 29.331 30.300 -0.305 0.000 1.091 59 R HN 0.546 nan 8.270 nan 0.000 0.497 60 Y N 2.387 122.697 120.300 0.017 0.000 2.301 60 Y HA 0.288 4.839 4.550 0.001 0.000 0.328 60 Y C 0.021 176.059 175.900 0.231 0.000 1.242 60 Y CA -0.042 58.138 58.100 0.133 0.000 1.323 60 Y CB 0.761 39.321 38.460 0.166 0.000 1.266 60 Y HN 0.367 nan 8.280 nan 0.000 0.527 61 W N 2.074 123.436 121.300 0.102 0.000 2.417 61 W HA 0.481 5.142 4.660 0.000 0.000 0.315 61 W C -0.343 176.076 176.519 -0.168 0.000 1.045 61 W CA -1.487 55.805 57.345 -0.089 0.000 1.221 61 W CB 1.320 30.703 29.460 -0.128 0.000 1.309 61 W HN 0.478 nan 8.180 nan 0.000 0.453 62 T N -0.487 114.046 114.554 -0.034 0.000 2.916 62 T HA 0.732 5.082 4.350 0.000 0.000 0.292 62 T C -1.166 173.399 174.700 -0.225 0.000 1.064 62 T CA -0.642 61.391 62.100 -0.111 0.000 1.011 62 T CB 1.781 70.658 68.868 0.015 0.000 1.152 62 T HN -0.046 nan 8.240 nan 0.000 0.510 63 F N 1.790 121.762 119.950 0.037 0.000 2.332 63 F HA 0.385 4.912 4.527 0.000 0.000 0.368 63 F C 0.585 176.435 175.800 0.084 0.000 1.110 63 F CA -0.739 57.300 58.000 0.065 0.000 1.087 63 F CB 0.320 39.445 39.000 0.208 0.000 1.235 63 F HN 0.738 nan 8.300 nan 0.000 0.470 64 D N 2.835 123.362 120.400 0.211 0.000 2.800 64 D HA -0.185 4.456 4.640 0.000 0.000 0.232 64 D C 1.321 177.774 176.300 0.254 0.000 1.137 64 D CA 1.494 55.606 54.000 0.187 0.000 0.718 64 D CB -1.023 39.866 40.800 0.149 0.000 1.084 64 D HN 1.006 nan 8.370 nan 0.000 0.432 65 G N -0.939 107.948 108.800 0.145 0.000 2.234 65 G HA2 -0.274 3.687 3.960 0.000 0.000 0.235 65 G HA3 -0.274 3.687 3.960 0.000 0.000 0.235 65 G C 0.088 175.012 174.900 0.041 0.000 0.997 65 G CA 0.619 45.771 45.100 0.086 0.000 0.623 65 G HN 0.575 nan 8.290 nan 0.000 0.514 66 D N -1.618 118.840 120.400 0.097 0.000 2.825 66 D HA 0.608 5.248 4.640 0.000 0.000 0.327 66 D C -0.910 175.402 176.300 0.020 0.000 1.277 66 D CA 0.015 54.026 54.000 0.019 0.000 0.950 66 D CB 1.742 42.538 40.800 -0.006 0.000 1.438 66 D HN 0.396 nan 8.370 nan 0.000 0.526 67 V N 2.724 122.595 119.914 -0.071 0.000 2.483 67 V HA 0.445 4.566 4.120 0.000 0.000 0.297 67 V C -2.004 174.057 176.094 -0.055 0.000 1.027 67 V CA -1.215 61.015 62.300 -0.118 0.000 0.855 67 V CB 1.799 33.488 31.823 -0.223 0.000 0.995 67 V HN 0.391 nan 8.190 nan 0.000 0.424 68 P HA 0.284 nan 4.420 nan 0.000 0.289 68 P C 0.260 177.659 177.300 0.166 0.000 1.299 68 P CA -0.053 63.055 63.100 0.014 0.000 0.766 68 P CB 1.034 32.755 31.700 0.035 0.000 1.226 69 G N -0.081 108.887 108.800 0.280 0.000 2.653 69 G HA2 0.195 4.155 3.960 0.000 0.000 0.265 69 G HA3 0.195 4.155 3.960 0.000 0.000 0.265 69 G C -0.119 175.034 174.900 0.421 0.000 1.237 69 G CA -0.724 44.627 45.100 0.419 0.000 0.946 69 G HN 0.392 nan 8.290 nan 0.000 0.522 70 R N -0.649 120.014 120.500 0.272 0.000 2.590 70 R HA 0.149 4.489 4.340 0.000 0.000 0.274 70 R C 0.497 176.912 176.300 0.193 0.000 1.061 70 R CA -0.174 56.009 56.100 0.138 0.000 1.081 70 R CB 0.662 30.900 30.300 -0.104 0.000 0.984 70 R HN 0.521 nan 8.270 nan 0.000 0.448 71 M N 3.405 122.994 119.600 -0.018 0.000 2.217 71 M HA 0.230 4.710 4.480 0.000 0.000 0.354 71 M C -0.900 175.308 176.300 -0.153 0.000 1.225 71 M CA 0.223 55.327 55.300 -0.327 0.000 1.137 71 M CB 0.540 32.589 32.600 -0.919 0.000 1.576 71 M HN 0.484 nan 8.290 nan 0.000 0.461 72 I N 4.321 124.844 120.570 -0.078 0.000 2.525 72 I HA 0.508 4.678 4.170 0.000 0.000 0.301 72 I C -0.333 175.711 176.117 -0.122 0.000 0.992 72 I CA -0.696 60.559 61.300 -0.076 0.000 1.162 72 I CB 1.916 39.902 38.000 -0.023 0.000 1.332 72 I HN 0.672 nan 8.210 nan 0.000 0.458 73 R N 5.480 125.897 120.500 -0.137 0.000 2.502 73 R HA 0.708 5.048 4.340 0.000 0.000 0.298 73 R C -1.476 174.744 176.300 -0.133 0.000 1.018 73 R CA -0.468 55.540 56.100 -0.153 0.000 0.899 73 R CB 1.663 31.849 30.300 -0.191 0.000 1.181 73 R HN 0.574 nan 8.270 nan 0.000 0.444 74 V N 0.405 120.248 119.914 -0.117 0.000 3.119 74 V HA 0.705 4.825 4.120 0.000 0.000 0.311 74 V C -0.985 175.044 176.094 -0.109 0.000 1.259 74 V CA -1.264 60.958 62.300 -0.130 0.000 1.067 74 V CB 1.872 33.600 31.823 -0.158 0.000 1.123 74 V HN 0.786 nan 8.190 nan 0.000 0.463 75 R N 0.525 120.951 120.500 -0.123 0.000 2.532 75 R HA 0.422 4.762 4.340 0.000 0.000 0.295 75 R C 0.037 176.288 176.300 -0.081 0.000 0.968 75 R CA -0.462 55.577 56.100 -0.102 0.000 0.916 75 R CB 1.489 31.708 30.300 -0.136 0.000 1.124 75 R HN 1.027 nan 8.270 nan 0.000 0.463 76 E N 2.400 122.574 120.200 -0.044 0.000 2.558 76 E HA -0.035 4.315 4.350 0.000 0.000 0.255 76 E C 0.247 176.820 176.600 -0.044 0.000 0.968 76 E CA 1.476 57.862 56.400 -0.023 0.000 0.939 76 E CB 0.163 29.865 29.700 0.004 0.000 0.921 76 E HN 0.882 nan 8.360 nan 0.000 0.477 77 G N 3.962 112.730 108.800 -0.053 0.000 2.195 77 G HA2 -0.205 3.755 3.960 0.000 0.000 0.224 77 G HA3 -0.205 3.755 3.960 0.000 0.000 0.224 77 G C -0.145 174.697 174.900 -0.097 0.000 0.990 77 G CA 0.045 45.109 45.100 -0.060 0.000 0.639 77 G HN 0.644 nan 8.290 nan 0.000 0.514 78 D N 1.024 121.345 120.400 -0.133 0.000 2.357 78 D HA 0.529 5.170 4.640 0.000 0.000 0.242 78 D C 0.418 176.563 176.300 -0.258 0.000 1.153 78 D CA 0.687 54.578 54.000 -0.182 0.000 0.918 78 D CB 0.947 41.622 40.800 -0.207 0.000 1.181 78 D HN 0.043 nan 8.370 nan 0.000 0.435 79 T N 0.884 115.271 114.554 -0.278 0.000 2.767 79 T HA 0.374 4.724 4.350 0.000 0.000 0.284 79 T C -0.272 174.133 174.700 -0.493 0.000 0.973 79 T CA -0.598 61.280 62.100 -0.371 0.000 0.996 79 T CB 0.930 69.642 68.868 -0.261 0.000 0.927 79 T HN -0.040 nan 8.240 nan 0.000 0.456 80 V N 4.241 123.659 119.914 -0.827 0.000 2.333 80 V HA 0.342 4.463 4.120 0.000 0.000 0.274 80 V C 0.354 176.008 176.094 -0.733 0.000 1.028 80 V CA -0.723 61.056 62.300 -0.868 0.000 0.851 80 V CB 1.095 32.087 31.823 -1.385 0.000 1.000 80 V HN 0.835 nan 8.190 nan 0.000 0.456 81 E N 4.447 124.389 120.200 -0.431 0.000 2.109 81 E HA 0.515 4.866 4.350 0.000 0.000 0.278 81 E C -1.277 175.221 176.600 -0.171 0.000 0.954 81 E CA -0.434 55.784 56.400 -0.303 0.000 0.779 81 E CB 1.565 31.148 29.700 -0.194 0.000 1.093 81 E HN 0.518 nan 8.360 nan 0.000 0.401 82 V N 4.525 124.393 119.914 -0.077 0.000 2.435 82 V HA 0.268 4.388 4.120 0.000 0.000 0.290 82 V C -0.105 176.134 176.094 0.241 0.000 1.030 82 V CA -0.658 61.737 62.300 0.159 0.000 0.881 82 V CB 1.535 33.629 31.823 0.451 0.000 0.983 82 V HN 0.726 nan 8.190 nan 0.000 0.445 83 E N 3.689 124.007 120.200 0.197 0.000 2.102 83 E HA 0.376 4.727 4.350 0.000 0.000 0.263 83 E C -1.743 174.997 176.600 0.234 0.000 0.894 83 E CA -0.545 55.966 56.400 0.185 0.000 0.746 83 E CB 0.970 30.726 29.700 0.093 0.000 1.129 83 E HN 0.566 nan 8.360 nan 0.000 0.416 84 F N 3.075 123.098 119.950 0.122 0.000 2.404 84 F HA 0.370 4.898 4.527 0.001 0.000 0.354 84 F C -0.664 175.180 175.800 0.073 0.000 1.122 84 F CA -0.276 57.788 58.000 0.107 0.000 1.080 84 F CB 1.357 40.427 39.000 0.116 0.000 1.131 84 F HN 0.203 nan 8.300 nan 0.000 0.471 85 S N 4.683 120.207 115.700 -0.293 0.000 2.502 85 S HA 0.314 4.784 4.470 0.000 0.000 0.304 85 S C -1.089 173.349 174.600 -0.270 0.000 1.097 85 S CA -0.808 57.290 58.200 -0.169 0.000 1.045 85 S CB 1.307 64.447 63.200 -0.100 0.000 1.019 85 S HN 0.611 nan 8.310 nan 0.000 0.481 86 N N 2.386 121.024 118.700 -0.104 0.000 2.444 86 N HA 0.201 4.941 4.740 0.000 0.000 0.262 86 N C -0.526 174.950 175.510 -0.058 0.000 0.974 86 N CA -0.550 52.457 53.050 -0.071 0.000 0.933 86 N CB 0.501 38.998 38.487 0.016 0.000 1.137 86 N HN 0.662 nan 8.380 nan 0.000 0.498 87 N N 3.754 122.413 118.700 -0.069 0.000 2.356 87 N HA -0.002 4.738 4.740 0.000 0.000 0.252 87 N C -1.609 173.878 175.510 -0.039 0.000 1.241 87 N CA -0.824 52.196 53.050 -0.050 0.000 0.861 87 N CB 0.852 39.309 38.487 -0.050 0.000 1.075 87 N HN 0.426 nan 8.380 nan 0.000 0.461 88 P HA -0.167 nan 4.420 nan 0.000 0.218 88 P C 0.572 177.855 177.300 -0.029 0.000 1.146 88 P CA 1.217 64.301 63.100 -0.026 0.000 0.813 88 P CB 0.099 31.788 31.700 -0.018 0.000 0.778 89 S N -3.070 112.613 115.700 -0.028 0.000 2.593 89 S HA 0.129 4.599 4.470 0.000 0.000 0.217 89 S C 0.926 175.501 174.600 -0.040 0.000 0.966 89 S CA -0.281 57.904 58.200 -0.027 0.000 0.914 89 S CB -0.768 62.423 63.200 -0.016 0.000 0.776 89 S HN -0.095 nan 8.310 nan 0.000 0.523 90 S N 2.396 118.062 115.700 -0.057 0.000 2.579 90 S HA 0.267 4.737 4.470 0.000 0.000 0.275 90 S C 1.453 175.979 174.600 -0.123 0.000 1.345 90 S CA 0.207 58.351 58.200 -0.092 0.000 1.031 90 S CB 1.174 64.331 63.200 -0.071 0.000 0.892 90 S HN 0.712 nan 8.310 nan 0.000 0.529 91 T N -1.796 112.652 114.554 -0.176 0.000 3.044 91 T HA 0.274 4.625 4.350 0.000 0.000 0.250 91 T C 0.433 175.001 174.700 -0.221 0.000 1.081 91 T CA 0.232 62.242 62.100 -0.151 0.000 1.040 91 T CB -0.422 68.396 68.868 -0.083 0.000 0.962 91 T HN 0.527 nan 8.240 nan 0.000 0.506 92 V N -2.850 116.823 119.914 -0.402 0.000 3.130 92 V HA 0.778 4.899 4.120 0.000 0.000 0.310 92 V C -3.356 172.361 176.094 -0.629 0.000 1.158 92 V CA -3.203 58.824 62.300 -0.455 0.000 1.029 92 V CB 1.730 33.240 31.823 -0.523 0.000 1.057 92 V HN -0.176 nan 8.190 nan 0.000 0.436 93 P HA 0.459 nan 4.420 nan 0.000 0.274 93 P C -1.073 175.762 177.300 -0.776 0.000 1.246 93 P CA 0.201 62.919 63.100 -0.638 0.000 0.795 93 P CB 0.258 31.462 31.700 -0.827 0.000 1.006 94 H N 0.413 119.304 119.070 -0.298 0.000 3.016 94 H HA 0.470 5.027 4.556 0.001 0.000 0.362 94 H C -0.143 175.163 175.328 -0.037 0.000 1.233 94 H CA -0.314 55.677 56.048 -0.094 0.000 1.124 94 H CB 2.192 31.973 29.762 0.031 0.000 1.850 94 H HN 0.553 nan 8.280 nan 0.000 0.549 95 N N -0.500 118.271 118.700 0.118 0.000 3.449 95 N HA 0.438 5.179 4.740 0.000 0.000 0.312 95 N C -1.730 173.632 175.510 -0.246 0.000 1.582 95 N CA -0.686 52.157 53.050 -0.346 0.000 0.850 95 N CB 1.800 40.131 38.487 -0.260 0.000 1.822 95 N HN 0.344 nan 8.380 nan 0.000 0.577 96 V N -0.463 119.145 119.914 -0.509 0.000 2.851 96 V HA 0.497 4.617 4.120 0.000 0.000 0.307 96 V C -1.906 173.907 176.094 -0.468 0.000 1.129 96 V CA -0.586 61.485 62.300 -0.381 0.000 0.932 96 V CB 1.769 33.237 31.823 -0.590 0.000 1.024 96 V HN 0.902 nan 8.190 nan 0.000 0.426 97 D N 5.730 125.861 120.400 -0.448 0.000 2.414 97 D HA 0.375 5.015 4.640 0.000 0.000 0.232 97 D C -1.050 174.998 176.300 -0.419 0.000 1.070 97 D CA -0.163 53.605 54.000 -0.388 0.000 0.839 97 D CB 0.832 41.404 40.800 -0.380 0.000 1.079 97 D HN 0.305 nan 8.370 nan 0.000 0.521 98 F N 2.654 122.475 119.950 -0.215 0.000 2.411 98 F HA 0.246 4.773 4.527 0.000 0.000 0.355 98 F C 1.904 177.650 175.800 -0.090 0.000 1.117 98 F CA -0.489 57.400 58.000 -0.186 0.000 1.139 98 F CB 1.088 39.818 39.000 -0.451 0.000 1.120 98 F HN 0.498 nan 8.300 nan 0.000 0.493 99 H N 1.869 120.999 119.070 0.101 0.000 2.545 99 H HA -0.054 4.502 4.556 0.001 0.000 0.282 99 H C 1.803 177.023 175.328 -0.180 0.000 1.020 99 H CA 0.470 56.569 56.048 0.084 0.000 1.243 99 H CB 0.467 30.402 29.762 0.289 0.000 1.377 99 H HN 0.764 nan 8.280 nan 0.000 0.581 100 A N 0.934 123.621 122.820 -0.221 0.000 2.169 100 A HA 0.309 4.630 4.320 0.000 0.000 0.212 100 A C 1.334 178.659 177.584 -0.432 0.000 1.153 100 A CA 0.384 51.945 52.037 -0.793 0.000 0.756 100 A CB 0.048 18.840 19.000 -0.348 0.000 0.813 100 A HN 0.297 nan 8.150 nan 0.000 0.471 101 A N -0.520 122.052 122.820 -0.413 0.000 2.293 101 A HA 0.588 4.908 4.320 0.000 0.000 0.302 101 A C -0.019 177.470 177.584 -0.159 0.000 1.119 101 A CA -0.116 51.668 52.037 -0.423 0.000 0.823 101 A CB 0.318 18.825 19.000 -0.822 0.000 1.097 101 A HN 0.137 nan 8.150 nan 0.000 0.491 102 T N 1.068 115.591 114.554 -0.051 0.000 2.809 102 T HA 0.680 5.030 4.350 0.000 0.000 0.296 102 T C 0.111 174.821 174.700 0.017 0.000 1.015 102 T CA 0.462 62.554 62.100 -0.014 0.000 0.954 102 T CB 0.813 69.684 68.868 0.005 0.000 0.950 102 T HN 1.872 nan 8.240 nan 0.000 0.450 103 G N 2.155 110.961 108.800 0.010 0.000 2.347 103 G HA2 0.271 4.231 3.960 0.000 0.000 0.321 103 G HA3 0.271 4.231 3.960 0.000 0.000 0.321 103 G C -1.074 173.836 174.900 0.017 0.000 1.412 103 G CA -1.223 43.893 45.100 0.028 0.000 0.990 103 G HN 0.568 nan 8.290 nan 0.000 0.637 104 Q N 0.235 120.045 119.800 0.017 0.000 3.359 104 Q HA 0.351 4.691 4.340 0.000 0.000 0.378 104 Q C 1.642 177.630 176.000 -0.020 0.000 1.043 104 Q CA 2.582 58.384 55.803 -0.002 0.000 1.248 104 Q CB -0.506 28.229 28.738 -0.004 0.000 0.987 104 Q HN 2.568 nan 8.270 nan 0.000 0.436 105 G N 3.187 111.973 108.800 -0.023 0.000 2.269 105 G HA2 -0.257 3.703 3.960 0.000 0.000 0.277 105 G HA3 -0.257 3.703 3.960 0.000 0.000 0.277 105 G C 0.898 175.767 174.900 -0.052 0.000 1.008 105 G CA 0.768 45.847 45.100 -0.034 0.000 0.774 105 G HN 1.955 nan 8.290 nan 0.000 0.511 106 G N -1.571 107.208 108.800 -0.035 0.000 2.187 106 G HA2 0.209 4.169 3.960 0.000 0.000 0.261 106 G HA3 0.209 4.169 3.960 0.000 0.000 0.261 106 G C 1.830 176.703 174.900 -0.045 0.000 1.000 106 G CA 1.009 46.080 45.100 -0.047 0.000 0.718 106 G HN 2.632 nan 8.290 nan 0.000 0.519 107 G N -2.007 106.743 108.800 -0.084 0.000 2.211 107 G HA2 0.183 4.144 3.960 0.000 0.000 0.201 107 G HA3 0.183 4.144 3.960 0.000 0.000 0.201 107 G C 1.521 176.132 174.900 -0.481 0.000 0.997 107 G CA 1.135 46.043 45.100 -0.321 0.000 0.652 107 G HN 1.895 nan 8.290 nan 0.000 0.500 108 A N 0.775 123.429 122.820 -0.277 0.000 1.883 108 A HA 0.319 4.639 4.320 0.000 0.000 0.217 108 A C 2.838 180.315 177.584 -0.178 0.000 1.186 108 A CA 3.142 55.041 52.037 -0.230 0.000 0.624 108 A CB -0.961 17.968 19.000 -0.119 0.000 0.822 108 A HN 1.792 nan 8.150 nan 0.000 0.444 109 A N -0.249 122.483 122.820 -0.147 0.000 1.877 109 A HA 0.159 4.480 4.320 0.000 0.000 0.216 109 A C 2.504 180.019 177.584 -0.115 0.000 1.186 109 A CA 2.191 54.162 52.037 -0.109 0.000 0.620 109 A CB -1.100 17.844 19.000 -0.094 0.000 0.822 109 A HN 1.178 nan 8.150 nan 0.000 0.443 110 A N -0.593 122.106 122.820 -0.202 0.000 2.070 110 A HA -0.012 4.308 4.320 0.000 0.000 0.220 110 A C 2.047 179.467 177.584 -0.273 0.000 1.159 110 A CA 2.131 54.044 52.037 -0.207 0.000 0.656 110 A CB -0.917 17.946 19.000 -0.228 0.000 0.800 110 A HN 0.821 nan 8.150 nan 0.000 0.453 111 T N -4.525 109.778 114.554 -0.419 0.000 3.134 111 T HA 0.308 4.658 4.350 0.000 0.000 0.260 111 T C 0.147 174.668 174.700 -0.298 0.000 1.027 111 T CA -0.514 61.310 62.100 -0.460 0.000 0.913 111 T CB -0.630 67.698 68.868 -0.901 0.000 1.046 111 T HN 0.157 nan 8.240 nan 0.000 0.553 112 F N 3.871 123.675 119.950 -0.243 0.000 2.538 112 F HA 0.348 4.875 4.527 0.001 0.000 0.382 112 F C -0.246 175.528 175.800 -0.043 0.000 1.069 112 F CA 0.341 58.257 58.000 -0.140 0.000 1.138 112 F CB 0.060 38.992 39.000 -0.113 0.000 1.068 112 F HN 0.038 nan 8.300 nan 0.000 0.556 113 T N 6.755 121.100 114.554 -0.349 0.000 2.847 113 T HA 0.657 5.007 4.350 0.000 0.000 0.291 113 T C -0.061 174.482 174.700 -0.262 0.000 0.998 113 T CA -0.532 61.489 62.100 -0.131 0.000 0.967 113 T CB 1.130 70.115 68.868 0.196 0.000 0.954 113 T HN 0.771 nan 8.240 nan 0.000 0.441 114 A N 4.738 127.437 122.820 -0.201 0.000 2.346 114 A HA 0.628 4.948 4.320 0.000 0.000 0.252 114 A C -2.420 175.101 177.584 -0.105 0.000 1.089 114 A CA -1.457 50.473 52.037 -0.178 0.000 0.797 114 A CB -0.403 18.554 19.000 -0.072 0.000 1.047 114 A HN 0.487 nan 8.150 nan 0.000 0.494 115 P HA 0.244 nan 4.420 nan 0.000 0.265 115 P C 0.847 178.122 177.300 -0.041 0.000 1.193 115 P CA 1.992 65.049 63.100 -0.071 0.000 0.765 115 P CB 0.540 32.191 31.700 -0.082 0.000 0.823 116 G N 1.489 110.271 108.800 -0.030 0.000 2.148 116 G HA2 -0.264 3.697 3.960 0.000 0.000 0.254 116 G HA3 -0.264 3.697 3.960 0.000 0.000 0.254 116 G C 0.258 175.154 174.900 -0.006 0.000 0.981 116 G CA -0.123 44.967 45.100 -0.018 0.000 0.670 116 G HN 0.719 nan 8.290 nan 0.000 0.528 117 R N -0.402 120.097 120.500 -0.001 0.000 2.902 117 R HA 0.739 5.079 4.340 0.000 0.000 0.258 117 R C -1.034 175.291 176.300 0.042 0.000 1.071 117 R CA -0.149 55.963 56.100 0.021 0.000 1.024 117 R CB 1.419 31.733 30.300 0.024 0.000 1.184 117 R HN 0.091 nan 8.270 nan 0.000 0.492 118 T N 0.917 115.508 114.554 0.063 0.000 2.886 118 T HA 0.406 4.757 4.350 0.000 0.000 0.292 118 T C -1.216 173.559 174.700 0.125 0.000 1.012 118 T CA -0.482 61.673 62.100 0.093 0.000 0.982 118 T CB 1.759 70.666 68.868 0.065 0.000 1.018 118 T HN 0.511 nan 8.240 nan 0.000 0.451 119 S N 1.389 117.205 115.700 0.192 0.000 2.566 119 S HA 0.853 5.324 4.470 0.000 0.000 0.298 119 S C -0.533 174.201 174.600 0.223 0.000 1.083 119 S CA -0.756 57.554 58.200 0.183 0.000 0.978 119 S CB 1.977 65.275 63.200 0.164 0.000 1.073 119 S HN 0.683 nan 8.310 nan 0.000 0.491 120 T N 2.537 117.214 114.554 0.205 0.000 2.912 120 T HA 0.750 5.101 4.350 0.000 0.000 0.299 120 T C -1.154 173.741 174.700 0.326 0.000 1.052 120 T CA -0.554 61.690 62.100 0.240 0.000 0.996 120 T CB 0.782 69.738 68.868 0.146 0.000 1.070 120 T HN 0.614 nan 8.240 nan 0.000 0.465 121 F N 0.326 120.321 119.950 0.076 0.000 2.858 121 F HA 0.770 5.297 4.527 0.000 0.000 0.319 121 F C -1.468 174.368 175.800 0.061 0.000 1.166 121 F CA -0.963 57.077 58.000 0.067 0.000 0.899 121 F CB 1.008 40.055 39.000 0.079 0.000 1.332 121 F HN 0.628 nan 8.300 nan 0.000 0.461 122 S N 1.403 116.643 115.700 -0.767 0.000 2.556 122 S HA 0.876 5.347 4.470 0.000 0.000 0.271 122 S C -1.431 172.775 174.600 -0.657 0.000 1.135 122 S CA -0.583 57.115 58.200 -0.836 0.000 0.858 122 S CB 2.064 65.017 63.200 -0.412 0.000 1.114 122 S HN 1.572 nan 8.310 nan 0.000 0.468 123 F N -0.719 118.835 119.950 -0.660 0.000 2.626 123 F HA 0.786 5.313 4.527 0.001 0.000 0.311 123 F C -0.931 174.699 175.800 -0.283 0.000 1.088 123 F CA -1.106 56.673 58.000 -0.369 0.000 0.949 123 F CB 1.560 40.394 39.000 -0.277 0.000 1.322 123 F HN 0.758 nan 8.300 nan 0.000 0.461 124 K N 1.974 122.332 120.400 -0.070 0.000 2.213 124 K HA 0.738 5.058 4.320 0.000 0.000 0.270 124 K C -0.634 175.960 176.600 -0.010 0.000 1.002 124 K CA -0.801 55.397 56.287 -0.148 0.000 0.868 124 K CB 1.523 33.977 32.500 -0.077 0.000 1.093 124 K HN 0.945 nan 8.250 nan 0.000 0.454 125 A N 6.330 129.075 122.820 -0.124 0.000 2.805 125 A HA 0.179 4.499 4.320 0.000 0.000 0.301 125 A C 0.787 178.358 177.584 -0.021 0.000 1.557 125 A CA -0.281 51.745 52.037 -0.018 0.000 1.254 125 A CB -0.533 18.419 19.000 -0.080 0.000 1.114 125 A HN 0.937 nan 8.150 nan 0.000 0.553 126 L N 0.213 121.436 121.223 0.000 0.000 2.376 126 L HA -0.044 4.296 4.340 0.000 0.000 0.219 126 L C 0.867 177.751 176.870 0.023 0.000 1.133 126 L CA 0.937 55.779 54.840 0.003 0.000 0.816 126 L CB -0.237 41.827 42.059 0.008 0.000 0.933 126 L HN 0.677 nan 8.230 nan 0.000 0.449 127 Q N -0.269 119.554 119.800 0.039 0.000 2.331 127 Q HA 0.367 4.708 4.340 0.000 0.000 0.272 127 Q C -2.445 173.669 176.000 0.190 0.000 1.062 127 Q CA -1.972 53.893 55.803 0.103 0.000 0.806 127 Q CB 2.737 31.556 28.738 0.134 0.000 1.312 127 Q HN -0.166 nan 8.270 nan 0.000 0.431 128 P HA 0.382 nan 4.420 nan 0.000 0.272 128 P C -0.175 177.269 177.300 0.241 0.000 1.230 128 P CA 0.262 63.467 63.100 0.175 0.000 0.788 128 P CB 1.081 32.837 31.700 0.094 0.000 0.949 129 G N -0.065 108.818 108.800 0.137 0.000 2.359 129 G HA2 0.298 4.258 3.960 0.000 0.000 0.293 129 G HA3 0.298 4.258 3.960 0.000 0.000 0.293 129 G C -2.422 172.307 174.900 -0.285 0.000 1.300 129 G CA -0.674 44.320 45.100 -0.177 0.000 0.888 129 G HN 0.639 nan 8.290 nan 0.000 0.541 130 L N 0.704 121.624 121.223 -0.505 0.000 2.345 130 L HA 0.798 5.138 4.340 0.000 0.000 0.274 130 L C -1.449 175.216 176.870 -0.341 0.000 0.999 130 L CA -1.092 53.601 54.840 -0.245 0.000 0.849 130 L CB 0.590 42.595 42.059 -0.091 0.000 1.220 130 L HN 0.527 nan 8.230 nan 0.000 0.422 131 Y N 4.957 125.328 120.300 0.119 0.000 2.360 131 Y HA 0.512 5.062 4.550 0.000 0.000 0.337 131 Y C 0.401 176.385 175.900 0.141 0.000 1.039 131 Y CA -0.981 57.221 58.100 0.170 0.000 1.109 131 Y CB 1.528 40.116 38.460 0.214 0.000 1.201 131 Y HN 0.329 nan 8.280 nan 0.000 0.458 132 I N 3.749 124.446 120.570 0.211 0.000 2.581 132 I HA 0.049 4.220 4.170 0.000 0.000 0.288 132 I C -0.450 175.589 176.117 -0.129 0.000 1.047 132 I CA -0.587 60.696 61.300 -0.029 0.000 1.374 132 I CB 0.737 38.659 38.000 -0.130 0.000 1.423 132 I HN 0.646 nan 8.210 nan 0.000 0.549 133 Y N 3.581 123.812 120.300 -0.114 0.000 2.477 133 Y HA 0.726 5.276 4.550 0.000 0.000 0.347 133 Y C -0.753 175.066 175.900 -0.135 0.000 0.981 133 Y CA -1.166 56.739 58.100 -0.326 0.000 1.033 133 Y CB 1.106 39.285 38.460 -0.468 0.000 1.245 133 Y HN 0.696 nan 8.280 nan 0.000 0.455 134 H N 0.278 119.408 119.070 0.100 0.000 3.014 134 H HA 0.534 5.091 4.556 0.000 0.000 0.337 134 H C -1.414 174.135 175.328 0.369 0.000 1.320 134 H CA -1.572 54.683 56.048 0.344 0.000 1.128 134 H CB 0.806 30.704 29.762 0.226 0.000 1.862 134 H HN 1.093 nan 8.280 nan 0.000 0.536 135 C N 1.082 120.759 119.300 0.628 0.000 2.652 135 C HA 0.686 5.147 4.460 0.000 0.000 0.412 135 C C 1.296 176.506 174.990 0.365 0.000 1.294 135 C CA 0.604 59.869 59.018 0.413 0.000 2.127 135 C CB -0.901 27.046 27.740 0.344 0.000 2.691 135 C HN 0.915 nan 8.230 nan 0.000 0.615 136 A N 4.715 127.628 122.820 0.155 0.000 2.643 136 A HA 0.461 4.781 4.320 0.000 0.000 0.295 136 A C -0.082 177.497 177.584 -0.009 0.000 1.065 136 A CA -0.062 52.050 52.037 0.125 0.000 0.986 136 A CB -0.061 19.000 19.000 0.101 0.000 1.212 136 A HN 0.700 nan 8.150 nan 0.000 0.516 137 V N 1.144 120.925 119.914 -0.222 0.000 2.686 137 V HA 0.479 4.599 4.120 0.000 0.000 0.295 137 V C 1.011 176.950 176.094 -0.259 0.000 1.055 137 V CA -0.031 62.070 62.300 -0.331 0.000 1.050 137 V CB 1.222 32.598 31.823 -0.746 0.000 0.984 137 V HN 0.603 nan 8.190 nan 0.000 0.482 138 A N 7.101 129.904 122.820 -0.028 0.000 2.409 138 A HA 0.578 4.898 4.320 0.000 0.000 0.262 138 A C -1.906 175.788 177.584 0.183 0.000 1.113 138 A CA -1.097 50.985 52.037 0.075 0.000 0.790 138 A CB -0.121 18.917 19.000 0.063 0.000 1.046 138 A HN 0.711 nan 8.150 nan 0.000 0.496 139 P HA 0.206 nan 4.420 nan 0.000 0.287 139 P C 0.948 178.389 177.300 0.235 0.000 1.294 139 P CA -0.348 62.865 63.100 0.188 0.000 0.776 139 P CB 1.207 32.998 31.700 0.152 0.000 0.889 140 V N 4.246 124.248 119.914 0.145 0.000 2.250 140 V HA -0.265 3.855 4.120 0.000 0.000 0.250 140 V C 2.761 178.930 176.094 0.125 0.000 1.060 140 V CA 2.779 65.163 62.300 0.140 0.000 1.030 140 V CB -1.750 30.133 31.823 0.100 0.000 0.643 140 V HN 0.759 nan 8.190 nan 0.000 0.445 141 G N -1.186 107.654 108.800 0.067 0.000 2.469 141 G HA2 -0.358 3.602 3.960 0.000 0.000 0.220 141 G HA3 -0.358 3.602 3.960 0.000 0.000 0.220 141 G C 1.641 176.512 174.900 -0.048 0.000 1.136 141 G CA 1.324 46.433 45.100 0.015 0.000 0.759 141 G HN 0.473 nan 8.290 nan 0.000 0.562 142 M N -0.641 118.903 119.600 -0.093 0.000 2.099 142 M HA -0.033 4.447 4.480 0.000 0.000 0.262 142 M C 2.421 178.495 176.300 -0.378 0.000 1.067 142 M CA 1.279 56.287 55.300 -0.488 0.000 1.124 142 M CB -0.270 32.071 32.600 -0.432 0.000 1.353 142 M HN 0.297 nan 8.290 nan 0.000 0.410 143 H N -0.026 119.048 119.070 0.006 0.000 2.353 143 H HA -0.118 4.439 4.556 0.000 0.000 0.300 143 H C 2.105 177.510 175.328 0.130 0.000 1.090 143 H CA 2.067 58.272 56.048 0.261 0.000 1.327 143 H CB -0.194 29.773 29.762 0.341 0.000 1.383 143 H HN 0.455 nan 8.280 nan 0.000 0.508 144 I N 0.587 121.269 120.570 0.187 0.000 2.202 144 I HA -0.196 3.974 4.170 0.000 0.000 0.242 144 I C 2.844 179.018 176.117 0.095 0.000 1.091 144 I CA 0.868 62.272 61.300 0.172 0.000 1.368 144 I CB -0.274 37.751 38.000 0.042 0.000 1.058 144 I HN 0.140 nan 8.210 nan 0.000 0.410 145 A N 0.627 123.407 122.820 -0.068 0.000 2.019 145 A HA -0.178 4.142 4.320 0.000 0.000 0.219 145 A C 1.864 179.333 177.584 -0.192 0.000 1.164 145 A CA 1.589 53.544 52.037 -0.136 0.000 0.644 145 A CB -0.575 18.424 19.000 -0.001 0.000 0.805 145 A HN 0.410 nan 8.150 nan 0.000 0.449 146 N N -0.851 117.717 118.700 -0.220 0.000 2.521 146 N HA 0.113 4.853 4.740 0.000 0.000 0.188 146 N C 1.075 176.687 175.510 0.170 0.000 1.146 146 N CA 1.119 54.092 53.050 -0.127 0.000 0.893 146 N CB 0.400 38.401 38.487 -0.810 0.000 0.975 146 N HN 0.666 nan 8.380 nan 0.000 0.451 147 G N 0.016 108.855 108.800 0.065 0.000 2.175 147 G HA2 -0.200 3.761 3.960 0.000 0.000 0.182 147 G HA3 -0.200 3.761 3.960 0.000 0.000 0.182 147 G C 0.072 174.683 174.900 -0.480 0.000 1.003 147 G CA -0.410 44.616 45.100 -0.123 0.000 0.666 147 G HN 0.210 nan 8.290 nan 0.000 0.506 148 M N 1.272 120.751 119.600 -0.202 0.000 3.011 148 M HA 0.513 4.993 4.480 0.000 0.000 0.292 148 M C -0.115 176.352 176.300 0.277 0.000 1.440 148 M CA 0.002 55.194 55.300 -0.180 0.000 1.552 148 M CB -0.747 31.743 32.600 -0.184 0.000 1.187 148 M HN 0.447 nan 8.290 nan 0.000 0.520 149 Y N -1.113 119.432 120.300 0.408 0.000 2.604 149 Y HA 0.879 5.429 4.550 0.001 0.000 0.331 149 Y C -0.513 175.338 175.900 -0.082 0.000 1.158 149 Y CA -1.429 56.797 58.100 0.210 0.000 1.056 149 Y CB 0.679 39.194 38.460 0.091 0.000 1.330 149 Y HN 0.398 nan 8.280 nan 0.000 0.457 150 G N 0.888 109.390 108.800 -0.497 0.000 2.634 150 G HA2 0.662 4.622 3.960 0.000 0.000 0.309 150 G HA3 0.662 4.622 3.960 0.000 0.000 0.309 150 G C -2.420 172.151 174.900 -0.548 0.000 1.299 150 G CA -1.200 43.557 45.100 -0.572 0.000 0.798 150 G HN 0.740 nan 8.290 nan 0.000 0.490 151 L N 0.277 121.468 121.223 -0.053 0.000 2.401 151 L HA 0.684 5.025 4.340 0.000 0.000 0.266 151 L C -1.004 176.008 176.870 0.237 0.000 0.991 151 L CA -0.875 54.035 54.840 0.116 0.000 0.818 151 L CB 2.518 44.660 42.059 0.137 0.000 1.321 151 L HN 0.559 nan 8.230 nan 0.000 0.413 152 I N 3.350 124.103 120.570 0.305 0.000 2.447 152 I HA 0.367 4.537 4.170 0.000 0.000 0.287 152 I C -1.397 174.805 176.117 0.143 0.000 1.023 152 I CA -0.821 60.618 61.300 0.232 0.000 1.083 152 I CB 1.772 39.977 38.000 0.342 0.000 1.245 152 I HN 0.458 nan 8.210 nan 0.000 0.434 153 L N 9.011 130.217 121.223 -0.029 0.000 2.276 153 L HA 0.474 4.814 4.340 0.000 0.000 0.286 153 L C -1.078 175.788 176.870 -0.007 0.000 1.061 153 L CA -0.035 54.761 54.840 -0.073 0.000 0.807 153 L CB 1.438 43.317 42.059 -0.299 0.000 1.177 153 L HN 0.411 nan 8.230 nan 0.000 0.429 154 V N 5.745 125.709 119.914 0.082 0.000 2.293 154 V HA 0.330 4.451 4.120 0.000 0.000 0.275 154 V C 0.279 176.395 176.094 0.036 0.000 1.021 154 V CA -0.730 61.618 62.300 0.080 0.000 0.815 154 V CB 0.697 32.637 31.823 0.195 0.000 1.025 154 V HN 0.772 nan 8.190 nan 0.000 0.448 155 E N 5.712 125.901 120.200 -0.019 0.000 2.404 155 E HA 0.170 4.520 4.350 0.000 0.000 0.261 155 E C -2.342 174.256 176.600 -0.004 0.000 1.074 155 E CA -1.391 54.995 56.400 -0.024 0.000 0.917 155 E CB 0.644 30.314 29.700 -0.050 0.000 0.965 155 E HN 0.432 nan 8.360 nan 0.000 0.433 156 P HA 0.008 nan 4.420 nan 0.000 0.274 156 P C 0.400 177.700 177.300 -0.001 0.000 1.237 156 P CA -0.385 62.727 63.100 0.019 0.000 0.793 156 P CB 0.679 32.401 31.700 0.036 0.000 0.977 157 K N 1.698 122.098 120.400 0.000 0.000 2.059 157 K HA -0.216 4.104 4.320 0.000 0.000 0.212 157 K C 1.337 177.929 176.600 -0.014 0.000 1.050 157 K CA 2.064 58.343 56.287 -0.012 0.000 0.927 157 K CB -0.679 31.819 32.500 -0.003 0.000 0.714 157 K HN 0.546 nan 8.250 nan 0.000 0.447 158 E N -0.198 120.002 120.200 -0.000 0.000 2.418 158 E HA 0.108 4.458 4.350 0.000 0.000 0.197 158 E C 0.985 177.584 176.600 -0.002 0.000 1.026 158 E CA 0.507 56.908 56.400 0.002 0.000 0.862 158 E CB -0.123 29.584 29.700 0.012 0.000 0.799 158 E HN 0.420 nan 8.360 nan 0.000 0.518 159 G N -0.262 108.534 108.800 -0.006 0.000 2.685 159 G HA2 -0.191 3.769 3.960 0.000 0.000 0.387 159 G HA3 -0.191 3.769 3.960 0.000 0.000 0.387 159 G C -0.837 174.069 174.900 0.009 0.000 1.324 159 G CA -0.594 44.500 45.100 -0.010 0.000 0.878 159 G HN 0.108 nan 8.290 nan 0.000 0.527 160 L N 0.576 121.803 121.223 0.007 0.000 2.322 160 L HA 0.561 4.901 4.340 0.000 0.000 0.269 160 L C -1.742 175.142 176.870 0.023 0.000 1.012 160 L CA -1.980 52.875 54.840 0.026 0.000 0.815 160 L CB 1.838 43.906 42.059 0.015 0.000 1.295 160 L HN 0.461 nan 8.230 nan 0.000 0.438 161 P HA 0.066 nan 4.420 nan 0.000 0.267 161 P C -0.973 176.329 177.300 0.004 0.000 1.200 161 P CA -0.278 62.837 63.100 0.023 0.000 0.772 161 P CB 0.321 32.044 31.700 0.037 0.000 0.855 162 K N 1.352 121.749 120.400 -0.005 0.000 2.355 162 K HA 0.340 4.660 4.320 0.000 0.000 0.270 162 K C -0.178 176.405 176.600 -0.029 0.000 1.003 162 K CA -0.092 56.185 56.287 -0.018 0.000 0.957 162 K CB 0.554 33.043 32.500 -0.017 0.000 0.939 162 K HN 0.180 nan 8.250 nan 0.000 0.482 163 V N 1.593 121.478 119.914 -0.047 0.000 3.114 163 V HA 0.062 4.182 4.120 0.000 0.000 0.308 163 V C 0.486 176.529 176.094 -0.085 0.000 1.168 163 V CA -0.731 61.525 62.300 -0.073 0.000 1.015 163 V CB 2.238 33.998 31.823 -0.105 0.000 1.050 163 V HN 0.665 nan 8.190 nan 0.000 0.433 164 D N 0.895 121.239 120.400 -0.094 0.000 2.162 164 D HA 0.049 4.689 4.640 0.000 0.000 0.203 164 D C 0.377 176.594 176.300 -0.138 0.000 0.967 164 D CA 1.283 55.228 54.000 -0.090 0.000 0.840 164 D CB 0.360 41.121 40.800 -0.065 0.000 0.972 164 D HN 0.394 nan 8.370 nan 0.000 0.482 165 K N 0.631 120.902 120.400 -0.214 0.000 2.468 165 K HA 0.436 4.757 4.320 0.000 0.000 0.252 165 K C -0.772 175.500 176.600 -0.546 0.000 0.932 165 K CA -0.438 55.616 56.287 -0.388 0.000 0.794 165 K CB 2.887 35.156 32.500 -0.385 0.000 1.241 165 K HN -0.122 nan 8.250 nan 0.000 0.428 166 E N 1.985 121.788 120.200 -0.662 0.000 2.248 166 E HA 0.461 4.811 4.350 0.000 0.000 0.267 166 E C -1.294 174.951 176.600 -0.592 0.000 0.877 166 E CA -0.609 55.524 56.400 -0.445 0.000 0.759 166 E CB 1.680 31.350 29.700 -0.051 0.000 1.182 166 E HN 0.291 nan 8.360 nan 0.000 0.418 167 F N 1.517 121.550 119.950 0.138 0.000 2.551 167 F HA 0.313 4.840 4.527 0.000 0.000 0.316 167 F C -0.809 175.167 175.800 0.293 0.000 1.089 167 F CA -1.206 56.896 58.000 0.169 0.000 0.915 167 F CB 1.430 40.485 39.000 0.092 0.000 1.186 167 F HN 0.415 nan 8.300 nan 0.000 0.456 168 Y N 4.490 124.980 120.300 0.317 0.000 2.369 168 Y HA 0.729 5.279 4.550 0.000 0.000 0.337 168 Y C -1.243 174.758 175.900 0.168 0.000 0.961 168 Y CA -2.011 56.216 58.100 0.211 0.000 1.186 168 Y CB 0.381 38.929 38.460 0.147 0.000 1.139 168 Y HN 0.449 nan 8.280 nan 0.000 0.494 169 I N 6.517 127.201 120.570 0.190 0.000 2.533 169 I HA 0.499 4.669 4.170 0.000 0.000 0.290 169 I C -1.215 174.910 176.117 0.013 0.000 1.056 169 I CA -0.937 60.362 61.300 -0.001 0.000 1.057 169 I CB 2.231 40.183 38.000 -0.080 0.000 1.240 169 I HN 0.240 nan 8.210 nan 0.000 0.423 170 V N 5.465 125.404 119.914 0.042 0.000 2.482 170 V HA 0.350 4.470 4.120 0.000 0.000 0.295 170 V C -0.312 175.926 176.094 0.240 0.000 1.026 170 V CA -0.617 61.752 62.300 0.115 0.000 0.856 170 V CB 1.587 33.476 31.823 0.110 0.000 1.001 170 V HN 0.762 nan 8.190 nan 0.000 0.424 171 Q N 2.362 122.295 119.800 0.223 0.000 2.259 171 Q HA 0.707 5.047 4.340 0.000 0.000 0.246 171 Q C -0.021 175.978 176.000 -0.002 0.000 0.920 171 Q CA -0.108 55.799 55.803 0.173 0.000 0.895 171 Q CB 1.808 30.656 28.738 0.184 0.000 1.220 171 Q HN 0.969 nan 8.270 nan 0.000 0.439 172 G N 2.341 111.154 108.800 0.022 0.000 2.733 172 G HA2 0.304 4.264 3.960 0.000 0.000 0.297 172 G HA3 0.304 4.264 3.960 0.000 0.000 0.297 172 G C -1.814 173.072 174.900 -0.022 0.000 1.422 172 G CA -0.735 44.328 45.100 -0.061 0.000 0.942 172 G HN 0.744 nan 8.290 nan 0.000 0.510 173 D N 0.242 120.542 120.400 -0.167 0.000 2.168 173 D HA 0.580 5.221 4.640 0.000 0.000 0.246 173 D C -1.081 174.980 176.300 -0.398 0.000 1.050 173 D CA -0.329 53.572 54.000 -0.166 0.000 0.857 173 D CB 2.159 42.880 40.800 -0.132 0.000 1.169 173 D HN 0.127 nan 8.370 nan 0.000 0.453 174 F N 0.568 120.299 119.950 -0.365 0.000 2.532 174 F HA 0.335 4.863 4.527 0.001 0.000 0.321 174 F C -0.655 174.811 175.800 -0.556 0.000 1.089 174 F CA -1.067 56.734 58.000 -0.331 0.000 0.926 174 F CB 1.767 40.553 39.000 -0.356 0.000 1.168 174 F HN 0.199 nan 8.300 nan 0.000 0.459 175 Y N 1.014 121.439 120.300 0.209 0.000 2.388 175 Y HA 0.445 4.995 4.550 0.001 0.000 0.328 175 Y C 0.116 176.078 175.900 0.104 0.000 0.963 175 Y CA -0.867 57.286 58.100 0.090 0.000 1.240 175 Y CB 1.559 39.982 38.460 -0.063 0.000 1.118 175 Y HN 0.414 nan 8.280 nan 0.000 0.484 176 T N 2.984 117.649 114.554 0.185 0.000 2.859 176 T HA 0.188 4.538 4.350 0.000 0.000 0.281 176 T C 1.166 175.922 174.700 0.092 0.000 1.005 176 T CA -0.907 61.311 62.100 0.196 0.000 1.025 176 T CB 1.704 70.731 68.868 0.266 0.000 0.977 176 T HN 0.696 nan 8.240 nan 0.000 0.458 177 K N 2.210 122.648 120.400 0.065 0.000 1.991 177 K HA -0.026 4.294 4.320 0.000 0.000 0.212 177 K C 1.203 177.819 176.600 0.026 0.000 1.049 177 K CA 1.173 57.471 56.287 0.017 0.000 0.932 177 K CB -0.544 31.962 32.500 0.011 0.000 0.717 177 K HN 0.710 nan 8.250 nan 0.000 0.441 178 G N 1.212 110.040 108.800 0.047 0.000 2.599 178 G HA2 0.110 4.070 3.960 0.000 0.000 0.264 178 G HA3 0.110 4.070 3.960 0.000 0.000 0.264 178 G C -0.863 174.057 174.900 0.034 0.000 1.200 178 G CA -0.536 44.587 45.100 0.037 0.000 0.896 178 G HN 0.441 nan 8.290 nan 0.000 0.536 179 K N 0.102 120.504 120.400 0.003 0.000 2.102 179 K HA 0.332 4.652 4.320 0.000 0.000 0.244 179 K C 0.269 176.830 176.600 -0.064 0.000 1.021 179 K CA -0.805 55.457 56.287 -0.042 0.000 0.913 179 K CB 0.929 33.397 32.500 -0.054 0.000 1.062 179 K HN 0.297 nan 8.250 nan 0.000 0.485 180 K N 0.028 120.294 120.400 -0.224 0.000 2.530 180 K HA -0.130 4.190 4.320 0.000 0.000 0.280 180 K C 0.652 177.186 176.600 -0.110 0.000 1.004 180 K CA 1.785 57.829 56.287 -0.406 0.000 1.071 180 K CB -0.305 31.835 32.500 -0.601 0.000 0.876 180 K HN 0.964 nan 8.250 nan 0.000 0.487 181 G N 2.083 110.913 108.800 0.050 0.000 2.254 181 G HA2 -0.283 3.678 3.960 0.000 0.000 0.225 181 G HA3 -0.283 3.678 3.960 0.000 0.000 0.225 181 G C 0.096 175.039 174.900 0.072 0.000 1.003 181 G CA 0.044 45.183 45.100 0.065 0.000 0.622 181 G HN 0.930 nan 8.290 nan 0.000 0.507 182 A N 1.582 124.446 122.820 0.073 0.000 2.522 182 A HA 0.530 4.851 4.320 0.000 0.000 0.256 182 A C 0.875 178.502 177.584 0.071 0.000 1.086 182 A CA 0.486 52.560 52.037 0.060 0.000 0.763 182 A CB 0.204 19.237 19.000 0.056 0.000 1.024 182 A HN 0.431 nan 8.150 nan 0.000 0.502 183 Q N 1.030 120.860 119.800 0.049 0.000 2.492 183 Q HA 0.459 4.799 4.340 0.000 0.000 0.238 183 Q C 0.924 176.947 176.000 0.038 0.000 1.045 183 Q CA 1.178 57.006 55.803 0.043 0.000 0.934 183 Q CB 0.507 29.263 28.738 0.030 0.000 1.276 183 Q HN 1.821 nan 8.270 nan 0.000 0.521 184 G N -0.334 108.485 108.800 0.032 0.000 2.760 184 G HA2 -0.241 3.719 3.960 0.000 0.000 0.246 184 G HA3 -0.241 3.719 3.960 0.000 0.000 0.246 184 G C -1.094 173.822 174.900 0.027 0.000 1.359 184 G CA -0.386 44.729 45.100 0.025 0.000 0.861 184 G HN 0.544 nan 8.290 nan 0.000 0.541 185 L N 0.767 122.000 121.223 0.016 0.000 2.456 185 L HA 0.465 4.805 4.340 0.000 0.000 0.277 185 L C 0.450 177.325 176.870 0.009 0.000 1.124 185 L CA -0.067 54.775 54.840 0.003 0.000 0.880 185 L CB 0.570 42.621 42.059 -0.014 0.000 1.192 185 L HN 0.523 nan 8.230 nan 0.000 0.463 186 Q N 7.075 126.897 119.800 0.036 0.000 2.303 186 Q HA 0.436 4.776 4.340 0.000 0.000 0.257 186 Q C -2.233 173.796 176.000 0.050 0.000 0.941 186 Q CA -1.903 53.946 55.803 0.076 0.000 0.931 186 Q CB 1.192 30.019 28.738 0.148 0.000 1.215 186 Q HN 0.499 nan 8.270 nan 0.000 0.437 187 P HA 0.080 nan 4.420 nan 0.000 0.274 187 P C -0.413 176.945 177.300 0.098 0.000 1.237 187 P CA -0.505 62.586 63.100 -0.015 0.000 0.793 187 P CB 0.379 32.077 31.700 -0.004 0.000 0.977 188 F N 1.832 121.743 119.950 -0.066 0.000 2.518 188 F HA 0.143 4.671 4.527 0.000 0.000 0.359 188 F C 0.357 176.192 175.800 0.057 0.000 1.118 188 F CA 0.162 58.199 58.000 0.060 0.000 1.287 188 F CB 0.186 39.135 39.000 -0.085 0.000 1.132 188 F HN 0.174 nan 8.300 nan 0.000 0.587 189 D N 6.520 126.428 120.400 -0.821 0.000 2.453 189 D HA 0.095 4.735 4.640 0.000 0.000 0.238 189 D C 0.708 176.405 176.300 -1.005 0.000 1.088 189 D CA -0.367 53.250 54.000 -0.639 0.000 0.854 189 D CB 1.438 42.093 40.800 -0.242 0.000 1.076 189 D HN 0.781 nan 8.370 nan 0.000 0.533 190 M N 3.385 122.537 119.600 -0.746 0.000 2.117 190 M HA -0.136 4.345 4.480 0.000 0.000 0.262 190 M C 1.005 177.143 176.300 -0.269 0.000 1.065 190 M CA 1.683 56.732 55.300 -0.419 0.000 1.114 190 M CB -0.105 32.454 32.600 -0.068 0.000 1.361 190 M HN 0.285 nan 8.290 nan 0.000 0.408 191 D N -0.043 120.238 120.400 -0.199 0.000 2.117 191 D HA -0.162 4.478 4.640 0.000 0.000 0.197 191 D C 1.935 178.158 176.300 -0.128 0.000 0.987 191 D CA 1.346 55.270 54.000 -0.127 0.000 0.829 191 D CB -0.296 40.454 40.800 -0.083 0.000 0.961 191 D HN 0.453 nan 8.370 nan 0.000 0.460 192 K N 0.662 120.985 120.400 -0.128 0.000 2.148 192 K HA -0.000 4.320 4.320 0.000 0.000 0.204 192 K C 2.137 178.658 176.600 -0.131 0.000 1.050 192 K CA 0.904 57.183 56.287 -0.013 0.000 0.942 192 K CB 0.017 32.592 32.500 0.124 0.000 0.724 192 K HN 0.012 nan 8.250 nan 0.000 0.446 193 A N 1.008 123.518 122.820 -0.517 0.000 1.873 193 A HA -0.116 4.205 4.320 0.000 0.000 0.215 193 A C 2.339 179.634 177.584 -0.483 0.000 1.186 193 A CA 1.348 52.742 52.037 -1.071 0.000 0.616 193 A CB -0.642 17.934 19.000 -0.706 0.000 0.823 193 A HN 0.062 nan 8.150 nan 0.000 0.442 194 V N -0.288 119.476 119.914 -0.250 0.000 2.490 194 V HA -0.185 3.935 4.120 0.000 0.000 0.250 194 V C 2.791 178.830 176.094 -0.092 0.000 1.061 194 V CA 1.798 64.020 62.300 -0.130 0.000 1.064 194 V CB -0.940 30.835 31.823 -0.079 0.000 0.670 194 V HN 0.597 nan 8.190 nan 0.000 0.461 195 A N -1.313 121.458 122.820 -0.082 0.000 2.208 195 A HA 0.047 4.367 4.320 0.000 0.000 0.209 195 A C 0.954 178.541 177.584 0.005 0.000 1.161 195 A CA 0.417 52.436 52.037 -0.030 0.000 0.782 195 A CB -0.317 18.673 19.000 -0.017 0.000 0.816 195 A HN 0.635 nan 8.150 nan 0.000 0.477 196 E N -0.561 119.639 120.200 -0.000 0.000 2.340 196 E HA -0.152 4.198 4.350 0.000 0.000 0.240 196 E C -0.913 175.811 176.600 0.206 0.000 1.154 196 E CA 0.454 56.923 56.400 0.114 0.000 0.717 196 E CB -1.225 28.514 29.700 0.065 0.000 1.250 196 E HN 0.628 nan 8.360 nan 0.000 0.386 197 Q N 0.014 119.993 119.800 0.299 0.000 2.907 197 Q HA 0.237 4.577 4.340 0.000 0.000 0.262 197 Q C -2.332 173.779 176.000 0.184 0.000 0.997 197 Q CA -1.466 54.446 55.803 0.182 0.000 0.797 197 Q CB 1.452 30.243 28.738 0.089 0.000 1.228 197 Q HN 0.214 nan 8.270 nan 0.000 0.466 198 P HA 0.136 nan 4.420 nan 0.000 0.274 198 P C 0.311 177.457 177.300 -0.256 0.000 1.237 198 P CA -0.119 62.659 63.100 -0.536 0.000 0.793 198 P CB 1.669 32.920 31.700 -0.747 0.000 0.977 199 E N 0.365 120.416 120.200 -0.248 0.000 2.251 199 E HA 0.049 4.400 4.350 0.000 0.000 0.194 199 E C -0.055 176.270 176.600 -0.459 0.000 0.964 199 E CA 1.026 57.255 56.400 -0.284 0.000 0.868 199 E CB -0.026 29.545 29.700 -0.215 0.000 0.828 199 E HN 0.528 nan 8.360 nan 0.000 0.481 200 Y N -0.581 119.623 120.300 -0.159 0.000 2.462 200 Y HA 0.444 4.994 4.550 0.001 0.000 0.346 200 Y C -0.284 175.561 175.900 -0.091 0.000 0.976 200 Y CA -0.979 57.047 58.100 -0.123 0.000 1.044 200 Y CB 2.161 40.526 38.460 -0.159 0.000 1.230 200 Y HN -0.400 nan 8.280 nan 0.000 0.455 201 V N 4.256 124.196 119.914 0.043 0.000 2.524 201 V HA 0.707 4.828 4.120 0.000 0.000 0.297 201 V C -0.766 175.269 176.094 -0.098 0.000 1.035 201 V CA -0.760 61.526 62.300 -0.024 0.000 0.867 201 V CB 1.479 33.246 31.823 -0.092 0.000 1.004 201 V HN 0.648 nan 8.190 nan 0.000 0.426 202 V N 1.135 121.000 119.914 -0.082 0.000 3.181 202 V HA 0.765 4.885 4.120 0.000 0.000 0.308 202 V C -1.399 174.560 176.094 -0.225 0.000 1.214 202 V CA -0.976 61.214 62.300 -0.182 0.000 1.053 202 V CB 2.489 34.278 31.823 -0.056 0.000 1.069 202 V HN 0.435 nan 8.190 nan 0.000 0.441 203 F N 1.060 121.063 119.950 0.088 0.000 2.436 203 F HA 0.576 5.104 4.527 0.000 0.000 0.340 203 F C 0.983 176.815 175.800 0.054 0.000 1.113 203 F CA -0.574 57.476 58.000 0.084 0.000 1.022 203 F CB 0.724 39.776 39.000 0.087 0.000 1.128 203 F HN 0.842 nan 8.300 nan 0.000 0.466 204 N N 2.026 120.866 118.700 0.232 0.000 2.727 204 N HA -0.213 4.528 4.740 0.000 0.000 0.251 204 N C 1.070 176.579 175.510 -0.001 0.000 1.040 204 N CA 0.194 53.302 53.050 0.097 0.000 0.712 204 N CB -0.883 37.644 38.487 0.067 0.000 0.912 204 N HN 1.169 nan 8.380 nan 0.000 0.545 205 G N -0.645 108.134 108.800 -0.036 0.000 2.343 205 G HA2 -0.362 3.598 3.960 0.000 0.000 0.264 205 G HA3 -0.362 3.598 3.960 0.000 0.000 0.264 205 G C -0.047 174.311 174.900 -0.904 0.000 0.989 205 G CA 1.354 46.195 45.100 -0.431 0.000 0.627 205 G HN 0.759 nan 8.290 nan 0.000 0.549 206 H N -1.491 117.482 119.070 -0.161 0.000 2.980 206 H HA 0.494 5.050 4.556 0.001 0.000 0.367 206 H C -0.486 174.777 175.328 -0.109 0.000 1.206 206 H CA -0.578 55.358 56.048 -0.186 0.000 1.126 206 H CB 1.572 31.236 29.762 -0.165 0.000 1.838 206 H HN 0.110 nan 8.280 nan 0.000 0.552 207 V N 1.118 121.045 119.914 0.021 0.000 2.572 207 V HA 0.204 4.325 4.120 0.000 0.000 0.291 207 V C 1.359 177.480 176.094 0.046 0.000 1.039 207 V CA 1.490 63.810 62.300 0.034 0.000 1.055 207 V CB 0.622 32.480 31.823 0.057 0.000 0.969 207 V HN 1.192 nan 8.190 nan 0.000 0.482 208 G N 4.141 112.970 108.800 0.048 0.000 2.162 208 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 208 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 208 G C 1.037 175.963 174.900 0.044 0.000 0.976 208 G CA 0.540 45.664 45.100 0.040 0.000 0.655 208 G HN 1.357 nan 8.290 nan 0.000 0.533 209 A N -0.506 122.359 122.820 0.076 0.000 1.986 209 A HA 0.267 4.587 4.320 0.000 0.000 0.220 209 A C 1.939 179.558 177.584 0.059 0.000 1.171 209 A CA 1.783 53.867 52.037 0.078 0.000 0.640 209 A CB -0.172 18.921 19.000 0.155 0.000 0.811 209 A HN 1.055 nan 8.150 nan 0.000 0.451 210 L N -0.607 120.660 121.223 0.073 0.000 3.202 210 L HA 0.244 4.584 4.340 0.000 0.000 0.278 210 L C -0.392 176.491 176.870 0.022 0.000 1.268 210 L CA -0.344 54.519 54.840 0.038 0.000 1.034 210 L CB 0.521 42.603 42.059 0.039 0.000 1.407 210 L HN 0.075 nan 8.230 nan 0.000 0.581 211 T N -1.027 113.543 114.554 0.027 0.000 2.901 211 T HA 0.720 5.070 4.350 0.000 0.000 0.293 211 T C 0.573 175.279 174.700 0.010 0.000 1.084 211 T CA 0.254 62.364 62.100 0.018 0.000 1.008 211 T CB 2.399 71.282 68.868 0.025 0.000 1.170 211 T HN 0.374 nan 8.240 nan 0.000 0.509 212 G N 1.735 110.541 108.800 0.009 0.000 2.591 212 G HA2 -0.293 3.668 3.960 0.000 0.000 0.298 212 G HA3 -0.293 3.668 3.960 0.000 0.000 0.298 212 G C 0.509 175.412 174.900 0.006 0.000 1.195 212 G CA 0.656 45.760 45.100 0.007 0.000 0.989 212 G HN 0.724 nan 8.290 nan 0.000 0.551 213 D N 1.688 122.089 120.400 0.003 0.000 2.310 213 D HA -0.030 4.611 4.640 0.000 0.000 0.212 213 D C 1.761 178.063 176.300 0.004 0.000 0.965 213 D CA 1.114 55.116 54.000 0.003 0.000 0.879 213 D CB -0.175 40.625 40.800 -0.001 0.000 0.921 213 D HN 0.384 nan 8.370 nan 0.000 0.510 214 N N 0.444 119.144 118.700 0.002 0.000 2.235 214 N HA 0.136 4.876 4.740 0.000 0.000 0.209 214 N C 0.347 175.856 175.510 -0.001 0.000 1.122 214 N CA -0.096 52.956 53.050 0.003 0.000 0.845 214 N CB 0.641 39.128 38.487 -0.000 0.000 1.004 214 N HN 0.010 nan 8.380 nan 0.000 0.499 215 A N 0.915 123.732 122.820 -0.005 0.000 2.507 215 A HA 0.260 4.580 4.320 0.000 0.000 0.235 215 A C 0.656 178.209 177.584 -0.051 0.000 1.070 215 A CA -0.115 51.907 52.037 -0.025 0.000 0.768 215 A CB 0.189 19.184 19.000 -0.009 0.000 1.011 215 A HN 0.249 nan 8.150 nan 0.000 0.502 216 L N 1.094 122.231 121.223 -0.144 0.000 2.466 216 L HA 0.354 4.694 4.340 0.000 0.000 0.257 216 L C 0.426 177.232 176.870 -0.106 0.000 1.189 216 L CA -0.227 54.449 54.840 -0.273 0.000 0.813 216 L CB 0.262 41.813 42.059 -0.847 0.000 1.118 216 L HN 0.590 nan 8.230 nan 0.000 0.471 217 K N 1.116 121.541 120.400 0.041 0.000 2.426 217 K HA 0.879 5.199 4.320 0.000 0.000 0.251 217 K C -1.094 175.656 176.600 0.250 0.000 0.941 217 K CA -0.620 55.745 56.287 0.131 0.000 0.808 217 K CB 2.457 35.027 32.500 0.117 0.000 1.265 217 K HN 0.724 nan 8.250 nan 0.000 0.432 218 A N 0.251 123.180 122.820 0.181 0.000 2.581 218 A HA 0.758 5.079 4.320 0.000 0.000 0.290 218 A C -1.422 176.228 177.584 0.110 0.000 1.119 218 A CA -0.652 51.484 52.037 0.165 0.000 0.670 218 A CB 1.310 20.424 19.000 0.190 0.000 1.280 218 A HN 0.615 nan 8.150 nan 0.000 0.425 219 K N 0.064 120.513 120.400 0.081 0.000 2.259 219 K HA 0.899 5.219 4.320 0.000 0.000 0.249 219 K C 0.179 176.815 176.600 0.060 0.000 0.942 219 K CA -0.287 56.040 56.287 0.067 0.000 0.816 219 K CB 1.381 33.911 32.500 0.050 0.000 1.155 219 K HN 2.468 nan 8.250 nan 0.000 0.428 220 A N 0.016 122.874 122.820 0.064 0.000 2.565 220 A HA 0.475 4.795 4.320 0.000 0.000 0.237 220 A C 1.679 179.289 177.584 0.044 0.000 1.053 220 A CA 1.474 53.547 52.037 0.061 0.000 0.755 220 A CB -0.927 18.112 19.000 0.065 0.000 0.980 220 A HN 2.550 nan 8.150 nan 0.000 0.506 221 G N 1.338 110.162 108.800 0.040 0.000 2.234 221 G HA2 -0.194 3.766 3.960 0.000 0.000 0.235 221 G HA3 -0.194 3.766 3.960 0.000 0.000 0.235 221 G C 0.102 175.013 174.900 0.018 0.000 0.997 221 G CA 0.367 45.485 45.100 0.029 0.000 0.623 221 G HN 0.876 nan 8.290 nan 0.000 0.514 222 E N 1.445 121.655 120.200 0.016 0.000 2.366 222 E HA 0.519 4.869 4.350 0.000 0.000 0.266 222 E C 0.764 177.347 176.600 -0.028 0.000 1.051 222 E CA 0.522 56.919 56.400 -0.006 0.000 0.884 222 E CB 0.576 30.274 29.700 -0.003 0.000 1.006 222 E HN 0.505 nan 8.360 nan 0.000 0.417 223 T N 1.281 115.803 114.554 -0.055 0.000 2.856 223 T HA 0.430 4.781 4.350 0.000 0.000 0.292 223 T C -0.141 174.453 174.700 -0.176 0.000 0.980 223 T CA -0.456 61.590 62.100 -0.090 0.000 1.091 223 T CB 0.534 69.361 68.868 -0.069 0.000 0.936 223 T HN 0.126 nan 8.240 nan 0.000 0.503 224 V N 3.657 123.382 119.914 -0.315 0.000 2.680 224 V HA 0.731 4.851 4.120 0.000 0.000 0.309 224 V C -0.023 175.775 176.094 -0.492 0.000 1.052 224 V CA -1.010 61.018 62.300 -0.454 0.000 0.908 224 V CB 1.845 33.254 31.823 -0.690 0.000 1.001 224 V HN 0.973 nan 8.190 nan 0.000 0.431 225 R N 4.291 124.560 120.500 -0.385 0.000 2.532 225 R HA 0.670 5.010 4.340 0.000 0.000 0.297 225 R C -1.495 174.595 176.300 -0.350 0.000 0.984 225 R CA -0.576 55.295 56.100 -0.381 0.000 0.884 225 R CB 1.768 31.828 30.300 -0.400 0.000 1.182 225 R HN 0.736 nan 8.270 nan 0.000 0.442 226 M N 4.366 123.793 119.600 -0.289 0.000 2.227 226 M HA 0.336 4.816 4.480 0.000 0.000 0.335 226 M C -1.292 174.825 176.300 -0.304 0.000 1.053 226 M CA -0.757 54.468 55.300 -0.125 0.000 0.973 226 M CB 1.865 34.513 32.600 0.080 0.000 1.623 226 M HN 0.417 nan 8.290 nan 0.000 0.434 227 Y N 2.431 122.722 120.300 -0.016 0.000 2.477 227 Y HA 0.400 4.950 4.550 0.000 0.000 0.349 227 Y C -0.128 175.751 175.900 -0.035 0.000 0.977 227 Y CA -0.706 57.365 58.100 -0.048 0.000 1.214 227 Y CB 0.563 39.009 38.460 -0.024 0.000 1.124 227 Y HN 0.314 nan 8.280 nan 0.000 0.521 228 V N 3.889 123.766 119.914 -0.062 0.000 2.347 228 V HA 0.639 4.759 4.120 0.000 0.000 0.280 228 V C 0.540 176.582 176.094 -0.086 0.000 1.021 228 V CA -0.687 61.500 62.300 -0.188 0.000 0.847 228 V CB 0.992 32.463 31.823 -0.587 0.000 0.990 228 V HN 0.896 nan 8.190 nan 0.000 0.444 229 G N 2.725 111.526 108.800 0.001 0.000 2.471 229 G HA2 0.544 4.504 3.960 0.000 0.000 0.332 229 G HA3 0.544 4.504 3.960 0.000 0.000 0.332 229 G C -0.809 174.086 174.900 -0.009 0.000 1.176 229 G CA -0.612 44.500 45.100 0.021 0.000 0.949 229 G HN 0.586 nan 8.290 nan 0.000 0.488 230 N N -0.228 118.450 118.700 -0.037 0.000 2.577 230 N HA 0.312 5.052 4.740 0.000 0.000 0.275 230 N C 0.976 176.370 175.510 -0.193 0.000 1.091 230 N CA -0.083 52.920 53.050 -0.078 0.000 0.843 230 N CB 1.427 39.903 38.487 -0.018 0.000 1.295 230 N HN 0.475 nan 8.380 nan 0.000 0.530 231 G N 1.134 109.659 108.800 -0.458 0.000 2.572 231 G HA2 0.343 4.303 3.960 0.000 0.000 0.216 231 G HA3 0.343 4.303 3.960 0.000 0.000 0.216 231 G C 0.879 175.453 174.900 -0.543 0.000 1.133 231 G CA 0.551 45.197 45.100 -0.755 0.000 0.791 231 G HN 1.038 nan 8.290 nan 0.000 0.538 232 G N 0.242 108.818 108.800 -0.375 0.000 2.498 232 G HA2 -0.222 3.738 3.960 0.000 0.000 0.251 232 G HA3 -0.222 3.738 3.960 0.000 0.000 0.251 232 G C -1.049 173.728 174.900 -0.206 0.000 1.170 232 G CA 0.221 45.198 45.100 -0.205 0.000 0.944 232 G HN 0.173 nan 8.290 nan 0.000 0.567 233 P HA -0.024 nan 4.420 nan 0.000 0.215 233 P C 1.412 178.700 177.300 -0.021 0.000 1.153 233 P CA 2.165 65.232 63.100 -0.055 0.000 0.853 233 P CB -0.103 31.591 31.700 -0.010 0.000 0.788 234 N N -1.469 117.258 118.700 0.046 0.000 2.407 234 N HA 0.101 4.841 4.740 0.000 0.000 0.182 234 N C 0.656 176.196 175.510 0.049 0.000 1.079 234 N CA 0.172 53.252 53.050 0.051 0.000 0.882 234 N CB 0.034 38.574 38.487 0.087 0.000 1.106 234 N HN 0.168 nan 8.380 nan 0.000 0.461 235 L N 1.650 122.902 121.223 0.048 0.000 2.417 235 L HA 0.250 4.591 4.340 0.000 0.000 0.268 235 L C 0.063 176.956 176.870 0.039 0.000 1.158 235 L CA -0.358 54.508 54.840 0.043 0.000 0.819 235 L CB 1.130 43.211 42.059 0.036 0.000 1.112 235 L HN -0.258 nan 8.230 nan 0.000 0.458 236 V N 1.954 121.902 119.914 0.056 0.000 2.398 236 V HA 0.195 4.315 4.120 0.000 0.000 0.286 236 V C 0.251 176.405 176.094 0.100 0.000 1.026 236 V CA -0.251 62.091 62.300 0.071 0.000 0.868 236 V CB 1.638 33.502 31.823 0.069 0.000 0.982 236 V HN 0.811 nan 8.190 nan 0.000 0.443 237 S N 3.300 119.078 115.700 0.130 0.000 2.525 237 S HA 0.349 4.819 4.470 0.000 0.000 0.278 237 S C 0.353 175.099 174.600 0.242 0.000 1.234 237 S CA -0.459 57.861 58.200 0.199 0.000 1.058 237 S CB 0.981 64.341 63.200 0.267 0.000 0.983 237 S HN 0.733 nan 8.310 nan 0.000 0.495 238 S N 4.880 120.736 115.700 0.260 0.000 3.158 238 S HA 0.288 4.759 4.470 0.000 0.000 0.215 238 S C -0.499 174.325 174.600 0.374 0.000 1.359 238 S CA -0.479 57.883 58.200 0.269 0.000 0.974 238 S CB -0.649 62.677 63.200 0.210 0.000 1.336 238 S HN 0.656 nan 8.310 nan 0.000 0.488 239 F N 3.682 123.803 119.950 0.285 0.000 2.538 239 F HA 0.326 4.854 4.527 0.000 0.000 0.371 239 F C 0.350 176.456 175.800 0.509 0.000 1.087 239 F CA 0.323 58.538 58.000 0.359 0.000 1.250 239 F CB 0.266 39.431 39.000 0.274 0.000 1.110 239 F HN 0.558 nan 8.300 nan 0.000 0.570 240 H N 3.140 121.968 119.070 -0.403 0.000 3.046 240 H HA 0.635 5.191 4.556 0.001 0.000 0.361 240 H C -1.929 173.107 175.328 -0.487 0.000 1.235 240 H CA -0.857 55.035 56.048 -0.260 0.000 1.146 240 H CB 1.663 31.428 29.762 0.006 0.000 1.859 240 H HN 0.346 nan 8.280 nan 0.000 0.548 241 V N 5.462 124.715 119.914 -1.103 0.000 2.376 241 V HA 0.261 4.381 4.120 0.000 0.000 0.287 241 V C 0.325 175.895 176.094 -0.874 0.000 1.015 241 V CA -0.690 61.159 62.300 -0.752 0.000 0.834 241 V CB 0.974 32.475 31.823 -0.537 0.000 1.001 241 V HN 0.663 nan 8.190 nan 0.000 0.428 242 I N 4.586 124.922 120.570 -0.390 0.000 2.752 242 I HA 0.234 4.404 4.170 0.000 0.000 0.289 242 I C 1.497 177.547 176.117 -0.112 0.000 1.197 242 I CA 1.464 62.697 61.300 -0.112 0.000 1.432 242 I CB 0.237 38.256 38.000 0.032 0.000 1.359 242 I HN 0.950 nan 8.210 nan 0.000 0.571 243 G N 3.902 112.660 108.800 -0.071 0.000 2.159 243 G HA2 -0.241 3.719 3.960 0.000 0.000 0.256 243 G HA3 -0.241 3.719 3.960 0.000 0.000 0.256 243 G C -0.115 174.816 174.900 0.051 0.000 0.977 243 G CA 0.279 45.357 45.100 -0.037 0.000 0.652 243 G HN 0.644 nan 8.290 nan 0.000 0.531 244 E N -0.731 119.351 120.200 -0.198 0.000 2.433 244 E HA 0.823 5.173 4.350 0.000 0.000 0.273 244 E C -0.653 175.644 176.600 -0.504 0.000 0.950 244 E CA -0.843 55.322 56.400 -0.392 0.000 0.796 244 E CB 1.456 30.666 29.700 -0.816 0.000 1.330 244 E HN 0.320 nan 8.360 nan 0.000 0.455 245 I N 1.991 122.303 120.570 -0.429 0.000 2.582 245 I HA 0.366 4.536 4.170 0.000 0.000 0.292 245 I C -0.611 175.388 176.117 -0.196 0.000 1.066 245 I CA -0.856 60.233 61.300 -0.352 0.000 1.053 245 I CB 1.610 39.531 38.000 -0.132 0.000 1.241 245 I HN 0.431 nan 8.210 nan 0.000 0.421 246 F N 4.362 124.333 119.950 0.035 0.000 2.466 246 F HA 0.082 4.609 4.527 0.000 0.000 0.363 246 F C 1.247 177.113 175.800 0.110 0.000 1.109 246 F CA -0.463 57.616 58.000 0.131 0.000 1.161 246 F CB 0.444 39.534 39.000 0.150 0.000 1.117 246 F HN 0.544 nan 8.300 nan 0.000 0.539 247 D N 2.378 122.970 120.400 0.320 0.000 2.117 247 D HA -0.063 4.577 4.640 0.000 0.000 0.198 247 D C 0.507 176.891 176.300 0.141 0.000 0.982 247 D CA 1.581 55.690 54.000 0.182 0.000 0.828 247 D CB 0.240 41.132 40.800 0.153 0.000 0.967 247 D HN 0.449 nan 8.370 nan 0.000 0.464 248 K N -0.212 120.280 120.400 0.154 0.000 2.469 248 K HA 0.561 4.881 4.320 0.000 0.000 0.254 248 K C -1.316 175.319 176.600 0.058 0.000 0.939 248 K CA -0.663 55.658 56.287 0.057 0.000 0.812 248 K CB 3.681 36.172 32.500 -0.015 0.000 1.301 248 K HN -0.301 nan 8.250 nan 0.000 0.433 249 V N 2.721 122.630 119.914 -0.008 0.000 2.569 249 V HA 0.253 4.373 4.120 0.000 0.000 0.301 249 V C -1.434 174.640 176.094 -0.033 0.000 1.044 249 V CA -0.932 61.367 62.300 -0.002 0.000 0.874 249 V CB 1.225 33.063 31.823 0.025 0.000 1.002 249 V HN 0.630 nan 8.190 nan 0.000 0.424 250 Y N 3.407 123.667 120.300 -0.067 0.000 2.600 250 Y HA 0.298 4.849 4.550 0.001 0.000 0.351 250 Y C 0.671 176.546 175.900 -0.042 0.000 1.042 250 Y CA -0.387 57.684 58.100 -0.048 0.000 1.333 250 Y CB 0.910 39.334 38.460 -0.061 0.000 1.172 250 Y HN 0.444 nan 8.280 nan 0.000 0.517 251 V N 4.822 124.775 119.914 0.066 0.000 2.555 251 V HA -0.186 3.934 4.120 0.000 0.000 0.299 251 V C 0.875 177.002 176.094 0.055 0.000 1.012 251 V CA 0.441 62.772 62.300 0.051 0.000 1.180 251 V CB -0.396 31.447 31.823 0.033 0.000 0.887 251 V HN 0.902 nan 8.190 nan 0.000 0.476 252 E N 3.336 123.563 120.200 0.045 0.000 2.805 252 E HA -0.330 4.020 4.350 0.000 0.000 0.266 252 E C 1.307 177.914 176.600 0.013 0.000 1.092 252 E CA 0.581 57.001 56.400 0.033 0.000 0.781 252 E CB -1.365 28.358 29.700 0.038 0.000 1.379 252 E HN 1.470 nan 8.360 nan 0.000 0.433 253 G N -1.644 107.167 108.800 0.019 0.000 2.179 253 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 253 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 253 G C 0.517 175.406 174.900 -0.017 0.000 0.977 253 G CA 0.425 45.508 45.100 -0.028 0.000 0.641 253 G HN 0.722 nan 8.290 nan 0.000 0.533 254 G N -0.793 108.037 108.800 0.049 0.000 2.510 254 G HA2 0.513 4.473 3.960 0.000 0.000 0.280 254 G HA3 0.513 4.473 3.960 0.000 0.000 0.280 254 G C 0.878 175.874 174.900 0.159 0.000 1.386 254 G CA 0.540 45.682 45.100 0.070 0.000 1.047 254 G HN 0.370 nan 8.290 nan 0.000 0.527 255 K N -1.534 118.940 120.400 0.123 0.000 2.155 255 K HA 0.066 4.386 4.320 0.000 0.000 0.203 255 K C 0.967 177.594 176.600 0.046 0.000 1.052 255 K CA -0.209 56.154 56.287 0.127 0.000 0.948 255 K CB -0.273 32.277 32.500 0.083 0.000 0.728 255 K HN 0.193 nan 8.250 nan 0.000 0.448 256 L N 2.204 123.441 121.223 0.023 0.000 2.513 256 L HA 0.117 4.458 4.340 0.000 0.000 0.272 256 L C -0.602 176.210 176.870 -0.096 0.000 1.187 256 L CA 0.791 55.615 54.840 -0.025 0.000 0.895 256 L CB 0.323 42.383 42.059 0.001 0.000 1.147 256 L HN 0.055 nan 8.230 nan 0.000 0.483 257 I N 5.534 126.013 120.570 -0.152 0.000 2.378 257 I HA 0.312 4.482 4.170 0.000 0.000 0.291 257 I C 0.044 176.092 176.117 -0.115 0.000 0.992 257 I CA -0.392 60.768 61.300 -0.233 0.000 1.154 257 I CB 1.459 39.248 38.000 -0.351 0.000 1.315 257 I HN 0.684 nan 8.210 nan 0.000 0.448 258 N N 4.664 123.317 118.700 -0.078 0.000 2.459 258 N HA 0.500 5.241 4.740 0.000 0.000 0.288 258 N C -1.256 174.257 175.510 0.004 0.000 1.186 258 N CA -0.585 52.456 53.050 -0.014 0.000 0.917 258 N CB 1.597 40.099 38.487 0.025 0.000 1.219 258 N HN 0.551 nan 8.380 nan 0.000 0.525 259 E N 0.415 120.634 120.200 0.031 0.000 2.367 259 E HA 0.272 4.622 4.350 0.000 0.000 0.273 259 E C -1.294 175.350 176.600 0.075 0.000 0.903 259 E CA -0.819 55.613 56.400 0.053 0.000 0.764 259 E CB 1.689 31.405 29.700 0.027 0.000 1.252 259 E HN 0.695 nan 8.360 nan 0.000 0.446 260 N N -0.217 118.541 118.700 0.096 0.000 2.746 260 N HA -0.155 4.585 4.740 0.000 0.000 0.250 260 N C -1.311 174.254 175.510 0.091 0.000 1.055 260 N CA -0.057 53.041 53.050 0.080 0.000 0.699 260 N CB -0.856 37.660 38.487 0.047 0.000 0.919 260 N HN 0.046 nan 8.380 nan 0.000 0.548 261 V N 1.185 121.195 119.914 0.160 0.000 2.459 261 V HA 0.154 4.274 4.120 0.000 0.000 0.295 261 V C 1.368 177.545 176.094 0.138 0.000 1.029 261 V CA -0.453 61.960 62.300 0.189 0.000 0.874 261 V CB 1.810 33.806 31.823 0.288 0.000 0.985 261 V HN 0.383 nan 8.190 nan 0.000 0.438 262 Q N 2.868 122.704 119.800 0.061 0.000 2.250 262 Q HA 0.119 4.459 4.340 0.000 0.000 0.200 262 Q C 0.760 176.824 176.000 0.106 0.000 0.941 262 Q CA 0.790 56.580 55.803 -0.021 0.000 0.872 262 Q CB 0.599 29.329 28.738 -0.013 0.000 0.965 262 Q HN 0.575 nan 8.270 nan 0.000 0.480 263 S N 0.488 116.314 115.700 0.209 0.000 2.668 263 S HA 0.386 4.856 4.470 0.000 0.000 0.277 263 S C -1.153 173.652 174.600 0.341 0.000 1.170 263 S CA -0.612 57.776 58.200 0.314 0.000 0.994 263 S CB 1.816 65.072 63.200 0.094 0.000 1.051 263 S HN 0.289 nan 8.310 nan 0.000 0.484 264 T N 4.859 119.689 114.554 0.460 0.000 2.855 264 T HA 0.527 4.878 4.350 0.000 0.000 0.281 264 T C -0.003 174.856 174.700 0.265 0.000 1.007 264 T CA -0.808 61.475 62.100 0.305 0.000 1.009 264 T CB 0.796 69.802 68.868 0.230 0.000 0.983 264 T HN 0.560 nan 8.240 nan 0.000 0.455 265 I N 2.892 123.570 120.570 0.180 0.000 2.556 265 I HA 0.180 4.350 4.170 0.000 0.000 0.284 265 I C -0.069 176.124 176.117 0.127 0.000 1.114 265 I CA -0.383 61.008 61.300 0.153 0.000 1.418 265 I CB 0.824 38.890 38.000 0.109 0.000 1.394 265 I HN 0.411 nan 8.210 nan 0.000 0.552 266 V N 8.880 128.871 119.914 0.128 0.000 2.326 266 V HA 0.272 4.392 4.120 0.000 0.000 0.281 266 V C -2.190 173.947 176.094 0.071 0.000 1.015 266 V CA -1.785 60.562 62.300 0.080 0.000 0.823 266 V CB 1.465 33.324 31.823 0.060 0.000 1.009 266 V HN 0.603 nan 8.190 nan 0.000 0.436 267 P HA 0.142 nan 4.420 nan 0.000 0.268 267 P C -0.102 177.226 177.300 0.046 0.000 1.208 267 P CA 0.041 63.174 63.100 0.055 0.000 0.777 267 P CB 0.559 32.292 31.700 0.056 0.000 0.875 268 A N 2.376 125.219 122.820 0.038 0.000 2.492 268 A HA 0.439 4.759 4.320 0.000 0.000 0.254 268 A C 1.431 179.041 177.584 0.042 0.000 1.091 268 A CA 0.567 52.614 52.037 0.015 0.000 0.768 268 A CB -1.440 17.566 19.000 0.010 0.000 1.028 268 A HN 0.881 nan 8.150 nan 0.000 0.498 269 G N 1.487 110.306 108.800 0.032 0.000 2.160 269 G HA2 0.088 4.049 3.960 0.000 0.000 0.251 269 G HA3 0.088 4.049 3.960 0.000 0.000 0.251 269 G C 0.731 175.776 174.900 0.242 0.000 1.008 269 G CA 0.789 45.986 45.100 0.162 0.000 0.724 269 G HN 1.923 nan 8.290 nan 0.000 0.514 270 G N -1.393 107.481 108.800 0.122 0.000 3.262 270 G HA2 1.039 4.999 3.960 0.000 0.000 0.229 270 G HA3 1.039 4.999 3.960 0.000 0.000 0.229 270 G C -0.068 174.867 174.900 0.058 0.000 1.280 270 G CA 0.538 45.705 45.100 0.112 0.000 0.951 270 G HN 1.823 nan 8.290 nan 0.000 0.589 271 S N -2.697 113.019 115.700 0.026 0.000 2.724 271 S HA 0.881 5.351 4.470 0.000 0.000 0.278 271 S C -0.879 173.704 174.600 -0.029 0.000 1.190 271 S CA 0.147 58.341 58.200 -0.010 0.000 0.860 271 S CB 1.280 64.469 63.200 -0.018 0.000 1.206 271 S HN 2.489 nan 8.310 nan 0.000 0.507 272 A N -0.125 122.656 122.820 -0.064 0.000 2.599 272 A HA 0.725 5.046 4.320 0.000 0.000 0.294 272 A C -1.891 175.622 177.584 -0.119 0.000 1.055 272 A CA -0.722 51.273 52.037 -0.070 0.000 0.683 272 A CB 0.667 19.618 19.000 -0.082 0.000 1.278 272 A HN 0.956 nan 8.150 nan 0.000 0.412 273 I N 1.473 121.988 120.570 -0.092 0.000 2.465 273 I HA 0.595 4.765 4.170 0.000 0.000 0.291 273 I C -0.527 175.524 176.117 -0.109 0.000 1.014 273 I CA -1.099 60.092 61.300 -0.181 0.000 1.093 273 I CB 2.055 39.854 38.000 -0.334 0.000 1.267 273 I HN 0.670 nan 8.210 nan 0.000 0.431 274 V N 2.112 121.894 119.914 -0.220 0.000 2.735 274 V HA 0.687 4.807 4.120 0.000 0.000 0.310 274 V C -0.791 175.254 176.094 -0.081 0.000 1.061 274 V CA -0.514 61.653 62.300 -0.223 0.000 0.913 274 V CB 2.023 33.425 31.823 -0.702 0.000 1.005 274 V HN 0.771 nan 8.190 nan 0.000 0.428 275 E N 3.534 123.770 120.200 0.060 0.000 2.317 275 E HA 0.818 5.168 4.350 0.000 0.000 0.270 275 E C -1.605 175.127 176.600 0.219 0.000 0.885 275 E CA -0.511 55.890 56.400 0.001 0.000 0.760 275 E CB 2.907 32.606 29.700 -0.001 0.000 1.227 275 E HN 0.840 nan 8.360 nan 0.000 0.434 276 F N -0.981 119.024 119.950 0.091 0.000 2.703 276 F HA 0.472 5.000 4.527 0.000 0.000 0.308 276 F C -1.388 174.423 175.800 0.018 0.000 1.126 276 F CA -1.267 56.779 58.000 0.076 0.000 0.959 276 F CB 1.108 40.175 39.000 0.111 0.000 1.297 276 F HN 0.167 nan 8.300 nan 0.000 0.441 277 K N 1.908 122.458 120.400 0.250 0.000 2.183 277 K HA 0.666 4.986 4.320 0.000 0.000 0.274 277 K C -1.478 175.229 176.600 0.178 0.000 1.009 277 K CA -0.697 55.667 56.287 0.128 0.000 0.888 277 K CB 1.735 34.281 32.500 0.077 0.000 1.078 277 K HN 0.730 nan 8.250 nan 0.000 0.459 278 V N 5.768 125.747 119.914 0.109 0.000 2.221 278 V HA 0.019 4.140 4.120 0.000 0.000 0.258 278 V C -0.052 176.062 176.094 0.034 0.000 1.179 278 V CA -0.431 61.885 62.300 0.026 0.000 1.022 278 V CB 0.242 32.047 31.823 -0.030 0.000 1.228 278 V HN 0.854 nan 8.190 nan 0.000 0.487 279 D N 2.502 122.932 120.400 0.050 0.000 2.363 279 D HA 0.071 4.711 4.640 0.000 0.000 0.226 279 D C 0.360 176.704 176.300 0.074 0.000 1.020 279 D CA 0.486 54.520 54.000 0.057 0.000 0.892 279 D CB 0.460 41.290 40.800 0.051 0.000 0.900 279 D HN 0.459 nan 8.370 nan 0.000 0.531 280 I N 0.032 120.669 120.570 0.112 0.000 2.619 280 I HA 0.272 4.443 4.170 0.000 0.000 0.292 280 I C -2.543 173.698 176.117 0.206 0.000 1.100 280 I CA -2.654 58.728 61.300 0.137 0.000 1.043 280 I CB 2.779 40.857 38.000 0.130 0.000 1.239 280 I HN -0.375 nan 8.210 nan 0.000 0.420 281 P HA 0.304 nan 4.420 nan 0.000 0.268 281 P C -0.086 177.309 177.300 0.157 0.000 1.208 281 P CA 0.243 63.436 63.100 0.155 0.000 0.777 281 P CB 0.593 32.346 31.700 0.089 0.000 0.875 282 G N 0.817 109.708 108.800 0.152 0.000 2.369 282 G HA2 0.050 4.010 3.960 0.000 0.000 0.295 282 G HA3 0.050 4.010 3.960 0.000 0.000 0.295 282 G C -1.821 173.075 174.900 -0.006 0.000 1.298 282 G CA -0.823 44.275 45.100 -0.003 0.000 0.940 282 G HN 0.420 nan 8.290 nan 0.000 0.536 283 N N 0.138 118.732 118.700 -0.178 0.000 2.444 283 N HA 0.552 5.292 4.740 0.000 0.000 0.262 283 N C -1.405 173.931 175.510 -0.289 0.000 0.974 283 N CA -0.165 52.826 53.050 -0.098 0.000 0.933 283 N CB 1.143 39.594 38.487 -0.060 0.000 1.137 283 N HN 0.402 nan 8.380 nan 0.000 0.498 284 Y N -0.016 120.268 120.300 -0.027 0.000 2.331 284 Y HA 0.313 4.863 4.550 0.000 0.000 0.338 284 Y C 1.109 176.967 175.900 -0.071 0.000 0.992 284 Y CA -0.706 57.355 58.100 -0.066 0.000 1.121 284 Y CB 1.640 40.052 38.460 -0.080 0.000 1.184 284 Y HN 0.258 nan 8.280 nan 0.000 0.469 285 T N 5.071 119.629 114.554 0.007 0.000 2.771 285 T HA 0.596 4.946 4.350 0.000 0.000 0.281 285 T C -0.734 173.928 174.700 -0.064 0.000 0.982 285 T CA -0.806 61.286 62.100 -0.014 0.000 0.978 285 T CB 0.005 68.869 68.868 -0.006 0.000 0.930 285 T HN 0.541 nan 8.240 nan 0.000 0.447 286 L N 5.567 126.746 121.223 -0.074 0.000 2.326 286 L HA 0.795 5.135 4.340 0.000 0.000 0.278 286 L C 0.188 177.070 176.870 0.020 0.000 1.092 286 L CA -1.022 53.711 54.840 -0.178 0.000 0.810 286 L CB 0.775 42.676 42.059 -0.264 0.000 1.153 286 L HN 0.576 nan 8.230 nan 0.000 0.439 287 V N -1.390 118.518 119.914 -0.010 0.000 3.188 287 V HA 0.500 4.621 4.120 0.000 0.000 0.305 287 V C -1.179 175.065 176.094 0.250 0.000 1.232 287 V CA -0.869 61.531 62.300 0.168 0.000 1.043 287 V CB 2.394 34.186 31.823 -0.051 0.000 1.068 287 V HN 0.727 nan 8.190 nan 0.000 0.439 288 D N 0.900 121.438 120.400 0.229 0.000 2.347 288 D HA 0.224 4.865 4.640 0.000 0.000 0.235 288 D C 0.543 176.932 176.300 0.149 0.000 1.149 288 D CA 0.024 54.169 54.000 0.241 0.000 0.850 288 D CB 0.822 41.701 40.800 0.132 0.000 1.061 288 D HN 0.790 nan 8.370 nan 0.000 0.487 289 H N 2.611 121.758 119.070 0.128 0.000 2.566 289 H HA 0.033 4.589 4.556 0.001 0.000 0.277 289 H C -0.091 175.281 175.328 0.073 0.000 1.046 289 H CA 0.352 56.444 56.048 0.072 0.000 1.172 289 H CB 0.316 30.080 29.762 0.003 0.000 1.319 289 H HN 0.162 nan 8.280 nan 0.000 0.621 290 S N 1.222 117.040 115.700 0.197 0.000 4.087 290 S HA 0.103 4.573 4.470 0.000 0.000 0.213 290 S C 1.805 176.494 174.600 0.148 0.000 1.415 290 S CA -0.375 57.931 58.200 0.176 0.000 0.893 290 S CB -0.395 62.890 63.200 0.141 0.000 1.529 290 S HN 0.365 nan 8.310 nan 0.000 0.457 291 I N 0.836 121.479 120.570 0.121 0.000 2.242 291 I HA -0.397 3.773 4.170 0.000 0.000 0.242 291 I C 1.667 177.776 176.117 -0.013 0.000 0.998 291 I CA 1.948 63.254 61.300 0.009 0.000 1.283 291 I CB -0.432 37.534 38.000 -0.058 0.000 0.985 291 I HN 0.503 nan 8.210 nan 0.000 0.415 292 F N 0.317 120.306 119.950 0.066 0.000 2.333 292 F HA -0.150 4.377 4.527 0.001 0.000 0.300 292 F C 2.545 178.348 175.800 0.006 0.000 1.083 292 F CA 1.222 59.252 58.000 0.049 0.000 1.395 292 F CB -0.415 38.597 39.000 0.021 0.000 1.056 292 F HN -0.040 nan 8.300 nan 0.000 0.529 293 R N -0.282 120.289 120.500 0.118 0.000 2.115 293 R HA -0.070 4.270 4.340 0.000 0.000 0.230 293 R C 2.411 178.663 176.300 -0.080 0.000 1.111 293 R CA 1.099 57.207 56.100 0.013 0.000 0.976 293 R CB -0.554 29.745 30.300 -0.001 0.000 0.870 293 R HN 0.273 nan 8.270 nan 0.000 0.445 294 A N 0.294 123.041 122.820 -0.123 0.000 1.855 294 A HA -0.038 4.282 4.320 0.000 0.000 0.213 294 A C 1.475 178.752 177.584 -0.512 0.000 1.195 294 A CA 0.915 52.747 52.037 -0.343 0.000 0.610 294 A CB -0.261 18.461 19.000 -0.463 0.000 0.837 294 A HN 0.229 nan 8.150 nan 0.000 0.444 295 F N -0.116 119.758 119.950 -0.126 0.000 2.727 295 F HA 0.230 4.757 4.527 0.000 0.000 0.302 295 F C 1.736 177.486 175.800 -0.084 0.000 1.097 295 F CA 0.172 58.100 58.000 -0.121 0.000 1.330 295 F CB 0.263 39.152 39.000 -0.185 0.000 1.084 295 F HN 0.257 nan 8.300 nan 0.000 0.578 296 N N -0.701 118.029 118.700 0.049 0.000 2.272 296 N HA 0.078 4.818 4.740 0.000 0.000 0.228 296 N C 1.101 176.598 175.510 -0.022 0.000 1.206 296 N CA 0.243 53.328 53.050 0.059 0.000 0.855 296 N CB 0.529 39.123 38.487 0.178 0.000 1.248 296 N HN 0.226 nan 8.380 nan 0.000 0.476 297 K N 0.257 120.626 120.400 -0.051 0.000 2.402 297 K HA 0.259 4.579 4.320 0.000 0.000 0.204 297 K C 0.606 177.163 176.600 -0.071 0.000 1.056 297 K CA 0.338 56.561 56.287 -0.108 0.000 1.069 297 K CB 1.796 34.235 32.500 -0.102 0.000 0.888 297 K HN 0.156 nan 8.250 nan 0.000 0.546 298 G N 1.486 110.238 108.800 -0.080 0.000 2.179 298 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 298 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 298 G C 0.342 175.150 174.900 -0.154 0.000 0.990 298 G CA -0.075 44.984 45.100 -0.069 0.000 0.646 298 G HN 0.318 nan 8.290 nan 0.000 0.517 299 A N 0.468 123.143 122.820 -0.241 0.000 3.048 299 A HA 0.669 4.989 4.320 0.000 0.000 0.264 299 A C 0.181 177.628 177.584 -0.230 0.000 1.796 299 A CA 0.686 52.455 52.037 -0.447 0.000 1.445 299 A CB -0.305 18.449 19.000 -0.410 0.000 1.074 299 A HN 1.362 nan 8.150 nan 0.000 0.621 300 L N 1.235 122.435 121.223 -0.037 0.000 2.505 300 L HA 0.739 5.079 4.340 0.000 0.000 0.266 300 L C -0.016 176.994 176.870 0.233 0.000 0.954 300 L CA -0.390 54.493 54.840 0.072 0.000 0.852 300 L CB 1.948 43.879 42.059 -0.214 0.000 1.282 300 L HN 0.492 nan 8.230 nan 0.000 0.403 301 G N 3.004 111.947 108.800 0.239 0.000 2.714 301 G HA2 0.714 4.674 3.960 0.000 0.000 0.292 301 G HA3 0.714 4.674 3.960 0.000 0.000 0.292 301 G C -1.814 173.096 174.900 0.017 0.000 1.308 301 G CA -0.432 44.737 45.100 0.116 0.000 0.964 301 G HN 0.533 nan 8.290 nan 0.000 0.484 302 Q N -0.940 118.853 119.800 -0.011 0.000 2.345 302 Q HA 0.492 4.833 4.340 0.000 0.000 0.275 302 Q C -1.807 174.170 176.000 -0.037 0.000 1.063 302 Q CA -0.847 54.951 55.803 -0.009 0.000 0.819 302 Q CB 3.111 31.851 28.738 0.004 0.000 1.356 302 Q HN 0.398 nan 8.270 nan 0.000 0.418 303 L N 1.886 123.121 121.223 0.020 0.000 2.345 303 L HA 0.428 4.768 4.340 0.000 0.000 0.274 303 L C -1.416 175.533 176.870 0.131 0.000 0.999 303 L CA -0.182 54.665 54.840 0.012 0.000 0.849 303 L CB 1.076 43.166 42.059 0.051 0.000 1.220 303 L HN 0.396 nan 8.230 nan 0.000 0.422 304 K N 4.793 125.244 120.400 0.085 0.000 2.248 304 K HA 0.541 4.862 4.320 0.000 0.000 0.281 304 K C -1.057 175.627 176.600 0.140 0.000 1.054 304 K CA -0.652 55.703 56.287 0.114 0.000 0.903 304 K CB 1.804 34.343 32.500 0.065 0.000 1.077 304 K HN 0.419 nan 8.250 nan 0.000 0.474 305 V N 3.612 123.642 119.914 0.193 0.000 2.384 305 V HA 0.174 4.294 4.120 0.000 0.000 0.287 305 V C 0.166 176.340 176.094 0.133 0.000 1.020 305 V CA -0.791 61.613 62.300 0.173 0.000 0.850 305 V CB 1.219 33.175 31.823 0.223 0.000 0.987 305 V HN 0.719 nan 8.190 nan 0.000 0.436 306 E N 2.375 122.634 120.200 0.099 0.000 2.318 306 E HA 0.748 5.098 4.350 0.000 0.000 0.265 306 E C 0.432 177.075 176.600 0.071 0.000 1.069 306 E CA 0.217 56.662 56.400 0.075 0.000 0.893 306 E CB 1.933 31.670 29.700 0.061 0.000 1.076 306 E HN 0.980 nan 8.360 nan 0.000 0.414 307 G N -0.193 108.642 108.800 0.058 0.000 2.357 307 G HA2 0.327 4.287 3.960 0.000 0.000 0.289 307 G HA3 0.327 4.287 3.960 0.000 0.000 0.289 307 G C -1.750 173.177 174.900 0.046 0.000 1.302 307 G CA -0.414 44.717 45.100 0.052 0.000 0.936 307 G HN 0.615 nan 8.290 nan 0.000 0.513 308 A N -0.309 122.536 122.820 0.041 0.000 2.318 308 A HA 0.791 5.111 4.320 0.000 0.000 0.324 308 A C 0.204 177.810 177.584 0.037 0.000 1.170 308 A CA -0.234 51.824 52.037 0.035 0.000 0.810 308 A CB 0.668 19.685 19.000 0.028 0.000 1.198 308 A HN 0.764 nan 8.150 nan 0.000 0.484 309 E N 1.534 121.754 120.200 0.033 0.000 2.604 309 E HA -0.086 4.264 4.350 0.000 0.000 0.267 309 E C -0.314 176.303 176.600 0.028 0.000 0.970 309 E CA 0.496 56.914 56.400 0.031 0.000 0.956 309 E CB 0.392 30.105 29.700 0.022 0.000 0.939 309 E HN 0.503 nan 8.360 nan 0.000 0.465 310 N N 3.690 122.408 118.700 0.030 0.000 2.623 310 N HA 0.181 4.921 4.740 0.000 0.000 0.256 310 N C -2.378 173.145 175.510 0.021 0.000 1.045 310 N CA -2.054 51.011 53.050 0.026 0.000 0.863 310 N CB 1.389 39.895 38.487 0.031 0.000 1.182 310 N HN 0.107 nan 8.380 nan 0.000 0.523 311 P HA -0.025 nan 4.420 nan 0.000 0.225 311 P C 0.516 177.822 177.300 0.010 0.000 1.148 311 P CA 0.988 64.095 63.100 0.011 0.000 0.779 311 P CB 0.462 32.167 31.700 0.008 0.000 0.780 312 E N -1.093 119.114 120.200 0.013 0.000 2.418 312 E HA -0.021 4.330 4.350 0.000 0.000 0.197 312 E C 1.523 178.131 176.600 0.014 0.000 1.026 312 E CA 0.634 57.041 56.400 0.012 0.000 0.862 312 E CB -0.160 29.547 29.700 0.013 0.000 0.799 312 E HN 0.381 nan 8.360 nan 0.000 0.518 313 I N -0.613 119.967 120.570 0.017 0.000 3.616 313 I HA 0.162 4.332 4.170 0.000 0.000 0.296 313 I C 0.867 176.994 176.117 0.016 0.000 1.226 313 I CA 0.222 61.534 61.300 0.020 0.000 1.394 313 I CB 0.608 38.627 38.000 0.031 0.000 1.171 313 I HN 0.027 nan 8.210 nan 0.000 0.442 314 M N 0.000 119.608 119.600 0.013 0.000 2.572 314 M HA 0.000 4.480 4.480 0.000 0.000 0.227 314 M CA 0.000 55.303 55.300 0.005 0.000 0.988 314 M CB 0.000 32.602 32.600 0.003 0.000 1.302 314 M HN 0.000 nan 8.290 nan 0.000 0.411