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 2x71_1_B DATA FIRST_RESID 31 DATA SEQUENCE DDFAKLEEQF DAKLGIFALD TGTNRTVXTY RPDERFAFAS TIKALTVGVL DATA SEQUENCE LQQXXKSIED LNQRITYTRD DLVNYNPITE KHVDTGMTLK ELADASLRYS DATA SEQUENCE DNTAQNLILK QIGGPESLKK ELRKIGDEVT NPERFEPELN EVNPGETQDT DATA SEQUENCE STARALATSL QAFALEDKLP SEKRELLIDW MKRNTTGDAL IRAGVPEGWE DATA SEQUENCE VADKTGAGXS YGTRNDIAII WPXPKGDPVV LAVLSSRDKK DAKYDDKLIA DATA SEQUENCE EATKVVVKAL 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.249 176.300 -0.085 0.000 2.045 31 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 31 D CB 0.000 40.804 40.800 0.007 0.000 0.688 32 D N -0.659 119.608 120.400 -0.221 0.000 2.144 32 D HA -0.041 4.598 4.640 -0.001 0.000 0.200 32 D C 1.669 177.818 176.300 -0.251 0.000 0.978 32 D CA 1.112 54.951 54.000 -0.268 0.000 0.833 32 D CB -0.133 40.432 40.800 -0.391 0.000 0.961 32 D HN 0.212 nan 8.370 nan 0.000 0.470 33 F N 1.857 121.636 119.950 -0.286 0.000 2.134 33 F HA -0.089 4.437 4.527 -0.001 0.000 0.299 33 F C 2.619 178.170 175.800 -0.415 0.000 1.097 33 F CA 0.527 58.202 58.000 -0.543 0.000 1.264 33 F CB -1.126 37.130 39.000 -1.239 0.000 1.001 33 F HN -0.093 nan 8.300 nan 0.000 0.479 34 A N -0.000 122.779 122.820 -0.067 0.000 1.908 34 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 34 A C 2.289 179.923 177.584 0.083 0.000 1.181 34 A CA 1.833 53.938 52.037 0.114 0.000 0.627 34 A CB -0.710 18.395 19.000 0.174 0.000 0.818 34 A HN 0.337 nan 8.150 nan 0.000 0.445 35 K N -0.477 119.946 120.400 0.037 0.000 2.032 35 K HA -0.087 4.233 4.320 -0.001 0.000 0.209 35 K C 1.898 178.546 176.600 0.080 0.000 1.048 35 K CA 1.539 57.849 56.287 0.038 0.000 0.927 35 K CB -0.423 32.078 32.500 0.002 0.000 0.712 35 K HN 0.483 nan 8.250 nan 0.000 0.441 36 L N 1.029 122.317 121.223 0.109 0.000 2.046 36 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 36 L C 2.348 179.383 176.870 0.274 0.000 1.077 36 L CA 1.357 56.339 54.840 0.237 0.000 0.747 36 L CB -0.455 41.719 42.059 0.190 0.000 0.896 36 L HN 0.254 nan 8.230 nan 0.000 0.432 37 E N 0.315 120.626 120.200 0.185 0.000 2.049 37 E HA -0.292 4.058 4.350 -0.001 0.000 0.198 37 E C 2.031 178.734 176.600 0.171 0.000 1.007 37 E CA 1.996 58.512 56.400 0.193 0.000 0.809 37 E CB -0.151 29.671 29.700 0.202 0.000 0.749 37 E HN 0.667 nan 8.360 nan 0.000 0.450 38 E N 1.007 121.283 120.200 0.127 0.000 2.051 38 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 38 E C 2.131 178.762 176.600 0.051 0.000 0.991 38 E CA 1.073 57.523 56.400 0.083 0.000 0.799 38 E CB -0.302 29.433 29.700 0.058 0.000 0.748 38 E HN 0.244 nan 8.360 nan 0.000 0.449 39 Q N -0.141 119.680 119.800 0.035 0.000 2.079 39 Q HA -0.067 4.272 4.340 -0.001 0.000 0.200 39 Q C 1.453 177.323 176.000 -0.217 0.000 0.974 39 Q CA 1.363 57.101 55.803 -0.109 0.000 0.840 39 Q CB -0.064 28.578 28.738 -0.160 0.000 0.898 39 Q HN 0.314 nan 8.270 nan 0.000 0.430 40 F N 0.309 120.283 119.950 0.040 0.000 2.765 40 F HA 0.064 4.590 4.527 -0.001 0.000 0.302 40 F C 0.094 175.929 175.800 0.059 0.000 1.111 40 F CA 0.108 58.137 58.000 0.048 0.000 1.359 40 F CB 0.337 39.370 39.000 0.054 0.000 1.097 40 F HN -0.010 nan 8.300 nan 0.000 0.577 41 D N 1.020 121.524 120.400 0.174 0.000 2.735 41 D HA -0.162 4.478 4.640 -0.001 0.000 0.235 41 D C -0.373 176.028 176.300 0.168 0.000 1.175 41 D CA 0.765 54.847 54.000 0.137 0.000 0.683 41 D CB -0.721 40.135 40.800 0.093 0.000 1.008 41 D HN 0.370 nan 8.370 nan 0.000 0.416 42 A N 0.848 123.783 122.820 0.192 0.000 2.593 42 A HA 0.717 5.037 4.320 -0.001 0.000 0.290 42 A C -0.729 176.978 177.584 0.205 0.000 1.126 42 A CA -0.726 51.430 52.037 0.197 0.000 0.695 42 A CB 1.456 20.576 19.000 0.201 0.000 1.290 42 A HN 0.222 nan 8.150 nan 0.000 0.414 43 K N 0.653 121.198 120.400 0.241 0.000 2.182 43 K HA 0.738 5.058 4.320 -0.001 0.000 0.262 43 K C -1.544 175.274 176.600 0.363 0.000 0.957 43 K CA -0.395 56.074 56.287 0.304 0.000 0.842 43 K CB 0.951 33.611 32.500 0.267 0.000 1.099 43 K HN 0.610 nan 8.250 nan 0.000 0.438 44 L N 2.572 123.996 121.223 0.335 0.000 2.329 44 L HA 0.540 4.879 4.340 -0.001 0.000 0.279 44 L C 0.085 177.067 176.870 0.186 0.000 1.014 44 L CA -0.856 54.065 54.840 0.135 0.000 0.814 44 L CB 2.093 44.165 42.059 0.022 0.000 1.257 44 L HN 0.849 nan 8.230 nan 0.000 0.424 45 G N 4.859 113.517 108.800 -0.237 0.000 2.605 45 G HA2 0.618 4.577 3.960 -0.001 0.000 0.304 45 G HA3 0.618 4.577 3.960 -0.001 0.000 0.304 45 G C -0.818 173.965 174.900 -0.195 0.000 1.333 45 G CA -0.254 44.760 45.100 -0.144 0.000 0.973 45 G HN 0.267 nan 8.290 nan 0.000 0.507 46 I N 2.416 122.926 120.570 -0.100 0.000 2.436 46 I HA 0.515 4.684 4.170 -0.001 0.000 0.289 46 I C -1.357 174.775 176.117 0.024 0.000 1.010 46 I CA -0.969 60.235 61.300 -0.159 0.000 1.098 46 I CB 1.674 39.398 38.000 -0.460 0.000 1.266 46 I HN 0.421 nan 8.210 nan 0.000 0.434 47 F N 5.396 125.287 119.950 -0.098 0.000 2.585 47 F HA 0.738 5.265 4.527 -0.001 0.000 0.319 47 F C -0.901 174.874 175.800 -0.042 0.000 1.165 47 F CA -0.383 57.586 58.000 -0.051 0.000 0.949 47 F CB 1.615 40.594 39.000 -0.034 0.000 1.218 47 F HN 0.528 nan 8.300 nan 0.000 0.453 48 A N 5.933 128.333 122.820 -0.701 0.000 2.371 48 A HA 0.810 5.130 4.320 -0.001 0.000 0.311 48 A C -2.355 174.832 177.584 -0.662 0.000 1.068 48 A CA -0.648 51.113 52.037 -0.459 0.000 0.744 48 A CB 1.627 20.495 19.000 -0.220 0.000 1.239 48 A HN 0.859 nan 8.150 nan 0.000 0.435 49 L N 2.043 123.058 121.223 -0.347 0.000 2.404 49 L HA 0.495 4.835 4.340 -0.001 0.000 0.272 49 L C -1.004 175.805 176.870 -0.103 0.000 0.980 49 L CA -0.264 54.451 54.840 -0.209 0.000 0.836 49 L CB 1.779 43.834 42.059 -0.007 0.000 1.238 49 L HN 0.679 nan 8.230 nan 0.000 0.408 50 D N 2.628 122.978 120.400 -0.085 0.000 2.338 50 D HA 0.062 4.702 4.640 -0.001 0.000 0.255 50 D C 1.134 177.406 176.300 -0.046 0.000 1.237 50 D CA 0.507 54.471 54.000 -0.060 0.000 0.883 50 D CB 1.529 42.306 40.800 -0.038 0.000 1.087 50 D HN 0.760 nan 8.370 nan 0.000 0.485 51 T N 0.228 114.749 114.554 -0.055 0.000 3.055 51 T HA 0.035 4.385 4.350 -0.001 0.000 0.265 51 T C 1.693 176.378 174.700 -0.025 0.000 1.111 51 T CA 0.680 62.760 62.100 -0.034 0.000 1.118 51 T CB 0.083 68.925 68.868 -0.043 0.000 0.909 51 T HN 0.319 nan 8.240 nan 0.000 0.501 52 G N 1.306 110.087 108.800 -0.032 0.000 2.603 52 G HA2 0.071 4.030 3.960 -0.001 0.000 0.214 52 G HA3 0.071 4.030 3.960 -0.001 0.000 0.214 52 G C 1.571 176.461 174.900 -0.015 0.000 1.140 52 G CA 1.008 46.095 45.100 -0.022 0.000 0.800 52 G HN 0.668 nan 8.290 nan 0.000 0.533 53 T N -3.918 110.627 114.554 -0.016 0.000 2.975 53 T HA 0.130 4.479 4.350 -0.001 0.000 0.261 53 T C 1.091 175.788 174.700 -0.004 0.000 0.984 53 T CA 0.411 62.506 62.100 -0.009 0.000 0.911 53 T CB 0.128 68.991 68.868 -0.009 0.000 1.127 53 T HN 0.078 nan 8.240 nan 0.000 0.514 54 N N 1.395 120.092 118.700 -0.005 0.000 2.741 54 N HA -0.130 4.609 4.740 -0.001 0.000 0.250 54 N C -0.503 175.005 175.510 -0.002 0.000 1.115 54 N CA 0.492 53.545 53.050 0.005 0.000 0.724 54 N CB -1.056 37.441 38.487 0.016 0.000 1.090 54 N HN 0.636 nan 8.380 nan 0.000 0.558 55 R N 0.464 120.953 120.500 -0.018 0.000 2.410 55 R HA 0.390 4.729 4.340 -0.001 0.000 0.288 55 R C 0.692 176.949 176.300 -0.073 0.000 1.051 55 R CA 0.129 56.212 56.100 -0.027 0.000 1.021 55 R CB 0.894 31.183 30.300 -0.018 0.000 1.032 55 R HN 0.242 nan 8.270 nan 0.000 0.481 56 T N -1.427 113.074 114.554 -0.089 0.000 2.893 56 T HA 0.590 4.940 4.350 -0.001 0.000 0.291 56 T C -0.060 174.553 174.700 -0.146 0.000 1.028 56 T CA -0.777 61.198 62.100 -0.209 0.000 0.995 56 T CB 1.722 70.444 68.868 -0.244 0.000 1.051 56 T HN 0.175 nan 8.240 nan 0.000 0.470 60 Y N 1.935 122.181 120.300 -0.090 0.000 2.299 60 Y HA 0.479 5.028 4.550 -0.001 0.000 0.318 60 Y C 0.259 176.129 175.900 -0.051 0.000 1.205 60 Y CA -0.623 57.417 58.100 -0.100 0.000 1.106 60 Y CB 1.296 39.538 38.460 -0.363 0.000 1.246 60 Y HN 1.054 nan 8.280 nan 0.000 0.415 61 R N 4.252 124.570 120.500 -0.305 0.000 3.322 61 R HA -0.174 4.166 4.340 -0.001 0.000 0.253 61 R C -2.237 174.086 176.300 0.040 0.000 0.987 61 R CA 0.724 56.749 56.100 -0.126 0.000 0.666 61 R CB -0.932 29.330 30.300 -0.065 0.000 1.072 61 R HN 0.508 nan 8.270 nan 0.000 0.447 62 P HA -0.110 nan 4.420 nan 0.000 0.226 62 P C 0.192 177.528 177.300 0.060 0.000 1.153 62 P CA 1.066 64.234 63.100 0.112 0.000 0.777 62 P CB 0.281 32.104 31.700 0.204 0.000 0.794 63 D N -0.499 119.920 120.400 0.033 0.000 2.440 63 D HA 0.109 4.749 4.640 -0.001 0.000 0.216 63 D C 0.203 176.508 176.300 0.009 0.000 1.150 63 D CA 0.033 54.036 54.000 0.006 0.000 0.832 63 D CB 0.680 41.469 40.800 -0.019 0.000 0.992 63 D HN 0.307 nan 8.370 nan 0.000 0.502 64 E N 1.292 121.520 120.200 0.046 0.000 2.259 64 E HA 0.254 4.603 4.350 -0.001 0.000 0.281 64 E C 0.181 176.791 176.600 0.018 0.000 1.027 64 E CA -0.391 56.003 56.400 -0.010 0.000 0.838 64 E CB 1.688 31.360 29.700 -0.048 0.000 1.066 64 E HN -0.110 nan 8.360 nan 0.000 0.401 65 R N 2.410 122.839 120.500 -0.119 0.000 2.491 65 R HA 0.274 4.613 4.340 -0.001 0.000 0.283 65 R C -0.673 175.455 176.300 -0.288 0.000 1.072 65 R CA 0.254 56.298 56.100 -0.093 0.000 1.048 65 R CB 0.403 30.634 30.300 -0.115 0.000 0.983 65 R HN 0.326 nan 8.270 nan 0.000 0.450 66 F N 0.161 120.081 119.950 -0.051 0.000 2.576 66 F HA 0.373 4.900 4.527 -0.001 0.000 0.313 66 F C 0.256 175.995 175.800 -0.101 0.000 1.078 66 F CA -1.065 56.899 58.000 -0.060 0.000 0.921 66 F CB 1.570 40.555 39.000 -0.025 0.000 1.232 66 F HN 0.524 nan 8.300 nan 0.000 0.459 67 A N 2.384 125.218 122.820 0.024 0.000 2.561 67 A HA 0.126 4.445 4.320 -0.001 0.000 0.251 67 A C 0.790 178.364 177.584 -0.017 0.000 1.062 67 A CA 0.009 51.974 52.037 -0.121 0.000 0.761 67 A CB -0.639 18.315 19.000 -0.078 0.000 0.986 67 A HN 0.748 nan 8.150 nan 0.000 0.510 68 F N 2.408 122.388 119.950 0.050 0.000 2.325 68 F HA 0.346 4.872 4.527 -0.001 0.000 0.299 68 F C 1.310 177.110 175.800 -0.001 0.000 1.090 68 F CA 0.089 58.103 58.000 0.023 0.000 1.392 68 F CB -1.553 37.453 39.000 0.010 0.000 1.053 68 F HN 1.215 nan 8.300 nan 0.000 0.521 69 A N 0.644 123.656 122.820 0.319 0.000 5.695 69 A HA -0.328 3.992 4.320 -0.001 0.000 0.297 69 A C 1.724 179.449 177.584 0.236 0.000 1.947 69 A CA 1.819 53.982 52.037 0.211 0.000 0.717 69 A CB -2.155 16.890 19.000 0.077 0.000 1.252 69 A HN 0.477 nan 8.150 nan 0.000 0.378 70 S N 0.277 116.033 115.700 0.093 0.000 2.555 70 S HA 0.015 4.484 4.470 -0.001 0.000 0.230 70 S C 1.943 176.545 174.600 0.003 0.000 0.978 70 S CA 1.831 60.056 58.200 0.042 0.000 0.934 70 S CB -0.759 62.447 63.200 0.010 0.000 0.766 70 S HN 1.640 nan 8.310 nan 0.000 0.533 71 T N 0.393 114.956 114.554 0.015 0.000 2.822 71 T HA -0.106 4.244 4.350 -0.001 0.000 0.270 71 T C 1.578 176.211 174.700 -0.112 0.000 1.064 71 T CA 0.802 62.886 62.100 -0.027 0.000 1.131 71 T CB -0.514 68.355 68.868 0.002 0.000 0.858 71 T HN 0.293 nan 8.240 nan 0.000 0.483 72 I N 1.251 121.701 120.570 -0.200 0.000 2.567 72 I HA 0.000 4.169 4.170 -0.001 0.000 0.257 72 I C 2.208 178.172 176.117 -0.255 0.000 1.184 72 I CA 0.853 61.900 61.300 -0.422 0.000 1.451 72 I CB -0.396 37.136 38.000 -0.781 0.000 1.089 72 I HN 0.222 nan 8.210 nan 0.000 0.441 73 K N 0.133 120.442 120.400 -0.151 0.000 2.097 73 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 73 K C 2.166 178.682 176.600 -0.140 0.000 1.049 73 K CA 1.327 57.538 56.287 -0.127 0.000 0.933 73 K CB -0.309 32.144 32.500 -0.079 0.000 0.717 73 K HN 0.424 nan 8.250 nan 0.000 0.442 74 A N 1.042 123.793 122.820 -0.115 0.000 1.873 74 A HA -0.142 4.177 4.320 -0.001 0.000 0.215 74 A C 1.991 179.471 177.584 -0.175 0.000 1.186 74 A CA 1.223 53.204 52.037 -0.093 0.000 0.616 74 A CB -0.435 18.546 19.000 -0.032 0.000 0.823 74 A HN 0.093 nan 8.150 nan 0.000 0.442 75 L N -0.021 121.085 121.223 -0.194 0.000 2.083 75 L HA -0.111 4.228 4.340 -0.001 0.000 0.209 75 L C 2.683 179.312 176.870 -0.402 0.000 1.083 75 L CA 2.315 56.990 54.840 -0.276 0.000 0.752 75 L CB -1.270 40.700 42.059 -0.150 0.000 0.899 75 L HN 0.390 nan 8.230 nan 0.000 0.433 76 T N -1.425 112.957 114.554 -0.287 0.000 2.708 76 T HA -0.148 4.201 4.350 -0.001 0.000 0.266 76 T C 2.052 176.600 174.700 -0.253 0.000 1.037 76 T CA 1.433 63.384 62.100 -0.247 0.000 1.146 76 T CB -0.304 68.446 68.868 -0.197 0.000 0.865 76 T HN 0.091 nan 8.240 nan 0.000 0.435 77 V N 1.442 121.213 119.914 -0.238 0.000 2.427 77 V HA -0.083 4.036 4.120 -0.001 0.000 0.248 77 V C 2.850 178.803 176.094 -0.234 0.000 1.051 77 V CA 1.820 64.010 62.300 -0.183 0.000 1.048 77 V CB -1.365 30.384 31.823 -0.123 0.000 0.666 77 V HN 0.607 nan 8.190 nan 0.000 0.456 78 G N -0.064 108.439 108.800 -0.495 0.000 2.476 78 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 78 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 78 G C 1.642 176.100 174.900 -0.736 0.000 1.164 78 G CA 1.443 45.960 45.100 -0.971 0.000 0.768 78 G HN 0.412 nan 8.290 nan 0.000 0.560 79 V N 0.496 120.051 119.914 -0.597 0.000 2.548 79 V HA -0.049 4.070 4.120 -0.001 0.000 0.249 79 V C 2.626 178.670 176.094 -0.084 0.000 1.055 79 V CA 1.388 63.578 62.300 -0.183 0.000 1.065 79 V CB -0.181 31.577 31.823 -0.107 0.000 0.681 79 V HN 0.354 nan 8.190 nan 0.000 0.462 80 L N -0.204 120.953 121.223 -0.110 0.000 2.046 80 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 80 L C 2.178 179.048 176.870 0.000 0.000 1.077 80 L CA 1.943 56.756 54.840 -0.046 0.000 0.747 80 L CB -0.417 41.609 42.059 -0.056 0.000 0.896 80 L HN 0.199 nan 8.230 nan 0.000 0.432 81 L N -1.065 120.162 121.223 0.007 0.000 2.141 81 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 81 L C 2.627 179.536 176.870 0.065 0.000 1.094 81 L CA 1.141 56.016 54.840 0.057 0.000 0.763 81 L CB -0.557 41.551 42.059 0.080 0.000 0.908 81 L HN 0.414 nan 8.230 nan 0.000 0.437 82 Q N -0.364 119.480 119.800 0.074 0.000 2.096 82 Q HA -0.158 4.181 4.340 -0.001 0.000 0.204 82 Q C 0.837 176.874 176.000 0.062 0.000 0.982 82 Q CA 1.188 57.048 55.803 0.096 0.000 0.850 82 Q CB 0.061 28.880 28.738 0.135 0.000 0.901 82 Q HN 0.580 nan 8.270 nan 0.000 0.422 87 S N 0.845 116.566 115.700 0.036 0.000 2.645 87 S HA 0.363 4.833 4.470 -0.001 0.000 0.266 87 S C 1.653 176.277 174.600 0.040 0.000 1.258 87 S CA -0.835 57.385 58.200 0.033 0.000 0.990 87 S CB 0.528 63.743 63.200 0.025 0.000 0.967 87 S HN 0.495 nan 8.310 nan 0.000 0.556 88 I N 0.708 121.297 120.570 0.032 0.000 2.264 88 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 88 I C 2.690 178.829 176.117 0.037 0.000 1.111 88 I CA 2.135 63.455 61.300 0.033 0.000 1.382 88 I CB -1.618 36.389 38.000 0.010 0.000 1.060 88 I HN 0.910 nan 8.210 nan 0.000 0.418 89 E N 1.826 122.043 120.200 0.028 0.000 2.077 89 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 89 E C 1.691 178.310 176.600 0.031 0.000 0.989 89 E CA 1.771 58.186 56.400 0.026 0.000 0.800 89 E CB -0.169 29.543 29.700 0.020 0.000 0.746 89 E HN 0.339 nan 8.360 nan 0.000 0.452 90 D N 0.270 120.690 120.400 0.033 0.000 2.182 90 D HA -0.146 4.493 4.640 -0.001 0.000 0.201 90 D C 1.900 178.224 176.300 0.041 0.000 0.986 90 D CA 0.948 54.969 54.000 0.034 0.000 0.847 90 D CB -0.154 40.666 40.800 0.033 0.000 0.942 90 D HN 0.315 nan 8.370 nan 0.000 0.467 91 L N 0.250 121.506 121.223 0.055 0.000 2.275 91 L HA -0.114 4.226 4.340 -0.001 0.000 0.215 91 L C 1.492 178.399 176.870 0.062 0.000 1.119 91 L CA 0.786 55.669 54.840 0.072 0.000 0.790 91 L CB -0.477 41.655 42.059 0.122 0.000 0.919 91 L HN 0.019 nan 8.230 nan 0.000 0.443 92 N N -0.478 118.252 118.700 0.050 0.000 2.459 92 N HA -0.120 4.619 4.740 -0.001 0.000 0.181 92 N C 0.766 176.295 175.510 0.032 0.000 1.046 92 N CA -0.074 53.000 53.050 0.040 0.000 0.904 92 N CB 0.032 38.540 38.487 0.034 0.000 0.964 92 N HN 0.312 nan 8.380 nan 0.000 0.444 93 Q N 2.094 121.913 119.800 0.031 0.000 2.320 93 Q HA -0.096 4.244 4.340 -0.001 0.000 0.311 93 Q C -0.188 175.829 176.000 0.028 0.000 1.083 93 Q CA 0.236 56.056 55.803 0.027 0.000 1.001 93 Q CB 0.432 29.186 28.738 0.027 0.000 1.074 93 Q HN 0.223 nan 8.270 nan 0.000 0.379 94 R N 4.564 125.080 120.500 0.026 0.000 2.347 94 R HA 0.204 4.544 4.340 -0.001 0.000 0.304 94 R C -0.589 175.734 176.300 0.038 0.000 1.072 94 R CA -0.370 55.747 56.100 0.028 0.000 0.980 94 R CB 0.502 30.814 30.300 0.020 0.000 0.986 94 R HN 0.541 nan 8.270 nan 0.000 0.448 95 I N 3.968 124.574 120.570 0.060 0.000 2.354 95 I HA 0.201 4.371 4.170 -0.001 0.000 0.292 95 I C 0.101 176.295 176.117 0.128 0.000 0.989 95 I CA -0.429 60.925 61.300 0.090 0.000 1.188 95 I CB 1.601 39.660 38.000 0.098 0.000 1.342 95 I HN 0.602 nan 8.210 nan 0.000 0.457 96 T N 7.599 122.206 114.554 0.088 0.000 2.799 96 T HA 0.587 4.936 4.350 -0.001 0.000 0.286 96 T C -0.508 174.266 174.700 0.123 0.000 0.973 96 T CA -0.147 61.974 62.100 0.034 0.000 1.035 96 T CB 0.676 69.538 68.868 -0.010 0.000 0.932 96 T HN 0.490 nan 8.240 nan 0.000 0.469 97 Y N -0.372 119.928 120.300 0.000 0.000 2.615 97 Y HA 0.797 5.347 4.550 -0.001 0.000 0.341 97 Y C 0.044 175.942 175.900 -0.003 0.000 1.089 97 Y CA -1.414 56.684 58.100 -0.003 0.000 1.049 97 Y CB 0.741 39.199 38.460 -0.003 0.000 1.296 97 Y HN 0.625 nan 8.280 nan 0.000 0.470 98 T N -2.001 112.629 114.554 0.126 0.000 2.919 98 T HA 0.371 4.721 4.350 -0.001 0.000 0.282 98 T C 0.730 175.496 174.700 0.111 0.000 1.020 98 T CA -1.002 61.120 62.100 0.036 0.000 0.994 98 T CB 1.871 70.752 68.868 0.022 0.000 1.180 98 T HN 0.895 nan 8.240 nan 0.000 0.566 99 R N -0.021 120.509 120.500 0.049 0.000 2.193 99 R HA -0.108 4.231 4.340 -0.001 0.000 0.229 99 R C 0.874 177.207 176.300 0.056 0.000 1.110 99 R CA 1.363 57.497 56.100 0.057 0.000 0.988 99 R CB -0.427 29.885 30.300 0.020 0.000 0.871 99 R HN 0.617 nan 8.270 nan 0.000 0.458 100 D N 0.597 121.024 120.400 0.044 0.000 2.183 100 D HA -0.109 4.531 4.640 -0.001 0.000 0.203 100 D C 1.134 177.452 176.300 0.030 0.000 0.969 100 D CA 0.911 54.928 54.000 0.028 0.000 0.842 100 D CB -0.134 40.674 40.800 0.014 0.000 0.957 100 D HN 0.228 nan 8.370 nan 0.000 0.484 101 D N 0.235 120.669 120.400 0.057 0.000 2.219 101 D HA -0.070 4.570 4.640 -0.001 0.000 0.205 101 D C 0.674 176.984 176.300 0.017 0.000 0.970 101 D CA 0.105 54.127 54.000 0.036 0.000 0.851 101 D CB -0.086 40.760 40.800 0.076 0.000 0.943 101 D HN 0.116 nan 8.370 nan 0.000 0.488 102 L N 1.331 122.583 121.223 0.048 0.000 2.578 102 L HA -0.049 4.291 4.340 -0.001 0.000 0.279 102 L C 1.132 178.012 176.870 0.017 0.000 1.227 102 L CA 0.204 55.060 54.840 0.026 0.000 0.900 102 L CB 0.264 42.353 42.059 0.050 0.000 1.144 102 L HN -0.121 nan 8.230 nan 0.000 0.496 103 V N 2.148 122.073 119.914 0.018 0.000 6.536 103 V HA 0.402 4.521 4.120 -0.001 0.000 0.272 103 V C 0.973 177.100 176.094 0.056 0.000 1.632 103 V CA 0.420 62.742 62.300 0.038 0.000 0.586 103 V CB 0.001 31.855 31.823 0.051 0.000 1.502 103 V HN 0.844 nan 8.190 nan 0.000 0.368 104 N N -2.194 116.560 118.700 0.090 0.000 2.299 104 N HA 0.131 4.871 4.740 -0.001 0.000 0.187 104 N C -0.267 175.363 175.510 0.199 0.000 1.099 104 N CA 0.029 53.148 53.050 0.115 0.000 0.867 104 N CB 0.290 38.842 38.487 0.108 0.000 0.974 104 N HN 0.671 nan 8.380 nan 0.000 0.477 105 Y N 1.047 121.363 120.300 0.027 0.000 2.359 105 Y HA 0.360 4.910 4.550 -0.001 0.000 0.336 105 Y C -1.542 174.370 175.900 0.020 0.000 1.098 105 Y CA -1.341 56.777 58.100 0.030 0.000 1.272 105 Y CB 0.752 39.237 38.460 0.041 0.000 1.112 105 Y HN 0.057 nan 8.280 nan 0.000 0.481 106 N N 7.362 125.901 118.700 -0.268 0.000 2.599 106 N HA 0.164 4.903 4.740 -0.001 0.000 0.309 106 N C -2.419 172.931 175.510 -0.268 0.000 1.743 106 N CA -1.112 51.820 53.050 -0.196 0.000 0.918 106 N CB 0.923 39.359 38.487 -0.086 0.000 1.339 106 N HN 0.457 nan 8.380 nan 0.000 0.493 107 P HA -0.063 nan 4.420 nan 0.000 0.219 107 P C 1.116 178.254 177.300 -0.269 0.000 1.146 107 P CA 0.899 63.767 63.100 -0.387 0.000 0.808 107 P CB 0.704 32.152 31.700 -0.420 0.000 0.779 108 I N -0.597 119.844 120.570 -0.214 0.000 3.194 108 I HA -0.038 4.131 4.170 -0.001 0.000 0.271 108 I C 2.388 178.539 176.117 0.056 0.000 1.150 108 I CA 1.592 62.816 61.300 -0.128 0.000 1.440 108 I CB -2.029 35.870 38.000 -0.168 0.000 1.276 108 I HN 0.031 nan 8.210 nan 0.000 0.457 109 T N 0.462 115.023 114.554 0.013 0.000 2.833 109 T HA -0.204 4.146 4.350 -0.001 0.000 0.269 109 T C 1.477 176.295 174.700 0.197 0.000 1.054 109 T CA 1.394 63.553 62.100 0.100 0.000 1.135 109 T CB -0.732 68.042 68.868 -0.157 0.000 0.869 109 T HN 0.581 nan 8.240 nan 0.000 0.466 110 E N 2.484 122.717 120.200 0.056 0.000 2.401 110 E HA -0.187 4.163 4.350 -0.001 0.000 0.199 110 E C 1.679 178.275 176.600 -0.007 0.000 1.023 110 E CA 0.839 57.258 56.400 0.032 0.000 0.859 110 E CB -0.321 29.359 29.700 -0.033 0.000 0.780 110 E HN 0.791 nan 8.360 nan 0.000 0.523 111 K N -0.390 119.984 120.400 -0.043 0.000 2.413 111 K HA 0.159 4.479 4.320 -0.001 0.000 0.204 111 K C 0.369 176.723 176.600 -0.410 0.000 1.041 111 K CA -0.315 55.846 56.287 -0.210 0.000 1.082 111 K CB 0.313 32.652 32.500 -0.267 0.000 0.871 111 K HN 0.164 nan 8.250 nan 0.000 0.535 112 H N 0.823 119.915 119.070 0.038 0.000 2.575 112 H HA 0.094 4.649 4.556 -0.001 0.000 0.256 112 H C 1.284 176.537 175.328 -0.126 0.000 1.162 112 H CA -0.232 55.823 56.048 0.012 0.000 0.969 112 H CB 1.169 30.980 29.762 0.081 0.000 1.796 112 H HN 0.004 nan 8.280 nan 0.000 0.607 113 V N 0.831 120.699 119.914 -0.077 0.000 2.295 113 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 113 V C 1.403 177.310 176.094 -0.312 0.000 1.049 113 V CA 2.257 64.382 62.300 -0.292 0.000 1.024 113 V CB 0.130 31.905 31.823 -0.080 0.000 0.648 113 V HN 0.249 nan 8.190 nan 0.000 0.447 114 D N -0.323 119.977 120.400 -0.167 0.000 2.149 114 D HA -0.099 4.540 4.640 -0.001 0.000 0.201 114 D C 2.301 178.532 176.300 -0.116 0.000 0.972 114 D CA 1.803 55.727 54.000 -0.128 0.000 0.835 114 D CB -0.322 40.428 40.800 -0.083 0.000 0.966 114 D HN 0.678 nan 8.370 nan 0.000 0.476 115 T N -1.987 112.517 114.554 -0.083 0.000 2.978 115 T HA 0.280 4.629 4.350 -0.001 0.000 0.262 115 T C 1.197 175.874 174.700 -0.038 0.000 1.063 115 T CA 0.889 62.977 62.100 -0.020 0.000 1.140 115 T CB -0.155 68.760 68.868 0.078 0.000 0.886 115 T HN 0.281 nan 8.240 nan 0.000 0.470 116 G N 0.847 109.581 108.800 -0.111 0.000 2.781 116 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.683 116 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.683 116 G C -0.756 174.180 174.900 0.060 0.000 1.390 116 G CA -0.277 44.767 45.100 -0.093 0.000 0.850 116 G HN 0.702 nan 8.290 nan 0.000 0.557 117 M N 0.816 120.498 119.600 0.138 0.000 2.446 117 M HA 0.478 4.958 4.480 -0.001 0.000 0.294 117 M C 0.792 177.115 176.300 0.038 0.000 1.158 117 M CA -0.467 54.867 55.300 0.056 0.000 0.899 117 M CB 2.618 35.251 32.600 0.055 0.000 1.687 117 M HN 1.083 nan 8.290 nan 0.000 0.455 118 T N -0.800 113.755 114.554 0.001 0.000 2.856 118 T HA 0.292 4.641 4.350 -0.001 0.000 0.306 118 T C 1.147 175.848 174.700 0.001 0.000 1.062 118 T CA -0.580 61.527 62.100 0.012 0.000 1.083 118 T CB 0.704 69.584 68.868 0.019 0.000 0.984 118 T HN 0.643 nan 8.240 nan 0.000 0.542 119 L N 0.686 121.916 121.223 0.010 0.000 2.043 119 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 119 L C 3.028 179.882 176.870 -0.027 0.000 1.075 119 L CA 1.835 56.669 54.840 -0.009 0.000 0.752 119 L CB -0.554 41.513 42.059 0.013 0.000 0.891 119 L HN 0.843 nan 8.230 nan 0.000 0.432 120 K N 0.249 120.677 120.400 0.046 0.000 2.032 120 K HA -0.240 4.079 4.320 -0.001 0.000 0.209 120 K C 1.961 178.569 176.600 0.013 0.000 1.048 120 K CA 1.785 58.153 56.287 0.134 0.000 0.927 120 K CB -0.012 32.622 32.500 0.224 0.000 0.712 120 K HN 0.326 nan 8.250 nan 0.000 0.441 121 E N 0.402 120.592 120.200 -0.016 0.000 2.110 121 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 121 E C 2.054 178.563 176.600 -0.152 0.000 0.988 121 E CA 1.129 57.485 56.400 -0.075 0.000 0.804 121 E CB -0.006 29.630 29.700 -0.106 0.000 0.745 121 E HN 0.293 nan 8.360 nan 0.000 0.458 122 L N 0.302 121.432 121.223 -0.155 0.000 2.056 122 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 122 L C 2.560 179.258 176.870 -0.286 0.000 1.078 122 L CA 0.967 55.697 54.840 -0.184 0.000 0.749 122 L CB -0.423 41.552 42.059 -0.140 0.000 0.901 122 L HN 0.151 nan 8.230 nan 0.000 0.433 123 A N -0.450 122.113 122.820 -0.427 0.000 1.933 123 A HA -0.276 4.043 4.320 -0.001 0.000 0.218 123 A C 2.121 179.070 177.584 -1.058 0.000 1.175 123 A CA 1.958 53.533 52.037 -0.769 0.000 0.628 123 A CB -0.611 17.730 19.000 -1.098 0.000 0.814 123 A HN 0.487 nan 8.150 nan 0.000 0.444 124 D N 0.166 119.981 120.400 -0.975 0.000 2.097 124 D HA -0.114 4.526 4.640 -0.001 0.000 0.195 124 D C 2.132 178.290 176.300 -0.237 0.000 0.989 124 D CA 1.581 55.174 54.000 -0.677 0.000 0.827 124 D CB -0.129 40.578 40.800 -0.155 0.000 0.966 124 D HN 0.322 nan 8.370 nan 0.000 0.456 125 A N 0.418 123.156 122.820 -0.136 0.000 1.873 125 A HA -0.144 4.176 4.320 -0.001 0.000 0.215 125 A C 2.434 180.029 177.584 0.018 0.000 1.186 125 A CA 2.225 54.279 52.037 0.028 0.000 0.616 125 A CB -0.953 18.020 19.000 -0.045 0.000 0.823 125 A HN 0.331 nan 8.150 nan 0.000 0.442 126 S N -0.451 115.186 115.700 -0.104 0.000 2.365 126 S HA -0.143 4.326 4.470 -0.001 0.000 0.225 126 S C 1.946 176.506 174.600 -0.067 0.000 1.039 126 S CA 1.751 59.900 58.200 -0.086 0.000 1.033 126 S CB -0.455 62.653 63.200 -0.154 0.000 0.887 126 S HN 0.473 nan 8.310 nan 0.000 0.447 127 L N 0.200 121.340 121.223 -0.138 0.000 2.068 127 L HA 0.094 4.434 4.340 -0.001 0.000 0.204 127 L C 2.878 179.721 176.870 -0.045 0.000 1.076 127 L CA 0.989 55.778 54.840 -0.085 0.000 0.753 127 L CB -0.407 41.599 42.059 -0.087 0.000 0.910 127 L HN 0.249 nan 8.230 nan 0.000 0.439 128 R N -1.321 119.141 120.500 -0.065 0.000 2.210 128 R HA -0.006 4.334 4.340 -0.001 0.000 0.203 128 R C 1.135 177.207 176.300 -0.381 0.000 1.010 128 R CA 0.817 56.806 56.100 -0.185 0.000 1.008 128 R CB 0.182 30.364 30.300 -0.197 0.000 0.923 128 R HN 0.337 nan 8.270 nan 0.000 0.469 129 Y N -0.993 119.327 120.300 0.033 0.000 2.527 129 Y HA 0.204 4.754 4.550 -0.001 0.000 0.247 129 Y C 0.792 176.785 175.900 0.154 0.000 1.138 129 Y CA -0.319 57.830 58.100 0.081 0.000 1.228 129 Y CB 1.069 39.553 38.460 0.040 0.000 1.252 129 Y HN -0.140 nan 8.280 nan 0.000 0.531 130 S N 1.427 117.241 115.700 0.190 0.000 3.587 130 S HA -0.226 4.243 4.470 -0.001 0.000 0.337 130 S C -0.120 174.632 174.600 0.252 0.000 1.119 130 S CA 0.570 58.871 58.200 0.168 0.000 0.976 130 S CB -1.300 61.979 63.200 0.132 0.000 0.922 130 S HN 0.564 nan 8.310 nan 0.000 0.503 131 D N 0.997 121.509 120.400 0.188 0.000 2.426 131 D HA 0.059 4.698 4.640 -0.001 0.000 0.261 131 D C 1.297 177.648 176.300 0.086 0.000 1.245 131 D CA 0.053 54.121 54.000 0.113 0.000 0.917 131 D CB 0.306 41.111 40.800 0.008 0.000 1.123 131 D HN 0.394 nan 8.370 nan 0.000 0.508 132 N N 2.099 120.883 118.700 0.140 0.000 2.166 132 N HA -0.118 4.622 4.740 -0.001 0.000 0.186 132 N C 1.543 177.076 175.510 0.038 0.000 1.019 132 N CA 1.026 54.138 53.050 0.103 0.000 0.856 132 N CB -0.054 38.523 38.487 0.150 0.000 0.993 132 N HN 0.430 nan 8.380 nan 0.000 0.426 133 T N 0.757 115.301 114.554 -0.016 0.000 2.737 133 T HA -0.039 4.310 4.350 -0.001 0.000 0.265 133 T C 1.976 176.590 174.700 -0.143 0.000 1.038 133 T CA 1.308 63.351 62.100 -0.096 0.000 1.144 133 T CB -0.425 68.333 68.868 -0.182 0.000 0.866 133 T HN 0.306 nan 8.240 nan 0.000 0.434 134 A N 1.698 124.429 122.820 -0.149 0.000 1.873 134 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 134 A C 2.295 179.820 177.584 -0.099 0.000 1.193 134 A CA 2.374 54.321 52.037 -0.151 0.000 0.629 134 A CB -0.987 17.933 19.000 -0.133 0.000 0.826 134 A HN 0.495 nan 8.150 nan 0.000 0.447 135 Q N 0.512 120.278 119.800 -0.056 0.000 2.077 135 Q HA -0.223 4.116 4.340 -0.001 0.000 0.206 135 Q C 1.716 177.723 176.000 0.013 0.000 0.989 135 Q CA 2.590 58.372 55.803 -0.036 0.000 0.853 135 Q CB -0.781 27.949 28.738 -0.013 0.000 0.907 135 Q HN 0.817 nan 8.270 nan 0.000 0.418 136 N N -0.791 117.958 118.700 0.081 0.000 2.069 136 N HA -0.164 4.575 4.740 -0.001 0.000 0.191 136 N C 1.409 177.023 175.510 0.173 0.000 1.031 136 N CA 1.151 54.344 53.050 0.239 0.000 0.852 136 N CB -0.147 38.459 38.487 0.199 0.000 1.018 136 N HN 0.156 nan 8.380 nan 0.000 0.423 137 L N 1.312 122.553 121.223 0.029 0.000 2.012 137 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 137 L C 2.079 178.957 176.870 0.014 0.000 1.073 137 L CA 1.373 56.213 54.840 -0.000 0.000 0.748 137 L CB -0.936 41.071 42.059 -0.087 0.000 0.891 137 L HN 0.251 nan 8.230 nan 0.000 0.431 138 I N -1.453 119.104 120.570 -0.021 0.000 2.252 138 I HA -0.316 3.853 4.170 -0.001 0.000 0.245 138 I C 2.517 178.622 176.117 -0.020 0.000 1.102 138 I CA 0.850 62.127 61.300 -0.038 0.000 1.385 138 I CB -0.264 37.683 38.000 -0.088 0.000 1.064 138 I HN 0.192 nan 8.210 nan 0.000 0.414 139 L N 0.753 121.971 121.223 -0.009 0.000 2.042 139 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 139 L C 2.616 179.516 176.870 0.050 0.000 1.076 139 L CA 1.753 56.567 54.840 -0.043 0.000 0.749 139 L CB -0.331 41.629 42.059 -0.165 0.000 0.893 139 L HN 0.257 nan 8.230 nan 0.000 0.432 140 K N -0.795 119.710 120.400 0.175 0.000 2.097 140 K HA -0.247 4.073 4.320 -0.001 0.000 0.205 140 K C 2.006 178.655 176.600 0.083 0.000 1.050 140 K CA 1.214 57.606 56.287 0.175 0.000 0.938 140 K CB -0.074 32.524 32.500 0.163 0.000 0.718 140 K HN 0.185 nan 8.250 nan 0.000 0.442 141 Q N 1.168 120.998 119.800 0.050 0.000 2.291 141 Q HA -0.075 4.264 4.340 -0.001 0.000 0.205 141 Q C 1.606 177.617 176.000 0.018 0.000 0.970 141 Q CA 1.003 56.823 55.803 0.028 0.000 0.876 141 Q CB 0.042 28.788 28.738 0.014 0.000 0.935 141 Q HN 0.541 nan 8.270 nan 0.000 0.455 142 I N -5.987 114.588 120.570 0.009 0.000 4.018 142 I HA 0.506 4.675 4.170 -0.001 0.000 0.337 142 I C 0.971 177.092 176.117 0.006 0.000 1.327 142 I CA 0.463 61.762 61.300 -0.002 0.000 1.100 142 I CB 0.583 38.565 38.000 -0.029 0.000 1.025 142 I HN 0.091 nan 8.210 nan 0.000 0.396 143 G N 0.751 109.567 108.800 0.025 0.000 2.144 143 G HA2 0.123 4.082 3.960 -0.001 0.000 0.218 143 G HA3 0.123 4.082 3.960 -0.001 0.000 0.218 143 G C 0.679 175.603 174.900 0.039 0.000 0.988 143 G CA -0.260 44.862 45.100 0.037 0.000 0.659 143 G HN 1.532 nan 8.290 nan 0.000 0.522 144 G N -1.012 107.798 108.800 0.018 0.000 2.728 144 G HA2 0.172 4.132 3.960 -0.001 0.000 0.294 144 G HA3 0.172 4.132 3.960 -0.001 0.000 0.294 144 G C -0.980 173.827 174.900 -0.154 0.000 1.342 144 G CA 0.251 45.320 45.100 -0.052 0.000 0.866 144 G HN 0.593 nan 8.290 nan 0.000 0.534 145 P HA 0.007 nan 4.420 nan 0.000 0.217 145 P C 1.527 178.783 177.300 -0.073 0.000 1.150 145 P CA 2.038 65.026 63.100 -0.187 0.000 0.832 145 P CB -0.065 31.524 31.700 -0.186 0.000 0.787 146 E N -0.564 119.614 120.200 -0.035 0.000 2.072 146 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 146 E C 2.047 178.644 176.600 -0.006 0.000 0.985 146 E CA 1.324 57.721 56.400 -0.006 0.000 0.801 146 E CB -1.094 28.614 29.700 0.013 0.000 0.750 146 E HN 0.143 nan 8.360 nan 0.000 0.452 147 S N 0.936 116.631 115.700 -0.010 0.000 2.355 147 S HA -0.109 4.360 4.470 -0.001 0.000 0.222 147 S C 1.861 176.454 174.600 -0.012 0.000 1.031 147 S CA 0.878 59.075 58.200 -0.005 0.000 0.993 147 S CB -0.334 62.866 63.200 -0.001 0.000 0.859 147 S HN 0.173 nan 8.310 nan 0.000 0.453 148 L N 2.347 123.547 121.223 -0.039 0.000 2.013 148 L HA -0.120 4.219 4.340 -0.001 0.000 0.212 148 L C 2.186 179.044 176.870 -0.019 0.000 1.073 148 L CA 1.966 56.777 54.840 -0.047 0.000 0.753 148 L CB -0.605 41.393 42.059 -0.102 0.000 0.890 148 L HN 0.187 nan 8.230 nan 0.000 0.432 149 K N -0.841 119.550 120.400 -0.015 0.000 2.026 149 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 149 K C 2.234 178.842 176.600 0.012 0.000 1.048 149 K CA 1.381 57.671 56.287 0.005 0.000 0.929 149 K CB -0.103 32.405 32.500 0.013 0.000 0.713 149 K HN 0.200 nan 8.250 nan 0.000 0.439 150 K N 0.556 120.962 120.400 0.010 0.000 2.097 150 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 150 K C 1.972 178.584 176.600 0.020 0.000 1.049 150 K CA 1.206 57.501 56.287 0.013 0.000 0.933 150 K CB 0.002 32.510 32.500 0.012 0.000 0.717 150 K HN 0.237 nan 8.250 nan 0.000 0.442 151 E N 0.902 121.120 120.200 0.030 0.000 2.072 151 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 151 E C 2.205 178.847 176.600 0.069 0.000 0.985 151 E CA 0.643 57.077 56.400 0.056 0.000 0.801 151 E CB -0.255 29.491 29.700 0.076 0.000 0.750 151 E HN 0.280 nan 8.360 nan 0.000 0.452 152 L N 0.608 121.871 121.223 0.066 0.000 2.046 152 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 152 L C 2.535 179.411 176.870 0.009 0.000 1.077 152 L CA 0.916 55.788 54.840 0.053 0.000 0.747 152 L CB -0.337 41.749 42.059 0.045 0.000 0.896 152 L HN 0.015 nan 8.230 nan 0.000 0.432 153 R N 0.701 121.206 120.500 0.008 0.000 2.091 153 R HA -0.151 4.188 4.340 -0.001 0.000 0.238 153 R C 2.148 178.440 176.300 -0.013 0.000 1.136 153 R CA 1.300 57.398 56.100 -0.004 0.000 0.959 153 R CB -0.529 29.771 30.300 0.001 0.000 0.856 153 R HN 0.405 nan 8.270 nan 0.000 0.437 154 K N 0.620 121.016 120.400 -0.006 0.000 2.209 154 K HA -0.100 4.219 4.320 -0.001 0.000 0.204 154 K C 1.814 178.393 176.600 -0.034 0.000 1.048 154 K CA 1.264 57.543 56.287 -0.013 0.000 0.940 154 K CB -0.172 32.328 32.500 0.000 0.000 0.729 154 K HN 0.264 nan 8.250 nan 0.000 0.451 155 I N -3.668 116.870 120.570 -0.053 0.000 3.812 155 I HA 0.312 4.482 4.170 -0.001 0.000 0.320 155 I C 0.809 176.866 176.117 -0.100 0.000 1.276 155 I CA 0.317 61.554 61.300 -0.106 0.000 1.164 155 I CB 0.674 38.549 38.000 -0.209 0.000 1.009 155 I HN 0.125 nan 8.210 nan 0.000 0.431 156 G N 0.740 109.500 108.800 -0.067 0.000 2.159 156 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.227 156 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.227 156 G C -0.151 174.714 174.900 -0.059 0.000 0.986 156 G CA 0.124 45.187 45.100 -0.061 0.000 0.651 156 G HN 0.523 nan 8.290 nan 0.000 0.523 157 D N 0.625 120.994 120.400 -0.053 0.000 2.393 157 D HA 0.481 5.121 4.640 -0.001 0.000 0.232 157 D C 1.030 177.317 176.300 -0.022 0.000 1.192 157 D CA -0.370 53.606 54.000 -0.040 0.000 0.882 157 D CB 0.823 41.607 40.800 -0.026 0.000 1.038 157 D HN 0.137 nan 8.370 nan 0.000 0.499 158 E N 2.095 122.279 120.200 -0.026 0.000 2.465 158 E HA 0.087 4.436 4.350 -0.001 0.000 0.191 158 E C 1.115 177.710 176.600 -0.007 0.000 1.053 158 E CA 0.118 56.508 56.400 -0.016 0.000 0.869 158 E CB 0.666 30.352 29.700 -0.023 0.000 0.977 158 E HN 0.324 nan 8.360 nan 0.000 0.483 159 V N -0.927 118.986 119.914 -0.001 0.000 2.948 159 V HA 0.055 4.175 4.120 -0.001 0.000 0.234 159 V C 0.682 176.807 176.094 0.053 0.000 1.205 159 V CA 0.491 62.799 62.300 0.013 0.000 1.234 159 V CB 0.270 32.092 31.823 -0.001 0.000 1.020 159 V HN 0.026 nan 8.190 nan 0.000 0.491 160 T N 2.874 117.471 114.554 0.071 0.000 2.871 160 T HA -0.013 4.337 4.350 -0.001 0.000 0.296 160 T C 0.308 175.104 174.700 0.160 0.000 0.998 160 T CA 0.710 62.898 62.100 0.147 0.000 1.162 160 T CB -0.352 68.558 68.868 0.070 0.000 0.947 160 T HN 0.442 nan 8.240 nan 0.000 0.536 161 N N 4.214 123.075 118.700 0.269 0.000 2.886 161 N HA 0.225 4.964 4.740 -0.001 0.000 0.285 161 N C -2.861 172.799 175.510 0.250 0.000 1.706 161 N CA -1.908 51.247 53.050 0.174 0.000 0.904 161 N CB 0.756 39.286 38.487 0.072 0.000 1.224 161 N HN 0.273 nan 8.380 nan 0.000 0.488 162 P HA 0.150 nan 4.420 nan 0.000 0.276 162 P C -0.304 177.063 177.300 0.113 0.000 1.235 162 P CA 0.247 63.518 63.100 0.286 0.000 0.772 162 P CB 1.269 33.017 31.700 0.081 0.000 0.871 163 E N 1.686 121.940 120.200 0.089 0.000 2.467 163 E HA 0.149 4.499 4.350 -0.001 0.000 0.213 163 E C 0.366 176.979 176.600 0.022 0.000 0.823 163 E CA 0.024 56.445 56.400 0.036 0.000 1.233 163 E CB 0.645 30.361 29.700 0.027 0.000 1.233 163 E HN 0.378 nan 8.360 nan 0.000 0.585 164 R N -0.143 120.370 120.500 0.021 0.000 2.867 164 R HA 0.471 4.810 4.340 -0.001 0.000 0.268 164 R C -0.929 175.349 176.300 -0.037 0.000 1.014 164 R CA -0.725 55.407 56.100 0.052 0.000 0.946 164 R CB 1.481 31.840 30.300 0.098 0.000 1.208 164 R HN -0.165 nan 8.270 nan 0.000 0.477 165 F N 0.596 120.576 119.950 0.051 0.000 2.368 165 F HA 0.191 4.717 4.527 -0.001 0.000 0.308 165 F C 1.174 177.005 175.800 0.051 0.000 1.198 165 F CA -0.196 57.830 58.000 0.043 0.000 1.130 165 F CB 0.618 39.633 39.000 0.026 0.000 1.300 165 F HN 0.105 nan 8.300 nan 0.000 0.537 166 E N 2.078 122.428 120.200 0.249 0.000 2.331 166 E HA 0.141 4.491 4.350 -0.001 0.000 0.272 166 E C -1.806 174.882 176.600 0.146 0.000 1.036 166 E CA -1.522 54.975 56.400 0.161 0.000 0.864 166 E CB 0.998 30.776 29.700 0.129 0.000 1.035 166 E HN 0.203 nan 8.360 nan 0.000 0.408 167 P HA 0.123 nan 4.420 nan 0.000 0.261 167 P C 0.388 177.740 177.300 0.086 0.000 1.268 167 P CA 0.238 63.395 63.100 0.095 0.000 0.833 167 P CB 0.597 32.345 31.700 0.080 0.000 1.231 168 E N 0.826 121.084 120.200 0.097 0.000 2.153 168 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 168 E C 1.826 178.466 176.600 0.066 0.000 0.988 168 E CA 1.055 57.504 56.400 0.081 0.000 0.811 168 E CB -1.120 28.638 29.700 0.095 0.000 0.746 168 E HN 0.278 nan 8.360 nan 0.000 0.466 169 L N -0.285 120.986 121.223 0.080 0.000 2.261 169 L HA -0.102 4.237 4.340 -0.001 0.000 0.216 169 L C 1.271 178.138 176.870 -0.004 0.000 1.114 169 L CA 1.578 56.446 54.840 0.047 0.000 0.777 169 L CB -0.518 41.614 42.059 0.122 0.000 0.910 169 L HN -0.026 nan 8.230 nan 0.000 0.440 170 N N 0.711 119.429 118.700 0.030 0.000 2.494 170 N HA -0.058 4.682 4.740 -0.001 0.000 0.182 170 N C 0.050 175.578 175.510 0.029 0.000 1.076 170 N CA 0.538 53.603 53.050 0.025 0.000 0.908 170 N CB -0.148 38.368 38.487 0.048 0.000 0.967 170 N HN 0.672 nan 8.380 nan 0.000 0.449 171 E N 1.052 121.268 120.200 0.026 0.000 1.892 171 E HA 0.201 4.550 4.350 -0.001 0.000 0.271 171 E C -0.781 175.831 176.600 0.019 0.000 1.146 171 E CA -0.100 56.324 56.400 0.041 0.000 1.096 171 E CB 0.584 30.308 29.700 0.040 0.000 1.155 171 E HN -0.124 nan 8.360 nan 0.000 0.458 172 V N 3.005 122.933 119.914 0.025 0.000 2.487 172 V HA 0.236 4.355 4.120 -0.001 0.000 0.298 172 V C -0.062 176.003 176.094 -0.048 0.000 1.028 172 V CA -1.175 61.100 62.300 -0.041 0.000 0.860 172 V CB 1.701 33.455 31.823 -0.115 0.000 0.991 172 V HN 0.496 nan 8.190 nan 0.000 0.427 173 N N 4.304 122.941 118.700 -0.105 0.000 2.492 173 N HA 0.492 5.232 4.740 -0.001 0.000 0.289 173 N C -2.735 172.552 175.510 -0.373 0.000 1.133 173 N CA -1.626 51.277 53.050 -0.245 0.000 0.961 173 N CB 1.564 40.004 38.487 -0.077 0.000 1.186 173 N HN 0.327 nan 8.380 nan 0.000 0.493 174 P HA 0.091 nan 4.420 nan 0.000 0.265 174 P C 0.878 178.033 177.300 -0.242 0.000 1.193 174 P CA 0.640 63.498 63.100 -0.404 0.000 0.765 174 P CB 0.414 31.867 31.700 -0.411 0.000 0.823 175 G N 1.523 110.200 108.800 -0.205 0.000 2.258 175 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.233 175 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.233 175 G C 0.050 174.875 174.900 -0.126 0.000 1.006 175 G CA -0.302 44.711 45.100 -0.145 0.000 0.620 175 G HN 0.561 nan 8.290 nan 0.000 0.511 176 E N 0.525 120.642 120.200 -0.138 0.000 2.349 176 E HA 0.473 4.822 4.350 -0.001 0.000 0.265 176 E C 1.426 177.954 176.600 -0.120 0.000 1.064 176 E CA 0.301 56.633 56.400 -0.113 0.000 0.886 176 E CB 0.885 30.520 29.700 -0.108 0.000 1.036 176 E HN 0.377 nan 8.360 nan 0.000 0.413 177 T N -1.360 113.137 114.554 -0.095 0.000 3.001 177 T HA -0.044 4.305 4.350 -0.001 0.000 0.251 177 T C 0.577 175.218 174.700 -0.099 0.000 1.040 177 T CA -0.442 61.604 62.100 -0.090 0.000 0.985 177 T CB 0.045 68.878 68.868 -0.058 0.000 1.011 177 T HN 0.506 nan 8.240 nan 0.000 0.509 178 Q N 2.070 121.810 119.800 -0.100 0.000 2.300 178 Q HA 0.108 4.448 4.340 -0.001 0.000 0.280 178 Q C -0.659 175.210 176.000 -0.218 0.000 1.033 178 Q CA 0.199 55.939 55.803 -0.104 0.000 0.903 178 Q CB -0.197 28.498 28.738 -0.071 0.000 1.195 178 Q HN 0.310 nan 8.270 nan 0.000 0.386 179 D N 1.059 121.298 120.400 -0.267 0.000 2.772 179 D HA -0.163 4.476 4.640 -0.001 0.000 0.233 179 D C -0.494 174.968 176.300 -1.395 0.000 1.143 179 D CA 1.615 55.132 54.000 -0.805 0.000 0.700 179 D CB -1.433 39.046 40.800 -0.535 0.000 1.076 179 D HN 0.866 nan 8.370 nan 0.000 0.430 180 T N -4.020 110.152 114.554 -0.637 0.000 2.942 180 T HA 0.717 5.067 4.350 -0.001 0.000 0.289 180 T C -0.076 174.668 174.700 0.074 0.000 1.044 180 T CA -0.412 61.490 62.100 -0.330 0.000 1.023 180 T CB 3.346 72.115 68.868 -0.164 0.000 1.123 180 T HN 0.045 nan 8.240 nan 0.000 0.512 181 S N -0.441 115.370 115.700 0.186 0.000 2.843 181 S HA 0.831 5.300 4.470 -0.001 0.000 0.301 181 S C -0.864 173.831 174.600 0.158 0.000 1.206 181 S CA -0.234 58.088 58.200 0.204 0.000 0.875 181 S CB 1.154 64.526 63.200 0.287 0.000 1.248 181 S HN 1.383 nan 8.310 nan 0.000 0.555 182 T N -0.969 113.655 114.554 0.117 0.000 2.926 182 T HA 0.780 5.129 4.350 -0.001 0.000 0.289 182 T C 1.183 175.932 174.700 0.081 0.000 1.054 182 T CA -0.086 62.087 62.100 0.121 0.000 1.015 182 T CB 1.057 69.955 68.868 0.051 0.000 1.167 182 T HN 0.881 nan 8.240 nan 0.000 0.526 183 A N 0.558 123.426 122.820 0.080 0.000 1.902 183 A HA -0.038 4.282 4.320 -0.001 0.000 0.217 183 A C 2.423 180.020 177.584 0.021 0.000 1.181 183 A CA 1.659 53.727 52.037 0.051 0.000 0.623 183 A CB -0.891 18.145 19.000 0.059 0.000 0.818 183 A HN 0.915 nan 8.150 nan 0.000 0.443 184 R N -0.488 119.948 120.500 -0.108 0.000 2.083 184 R HA -0.141 4.199 4.340 -0.001 0.000 0.237 184 R C 2.350 178.434 176.300 -0.361 0.000 1.137 184 R CA 1.556 57.335 56.100 -0.536 0.000 0.951 184 R CB -0.392 29.562 30.300 -0.576 0.000 0.851 184 R HN 0.464 nan 8.270 nan 0.000 0.434 185 A N 0.902 123.617 122.820 -0.175 0.000 1.873 185 A HA -0.096 4.224 4.320 -0.001 0.000 0.215 185 A C 2.229 179.779 177.584 -0.057 0.000 1.186 185 A CA 1.013 52.986 52.037 -0.108 0.000 0.616 185 A CB -0.521 18.451 19.000 -0.047 0.000 0.823 185 A HN 0.317 nan 8.150 nan 0.000 0.442 186 L N -0.652 120.562 121.223 -0.015 0.000 2.012 186 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 186 L C 3.129 180.007 176.870 0.013 0.000 1.073 186 L CA 1.227 56.072 54.840 0.008 0.000 0.748 186 L CB -0.599 41.478 42.059 0.029 0.000 0.891 186 L HN 0.450 nan 8.230 nan 0.000 0.431 187 A N -0.417 122.417 122.820 0.022 0.000 1.877 187 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 187 A C 2.357 179.962 177.584 0.035 0.000 1.186 187 A CA 2.373 54.454 52.037 0.073 0.000 0.620 187 A CB -0.966 18.179 19.000 0.242 0.000 0.822 187 A HN 0.410 nan 8.150 nan 0.000 0.443 188 T N -0.051 114.475 114.554 -0.046 0.000 2.788 188 T HA -0.095 4.255 4.350 -0.001 0.000 0.268 188 T C 2.222 176.888 174.700 -0.057 0.000 1.044 188 T CA 1.645 63.704 62.100 -0.068 0.000 1.139 188 T CB -0.287 68.494 68.868 -0.146 0.000 0.867 188 T HN 0.450 nan 8.240 nan 0.000 0.454 189 S N 1.219 116.897 115.700 -0.037 0.000 2.368 189 S HA 0.002 4.472 4.470 -0.001 0.000 0.224 189 S C 1.923 176.577 174.600 0.090 0.000 1.029 189 S CA 0.532 58.725 58.200 -0.012 0.000 0.988 189 S CB -0.431 62.799 63.200 0.051 0.000 0.838 189 S HN 0.280 nan 8.310 nan 0.000 0.462 190 L N 2.133 123.419 121.223 0.105 0.000 2.017 190 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 190 L C 2.397 179.333 176.870 0.110 0.000 1.073 190 L CA 1.912 56.839 54.840 0.144 0.000 0.745 190 L CB -0.936 41.171 42.059 0.081 0.000 0.894 190 L HN 0.320 nan 8.230 nan 0.000 0.432 191 Q N -0.635 119.190 119.800 0.041 0.000 2.061 191 Q HA -0.260 4.080 4.340 -0.001 0.000 0.204 191 Q C 2.140 178.129 176.000 -0.018 0.000 0.984 191 Q CA 2.082 57.892 55.803 0.012 0.000 0.846 191 Q CB -0.280 28.460 28.738 0.003 0.000 0.902 191 Q HN 0.653 nan 8.270 nan 0.000 0.421 192 A N 0.353 123.115 122.820 -0.096 0.000 1.896 192 A HA -0.234 4.085 4.320 -0.001 0.000 0.220 192 A C 1.751 179.190 177.584 -0.242 0.000 1.206 192 A CA 1.982 53.875 52.037 -0.240 0.000 0.647 192 A CB -1.124 17.612 19.000 -0.440 0.000 0.828 192 A HN 0.513 nan 8.150 nan 0.000 0.455 193 F N -0.643 119.312 119.950 0.010 0.000 2.187 193 F HA 0.150 4.676 4.527 -0.001 0.000 0.295 193 F C 2.756 178.578 175.800 0.037 0.000 1.091 193 F CA 0.902 58.915 58.000 0.021 0.000 1.308 193 F CB -0.547 38.466 39.000 0.023 0.000 1.030 193 F HN 0.253 nan 8.300 nan 0.000 0.487 194 A N -0.708 122.246 122.820 0.224 0.000 1.975 194 A HA 0.144 4.464 4.320 -0.001 0.000 0.215 194 A C 1.939 179.604 177.584 0.135 0.000 1.170 194 A CA 1.069 53.211 52.037 0.175 0.000 0.656 194 A CB -0.439 18.662 19.000 0.169 0.000 0.821 194 A HN 0.384 nan 8.150 nan 0.000 0.449 195 L N -1.664 119.613 121.223 0.089 0.000 2.766 195 L HA 0.198 4.538 4.340 -0.001 0.000 0.241 195 L C 0.878 177.770 176.870 0.036 0.000 1.080 195 L CA -0.101 54.779 54.840 0.067 0.000 0.909 195 L CB -0.041 42.039 42.059 0.035 0.000 1.277 195 L HN 0.146 nan 8.230 nan 0.000 0.510 196 E N 0.862 121.068 120.200 0.010 0.000 3.837 196 E HA 0.026 4.375 4.350 -0.001 0.000 0.280 196 E C 0.241 176.837 176.600 -0.007 0.000 1.282 196 E CA 0.078 56.470 56.400 -0.013 0.000 1.431 196 E CB 0.216 29.886 29.700 -0.050 0.000 1.509 196 E HN 0.115 nan 8.360 nan 0.000 0.728 197 D N -0.243 120.144 120.400 -0.023 0.000 2.340 197 D HA -0.032 4.608 4.640 -0.001 0.000 0.220 197 D C 0.993 177.285 176.300 -0.014 0.000 1.039 197 D CA 0.124 54.116 54.000 -0.013 0.000 0.866 197 D CB 0.151 40.942 40.800 -0.016 0.000 0.913 197 D HN -0.018 nan 8.370 nan 0.000 0.523 198 K N -0.336 120.040 120.400 -0.041 0.000 2.160 198 K HA 0.027 4.346 4.320 -0.001 0.000 0.206 198 K C 0.242 176.874 176.600 0.053 0.000 1.047 198 K CA 0.640 56.901 56.287 -0.043 0.000 0.930 198 K CB -0.064 32.319 32.500 -0.194 0.000 0.720 198 K HN 0.170 nan 8.250 nan 0.000 0.450 199 L N 0.318 121.586 121.223 0.076 0.000 2.381 199 L HA 0.388 4.727 4.340 -0.001 0.000 0.268 199 L C -2.434 174.470 176.870 0.056 0.000 0.997 199 L CA -2.832 52.065 54.840 0.095 0.000 0.818 199 L CB 1.849 43.995 42.059 0.145 0.000 1.310 199 L HN -0.107 nan 8.230 nan 0.000 0.416 200 P HA 0.087 nan 4.420 nan 0.000 0.270 200 P C 0.634 177.946 177.300 0.019 0.000 1.223 200 P CA -0.120 62.995 63.100 0.025 0.000 0.785 200 P CB 0.530 32.241 31.700 0.019 0.000 0.923 201 S N 0.957 116.662 115.700 0.009 0.000 2.383 201 S HA -0.241 4.228 4.470 -0.001 0.000 0.229 201 S C 1.427 176.017 174.600 -0.018 0.000 1.030 201 S CA 1.625 59.825 58.200 -0.000 0.000 1.002 201 S CB -1.056 62.141 63.200 -0.006 0.000 0.829 201 S HN 0.434 nan 8.310 nan 0.000 0.467 202 E N 1.764 121.951 120.200 -0.022 0.000 2.110 202 E HA -0.046 4.303 4.350 -0.001 0.000 0.193 202 E C 2.200 178.764 176.600 -0.059 0.000 0.988 202 E CA 1.389 57.763 56.400 -0.044 0.000 0.804 202 E CB -0.187 29.494 29.700 -0.033 0.000 0.745 202 E HN 0.654 nan 8.360 nan 0.000 0.458 203 K N 0.317 120.701 120.400 -0.026 0.000 2.076 203 K HA 0.081 4.400 4.320 -0.001 0.000 0.204 203 K C 2.185 178.776 176.600 -0.015 0.000 1.051 203 K CA 0.542 56.818 56.287 -0.018 0.000 0.949 203 K CB -0.025 32.494 32.500 0.033 0.000 0.726 203 K HN -0.020 nan 8.250 nan 0.000 0.443 204 R N 1.002 121.512 120.500 0.016 0.000 2.105 204 R HA -0.167 4.172 4.340 -0.001 0.000 0.239 204 R C 2.132 178.427 176.300 -0.007 0.000 1.135 204 R CA 1.326 57.450 56.100 0.041 0.000 0.967 204 R CB -0.133 30.201 30.300 0.057 0.000 0.861 204 R HN 0.127 nan 8.270 nan 0.000 0.442 205 E N 1.001 121.162 120.200 -0.065 0.000 2.107 205 E HA -0.045 4.305 4.350 -0.001 0.000 0.191 205 E C 1.900 178.360 176.600 -0.232 0.000 0.982 205 E CA 0.746 57.075 56.400 -0.119 0.000 0.809 205 E CB -0.128 29.500 29.700 -0.120 0.000 0.756 205 E HN 0.221 nan 8.360 nan 0.000 0.459 206 L N -0.185 120.842 121.223 -0.328 0.000 1.989 206 L HA -0.208 4.131 4.340 -0.001 0.000 0.211 206 L C 2.380 178.840 176.870 -0.684 0.000 1.071 206 L CA 1.113 55.518 54.840 -0.725 0.000 0.749 206 L CB -0.551 41.023 42.059 -0.807 0.000 0.890 206 L HN 0.265 nan 8.230 nan 0.000 0.431 207 L N 0.169 121.278 121.223 -0.191 0.000 1.970 207 L HA -0.259 4.081 4.340 -0.001 0.000 0.212 207 L C 2.334 179.283 176.870 0.131 0.000 1.071 207 L CA 1.877 56.805 54.840 0.147 0.000 0.751 207 L CB -0.478 41.676 42.059 0.158 0.000 0.889 207 L HN 0.105 nan 8.230 nan 0.000 0.432 208 I N -0.518 120.093 120.570 0.068 0.000 2.208 208 I HA -0.306 3.864 4.170 -0.001 0.000 0.245 208 I C 2.322 178.459 176.117 0.034 0.000 1.097 208 I CA 1.638 63.004 61.300 0.110 0.000 1.363 208 I CB -0.554 37.515 38.000 0.115 0.000 1.051 208 I HN 0.413 nan 8.210 nan 0.000 0.413 209 D N 0.412 120.752 120.400 -0.099 0.000 2.092 209 D HA -0.226 4.413 4.640 -0.001 0.000 0.193 209 D C 2.086 178.376 176.300 -0.016 0.000 0.994 209 D CA 1.476 55.394 54.000 -0.137 0.000 0.828 209 D CB -0.115 40.514 40.800 -0.284 0.000 0.963 209 D HN 0.279 nan 8.370 nan 0.000 0.450 210 W N 0.753 122.057 121.300 0.006 0.000 2.317 210 W HA -0.129 4.530 4.660 -0.000 0.000 0.318 210 W C 2.594 179.115 176.519 0.003 0.000 1.227 210 W CA 0.613 57.960 57.345 0.003 0.000 1.269 210 W CB -1.153 28.308 29.460 0.003 0.000 1.155 210 W HN 0.142 nan 8.180 nan 0.000 0.484 211 M N -0.129 119.629 119.600 0.262 0.000 2.175 211 M HA -0.169 4.310 4.480 -0.001 0.000 0.264 211 M C 1.988 178.371 176.300 0.138 0.000 1.063 211 M CA 1.494 56.898 55.300 0.173 0.000 1.119 211 M CB -0.599 32.106 32.600 0.175 0.000 1.377 211 M HN -0.115 nan 8.290 nan 0.000 0.415 212 K N 0.072 120.550 120.400 0.130 0.000 2.147 212 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 212 K C 1.655 178.293 176.600 0.064 0.000 1.049 212 K CA 1.051 57.395 56.287 0.096 0.000 0.936 212 K CB -0.025 32.490 32.500 0.026 0.000 0.722 212 K HN 0.340 nan 8.250 nan 0.000 0.446 213 R N 0.829 121.368 120.500 0.065 0.000 2.359 213 R HA 0.051 4.391 4.340 -0.001 0.000 0.231 213 R C 0.145 176.443 176.300 -0.003 0.000 0.913 213 R CA -0.334 55.789 56.100 0.040 0.000 1.075 213 R CB -0.109 30.229 30.300 0.063 0.000 1.087 213 R HN 0.111 nan 8.270 nan 0.000 0.515 214 N N 1.425 120.127 118.700 0.003 0.000 2.293 214 N HA -0.112 4.628 4.740 -0.001 0.000 0.253 214 N C 1.046 176.493 175.510 -0.105 0.000 1.248 214 N CA 0.788 53.801 53.050 -0.061 0.000 0.845 214 N CB 1.002 39.481 38.487 -0.013 0.000 1.073 214 N HN 0.085 nan 8.380 nan 0.000 0.464 215 T N -1.737 112.688 114.554 -0.214 0.000 3.044 215 T HA -0.016 4.333 4.350 -0.001 0.000 0.250 215 T C 1.411 176.065 174.700 -0.076 0.000 1.081 215 T CA 0.825 62.816 62.100 -0.181 0.000 1.040 215 T CB -0.485 68.173 68.868 -0.350 0.000 0.962 215 T HN 0.581 nan 8.240 nan 0.000 0.506 216 T N -1.833 112.685 114.554 -0.059 0.000 3.081 216 T HA 0.344 4.693 4.350 -0.001 0.000 0.250 216 T C 1.741 176.438 174.700 -0.006 0.000 1.100 216 T CA 0.408 62.504 62.100 -0.007 0.000 1.038 216 T CB -0.119 68.753 68.868 0.007 0.000 0.962 216 T HN 0.396 nan 8.240 nan 0.000 0.516 217 G N 0.493 109.286 108.800 -0.011 0.000 3.575 217 G HA2 0.213 4.172 3.960 -0.001 0.000 0.273 217 G HA3 0.213 4.172 3.960 -0.001 0.000 0.273 217 G C 0.584 175.483 174.900 -0.002 0.000 1.053 217 G CA -0.241 44.853 45.100 -0.011 0.000 0.803 217 G HN 0.285 nan 8.290 nan 0.000 0.528 218 D N 1.462 121.866 120.400 0.007 0.000 2.178 218 D HA -0.053 4.586 4.640 -0.001 0.000 0.201 218 D C 2.412 178.717 176.300 0.009 0.000 0.980 218 D CA 1.193 55.200 54.000 0.012 0.000 0.842 218 D CB 0.160 40.971 40.800 0.018 0.000 0.948 218 D HN 0.358 nan 8.370 nan 0.000 0.472 219 A N -0.845 121.980 122.820 0.008 0.000 2.308 219 A HA 0.229 4.548 4.320 -0.001 0.000 0.217 219 A C 1.127 178.702 177.584 -0.014 0.000 1.216 219 A CA 0.068 52.109 52.037 0.006 0.000 0.864 219 A CB 0.171 19.186 19.000 0.025 0.000 0.902 219 A HN 0.032 nan 8.150 nan 0.000 0.499 220 L N -1.490 119.718 121.223 -0.025 0.000 2.638 220 L HA 0.431 4.770 4.340 -0.001 0.000 0.205 220 L C 1.945 178.787 176.870 -0.047 0.000 1.696 220 L CA 0.164 54.975 54.840 -0.049 0.000 3.037 220 L CB -0.923 41.098 42.059 -0.063 0.000 2.844 220 L HN 0.178 nan 8.230 nan 0.000 0.836 221 I N -0.184 120.360 120.570 -0.044 0.000 2.194 221 I HA -0.332 3.837 4.170 -0.001 0.000 0.246 221 I C 2.597 178.700 176.117 -0.023 0.000 1.093 221 I CA 1.407 62.685 61.300 -0.036 0.000 1.355 221 I CB -0.256 37.731 38.000 -0.023 0.000 1.046 221 I HN 0.388 nan 8.210 nan 0.000 0.413 222 R N 0.524 121.023 120.500 -0.003 0.000 2.105 222 R HA -0.129 4.210 4.340 -0.001 0.000 0.239 222 R C 2.169 178.464 176.300 -0.009 0.000 1.135 222 R CA 1.427 57.534 56.100 0.012 0.000 0.967 222 R CB -0.382 29.933 30.300 0.025 0.000 0.861 222 R HN 0.370 nan 8.270 nan 0.000 0.442 223 A N -0.119 122.688 122.820 -0.021 0.000 2.235 223 A HA 0.082 4.401 4.320 -0.001 0.000 0.208 223 A C 1.581 179.133 177.584 -0.053 0.000 1.172 223 A CA 1.088 53.109 52.037 -0.028 0.000 0.786 223 A CB 0.039 19.027 19.000 -0.019 0.000 0.804 223 A HN 0.429 nan 8.150 nan 0.000 0.479 224 G N -0.599 108.157 108.800 -0.074 0.000 3.441 224 G HA2 0.406 4.365 3.960 -0.001 0.000 0.263 224 G HA3 0.406 4.365 3.960 -0.001 0.000 0.263 224 G C 0.274 175.065 174.900 -0.182 0.000 1.014 224 G CA 0.677 45.712 45.100 -0.108 0.000 0.833 224 G HN 0.705 nan 8.290 nan 0.000 0.514 225 V N -1.730 118.065 119.914 -0.198 0.000 2.713 225 V HA 0.755 4.874 4.120 -0.001 0.000 0.307 225 V C -2.489 173.372 176.094 -0.388 0.000 1.052 225 V CA -2.655 59.415 62.300 -0.384 0.000 0.967 225 V CB 1.591 33.277 31.823 -0.227 0.000 1.019 225 V HN -0.082 nan 8.190 nan 0.000 0.459 226 P HA 0.203 nan 4.420 nan 0.000 0.272 226 P C -0.222 177.028 177.300 -0.083 0.000 1.240 226 P CA -0.345 62.539 63.100 -0.361 0.000 0.791 226 P CB 0.318 31.774 31.700 -0.406 0.000 0.978 227 E N 0.538 120.755 120.200 0.028 0.000 2.529 227 E HA 0.105 4.454 4.350 -0.001 0.000 0.259 227 E C 1.350 178.088 176.600 0.229 0.000 0.966 227 E CA 1.696 58.160 56.400 0.107 0.000 0.937 227 E CB -0.061 29.681 29.700 0.072 0.000 0.923 227 E HN 0.783 nan 8.360 nan 0.000 0.468 228 G N 3.477 112.406 108.800 0.216 0.000 2.195 228 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.246 228 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.246 228 G C -0.370 174.694 174.900 0.273 0.000 0.984 228 G CA 0.037 45.264 45.100 0.210 0.000 0.633 228 G HN 0.426 nan 8.290 nan 0.000 0.525 229 W N 1.614 122.947 121.300 0.056 0.000 2.316 229 W HA 0.655 5.315 4.660 -0.000 0.000 0.311 229 W C 0.563 177.149 176.519 0.112 0.000 1.217 229 W CA -0.787 56.610 57.345 0.087 0.000 1.199 229 W CB 0.757 30.256 29.460 0.065 0.000 1.202 229 W HN 0.276 nan 8.180 nan 0.000 0.528 230 E N 1.850 122.254 120.200 0.339 0.000 2.249 230 E HA 0.521 4.870 4.350 -0.001 0.000 0.280 230 E C -1.346 175.523 176.600 0.448 0.000 1.016 230 E CA -0.438 56.146 56.400 0.307 0.000 0.830 230 E CB 1.046 30.853 29.700 0.179 0.000 1.081 230 E HN 0.215 nan 8.360 nan 0.000 0.395 231 V N 3.081 123.194 119.914 0.333 0.000 2.487 231 V HA 0.619 4.739 4.120 -0.001 0.000 0.298 231 V C -0.551 175.721 176.094 0.296 0.000 1.028 231 V CA -0.767 61.712 62.300 0.297 0.000 0.860 231 V CB 1.498 33.428 31.823 0.177 0.000 0.991 231 V HN 0.788 nan 8.190 nan 0.000 0.427 232 A N 4.575 127.606 122.820 0.352 0.000 2.277 232 A HA 0.753 5.072 4.320 -0.001 0.000 0.318 232 A C -0.441 177.233 177.584 0.150 0.000 1.339 232 A CA -0.507 51.697 52.037 0.277 0.000 0.875 232 A CB 0.316 19.569 19.000 0.423 0.000 1.158 232 A HN 0.875 nan 8.150 nan 0.000 0.514 233 D N 1.619 122.080 120.400 0.103 0.000 2.490 233 D HA 0.619 5.258 4.640 -0.001 0.000 0.232 233 D C -1.017 175.305 176.300 0.037 0.000 1.053 233 D CA -0.685 53.348 54.000 0.055 0.000 0.914 233 D CB 1.963 42.783 40.800 0.034 0.000 1.431 233 D HN 0.150 nan 8.370 nan 0.000 0.483 234 K N 0.659 121.068 120.400 0.014 0.000 2.507 234 K HA 0.359 4.679 4.320 -0.001 0.000 0.252 234 K C -0.680 175.906 176.600 -0.023 0.000 0.943 234 K CA -0.431 55.854 56.287 -0.003 0.000 0.808 234 K CB 1.462 33.959 32.500 -0.006 0.000 1.142 234 K HN 0.590 nan 8.250 nan 0.000 0.426 235 T N -0.123 114.411 114.554 -0.033 0.000 2.847 235 T HA 0.832 5.182 4.350 -0.001 0.000 0.279 235 T C 0.332 174.995 174.700 -0.061 0.000 0.984 235 T CA -0.650 61.415 62.100 -0.059 0.000 0.988 235 T CB 1.524 70.351 68.868 -0.068 0.000 1.040 235 T HN 0.572 nan 8.240 nan 0.000 0.528 236 G N -0.925 107.817 108.800 -0.096 0.000 2.759 236 G HA2 0.693 4.652 3.960 -0.001 0.000 0.297 236 G HA3 0.693 4.652 3.960 -0.001 0.000 0.297 236 G C -1.588 173.216 174.900 -0.160 0.000 1.434 236 G CA -0.622 44.430 45.100 -0.080 0.000 0.980 236 G HN 1.081 nan 8.290 nan 0.000 0.531 237 A N 0.180 122.921 122.820 -0.132 0.000 2.427 237 A HA 0.996 5.316 4.320 -0.001 0.000 0.298 237 A C 0.087 177.659 177.584 -0.019 0.000 1.036 237 A CA 0.029 51.968 52.037 -0.163 0.000 0.701 237 A CB 1.861 20.745 19.000 -0.194 0.000 1.250 237 A HN 1.957 nan 8.150 nan 0.000 0.412 241 Y N 0.286 120.617 120.300 0.051 0.000 3.589 241 Y HA -0.102 4.447 4.550 -0.001 0.000 0.218 241 Y C 1.565 177.521 175.900 0.094 0.000 1.234 241 Y CA 1.765 59.900 58.100 0.058 0.000 1.576 241 Y CB -1.700 36.781 38.460 0.036 0.000 1.487 241 Y HN 2.290 nan 8.280 nan 0.000 0.616 242 G N -0.026 108.890 108.800 0.193 0.000 2.283 242 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.280 242 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.280 242 G C 0.236 175.281 174.900 0.242 0.000 1.029 242 G CA 0.505 45.748 45.100 0.238 0.000 0.840 242 G HN 0.573 nan 8.290 nan 0.000 0.505 243 T N -0.013 114.662 114.554 0.201 0.000 2.834 243 T HA 0.470 4.819 4.350 -0.001 0.000 0.298 243 T C 0.491 175.170 174.700 -0.034 0.000 0.966 243 T CA 0.394 62.570 62.100 0.127 0.000 1.141 243 T CB 1.075 70.023 68.868 0.134 0.000 0.905 243 T HN 0.529 nan 8.240 nan 0.000 0.535 244 R N 3.371 123.800 120.500 -0.119 0.000 2.518 244 R HA 0.380 4.719 4.340 -0.001 0.000 0.296 244 R C -1.425 174.733 176.300 -0.237 0.000 1.080 244 R CA -0.617 55.286 56.100 -0.328 0.000 0.922 244 R CB 0.318 30.354 30.300 -0.439 0.000 1.184 244 R HN 0.486 nan 8.270 nan 0.000 0.445 245 N N 1.715 120.288 118.700 -0.213 0.000 2.292 245 N HA 0.433 5.172 4.740 -0.001 0.000 0.303 245 N C -1.593 173.831 175.510 -0.143 0.000 1.140 245 N CA -0.669 52.280 53.050 -0.167 0.000 0.788 245 N CB 2.020 40.446 38.487 -0.101 0.000 1.361 245 N HN 0.473 nan 8.380 nan 0.000 0.489 246 D N 0.508 120.836 120.400 -0.120 0.000 2.970 246 D HA 0.446 5.085 4.640 -0.001 0.000 0.230 246 D C -1.022 175.241 176.300 -0.062 0.000 1.276 246 D CA -0.484 53.467 54.000 -0.083 0.000 0.910 246 D CB 1.281 42.032 40.800 -0.082 0.000 1.590 246 D HN 0.507 nan 8.370 nan 0.000 0.551 247 I N 0.013 120.562 120.570 -0.035 0.000 2.569 247 I HA 1.002 5.172 4.170 -0.001 0.000 0.296 247 I C -0.927 175.187 176.117 -0.004 0.000 1.028 247 I CA -0.833 60.457 61.300 -0.017 0.000 1.082 247 I CB 2.108 40.105 38.000 -0.005 0.000 1.264 247 I HN 0.407 nan 8.210 nan 0.000 0.429 248 A N 5.750 128.567 122.820 -0.005 0.000 2.606 248 A HA 0.780 5.099 4.320 -0.001 0.000 0.293 248 A C -1.236 176.313 177.584 -0.058 0.000 1.082 248 A CA -0.632 51.401 52.037 -0.006 0.000 0.685 248 A CB 1.651 20.654 19.000 0.005 0.000 1.284 248 A HN 0.588 nan 8.150 nan 0.000 0.408 249 I N 1.181 121.685 120.570 -0.109 0.000 2.392 249 I HA 0.503 4.672 4.170 -0.001 0.000 0.295 249 I C -0.424 175.419 176.117 -0.457 0.000 0.985 249 I CA -0.413 60.656 61.300 -0.386 0.000 1.221 249 I CB 0.859 38.497 38.000 -0.603 0.000 1.366 249 I HN 0.485 nan 8.210 nan 0.000 0.467 250 I N 4.948 125.216 120.570 -0.502 0.000 2.466 250 I HA 0.324 4.494 4.170 -0.001 0.000 0.289 250 I C -0.888 175.020 176.117 -0.348 0.000 1.026 250 I CA -0.500 60.696 61.300 -0.173 0.000 1.078 250 I CB 2.139 40.213 38.000 0.123 0.000 1.249 250 I HN 0.389 nan 8.210 nan 0.000 0.429 251 W N 7.354 128.649 121.300 -0.010 0.000 2.329 251 W HA 0.351 5.010 4.660 -0.002 0.000 0.312 251 W C -2.498 173.783 176.519 -0.397 0.000 1.054 251 W CA -1.680 55.570 57.345 -0.159 0.000 1.245 251 W CB 1.505 30.900 29.460 -0.108 0.000 1.255 251 W HN 0.142 nan 8.180 nan 0.000 0.436 255 K N 0.621 120.924 120.400 -0.161 0.000 2.376 255 K HA 0.622 4.942 4.320 -0.001 0.000 0.257 255 K C -0.242 176.288 176.600 -0.118 0.000 0.939 255 K CA 0.276 56.502 56.287 -0.103 0.000 0.809 255 K CB 1.960 34.421 32.500 -0.065 0.000 1.121 255 K HN 0.394 nan 8.250 nan 0.000 0.425 256 G N 2.214 110.972 108.800 -0.070 0.000 2.373 256 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.634 256 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.634 256 G C -1.552 173.329 174.900 -0.032 0.000 1.267 256 G CA -1.084 43.981 45.100 -0.059 0.000 1.008 256 G HN 0.519 nan 8.290 nan 0.000 0.497 257 D N 2.223 122.599 120.400 -0.040 0.000 2.372 257 D HA 0.509 5.149 4.640 -0.001 0.000 0.243 257 D C -1.506 174.724 176.300 -0.116 0.000 1.121 257 D CA -0.440 53.541 54.000 -0.032 0.000 0.898 257 D CB 0.896 41.675 40.800 -0.033 0.000 1.202 257 D HN 0.314 nan 8.370 nan 0.000 0.428 258 P HA 0.006 nan 4.420 nan 0.000 0.269 258 P C -0.596 176.507 177.300 -0.329 0.000 1.209 258 P CA -0.240 62.554 63.100 -0.510 0.000 0.776 258 P CB 0.584 31.804 31.700 -0.801 0.000 0.876 259 V N 3.433 123.150 119.914 -0.328 0.000 2.394 259 V HA 0.194 4.313 4.120 -0.001 0.000 0.282 259 V C 0.671 176.644 176.094 -0.201 0.000 1.031 259 V CA -0.703 61.490 62.300 -0.178 0.000 0.881 259 V CB 1.495 33.291 31.823 -0.045 0.000 0.982 259 V HN 0.427 nan 8.190 nan 0.000 0.451 260 V N 4.584 124.420 119.914 -0.130 0.000 2.509 260 V HA 0.856 4.976 4.120 -0.001 0.000 0.284 260 V C -0.683 175.393 176.094 -0.031 0.000 1.047 260 V CA -0.581 61.673 62.300 -0.077 0.000 0.952 260 V CB 1.410 33.227 31.823 -0.010 0.000 0.988 260 V HN 0.718 nan 8.190 nan 0.000 0.469 261 L N 4.170 125.385 121.223 -0.013 0.000 2.493 261 L HA 0.939 5.279 4.340 -0.001 0.000 0.265 261 L C -0.382 176.495 176.870 0.012 0.000 0.954 261 L CA -0.312 54.523 54.840 -0.009 0.000 0.844 261 L CB 1.665 43.704 42.059 -0.034 0.000 1.302 261 L HN 1.203 nan 8.230 nan 0.000 0.405 262 A N 4.475 127.314 122.820 0.032 0.000 2.330 262 A HA 0.825 5.144 4.320 -0.001 0.000 0.313 262 A C -1.458 176.087 177.584 -0.065 0.000 1.124 262 A CA -0.527 51.508 52.037 -0.003 0.000 0.774 262 A CB 1.621 20.641 19.000 0.033 0.000 1.198 262 A HN 0.616 nan 8.150 nan 0.000 0.465 263 V N 4.434 124.280 119.914 -0.114 0.000 2.349 263 V HA 0.405 4.525 4.120 -0.001 0.000 0.284 263 V C -0.347 175.596 176.094 -0.252 0.000 1.014 263 V CA -0.168 62.023 62.300 -0.182 0.000 0.826 263 V CB 0.725 32.456 31.823 -0.153 0.000 1.009 263 V HN 0.776 nan 8.190 nan 0.000 0.431 264 L N 4.080 125.055 121.223 -0.412 0.000 2.330 264 L HA 0.947 5.286 4.340 -0.001 0.000 0.271 264 L C 0.105 176.483 176.870 -0.820 0.000 1.013 264 L CA -0.384 54.064 54.840 -0.653 0.000 0.816 264 L CB 2.199 43.690 42.059 -0.947 0.000 1.287 264 L HN 0.750 nan 8.230 nan 0.000 0.435 265 S N 0.251 115.600 115.700 -0.586 0.000 2.550 265 S HA 0.862 5.331 4.470 -0.001 0.000 0.270 265 S C -0.859 173.846 174.600 0.175 0.000 1.145 265 S CA -0.511 57.573 58.200 -0.192 0.000 0.852 265 S CB 2.046 65.188 63.200 -0.097 0.000 1.119 265 S HN 0.823 nan 8.310 nan 0.000 0.465 266 S N 1.172 117.118 115.700 0.410 0.000 2.656 266 S HA 0.831 5.300 4.470 -0.001 0.000 0.273 266 S C -1.193 173.562 174.600 0.258 0.000 1.168 266 S CA -1.182 57.220 58.200 0.336 0.000 0.817 266 S CB 1.498 64.907 63.200 0.348 0.000 1.146 266 S HN 0.988 nan 8.310 nan 0.000 0.475 267 R N -0.114 120.527 120.500 0.235 0.000 2.888 267 R HA 0.463 4.803 4.340 -0.001 0.000 0.264 267 R C -0.136 176.306 176.300 0.237 0.000 1.045 267 R CA -0.529 55.694 56.100 0.205 0.000 0.962 267 R CB 0.794 31.203 30.300 0.181 0.000 1.210 267 R HN 0.848 nan 8.270 nan 0.000 0.479 268 D N 0.480 120.995 120.400 0.192 0.000 2.277 268 D HA -0.050 4.589 4.640 -0.001 0.000 0.208 268 D C -0.275 176.206 176.300 0.302 0.000 0.962 268 D CA 0.977 55.099 54.000 0.204 0.000 0.865 268 D CB 0.388 41.259 40.800 0.118 0.000 0.939 268 D HN 0.190 nan 8.370 nan 0.000 0.510 269 K N 0.179 120.687 120.400 0.181 0.000 2.164 269 K HA 0.216 4.535 4.320 -0.001 0.000 0.258 269 K C 0.718 177.068 176.600 -0.416 0.000 0.951 269 K CA -0.752 55.519 56.287 -0.026 0.000 0.844 269 K CB 2.623 35.104 32.500 -0.032 0.000 1.099 269 K HN -0.234 nan 8.250 nan 0.000 0.435 270 K N 1.358 121.228 120.400 -0.883 0.000 2.044 270 K HA -0.187 4.133 4.320 -0.001 0.000 0.210 270 K C 0.480 176.780 176.600 -0.500 0.000 1.049 270 K CA 1.997 57.543 56.287 -1.235 0.000 0.927 270 K CB 0.074 32.118 32.500 -0.760 0.000 0.713 270 K HN 0.482 nan 8.250 nan 0.000 0.443 271 D N 0.212 120.448 120.400 -0.274 0.000 2.336 271 D HA 0.205 4.845 4.640 -0.001 0.000 0.228 271 D C -0.716 175.532 176.300 -0.087 0.000 1.120 271 D CA 0.294 54.211 54.000 -0.139 0.000 0.839 271 D CB 0.240 40.980 40.800 -0.099 0.000 0.932 271 D HN 0.390 nan 8.370 nan 0.000 0.509 272 A N 0.738 123.510 122.820 -0.080 0.000 2.498 272 A HA 0.126 4.446 4.320 -0.001 0.000 0.239 272 A C 0.622 178.212 177.584 0.010 0.000 1.068 272 A CA 0.142 52.172 52.037 -0.013 0.000 0.766 272 A CB 0.395 19.415 19.000 0.034 0.000 1.003 272 A HN 0.005 nan 8.150 nan 0.000 0.497 273 K N 0.788 121.184 120.400 -0.008 0.000 2.118 273 K HA 0.450 4.769 4.320 -0.001 0.000 0.267 273 K C -0.779 175.826 176.600 0.007 0.000 0.991 273 K CA -0.232 56.010 56.287 -0.074 0.000 0.916 273 K CB 1.067 33.492 32.500 -0.125 0.000 1.041 273 K HN 0.716 nan 8.250 nan 0.000 0.455 274 Y N -1.258 119.066 120.300 0.039 0.000 2.403 274 Y HA 0.474 5.024 4.550 -0.001 0.000 0.323 274 Y C -0.413 175.511 175.900 0.041 0.000 1.226 274 Y CA -1.346 56.778 58.100 0.040 0.000 1.235 274 Y CB 0.923 39.393 38.460 0.017 0.000 1.248 274 Y HN 0.371 nan 8.280 nan 0.000 0.489 275 D N 1.333 121.898 120.400 0.274 0.000 2.492 275 D HA 0.179 4.819 4.640 -0.001 0.000 0.248 275 D C -0.203 176.161 176.300 0.107 0.000 1.101 275 D CA -0.337 53.778 54.000 0.190 0.000 0.840 275 D CB 1.442 42.389 40.800 0.245 0.000 1.209 275 D HN 0.713 nan 8.370 nan 0.000 0.524 276 D N 2.540 123.030 120.400 0.149 0.000 2.221 276 D HA -0.137 4.502 4.640 -0.001 0.000 0.204 276 D C 1.466 177.714 176.300 -0.086 0.000 0.982 276 D CA 0.962 54.981 54.000 0.033 0.000 0.857 276 D CB 0.387 41.227 40.800 0.066 0.000 0.934 276 D HN 0.481 nan 8.370 nan 0.000 0.475 277 K N 0.072 120.413 120.400 -0.099 0.000 2.148 277 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 277 K C 2.023 178.376 176.600 -0.412 0.000 1.050 277 K CA 0.188 56.391 56.287 -0.140 0.000 0.942 277 K CB -0.101 32.428 32.500 0.048 0.000 0.724 277 K HN 0.070 nan 8.250 nan 0.000 0.446 278 L N 1.463 122.185 121.223 -0.834 0.000 2.012 278 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 278 L C 1.841 178.487 176.870 -0.373 0.000 1.073 278 L CA 1.690 55.985 54.840 -0.909 0.000 0.748 278 L CB -0.304 41.246 42.059 -0.848 0.000 0.891 278 L HN 0.009 nan 8.230 nan 0.000 0.431 279 I N 0.223 120.635 120.570 -0.264 0.000 2.226 279 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 279 I C 2.668 178.710 176.117 -0.126 0.000 1.100 279 I CA 1.526 62.724 61.300 -0.170 0.000 1.374 279 I CB -1.219 36.690 38.000 -0.152 0.000 1.057 279 I HN 0.329 nan 8.210 nan 0.000 0.413 280 A N 0.044 122.793 122.820 -0.120 0.000 1.877 280 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 280 A C 2.261 179.800 177.584 -0.075 0.000 1.186 280 A CA 1.609 53.596 52.037 -0.083 0.000 0.620 280 A CB -0.489 18.474 19.000 -0.062 0.000 0.822 280 A HN 0.357 nan 8.150 nan 0.000 0.443 281 E N -0.103 120.047 120.200 -0.083 0.000 2.106 281 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 281 E C 2.347 178.936 176.600 -0.018 0.000 0.984 281 E CA 1.179 57.553 56.400 -0.044 0.000 0.806 281 E CB -0.687 29.008 29.700 -0.009 0.000 0.750 281 E HN 0.561 nan 8.360 nan 0.000 0.458 282 A N 0.759 123.577 122.820 -0.003 0.000 1.902 282 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 282 A C 2.446 180.106 177.584 0.126 0.000 1.181 282 A CA 2.100 54.217 52.037 0.132 0.000 0.623 282 A CB -0.912 18.107 19.000 0.032 0.000 0.818 282 A HN 0.245 nan 8.150 nan 0.000 0.443 283 T N 0.108 114.664 114.554 0.004 0.000 2.746 283 T HA -0.139 4.211 4.350 -0.001 0.000 0.267 283 T C 1.888 176.553 174.700 -0.058 0.000 1.039 283 T CA 1.766 63.849 62.100 -0.029 0.000 1.142 283 T CB -0.216 68.613 68.868 -0.065 0.000 0.866 283 T HN 0.583 nan 8.240 nan 0.000 0.444 284 K N 0.641 120.995 120.400 -0.076 0.000 2.097 284 K HA -0.040 4.280 4.320 -0.001 0.000 0.206 284 K C 2.302 178.837 176.600 -0.109 0.000 1.049 284 K CA 0.946 57.165 56.287 -0.114 0.000 0.933 284 K CB -0.397 32.042 32.500 -0.101 0.000 0.717 284 K HN 0.179 nan 8.250 nan 0.000 0.442 285 V N 1.036 120.894 119.914 -0.093 0.000 2.343 285 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 285 V C 2.283 178.330 176.094 -0.079 0.000 1.051 285 V CA 1.410 63.599 62.300 -0.185 0.000 1.036 285 V CB -0.408 31.128 31.823 -0.478 0.000 0.654 285 V HN 0.076 nan 8.190 nan 0.000 0.451 286 V N -0.238 119.724 119.914 0.080 0.000 2.287 286 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 286 V C 2.465 178.560 176.094 0.001 0.000 1.053 286 V CA 2.088 64.449 62.300 0.101 0.000 1.027 286 V CB -0.470 31.401 31.823 0.080 0.000 0.646 286 V HN 0.402 nan 8.190 nan 0.000 0.447 287 V N -0.313 119.558 119.914 -0.071 0.000 2.332 287 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 287 V C 2.433 178.479 176.094 -0.080 0.000 1.055 287 V CA 2.505 64.722 62.300 -0.139 0.000 1.038 287 V CB -0.618 30.988 31.823 -0.362 0.000 0.651 287 V HN 0.534 nan 8.190 nan 0.000 0.450 288 K N 0.016 120.362 120.400 -0.091 0.000 2.097 288 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 288 K C 2.076 178.651 176.600 -0.040 0.000 1.050 288 K CA 1.426 57.671 56.287 -0.070 0.000 0.938 288 K CB -0.341 32.102 32.500 -0.095 0.000 0.718 288 K HN 0.451 nan 8.250 nan 0.000 0.442 289 A N 0.238 123.035 122.820 -0.039 0.000 1.968 289 A HA 0.037 4.356 4.320 -0.001 0.000 0.217 289 A C 0.733 178.321 177.584 0.007 0.000 1.169 289 A CA 0.612 52.638 52.037 -0.019 0.000 0.638 289 A CB -0.141 18.855 19.000 -0.008 0.000 0.812 289 A HN 0.167 nan 8.150 nan 0.000 0.446 290 L N 0.000 121.237 121.223 0.023 0.000 2.949 290 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 290 L CA 0.000 54.869 54.840 0.049 0.000 0.813 290 L CB 0.000 42.101 42.059 0.070 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502