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 1kbw_1_C 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 56.384 56.400 -0.027 0.000 0.976 13 E CB 0.000 29.683 29.700 -0.027 0.000 0.812 14 L N 3.053 124.261 121.223 -0.026 0.000 2.436 14 L HA 0.483 4.857 4.340 0.057 0.000 0.265 14 L C -1.688 175.176 176.870 -0.011 0.000 1.168 14 L CA -1.640 53.191 54.840 -0.015 0.000 0.815 14 L CB 0.192 42.236 42.059 -0.024 0.000 1.109 14 L HN 0.529 nan 8.230 nan 0.000 0.462 15 P HA 0.153 nan 4.420 nan 0.000 0.273 15 P C -1.180 176.122 177.300 0.003 0.000 1.250 15 P CA -0.334 62.779 63.100 0.021 0.000 0.793 15 P CB 0.718 32.472 31.700 0.090 0.000 1.011 16 V N 2.277 122.188 119.914 -0.005 0.000 2.409 16 V HA 0.376 4.530 4.120 0.057 0.000 0.290 16 V C -0.093 175.987 176.094 -0.023 0.000 1.017 16 V CA -0.282 62.002 62.300 -0.026 0.000 0.841 16 V CB 0.940 32.744 31.823 -0.032 0.000 1.003 16 V HN 0.359 nan 8.190 nan 0.000 0.426 17 I N 3.626 124.173 120.570 -0.039 0.000 2.433 17 I HA 0.438 4.642 4.170 0.057 0.000 0.292 17 I C -0.457 175.626 176.117 -0.057 0.000 1.001 17 I CA -0.696 60.580 61.300 -0.041 0.000 1.119 17 I CB 2.049 40.019 38.000 -0.049 0.000 1.289 17 I HN 0.459 nan 8.210 nan 0.000 0.438 18 D N 5.127 125.500 120.400 -0.045 0.000 2.350 18 D HA 0.329 5.003 4.640 0.057 0.000 0.249 18 D C 0.107 176.372 176.300 -0.057 0.000 1.119 18 D CA 0.051 54.022 54.000 -0.048 0.000 0.886 18 D CB 1.811 42.591 40.800 -0.033 0.000 1.195 18 D HN 0.572 nan 8.370 nan 0.000 0.437 19 A N 2.071 124.851 122.820 -0.067 0.000 2.371 19 A HA 0.361 4.715 4.320 0.057 0.000 0.257 19 A C -0.068 177.479 177.584 -0.060 0.000 1.089 19 A CA -0.519 51.472 52.037 -0.075 0.000 0.794 19 A CB 0.685 19.631 19.000 -0.090 0.000 1.029 19 A HN 0.368 nan 8.150 nan 0.000 0.488 20 V N 2.892 122.767 119.914 -0.065 0.000 2.311 20 V HA 0.436 4.590 4.120 0.057 0.000 0.275 20 V C 0.547 176.603 176.094 -0.064 0.000 1.022 20 V CA 0.046 62.314 62.300 -0.054 0.000 0.830 20 V CB 0.765 32.558 31.823 -0.050 0.000 1.012 20 V HN 1.074 nan 8.190 nan 0.000 0.452 21 T N 1.298 115.818 114.554 -0.058 0.000 2.895 21 T HA 0.782 5.166 4.350 0.057 0.000 0.283 21 T C -0.099 174.563 174.700 -0.063 0.000 1.014 21 T CA -0.582 61.477 62.100 -0.069 0.000 1.037 21 T CB 1.903 70.733 68.868 -0.064 0.000 1.006 21 T HN 0.668 nan 8.240 nan 0.000 0.468 22 T N -0.338 114.180 114.554 -0.060 0.000 2.887 22 T HA 0.489 4.874 4.350 0.057 0.000 0.288 22 T C -0.474 174.244 174.700 0.030 0.000 1.021 22 T CA -0.922 61.176 62.100 -0.003 0.000 1.000 22 T CB 1.118 70.010 68.868 0.039 0.000 1.034 22 T HN 0.705 nan 8.240 nan 0.000 0.467 23 H N 0.625 119.789 119.070 0.157 0.000 2.607 23 H HA 0.585 5.175 4.556 0.056 0.000 0.367 23 H C 0.554 176.020 175.328 0.231 0.000 1.181 23 H CA -0.011 56.145 56.048 0.181 0.000 1.402 23 H CB 1.275 31.104 29.762 0.112 0.000 1.474 23 H HN 0.997 nan 8.280 nan 0.000 0.596 24 A N 2.726 125.749 122.820 0.338 0.000 2.354 24 A HA 0.464 4.818 4.320 0.057 0.000 0.269 24 A C -1.832 175.843 177.584 0.153 0.000 1.109 24 A CA -0.605 51.543 52.037 0.186 0.000 0.800 24 A CB 0.243 19.096 19.000 -0.245 0.000 1.045 24 A HN 0.760 nan 8.150 nan 0.000 0.489 25 P HA -0.096 nan 4.420 nan 0.000 0.535 25 P C -0.387 177.147 177.300 0.390 0.000 0.627 25 P CA 0.294 63.564 63.100 0.284 0.000 2.509 25 P CB -1.031 30.814 31.700 0.243 0.000 1.141 26 E N 0.559 120.945 120.200 0.310 0.000 2.366 26 E HA 0.414 4.798 4.350 0.057 0.000 0.266 26 E C -0.228 176.484 176.600 0.186 0.000 1.051 26 E CA -0.411 56.123 56.400 0.223 0.000 0.884 26 E CB 1.154 30.950 29.700 0.160 0.000 1.006 26 E HN -0.156 nan 8.360 nan 0.000 0.417 27 V N 3.717 123.672 119.914 0.068 0.000 2.628 27 V HA 0.288 4.442 4.120 0.057 0.000 0.306 27 V C -2.178 173.871 176.094 -0.075 0.000 1.045 27 V CA -2.081 60.192 62.300 -0.045 0.000 0.905 27 V CB 1.589 33.395 31.823 -0.029 0.000 0.997 27 V HN 0.600 nan 8.190 nan 0.000 0.436 28 P HA 0.254 nan 4.420 nan 0.000 0.271 28 P C -2.651 174.591 177.300 -0.096 0.000 1.233 28 P CA -1.055 61.983 63.100 -0.104 0.000 0.789 28 P CB -0.194 31.427 31.700 -0.131 0.000 0.951 29 P HA 0.063 nan 4.420 nan 0.000 0.267 29 P C -0.549 176.704 177.300 -0.078 0.000 1.200 29 P CA 0.242 63.303 63.100 -0.066 0.000 0.772 29 P CB 0.192 31.860 31.700 -0.054 0.000 0.855 30 A N 3.674 126.455 122.820 -0.065 0.000 2.483 30 A HA 0.163 4.518 4.320 0.057 0.000 0.238 30 A C 0.400 177.940 177.584 -0.073 0.000 1.070 30 A CA -0.183 51.814 52.037 -0.066 0.000 0.770 30 A CB -0.412 18.560 19.000 -0.046 0.000 1.008 30 A HN 0.442 nan 8.150 nan 0.000 0.497 31 I N 1.805 122.324 120.570 -0.084 0.000 2.578 31 I HA 0.099 4.303 4.170 0.057 0.000 0.286 31 I C 1.043 177.105 176.117 -0.091 0.000 1.126 31 I CA 1.063 62.303 61.300 -0.101 0.000 1.380 31 I CB -0.539 37.391 38.000 -0.116 0.000 1.408 31 I HN 0.780 nan 8.210 nan 0.000 0.532 32 D N 7.884 128.230 120.400 -0.090 0.000 3.163 32 D HA 0.439 5.113 4.640 0.057 0.000 0.284 32 D C 0.487 176.734 176.300 -0.088 0.000 1.368 32 D CA -0.593 53.365 54.000 -0.070 0.000 0.895 32 D CB 0.155 40.929 40.800 -0.044 0.000 1.061 32 D HN 0.629 nan 8.370 nan 0.000 0.496 33 R N -0.281 120.126 120.500 -0.155 0.000 2.668 33 R HA 0.552 4.926 4.340 0.057 0.000 0.272 33 R C -1.593 174.554 176.300 -0.255 0.000 1.019 33 R CA -0.841 55.098 56.100 -0.268 0.000 0.894 33 R CB 1.450 31.385 30.300 -0.607 0.000 1.228 33 R HN 0.041 nan 8.270 nan 0.000 0.460 34 D N 1.361 121.674 120.400 -0.146 0.000 2.788 34 D HA 0.125 4.800 4.640 0.057 0.000 0.289 34 D C -0.778 175.553 176.300 0.051 0.000 1.340 34 D CA -0.282 53.693 54.000 -0.043 0.000 0.831 34 D CB -0.067 40.752 40.800 0.031 0.000 1.103 34 D HN 0.567 nan 8.370 nan 0.000 0.476 35 Y N -2.922 117.359 120.300 -0.032 0.000 2.544 35 Y HA 0.708 5.293 4.550 0.058 0.000 0.342 35 Y C -3.115 172.757 175.900 -0.046 0.000 1.062 35 Y CA -2.800 55.278 58.100 -0.036 0.000 1.023 35 Y CB 0.308 38.748 38.460 -0.034 0.000 1.308 35 Y HN -0.337 nan 8.280 nan 0.000 0.457 36 P HA 0.529 nan 4.420 nan 0.000 0.272 36 P C -0.933 176.389 177.300 0.037 0.000 1.223 36 P CA 0.116 63.212 63.100 -0.006 0.000 0.784 36 P CB 1.030 32.731 31.700 0.002 0.000 0.923 37 A N 1.129 123.918 122.820 -0.052 0.000 2.602 37 A HA 0.598 4.952 4.320 0.057 0.000 0.290 37 A C -1.256 176.269 177.584 -0.098 0.000 1.114 37 A CA -0.717 51.299 52.037 -0.036 0.000 0.683 37 A CB 1.244 20.215 19.000 -0.050 0.000 1.281 37 A HN 0.443 nan 8.150 nan 0.000 0.416 38 K N 1.267 121.613 120.400 -0.090 0.000 2.264 38 K HA 0.566 4.920 4.320 0.057 0.000 0.277 38 K C -1.419 175.097 176.600 -0.140 0.000 1.067 38 K CA -0.289 55.917 56.287 -0.135 0.000 0.900 38 K CB 0.868 33.302 32.500 -0.110 0.000 1.124 38 K HN 0.415 nan 8.250 nan 0.000 0.469 39 V N 5.895 125.694 119.914 -0.191 0.000 2.333 39 V HA 0.297 4.452 4.120 0.057 0.000 0.274 39 V C 0.048 176.036 176.094 -0.178 0.000 1.028 39 V CA -0.769 61.425 62.300 -0.176 0.000 0.851 39 V CB 0.874 32.577 31.823 -0.201 0.000 1.000 39 V HN 0.746 nan 8.190 nan 0.000 0.456 40 R N 3.567 123.993 120.500 -0.123 0.000 2.267 40 R HA 0.558 4.932 4.340 0.057 0.000 0.319 40 R C -0.861 175.390 176.300 -0.082 0.000 1.067 40 R CA -0.235 55.806 56.100 -0.099 0.000 0.936 40 R CB 1.235 31.496 30.300 -0.064 0.000 1.006 40 R HN 0.540 nan 8.270 nan 0.000 0.452 41 V N 3.867 123.737 119.914 -0.073 0.000 2.495 41 V HA 0.314 4.468 4.120 0.057 0.000 0.298 41 V C -0.162 175.937 176.094 0.008 0.000 1.031 41 V CA -0.878 61.397 62.300 -0.041 0.000 0.871 41 V CB 1.929 33.721 31.823 -0.051 0.000 0.988 41 V HN 0.656 nan 8.190 nan 0.000 0.432 42 K N 5.203 125.608 120.400 0.007 0.000 2.307 42 K HA 0.728 5.083 4.320 0.057 0.000 0.263 42 K C -0.988 175.621 176.600 0.015 0.000 0.973 42 K CA -0.365 55.935 56.287 0.021 0.000 0.846 42 K CB 1.715 34.219 32.500 0.007 0.000 1.100 42 K HN 0.584 nan 8.250 nan 0.000 0.438 43 M N 2.104 121.713 119.600 0.014 0.000 2.464 43 M HA 0.299 4.813 4.480 0.057 0.000 0.308 43 M C -0.913 175.273 176.300 -0.189 0.000 1.127 43 M CA -0.636 54.642 55.300 -0.037 0.000 0.913 43 M CB 2.512 35.123 32.600 0.019 0.000 1.689 43 M HN 0.556 nan 8.290 nan 0.000 0.445 44 E N 1.827 121.942 120.200 -0.141 0.000 2.272 44 E HA 0.477 4.861 4.350 0.057 0.000 0.269 44 E C -1.246 175.252 176.600 -0.170 0.000 0.877 44 E CA -0.579 55.698 56.400 -0.206 0.000 0.755 44 E CB 1.977 31.622 29.700 -0.092 0.000 1.192 44 E HN 0.693 nan 8.360 nan 0.000 0.422 45 T N 0.706 115.090 114.554 -0.282 0.000 2.749 45 T HA 0.508 4.892 4.350 0.057 0.000 0.287 45 T C -0.470 174.112 174.700 -0.197 0.000 0.970 45 T CA -0.763 61.173 62.100 -0.274 0.000 0.980 45 T CB 1.246 69.879 68.868 -0.391 0.000 0.924 45 T HN 0.225 nan 8.240 nan 0.000 0.456 46 V N 2.503 122.322 119.914 -0.159 0.000 2.709 46 V HA 0.557 4.711 4.120 0.057 0.000 0.308 46 V C -1.003 175.057 176.094 -0.056 0.000 1.062 46 V CA -0.825 61.424 62.300 -0.086 0.000 0.901 46 V CB 1.962 33.765 31.823 -0.033 0.000 1.003 46 V HN 1.017 nan 8.190 nan 0.000 0.425 47 E N 5.522 125.705 120.200 -0.028 0.000 2.197 47 E HA 0.634 5.018 4.350 0.057 0.000 0.281 47 E C -1.000 175.662 176.600 0.103 0.000 0.995 47 E CA -0.600 55.844 56.400 0.074 0.000 0.808 47 E CB 1.483 31.188 29.700 0.009 0.000 1.093 47 E HN 0.760 nan 8.360 nan 0.000 0.394 48 K N 0.197 120.697 120.400 0.167 0.000 2.551 48 K HA 0.432 4.786 4.320 0.057 0.000 0.269 48 K C -1.135 175.578 176.600 0.188 0.000 0.949 48 K CA -0.912 55.455 56.287 0.133 0.000 0.849 48 K CB 1.469 34.021 32.500 0.088 0.000 1.411 48 K HN 0.126 nan 8.250 nan 0.000 0.432 49 T N 2.970 117.605 114.554 0.135 0.000 2.806 49 T HA 0.475 4.859 4.350 0.057 0.000 0.290 49 T C -0.253 174.552 174.700 0.174 0.000 0.966 49 T CA -0.376 61.813 62.100 0.150 0.000 1.060 49 T CB 0.218 69.131 68.868 0.074 0.000 0.927 49 T HN 0.462 nan 8.240 nan 0.000 0.485 50 M N 1.613 121.392 119.600 0.299 0.000 2.704 50 M HA 0.458 4.972 4.480 0.057 0.000 0.284 50 M C -0.415 176.040 176.300 0.258 0.000 1.275 50 M CA -1.081 54.351 55.300 0.220 0.000 0.811 50 M CB 2.354 35.039 32.600 0.141 0.000 1.741 50 M HN 0.301 nan 8.290 nan 0.000 0.458 51 K N 1.101 121.566 120.400 0.109 0.000 2.312 51 K HA 0.208 4.563 4.320 0.057 0.000 0.287 51 K C 0.390 177.087 176.600 0.162 0.000 1.062 51 K CA -0.188 56.144 56.287 0.075 0.000 0.934 51 K CB 1.006 33.489 32.500 -0.028 0.000 1.027 51 K HN 0.586 nan 8.250 nan 0.000 0.478 52 M N 2.794 122.446 119.600 0.087 0.000 2.325 52 M HA 0.126 4.640 4.480 0.057 0.000 0.265 52 M C -0.321 175.899 176.300 -0.135 0.000 1.094 52 M CA 1.418 56.672 55.300 -0.077 0.000 1.161 52 M CB 0.179 32.490 32.600 -0.482 0.000 1.358 52 M HN 0.663 nan 8.290 nan 0.000 0.446 53 D N -1.155 119.193 120.400 -0.086 0.000 2.677 53 D HA 0.162 4.837 4.640 0.057 0.000 0.298 53 D C -1.668 174.641 176.300 0.014 0.000 1.250 53 D CA -0.473 53.524 54.000 -0.005 0.000 0.888 53 D CB 0.950 41.802 40.800 0.086 0.000 1.397 53 D HN 0.072 nan 8.370 nan 0.000 0.461 54 D N -0.221 120.197 120.400 0.030 0.000 2.472 54 D HA 0.294 4.968 4.640 0.057 0.000 0.248 54 D C 1.095 177.413 176.300 0.028 0.000 1.174 54 D CA 1.806 55.819 54.000 0.022 0.000 0.883 54 D CB 0.401 41.215 40.800 0.024 0.000 1.149 54 D HN 0.652 nan 8.370 nan 0.000 0.488 55 G N 2.654 111.465 108.800 0.020 0.000 2.196 55 G HA2 -0.247 3.747 3.960 0.057 0.000 0.268 55 G HA3 -0.247 3.747 3.960 0.057 0.000 0.268 55 G C 0.268 175.187 174.900 0.031 0.000 0.975 55 G CA 0.514 45.628 45.100 0.024 0.000 0.648 55 G HN 0.541 nan 8.290 nan 0.000 0.538 56 V N 0.999 120.929 119.914 0.028 0.000 2.409 56 V HA 0.550 4.704 4.120 0.057 0.000 0.291 56 V C 0.082 176.183 176.094 0.011 0.000 1.020 56 V CA -0.819 61.495 62.300 0.023 0.000 0.848 56 V CB 1.634 33.470 31.823 0.022 0.000 0.990 56 V HN 0.389 nan 8.190 nan 0.000 0.430 57 E N 3.372 123.591 120.200 0.032 0.000 2.221 57 E HA 0.631 5.015 4.350 0.057 0.000 0.268 57 E C -1.706 174.940 176.600 0.077 0.000 0.933 57 E CA -0.776 55.661 56.400 0.060 0.000 0.809 57 E CB 2.938 32.667 29.700 0.048 0.000 1.190 57 E HN 0.616 nan 8.360 nan 0.000 0.406 58 Y N 0.521 120.762 120.300 -0.099 0.000 2.534 58 Y HA 0.349 4.934 4.550 0.059 0.000 0.345 58 Y C -1.048 174.731 175.900 -0.202 0.000 1.031 58 Y CA -1.176 56.760 58.100 -0.274 0.000 1.022 58 Y CB 1.683 39.745 38.460 -0.663 0.000 1.292 58 Y HN 0.364 nan 8.280 nan 0.000 0.459 59 R N 4.415 124.474 120.500 -0.735 0.000 2.593 59 R HA 0.299 4.673 4.340 0.057 0.000 0.282 59 R C -1.970 174.106 176.300 -0.373 0.000 1.300 59 R CA -0.157 55.720 56.100 -0.371 0.000 1.221 59 R CB -0.947 29.175 30.300 -0.296 0.000 1.157 59 R HN 0.543 nan 8.270 nan 0.000 0.555 60 Y N 2.174 122.496 120.300 0.038 0.000 2.336 60 Y HA 0.214 4.797 4.550 0.055 0.000 0.331 60 Y C 0.050 176.098 175.900 0.247 0.000 1.211 60 Y CA 0.043 58.241 58.100 0.162 0.000 1.346 60 Y CB 0.696 39.267 38.460 0.186 0.000 1.271 60 Y HN 0.355 nan 8.280 nan 0.000 0.538 61 W N 2.706 124.066 121.300 0.100 0.000 2.361 61 W HA 0.446 5.140 4.660 0.057 0.000 0.314 61 W C -0.226 176.189 176.519 -0.174 0.000 1.041 61 W CA -1.488 55.801 57.345 -0.094 0.000 1.241 61 W CB 1.176 30.548 29.460 -0.147 0.000 1.279 61 W HN 0.478 nan 8.180 nan 0.000 0.436 62 T N -0.479 114.059 114.554 -0.025 0.000 2.926 62 T HA 0.735 5.119 4.350 0.057 0.000 0.289 62 T C -1.116 173.450 174.700 -0.224 0.000 1.054 62 T CA -0.626 61.410 62.100 -0.105 0.000 1.015 62 T CB 1.745 70.625 68.868 0.020 0.000 1.167 62 T HN -0.056 nan 8.240 nan 0.000 0.526 63 F N 1.871 121.848 119.950 0.045 0.000 2.332 63 F HA 0.373 4.932 4.527 0.055 0.000 0.368 63 F C 0.634 176.489 175.800 0.092 0.000 1.110 63 F CA -0.864 57.178 58.000 0.070 0.000 1.087 63 F CB 0.247 39.376 39.000 0.215 0.000 1.235 63 F HN 0.773 nan 8.300 nan 0.000 0.470 64 D N 2.431 122.962 120.400 0.219 0.000 2.907 64 D HA -0.191 4.483 4.640 0.057 0.000 0.226 64 D C 1.286 177.736 176.300 0.249 0.000 1.141 64 D CA 1.158 55.281 54.000 0.206 0.000 0.779 64 D CB -1.154 39.767 40.800 0.202 0.000 1.095 64 D HN 1.010 nan 8.370 nan 0.000 0.430 65 G N -0.465 108.417 108.800 0.137 0.000 2.195 65 G HA2 -0.259 3.735 3.960 0.057 0.000 0.246 65 G HA3 -0.259 3.735 3.960 0.057 0.000 0.246 65 G C -0.029 174.886 174.900 0.025 0.000 0.984 65 G CA 0.614 45.755 45.100 0.068 0.000 0.633 65 G HN 0.591 nan 8.290 nan 0.000 0.525 66 D N -1.690 118.758 120.400 0.081 0.000 2.713 66 D HA 0.557 5.231 4.640 0.057 0.000 0.306 66 D C -0.895 175.415 176.300 0.017 0.000 1.299 66 D CA -0.012 53.993 54.000 0.008 0.000 0.823 66 D CB 1.614 42.419 40.800 0.008 0.000 1.353 66 D HN 0.422 nan 8.370 nan 0.000 0.447 67 V N 2.715 122.578 119.914 -0.084 0.000 2.448 67 V HA 0.499 4.653 4.120 0.057 0.000 0.295 67 V C -1.933 174.127 176.094 -0.056 0.000 1.025 67 V CA -1.198 61.037 62.300 -0.108 0.000 0.859 67 V CB 1.679 33.392 31.823 -0.184 0.000 0.988 67 V HN 0.397 nan 8.190 nan 0.000 0.431 68 P HA 0.301 nan 4.420 nan 0.000 0.293 68 P C 0.258 177.645 177.300 0.146 0.000 1.304 68 P CA -0.093 63.014 63.100 0.011 0.000 0.767 68 P CB 1.056 32.768 31.700 0.021 0.000 1.247 69 G N -0.019 108.932 108.800 0.251 0.000 2.653 69 G HA2 0.169 4.163 3.960 0.057 0.000 0.265 69 G HA3 0.169 4.163 3.960 0.057 0.000 0.265 69 G C -0.148 174.984 174.900 0.387 0.000 1.237 69 G CA -0.664 44.672 45.100 0.394 0.000 0.946 69 G HN 0.399 nan 8.290 nan 0.000 0.522 70 R N -0.614 120.045 120.500 0.265 0.000 2.491 70 R HA 0.170 4.544 4.340 0.057 0.000 0.283 70 R C 0.611 177.023 176.300 0.187 0.000 1.072 70 R CA -0.192 55.985 56.100 0.128 0.000 1.048 70 R CB 0.775 31.014 30.300 -0.101 0.000 0.983 70 R HN 0.531 nan 8.270 nan 0.000 0.450 71 M N 3.791 123.384 119.600 -0.012 0.000 2.217 71 M HA 0.214 4.728 4.480 0.057 0.000 0.354 71 M C -0.908 175.300 176.300 -0.153 0.000 1.225 71 M CA 0.293 55.390 55.300 -0.338 0.000 1.137 71 M CB 0.531 32.546 32.600 -0.974 0.000 1.576 71 M HN 0.492 nan 8.290 nan 0.000 0.461 72 I N 4.657 125.181 120.570 -0.076 0.000 2.441 72 I HA 0.462 4.666 4.170 0.057 0.000 0.295 72 I C -0.318 175.727 176.117 -0.120 0.000 0.994 72 I CA -0.621 60.640 61.300 -0.065 0.000 1.144 72 I CB 1.813 39.817 38.000 0.007 0.000 1.314 72 I HN 0.674 nan 8.210 nan 0.000 0.445 73 R N 6.218 126.634 120.500 -0.140 0.000 2.435 73 R HA 0.705 5.079 4.340 0.057 0.000 0.308 73 R C -1.289 174.930 176.300 -0.136 0.000 0.975 73 R CA -0.458 55.546 56.100 -0.160 0.000 0.867 73 R CB 1.500 31.683 30.300 -0.193 0.000 1.171 73 R HN 0.590 nan 8.270 nan 0.000 0.470 74 V N 0.451 120.292 119.914 -0.121 0.000 3.119 74 V HA 0.704 4.858 4.120 0.057 0.000 0.311 74 V C -0.902 175.125 176.094 -0.112 0.000 1.259 74 V CA -1.271 60.950 62.300 -0.132 0.000 1.067 74 V CB 1.878 33.604 31.823 -0.161 0.000 1.123 74 V HN 0.754 nan 8.190 nan 0.000 0.463 75 R N 0.422 120.848 120.500 -0.124 0.000 2.589 75 R HA 0.413 4.787 4.340 0.057 0.000 0.293 75 R C -0.026 176.224 176.300 -0.084 0.000 0.963 75 R CA -0.499 55.540 56.100 -0.101 0.000 0.905 75 R CB 1.570 31.792 30.300 -0.130 0.000 1.144 75 R HN 1.026 nan 8.270 nan 0.000 0.459 76 E N 2.255 122.428 120.200 -0.046 0.000 2.652 76 E HA -0.050 4.334 4.350 0.057 0.000 0.255 76 E C 0.275 176.846 176.600 -0.048 0.000 0.952 76 E CA 1.584 57.968 56.400 -0.026 0.000 0.947 76 E CB 0.203 29.904 29.700 0.002 0.000 0.912 76 E HN 0.877 nan 8.360 nan 0.000 0.489 77 G N 4.074 112.840 108.800 -0.057 0.000 2.232 77 G HA2 -0.210 3.784 3.960 0.057 0.000 0.226 77 G HA3 -0.210 3.784 3.960 0.057 0.000 0.226 77 G C -0.102 174.737 174.900 -0.101 0.000 0.996 77 G CA 0.072 45.134 45.100 -0.064 0.000 0.626 77 G HN 0.644 nan 8.290 nan 0.000 0.509 78 D N 1.090 121.409 120.400 -0.136 0.000 2.368 78 D HA 0.515 5.189 4.640 0.057 0.000 0.240 78 D C 0.414 176.559 176.300 -0.258 0.000 1.169 78 D CA 0.729 54.619 54.000 -0.184 0.000 0.906 78 D CB 0.855 41.530 40.800 -0.208 0.000 1.187 78 D HN 0.066 nan 8.370 nan 0.000 0.435 79 T N 0.753 115.141 114.554 -0.277 0.000 2.758 79 T HA 0.374 4.759 4.350 0.057 0.000 0.285 79 T C -0.261 174.149 174.700 -0.482 0.000 0.981 79 T CA -0.601 61.279 62.100 -0.367 0.000 0.965 79 T CB 0.958 69.673 68.868 -0.255 0.000 0.927 79 T HN -0.041 nan 8.240 nan 0.000 0.448 80 V N 4.261 123.692 119.914 -0.804 0.000 2.333 80 V HA 0.332 4.486 4.120 0.057 0.000 0.274 80 V C 0.365 176.029 176.094 -0.716 0.000 1.028 80 V CA -0.715 61.082 62.300 -0.839 0.000 0.851 80 V CB 1.067 32.105 31.823 -1.307 0.000 1.000 80 V HN 0.836 nan 8.190 nan 0.000 0.456 81 E N 4.610 124.557 120.200 -0.422 0.000 2.109 81 E HA 0.489 4.873 4.350 0.057 0.000 0.278 81 E C -1.329 175.165 176.600 -0.177 0.000 0.954 81 E CA -0.454 55.766 56.400 -0.300 0.000 0.779 81 E CB 1.618 31.204 29.700 -0.190 0.000 1.093 81 E HN 0.491 nan 8.360 nan 0.000 0.401 82 V N 4.957 124.812 119.914 -0.098 0.000 2.398 82 V HA 0.197 4.351 4.120 0.057 0.000 0.286 82 V C -0.043 176.184 176.094 0.222 0.000 1.026 82 V CA -0.594 61.780 62.300 0.123 0.000 0.868 82 V CB 1.405 33.441 31.823 0.356 0.000 0.982 82 V HN 0.727 nan 8.190 nan 0.000 0.443 83 E N 4.465 124.770 120.200 0.176 0.000 2.055 83 E HA 0.316 4.701 4.350 0.057 0.000 0.274 83 E C -1.538 175.199 176.600 0.229 0.000 0.949 83 E CA -0.546 55.958 56.400 0.174 0.000 0.775 83 E CB 0.723 30.476 29.700 0.089 0.000 1.097 83 E HN 0.554 nan 8.360 nan 0.000 0.404 84 F N 3.381 123.406 119.950 0.126 0.000 2.385 84 F HA 0.325 4.886 4.527 0.056 0.000 0.360 84 F C -0.693 175.159 175.800 0.086 0.000 1.122 84 F CA -0.311 57.761 58.000 0.120 0.000 1.090 84 F CB 1.235 40.320 39.000 0.141 0.000 1.150 84 F HN 0.198 nan 8.300 nan 0.000 0.472 85 S N 4.820 120.369 115.700 -0.252 0.000 2.473 85 S HA 0.280 4.784 4.470 0.057 0.000 0.307 85 S C -0.889 173.563 174.600 -0.247 0.000 1.094 85 S CA -0.799 57.313 58.200 -0.147 0.000 1.070 85 S CB 1.143 64.294 63.200 -0.083 0.000 1.019 85 S HN 0.601 nan 8.310 nan 0.000 0.480 86 N N 2.641 121.283 118.700 -0.097 0.000 2.457 86 N HA 0.164 4.939 4.740 0.057 0.000 0.250 86 N C -0.378 175.099 175.510 -0.055 0.000 0.982 86 N CA -0.476 52.532 53.050 -0.070 0.000 0.941 86 N CB 0.304 38.797 38.487 0.009 0.000 1.120 86 N HN 0.670 nan 8.380 nan 0.000 0.505 87 N N 3.754 122.415 118.700 -0.066 0.000 2.294 87 N HA -0.036 4.738 4.740 0.057 0.000 0.248 87 N C -1.569 173.919 175.510 -0.038 0.000 1.242 87 N CA -0.811 52.210 53.050 -0.047 0.000 0.848 87 N CB 0.842 39.301 38.487 -0.046 0.000 1.084 87 N HN 0.418 nan 8.380 nan 0.000 0.457 88 P HA -0.173 nan 4.420 nan 0.000 0.217 88 P C 0.619 177.901 177.300 -0.030 0.000 1.148 88 P CA 1.273 64.358 63.100 -0.025 0.000 0.828 88 P CB 0.092 31.782 31.700 -0.017 0.000 0.783 89 S N -2.931 112.751 115.700 -0.029 0.000 2.562 89 S HA 0.095 4.599 4.470 0.057 0.000 0.221 89 S C 0.985 175.558 174.600 -0.045 0.000 0.975 89 S CA -0.187 57.996 58.200 -0.029 0.000 0.918 89 S CB -0.851 62.338 63.200 -0.018 0.000 0.772 89 S HN -0.066 nan 8.310 nan 0.000 0.531 90 S N 2.653 118.316 115.700 -0.062 0.000 2.568 90 S HA 0.218 4.722 4.470 0.057 0.000 0.282 90 S C 1.412 175.932 174.600 -0.133 0.000 1.338 90 S CA 0.312 58.451 58.200 -0.103 0.000 1.045 90 S CB 1.018 64.168 63.200 -0.084 0.000 0.873 90 S HN 0.712 nan 8.310 nan 0.000 0.516 91 T N -1.765 112.676 114.554 -0.190 0.000 3.060 91 T HA 0.317 4.701 4.350 0.057 0.000 0.249 91 T C 0.383 174.944 174.700 -0.230 0.000 1.079 91 T CA 0.178 62.181 62.100 -0.163 0.000 1.013 91 T CB -0.504 68.303 68.868 -0.102 0.000 0.975 91 T HN 0.553 nan 8.240 nan 0.000 0.518 92 V N -3.342 116.333 119.914 -0.398 0.000 3.206 92 V HA 0.768 4.922 4.120 0.057 0.000 0.305 92 V C -3.381 172.349 176.094 -0.607 0.000 1.257 92 V CA -3.110 58.921 62.300 -0.449 0.000 1.057 92 V CB 1.648 33.151 31.823 -0.534 0.000 1.075 92 V HN -0.192 nan 8.190 nan 0.000 0.443 93 P HA 0.478 nan 4.420 nan 0.000 0.274 93 P C -1.132 175.692 177.300 -0.793 0.000 1.246 93 P CA 0.193 62.905 63.100 -0.647 0.000 0.795 93 P CB 0.242 31.436 31.700 -0.844 0.000 1.006 94 H N 0.447 119.318 119.070 -0.332 0.000 3.012 94 H HA 0.432 5.022 4.556 0.056 0.000 0.367 94 H C -0.223 175.063 175.328 -0.069 0.000 1.211 94 H CA -0.343 55.634 56.048 -0.118 0.000 1.139 94 H CB 2.091 31.874 29.762 0.036 0.000 1.838 94 H HN 0.539 nan 8.280 nan 0.000 0.550 95 N N -0.145 118.597 118.700 0.070 0.000 3.439 95 N HA 0.480 5.254 4.740 0.057 0.000 0.313 95 N C -1.594 173.770 175.510 -0.243 0.000 1.598 95 N CA -0.717 52.137 53.050 -0.327 0.000 0.830 95 N CB 1.902 40.240 38.487 -0.248 0.000 1.849 95 N HN 0.331 nan 8.380 nan 0.000 0.598 96 V N -0.440 119.176 119.914 -0.496 0.000 2.777 96 V HA 0.493 4.647 4.120 0.057 0.000 0.306 96 V C -1.915 173.893 176.094 -0.475 0.000 1.112 96 V CA -0.596 61.464 62.300 -0.399 0.000 0.917 96 V CB 1.728 33.161 31.823 -0.650 0.000 1.018 96 V HN 0.924 nan 8.190 nan 0.000 0.426 97 D N 5.792 125.916 120.400 -0.460 0.000 2.440 97 D HA 0.394 5.068 4.640 0.057 0.000 0.239 97 D C -1.115 174.942 176.300 -0.405 0.000 1.084 97 D CA -0.166 53.606 54.000 -0.380 0.000 0.843 97 D CB 0.876 41.445 40.800 -0.384 0.000 1.097 97 D HN 0.295 nan 8.370 nan 0.000 0.531 98 F N 2.608 122.448 119.950 -0.183 0.000 2.405 98 F HA 0.266 4.826 4.527 0.056 0.000 0.355 98 F C 1.853 177.626 175.800 -0.045 0.000 1.121 98 F CA -0.542 57.373 58.000 -0.142 0.000 1.112 98 F CB 1.181 39.943 39.000 -0.397 0.000 1.126 98 F HN 0.502 nan 8.300 nan 0.000 0.481 99 H N 1.832 120.967 119.070 0.108 0.000 2.545 99 H HA -0.037 4.551 4.556 0.052 0.000 0.282 99 H C 1.709 176.928 175.328 -0.181 0.000 1.020 99 H CA 0.487 56.582 56.048 0.078 0.000 1.243 99 H CB 0.477 30.405 29.762 0.276 0.000 1.377 99 H HN 0.755 nan 8.280 nan 0.000 0.581 100 A N 0.850 123.566 122.820 -0.174 0.000 2.178 100 A HA 0.355 4.709 4.320 0.057 0.000 0.211 100 A C 1.260 178.619 177.584 -0.375 0.000 1.157 100 A CA 0.295 51.938 52.037 -0.657 0.000 0.780 100 A CB 0.164 18.997 19.000 -0.279 0.000 0.828 100 A HN 0.273 nan 8.150 nan 0.000 0.476 101 A N -0.157 122.427 122.820 -0.394 0.000 2.306 101 A HA 0.583 4.937 4.320 0.057 0.000 0.314 101 A C -0.030 177.450 177.584 -0.174 0.000 1.164 101 A CA -0.175 51.594 52.037 -0.445 0.000 0.822 101 A CB 0.251 18.688 19.000 -0.938 0.000 1.130 101 A HN 0.125 nan 8.150 nan 0.000 0.496 102 T N 1.533 116.047 114.554 -0.068 0.000 2.743 102 T HA 0.677 5.061 4.350 0.057 0.000 0.292 102 T C 0.296 174.999 174.700 0.004 0.000 0.972 102 T CA 0.612 62.695 62.100 -0.027 0.000 0.967 102 T CB 0.831 69.695 68.868 -0.006 0.000 0.926 102 T HN 1.866 nan 8.240 nan 0.000 0.459 103 G N 2.208 111.008 108.800 -0.001 0.000 2.351 103 G HA2 0.235 4.230 3.960 0.057 0.000 0.353 103 G HA3 0.235 4.230 3.960 0.057 0.000 0.353 103 G C -1.021 173.883 174.900 0.006 0.000 1.358 103 G CA -1.243 43.868 45.100 0.017 0.000 0.995 103 G HN 0.591 nan 8.290 nan 0.000 0.611 104 Q N 0.230 120.034 119.800 0.007 0.000 3.359 104 Q HA 0.334 4.708 4.340 0.057 0.000 0.378 104 Q C 1.692 177.673 176.000 -0.031 0.000 1.043 104 Q CA 2.568 58.364 55.803 -0.012 0.000 1.248 104 Q CB -0.502 28.227 28.738 -0.014 0.000 0.987 104 Q HN 2.555 nan 8.270 nan 0.000 0.436 105 G N 3.278 112.059 108.800 -0.031 0.000 2.309 105 G HA2 -0.254 3.740 3.960 0.057 0.000 0.286 105 G HA3 -0.254 3.740 3.960 0.057 0.000 0.286 105 G C 0.886 175.752 174.900 -0.057 0.000 1.002 105 G CA 0.834 45.910 45.100 -0.039 0.000 0.786 105 G HN 1.961 nan 8.290 nan 0.000 0.511 106 G N -1.677 107.097 108.800 -0.044 0.000 2.225 106 G HA2 0.228 4.222 3.960 0.057 0.000 0.267 106 G HA3 0.228 4.222 3.960 0.057 0.000 0.267 106 G C 1.842 176.720 174.900 -0.037 0.000 1.024 106 G CA 0.876 45.949 45.100 -0.046 0.000 0.784 106 G HN 2.594 nan 8.290 nan 0.000 0.507 107 G N -2.020 106.724 108.800 -0.093 0.000 2.195 107 G HA2 0.144 4.138 3.960 0.057 0.000 0.224 107 G HA3 0.144 4.138 3.960 0.057 0.000 0.224 107 G C 1.589 176.187 174.900 -0.503 0.000 0.990 107 G CA 1.149 46.026 45.100 -0.371 0.000 0.639 107 G HN 1.957 nan 8.290 nan 0.000 0.514 108 A N 0.670 123.323 122.820 -0.279 0.000 1.908 108 A HA 0.318 4.672 4.320 0.057 0.000 0.218 108 A C 2.835 180.316 177.584 -0.172 0.000 1.181 108 A CA 3.105 55.009 52.037 -0.221 0.000 0.627 108 A CB -0.926 18.006 19.000 -0.113 0.000 0.818 108 A HN 1.814 nan 8.150 nan 0.000 0.445 109 A N -0.294 122.435 122.820 -0.151 0.000 1.877 109 A HA 0.190 4.544 4.320 0.057 0.000 0.216 109 A C 2.471 179.981 177.584 -0.124 0.000 1.186 109 A CA 2.066 54.037 52.037 -0.110 0.000 0.620 109 A CB -1.024 17.920 19.000 -0.093 0.000 0.822 109 A HN 1.148 nan 8.150 nan 0.000 0.443 110 A N -0.615 122.069 122.820 -0.227 0.000 2.121 110 A HA 0.046 4.400 4.320 0.057 0.000 0.218 110 A C 1.993 179.403 177.584 -0.291 0.000 1.154 110 A CA 1.991 53.888 52.037 -0.234 0.000 0.679 110 A CB -0.832 18.007 19.000 -0.269 0.000 0.795 110 A HN 0.779 nan 8.150 nan 0.000 0.458 111 T N -4.518 109.786 114.554 -0.417 0.000 3.134 111 T HA 0.296 4.681 4.350 0.057 0.000 0.260 111 T C 0.144 174.685 174.700 -0.266 0.000 1.027 111 T CA -0.502 61.339 62.100 -0.432 0.000 0.913 111 T CB -0.663 67.711 68.868 -0.823 0.000 1.046 111 T HN 0.165 nan 8.240 nan 0.000 0.553 112 F N 3.896 123.714 119.950 -0.220 0.000 2.518 112 F HA 0.342 4.903 4.527 0.056 0.000 0.375 112 F C -0.287 175.497 175.800 -0.027 0.000 1.097 112 F CA 0.322 58.249 58.000 -0.121 0.000 1.108 112 F CB 0.011 38.949 39.000 -0.104 0.000 1.078 112 F HN 0.030 nan 8.300 nan 0.000 0.564 113 T N 6.758 121.136 114.554 -0.293 0.000 2.847 113 T HA 0.652 5.036 4.350 0.057 0.000 0.291 113 T C 0.015 174.583 174.700 -0.219 0.000 0.998 113 T CA -0.542 61.507 62.100 -0.086 0.000 0.967 113 T CB 1.130 70.124 68.868 0.210 0.000 0.954 113 T HN 0.749 nan 8.240 nan 0.000 0.441 114 A N 4.940 127.669 122.820 -0.150 0.000 2.346 114 A HA 0.631 4.985 4.320 0.057 0.000 0.252 114 A C -2.391 175.142 177.584 -0.085 0.000 1.089 114 A CA -1.437 50.516 52.037 -0.139 0.000 0.797 114 A CB -0.384 18.596 19.000 -0.034 0.000 1.047 114 A HN 0.484 nan 8.150 nan 0.000 0.494 115 P HA 0.244 nan 4.420 nan 0.000 0.266 115 P C 0.933 178.212 177.300 -0.034 0.000 1.195 115 P CA 1.877 64.938 63.100 -0.065 0.000 0.768 115 P CB 0.529 32.182 31.700 -0.078 0.000 0.838 116 G N 0.971 109.756 108.800 -0.025 0.000 2.168 116 G HA2 -0.280 3.714 3.960 0.057 0.000 0.263 116 G HA3 -0.280 3.714 3.960 0.057 0.000 0.263 116 G C 0.328 175.228 174.900 0.000 0.000 0.977 116 G CA 0.060 45.152 45.100 -0.013 0.000 0.659 116 G HN 0.738 nan 8.290 nan 0.000 0.533 117 R N -0.190 120.314 120.500 0.006 0.000 2.873 117 R HA 0.707 5.082 4.340 0.057 0.000 0.264 117 R C -1.040 175.288 176.300 0.047 0.000 1.026 117 R CA -0.103 56.013 56.100 0.028 0.000 1.002 117 R CB 1.359 31.680 30.300 0.036 0.000 1.174 117 R HN 0.086 nan 8.270 nan 0.000 0.488 118 T N 1.030 115.624 114.554 0.067 0.000 2.861 118 T HA 0.390 4.774 4.350 0.057 0.000 0.287 118 T C -1.088 173.692 174.700 0.133 0.000 1.003 118 T CA -0.466 61.691 62.100 0.096 0.000 0.977 118 T CB 1.751 70.661 68.868 0.070 0.000 0.996 118 T HN 0.495 nan 8.240 nan 0.000 0.448 119 S N 1.437 117.259 115.700 0.204 0.000 2.568 119 S HA 0.845 5.349 4.470 0.057 0.000 0.302 119 S C -0.420 174.320 174.600 0.233 0.000 1.082 119 S CA -0.725 57.593 58.200 0.197 0.000 1.009 119 S CB 1.819 65.129 63.200 0.184 0.000 1.069 119 S HN 0.700 nan 8.310 nan 0.000 0.500 120 T N 2.601 117.281 114.554 0.210 0.000 2.912 120 T HA 0.747 5.131 4.350 0.057 0.000 0.299 120 T C -1.206 173.688 174.700 0.324 0.000 1.052 120 T CA -0.545 61.698 62.100 0.239 0.000 0.996 120 T CB 0.861 69.816 68.868 0.145 0.000 1.070 120 T HN 0.607 nan 8.240 nan 0.000 0.465 121 F N 0.332 120.325 119.950 0.073 0.000 2.770 121 F HA 0.708 5.268 4.527 0.056 0.000 0.313 121 F C -1.424 174.411 175.800 0.057 0.000 1.154 121 F CA -0.914 57.124 58.000 0.063 0.000 0.923 121 F CB 0.914 39.958 39.000 0.073 0.000 1.301 121 F HN 0.626 nan 8.300 nan 0.000 0.449 122 S N 2.138 117.462 115.700 -0.626 0.000 2.569 122 S HA 0.909 5.414 4.470 0.057 0.000 0.280 122 S C -1.343 172.907 174.600 -0.582 0.000 1.111 122 S CA -0.594 57.173 58.200 -0.721 0.000 0.887 122 S CB 2.133 65.108 63.200 -0.374 0.000 1.095 122 S HN 1.528 nan 8.310 nan 0.000 0.476 123 F N -0.840 118.724 119.950 -0.643 0.000 2.631 123 F HA 0.741 5.303 4.527 0.058 0.000 0.308 123 F C -0.920 174.705 175.800 -0.293 0.000 1.097 123 F CA -1.111 56.660 58.000 -0.383 0.000 0.952 123 F CB 1.598 40.398 39.000 -0.334 0.000 1.307 123 F HN 0.734 nan 8.300 nan 0.000 0.450 124 K N 2.313 122.655 120.400 -0.096 0.000 2.234 124 K HA 0.709 5.064 4.320 0.057 0.000 0.277 124 K C -0.429 176.150 176.600 -0.035 0.000 1.038 124 K CA -0.705 55.483 56.287 -0.165 0.000 0.888 124 K CB 1.407 33.856 32.500 -0.085 0.000 1.091 124 K HN 0.949 nan 8.250 nan 0.000 0.467 125 A N 6.415 129.145 122.820 -0.149 0.000 2.906 125 A HA 0.137 4.491 4.320 0.057 0.000 0.289 125 A C 0.917 178.489 177.584 -0.020 0.000 1.675 125 A CA -0.174 51.848 52.037 -0.024 0.000 1.372 125 A CB -0.557 18.389 19.000 -0.091 0.000 1.091 125 A HN 0.950 nan 8.150 nan 0.000 0.579 126 L N 0.247 121.471 121.223 0.002 0.000 2.141 126 L HA -0.101 4.273 4.340 0.057 0.000 0.209 126 L C 1.131 178.013 176.870 0.019 0.000 1.094 126 L CA 1.084 55.925 54.840 0.002 0.000 0.763 126 L CB -0.210 41.853 42.059 0.006 0.000 0.908 126 L HN 0.662 nan 8.230 nan 0.000 0.437 127 Q N -0.135 119.682 119.800 0.028 0.000 2.356 127 Q HA 0.360 4.734 4.340 0.057 0.000 0.270 127 Q C -2.353 173.759 176.000 0.187 0.000 1.058 127 Q CA -2.086 53.773 55.803 0.094 0.000 0.802 127 Q CB 2.419 31.227 28.738 0.117 0.000 1.303 127 Q HN -0.117 nan 8.270 nan 0.000 0.444 128 P HA 0.365 nan 4.420 nan 0.000 0.272 128 P C -0.205 177.253 177.300 0.265 0.000 1.230 128 P CA 0.209 63.423 63.100 0.190 0.000 0.788 128 P CB 1.090 32.852 31.700 0.104 0.000 0.949 129 G N 0.112 109.006 108.800 0.157 0.000 2.368 129 G HA2 0.253 4.247 3.960 0.057 0.000 0.302 129 G HA3 0.253 4.247 3.960 0.057 0.000 0.302 129 G C -2.362 172.340 174.900 -0.331 0.000 1.329 129 G CA -0.762 44.235 45.100 -0.172 0.000 0.935 129 G HN 0.607 nan 8.290 nan 0.000 0.590 130 L N 1.022 121.935 121.223 -0.517 0.000 2.295 130 L HA 0.789 5.163 4.340 0.057 0.000 0.281 130 L C -1.208 175.415 176.870 -0.412 0.000 1.018 130 L CA -1.139 53.526 54.840 -0.292 0.000 0.841 130 L CB 0.149 42.137 42.059 -0.118 0.000 1.218 130 L HN 0.496 nan 8.230 nan 0.000 0.424 131 Y N 4.435 124.792 120.300 0.095 0.000 2.409 131 Y HA 0.521 5.106 4.550 0.059 0.000 0.339 131 Y C 0.104 176.063 175.900 0.099 0.000 1.033 131 Y CA -0.848 57.336 58.100 0.141 0.000 1.094 131 Y CB 1.570 40.150 38.460 0.199 0.000 1.210 131 Y HN 0.412 nan 8.280 nan 0.000 0.456 132 I N 3.564 124.224 120.570 0.150 0.000 2.581 132 I HA 0.167 4.371 4.170 0.057 0.000 0.288 132 I C -0.755 175.272 176.117 -0.150 0.000 1.047 132 I CA -0.522 60.730 61.300 -0.080 0.000 1.374 132 I CB 0.283 38.157 38.000 -0.211 0.000 1.423 132 I HN 0.502 nan 8.210 nan 0.000 0.549 133 Y N 4.581 124.822 120.300 -0.099 0.000 2.512 133 Y HA 0.840 5.426 4.550 0.059 0.000 0.348 133 Y C -0.919 174.938 175.900 -0.072 0.000 0.990 133 Y CA -1.169 56.764 58.100 -0.278 0.000 1.033 133 Y CB 1.007 39.201 38.460 -0.443 0.000 1.259 133 Y HN 0.750 nan 8.280 nan 0.000 0.461 134 H N -0.103 119.067 119.070 0.167 0.000 2.981 134 H HA 0.516 5.107 4.556 0.057 0.000 0.327 134 H C -1.528 174.020 175.328 0.367 0.000 1.342 134 H CA -1.564 54.706 56.048 0.370 0.000 1.123 134 H CB 0.796 30.708 29.762 0.250 0.000 1.851 134 H HN 1.093 nan 8.280 nan 0.000 0.531 135 C N 1.215 120.880 119.300 0.609 0.000 2.644 135 C HA 0.709 5.203 4.460 0.057 0.000 0.417 135 C C 1.195 176.406 174.990 0.368 0.000 1.304 135 C CA 0.587 59.848 59.018 0.404 0.000 2.035 135 C CB -1.018 26.931 27.740 0.350 0.000 2.673 135 C HN 0.892 nan 8.230 nan 0.000 0.602 136 A N 5.134 128.047 122.820 0.155 0.000 2.705 136 A HA 0.489 4.843 4.320 0.057 0.000 0.294 136 A C -0.241 177.345 177.584 0.004 0.000 1.039 136 A CA -0.085 52.030 52.037 0.130 0.000 1.005 136 A CB 0.009 19.073 19.000 0.107 0.000 1.192 136 A HN 0.695 nan 8.150 nan 0.000 0.513 137 V N 1.173 120.974 119.914 -0.189 0.000 2.509 137 V HA 0.551 4.705 4.120 0.057 0.000 0.284 137 V C 0.965 176.938 176.094 -0.202 0.000 1.047 137 V CA -0.274 61.860 62.300 -0.276 0.000 0.952 137 V CB 1.320 32.767 31.823 -0.628 0.000 0.988 137 V HN 0.639 nan 8.190 nan 0.000 0.469 138 A N 7.417 130.237 122.820 -0.001 0.000 2.488 138 A HA 0.508 4.862 4.320 0.057 0.000 0.249 138 A C -1.844 175.850 177.584 0.182 0.000 1.083 138 A CA -0.872 51.216 52.037 0.086 0.000 0.768 138 A CB -0.251 18.792 19.000 0.072 0.000 1.017 138 A HN 0.702 nan 8.150 nan 0.000 0.496 139 P HA 0.200 nan 4.420 nan 0.000 0.287 139 P C 0.943 178.373 177.300 0.217 0.000 1.294 139 P CA -0.354 62.852 63.100 0.177 0.000 0.776 139 P CB 1.170 32.955 31.700 0.142 0.000 0.889 140 V N 4.178 124.176 119.914 0.140 0.000 2.278 140 V HA -0.262 3.892 4.120 0.057 0.000 0.251 140 V C 2.733 178.899 176.094 0.120 0.000 1.062 140 V CA 2.757 65.140 62.300 0.138 0.000 1.038 140 V CB -1.663 30.221 31.823 0.103 0.000 0.646 140 V HN 0.752 nan 8.190 nan 0.000 0.447 141 G N -1.119 107.718 108.800 0.061 0.000 2.442 141 G HA2 -0.340 3.654 3.960 0.057 0.000 0.219 141 G HA3 -0.340 3.654 3.960 0.057 0.000 0.219 141 G C 1.638 176.494 174.900 -0.074 0.000 1.141 141 G CA 1.211 46.313 45.100 0.004 0.000 0.763 141 G HN 0.484 nan 8.290 nan 0.000 0.554 142 M N -0.605 118.921 119.600 -0.124 0.000 2.132 142 M HA -0.026 4.488 4.480 0.057 0.000 0.263 142 M C 2.378 178.446 176.300 -0.387 0.000 1.065 142 M CA 1.248 56.238 55.300 -0.517 0.000 1.122 142 M CB -0.278 32.039 32.600 -0.472 0.000 1.365 142 M HN 0.282 nan 8.290 nan 0.000 0.411 143 H N 0.069 119.137 119.070 -0.004 0.000 2.387 143 H HA -0.101 4.489 4.556 0.056 0.000 0.299 143 H C 2.104 177.503 175.328 0.118 0.000 1.090 143 H CA 2.013 58.210 56.048 0.249 0.000 1.332 143 H CB -0.093 29.877 29.762 0.347 0.000 1.386 143 H HN 0.466 nan 8.280 nan 0.000 0.516 144 I N 0.457 121.132 120.570 0.174 0.000 2.233 144 I HA -0.186 4.018 4.170 0.057 0.000 0.243 144 I C 2.877 179.043 176.117 0.082 0.000 1.093 144 I CA 0.787 62.187 61.300 0.166 0.000 1.380 144 I CB -0.341 37.694 38.000 0.059 0.000 1.067 144 I HN 0.131 nan 8.210 nan 0.000 0.413 145 A N 0.948 123.721 122.820 -0.079 0.000 1.986 145 A HA -0.218 4.137 4.320 0.057 0.000 0.220 145 A C 1.818 179.265 177.584 -0.228 0.000 1.171 145 A CA 1.836 53.781 52.037 -0.154 0.000 0.640 145 A CB -0.669 18.266 19.000 -0.108 0.000 0.811 145 A HN 0.439 nan 8.150 nan 0.000 0.451 146 N N -0.781 117.763 118.700 -0.261 0.000 2.515 146 N HA 0.142 4.916 4.740 0.057 0.000 0.191 146 N C 1.043 176.634 175.510 0.135 0.000 1.182 146 N CA 1.099 54.067 53.050 -0.137 0.000 0.879 146 N CB 0.329 38.346 38.487 -0.782 0.000 0.984 146 N HN 0.706 nan 8.380 nan 0.000 0.453 147 G N 0.093 108.899 108.800 0.009 0.000 2.168 147 G HA2 -0.213 3.781 3.960 0.057 0.000 0.197 147 G HA3 -0.213 3.781 3.960 0.057 0.000 0.197 147 G C 0.115 174.740 174.900 -0.460 0.000 0.997 147 G CA -0.408 44.592 45.100 -0.167 0.000 0.658 147 G HN 0.236 nan 8.290 nan 0.000 0.513 148 M N 1.221 120.698 119.600 -0.205 0.000 3.237 148 M HA 0.491 5.005 4.480 0.057 0.000 0.266 148 M C -0.174 176.288 176.300 0.270 0.000 1.456 148 M CA -0.039 55.172 55.300 -0.149 0.000 1.593 148 M CB -0.689 31.809 32.600 -0.170 0.000 1.129 148 M HN 0.435 nan 8.290 nan 0.000 0.547 149 Y N -1.370 119.156 120.300 0.375 0.000 2.558 149 Y HA 0.886 5.476 4.550 0.067 0.000 0.333 149 Y C -0.542 175.319 175.900 -0.065 0.000 1.125 149 Y CA -1.506 56.716 58.100 0.203 0.000 1.039 149 Y CB 0.732 39.246 38.460 0.091 0.000 1.331 149 Y HN 0.346 nan 8.280 nan 0.000 0.456 150 G N 1.439 109.934 108.800 -0.508 0.000 2.721 150 G HA2 0.668 4.663 3.960 0.057 0.000 0.296 150 G HA3 0.668 4.663 3.960 0.057 0.000 0.296 150 G C -2.344 172.124 174.900 -0.720 0.000 1.383 150 G CA -1.285 43.416 45.100 -0.664 0.000 0.788 150 G HN 0.742 nan 8.290 nan 0.000 0.500 151 L N 0.311 121.444 121.223 -0.150 0.000 2.346 151 L HA 0.672 5.046 4.340 0.057 0.000 0.274 151 L C -0.733 176.224 176.870 0.145 0.000 1.007 151 L CA -0.900 53.949 54.840 0.015 0.000 0.818 151 L CB 2.309 44.409 42.059 0.069 0.000 1.284 151 L HN 0.508 nan 8.230 nan 0.000 0.424 152 I N 3.610 124.334 120.570 0.258 0.000 2.410 152 I HA 0.348 4.552 4.170 0.057 0.000 0.286 152 I C -1.305 174.888 176.117 0.126 0.000 1.009 152 I CA -0.833 60.606 61.300 0.233 0.000 1.111 152 I CB 1.701 39.932 38.000 0.385 0.000 1.262 152 I HN 0.450 nan 8.210 nan 0.000 0.443 153 L N 9.148 130.341 121.223 -0.051 0.000 2.264 153 L HA 0.475 4.849 4.340 0.057 0.000 0.289 153 L C -1.115 175.739 176.870 -0.025 0.000 1.044 153 L CA -0.078 54.698 54.840 -0.108 0.000 0.807 153 L CB 1.399 43.237 42.059 -0.369 0.000 1.192 153 L HN 0.401 nan 8.230 nan 0.000 0.425 154 V N 5.659 125.622 119.914 0.082 0.000 2.294 154 V HA 0.331 4.485 4.120 0.057 0.000 0.272 154 V C 0.367 176.485 176.094 0.040 0.000 1.027 154 V CA -0.663 61.687 62.300 0.084 0.000 0.823 154 V CB 0.604 32.550 31.823 0.204 0.000 1.030 154 V HN 0.763 nan 8.190 nan 0.000 0.457 155 E N 5.849 126.037 120.200 -0.019 0.000 2.383 155 E HA 0.208 4.592 4.350 0.057 0.000 0.264 155 E C -2.323 174.275 176.600 -0.003 0.000 1.050 155 E CA -1.483 54.903 56.400 -0.023 0.000 0.896 155 E CB 0.867 30.536 29.700 -0.051 0.000 0.982 155 E HN 0.443 nan 8.360 nan 0.000 0.424 156 P HA -0.015 nan 4.420 nan 0.000 0.272 156 P C 0.387 177.687 177.300 -0.001 0.000 1.230 156 P CA -0.338 62.774 63.100 0.020 0.000 0.788 156 P CB 0.668 32.391 31.700 0.038 0.000 0.949 157 K N 1.711 122.110 120.400 -0.000 0.000 2.034 157 K HA -0.219 4.135 4.320 0.057 0.000 0.214 157 K C 1.371 177.963 176.600 -0.014 0.000 1.051 157 K CA 2.071 58.350 56.287 -0.013 0.000 0.931 157 K CB -0.787 31.711 32.500 -0.003 0.000 0.715 157 K HN 0.533 nan 8.250 nan 0.000 0.446 158 E N -0.028 120.173 120.200 0.000 0.000 2.418 158 E HA 0.091 4.475 4.350 0.057 0.000 0.197 158 E C 0.948 177.547 176.600 -0.001 0.000 1.026 158 E CA 0.528 56.929 56.400 0.002 0.000 0.862 158 E CB -0.269 29.439 29.700 0.013 0.000 0.799 158 E HN 0.437 nan 8.360 nan 0.000 0.518 159 G N -0.097 108.700 108.800 -0.005 0.000 2.781 159 G HA2 -0.233 3.761 3.960 0.057 0.000 0.683 159 G HA3 -0.233 3.761 3.960 0.057 0.000 0.683 159 G C -0.653 174.253 174.900 0.010 0.000 1.390 159 G CA -0.542 44.553 45.100 -0.009 0.000 0.850 159 G HN 0.131 nan 8.290 nan 0.000 0.557 160 L N 1.028 122.255 121.223 0.007 0.000 2.360 160 L HA 0.492 4.866 4.340 0.057 0.000 0.271 160 L C -1.495 175.387 176.870 0.020 0.000 1.057 160 L CA -1.894 52.960 54.840 0.024 0.000 0.803 160 L CB 1.289 43.355 42.059 0.012 0.000 1.207 160 L HN 0.449 nan 8.230 nan 0.000 0.445 161 P HA 0.024 nan 4.420 nan 0.000 0.266 161 P C -0.870 176.430 177.300 -0.001 0.000 1.193 161 P CA -0.174 62.938 63.100 0.020 0.000 0.770 161 P CB 0.283 32.004 31.700 0.034 0.000 0.836 162 K N 1.279 121.674 120.400 -0.009 0.000 2.414 162 K HA 0.301 4.655 4.320 0.057 0.000 0.272 162 K C -0.119 176.460 176.600 -0.034 0.000 0.993 162 K CA -0.034 56.240 56.287 -0.022 0.000 0.964 162 K CB 0.497 32.984 32.500 -0.021 0.000 0.925 162 K HN 0.182 nan 8.250 nan 0.000 0.487 163 V N 1.736 121.618 119.914 -0.054 0.000 3.114 163 V HA 0.043 4.197 4.120 0.057 0.000 0.308 163 V C 0.634 176.673 176.094 -0.091 0.000 1.168 163 V CA -0.673 61.579 62.300 -0.080 0.000 1.015 163 V CB 2.262 34.017 31.823 -0.114 0.000 1.050 163 V HN 0.726 nan 8.190 nan 0.000 0.433 164 D N 1.236 121.576 120.400 -0.100 0.000 2.103 164 D HA 0.024 4.699 4.640 0.057 0.000 0.199 164 D C 0.319 176.535 176.300 -0.139 0.000 0.978 164 D CA 1.316 55.259 54.000 -0.094 0.000 0.829 164 D CB 0.387 41.143 40.800 -0.072 0.000 0.981 164 D HN 0.386 nan 8.370 nan 0.000 0.464 165 K N 0.700 120.975 120.400 -0.208 0.000 2.422 165 K HA 0.443 4.798 4.320 0.057 0.000 0.251 165 K C -0.727 175.571 176.600 -0.505 0.000 0.933 165 K CA -0.440 55.627 56.287 -0.367 0.000 0.798 165 K CB 2.846 35.118 32.500 -0.380 0.000 1.238 165 K HN -0.101 nan 8.250 nan 0.000 0.428 166 E N 1.962 121.792 120.200 -0.617 0.000 2.234 166 E HA 0.432 4.816 4.350 0.057 0.000 0.266 166 E C -1.273 174.980 176.600 -0.578 0.000 0.877 166 E CA -0.605 55.536 56.400 -0.432 0.000 0.758 166 E CB 1.636 31.299 29.700 -0.062 0.000 1.170 166 E HN 0.292 nan 8.360 nan 0.000 0.415 167 F N 1.538 121.546 119.950 0.096 0.000 2.551 167 F HA 0.299 4.859 4.527 0.055 0.000 0.316 167 F C -0.727 175.236 175.800 0.271 0.000 1.089 167 F CA -1.179 56.908 58.000 0.146 0.000 0.915 167 F CB 1.440 40.484 39.000 0.074 0.000 1.186 167 F HN 0.420 nan 8.300 nan 0.000 0.456 168 Y N 4.275 124.760 120.300 0.309 0.000 2.369 168 Y HA 0.690 5.273 4.550 0.054 0.000 0.337 168 Y C -1.525 174.468 175.900 0.155 0.000 0.961 168 Y CA -1.994 56.231 58.100 0.208 0.000 1.186 168 Y CB 0.339 38.887 38.460 0.146 0.000 1.139 168 Y HN 0.427 nan 8.280 nan 0.000 0.494 169 I N 6.609 127.284 120.570 0.176 0.000 2.466 169 I HA 0.468 4.672 4.170 0.057 0.000 0.289 169 I C -1.081 175.029 176.117 -0.012 0.000 1.026 169 I CA -0.856 60.428 61.300 -0.027 0.000 1.078 169 I CB 2.085 40.002 38.000 -0.138 0.000 1.249 169 I HN 0.317 nan 8.210 nan 0.000 0.429 170 V N 5.893 125.816 119.914 0.014 0.000 2.525 170 V HA 0.459 4.614 4.120 0.057 0.000 0.299 170 V C -0.252 175.980 176.094 0.231 0.000 1.034 170 V CA -0.743 61.616 62.300 0.098 0.000 0.863 170 V CB 1.684 33.571 31.823 0.107 0.000 0.999 170 V HN 0.749 nan 8.190 nan 0.000 0.423 171 Q N 2.355 122.284 119.800 0.215 0.000 2.227 171 Q HA 0.754 5.128 4.340 0.057 0.000 0.245 171 Q C -0.133 175.881 176.000 0.024 0.000 0.926 171 Q CA -0.207 55.711 55.803 0.193 0.000 0.895 171 Q CB 1.983 30.841 28.738 0.200 0.000 1.230 171 Q HN 0.973 nan 8.270 nan 0.000 0.450 172 G N 2.011 110.842 108.800 0.052 0.000 2.720 172 G HA2 0.311 4.305 3.960 0.057 0.000 0.295 172 G HA3 0.311 4.305 3.960 0.057 0.000 0.295 172 G C -1.895 173.020 174.900 0.025 0.000 1.437 172 G CA -0.734 44.356 45.100 -0.015 0.000 0.886 172 G HN 0.734 nan 8.290 nan 0.000 0.509 173 D N 0.140 120.465 120.400 -0.124 0.000 2.217 173 D HA 0.563 5.237 4.640 0.057 0.000 0.243 173 D C -1.112 174.970 176.300 -0.363 0.000 1.054 173 D CA -0.332 53.583 54.000 -0.141 0.000 0.838 173 D CB 2.171 42.888 40.800 -0.139 0.000 1.162 173 D HN 0.136 nan 8.370 nan 0.000 0.472 174 F N 0.732 120.479 119.950 -0.338 0.000 2.495 174 F HA 0.314 4.876 4.527 0.058 0.000 0.327 174 F C -0.556 174.949 175.800 -0.492 0.000 1.103 174 F CA -1.080 56.739 58.000 -0.303 0.000 0.949 174 F CB 1.633 40.420 39.000 -0.356 0.000 1.142 174 F HN 0.198 nan 8.300 nan 0.000 0.457 175 Y N 1.205 121.621 120.300 0.193 0.000 2.402 175 Y HA 0.407 4.988 4.550 0.052 0.000 0.332 175 Y C 0.207 176.165 175.900 0.098 0.000 0.960 175 Y CA -0.891 57.261 58.100 0.086 0.000 1.228 175 Y CB 1.230 39.654 38.460 -0.059 0.000 1.120 175 Y HN 0.420 nan 8.280 nan 0.000 0.491 176 T N 3.144 117.810 114.554 0.188 0.000 2.867 176 T HA 0.165 4.549 4.350 0.057 0.000 0.282 176 T C 1.216 175.972 174.700 0.094 0.000 1.000 176 T CA -0.889 61.327 62.100 0.193 0.000 1.042 176 T CB 1.599 70.624 68.868 0.261 0.000 0.973 176 T HN 0.667 nan 8.240 nan 0.000 0.465 177 K N 2.091 122.532 120.400 0.067 0.000 2.026 177 K HA -0.024 4.330 4.320 0.057 0.000 0.208 177 K C 1.218 177.835 176.600 0.028 0.000 1.048 177 K CA 0.893 57.192 56.287 0.019 0.000 0.929 177 K CB -0.436 32.070 32.500 0.011 0.000 0.713 177 K HN 0.727 nan 8.250 nan 0.000 0.439 178 G N 1.306 110.137 108.800 0.052 0.000 2.616 178 G HA2 0.133 4.128 3.960 0.057 0.000 0.268 178 G HA3 0.133 4.128 3.960 0.057 0.000 0.268 178 G C -0.806 174.117 174.900 0.039 0.000 1.213 178 G CA -0.588 44.537 45.100 0.042 0.000 0.926 178 G HN 0.236 nan 8.290 nan 0.000 0.523 179 K N 0.471 120.877 120.400 0.010 0.000 2.090 179 K HA 0.299 4.653 4.320 0.057 0.000 0.250 179 K C 0.140 176.707 176.600 -0.056 0.000 1.004 179 K CA -0.933 55.334 56.287 -0.034 0.000 0.919 179 K CB 0.862 33.334 32.500 -0.046 0.000 1.045 179 K HN 0.258 nan 8.250 nan 0.000 0.471 180 K N 0.839 121.114 120.400 -0.208 0.000 2.477 180 K HA -0.170 4.184 4.320 0.057 0.000 0.275 180 K C 0.781 177.312 176.600 -0.114 0.000 1.054 180 K CA 1.749 57.796 56.287 -0.400 0.000 1.135 180 K CB -0.297 31.874 32.500 -0.548 0.000 0.854 180 K HN 0.956 nan 8.250 nan 0.000 0.484 181 G N 2.470 111.302 108.800 0.053 0.000 2.279 181 G HA2 -0.286 3.708 3.960 0.057 0.000 0.223 181 G HA3 -0.286 3.708 3.960 0.057 0.000 0.223 181 G C 0.162 175.109 174.900 0.079 0.000 1.015 181 G CA 0.127 45.271 45.100 0.074 0.000 0.621 181 G HN 0.949 nan 8.290 nan 0.000 0.506 182 A N 1.712 124.576 122.820 0.073 0.000 2.561 182 A HA 0.477 4.831 4.320 0.057 0.000 0.251 182 A C 0.877 178.504 177.584 0.071 0.000 1.062 182 A CA 0.685 52.758 52.037 0.061 0.000 0.761 182 A CB 0.141 19.175 19.000 0.056 0.000 0.986 182 A HN 0.460 nan 8.150 nan 0.000 0.510 183 Q N 1.048 120.878 119.800 0.050 0.000 2.454 183 Q HA 0.479 4.853 4.340 0.057 0.000 0.247 183 Q C 0.836 176.860 176.000 0.040 0.000 1.028 183 Q CA 1.212 57.041 55.803 0.044 0.000 0.910 183 Q CB 0.742 29.499 28.738 0.032 0.000 1.276 183 Q HN 1.842 nan 8.270 nan 0.000 0.489 184 G N -0.193 108.628 108.800 0.035 0.000 2.631 184 G HA2 -0.194 3.800 3.960 0.057 0.000 0.504 184 G HA3 -0.194 3.800 3.960 0.057 0.000 0.504 184 G C -1.342 173.576 174.900 0.031 0.000 1.306 184 G CA -0.531 44.586 45.100 0.029 0.000 0.897 184 G HN 0.533 nan 8.290 nan 0.000 0.520 185 L N 0.860 122.096 121.223 0.021 0.000 2.385 185 L HA 0.504 4.878 4.340 0.057 0.000 0.281 185 L C 0.375 177.254 176.870 0.016 0.000 1.106 185 L CA -0.212 54.636 54.840 0.012 0.000 0.856 185 L CB 0.596 42.653 42.059 -0.004 0.000 1.186 185 L HN 0.520 nan 8.230 nan 0.000 0.453 186 Q N 6.983 126.808 119.800 0.042 0.000 2.303 186 Q HA 0.460 4.834 4.340 0.057 0.000 0.257 186 Q C -2.246 173.784 176.000 0.050 0.000 0.941 186 Q CA -1.872 53.977 55.803 0.076 0.000 0.931 186 Q CB 1.252 30.076 28.738 0.144 0.000 1.215 186 Q HN 0.503 nan 8.270 nan 0.000 0.437 187 P HA 0.122 nan 4.420 nan 0.000 0.274 187 P C -0.499 176.857 177.300 0.093 0.000 1.246 187 P CA -0.551 62.542 63.100 -0.011 0.000 0.795 187 P CB 0.409 32.108 31.700 -0.002 0.000 1.006 188 F N 1.589 121.499 119.950 -0.068 0.000 2.518 188 F HA 0.161 4.721 4.527 0.054 0.000 0.359 188 F C 0.346 176.174 175.800 0.046 0.000 1.118 188 F CA 0.084 58.110 58.000 0.043 0.000 1.287 188 F CB 0.188 39.131 39.000 -0.094 0.000 1.132 188 F HN 0.156 nan 8.300 nan 0.000 0.587 189 D N 6.743 126.649 120.400 -0.823 0.000 2.461 189 D HA 0.082 4.756 4.640 0.057 0.000 0.240 189 D C 0.832 176.548 176.300 -0.975 0.000 1.094 189 D CA -0.333 53.285 54.000 -0.635 0.000 0.868 189 D CB 1.305 41.958 40.800 -0.245 0.000 1.062 189 D HN 0.795 nan 8.370 nan 0.000 0.530 190 M N 3.351 122.481 119.600 -0.783 0.000 2.108 190 M HA -0.168 4.346 4.480 0.057 0.000 0.261 190 M C 0.961 177.099 176.300 -0.269 0.000 1.066 190 M CA 1.760 56.803 55.300 -0.428 0.000 1.107 190 M CB -0.085 32.475 32.600 -0.066 0.000 1.356 190 M HN 0.259 nan 8.290 nan 0.000 0.406 191 D N -0.081 120.199 120.400 -0.200 0.000 2.117 191 D HA -0.157 4.517 4.640 0.057 0.000 0.197 191 D C 1.934 178.160 176.300 -0.123 0.000 0.987 191 D CA 1.366 55.291 54.000 -0.125 0.000 0.829 191 D CB -0.301 40.450 40.800 -0.082 0.000 0.961 191 D HN 0.480 nan 8.370 nan 0.000 0.460 192 K N 0.728 121.052 120.400 -0.126 0.000 2.148 192 K HA 0.017 4.371 4.320 0.057 0.000 0.204 192 K C 2.173 178.702 176.600 -0.118 0.000 1.050 192 K CA 0.852 57.133 56.287 -0.009 0.000 0.942 192 K CB 0.009 32.584 32.500 0.123 0.000 0.724 192 K HN 0.003 nan 8.250 nan 0.000 0.446 193 A N 1.169 123.692 122.820 -0.495 0.000 1.877 193 A HA -0.137 4.217 4.320 0.057 0.000 0.216 193 A C 2.369 179.672 177.584 -0.468 0.000 1.186 193 A CA 1.511 52.924 52.037 -1.040 0.000 0.620 193 A CB -0.727 17.879 19.000 -0.656 0.000 0.822 193 A HN 0.067 nan 8.150 nan 0.000 0.443 194 V N -0.398 119.372 119.914 -0.240 0.000 2.427 194 V HA -0.172 3.982 4.120 0.057 0.000 0.248 194 V C 2.742 178.787 176.094 -0.082 0.000 1.051 194 V CA 1.779 64.005 62.300 -0.124 0.000 1.048 194 V CB -0.943 30.835 31.823 -0.075 0.000 0.666 194 V HN 0.600 nan 8.190 nan 0.000 0.456 195 A N -1.296 121.483 122.820 -0.068 0.000 2.238 195 A HA 0.078 4.432 4.320 0.057 0.000 0.208 195 A C 0.935 178.530 177.584 0.018 0.000 1.177 195 A CA 0.328 52.353 52.037 -0.020 0.000 0.804 195 A CB -0.428 18.566 19.000 -0.010 0.000 0.823 195 A HN 0.633 nan 8.150 nan 0.000 0.482 196 E N -0.471 119.744 120.200 0.025 0.000 2.389 196 E HA -0.177 4.207 4.350 0.057 0.000 0.243 196 E C -0.816 175.907 176.600 0.206 0.000 1.154 196 E CA 0.613 57.092 56.400 0.133 0.000 0.723 196 E CB -1.388 28.356 29.700 0.074 0.000 1.261 196 E HN 0.782 nan 8.360 nan 0.000 0.390 197 Q N 0.108 120.077 119.800 0.283 0.000 2.700 197 Q HA 0.247 4.621 4.340 0.057 0.000 0.249 197 Q C -2.328 173.766 176.000 0.157 0.000 1.033 197 Q CA -1.535 54.366 55.803 0.164 0.000 0.804 197 Q CB 1.685 30.473 28.738 0.084 0.000 1.164 197 Q HN 0.159 nan 8.270 nan 0.000 0.500 198 P HA 0.123 nan 4.420 nan 0.000 0.276 198 P C 0.189 177.329 177.300 -0.267 0.000 1.244 198 P CA -0.165 62.601 63.100 -0.557 0.000 0.801 198 P CB 1.633 32.897 31.700 -0.727 0.000 1.006 199 E N 0.231 120.284 120.200 -0.245 0.000 2.251 199 E HA 0.059 4.443 4.350 0.057 0.000 0.194 199 E C -0.086 176.252 176.600 -0.436 0.000 0.964 199 E CA 1.014 57.255 56.400 -0.265 0.000 0.868 199 E CB -0.020 29.576 29.700 -0.174 0.000 0.828 199 E HN 0.520 nan 8.360 nan 0.000 0.481 200 Y N -0.556 119.650 120.300 -0.157 0.000 2.425 200 Y HA 0.426 5.009 4.550 0.055 0.000 0.344 200 Y C -0.323 175.522 175.900 -0.091 0.000 0.969 200 Y CA -0.961 57.065 58.100 -0.122 0.000 1.052 200 Y CB 2.168 40.534 38.460 -0.156 0.000 1.215 200 Y HN -0.400 nan 8.280 nan 0.000 0.451 201 V N 4.619 124.554 119.914 0.036 0.000 2.447 201 V HA 0.645 4.799 4.120 0.057 0.000 0.292 201 V C -0.649 175.381 176.094 -0.107 0.000 1.021 201 V CA -0.739 61.543 62.300 -0.030 0.000 0.850 201 V CB 1.246 33.010 31.823 -0.099 0.000 1.005 201 V HN 0.634 nan 8.190 nan 0.000 0.426 202 V N 1.085 120.956 119.914 -0.072 0.000 3.141 202 V HA 0.767 4.921 4.120 0.057 0.000 0.312 202 V C -1.211 174.764 176.094 -0.200 0.000 1.157 202 V CA -0.988 61.208 62.300 -0.174 0.000 1.041 202 V CB 2.497 34.278 31.823 -0.071 0.000 1.071 202 V HN 0.408 nan 8.190 nan 0.000 0.441 203 F N 1.126 121.119 119.950 0.071 0.000 2.427 203 F HA 0.565 5.121 4.527 0.049 0.000 0.346 203 F C 0.958 176.780 175.800 0.036 0.000 1.120 203 F CA -0.681 57.359 58.000 0.066 0.000 1.033 203 F CB 0.574 39.615 39.000 0.069 0.000 1.126 203 F HN 0.840 nan 8.300 nan 0.000 0.462 204 N N 2.057 120.886 118.700 0.216 0.000 2.727 204 N HA -0.211 4.564 4.740 0.057 0.000 0.251 204 N C 1.076 176.567 175.510 -0.033 0.000 1.040 204 N CA 0.188 53.286 53.050 0.081 0.000 0.712 204 N CB -0.886 37.637 38.487 0.060 0.000 0.912 204 N HN 1.161 nan 8.380 nan 0.000 0.545 205 G N -0.606 108.143 108.800 -0.084 0.000 2.343 205 G HA2 -0.364 3.630 3.960 0.057 0.000 0.264 205 G HA3 -0.364 3.630 3.960 0.057 0.000 0.264 205 G C -0.048 174.281 174.900 -0.951 0.000 0.989 205 G CA 1.373 46.173 45.100 -0.500 0.000 0.627 205 G HN 0.763 nan 8.290 nan 0.000 0.549 206 H N -1.501 117.480 119.070 -0.150 0.000 2.980 206 H HA 0.488 5.079 4.556 0.058 0.000 0.367 206 H C -0.474 174.794 175.328 -0.099 0.000 1.206 206 H CA -0.554 55.393 56.048 -0.168 0.000 1.126 206 H CB 1.546 31.222 29.762 -0.142 0.000 1.838 206 H HN 0.117 nan 8.280 nan 0.000 0.552 207 V N 1.093 121.025 119.914 0.030 0.000 2.572 207 V HA 0.217 4.371 4.120 0.057 0.000 0.291 207 V C 1.377 177.505 176.094 0.057 0.000 1.039 207 V CA 1.466 63.792 62.300 0.043 0.000 1.055 207 V CB 0.658 32.522 31.823 0.069 0.000 0.969 207 V HN 1.194 nan 8.190 nan 0.000 0.482 208 G N 4.027 112.862 108.800 0.058 0.000 2.184 208 G HA2 -0.259 3.736 3.960 0.057 0.000 0.264 208 G HA3 -0.259 3.736 3.960 0.057 0.000 0.264 208 G C 1.039 175.972 174.900 0.055 0.000 0.975 208 G CA 0.547 45.677 45.100 0.050 0.000 0.642 208 G HN 1.361 nan 8.290 nan 0.000 0.536 209 A N -0.468 122.404 122.820 0.088 0.000 1.986 209 A HA 0.248 4.602 4.320 0.057 0.000 0.220 209 A C 1.914 179.538 177.584 0.068 0.000 1.171 209 A CA 1.766 53.858 52.037 0.092 0.000 0.640 209 A CB -0.168 18.927 19.000 0.159 0.000 0.811 209 A HN 1.023 nan 8.150 nan 0.000 0.451 210 L N -0.311 120.960 121.223 0.079 0.000 3.218 210 L HA 0.244 4.618 4.340 0.057 0.000 0.279 210 L C -0.375 176.513 176.870 0.029 0.000 1.287 210 L CA -0.344 54.521 54.840 0.043 0.000 1.024 210 L CB 0.412 42.493 42.059 0.037 0.000 1.409 210 L HN 0.128 nan 8.230 nan 0.000 0.580 211 T N -1.516 113.058 114.554 0.033 0.000 2.864 211 T HA 0.707 5.091 4.350 0.057 0.000 0.289 211 T C 0.630 175.339 174.700 0.016 0.000 1.082 211 T CA 0.216 62.331 62.100 0.025 0.000 1.009 211 T CB 2.282 71.171 68.868 0.035 0.000 1.234 211 T HN 0.351 nan 8.240 nan 0.000 0.526 212 G N 1.494 110.302 108.800 0.014 0.000 2.629 212 G HA2 -0.313 3.681 3.960 0.057 0.000 0.313 212 G HA3 -0.313 3.681 3.960 0.057 0.000 0.313 212 G C 0.554 175.460 174.900 0.009 0.000 1.217 212 G CA 0.839 45.945 45.100 0.011 0.000 0.994 212 G HN 0.759 nan 8.290 nan 0.000 0.549 213 D N 1.561 121.965 120.400 0.007 0.000 2.264 213 D HA -0.036 4.638 4.640 0.057 0.000 0.208 213 D C 1.802 178.107 176.300 0.009 0.000 0.966 213 D CA 1.039 55.044 54.000 0.007 0.000 0.864 213 D CB -0.206 40.596 40.800 0.003 0.000 0.933 213 D HN 0.422 nan 8.370 nan 0.000 0.499 214 N N 0.786 119.490 118.700 0.007 0.000 2.322 214 N HA 0.109 4.883 4.740 0.057 0.000 0.194 214 N C 0.424 175.937 175.510 0.005 0.000 1.126 214 N CA -0.077 52.979 53.050 0.010 0.000 0.845 214 N CB 0.659 39.151 38.487 0.009 0.000 0.976 214 N HN 0.025 nan 8.380 nan 0.000 0.475 215 A N 1.089 123.909 122.820 0.001 0.000 2.520 215 A HA 0.186 4.540 4.320 0.057 0.000 0.235 215 A C 0.647 178.205 177.584 -0.042 0.000 1.065 215 A CA -0.078 51.948 52.037 -0.018 0.000 0.764 215 A CB 0.164 19.162 19.000 -0.004 0.000 1.002 215 A HN 0.258 nan 8.150 nan 0.000 0.502 216 L N 1.478 122.622 121.223 -0.132 0.000 2.452 216 L HA 0.281 4.656 4.340 0.057 0.000 0.267 216 L C 0.537 177.350 176.870 -0.094 0.000 1.188 216 L CA 0.261 54.947 54.840 -0.257 0.000 0.821 216 L CB 0.372 41.949 42.059 -0.803 0.000 1.102 216 L HN 0.682 nan 8.230 nan 0.000 0.470 217 K N 1.687 122.121 120.400 0.058 0.000 2.371 217 K HA 0.848 5.203 4.320 0.057 0.000 0.251 217 K C -1.038 175.704 176.600 0.236 0.000 0.934 217 K CA -0.625 55.741 56.287 0.131 0.000 0.798 217 K CB 2.450 35.018 32.500 0.114 0.000 1.204 217 K HN 0.704 nan 8.250 nan 0.000 0.427 218 A N 0.911 123.838 122.820 0.179 0.000 2.593 218 A HA 0.801 5.155 4.320 0.057 0.000 0.290 218 A C -1.480 176.171 177.584 0.111 0.000 1.126 218 A CA -0.798 51.338 52.037 0.165 0.000 0.695 218 A CB 1.523 20.634 19.000 0.186 0.000 1.290 218 A HN 0.609 nan 8.150 nan 0.000 0.414 219 K N 0.112 120.560 120.400 0.081 0.000 2.203 219 K HA 0.877 5.231 4.320 0.057 0.000 0.251 219 K C 0.200 176.835 176.600 0.059 0.000 0.944 219 K CA -0.296 56.031 56.287 0.066 0.000 0.829 219 K CB 1.341 33.870 32.500 0.048 0.000 1.125 219 K HN 2.424 nan 8.250 nan 0.000 0.430 220 A N 0.038 122.896 122.820 0.064 0.000 2.565 220 A HA 0.482 4.836 4.320 0.057 0.000 0.237 220 A C 1.676 179.283 177.584 0.040 0.000 1.053 220 A CA 1.408 53.481 52.037 0.060 0.000 0.755 220 A CB -0.920 18.119 19.000 0.065 0.000 0.980 220 A HN 2.520 nan 8.150 nan 0.000 0.506 221 G N 1.404 110.223 108.800 0.033 0.000 2.234 221 G HA2 -0.194 3.800 3.960 0.057 0.000 0.235 221 G HA3 -0.194 3.800 3.960 0.057 0.000 0.235 221 G C 0.091 174.995 174.900 0.007 0.000 0.997 221 G CA 0.332 45.444 45.100 0.021 0.000 0.623 221 G HN 0.883 nan 8.290 nan 0.000 0.514 222 E N 1.364 121.565 120.200 0.003 0.000 2.366 222 E HA 0.516 4.900 4.350 0.057 0.000 0.266 222 E C 0.612 177.181 176.600 -0.051 0.000 1.051 222 E CA 0.543 56.930 56.400 -0.021 0.000 0.884 222 E CB 0.543 30.233 29.700 -0.017 0.000 1.006 222 E HN 0.514 nan 8.360 nan 0.000 0.417 223 T N 1.454 115.963 114.554 -0.075 0.000 2.771 223 T HA 0.419 4.803 4.350 0.057 0.000 0.291 223 T C -0.193 174.388 174.700 -0.197 0.000 0.954 223 T CA -0.555 61.476 62.100 -0.115 0.000 1.045 223 T CB 0.476 69.297 68.868 -0.079 0.000 0.917 223 T HN 0.126 nan 8.240 nan 0.000 0.484 224 V N 4.230 123.932 119.914 -0.354 0.000 2.459 224 V HA 0.627 4.781 4.120 0.057 0.000 0.295 224 V C 0.210 176.005 176.094 -0.498 0.000 1.029 224 V CA -0.982 61.047 62.300 -0.452 0.000 0.874 224 V CB 1.601 33.063 31.823 -0.602 0.000 0.985 224 V HN 0.953 nan 8.190 nan 0.000 0.438 225 R N 4.859 125.143 120.500 -0.361 0.000 2.494 225 R HA 0.691 5.065 4.340 0.057 0.000 0.305 225 R C -1.256 174.844 176.300 -0.335 0.000 0.959 225 R CA -0.609 55.272 56.100 -0.366 0.000 0.864 225 R CB 1.523 31.576 30.300 -0.411 0.000 1.159 225 R HN 0.693 nan 8.270 nan 0.000 0.446 226 M N 4.529 123.958 119.600 -0.285 0.000 2.243 226 M HA 0.298 4.812 4.480 0.057 0.000 0.324 226 M C -1.379 174.733 176.300 -0.313 0.000 1.031 226 M CA -0.721 54.497 55.300 -0.136 0.000 0.949 226 M CB 1.994 34.646 32.600 0.087 0.000 1.615 226 M HN 0.474 nan 8.290 nan 0.000 0.430 227 Y N 2.519 122.812 120.300 -0.012 0.000 2.535 227 Y HA 0.374 4.957 4.550 0.055 0.000 0.349 227 Y C -0.050 175.828 175.900 -0.036 0.000 0.992 227 Y CA -0.650 57.421 58.100 -0.048 0.000 1.248 227 Y CB 0.535 38.978 38.460 -0.028 0.000 1.124 227 Y HN 0.311 nan 8.280 nan 0.000 0.520 228 V N 3.840 123.719 119.914 -0.059 0.000 2.350 228 V HA 0.639 4.793 4.120 0.057 0.000 0.276 228 V C 0.542 176.585 176.094 -0.086 0.000 1.028 228 V CA -0.661 61.528 62.300 -0.185 0.000 0.860 228 V CB 1.050 32.527 31.823 -0.578 0.000 0.990 228 V HN 0.885 nan 8.190 nan 0.000 0.453 229 G N 2.642 111.435 108.800 -0.012 0.000 2.471 229 G HA2 0.528 4.522 3.960 0.057 0.000 0.332 229 G HA3 0.528 4.522 3.960 0.057 0.000 0.332 229 G C -0.802 174.085 174.900 -0.022 0.000 1.176 229 G CA -0.591 44.513 45.100 0.007 0.000 0.949 229 G HN 0.558 nan 8.290 nan 0.000 0.488 230 N N -0.271 118.398 118.700 -0.053 0.000 2.609 230 N HA 0.277 5.051 4.740 0.057 0.000 0.268 230 N C 1.036 176.410 175.510 -0.226 0.000 1.106 230 N CA -0.069 52.926 53.050 -0.092 0.000 0.823 230 N CB 1.346 39.816 38.487 -0.029 0.000 1.263 230 N HN 0.498 nan 8.380 nan 0.000 0.533 231 G N 1.051 109.547 108.800 -0.506 0.000 2.534 231 G HA2 0.281 4.275 3.960 0.057 0.000 0.217 231 G HA3 0.281 4.275 3.960 0.057 0.000 0.217 231 G C 0.914 175.435 174.900 -0.632 0.000 1.128 231 G CA 0.606 45.134 45.100 -0.953 0.000 0.784 231 G HN 0.980 nan 8.290 nan 0.000 0.542 232 G N 0.409 108.977 108.800 -0.387 0.000 2.514 232 G HA2 -0.255 3.739 3.960 0.057 0.000 0.265 232 G HA3 -0.255 3.739 3.960 0.057 0.000 0.265 232 G C -0.809 173.980 174.900 -0.185 0.000 1.150 232 G CA 0.362 45.342 45.100 -0.200 0.000 0.959 232 G HN 0.229 nan 8.290 nan 0.000 0.556 233 P HA -0.044 nan 4.420 nan 0.000 0.215 233 P C 1.436 178.726 177.300 -0.016 0.000 1.153 233 P CA 2.201 65.272 63.100 -0.048 0.000 0.853 233 P CB -0.110 31.582 31.700 -0.013 0.000 0.788 234 N N -1.516 117.216 118.700 0.053 0.000 2.463 234 N HA 0.102 4.876 4.740 0.057 0.000 0.183 234 N C 0.772 176.313 175.510 0.052 0.000 1.064 234 N CA 0.184 53.267 53.050 0.056 0.000 0.879 234 N CB -0.024 38.518 38.487 0.092 0.000 1.148 234 N HN 0.156 nan 8.380 nan 0.000 0.451 235 L N 1.533 122.788 121.223 0.054 0.000 2.464 235 L HA 0.255 4.629 4.340 0.057 0.000 0.264 235 L C 0.109 177.000 176.870 0.035 0.000 1.199 235 L CA -0.277 54.589 54.840 0.043 0.000 0.818 235 L CB 0.928 43.008 42.059 0.034 0.000 1.102 235 L HN -0.244 nan 8.230 nan 0.000 0.473 236 V N 1.110 121.055 119.914 0.052 0.000 2.495 236 V HA 0.242 4.396 4.120 0.057 0.000 0.298 236 V C 0.087 176.236 176.094 0.092 0.000 1.031 236 V CA -0.354 61.985 62.300 0.065 0.000 0.871 236 V CB 1.808 33.669 31.823 0.064 0.000 0.988 236 V HN 0.815 nan 8.190 nan 0.000 0.432 237 S N 3.038 118.810 115.700 0.120 0.000 2.541 237 S HA 0.407 4.911 4.470 0.057 0.000 0.283 237 S C 0.252 174.988 174.600 0.227 0.000 1.196 237 S CA -0.397 57.914 58.200 0.185 0.000 1.062 237 S CB 1.252 64.597 63.200 0.241 0.000 1.009 237 S HN 0.706 nan 8.310 nan 0.000 0.502 238 S N 4.597 120.448 115.700 0.251 0.000 2.891 238 S HA 0.309 4.814 4.470 0.057 0.000 0.186 238 S C -0.533 174.285 174.600 0.363 0.000 1.401 238 S CA -0.501 57.854 58.200 0.259 0.000 1.035 238 S CB -0.693 62.626 63.200 0.199 0.000 1.293 238 S HN 0.659 nan 8.310 nan 0.000 0.493 239 F N 3.578 123.691 119.950 0.272 0.000 2.608 239 F HA 0.251 4.804 4.527 0.043 0.000 0.380 239 F C 0.374 176.461 175.800 0.478 0.000 1.083 239 F CA 0.446 58.652 58.000 0.344 0.000 1.266 239 F CB 0.208 39.371 39.000 0.272 0.000 1.076 239 F HN 0.553 nan 8.300 nan 0.000 0.574 240 H N 3.096 121.877 119.070 -0.482 0.000 3.046 240 H HA 0.611 5.199 4.556 0.054 0.000 0.363 240 H C -1.955 173.042 175.328 -0.551 0.000 1.203 240 H CA -0.857 54.976 56.048 -0.359 0.000 1.169 240 H CB 1.542 31.280 29.762 -0.041 0.000 1.851 240 H HN 0.345 nan 8.280 nan 0.000 0.546 241 V N 5.822 125.025 119.914 -1.186 0.000 2.350 241 V HA 0.269 4.423 4.120 0.057 0.000 0.285 241 V C 0.311 175.853 176.094 -0.920 0.000 1.014 241 V CA -0.648 61.153 62.300 -0.831 0.000 0.831 241 V CB 0.972 32.389 31.823 -0.675 0.000 1.000 241 V HN 0.666 nan 8.190 nan 0.000 0.433 242 I N 4.808 125.119 120.570 -0.432 0.000 2.668 242 I HA 0.313 4.518 4.170 0.057 0.000 0.285 242 I C 1.454 177.543 176.117 -0.046 0.000 1.168 242 I CA 1.479 62.706 61.300 -0.122 0.000 1.424 242 I CB 0.376 38.404 38.000 0.046 0.000 1.377 242 I HN 0.938 nan 8.210 nan 0.000 0.560 243 G N 4.049 112.842 108.800 -0.012 0.000 2.176 243 G HA2 -0.225 3.769 3.960 0.057 0.000 0.232 243 G HA3 -0.225 3.769 3.960 0.057 0.000 0.232 243 G C -0.091 174.884 174.900 0.124 0.000 0.986 243 G CA 0.163 45.326 45.100 0.104 0.000 0.643 243 G HN 0.606 nan 8.290 nan 0.000 0.522 244 E N -0.634 119.465 120.200 -0.169 0.000 2.445 244 E HA 0.835 5.219 4.350 0.057 0.000 0.273 244 E C -0.694 175.625 176.600 -0.468 0.000 0.961 244 E CA -0.808 55.381 56.400 -0.351 0.000 0.807 244 E CB 1.508 30.793 29.700 -0.692 0.000 1.362 244 E HN 0.335 nan 8.360 nan 0.000 0.453 245 I N 1.442 121.776 120.570 -0.393 0.000 2.647 245 I HA 0.365 4.569 4.170 0.057 0.000 0.295 245 I C -0.648 175.358 176.117 -0.185 0.000 1.078 245 I CA -0.866 60.227 61.300 -0.347 0.000 1.048 245 I CB 1.707 39.627 38.000 -0.133 0.000 1.239 245 I HN 0.428 nan 8.210 nan 0.000 0.421 246 F N 3.995 123.932 119.950 -0.021 0.000 2.466 246 F HA 0.095 4.650 4.527 0.047 0.000 0.363 246 F C 1.222 177.079 175.800 0.096 0.000 1.109 246 F CA -0.516 57.538 58.000 0.090 0.000 1.161 246 F CB 0.560 39.626 39.000 0.111 0.000 1.117 246 F HN 0.550 nan 8.300 nan 0.000 0.539 247 D N 2.505 123.101 120.400 0.326 0.000 2.117 247 D HA -0.058 4.616 4.640 0.057 0.000 0.198 247 D C 0.443 176.831 176.300 0.147 0.000 0.982 247 D CA 1.579 55.690 54.000 0.186 0.000 0.828 247 D CB 0.259 41.152 40.800 0.155 0.000 0.967 247 D HN 0.459 nan 8.370 nan 0.000 0.464 248 K N -0.198 120.300 120.400 0.164 0.000 2.498 248 K HA 0.553 4.907 4.320 0.057 0.000 0.254 248 K C -1.332 175.319 176.600 0.084 0.000 0.933 248 K CA -0.636 55.697 56.287 0.076 0.000 0.806 248 K CB 3.682 36.194 32.500 0.020 0.000 1.301 248 K HN -0.304 nan 8.250 nan 0.000 0.432 249 V N 2.911 122.841 119.914 0.027 0.000 2.569 249 V HA 0.244 4.398 4.120 0.057 0.000 0.301 249 V C -1.425 174.676 176.094 0.010 0.000 1.044 249 V CA -0.910 61.413 62.300 0.038 0.000 0.874 249 V CB 1.114 32.977 31.823 0.065 0.000 1.002 249 V HN 0.625 nan 8.190 nan 0.000 0.424 250 Y N 3.593 123.865 120.300 -0.046 0.000 2.613 250 Y HA 0.281 4.862 4.550 0.052 0.000 0.354 250 Y C 0.681 176.568 175.900 -0.023 0.000 1.063 250 Y CA -0.441 57.641 58.100 -0.030 0.000 1.384 250 Y CB 0.771 39.206 38.460 -0.041 0.000 1.199 250 Y HN 0.435 nan 8.280 nan 0.000 0.517 251 V N 4.804 124.764 119.914 0.076 0.000 2.506 251 V HA -0.173 3.981 4.120 0.057 0.000 0.296 251 V C 0.861 176.995 176.094 0.067 0.000 1.004 251 V CA 0.343 62.681 62.300 0.064 0.000 1.150 251 V CB -0.397 31.451 31.823 0.042 0.000 0.911 251 V HN 0.903 nan 8.190 nan 0.000 0.476 252 E N 3.315 123.551 120.200 0.059 0.000 2.883 252 E HA -0.328 4.056 4.350 0.057 0.000 0.271 252 E C 1.296 177.911 176.600 0.026 0.000 1.049 252 E CA 0.580 57.007 56.400 0.046 0.000 0.817 252 E CB -1.420 28.310 29.700 0.050 0.000 1.407 252 E HN 1.493 nan 8.360 nan 0.000 0.434 253 G N -1.413 107.407 108.800 0.033 0.000 2.179 253 G HA2 -0.314 3.681 3.960 0.057 0.000 0.260 253 G HA3 -0.314 3.681 3.960 0.057 0.000 0.260 253 G C 0.516 175.412 174.900 -0.008 0.000 0.977 253 G CA 0.521 45.611 45.100 -0.017 0.000 0.641 253 G HN 0.725 nan 8.290 nan 0.000 0.533 254 G N -0.797 108.039 108.800 0.059 0.000 2.509 254 G HA2 0.517 4.511 3.960 0.057 0.000 0.269 254 G HA3 0.517 4.511 3.960 0.057 0.000 0.269 254 G C 0.893 175.887 174.900 0.157 0.000 1.416 254 G CA 0.551 45.698 45.100 0.078 0.000 1.052 254 G HN 0.400 nan 8.290 nan 0.000 0.542 255 K N -1.495 118.977 120.400 0.119 0.000 2.217 255 K HA 0.059 4.413 4.320 0.057 0.000 0.202 255 K C 0.914 177.533 176.600 0.032 0.000 1.051 255 K CA -0.204 56.152 56.287 0.115 0.000 0.952 255 K CB -0.274 32.273 32.500 0.079 0.000 0.736 255 K HN 0.181 nan 8.250 nan 0.000 0.453 256 L N 2.225 123.457 121.223 0.016 0.000 2.499 256 L HA 0.114 4.488 4.340 0.057 0.000 0.273 256 L C -0.564 176.240 176.870 -0.111 0.000 1.195 256 L CA 0.830 55.650 54.840 -0.033 0.000 0.882 256 L CB 0.393 42.451 42.059 -0.001 0.000 1.133 256 L HN 0.070 nan 8.230 nan 0.000 0.483 257 I N 5.454 125.926 120.570 -0.164 0.000 2.389 257 I HA 0.310 4.515 4.170 0.057 0.000 0.288 257 I C -0.029 176.015 176.117 -0.121 0.000 0.999 257 I CA -0.430 60.721 61.300 -0.247 0.000 1.129 257 I CB 1.483 39.254 38.000 -0.381 0.000 1.288 257 I HN 0.669 nan 8.210 nan 0.000 0.444 258 N N 4.832 123.486 118.700 -0.077 0.000 2.459 258 N HA 0.496 5.270 4.740 0.057 0.000 0.288 258 N C -1.185 174.330 175.510 0.008 0.000 1.186 258 N CA -0.577 52.465 53.050 -0.013 0.000 0.917 258 N CB 1.561 40.065 38.487 0.027 0.000 1.219 258 N HN 0.552 nan 8.380 nan 0.000 0.525 259 E N 0.453 120.673 120.200 0.032 0.000 2.340 259 E HA 0.263 4.647 4.350 0.057 0.000 0.273 259 E C -1.290 175.352 176.600 0.070 0.000 0.891 259 E CA -0.789 55.643 56.400 0.053 0.000 0.757 259 E CB 1.708 31.425 29.700 0.027 0.000 1.231 259 E HN 0.685 nan 8.360 nan 0.000 0.439 260 N N -0.096 118.658 118.700 0.090 0.000 2.746 260 N HA -0.153 4.621 4.740 0.057 0.000 0.250 260 N C -1.285 174.269 175.510 0.073 0.000 1.055 260 N CA -0.098 52.994 53.050 0.070 0.000 0.699 260 N CB -0.772 37.739 38.487 0.041 0.000 0.919 260 N HN 0.046 nan 8.380 nan 0.000 0.548 261 V N 1.303 121.296 119.914 0.131 0.000 2.435 261 V HA 0.136 4.290 4.120 0.057 0.000 0.290 261 V C 1.375 177.502 176.094 0.055 0.000 1.030 261 V CA -0.418 61.968 62.300 0.144 0.000 0.881 261 V CB 1.787 33.764 31.823 0.257 0.000 0.983 261 V HN 0.361 nan 8.190 nan 0.000 0.445 262 Q N 2.943 122.739 119.800 -0.006 0.000 2.212 262 Q HA 0.113 4.487 4.340 0.057 0.000 0.199 262 Q C 0.746 176.745 176.000 -0.003 0.000 0.950 262 Q CA 0.815 56.566 55.803 -0.088 0.000 0.863 262 Q CB 0.609 29.318 28.738 -0.048 0.000 0.944 262 Q HN 0.580 nan 8.270 nan 0.000 0.465 263 S N 0.510 116.275 115.700 0.108 0.000 2.649 263 S HA 0.367 4.871 4.470 0.057 0.000 0.274 263 S C -0.894 173.869 174.600 0.273 0.000 1.176 263 S CA -0.524 57.808 58.200 0.220 0.000 0.988 263 S CB 1.760 64.985 63.200 0.041 0.000 1.071 263 S HN 0.368 nan 8.310 nan 0.000 0.478 264 T N 2.834 117.629 114.554 0.403 0.000 2.918 264 T HA 0.656 5.040 4.350 0.057 0.000 0.286 264 T C -0.146 174.710 174.700 0.260 0.000 1.026 264 T CA -0.941 61.336 62.100 0.294 0.000 1.031 264 T CB 0.796 69.825 68.868 0.269 0.000 1.046 264 T HN 0.499 nan 8.240 nan 0.000 0.479 265 I N 2.465 123.142 120.570 0.179 0.000 2.441 265 I HA 0.274 4.478 4.170 0.057 0.000 0.287 265 I C -0.188 176.010 176.117 0.135 0.000 1.049 265 I CA -0.765 60.626 61.300 0.152 0.000 1.381 265 I CB 1.103 39.168 38.000 0.108 0.000 1.409 265 I HN 0.498 nan 8.210 nan 0.000 0.523 266 V N 9.191 129.186 119.914 0.135 0.000 2.350 266 V HA 0.287 4.442 4.120 0.057 0.000 0.285 266 V C -2.153 173.985 176.094 0.074 0.000 1.014 266 V CA -1.762 60.592 62.300 0.089 0.000 0.831 266 V CB 1.555 33.421 31.823 0.072 0.000 1.000 266 V HN 0.596 nan 8.190 nan 0.000 0.433 267 P HA 0.151 nan 4.420 nan 0.000 0.269 267 P C -0.156 177.171 177.300 0.044 0.000 1.217 267 P CA 0.023 63.157 63.100 0.057 0.000 0.783 267 P CB 0.547 32.283 31.700 0.060 0.000 0.898 268 A N 2.162 125.004 122.820 0.036 0.000 2.477 268 A HA 0.435 4.789 4.320 0.057 0.000 0.246 268 A C 1.465 179.071 177.584 0.036 0.000 1.078 268 A CA 0.524 52.569 52.037 0.013 0.000 0.770 268 A CB -1.389 17.617 19.000 0.010 0.000 1.011 268 A HN 0.872 nan 8.150 nan 0.000 0.494 269 G N 1.313 110.118 108.800 0.009 0.000 2.203 269 G HA2 0.066 4.060 3.960 0.057 0.000 0.263 269 G HA3 0.066 4.060 3.960 0.057 0.000 0.263 269 G C 0.736 175.744 174.900 0.180 0.000 1.012 269 G CA 0.995 46.157 45.100 0.103 0.000 0.749 269 G HN 1.928 nan 8.290 nan 0.000 0.512 270 G N -1.460 107.394 108.800 0.090 0.000 3.013 270 G HA2 0.989 4.983 3.960 0.057 0.000 0.278 270 G HA3 0.989 4.983 3.960 0.057 0.000 0.278 270 G C -0.130 174.795 174.900 0.042 0.000 1.353 270 G CA 0.517 45.673 45.100 0.094 0.000 1.043 270 G HN 1.655 nan 8.290 nan 0.000 0.523 271 S N -2.285 113.430 115.700 0.024 0.000 2.776 271 S HA 0.915 5.419 4.470 0.057 0.000 0.292 271 S C -0.718 173.871 174.600 -0.018 0.000 1.187 271 S CA -0.048 58.146 58.200 -0.010 0.000 0.834 271 S CB 1.593 64.780 63.200 -0.021 0.000 1.199 271 S HN 2.357 nan 8.310 nan 0.000 0.514 272 A N 0.004 122.795 122.820 -0.048 0.000 2.605 272 A HA 0.736 5.090 4.320 0.057 0.000 0.294 272 A C -1.725 175.802 177.584 -0.094 0.000 1.062 272 A CA -0.739 51.271 52.037 -0.046 0.000 0.682 272 A CB 0.831 19.804 19.000 -0.045 0.000 1.278 272 A HN 0.873 nan 8.150 nan 0.000 0.410 273 I N 1.858 122.387 120.570 -0.069 0.000 2.418 273 I HA 0.552 4.756 4.170 0.057 0.000 0.287 273 I C -0.448 175.617 176.117 -0.086 0.000 1.008 273 I CA -1.061 60.138 61.300 -0.169 0.000 1.104 273 I CB 1.943 39.721 38.000 -0.369 0.000 1.264 273 I HN 0.619 nan 8.210 nan 0.000 0.438 274 V N 2.137 121.930 119.914 -0.201 0.000 2.680 274 V HA 0.665 4.819 4.120 0.057 0.000 0.309 274 V C -0.692 175.358 176.094 -0.073 0.000 1.052 274 V CA -0.470 61.703 62.300 -0.212 0.000 0.908 274 V CB 2.001 33.424 31.823 -0.666 0.000 1.001 274 V HN 0.762 nan 8.190 nan 0.000 0.431 275 E N 3.573 123.810 120.200 0.061 0.000 2.256 275 E HA 0.756 5.140 4.350 0.057 0.000 0.268 275 E C -1.647 175.093 176.600 0.232 0.000 0.877 275 E CA -0.480 55.937 56.400 0.029 0.000 0.757 275 E CB 2.562 32.276 29.700 0.023 0.000 1.183 275 E HN 0.824 nan 8.360 nan 0.000 0.418 276 F N -0.011 119.990 119.950 0.084 0.000 2.641 276 F HA 0.509 5.069 4.527 0.055 0.000 0.308 276 F C -1.148 174.664 175.800 0.021 0.000 1.105 276 F CA -1.241 56.808 58.000 0.082 0.000 0.964 276 F CB 1.132 40.214 39.000 0.136 0.000 1.294 276 F HN 0.087 nan 8.300 nan 0.000 0.442 277 K N 2.499 123.003 120.400 0.173 0.000 2.211 277 K HA 0.629 4.983 4.320 0.057 0.000 0.275 277 K C -1.486 175.186 176.600 0.120 0.000 1.024 277 K CA -0.676 55.651 56.287 0.065 0.000 0.887 277 K CB 1.632 34.161 32.500 0.047 0.000 1.084 277 K HN 0.734 nan 8.250 nan 0.000 0.463 278 V N 5.594 125.544 119.914 0.060 0.000 2.322 278 V HA 0.039 4.194 4.120 0.057 0.000 0.258 278 V C -0.036 176.072 176.094 0.023 0.000 1.074 278 V CA -0.444 61.863 62.300 0.012 0.000 0.909 278 V CB 0.604 32.403 31.823 -0.039 0.000 1.090 278 V HN 0.854 nan 8.190 nan 0.000 0.486 279 D N 3.503 123.925 120.400 0.037 0.000 2.349 279 D HA 0.123 4.797 4.640 0.057 0.000 0.215 279 D C 0.516 176.858 176.300 0.070 0.000 1.016 279 D CA 0.295 54.324 54.000 0.049 0.000 0.870 279 D CB 0.598 41.425 40.800 0.044 0.000 0.917 279 D HN 0.565 nan 8.370 nan 0.000 0.524 280 I N -1.756 118.879 120.570 0.108 0.000 2.619 280 I HA 0.481 4.685 4.170 0.057 0.000 0.292 280 I C -3.027 173.216 176.117 0.210 0.000 1.100 280 I CA -2.663 58.717 61.300 0.134 0.000 1.043 280 I CB 2.652 40.726 38.000 0.124 0.000 1.239 280 I HN -0.380 nan 8.210 nan 0.000 0.420 281 P HA 0.446 nan 4.420 nan 0.000 0.269 281 P C -0.111 177.272 177.300 0.137 0.000 1.211 281 P CA 0.474 63.667 63.100 0.155 0.000 0.781 281 P CB 0.520 32.271 31.700 0.086 0.000 0.877 282 G N 0.470 109.327 108.800 0.096 0.000 2.369 282 G HA2 0.013 4.007 3.960 0.057 0.000 0.295 282 G HA3 0.013 4.007 3.960 0.057 0.000 0.295 282 G C -1.774 173.022 174.900 -0.173 0.000 1.298 282 G CA -0.807 44.233 45.100 -0.099 0.000 0.940 282 G HN 0.457 nan 8.290 nan 0.000 0.536 283 N N 0.152 118.649 118.700 -0.338 0.000 2.424 283 N HA 0.551 5.325 4.740 0.057 0.000 0.271 283 N C -1.460 173.767 175.510 -0.471 0.000 0.985 283 N CA -0.101 52.804 53.050 -0.242 0.000 0.921 283 N CB 1.372 39.785 38.487 -0.122 0.000 1.149 283 N HN 0.402 nan 8.380 nan 0.000 0.492 284 Y N -0.030 120.259 120.300 -0.018 0.000 2.352 284 Y HA 0.286 4.869 4.550 0.055 0.000 0.339 284 Y C 1.054 176.917 175.900 -0.062 0.000 0.992 284 Y CA -0.804 57.264 58.100 -0.055 0.000 1.100 284 Y CB 1.752 40.174 38.460 -0.063 0.000 1.192 284 Y HN 0.269 nan 8.280 nan 0.000 0.458 285 T N 4.754 119.320 114.554 0.020 0.000 2.779 285 T HA 0.614 4.998 4.350 0.057 0.000 0.280 285 T C -0.740 173.927 174.700 -0.056 0.000 0.987 285 T CA -0.830 61.267 62.100 -0.004 0.000 0.966 285 T CB -0.032 68.841 68.868 0.007 0.000 0.933 285 T HN 0.559 nan 8.240 nan 0.000 0.442 286 L N 5.143 126.331 121.223 -0.059 0.000 2.349 286 L HA 0.813 5.187 4.340 0.057 0.000 0.275 286 L C 0.281 177.184 176.870 0.055 0.000 1.115 286 L CA -1.024 53.730 54.840 -0.143 0.000 0.820 286 L CB 0.690 42.635 42.059 -0.189 0.000 1.135 286 L HN 0.624 nan 8.230 nan 0.000 0.445 287 V N -1.549 118.382 119.914 0.029 0.000 3.206 287 V HA 0.507 4.661 4.120 0.057 0.000 0.305 287 V C -1.298 174.946 176.094 0.251 0.000 1.257 287 V CA -0.873 61.527 62.300 0.166 0.000 1.057 287 V CB 2.313 34.078 31.823 -0.095 0.000 1.075 287 V HN 0.731 nan 8.190 nan 0.000 0.443 288 D N 0.599 121.112 120.400 0.188 0.000 2.313 288 D HA 0.251 4.926 4.640 0.057 0.000 0.239 288 D C 0.559 176.930 176.300 0.118 0.000 1.142 288 D CA 0.026 54.154 54.000 0.212 0.000 0.847 288 D CB 0.939 41.800 40.800 0.102 0.000 1.082 288 D HN 0.802 nan 8.370 nan 0.000 0.480 289 H N 2.501 121.633 119.070 0.104 0.000 2.563 289 H HA 0.024 4.612 4.556 0.055 0.000 0.272 289 H C -0.003 175.354 175.328 0.048 0.000 1.005 289 H CA 0.402 56.474 56.048 0.041 0.000 1.171 289 H CB 0.412 30.151 29.762 -0.039 0.000 1.351 289 H HN 0.159 nan 8.280 nan 0.000 0.602 290 S N 2.035 117.841 115.700 0.177 0.000 4.139 290 S HA 0.037 4.541 4.470 0.057 0.000 0.215 290 S C 1.771 176.447 174.600 0.128 0.000 1.390 290 S CA -0.452 57.845 58.200 0.161 0.000 0.885 290 S CB -0.390 62.887 63.200 0.129 0.000 1.560 290 S HN 0.307 nan 8.310 nan 0.000 0.449 291 I N 1.441 122.069 120.570 0.097 0.000 2.237 291 I HA -0.308 3.896 4.170 0.057 0.000 0.245 291 I C 1.668 177.767 176.117 -0.029 0.000 1.013 291 I CA 1.999 63.293 61.300 -0.009 0.000 1.298 291 I CB -0.941 37.022 38.000 -0.061 0.000 0.995 291 I HN 0.520 nan 8.210 nan 0.000 0.422 292 F N 0.505 120.491 119.950 0.060 0.000 2.365 292 F HA -0.143 4.415 4.527 0.051 0.000 0.300 292 F C 2.537 178.334 175.800 -0.004 0.000 1.090 292 F CA 0.918 58.946 58.000 0.046 0.000 1.408 292 F CB -0.423 38.589 39.000 0.020 0.000 1.060 292 F HN 0.092 nan 8.300 nan 0.000 0.534 293 R N -0.150 120.412 120.500 0.103 0.000 2.092 293 R HA -0.060 4.314 4.340 0.057 0.000 0.231 293 R C 2.460 178.699 176.300 -0.102 0.000 1.119 293 R CA 1.116 57.213 56.100 -0.004 0.000 0.970 293 R CB -0.672 29.616 30.300 -0.019 0.000 0.864 293 R HN 0.259 nan 8.270 nan 0.000 0.440 294 A N 0.738 123.458 122.820 -0.167 0.000 1.841 294 A HA -0.086 4.268 4.320 0.057 0.000 0.214 294 A C 1.686 178.967 177.584 -0.504 0.000 1.195 294 A CA 1.097 52.902 52.037 -0.386 0.000 0.611 294 A CB -0.512 18.160 19.000 -0.546 0.000 0.835 294 A HN 0.246 nan 8.150 nan 0.000 0.443 295 F N -0.126 119.753 119.950 -0.117 0.000 2.797 295 F HA 0.144 4.705 4.527 0.056 0.000 0.302 295 F C 1.869 177.625 175.800 -0.075 0.000 1.130 295 F CA 0.428 58.361 58.000 -0.113 0.000 1.387 295 F CB 0.204 39.096 39.000 -0.179 0.000 1.107 295 F HN 0.261 nan 8.300 nan 0.000 0.577 296 N N -0.690 118.045 118.700 0.057 0.000 2.266 296 N HA 0.080 4.854 4.740 0.057 0.000 0.217 296 N C 1.044 176.537 175.510 -0.030 0.000 1.211 296 N CA 0.264 53.348 53.050 0.057 0.000 0.881 296 N CB 0.443 39.027 38.487 0.162 0.000 1.153 296 N HN 0.251 nan 8.380 nan 0.000 0.489 297 K N 0.179 120.543 120.400 -0.060 0.000 2.402 297 K HA 0.258 4.612 4.320 0.057 0.000 0.204 297 K C 0.601 177.152 176.600 -0.081 0.000 1.056 297 K CA 0.293 56.508 56.287 -0.121 0.000 1.069 297 K CB 1.672 34.103 32.500 -0.114 0.000 0.888 297 K HN 0.145 nan 8.250 nan 0.000 0.546 298 G N 1.414 110.165 108.800 -0.082 0.000 2.179 298 G HA2 -0.277 3.718 3.960 0.057 0.000 0.220 298 G HA3 -0.277 3.718 3.960 0.057 0.000 0.220 298 G C 0.392 175.192 174.900 -0.166 0.000 0.990 298 G CA -0.054 45.004 45.100 -0.070 0.000 0.646 298 G HN 0.320 nan 8.290 nan 0.000 0.517 299 A N 0.425 123.083 122.820 -0.270 0.000 3.048 299 A HA 0.664 5.018 4.320 0.057 0.000 0.264 299 A C 0.213 177.633 177.584 -0.274 0.000 1.796 299 A CA 0.725 52.451 52.037 -0.519 0.000 1.445 299 A CB -0.333 18.372 19.000 -0.492 0.000 1.074 299 A HN 1.355 nan 8.150 nan 0.000 0.621 300 L N 0.981 122.167 121.223 -0.062 0.000 2.470 300 L HA 0.767 5.142 4.340 0.057 0.000 0.268 300 L C -0.038 176.968 176.870 0.226 0.000 0.964 300 L CA -0.370 54.507 54.840 0.060 0.000 0.839 300 L CB 1.976 43.924 42.059 -0.185 0.000 1.276 300 L HN 0.446 nan 8.230 nan 0.000 0.403 301 G N 3.101 112.045 108.800 0.239 0.000 2.658 301 G HA2 0.676 4.670 3.960 0.057 0.000 0.292 301 G HA3 0.676 4.670 3.960 0.057 0.000 0.292 301 G C -1.864 173.054 174.900 0.031 0.000 1.320 301 G CA -0.456 44.720 45.100 0.127 0.000 0.933 301 G HN 0.535 nan 8.290 nan 0.000 0.476 302 Q N -0.790 119.011 119.800 0.002 0.000 2.372 302 Q HA 0.527 4.901 4.340 0.057 0.000 0.273 302 Q C -1.691 174.294 176.000 -0.025 0.000 1.078 302 Q CA -0.873 54.930 55.803 0.000 0.000 0.806 302 Q CB 3.123 31.866 28.738 0.008 0.000 1.332 302 Q HN 0.376 nan 8.270 nan 0.000 0.435 303 L N 1.991 123.234 121.223 0.033 0.000 2.342 303 L HA 0.432 4.806 4.340 0.057 0.000 0.276 303 L C -1.402 175.556 176.870 0.147 0.000 0.997 303 L CA -0.188 54.678 54.840 0.043 0.000 0.838 303 L CB 1.150 43.274 42.059 0.108 0.000 1.224 303 L HN 0.413 nan 8.230 nan 0.000 0.416 304 K N 4.307 124.762 120.400 0.092 0.000 2.253 304 K HA 0.582 4.937 4.320 0.057 0.000 0.277 304 K C -1.089 175.600 176.600 0.148 0.000 1.053 304 K CA -0.538 55.815 56.287 0.111 0.000 0.892 304 K CB 1.645 34.181 32.500 0.060 0.000 1.102 304 K HN 0.422 nan 8.250 nan 0.000 0.469 305 V N 3.519 123.557 119.914 0.206 0.000 2.398 305 V HA 0.219 4.373 4.120 0.057 0.000 0.286 305 V C -0.037 176.141 176.094 0.139 0.000 1.026 305 V CA -0.758 61.657 62.300 0.193 0.000 0.868 305 V CB 1.423 33.409 31.823 0.272 0.000 0.982 305 V HN 0.737 nan 8.190 nan 0.000 0.443 306 E N 2.084 122.346 120.200 0.103 0.000 2.227 306 E HA 0.807 5.192 4.350 0.057 0.000 0.268 306 E C 0.400 177.042 176.600 0.071 0.000 0.990 306 E CA 0.181 56.627 56.400 0.077 0.000 0.856 306 E CB 2.131 31.868 29.700 0.061 0.000 1.159 306 E HN 0.951 nan 8.360 nan 0.000 0.401 307 G N 0.161 108.995 108.800 0.057 0.000 2.403 307 G HA2 0.396 4.390 3.960 0.057 0.000 0.223 307 G HA3 0.396 4.390 3.960 0.057 0.000 0.223 307 G C -1.752 173.174 174.900 0.043 0.000 1.287 307 G CA -0.252 44.878 45.100 0.050 0.000 0.982 307 G HN 0.652 nan 8.290 nan 0.000 0.471 308 A N -0.187 122.657 122.820 0.041 0.000 2.375 308 A HA 0.766 5.120 4.320 0.057 0.000 0.295 308 A C -0.121 177.485 177.584 0.035 0.000 1.066 308 A CA -0.185 51.872 52.037 0.034 0.000 0.722 308 A CB 0.849 19.865 19.000 0.027 0.000 1.206 308 A HN 0.753 nan 8.150 nan 0.000 0.435 309 E N 1.565 121.784 120.200 0.033 0.000 2.892 309 E HA -0.127 4.257 4.350 0.057 0.000 0.273 309 E C -0.256 176.361 176.600 0.028 0.000 0.921 309 E CA 0.711 57.129 56.400 0.031 0.000 0.968 309 E CB 0.338 30.051 29.700 0.022 0.000 0.941 309 E HN 0.484 nan 8.360 nan 0.000 0.492 310 N N 3.839 122.557 118.700 0.030 0.000 2.577 310 N HA 0.191 4.965 4.740 0.057 0.000 0.275 310 N C -2.445 173.079 175.510 0.023 0.000 1.091 310 N CA -2.029 51.036 53.050 0.026 0.000 0.843 310 N CB 1.453 39.958 38.487 0.029 0.000 1.295 310 N HN 0.063 nan 8.380 nan 0.000 0.530 311 P HA -0.012 nan 4.420 nan 0.000 0.228 311 P C 0.553 177.861 177.300 0.013 0.000 1.151 311 P CA 0.948 64.056 63.100 0.014 0.000 0.770 311 P CB 0.508 32.214 31.700 0.010 0.000 0.786 312 E N -1.126 119.083 120.200 0.015 0.000 2.358 312 E HA -0.066 4.318 4.350 0.057 0.000 0.195 312 E C 1.435 178.045 176.600 0.017 0.000 1.010 312 E CA 0.549 56.957 56.400 0.014 0.000 0.856 312 E CB -0.085 29.623 29.700 0.014 0.000 0.795 312 E HN 0.244 nan 8.360 nan 0.000 0.504 313 I N -0.314 120.269 120.570 0.021 0.000 2.556 313 I HA 0.138 4.342 4.170 0.057 0.000 0.251 313 I C 1.080 177.211 176.117 0.023 0.000 1.105 313 I CA 0.849 62.164 61.300 0.026 0.000 1.436 313 I CB -0.201 37.821 38.000 0.037 0.000 1.139 313 I HN 0.097 nan 8.210 nan 0.000 0.438 314 M N 0.000 119.613 119.600 0.021 0.000 2.572 314 M HA 0.000 4.514 4.480 0.057 0.000 0.227 314 M CA 0.000 55.309 55.300 0.015 0.000 0.988 314 M CB 0.000 32.610 32.600 0.017 0.000 1.302 314 M HN 0.000 nan 8.290 nan 0.000 0.411