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 3ldu_1_A DATA FIRST_RESID 2 DATA SEQUENCE KNYTLISPCF FGXEKXLARE ITNLGYEIIK TEDGRITYKT DEFGIAKSNX DATA SEQUENCE WLRCAERVHL KIAEFEAKSF DELFENTKRI NWSRYIPYGA QFPISKASSI DATA SEQUENCE KSKLYSTPDV QAIVKKAIVE SLKKSYLEDG LLKEDKEKYP IFVFIHKDKV DATA SEQUENCE TISIDTTGDA LHKRGYREKX XKAPIRETLA AGLIYLTPWK AGRVLVDPXC DATA SEQUENCE GSGTILIEAA XIGINXAPGL NREFISEKWR TLDKKIWWDV RKDAFNKIDN DATA SEQUENCE ESKFKIYGYD IDEESIDIAR ENAEIAGVDE YIEFNVGDAT QFKSEDEFGF DATA SEQUENCE IITNPPYGER LEDKDSVKQL YKELGYAFRK LKNWSYYLIT SYEDFEYEFG DATA SEQUENCE QKADKKRKLY NGXLKTNFFQ YPGPKPPRN 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.406 176.600 -0.323 0.000 0.988 2 K CA 0.000 56.167 56.287 -0.200 0.000 0.838 2 K CB 0.000 32.378 32.500 -0.203 0.000 1.064 3 N N 0.048 118.578 118.700 -0.282 0.000 2.443 3 N HA 0.803 5.568 4.740 0.041 0.000 0.293 3 N C -1.201 174.091 175.510 -0.363 0.000 1.159 3 N CA -0.380 52.488 53.050 -0.303 0.000 0.904 3 N CB 0.772 39.180 38.487 -0.131 0.000 1.214 3 N HN 0.563 nan 8.380 nan 0.000 0.513 4 Y N -0.781 119.464 120.300 -0.091 0.000 2.509 4 Y HA 0.442 5.016 4.550 0.040 0.000 0.341 4 Y C 0.341 176.141 175.900 -0.166 0.000 1.038 4 Y CA -0.722 57.311 58.100 -0.111 0.000 1.089 4 Y CB 1.509 39.886 38.460 -0.139 0.000 1.241 4 Y HN 0.236 nan 8.280 nan 0.000 0.468 5 T N 4.453 119.022 114.554 0.026 0.000 2.758 5 T HA 0.622 4.997 4.350 0.041 0.000 0.285 5 T C -0.423 174.157 174.700 -0.200 0.000 0.981 5 T CA -0.564 61.471 62.100 -0.108 0.000 0.965 5 T CB 0.002 68.830 68.868 -0.068 0.000 0.927 5 T HN 0.316 nan 8.240 nan 0.000 0.448 6 L N 3.679 124.631 121.223 -0.452 0.000 2.322 6 L HA 0.704 5.068 4.340 0.041 0.000 0.269 6 L C -0.495 176.096 176.870 -0.465 0.000 1.012 6 L CA -1.236 53.283 54.840 -0.536 0.000 0.815 6 L CB 1.762 43.314 42.059 -0.845 0.000 1.295 6 L HN 0.484 nan 8.230 nan 0.000 0.438 7 I N 0.620 121.090 120.570 -0.166 0.000 2.466 7 I HA 0.306 4.501 4.170 0.041 0.000 0.289 7 I C -0.602 175.611 176.117 0.160 0.000 1.026 7 I CA -0.186 61.120 61.300 0.010 0.000 1.078 7 I CB 2.156 40.118 38.000 -0.062 0.000 1.249 7 I HN 0.454 nan 8.210 nan 0.000 0.429 8 S N 7.085 122.938 115.700 0.254 0.000 2.566 8 S HA 0.485 4.980 4.470 0.041 0.000 0.324 8 S C -2.513 172.130 174.600 0.073 0.000 1.081 8 S CA -1.257 57.057 58.200 0.190 0.000 1.105 8 S CB 1.499 64.826 63.200 0.213 0.000 0.981 8 S HN 0.292 nan 8.310 nan 0.000 0.464 9 P HA 0.432 nan 4.420 nan 0.000 0.274 9 P C -0.598 176.658 177.300 -0.074 0.000 1.237 9 P CA -0.478 62.578 63.100 -0.074 0.000 0.793 9 P CB 0.359 32.002 31.700 -0.094 0.000 0.977 10 C N -0.474 118.741 119.300 -0.141 0.000 3.288 10 C HA 0.600 5.084 4.460 0.041 0.000 0.318 10 C C -0.540 174.309 174.990 -0.236 0.000 1.356 10 C CA -1.147 57.811 59.018 -0.100 0.000 1.359 10 C CB 0.063 27.811 27.740 0.013 0.000 1.688 10 C HN 0.344 nan 8.230 nan 0.000 0.467 11 F N 1.152 121.042 119.950 -0.099 0.000 2.506 11 F HA 0.469 5.021 4.527 0.041 0.000 0.351 11 F C 0.766 176.533 175.800 -0.055 0.000 1.136 11 F CA 0.278 58.193 58.000 -0.143 0.000 1.298 11 F CB 0.356 39.344 39.000 -0.019 0.000 1.145 11 F HN 0.461 nan 8.300 nan 0.000 0.593 12 F N 2.076 122.242 119.950 0.360 0.000 2.608 12 F HA 0.378 4.928 4.527 0.039 0.000 0.380 12 F C 0.959 176.834 175.800 0.124 0.000 1.083 12 F CA 0.263 58.403 58.000 0.234 0.000 1.266 12 F CB -0.759 38.437 39.000 0.327 0.000 1.076 12 F HN 0.664 nan 8.300 nan 0.000 0.574 19 A N 0.618 123.382 122.820 -0.094 0.000 1.933 19 A HA -0.170 4.174 4.320 0.041 0.000 0.218 19 A C 2.313 179.819 177.584 -0.130 0.000 1.175 19 A CA 2.080 54.052 52.037 -0.108 0.000 0.628 19 A CB -0.597 18.365 19.000 -0.064 0.000 0.814 19 A HN 0.494 nan 8.150 nan 0.000 0.444 20 R N -0.146 120.268 120.500 -0.143 0.000 2.081 20 R HA -0.146 4.218 4.340 0.041 0.000 0.235 20 R C 2.005 178.176 176.300 -0.215 0.000 1.131 20 R CA 1.691 57.685 56.100 -0.177 0.000 0.960 20 R CB -0.275 29.899 30.300 -0.211 0.000 0.856 20 R HN 0.681 nan 8.270 nan 0.000 0.436 21 E N 0.266 120.326 120.200 -0.233 0.000 2.077 21 E HA -0.202 4.172 4.350 0.041 0.000 0.193 21 E C 2.076 178.575 176.600 -0.170 0.000 0.989 21 E CA 1.528 57.806 56.400 -0.203 0.000 0.800 21 E CB -0.123 29.504 29.700 -0.122 0.000 0.746 21 E HN 0.421 nan 8.360 nan 0.000 0.452 22 I N 0.967 121.425 120.570 -0.187 0.000 2.226 22 I HA -0.244 3.951 4.170 0.041 0.000 0.245 22 I C 2.411 178.441 176.117 -0.144 0.000 1.100 22 I CA 1.101 62.280 61.300 -0.203 0.000 1.374 22 I CB -0.313 37.451 38.000 -0.393 0.000 1.057 22 I HN 0.087 nan 8.210 nan 0.000 0.413 23 T N 0.186 114.654 114.554 -0.143 0.000 2.746 23 T HA -0.168 4.207 4.350 0.041 0.000 0.267 23 T C 1.586 176.180 174.700 -0.175 0.000 1.039 23 T CA 1.648 63.673 62.100 -0.124 0.000 1.142 23 T CB -0.495 68.309 68.868 -0.107 0.000 0.866 23 T HN 0.401 nan 8.240 nan 0.000 0.444 24 N N 0.502 119.082 118.700 -0.200 0.000 2.381 24 N HA 0.084 4.848 4.740 0.041 0.000 0.182 24 N C 1.427 176.755 175.510 -0.303 0.000 1.025 24 N CA 0.411 53.322 53.050 -0.232 0.000 0.888 24 N CB -0.176 38.175 38.487 -0.227 0.000 0.965 24 N HN 0.307 nan 8.380 nan 0.000 0.438 25 L N -0.774 120.244 121.223 -0.340 0.000 2.552 25 L HA 0.114 4.479 4.340 0.041 0.000 0.227 25 L C 1.243 177.683 176.870 -0.716 0.000 1.146 25 L CA 0.312 54.846 54.840 -0.511 0.000 0.858 25 L CB -0.126 41.660 42.059 -0.456 0.000 0.969 25 L HN 0.282 nan 8.230 nan 0.000 0.451 26 G N -1.480 107.025 108.800 -0.492 0.000 2.141 26 G HA2 -0.267 3.718 3.960 0.041 0.000 0.231 26 G HA3 -0.267 3.718 3.960 0.041 0.000 0.231 26 G C -0.188 174.563 174.900 -0.250 0.000 0.984 26 G CA -0.505 44.369 45.100 -0.377 0.000 0.660 26 G HN 0.158 nan 8.290 nan 0.000 0.525 27 Y N 0.501 120.794 120.300 -0.012 0.000 2.376 27 Y HA 0.618 5.175 4.550 0.012 0.000 0.325 27 Y C 0.678 176.604 175.900 0.044 0.000 1.199 27 Y CA -1.892 56.240 58.100 0.052 0.000 1.206 27 Y CB 0.965 39.520 38.460 0.158 0.000 1.229 27 Y HN 0.219 nan 8.280 nan 0.000 0.480 28 E N 2.716 123.074 120.200 0.264 0.000 2.259 28 E HA 0.292 4.667 4.350 0.041 0.000 0.281 28 E C -0.977 175.724 176.600 0.170 0.000 1.037 28 E CA -0.292 56.199 56.400 0.153 0.000 0.854 28 E CB 0.463 30.230 29.700 0.111 0.000 1.051 28 E HN 0.564 nan 8.360 nan 0.000 0.409 29 I N 6.402 127.040 120.570 0.114 0.000 2.396 29 I HA -0.016 4.178 4.170 0.041 0.000 0.289 29 I C 0.978 177.147 176.117 0.088 0.000 1.056 29 I CA -0.474 60.893 61.300 0.112 0.000 1.365 29 I CB 0.754 38.785 38.000 0.051 0.000 1.407 29 I HN 0.681 nan 8.210 nan 0.000 0.509 30 I N 4.847 125.476 120.570 0.099 0.000 2.628 30 I HA 0.108 4.303 4.170 0.041 0.000 0.255 30 I C 0.856 177.002 176.117 0.049 0.000 1.119 30 I CA 1.133 62.471 61.300 0.063 0.000 1.448 30 I CB -0.512 37.518 38.000 0.051 0.000 1.133 30 I HN 0.543 nan 8.210 nan 0.000 0.438 31 K N 0.085 120.519 120.400 0.056 0.000 2.550 31 K HA 0.357 4.701 4.320 0.041 0.000 0.252 31 K C -1.322 175.303 176.600 0.041 0.000 0.943 31 K CA -0.236 56.075 56.287 0.040 0.000 0.806 31 K CB 1.894 34.412 32.500 0.031 0.000 1.289 31 K HN -0.161 nan 8.250 nan 0.000 0.435 32 T N 3.268 117.840 114.554 0.030 0.000 2.791 32 T HA 0.369 4.743 4.350 0.041 0.000 0.288 32 T C -1.031 173.684 174.700 0.025 0.000 0.999 32 T CA -0.597 61.520 62.100 0.027 0.000 0.952 32 T CB 1.158 70.040 68.868 0.022 0.000 0.938 32 T HN 0.524 nan 8.240 nan 0.000 0.444 33 E N 1.361 121.576 120.200 0.025 0.000 2.410 33 E HA 0.303 4.677 4.350 0.041 0.000 0.269 33 E C -1.121 175.516 176.600 0.062 0.000 0.937 33 E CA -1.187 55.228 56.400 0.024 0.000 0.793 33 E CB 1.243 30.941 29.700 -0.004 0.000 1.314 33 E HN 0.426 nan 8.360 nan 0.000 0.447 34 D N 0.718 121.166 120.400 0.080 0.000 2.451 34 D HA 0.122 4.786 4.640 0.041 0.000 0.254 34 D C 1.005 177.531 176.300 0.376 0.000 1.204 34 D CA 1.472 55.595 54.000 0.205 0.000 0.896 34 D CB 0.682 41.502 40.800 0.033 0.000 1.136 34 D HN 0.783 nan 8.370 nan 0.000 0.499 35 G N 3.040 112.064 108.800 0.374 0.000 2.184 35 G HA2 -0.306 3.679 3.960 0.041 0.000 0.264 35 G HA3 -0.306 3.679 3.960 0.041 0.000 0.264 35 G C 0.206 175.067 174.900 -0.064 0.000 0.975 35 G CA 0.512 45.644 45.100 0.054 0.000 0.642 35 G HN 0.753 nan 8.290 nan 0.000 0.536 36 R N -1.098 119.389 120.500 -0.022 0.000 2.563 36 R HA 0.686 5.051 4.340 0.041 0.000 0.262 36 R C -1.092 175.202 176.300 -0.009 0.000 1.128 36 R CA -1.280 54.783 56.100 -0.061 0.000 0.969 36 R CB 1.079 31.273 30.300 -0.177 0.000 1.251 36 R HN 0.080 nan 8.270 nan 0.000 0.442 37 I N 2.366 122.955 120.570 0.031 0.000 2.377 37 I HA 0.364 4.558 4.170 0.041 0.000 0.293 37 I C -0.095 176.131 176.117 0.181 0.000 0.987 37 I CA -0.617 60.730 61.300 0.078 0.000 1.185 37 I CB 1.881 39.904 38.000 0.039 0.000 1.341 37 I HN 0.697 nan 8.210 nan 0.000 0.455 38 T N 7.339 121.989 114.554 0.160 0.000 2.794 38 T HA 0.661 5.036 4.350 0.041 0.000 0.280 38 T C -0.686 174.163 174.700 0.248 0.000 0.987 38 T CA -0.358 61.833 62.100 0.152 0.000 0.993 38 T CB 0.919 69.810 68.868 0.038 0.000 0.939 38 T HN 0.490 nan 8.240 nan 0.000 0.449 39 Y N -0.336 119.959 120.300 -0.008 0.000 2.588 39 Y HA 0.745 5.307 4.550 0.021 0.000 0.343 39 Y C -0.755 175.128 175.900 -0.027 0.000 1.065 39 Y CA -1.548 56.551 58.100 -0.002 0.000 1.038 39 Y CB 1.540 40.014 38.460 0.023 0.000 1.297 39 Y HN 0.259 nan 8.280 nan 0.000 0.467 40 K N 1.616 122.048 120.400 0.053 0.000 2.164 40 K HA 0.656 5.001 4.320 0.041 0.000 0.258 40 K C -0.768 175.776 176.600 -0.092 0.000 0.951 40 K CA -0.519 55.740 56.287 -0.046 0.000 0.844 40 K CB 1.903 34.409 32.500 0.010 0.000 1.099 40 K HN 0.962 nan 8.250 nan 0.000 0.435 41 T N -1.128 113.292 114.554 -0.223 0.000 2.865 41 T HA 0.324 4.698 4.350 0.041 0.000 0.294 41 T C -0.473 174.133 174.700 -0.158 0.000 1.119 41 T CA -1.010 60.829 62.100 -0.435 0.000 1.007 41 T CB 1.323 69.635 68.868 -0.927 0.000 1.225 41 T HN 0.572 nan 8.240 nan 0.000 0.515 42 D N 0.059 120.454 120.400 -0.009 0.000 2.425 42 D HA 0.125 4.790 4.640 0.041 0.000 0.274 42 D C 1.403 177.676 176.300 -0.045 0.000 1.242 42 D CA -0.426 53.590 54.000 0.028 0.000 1.060 42 D CB 0.203 41.126 40.800 0.205 0.000 1.112 42 D HN 0.753 nan 8.370 nan 0.000 0.561 43 E N -0.474 119.672 120.200 -0.089 0.000 2.409 43 E HA -0.143 4.231 4.350 0.041 0.000 0.198 43 E C 1.239 177.780 176.600 -0.098 0.000 1.024 43 E CA 0.594 56.870 56.400 -0.206 0.000 0.861 43 E CB -0.564 28.961 29.700 -0.292 0.000 0.788 43 E HN 0.487 nan 8.360 nan 0.000 0.521 44 F N 1.249 121.241 119.950 0.072 0.000 2.797 44 F HA 0.289 4.836 4.527 0.033 0.000 0.302 44 F C 2.323 178.147 175.800 0.041 0.000 1.130 44 F CA 0.406 58.438 58.000 0.052 0.000 1.387 44 F CB 0.184 39.233 39.000 0.081 0.000 1.107 44 F HN 0.119 nan 8.300 nan 0.000 0.577 45 G N 0.662 109.577 108.800 0.192 0.000 2.422 45 G HA2 -0.197 3.787 3.960 0.041 0.000 0.218 45 G HA3 -0.197 3.787 3.960 0.041 0.000 0.218 45 G C 1.753 176.619 174.900 -0.057 0.000 1.146 45 G CA 0.771 45.876 45.100 0.009 0.000 0.769 45 G HN 0.349 nan 8.290 nan 0.000 0.547 46 I N 1.155 121.634 120.570 -0.152 0.000 2.202 46 I HA -0.117 4.078 4.170 0.041 0.000 0.242 46 I C 3.296 179.111 176.117 -0.503 0.000 1.091 46 I CA 0.916 62.032 61.300 -0.307 0.000 1.368 46 I CB -0.230 37.551 38.000 -0.365 0.000 1.058 46 I HN 0.242 nan 8.210 nan 0.000 0.410 47 A N 0.856 123.175 122.820 -0.834 0.000 1.858 47 A HA -0.232 4.112 4.320 0.041 0.000 0.216 47 A C 2.324 179.462 177.584 -0.743 0.000 1.190 47 A CA 1.733 52.800 52.037 -1.615 0.000 0.617 47 A CB -0.496 17.634 19.000 -1.450 0.000 0.827 47 A HN 0.286 nan 8.150 nan 0.000 0.443 48 K N -0.198 120.076 120.400 -0.210 0.000 2.097 48 K HA -0.065 4.280 4.320 0.041 0.000 0.205 48 K C 2.404 179.112 176.600 0.181 0.000 1.050 48 K CA 1.431 57.800 56.287 0.137 0.000 0.938 48 K CB -0.148 32.520 32.500 0.280 0.000 0.718 48 K HN 0.446 nan 8.250 nan 0.000 0.442 49 S N 0.877 116.639 115.700 0.103 0.000 2.355 49 S HA -0.054 4.441 4.470 0.041 0.000 0.222 49 S C 0.966 175.579 174.600 0.022 0.000 1.031 49 S CA 0.617 58.903 58.200 0.143 0.000 0.993 49 S CB -0.243 63.073 63.200 0.193 0.000 0.859 49 S HN 0.310 nan 8.310 nan 0.000 0.453 53 L N 2.874 124.249 121.223 0.252 0.000 2.418 53 L HA 0.240 4.605 4.340 0.041 0.000 0.274 53 L C 1.335 178.316 176.870 0.185 0.000 1.135 53 L CA 0.337 55.292 54.840 0.192 0.000 0.870 53 L CB 0.608 42.743 42.059 0.126 0.000 1.154 53 L HN 0.025 nan 8.230 nan 0.000 0.462 54 R N 1.677 122.309 120.500 0.221 0.000 2.254 54 R HA 0.083 4.447 4.340 0.041 0.000 0.195 54 R C 1.087 177.491 176.300 0.172 0.000 0.957 54 R CA 0.301 56.517 56.100 0.193 0.000 1.024 54 R CB 0.087 30.504 30.300 0.194 0.000 0.952 54 R HN 0.648 nan 8.270 nan 0.000 0.484 55 C N 0.438 119.849 119.300 0.185 0.000 3.038 55 C HA 0.430 4.914 4.460 0.041 0.000 0.279 55 C C 1.006 176.070 174.990 0.124 0.000 1.276 55 C CA -0.889 58.223 59.018 0.156 0.000 1.697 55 C CB -0.267 27.576 27.740 0.172 0.000 2.032 55 C HN 0.363 nan 8.230 nan 0.000 0.636 56 A N 1.097 123.985 122.820 0.113 0.000 2.331 56 A HA 0.448 4.792 4.320 0.041 0.000 0.283 56 A C 1.019 178.668 177.584 0.108 0.000 1.142 56 A CA 0.109 52.202 52.037 0.093 0.000 0.812 56 A CB 0.447 19.499 19.000 0.088 0.000 1.074 56 A HN 0.400 nan 8.150 nan 0.000 0.497 57 E N 0.624 120.874 120.200 0.085 0.000 2.299 57 E HA 0.038 4.413 4.350 0.041 0.000 0.193 57 E C 0.741 177.385 176.600 0.074 0.000 0.998 57 E CA 0.694 57.156 56.400 0.104 0.000 0.851 57 E CB 0.199 29.927 29.700 0.047 0.000 0.795 57 E HN 0.658 nan 8.360 nan 0.000 0.492 58 R N -1.128 119.393 120.500 0.035 0.000 2.741 58 R HA 0.335 4.699 4.340 0.041 0.000 0.276 58 R C -1.924 174.337 176.300 -0.066 0.000 1.028 58 R CA -0.401 55.662 56.100 -0.061 0.000 0.865 58 R CB 1.421 31.616 30.300 -0.175 0.000 1.268 58 R HN -0.170 nan 8.270 nan 0.000 0.475 59 V N 2.912 122.719 119.914 -0.177 0.000 2.443 59 V HA 0.448 4.593 4.120 0.041 0.000 0.293 59 V C -0.704 175.225 176.094 -0.275 0.000 1.021 59 V CA -0.721 61.510 62.300 -0.115 0.000 0.848 59 V CB 1.384 33.166 31.823 -0.068 0.000 0.998 59 V HN 0.633 nan 8.190 nan 0.000 0.424 60 H N 4.128 123.122 119.070 -0.126 0.000 2.463 60 H HA 0.449 5.028 4.556 0.039 0.000 0.332 60 H C -0.600 174.650 175.328 -0.130 0.000 1.127 60 H CA -0.715 55.248 56.048 -0.142 0.000 1.238 60 H CB 2.723 32.390 29.762 -0.158 0.000 1.478 60 H HN 0.468 nan 8.280 nan 0.000 0.499 61 L N 3.254 124.500 121.223 0.038 0.000 2.260 61 L HA 0.194 4.558 4.340 0.041 0.000 0.289 61 L C 0.339 177.199 176.870 -0.017 0.000 1.057 61 L CA -0.216 54.607 54.840 -0.027 0.000 0.811 61 L CB 0.348 42.416 42.059 0.015 0.000 1.184 61 L HN 0.439 nan 8.230 nan 0.000 0.429 62 K N 4.824 125.186 120.400 -0.063 0.000 2.339 62 K HA 0.176 4.520 4.320 0.041 0.000 0.286 62 K C 0.432 176.953 176.600 -0.132 0.000 1.050 62 K CA -0.434 55.811 56.287 -0.070 0.000 0.956 62 K CB 0.674 33.130 32.500 -0.074 0.000 0.990 62 K HN 0.689 nan 8.250 nan 0.000 0.475 63 I N 2.203 122.676 120.570 -0.163 0.000 2.947 63 I HA 0.177 4.372 4.170 0.041 0.000 0.263 63 I C 0.618 176.605 176.117 -0.215 0.000 1.130 63 I CA 0.480 61.569 61.300 -0.353 0.000 1.448 63 I CB -0.465 37.250 38.000 -0.475 0.000 1.222 63 I HN 0.642 nan 8.210 nan 0.000 0.453 64 A N 0.598 123.367 122.820 -0.086 0.000 2.604 64 A HA 0.649 4.994 4.320 0.041 0.000 0.295 64 A C -1.002 176.572 177.584 -0.016 0.000 1.067 64 A CA -0.432 51.610 52.037 0.008 0.000 0.683 64 A CB 2.161 21.240 19.000 0.132 0.000 1.281 64 A HN 0.154 nan 8.150 nan 0.000 0.407 65 E N 0.471 120.681 120.200 0.016 0.000 2.290 65 E HA 0.725 5.100 4.350 0.041 0.000 0.274 65 E C -1.596 175.021 176.600 0.029 0.000 0.889 65 E CA -0.549 55.790 56.400 -0.101 0.000 0.760 65 E CB 1.402 31.077 29.700 -0.042 0.000 1.206 65 E HN 1.054 nan 8.360 nan 0.000 0.419 66 F N 0.490 120.460 119.950 0.033 0.000 2.741 66 F HA 0.450 5.001 4.527 0.040 0.000 0.311 66 F C -0.976 174.838 175.800 0.022 0.000 1.149 66 F CA -1.226 56.787 58.000 0.022 0.000 0.930 66 F CB 0.845 39.853 39.000 0.014 0.000 1.312 66 F HN 0.336 nan 8.300 nan 0.000 0.450 67 E N 1.101 121.476 120.200 0.292 0.000 2.331 67 E HA 0.671 5.045 4.350 0.041 0.000 0.272 67 E C -1.227 175.544 176.600 0.285 0.000 1.036 67 E CA -0.705 55.805 56.400 0.184 0.000 0.864 67 E CB 1.306 31.069 29.700 0.106 0.000 1.035 67 E HN 1.002 nan 8.360 nan 0.000 0.408 68 A N 4.494 127.416 122.820 0.170 0.000 2.476 68 A HA 0.279 4.624 4.320 0.041 0.000 0.280 68 A C -0.371 177.216 177.584 0.005 0.000 1.081 68 A CA -0.689 51.432 52.037 0.141 0.000 0.753 68 A CB 1.094 20.246 19.000 0.252 0.000 1.248 68 A HN 0.748 nan 8.150 nan 0.000 0.424 69 K N 0.716 121.104 120.400 -0.019 0.000 2.355 69 K HA 0.183 4.527 4.320 0.041 0.000 0.198 69 K C 0.460 176.987 176.600 -0.122 0.000 1.039 69 K CA 0.859 57.106 56.287 -0.067 0.000 1.075 69 K CB 0.546 33.026 32.500 -0.032 0.000 0.870 69 K HN 0.793 nan 8.250 nan 0.000 0.540 70 S N -1.457 114.170 115.700 -0.121 0.000 2.618 70 S HA 0.345 4.840 4.470 0.041 0.000 0.277 70 S C 0.322 174.826 174.600 -0.160 0.000 1.138 70 S CA -0.820 57.290 58.200 -0.151 0.000 0.844 70 S CB 0.519 63.706 63.200 -0.022 0.000 1.127 70 S HN -0.053 nan 8.310 nan 0.000 0.474 71 F N 1.299 121.266 119.950 0.028 0.000 2.234 71 F HA -0.004 4.548 4.527 0.041 0.000 0.299 71 F C 2.094 177.948 175.800 0.090 0.000 1.087 71 F CA 1.265 59.294 58.000 0.047 0.000 1.340 71 F CB -0.475 38.528 39.000 0.005 0.000 1.031 71 F HN 0.560 nan 8.300 nan 0.000 0.500 72 D N 0.117 120.645 120.400 0.213 0.000 2.123 72 D HA -0.209 4.456 4.640 0.041 0.000 0.196 72 D C 2.150 178.556 176.300 0.177 0.000 0.992 72 D CA 1.356 55.463 54.000 0.178 0.000 0.833 72 D CB -0.448 40.416 40.800 0.107 0.000 0.954 72 D HN 0.401 nan 8.370 nan 0.000 0.455 73 E N 0.018 120.281 120.200 0.106 0.000 2.072 73 E HA -0.157 4.218 4.350 0.041 0.000 0.191 73 E C 2.169 178.809 176.600 0.067 0.000 0.985 73 E CA 0.325 56.762 56.400 0.061 0.000 0.801 73 E CB -0.049 29.674 29.700 0.038 0.000 0.750 73 E HN 0.058 nan 8.360 nan 0.000 0.452 74 L N 0.453 121.765 121.223 0.147 0.000 2.012 74 L HA -0.160 4.204 4.340 0.041 0.000 0.210 74 L C 2.099 179.094 176.870 0.208 0.000 1.073 74 L CA 1.819 56.803 54.840 0.240 0.000 0.748 74 L CB -0.812 41.398 42.059 0.252 0.000 0.891 74 L HN 0.236 nan 8.230 nan 0.000 0.431 75 F N 0.491 120.503 119.950 0.103 0.000 2.075 75 F HA -0.198 4.354 4.527 0.042 0.000 0.297 75 F C 2.430 178.239 175.800 0.015 0.000 1.113 75 F CA 2.007 60.052 58.000 0.074 0.000 1.218 75 F CB -0.340 38.703 39.000 0.072 0.000 0.984 75 F HN 0.151 nan 8.300 nan 0.000 0.472 76 E N 0.510 120.708 120.200 -0.004 0.000 2.085 76 E HA -0.215 4.160 4.350 0.041 0.000 0.194 76 E C 1.925 178.356 176.600 -0.281 0.000 0.994 76 E CA 1.341 57.651 56.400 -0.150 0.000 0.801 76 E CB -0.710 28.982 29.700 -0.014 0.000 0.743 76 E HN 0.486 nan 8.360 nan 0.000 0.453 77 N N 0.049 118.528 118.700 -0.369 0.000 2.244 77 N HA -0.069 4.695 4.740 0.041 0.000 0.183 77 N C 1.796 176.976 175.510 -0.549 0.000 1.016 77 N CA 1.170 53.809 53.050 -0.685 0.000 0.866 77 N CB -0.440 37.153 38.487 -1.489 0.000 0.980 77 N HN 0.126 nan 8.380 nan 0.000 0.430 78 T N 0.786 115.175 114.554 -0.275 0.000 2.812 78 T HA -0.052 4.322 4.350 0.041 0.000 0.264 78 T C 1.856 176.612 174.700 0.093 0.000 1.042 78 T CA 0.841 62.995 62.100 0.090 0.000 1.140 78 T CB 0.131 69.121 68.868 0.203 0.000 0.870 78 T HN 0.269 nan 8.240 nan 0.000 0.445 79 K N 1.270 121.540 120.400 -0.217 0.000 2.097 79 K HA -0.157 4.188 4.320 0.041 0.000 0.206 79 K C 2.320 178.854 176.600 -0.110 0.000 1.049 79 K CA 1.112 57.253 56.287 -0.244 0.000 0.933 79 K CB 0.058 32.183 32.500 -0.624 0.000 0.717 79 K HN 0.212 nan 8.250 nan 0.000 0.442 80 R N 0.596 121.005 120.500 -0.153 0.000 2.235 80 R HA 0.074 4.439 4.340 0.041 0.000 0.213 80 R C 0.635 176.859 176.300 -0.126 0.000 1.059 80 R CA 0.551 56.572 56.100 -0.131 0.000 0.997 80 R CB -0.967 29.244 30.300 -0.149 0.000 0.884 80 R HN 0.101 nan 8.270 nan 0.000 0.462 81 I N 2.092 122.578 120.570 -0.140 0.000 2.752 81 I HA -0.103 4.092 4.170 0.041 0.000 0.287 81 I C 0.445 176.379 176.117 -0.304 0.000 1.188 81 I CA 0.239 61.364 61.300 -0.292 0.000 1.427 81 I CB 0.362 38.022 38.000 -0.567 0.000 1.365 81 I HN 0.365 nan 8.210 nan 0.000 0.585 82 N N 5.256 123.787 118.700 -0.283 0.000 2.739 82 N HA 0.035 4.800 4.740 0.041 0.000 0.266 82 N C 0.474 175.838 175.510 -0.243 0.000 1.168 82 N CA -0.331 52.587 53.050 -0.221 0.000 1.055 82 N CB 0.321 38.687 38.487 -0.202 0.000 1.393 82 N HN 0.557 nan 8.380 nan 0.000 0.514 83 W N 1.200 122.437 121.300 -0.106 0.000 2.425 83 W HA -0.152 4.535 4.660 0.044 0.000 0.277 83 W C 2.657 179.059 176.519 -0.195 0.000 1.231 83 W CA 0.537 57.827 57.345 -0.092 0.000 1.248 83 W CB 0.069 29.411 29.460 -0.196 0.000 1.117 83 W HN 0.545 nan 8.180 nan 0.000 0.568 84 S N 0.349 115.978 115.700 -0.117 0.000 2.442 84 S HA -0.170 4.325 4.470 0.041 0.000 0.236 84 S C 1.665 176.183 174.600 -0.138 0.000 1.007 84 S CA 0.893 58.984 58.200 -0.182 0.000 0.965 84 S CB -0.438 62.535 63.200 -0.379 0.000 0.773 84 S HN 0.350 nan 8.310 nan 0.000 0.504 85 R N -0.582 119.729 120.500 -0.315 0.000 2.148 85 R HA 0.014 4.378 4.340 0.041 0.000 0.227 85 R C 1.222 177.165 176.300 -0.594 0.000 1.103 85 R CA 1.562 57.339 56.100 -0.539 0.000 0.983 85 R CB -0.208 29.556 30.300 -0.893 0.000 0.874 85 R HN 0.603 nan 8.270 nan 0.000 0.451 86 Y N -1.124 119.119 120.300 -0.096 0.000 2.581 86 Y HA 0.247 4.820 4.550 0.038 0.000 0.271 86 Y C 0.426 176.124 175.900 -0.337 0.000 1.100 86 Y CA -0.434 57.586 58.100 -0.133 0.000 1.281 86 Y CB 0.813 39.229 38.460 -0.073 0.000 1.237 86 Y HN -0.188 nan 8.280 nan 0.000 0.514 87 I N 4.126 124.609 120.570 -0.144 0.000 2.354 87 I HA 0.317 4.511 4.170 0.041 0.000 0.286 87 I C -2.614 173.405 176.117 -0.162 0.000 1.007 87 I CA -3.287 57.764 61.300 -0.415 0.000 1.167 87 I CB 0.703 38.527 38.000 -0.293 0.000 1.320 87 I HN -0.108 nan 8.210 nan 0.000 0.458 88 P HA 0.107 nan 4.420 nan 0.000 0.278 88 P C -0.574 176.763 177.300 0.062 0.000 1.266 88 P CA -0.525 62.588 63.100 0.021 0.000 0.807 88 P CB 0.760 32.465 31.700 0.008 0.000 1.094 89 Y N 0.745 120.911 120.300 -0.224 0.000 2.802 89 Y HA 0.217 4.792 4.550 0.040 0.000 0.333 89 Y C 1.743 177.574 175.900 -0.116 0.000 1.244 89 Y CA 2.141 60.010 58.100 -0.386 0.000 1.558 89 Y CB -0.824 37.341 38.460 -0.491 0.000 1.233 89 Y HN 0.833 nan 8.280 nan 0.000 0.547 90 G N 3.113 111.651 108.800 -0.437 0.000 2.199 90 G HA2 -0.231 3.754 3.960 0.041 0.000 0.254 90 G HA3 -0.231 3.754 3.960 0.041 0.000 0.254 90 G C 0.360 175.238 174.900 -0.037 0.000 0.982 90 G CA 0.018 44.934 45.100 -0.307 0.000 0.632 90 G HN 1.243 nan 8.290 nan 0.000 0.529 91 A N -0.009 122.846 122.820 0.059 0.000 2.425 91 A HA 0.601 4.945 4.320 0.041 0.000 0.242 91 A C 0.586 178.326 177.584 0.260 0.000 1.077 91 A CA 0.469 52.620 52.037 0.190 0.000 0.781 91 A CB 0.241 19.344 19.000 0.172 0.000 1.020 91 A HN 0.567 nan 8.150 nan 0.000 0.494 92 Q N -0.113 119.843 119.800 0.260 0.000 2.261 92 Q HA 0.498 4.862 4.340 0.041 0.000 0.252 92 Q C -1.216 174.969 176.000 0.309 0.000 0.915 92 Q CA 0.092 55.994 55.803 0.165 0.000 0.915 92 Q CB 0.950 29.738 28.738 0.083 0.000 1.204 92 Q HN 0.687 nan 8.270 nan 0.000 0.421 93 F N -0.409 119.577 119.950 0.060 0.000 2.646 93 F HA 0.438 4.990 4.527 0.041 0.000 0.336 93 F C -2.632 173.175 175.800 0.013 0.000 1.437 93 F CA -2.681 55.345 58.000 0.043 0.000 1.142 93 F CB 0.438 39.406 39.000 -0.053 0.000 1.530 93 F HN 0.235 nan 8.300 nan 0.000 0.591 94 P HA 0.106 nan 4.420 nan 0.000 0.271 94 P C -0.071 177.249 177.300 0.034 0.000 1.216 94 P CA -0.142 62.929 63.100 -0.049 0.000 0.776 94 P CB 1.748 33.439 31.700 -0.014 0.000 0.881 95 I N 2.577 123.144 120.570 -0.005 0.000 2.260 95 I HA 0.053 4.248 4.170 0.041 0.000 0.297 95 I C 1.449 177.530 176.117 -0.060 0.000 1.143 95 I CA 0.187 61.490 61.300 0.005 0.000 1.271 95 I CB -0.713 37.289 38.000 0.003 0.000 1.461 95 I HN 0.291 nan 8.210 nan 0.000 0.530 96 S N 4.614 120.254 115.700 -0.100 0.000 2.436 96 S HA -0.002 4.493 4.470 0.041 0.000 0.228 96 S C 0.839 175.223 174.600 -0.360 0.000 1.014 96 S CA 0.839 58.925 58.200 -0.189 0.000 0.950 96 S CB 0.204 63.343 63.200 -0.101 0.000 0.784 96 S HN 0.685 nan 8.310 nan 0.000 0.504 97 K N -0.234 119.865 120.400 -0.501 0.000 2.572 97 K HA 0.554 4.899 4.320 0.041 0.000 0.263 97 K C -2.252 174.201 176.600 -0.245 0.000 0.932 97 K CA -0.471 55.548 56.287 -0.446 0.000 0.838 97 K CB 1.586 33.623 32.500 -0.770 0.000 1.366 97 K HN 0.044 nan 8.250 nan 0.000 0.425 98 A N 1.979 124.743 122.820 -0.093 0.000 2.393 98 A HA 0.723 5.067 4.320 0.041 0.000 0.306 98 A C -1.313 176.289 177.584 0.030 0.000 1.050 98 A CA -0.647 51.389 52.037 -0.002 0.000 0.724 98 A CB 1.874 20.884 19.000 0.017 0.000 1.248 98 A HN 0.501 nan 8.150 nan 0.000 0.424 99 S N 0.607 116.347 115.700 0.067 0.000 2.500 99 S HA 0.764 5.259 4.470 0.041 0.000 0.301 99 S C -0.435 174.113 174.600 -0.086 0.000 1.092 99 S CA -0.549 57.682 58.200 0.051 0.000 1.030 99 S CB 1.642 64.961 63.200 0.198 0.000 1.031 99 S HN 0.974 nan 8.310 nan 0.000 0.483 100 S N 2.642 118.299 115.700 -0.072 0.000 2.672 100 S HA 0.705 5.199 4.470 0.041 0.000 0.291 100 S C -1.272 173.282 174.600 -0.078 0.000 1.145 100 S CA -0.611 57.520 58.200 -0.116 0.000 1.013 100 S CB 0.170 63.352 63.200 -0.029 0.000 1.017 100 S HN 0.627 nan 8.310 nan 0.000 0.487 101 I N 4.439 124.929 120.570 -0.134 0.000 2.478 101 I HA 0.431 4.626 4.170 0.041 0.000 0.287 101 I C -0.115 175.922 176.117 -0.134 0.000 1.042 101 I CA -0.827 60.440 61.300 -0.056 0.000 1.067 101 I CB 1.896 39.941 38.000 0.076 0.000 1.233 101 I HN 0.791 nan 8.210 nan 0.000 0.431 102 K N 2.677 123.018 120.400 -0.098 0.000 3.077 102 K HA -0.151 4.194 4.320 0.041 0.000 0.264 102 K C -0.598 175.918 176.600 -0.140 0.000 1.008 102 K CA 0.319 56.527 56.287 -0.132 0.000 0.740 102 K CB -1.177 31.199 32.500 -0.207 0.000 1.273 102 K HN 0.580 nan 8.250 nan 0.000 0.477 103 S N -0.726 114.927 115.700 -0.078 0.000 2.549 103 S HA 0.288 4.783 4.470 0.041 0.000 0.280 103 S C 0.765 175.371 174.600 0.010 0.000 1.109 103 S CA -1.202 56.956 58.200 -0.069 0.000 0.905 103 S CB 2.016 65.153 63.200 -0.105 0.000 1.081 103 S HN 0.178 nan 8.310 nan 0.000 0.477 104 K N 0.881 121.272 120.400 -0.016 0.000 2.103 104 K HA 0.023 4.367 4.320 0.041 0.000 0.207 104 K C 0.196 176.763 176.600 -0.055 0.000 1.048 104 K CA 1.089 57.385 56.287 0.014 0.000 0.930 104 K CB -0.296 32.177 32.500 -0.046 0.000 0.716 104 K HN 0.470 nan 8.250 nan 0.000 0.444 105 L N 2.659 123.766 121.223 -0.194 0.000 2.423 105 L HA 0.092 4.456 4.340 0.041 0.000 0.249 105 L C 0.537 177.317 176.870 -0.150 0.000 1.276 105 L CA -0.462 54.160 54.840 -0.362 0.000 1.199 105 L CB -0.437 41.330 42.059 -0.486 0.000 1.407 105 L HN 0.252 nan 8.230 nan 0.000 0.410 106 Y N -1.262 119.032 120.300 -0.010 0.000 2.517 106 Y HA 0.120 4.694 4.550 0.040 0.000 0.281 106 Y C 1.489 177.425 175.900 0.059 0.000 1.125 106 Y CA -0.458 57.648 58.100 0.010 0.000 1.283 106 Y CB -0.132 38.329 38.460 0.002 0.000 1.042 106 Y HN 0.317 nan 8.280 nan 0.000 0.547 107 S N 2.004 117.585 115.700 -0.199 0.000 2.494 107 S HA 0.086 4.581 4.470 0.041 0.000 0.312 107 S C 1.334 175.973 174.600 0.064 0.000 1.121 107 S CA 0.196 58.390 58.200 -0.009 0.000 1.068 107 S CB -0.293 62.849 63.200 -0.095 0.000 1.141 107 S HN 0.620 nan 8.310 nan 0.000 0.527 108 T N 3.648 118.245 114.554 0.072 0.000 2.788 108 T HA -0.008 4.367 4.350 0.041 0.000 0.268 108 T C -1.095 173.628 174.700 0.038 0.000 1.044 108 T CA 0.898 63.032 62.100 0.057 0.000 1.139 108 T CB -1.456 67.438 68.868 0.043 0.000 0.867 108 T HN 0.452 nan 8.240 nan 0.000 0.454 109 P HA 0.031 nan 4.420 nan 0.000 0.219 109 P C 1.171 178.454 177.300 -0.029 0.000 1.150 109 P CA 0.991 64.085 63.100 -0.009 0.000 0.814 109 P CB -0.111 31.578 31.700 -0.018 0.000 0.787 110 D N -0.906 119.463 120.400 -0.052 0.000 2.149 110 D HA -0.075 4.590 4.640 0.041 0.000 0.201 110 D C 2.018 178.305 176.300 -0.021 0.000 0.972 110 D CA 0.895 54.797 54.000 -0.162 0.000 0.835 110 D CB -0.483 40.067 40.800 -0.416 0.000 0.966 110 D HN -0.018 nan 8.370 nan 0.000 0.476 111 V N 1.370 121.388 119.914 0.172 0.000 2.287 111 V HA -0.279 3.866 4.120 0.041 0.000 0.248 111 V C 2.524 178.698 176.094 0.134 0.000 1.053 111 V CA 1.671 64.117 62.300 0.242 0.000 1.027 111 V CB -0.493 31.435 31.823 0.176 0.000 0.646 111 V HN 0.195 nan 8.190 nan 0.000 0.447 112 Q N -0.372 119.468 119.800 0.067 0.000 2.050 112 Q HA -0.182 4.183 4.340 0.041 0.000 0.202 112 Q C 2.425 178.445 176.000 0.032 0.000 0.980 112 Q CA 1.836 57.661 55.803 0.037 0.000 0.840 112 Q CB -0.423 28.315 28.738 -0.000 0.000 0.898 112 Q HN 0.682 nan 8.270 nan 0.000 0.424 113 A N 0.914 123.738 122.820 0.007 0.000 1.898 113 A HA -0.162 4.182 4.320 0.041 0.000 0.216 113 A C 2.021 179.626 177.584 0.035 0.000 1.181 113 A CA 1.056 53.089 52.037 -0.008 0.000 0.620 113 A CB -0.465 18.500 19.000 -0.058 0.000 0.819 113 A HN 0.253 nan 8.150 nan 0.000 0.442 114 I N -0.149 120.460 120.570 0.065 0.000 2.252 114 I HA -0.162 4.032 4.170 0.041 0.000 0.245 114 I C 2.494 178.755 176.117 0.240 0.000 1.102 114 I CA 1.147 62.546 61.300 0.164 0.000 1.385 114 I CB -1.074 37.070 38.000 0.239 0.000 1.064 114 I HN 0.134 nan 8.210 nan 0.000 0.414 115 V N 1.143 121.166 119.914 0.182 0.000 2.343 115 V HA -0.282 3.862 4.120 0.041 0.000 0.247 115 V C 2.595 178.732 176.094 0.073 0.000 1.051 115 V CA 1.820 64.204 62.300 0.140 0.000 1.036 115 V CB -0.679 31.220 31.823 0.126 0.000 0.654 115 V HN 0.314 nan 8.190 nan 0.000 0.451 116 K N 1.119 121.564 120.400 0.076 0.000 2.020 116 K HA -0.250 4.095 4.320 0.041 0.000 0.212 116 K C 2.168 178.842 176.600 0.124 0.000 1.050 116 K CA 2.108 58.446 56.287 0.085 0.000 0.929 116 K CB -0.486 32.037 32.500 0.038 0.000 0.714 116 K HN 0.389 nan 8.250 nan 0.000 0.443 117 K N -0.544 119.944 120.400 0.147 0.000 2.063 117 K HA -0.129 4.216 4.320 0.041 0.000 0.208 117 K C 1.939 178.723 176.600 0.306 0.000 1.048 117 K CA 1.433 57.847 56.287 0.211 0.000 0.928 117 K CB -0.347 32.269 32.500 0.193 0.000 0.713 117 K HN 0.232 nan 8.250 nan 0.000 0.442 118 A N 1.294 124.288 122.820 0.290 0.000 1.877 118 A HA -0.147 4.197 4.320 0.041 0.000 0.216 118 A C 2.092 179.607 177.584 -0.114 0.000 1.186 118 A CA 1.623 53.626 52.037 -0.057 0.000 0.620 118 A CB -0.593 18.274 19.000 -0.222 0.000 0.822 118 A HN 0.365 nan 8.150 nan 0.000 0.443 119 I N -0.558 119.895 120.570 -0.195 0.000 2.252 119 I HA -0.191 4.003 4.170 0.041 0.000 0.245 119 I C 2.326 178.284 176.117 -0.266 0.000 1.102 119 I CA 0.945 61.952 61.300 -0.490 0.000 1.385 119 I CB -0.386 37.099 38.000 -0.858 0.000 1.064 119 I HN 0.143 nan 8.210 nan 0.000 0.414 120 V N 0.780 120.696 119.914 0.003 0.000 2.287 120 V HA -0.263 3.882 4.120 0.041 0.000 0.248 120 V C 2.513 178.635 176.094 0.047 0.000 1.053 120 V CA 1.823 64.189 62.300 0.111 0.000 1.027 120 V CB -0.591 31.345 31.823 0.188 0.000 0.646 120 V HN 0.417 nan 8.190 nan 0.000 0.447 121 E N -0.240 119.998 120.200 0.062 0.000 2.077 121 E HA -0.208 4.166 4.350 0.041 0.000 0.193 121 E C 2.477 179.077 176.600 -0.001 0.000 0.989 121 E CA 1.606 58.044 56.400 0.064 0.000 0.800 121 E CB -0.336 29.446 29.700 0.137 0.000 0.746 121 E HN 0.554 nan 8.360 nan 0.000 0.452 122 S N 0.664 116.342 115.700 -0.037 0.000 2.359 122 S HA -0.117 4.378 4.470 0.041 0.000 0.224 122 S C 2.130 176.667 174.600 -0.104 0.000 1.035 122 S CA 0.854 59.035 58.200 -0.032 0.000 1.018 122 S CB -0.155 63.111 63.200 0.109 0.000 0.876 122 S HN 0.152 nan 8.310 nan 0.000 0.448 123 L N 1.258 122.387 121.223 -0.157 0.000 2.056 123 L HA -0.038 4.327 4.340 0.041 0.000 0.207 123 L C 2.705 179.484 176.870 -0.152 0.000 1.078 123 L CA 1.578 56.249 54.840 -0.282 0.000 0.749 123 L CB -0.564 41.352 42.059 -0.238 0.000 0.901 123 L HN 0.381 nan 8.230 nan 0.000 0.433 124 K N 1.101 121.491 120.400 -0.016 0.000 2.103 124 K HA -0.271 4.073 4.320 0.041 0.000 0.207 124 K C 2.208 178.826 176.600 0.029 0.000 1.048 124 K CA 1.748 58.068 56.287 0.055 0.000 0.930 124 K CB -0.012 32.526 32.500 0.064 0.000 0.716 124 K HN 0.145 nan 8.250 nan 0.000 0.444 125 K N 0.085 120.474 120.400 -0.018 0.000 2.025 125 K HA -0.067 4.278 4.320 0.041 0.000 0.207 125 K C 2.032 178.603 176.600 -0.048 0.000 1.049 125 K CA 1.676 57.949 56.287 -0.023 0.000 0.933 125 K CB -0.009 32.472 32.500 -0.032 0.000 0.714 125 K HN 0.068 nan 8.250 nan 0.000 0.438 126 S N -0.030 115.583 115.700 -0.144 0.000 2.368 126 S HA -0.098 4.397 4.470 0.041 0.000 0.224 126 S C 1.184 175.759 174.600 -0.041 0.000 1.029 126 S CA 0.944 59.025 58.200 -0.198 0.000 0.988 126 S CB -0.201 62.726 63.200 -0.455 0.000 0.838 126 S HN 0.334 nan 8.310 nan 0.000 0.462 127 Y N 0.938 121.260 120.300 0.038 0.000 2.468 127 Y HA 0.450 5.024 4.550 0.041 0.000 0.268 127 Y C 0.580 176.514 175.900 0.057 0.000 1.177 127 Y CA -1.375 56.762 58.100 0.062 0.000 1.265 127 Y CB -1.099 37.470 38.460 0.181 0.000 1.103 127 Y HN 0.039 nan 8.280 nan 0.000 0.522 128 L N 0.511 121.832 121.223 0.164 0.000 3.742 128 L HA -0.310 4.055 4.340 0.041 0.000 0.431 128 L C -0.208 176.738 176.870 0.127 0.000 1.220 128 L CA 0.532 55.436 54.840 0.107 0.000 0.863 128 L CB -1.392 40.710 42.059 0.073 0.000 1.751 128 L HN 0.269 nan 8.230 nan 0.000 0.922 129 E N 1.146 121.443 120.200 0.161 0.000 2.129 129 E HA 0.082 4.457 4.350 0.041 0.000 0.283 129 E C 0.733 177.395 176.600 0.103 0.000 1.080 129 E CA 0.152 56.647 56.400 0.158 0.000 0.867 129 E CB 0.954 30.774 29.700 0.200 0.000 1.056 129 E HN 0.342 nan 8.360 nan 0.000 0.404 130 D N 2.997 123.447 120.400 0.084 0.000 2.197 130 D HA -0.039 4.626 4.640 0.041 0.000 0.212 130 D C 1.190 177.522 176.300 0.053 0.000 0.963 130 D CA 0.321 54.357 54.000 0.060 0.000 0.864 130 D CB -0.261 40.568 40.800 0.049 0.000 1.009 130 D HN 0.385 nan 8.370 nan 0.000 0.479 131 G N 0.378 109.212 108.800 0.055 0.000 2.582 131 G HA2 0.408 4.393 3.960 0.041 0.000 0.232 131 G HA3 0.408 4.393 3.960 0.041 0.000 0.232 131 G C -0.459 174.468 174.900 0.045 0.000 1.458 131 G CA -0.650 44.476 45.100 0.044 0.000 1.062 131 G HN 0.101 nan 8.290 nan 0.000 0.566 132 L N 0.175 121.418 121.223 0.033 0.000 2.584 132 L HA 0.098 4.463 4.340 0.041 0.000 0.272 132 L C 0.689 177.578 176.870 0.032 0.000 1.195 132 L CA -0.026 54.829 54.840 0.026 0.000 0.920 132 L CB 0.345 42.410 42.059 0.009 0.000 1.173 132 L HN 0.355 nan 8.230 nan 0.000 0.489 133 L N 5.245 126.496 121.223 0.047 0.000 2.515 133 L HA 0.092 4.457 4.340 0.041 0.000 0.281 133 L C 0.613 177.493 176.870 0.016 0.000 1.131 133 L CA 0.128 55.004 54.840 0.061 0.000 0.905 133 L CB -0.266 41.866 42.059 0.122 0.000 1.246 133 L HN 0.517 nan 8.230 nan 0.000 0.463 134 K N 4.098 124.471 120.400 -0.045 0.000 2.350 134 K HA 0.158 4.502 4.320 0.041 0.000 0.279 134 K C -0.319 176.241 176.600 -0.067 0.000 1.027 134 K CA 0.081 56.323 56.287 -0.074 0.000 0.969 134 K CB 0.510 32.939 32.500 -0.119 0.000 0.954 134 K HN 0.596 nan 8.250 nan 0.000 0.474 135 E N 3.017 123.185 120.200 -0.053 0.000 3.568 135 E HA 0.009 4.384 4.350 0.041 0.000 0.213 135 E C -0.872 175.709 176.600 -0.032 0.000 1.197 135 E CA -0.093 56.284 56.400 -0.039 0.000 1.126 135 E CB 0.494 30.126 29.700 -0.112 0.000 1.285 135 E HN 0.569 nan 8.360 nan 0.000 0.418 136 D N -0.243 120.141 120.400 -0.027 0.000 2.469 136 D HA 0.048 4.712 4.640 0.041 0.000 0.213 136 D C 0.652 176.959 176.300 0.013 0.000 1.135 136 D CA -0.092 53.900 54.000 -0.014 0.000 0.834 136 D CB 0.558 41.343 40.800 -0.026 0.000 1.009 136 D HN -0.066 nan 8.370 nan 0.000 0.507 137 K N 0.781 121.203 120.400 0.037 0.000 2.443 137 K HA 0.236 4.581 4.320 0.041 0.000 0.284 137 K C 0.971 177.638 176.600 0.112 0.000 0.992 137 K CA -0.425 55.905 56.287 0.072 0.000 1.292 137 K CB -0.211 32.341 32.500 0.086 0.000 1.705 137 K HN 0.185 nan 8.250 nan 0.000 0.778 138 E N 1.875 122.174 120.200 0.164 0.000 2.392 138 E HA 0.051 4.425 4.350 0.041 0.000 0.256 138 E C -0.651 176.075 176.600 0.209 0.000 1.145 138 E CA -0.080 56.420 56.400 0.167 0.000 0.929 138 E CB 0.763 30.568 29.700 0.175 0.000 0.998 138 E HN 0.306 nan 8.360 nan 0.000 0.442 139 K N 1.724 122.205 120.400 0.135 0.000 2.183 139 K HA 0.214 4.558 4.320 0.041 0.000 0.274 139 K C -1.412 175.255 176.600 0.112 0.000 1.009 139 K CA -0.572 55.819 56.287 0.173 0.000 0.888 139 K CB 0.528 33.109 32.500 0.135 0.000 1.078 139 K HN 0.500 nan 8.250 nan 0.000 0.459 140 Y N 5.111 125.529 120.300 0.196 0.000 2.805 140 Y HA 0.269 4.842 4.550 0.039 0.000 0.339 140 Y C -2.219 173.825 175.900 0.240 0.000 1.012 140 Y CA -2.423 55.768 58.100 0.152 0.000 1.262 140 Y CB 1.324 39.703 38.460 -0.135 0.000 1.100 140 Y HN 0.528 nan 8.280 nan 0.000 0.559 141 P HA 0.103 nan 4.420 nan 0.000 0.276 141 P C -0.432 177.163 177.300 0.491 0.000 1.243 141 P CA 0.051 63.391 63.100 0.401 0.000 0.768 141 P CB 0.796 32.761 31.700 0.440 0.000 0.856 142 I N 4.500 125.306 120.570 0.393 0.000 2.353 142 I HA 0.321 4.516 4.170 0.041 0.000 0.293 142 I C 0.093 176.478 176.117 0.447 0.000 0.992 142 I CA -0.379 61.150 61.300 0.382 0.000 1.268 142 I CB -0.186 37.924 38.000 0.184 0.000 1.387 142 I HN 0.216 nan 8.210 nan 0.000 0.478 143 F N 5.012 125.080 119.950 0.197 0.000 2.495 143 F HA 0.539 5.092 4.527 0.044 0.000 0.327 143 F C 0.138 176.018 175.800 0.134 0.000 1.103 143 F CA -0.885 57.218 58.000 0.172 0.000 0.949 143 F CB 1.976 41.105 39.000 0.216 0.000 1.142 143 F HN 0.012 nan 8.300 nan 0.000 0.457 144 V N 4.378 124.423 119.914 0.218 0.000 2.540 144 V HA 0.442 4.587 4.120 0.041 0.000 0.302 144 V C -1.244 174.974 176.094 0.207 0.000 1.035 144 V CA -0.992 61.414 62.300 0.177 0.000 0.873 144 V CB 1.956 33.850 31.823 0.118 0.000 0.992 144 V HN 0.550 nan 8.190 nan 0.000 0.428 145 F N 6.032 125.991 119.950 0.015 0.000 2.536 145 F HA 0.741 5.293 4.527 0.043 0.000 0.322 145 F C -0.760 175.038 175.800 -0.003 0.000 1.144 145 F CA -0.652 57.354 58.000 0.010 0.000 0.924 145 F CB 1.234 40.227 39.000 -0.011 0.000 1.181 145 F HN 0.360 nan 8.300 nan 0.000 0.438 146 I N 5.813 126.077 120.570 -0.510 0.000 2.406 146 I HA 0.316 4.511 4.170 0.041 0.000 0.290 146 I C -1.383 174.440 176.117 -0.490 0.000 0.999 146 I CA -0.778 60.300 61.300 -0.370 0.000 1.124 146 I CB 1.892 39.772 38.000 -0.199 0.000 1.289 146 I HN 0.634 nan 8.210 nan 0.000 0.441 147 H N 5.999 124.834 119.070 -0.392 0.000 2.840 147 H HA 0.331 4.912 4.556 0.042 0.000 0.340 147 H C -0.674 174.592 175.328 -0.104 0.000 1.004 147 H CA -0.757 55.135 56.048 -0.260 0.000 1.288 147 H CB 1.066 30.741 29.762 -0.143 0.000 1.607 147 H HN 0.496 nan 8.280 nan 0.000 0.522 148 K N 4.605 124.713 120.400 -0.486 0.000 3.071 148 K HA -0.263 4.081 4.320 0.041 0.000 0.262 148 K C -0.576 175.943 176.600 -0.135 0.000 0.977 148 K CA 1.023 57.130 56.287 -0.300 0.000 0.721 148 K CB -1.058 31.263 32.500 -0.299 0.000 1.293 148 K HN 0.972 nan 8.250 nan 0.000 0.475 149 D N -2.193 118.134 120.400 -0.122 0.000 2.946 149 D HA -0.159 4.506 4.640 0.041 0.000 0.202 149 D C -0.520 175.751 176.300 -0.050 0.000 1.068 149 D CA 1.564 55.518 54.000 -0.077 0.000 1.011 149 D CB -0.650 40.119 40.800 -0.052 0.000 1.105 149 D HN 0.533 nan 8.370 nan 0.000 0.425 150 K N 0.883 121.257 120.400 -0.044 0.000 2.248 150 K HA 0.508 4.853 4.320 0.041 0.000 0.281 150 K C -0.016 176.526 176.600 -0.096 0.000 1.054 150 K CA -0.471 55.795 56.287 -0.035 0.000 0.903 150 K CB 2.218 34.736 32.500 0.030 0.000 1.077 150 K HN -0.159 nan 8.250 nan 0.000 0.474 151 V N 3.042 122.810 119.914 -0.243 0.000 2.439 151 V HA 0.211 4.355 4.120 0.041 0.000 0.282 151 V C -0.016 175.850 176.094 -0.379 0.000 1.039 151 V CA -0.501 61.585 62.300 -0.357 0.000 0.913 151 V CB 1.553 32.995 31.823 -0.636 0.000 0.983 151 V HN 0.746 nan 8.190 nan 0.000 0.460 152 T N 6.485 120.966 114.554 -0.121 0.000 2.786 152 T HA 0.628 5.003 4.350 0.041 0.000 0.283 152 T C -0.305 174.393 174.700 -0.002 0.000 0.992 152 T CA -0.143 61.920 62.100 -0.062 0.000 0.954 152 T CB 0.813 69.717 68.868 0.059 0.000 0.934 152 T HN 0.377 nan 8.240 nan 0.000 0.440 153 I N 3.389 123.960 120.570 0.002 0.000 2.377 153 I HA 0.563 4.758 4.170 0.041 0.000 0.293 153 I C 0.435 176.634 176.117 0.137 0.000 0.987 153 I CA -0.501 60.884 61.300 0.141 0.000 1.185 153 I CB 1.643 39.812 38.000 0.282 0.000 1.341 153 I HN 0.686 nan 8.210 nan 0.000 0.455 154 S N 6.168 121.989 115.700 0.202 0.000 2.651 154 S HA 0.731 5.226 4.470 0.041 0.000 0.279 154 S C -0.877 173.902 174.600 0.298 0.000 1.148 154 S CA -0.902 57.406 58.200 0.179 0.000 0.837 154 S CB 2.003 65.270 63.200 0.112 0.000 1.138 154 S HN 0.426 nan 8.310 nan 0.000 0.478 155 I N 1.467 122.195 120.570 0.263 0.000 2.433 155 I HA 0.352 4.547 4.170 0.041 0.000 0.292 155 I C -0.808 175.464 176.117 0.259 0.000 1.001 155 I CA -0.626 60.873 61.300 0.333 0.000 1.119 155 I CB 1.665 39.863 38.000 0.331 0.000 1.289 155 I HN 0.704 nan 8.210 nan 0.000 0.438 156 D N 3.968 124.453 120.400 0.142 0.000 2.401 156 D HA 0.019 4.684 4.640 0.041 0.000 0.254 156 D C 1.138 177.450 176.300 0.020 0.000 1.192 156 D CA 0.088 53.952 54.000 -0.227 0.000 0.885 156 D CB 1.162 41.738 40.800 -0.374 0.000 1.147 156 D HN 0.709 nan 8.370 nan 0.000 0.478 157 T N -0.370 114.089 114.554 -0.158 0.000 3.060 157 T HA 0.050 4.424 4.350 0.041 0.000 0.249 157 T C 1.321 175.881 174.700 -0.233 0.000 1.079 157 T CA 0.367 62.290 62.100 -0.296 0.000 1.013 157 T CB 0.149 68.840 68.868 -0.294 0.000 0.975 157 T HN 0.289 nan 8.240 nan 0.000 0.518 158 T N 0.443 114.912 114.554 -0.141 0.000 2.980 158 T HA 0.548 4.923 4.350 0.041 0.000 0.239 158 T C 1.540 176.255 174.700 0.024 0.000 1.011 158 T CA 0.797 62.919 62.100 0.036 0.000 1.171 158 T CB -0.440 68.423 68.868 -0.008 0.000 0.873 158 T HN 0.746 nan 8.240 nan 0.000 0.431 159 G N 1.782 110.562 108.800 -0.034 0.000 2.848 159 G HA2 -0.194 3.790 3.960 0.041 0.000 0.246 159 G HA3 -0.194 3.790 3.960 0.041 0.000 0.246 159 G C -1.052 173.831 174.900 -0.027 0.000 1.374 159 G CA -0.139 44.946 45.100 -0.025 0.000 0.982 159 G HN 0.429 nan 8.290 nan 0.000 0.563 160 D N 2.746 123.098 120.400 -0.081 0.000 2.493 160 D HA 0.499 5.164 4.640 0.041 0.000 0.240 160 D C 1.114 177.356 176.300 -0.095 0.000 1.142 160 D CA 1.004 54.944 54.000 -0.100 0.000 0.872 160 D CB 0.895 41.594 40.800 -0.169 0.000 1.173 160 D HN 1.044 nan 8.370 nan 0.000 0.467 161 A N 3.146 125.921 122.820 -0.074 0.000 2.603 161 A HA -0.089 4.256 4.320 0.041 0.000 0.235 161 A C 1.655 179.167 177.584 -0.120 0.000 1.035 161 A CA 0.016 52.028 52.037 -0.042 0.000 0.755 161 A CB 0.050 19.084 19.000 0.057 0.000 0.954 161 A HN 0.772 nan 8.150 nan 0.000 0.511 162 L N 1.375 122.605 121.223 0.011 0.000 2.187 162 L HA -0.235 4.129 4.340 0.041 0.000 0.213 162 L C 2.368 179.241 176.870 0.006 0.000 1.100 162 L CA 2.067 56.937 54.840 0.051 0.000 0.765 162 L CB -0.656 41.479 42.059 0.126 0.000 0.904 162 L HN 1.136 nan 8.230 nan 0.000 0.437 163 H N -0.394 118.692 119.070 0.027 0.000 2.518 163 H HA -0.073 4.508 4.556 0.040 0.000 0.289 163 H C 0.646 175.921 175.328 -0.088 0.000 1.051 163 H CA 0.468 56.514 56.048 -0.003 0.000 1.280 163 H CB -0.426 29.350 29.762 0.024 0.000 1.380 163 H HN 0.139 nan 8.280 nan 0.000 0.566 164 K N 1.585 121.643 120.400 -0.569 0.000 2.127 164 K HA 0.119 4.463 4.320 0.041 0.000 0.261 164 K C 0.330 176.747 176.600 -0.305 0.000 1.129 164 K CA -0.253 55.762 56.287 -0.454 0.000 0.993 164 K CB 0.644 32.867 32.500 -0.462 0.000 1.410 164 K HN 0.159 nan 8.250 nan 0.000 0.380 165 R N 0.474 120.792 120.500 -0.302 0.000 2.148 165 R HA -0.045 4.319 4.340 0.041 0.000 0.223 165 R C 1.443 177.642 176.300 -0.167 0.000 1.088 165 R CA 1.158 57.151 56.100 -0.179 0.000 0.985 165 R CB 0.090 30.356 30.300 -0.058 0.000 0.880 165 R HN 0.935 nan 8.270 nan 0.000 0.451 166 G N -1.278 107.378 108.800 -0.241 0.000 2.229 166 G HA2 -0.278 3.707 3.960 0.041 0.000 0.189 166 G HA3 -0.278 3.707 3.960 0.041 0.000 0.189 166 G C 0.664 175.524 174.900 -0.066 0.000 1.000 166 G CA 0.107 45.120 45.100 -0.145 0.000 0.663 166 G HN 0.482 nan 8.290 nan 0.000 0.493 167 Y N 0.287 120.562 120.300 -0.042 0.000 2.478 167 Y HA 0.652 5.226 4.550 0.040 0.000 0.261 167 Y C 1.210 177.094 175.900 -0.027 0.000 1.127 167 Y CA -0.011 58.072 58.100 -0.029 0.000 1.288 167 Y CB 0.213 38.664 38.460 -0.014 0.000 1.084 167 Y HN 0.132 nan 8.280 nan 0.000 0.530 168 R N 2.904 123.267 120.500 -0.229 0.000 2.288 168 R HA 0.106 4.471 4.340 0.041 0.000 0.330 168 R C -0.252 176.025 176.300 -0.038 0.000 1.069 168 R CA 0.330 56.368 56.100 -0.103 0.000 0.941 168 R CB 0.102 30.283 30.300 -0.199 0.000 0.998 168 R HN 0.410 nan 8.270 nan 0.000 0.452 169 E N 2.410 122.616 120.200 0.011 0.000 2.810 169 E HA 0.097 4.472 4.350 0.041 0.000 0.214 169 E C 0.337 176.934 176.600 -0.006 0.000 0.980 169 E CA -0.203 56.195 56.400 -0.004 0.000 1.159 169 E CB 0.127 29.829 29.700 0.003 0.000 1.047 169 E HN 0.586 nan 8.360 nan 0.000 0.484 174 A N 2.544 125.340 122.820 -0.041 0.000 2.943 174 A HA 0.671 5.016 4.320 0.041 0.000 0.327 174 A C -2.880 174.673 177.584 -0.052 0.000 1.141 174 A CA -0.961 51.047 52.037 -0.048 0.000 0.773 174 A CB 0.067 19.026 19.000 -0.068 0.000 1.143 174 A HN 0.377 nan 8.150 nan 0.000 0.463 175 P HA 0.339 nan 4.420 nan 0.000 0.275 175 P C 0.216 177.500 177.300 -0.026 0.000 1.227 175 P CA -0.408 62.681 63.100 -0.018 0.000 0.781 175 P CB 0.696 32.397 31.700 0.001 0.000 0.906 176 I N 1.663 122.225 120.570 -0.014 0.000 2.813 176 I HA 0.005 4.200 4.170 0.041 0.000 0.287 176 I C 0.886 176.975 176.117 -0.046 0.000 1.196 176 I CA -0.358 60.928 61.300 -0.024 0.000 1.421 176 I CB 0.440 38.441 38.000 0.001 0.000 1.365 176 I HN 0.325 nan 8.210 nan 0.000 0.591 177 R N 4.522 124.957 120.500 -0.108 0.000 2.537 177 R HA -0.017 4.348 4.340 0.041 0.000 0.280 177 R C 0.823 177.094 176.300 -0.048 0.000 1.058 177 R CA -0.087 55.927 56.100 -0.143 0.000 1.057 177 R CB 0.726 30.863 30.300 -0.272 0.000 0.973 177 R HN 0.684 nan 8.270 nan 0.000 0.438 178 E N 0.761 120.977 120.200 0.027 0.000 2.085 178 E HA -0.211 4.164 4.350 0.041 0.000 0.194 178 E C 1.762 178.398 176.600 0.060 0.000 0.994 178 E CA 2.410 58.856 56.400 0.077 0.000 0.801 178 E CB -0.024 29.730 29.700 0.090 0.000 0.743 178 E HN 0.866 nan 8.360 nan 0.000 0.453 179 T N -0.308 114.293 114.554 0.079 0.000 2.777 179 T HA -0.139 4.236 4.350 0.041 0.000 0.266 179 T C 1.873 176.590 174.700 0.028 0.000 1.040 179 T CA 0.956 63.108 62.100 0.087 0.000 1.141 179 T CB -0.397 68.563 68.868 0.153 0.000 0.868 179 T HN 0.078 nan 8.240 nan 0.000 0.444 180 L N 2.097 123.305 121.223 -0.025 0.000 2.017 180 L HA 0.193 4.558 4.340 0.041 0.000 0.208 180 L C 2.859 179.657 176.870 -0.120 0.000 1.073 180 L CA 1.839 56.627 54.840 -0.088 0.000 0.745 180 L CB -1.363 40.602 42.059 -0.156 0.000 0.894 180 L HN 0.345 nan 8.230 nan 0.000 0.432 181 A N -0.375 122.389 122.820 -0.093 0.000 1.883 181 A HA -0.166 4.179 4.320 0.041 0.000 0.217 181 A C 2.471 179.962 177.584 -0.154 0.000 1.186 181 A CA 2.114 54.087 52.037 -0.107 0.000 0.624 181 A CB -1.297 17.679 19.000 -0.041 0.000 0.822 181 A HN 0.604 nan 8.150 nan 0.000 0.444 182 A N -0.591 122.147 122.820 -0.136 0.000 1.940 182 A HA 0.092 4.436 4.320 0.041 0.000 0.219 182 A C 2.413 179.802 177.584 -0.325 0.000 1.176 182 A CA 1.998 53.872 52.037 -0.271 0.000 0.631 182 A CB -1.387 17.496 19.000 -0.196 0.000 0.814 182 A HN 0.779 nan 8.150 nan 0.000 0.446 183 G N -0.461 108.268 108.800 -0.119 0.000 2.422 183 G HA2 -0.083 3.902 3.960 0.041 0.000 0.218 183 G HA3 -0.083 3.902 3.960 0.041 0.000 0.218 183 G C 1.355 176.175 174.900 -0.133 0.000 1.146 183 G CA 1.099 46.192 45.100 -0.012 0.000 0.769 183 G HN 0.338 nan 8.290 nan 0.000 0.547 184 L N 1.052 122.096 121.223 -0.298 0.000 2.012 184 L HA -0.048 4.316 4.340 0.041 0.000 0.210 184 L C 2.844 179.573 176.870 -0.236 0.000 1.073 184 L CA 0.943 55.484 54.840 -0.499 0.000 0.748 184 L CB -0.710 41.014 42.059 -0.559 0.000 0.891 184 L HN 0.122 nan 8.230 nan 0.000 0.431 185 I N -1.588 118.851 120.570 -0.219 0.000 2.163 185 I HA -0.328 3.867 4.170 0.041 0.000 0.243 185 I C 2.517 178.606 176.117 -0.047 0.000 1.085 185 I CA 1.446 62.640 61.300 -0.177 0.000 1.347 185 I CB -1.498 36.349 38.000 -0.255 0.000 1.044 185 I HN 0.223 nan 8.210 nan 0.000 0.408 186 Y N 0.825 121.096 120.300 -0.049 0.000 2.333 186 Y HA -0.109 4.468 4.550 0.045 0.000 0.290 186 Y C 2.487 178.369 175.900 -0.031 0.000 1.144 186 Y CA 0.631 58.712 58.100 -0.033 0.000 1.228 186 Y CB -0.939 37.504 38.460 -0.029 0.000 0.985 186 Y HN 0.135 nan 8.280 nan 0.000 0.542 187 L N -0.313 120.985 121.223 0.125 0.000 2.552 187 L HA 0.000 4.365 4.340 0.041 0.000 0.227 187 L C 1.064 177.971 176.870 0.062 0.000 1.146 187 L CA 0.560 55.476 54.840 0.126 0.000 0.858 187 L CB -0.495 41.697 42.059 0.221 0.000 0.969 187 L HN 0.168 nan 8.230 nan 0.000 0.451 188 T N -4.821 109.701 114.554 -0.052 0.000 2.949 188 T HA 0.407 4.782 4.350 0.041 0.000 0.287 188 T C -2.215 172.459 174.700 -0.045 0.000 1.034 188 T CA -1.815 60.170 62.100 -0.192 0.000 1.018 188 T CB 1.719 70.294 68.868 -0.487 0.000 1.135 188 T HN -0.253 nan 8.240 nan 0.000 0.532 189 P HA 0.202 nan 4.420 nan 0.000 0.257 189 P C -0.483 176.685 177.300 -0.220 0.000 1.325 189 P CA -0.541 62.562 63.100 0.005 0.000 0.850 189 P CB -0.293 31.517 31.700 0.183 0.000 1.324 190 W N 2.146 123.042 121.300 -0.673 0.000 2.193 190 W HA 0.231 4.915 4.660 0.040 0.000 0.338 190 W C -0.093 176.147 176.519 -0.465 0.000 1.310 190 W CA 0.781 57.562 57.345 -0.940 0.000 1.243 190 W CB 0.414 29.336 29.460 -0.897 0.000 1.165 190 W HN -0.284 nan 8.180 nan 0.000 0.566 191 K N 4.095 123.581 120.400 -1.524 0.000 2.477 191 K HA 0.620 4.965 4.320 0.041 0.000 0.255 191 K C -0.552 174.856 176.600 -1.988 0.000 0.952 191 K CA -0.715 54.714 56.287 -1.431 0.000 0.826 191 K CB 1.864 33.937 32.500 -0.711 0.000 1.331 191 K HN 0.484 nan 8.250 nan 0.000 0.437 192 A N 1.039 122.856 122.820 -1.671 0.000 2.567 192 A HA 0.396 4.741 4.320 0.041 0.000 0.240 192 A C 1.203 178.301 177.584 -0.809 0.000 1.053 192 A CA 1.604 52.783 52.037 -1.430 0.000 0.755 192 A CB -0.976 17.241 19.000 -1.305 0.000 0.978 192 A HN 1.014 nan 8.150 nan 0.000 0.507 193 G N 2.113 110.621 108.800 -0.487 0.000 2.284 193 G HA2 -0.179 3.806 3.960 0.041 0.000 0.216 193 G HA3 -0.179 3.806 3.960 0.041 0.000 0.216 193 G C 0.456 175.338 174.900 -0.031 0.000 1.009 193 G CA 0.053 45.075 45.100 -0.130 0.000 0.625 193 G HN 0.825 nan 8.290 nan 0.000 0.501 194 R N 0.809 121.232 120.500 -0.128 0.000 2.441 194 R HA 0.521 4.886 4.340 0.041 0.000 0.284 194 R C 0.551 177.077 176.300 0.377 0.000 1.070 194 R CA -0.482 55.678 56.100 0.100 0.000 1.047 194 R CB 1.113 31.456 30.300 0.072 0.000 1.016 194 R HN 0.188 nan 8.270 nan 0.000 0.477 195 V N 4.133 124.233 119.914 0.310 0.000 2.599 195 V HA -0.018 4.126 4.120 0.041 0.000 0.300 195 V C 0.214 176.542 176.094 0.389 0.000 1.034 195 V CA 0.203 62.689 62.300 0.310 0.000 1.115 195 V CB 0.486 32.360 31.823 0.085 0.000 0.934 195 V HN 0.449 nan 8.190 nan 0.000 0.485 196 L N 6.993 128.449 121.223 0.389 0.000 2.438 196 L HA 0.748 5.112 4.340 0.041 0.000 0.270 196 L C -0.773 176.236 176.870 0.232 0.000 0.972 196 L CA -0.003 54.958 54.840 0.201 0.000 0.831 196 L CB 2.100 43.979 42.059 -0.300 0.000 1.273 196 L HN 0.387 nan 8.230 nan 0.000 0.405 197 V N 3.370 123.427 119.914 0.238 0.000 2.656 197 V HA 0.513 4.658 4.120 0.041 0.000 0.307 197 V C -1.218 174.916 176.094 0.067 0.000 1.051 197 V CA -0.568 61.836 62.300 0.172 0.000 0.893 197 V CB 1.903 33.779 31.823 0.089 0.000 0.999 197 V HN 0.749 nan 8.190 nan 0.000 0.426 198 D N 6.170 126.605 120.400 0.058 0.000 2.461 198 D HA 0.451 5.116 4.640 0.041 0.000 0.240 198 D C -2.505 173.877 176.300 0.136 0.000 1.094 198 D CA -1.801 52.251 54.000 0.086 0.000 0.868 198 D CB 2.337 43.188 40.800 0.084 0.000 1.062 198 D HN 0.275 nan 8.370 nan 0.000 0.530 202 G N 2.704 111.538 108.800 0.057 0.000 2.634 202 G HA2 -0.301 3.684 3.960 0.041 0.000 0.309 202 G HA3 -0.301 3.684 3.960 0.041 0.000 0.309 202 G C 0.970 175.837 174.900 -0.055 0.000 1.265 202 G CA 1.739 46.843 45.100 0.006 0.000 0.998 202 G HN 2.010 nan 8.290 nan 0.000 0.551 203 S N 0.598 116.263 115.700 -0.059 0.000 2.650 203 S HA 0.422 4.916 4.470 0.041 0.000 0.219 203 S C 1.936 176.452 174.600 -0.140 0.000 0.960 203 S CA 1.089 59.221 58.200 -0.115 0.000 0.925 203 S CB 0.187 63.356 63.200 -0.053 0.000 0.775 203 S HN 2.782 nan 8.310 nan 0.000 0.525 204 G N 0.523 109.284 108.800 -0.065 0.000 2.141 204 G HA2 -0.287 3.697 3.960 0.041 0.000 0.231 204 G HA3 -0.287 3.697 3.960 0.041 0.000 0.231 204 G C 0.670 175.637 174.900 0.112 0.000 0.984 204 G CA 0.319 45.446 45.100 0.044 0.000 0.660 204 G HN 0.467 nan 8.290 nan 0.000 0.525 205 T N 0.807 115.418 114.554 0.095 0.000 2.684 205 T HA -0.050 4.325 4.350 0.041 0.000 0.267 205 T C 2.485 177.229 174.700 0.073 0.000 1.036 205 T CA 1.462 63.643 62.100 0.135 0.000 1.148 205 T CB -0.126 68.823 68.868 0.134 0.000 0.863 205 T HN 0.454 nan 8.240 nan 0.000 0.436 206 I N 0.600 121.196 120.570 0.044 0.000 2.163 206 I HA -0.154 4.041 4.170 0.041 0.000 0.243 206 I C 2.264 178.341 176.117 -0.066 0.000 1.085 206 I CA 1.311 62.602 61.300 -0.016 0.000 1.347 206 I CB -0.361 37.637 38.000 -0.004 0.000 1.044 206 I HN 0.211 nan 8.210 nan 0.000 0.408 207 L N 0.136 121.344 121.223 -0.024 0.000 2.072 207 L HA -0.174 4.190 4.340 0.041 0.000 0.205 207 L C 2.496 179.317 176.870 -0.083 0.000 1.079 207 L CA 1.227 56.015 54.840 -0.087 0.000 0.752 207 L CB -0.418 41.601 42.059 -0.067 0.000 0.906 207 L HN 0.190 nan 8.230 nan 0.000 0.436 208 I N -0.332 120.213 120.570 -0.041 0.000 2.163 208 I HA -0.272 3.922 4.170 0.041 0.000 0.243 208 I C 2.627 178.664 176.117 -0.133 0.000 1.085 208 I CA 1.204 62.411 61.300 -0.154 0.000 1.347 208 I CB -0.348 37.405 38.000 -0.412 0.000 1.044 208 I HN 0.276 nan 8.210 nan 0.000 0.408 209 E N 0.934 121.089 120.200 -0.075 0.000 2.077 209 E HA -0.217 4.158 4.350 0.041 0.000 0.193 209 E C 2.340 178.883 176.600 -0.094 0.000 0.989 209 E CA 1.524 57.893 56.400 -0.053 0.000 0.800 209 E CB -0.312 29.364 29.700 -0.041 0.000 0.746 209 E HN 0.543 nan 8.360 nan 0.000 0.452 210 A N 1.882 124.607 122.820 -0.158 0.000 1.898 210 A HA 0.060 4.405 4.320 0.041 0.000 0.216 210 A C 1.712 179.295 177.584 -0.000 0.000 1.181 210 A CA 1.147 53.050 52.037 -0.224 0.000 0.620 210 A CB -0.538 18.082 19.000 -0.633 0.000 0.819 210 A HN 0.259 nan 8.150 nan 0.000 0.442 214 G N 2.801 111.673 108.800 0.120 0.000 2.442 214 G HA2 -0.188 3.797 3.960 0.041 0.000 0.219 214 G HA3 -0.188 3.797 3.960 0.041 0.000 0.219 214 G C 1.291 176.181 174.900 -0.017 0.000 1.141 214 G CA 1.386 46.449 45.100 -0.061 0.000 0.763 214 G HN 0.583 nan 8.290 nan 0.000 0.554 215 I N -2.608 117.984 120.570 0.036 0.000 3.875 215 I HA 0.329 4.524 4.170 0.041 0.000 0.329 215 I C 0.436 176.556 176.117 0.005 0.000 1.295 215 I CA -0.511 60.772 61.300 -0.027 0.000 1.129 215 I CB -0.421 37.443 38.000 -0.227 0.000 1.008 215 I HN 0.060 nan 8.210 nan 0.000 0.413 219 P HA -0.057 nan 4.420 nan 0.000 0.218 219 P C 1.305 178.627 177.300 0.038 0.000 1.148 219 P CA 1.960 65.073 63.100 0.023 0.000 0.822 219 P CB 0.120 31.871 31.700 0.085 0.000 0.784 220 G N -0.571 108.254 108.800 0.041 0.000 3.088 220 G HA2 -0.017 3.967 3.960 0.041 0.000 0.212 220 G HA3 -0.017 3.967 3.960 0.041 0.000 0.212 220 G C 1.246 176.218 174.900 0.120 0.000 1.173 220 G CA -0.180 45.058 45.100 0.230 0.000 0.779 220 G HN 0.137 nan 8.290 nan 0.000 0.540 221 L N 0.528 121.744 121.223 -0.010 0.000 2.131 221 L HA 0.100 4.465 4.340 0.041 0.000 0.210 221 L C 1.182 178.048 176.870 -0.007 0.000 1.092 221 L CA 1.271 56.099 54.840 -0.020 0.000 0.759 221 L CB -0.031 42.001 42.059 -0.045 0.000 0.903 221 L HN 0.089 nan 8.230 nan 0.000 0.435 222 N N -0.128 118.560 118.700 -0.019 0.000 2.328 222 N HA 0.157 4.921 4.740 0.041 0.000 0.247 222 N C -0.460 174.986 175.510 -0.107 0.000 1.165 222 N CA -0.027 52.998 53.050 -0.042 0.000 0.873 222 N CB 0.400 38.883 38.487 -0.006 0.000 1.125 222 N HN 0.505 nan 8.380 nan 0.000 0.513 223 R N -0.524 119.869 120.500 -0.178 0.000 2.869 223 R HA 0.533 4.898 4.340 0.041 0.000 0.263 223 R C -0.679 175.307 176.300 -0.523 0.000 1.066 223 R CA -0.910 54.985 56.100 -0.341 0.000 0.960 223 R CB 1.345 31.394 30.300 -0.419 0.000 1.221 223 R HN -0.030 nan 8.270 nan 0.000 0.474 224 E N 0.661 120.476 120.200 -0.640 0.000 2.281 224 E HA 0.509 4.884 4.350 0.041 0.000 0.262 224 E C -1.322 174.672 176.600 -1.010 0.000 0.933 224 E CA -0.923 55.068 56.400 -0.682 0.000 0.809 224 E CB 1.650 31.119 29.700 -0.386 0.000 1.242 224 E HN 0.360 nan 8.360 nan 0.000 0.418 225 F N 0.483 120.172 119.950 -0.435 0.000 2.565 225 F HA 0.304 4.858 4.527 0.046 0.000 0.313 225 F C 0.857 176.391 175.800 -0.444 0.000 1.091 225 F CA -1.056 56.701 58.000 -0.405 0.000 0.915 225 F CB 1.394 40.136 39.000 -0.431 0.000 1.208 225 F HN 0.467 nan 8.300 nan 0.000 0.453 226 I N 1.751 122.210 120.570 -0.185 0.000 2.264 226 I HA -0.237 3.958 4.170 0.041 0.000 0.248 226 I C 2.274 178.069 176.117 -0.537 0.000 1.111 226 I CA 2.062 63.214 61.300 -0.247 0.000 1.382 226 I CB -0.368 37.566 38.000 -0.110 0.000 1.060 226 I HN 0.611 nan 8.210 nan 0.000 0.418 227 S N -0.903 114.295 115.700 -0.836 0.000 2.555 227 S HA -0.072 4.422 4.470 0.041 0.000 0.230 227 S C 1.666 175.827 174.600 -0.731 0.000 0.978 227 S CA 0.558 57.822 58.200 -1.560 0.000 0.934 227 S CB -0.689 61.637 63.200 -1.456 0.000 0.766 227 S HN 0.589 nan 8.310 nan 0.000 0.533 228 E N 1.490 121.298 120.200 -0.654 0.000 2.268 228 E HA -0.055 4.319 4.350 0.041 0.000 0.195 228 E C 1.520 177.983 176.600 -0.229 0.000 0.995 228 E CA 0.768 56.798 56.400 -0.617 0.000 0.836 228 E CB -0.060 29.176 29.700 -0.774 0.000 0.763 228 E HN 0.643 nan 8.360 nan 0.000 0.491 229 K N -0.240 120.050 120.400 -0.183 0.000 2.404 229 K HA 0.009 4.353 4.320 0.041 0.000 0.194 229 K C -0.219 176.503 176.600 0.204 0.000 1.023 229 K CA -0.150 56.142 56.287 0.008 0.000 1.094 229 K CB 0.273 32.779 32.500 0.009 0.000 0.841 229 K HN 0.020 nan 8.250 nan 0.000 0.523 230 W N 2.358 123.643 121.300 -0.024 0.000 2.381 230 W HA 0.133 4.815 4.660 0.037 0.000 0.321 230 W C 1.083 177.707 176.519 0.175 0.000 1.407 230 W CA -0.851 56.528 57.345 0.056 0.000 1.274 230 W CB -0.017 29.487 29.460 0.074 0.000 1.310 230 W HN 0.021 nan 8.180 nan 0.000 0.551 231 R N 0.703 121.455 120.500 0.420 0.000 2.189 231 R HA -0.114 4.250 4.340 0.041 0.000 0.223 231 R C 2.037 178.502 176.300 0.275 0.000 1.092 231 R CA 1.642 57.912 56.100 0.285 0.000 0.989 231 R CB -0.229 30.203 30.300 0.220 0.000 0.876 231 R HN 0.536 nan 8.270 nan 0.000 0.457 232 T N -1.919 112.848 114.554 0.355 0.000 3.113 232 T HA 0.136 4.511 4.350 0.041 0.000 0.256 232 T C 0.787 175.676 174.700 0.315 0.000 1.131 232 T CA 0.294 62.564 62.100 0.284 0.000 1.074 232 T CB 0.050 69.069 68.868 0.251 0.000 0.944 232 T HN -0.027 nan 8.240 nan 0.000 0.516 233 L N 1.447 122.894 121.223 0.374 0.000 2.334 233 L HA 0.512 4.876 4.340 0.041 0.000 0.272 233 L C -0.207 176.801 176.870 0.231 0.000 1.020 233 L CA -1.200 53.833 54.840 0.321 0.000 0.812 233 L CB 1.286 43.576 42.059 0.385 0.000 1.264 233 L HN 0.017 nan 8.230 nan 0.000 0.439 234 D N 1.336 121.836 120.400 0.166 0.000 2.338 234 D HA 0.016 4.681 4.640 0.041 0.000 0.255 234 D C 0.755 177.152 176.300 0.163 0.000 1.237 234 D CA 0.156 54.230 54.000 0.122 0.000 0.883 234 D CB 1.123 41.955 40.800 0.053 0.000 1.087 234 D HN 0.370 nan 8.370 nan 0.000 0.485 235 K N 3.294 123.799 120.400 0.175 0.000 2.360 235 K HA -0.149 4.196 4.320 0.041 0.000 0.201 235 K C 1.709 178.464 176.600 0.259 0.000 1.046 235 K CA 0.881 57.302 56.287 0.223 0.000 0.945 235 K CB 0.177 32.770 32.500 0.154 0.000 0.750 235 K HN 0.319 nan 8.250 nan 0.000 0.464 236 K N 0.599 121.111 120.400 0.186 0.000 2.148 236 K HA -0.092 4.252 4.320 0.041 0.000 0.204 236 K C 1.769 178.541 176.600 0.287 0.000 1.050 236 K CA 1.044 57.461 56.287 0.216 0.000 0.942 236 K CB 0.027 32.605 32.500 0.130 0.000 0.724 236 K HN 0.118 nan 8.250 nan 0.000 0.446 237 I N -0.369 120.310 120.570 0.182 0.000 2.142 237 I HA -0.277 3.918 4.170 0.041 0.000 0.240 237 I C 1.965 178.212 176.117 0.217 0.000 1.078 237 I CA 1.434 62.799 61.300 0.108 0.000 1.343 237 I CB -0.320 37.571 38.000 -0.182 0.000 1.046 237 I HN 0.352 nan 8.210 nan 0.000 0.405 238 W N 0.058 121.454 121.300 0.161 0.000 2.342 238 W HA -0.261 4.429 4.660 0.049 0.000 0.297 238 W C 2.441 179.075 176.519 0.192 0.000 1.213 238 W CA 0.891 58.324 57.345 0.146 0.000 1.251 238 W CB -0.378 29.145 29.460 0.106 0.000 1.136 238 W HN 0.203 nan 8.180 nan 0.000 0.526 239 W N 1.213 122.709 121.300 0.327 0.000 2.379 239 W HA -0.210 4.474 4.660 0.040 0.000 0.307 239 W C 2.051 178.694 176.519 0.207 0.000 1.200 239 W CA 2.086 59.567 57.345 0.226 0.000 1.297 239 W CB -0.567 28.987 29.460 0.157 0.000 1.140 239 W HN -0.253 nan 8.180 nan 0.000 0.507 240 D N -0.616 120.039 120.400 0.425 0.000 2.144 240 D HA -0.172 4.493 4.640 0.041 0.000 0.199 240 D C 2.312 178.727 176.300 0.193 0.000 0.984 240 D CA 1.592 55.773 54.000 0.301 0.000 0.834 240 D CB -0.734 40.281 40.800 0.358 0.000 0.955 240 D HN 0.056 nan 8.370 nan 0.000 0.465 241 V N 0.928 120.976 119.914 0.223 0.000 2.343 241 V HA -0.205 3.940 4.120 0.041 0.000 0.247 241 V C 2.502 178.682 176.094 0.143 0.000 1.051 241 V CA 1.455 63.865 62.300 0.183 0.000 1.036 241 V CB -0.282 31.609 31.823 0.114 0.000 0.654 241 V HN 0.148 nan 8.190 nan 0.000 0.451 242 R N -0.063 120.504 120.500 0.111 0.000 2.073 242 R HA -0.188 4.177 4.340 0.041 0.000 0.234 242 R C 2.425 178.692 176.300 -0.054 0.000 1.134 242 R CA 1.572 57.683 56.100 0.018 0.000 0.952 242 R CB -0.323 29.942 30.300 -0.057 0.000 0.850 242 R HN 0.294 nan 8.270 nan 0.000 0.433 243 K N 1.158 121.453 120.400 -0.175 0.000 2.057 243 K HA -0.180 4.165 4.320 0.041 0.000 0.207 243 K C 1.565 178.206 176.600 0.068 0.000 1.049 243 K CA 1.914 58.118 56.287 -0.140 0.000 0.931 243 K CB -0.445 31.897 32.500 -0.263 0.000 0.714 243 K HN 0.032 nan 8.250 nan 0.000 0.440 244 D N -0.529 119.926 120.400 0.092 0.000 2.123 244 D HA -0.126 4.539 4.640 0.041 0.000 0.196 244 D C 1.603 178.027 176.300 0.207 0.000 0.992 244 D CA 1.621 55.706 54.000 0.141 0.000 0.833 244 D CB -0.195 40.691 40.800 0.144 0.000 0.954 244 D HN 0.261 nan 8.370 nan 0.000 0.455 245 A N -0.523 122.431 122.820 0.222 0.000 1.902 245 A HA -0.102 4.242 4.320 0.041 0.000 0.217 245 A C 2.192 179.856 177.584 0.134 0.000 1.181 245 A CA 1.266 53.425 52.037 0.202 0.000 0.623 245 A CB -1.221 17.705 19.000 -0.124 0.000 0.818 245 A HN 0.431 nan 8.150 nan 0.000 0.443 246 F N 1.443 121.385 119.950 -0.012 0.000 2.126 246 F HA -0.201 4.350 4.527 0.040 0.000 0.299 246 F C 1.833 177.646 175.800 0.021 0.000 1.096 246 F CA 2.139 60.128 58.000 -0.018 0.000 1.255 246 F CB -0.538 38.430 39.000 -0.052 0.000 0.997 246 F HN 0.330 nan 8.300 nan 0.000 0.479 247 N N -0.350 118.380 118.700 0.049 0.000 2.459 247 N HA -0.113 4.652 4.740 0.041 0.000 0.181 247 N C 1.322 176.807 175.510 -0.041 0.000 1.046 247 N CA 0.483 53.519 53.050 -0.024 0.000 0.904 247 N CB -0.034 38.500 38.487 0.077 0.000 0.964 247 N HN 0.229 nan 8.380 nan 0.000 0.444 248 K N 0.675 121.094 120.400 0.032 0.000 2.426 248 K HA 0.127 4.472 4.320 0.041 0.000 0.193 248 K C 0.253 176.877 176.600 0.041 0.000 1.028 248 K CA 0.072 56.404 56.287 0.076 0.000 1.047 248 K CB 0.376 33.014 32.500 0.230 0.000 0.821 248 K HN 0.239 nan 8.250 nan 0.000 0.513 249 I N 2.826 123.364 120.570 -0.053 0.000 2.668 249 I HA -0.109 4.085 4.170 0.041 0.000 0.285 249 I C 0.556 176.631 176.117 -0.071 0.000 1.168 249 I CA 0.098 61.350 61.300 -0.081 0.000 1.424 249 I CB 0.156 38.038 38.000 -0.197 0.000 1.377 249 I HN -0.041 nan 8.210 nan 0.000 0.560 250 D N 6.357 126.741 120.400 -0.027 0.000 2.402 250 D HA 0.047 4.712 4.640 0.041 0.000 0.235 250 D C 0.553 176.862 176.300 0.016 0.000 1.226 250 D CA 0.262 54.258 54.000 -0.007 0.000 0.918 250 D CB 0.169 40.976 40.800 0.011 0.000 1.043 250 D HN 0.451 nan 8.370 nan 0.000 0.506 251 N N 1.923 120.624 118.700 0.001 0.000 2.373 251 N HA -0.005 4.759 4.740 0.041 0.000 0.181 251 N C 0.986 176.527 175.510 0.052 0.000 1.082 251 N CA 0.134 53.200 53.050 0.026 0.000 0.885 251 N CB 0.655 39.128 38.487 -0.023 0.000 0.977 251 N HN 0.468 nan 8.380 nan 0.000 0.462 252 E N 0.103 120.331 120.200 0.047 0.000 2.140 252 E HA 0.095 4.469 4.350 0.041 0.000 0.191 252 E C 0.069 176.719 176.600 0.084 0.000 0.973 252 E CA 0.255 56.684 56.400 0.048 0.000 0.829 252 E CB 0.232 29.948 29.700 0.028 0.000 0.781 252 E HN 0.036 nan 8.360 nan 0.000 0.466 253 S N 1.316 117.089 115.700 0.121 0.000 2.549 253 S HA 0.079 4.573 4.470 0.041 0.000 0.286 253 S C -0.095 174.675 174.600 0.283 0.000 1.314 253 S CA 0.405 58.723 58.200 0.195 0.000 1.062 253 S CB 0.411 63.748 63.200 0.227 0.000 0.865 253 S HN 0.078 nan 8.310 nan 0.000 0.498 254 K N 2.732 123.287 120.400 0.259 0.000 2.426 254 K HA 0.605 4.949 4.320 0.041 0.000 0.254 254 K C -0.905 175.887 176.600 0.320 0.000 0.936 254 K CA -0.512 55.889 56.287 0.191 0.000 0.801 254 K CB 1.413 33.948 32.500 0.059 0.000 1.139 254 K HN 0.611 nan 8.250 nan 0.000 0.424 255 F N -0.728 119.342 119.950 0.199 0.000 2.741 255 F HA 0.675 5.227 4.527 0.041 0.000 0.313 255 F C -1.548 174.340 175.800 0.146 0.000 1.153 255 F CA -1.239 56.860 58.000 0.166 0.000 0.931 255 F CB 1.434 40.536 39.000 0.170 0.000 1.335 255 F HN 0.121 nan 8.300 nan 0.000 0.460 256 K N 2.039 122.593 120.400 0.257 0.000 2.468 256 K HA 0.737 5.082 4.320 0.041 0.000 0.252 256 K C -1.302 175.331 176.600 0.055 0.000 0.932 256 K CA -0.578 55.690 56.287 -0.031 0.000 0.794 256 K CB 2.016 34.419 32.500 -0.161 0.000 1.241 256 K HN 0.817 nan 8.250 nan 0.000 0.428 257 I N -0.889 119.584 120.570 -0.161 0.000 3.002 257 I HA 0.633 4.828 4.170 0.041 0.000 0.310 257 I C -1.264 174.543 176.117 -0.516 0.000 1.087 257 I CA -1.051 60.187 61.300 -0.103 0.000 1.017 257 I CB 1.862 39.873 38.000 0.018 0.000 1.226 257 I HN 0.492 nan 8.210 nan 0.000 0.443 258 Y N 1.027 121.255 120.300 -0.120 0.000 2.442 258 Y HA 0.752 5.327 4.550 0.041 0.000 0.344 258 Y C 0.382 176.084 175.900 -0.331 0.000 0.976 258 Y CA -0.783 57.165 58.100 -0.254 0.000 1.040 258 Y CB 2.492 40.903 38.460 -0.081 0.000 1.228 258 Y HN 0.818 nan 8.280 nan 0.000 0.451 259 G N 1.616 110.195 108.800 -0.370 0.000 2.495 259 G HA2 0.629 4.614 3.960 0.041 0.000 0.318 259 G HA3 0.629 4.614 3.960 0.041 0.000 0.318 259 G C -2.121 172.571 174.900 -0.346 0.000 1.257 259 G CA -0.594 44.413 45.100 -0.155 0.000 0.962 259 G HN 0.450 nan 8.290 nan 0.000 0.483 260 Y N 0.170 120.584 120.300 0.191 0.000 2.499 260 Y HA 0.658 5.233 4.550 0.041 0.000 0.347 260 Y C -0.144 175.843 175.900 0.146 0.000 0.987 260 Y CA -0.897 57.308 58.100 0.174 0.000 1.044 260 Y CB 3.061 41.611 38.460 0.150 0.000 1.245 260 Y HN 0.475 nan 8.280 nan 0.000 0.461 261 D N 1.250 121.816 120.400 0.276 0.000 2.654 261 D HA 0.247 4.912 4.640 0.041 0.000 0.231 261 D C 0.062 176.448 176.300 0.144 0.000 1.239 261 D CA -0.427 53.678 54.000 0.176 0.000 0.790 261 D CB 2.186 43.054 40.800 0.115 0.000 1.480 261 D HN 0.661 nan 8.370 nan 0.000 0.442 262 I N -1.364 119.268 120.570 0.103 0.000 3.578 262 I HA 0.224 4.419 4.170 0.041 0.000 0.295 262 I C 0.486 176.636 176.117 0.054 0.000 1.280 262 I CA 0.105 61.451 61.300 0.077 0.000 1.347 262 I CB 0.161 38.196 38.000 0.057 0.000 1.051 262 I HN 0.003 nan 8.210 nan 0.000 0.460 263 D N 2.925 123.353 120.400 0.047 0.000 2.393 263 D HA 0.005 4.670 4.640 0.041 0.000 0.232 263 D C 1.041 177.355 176.300 0.024 0.000 1.192 263 D CA 0.109 54.125 54.000 0.027 0.000 0.882 263 D CB 1.064 41.873 40.800 0.014 0.000 1.038 263 D HN 0.367 nan 8.370 nan 0.000 0.499 264 E N 2.962 123.177 120.200 0.024 0.000 2.110 264 E HA -0.235 4.140 4.350 0.041 0.000 0.193 264 E C 1.334 177.936 176.600 0.003 0.000 0.988 264 E CA 0.914 57.328 56.400 0.023 0.000 0.804 264 E CB 0.230 29.945 29.700 0.024 0.000 0.745 264 E HN 0.670 nan 8.360 nan 0.000 0.458 265 E N -0.172 120.025 120.200 -0.004 0.000 2.110 265 E HA -0.152 4.223 4.350 0.041 0.000 0.193 265 E C 1.942 178.520 176.600 -0.037 0.000 0.988 265 E CA 1.317 57.707 56.400 -0.018 0.000 0.804 265 E CB 0.028 29.719 29.700 -0.014 0.000 0.745 265 E HN 0.094 nan 8.360 nan 0.000 0.458 266 S N 0.462 116.140 115.700 -0.036 0.000 2.383 266 S HA -0.106 4.389 4.470 0.041 0.000 0.227 266 S C 1.815 176.343 174.600 -0.120 0.000 1.026 266 S CA 0.809 58.971 58.200 -0.064 0.000 0.981 266 S CB -0.104 63.073 63.200 -0.038 0.000 0.818 266 S HN 0.317 nan 8.310 nan 0.000 0.472 267 I N 2.323 122.842 120.570 -0.084 0.000 2.226 267 I HA -0.143 4.052 4.170 0.041 0.000 0.245 267 I C 1.913 177.940 176.117 -0.149 0.000 1.100 267 I CA 1.317 62.548 61.300 -0.116 0.000 1.374 267 I CB -1.443 36.560 38.000 0.005 0.000 1.057 267 I HN 0.202 nan 8.210 nan 0.000 0.413 268 D N 0.846 121.196 120.400 -0.083 0.000 2.123 268 D HA -0.142 4.522 4.640 0.041 0.000 0.196 268 D C 2.370 178.606 176.300 -0.107 0.000 0.992 268 D CA 1.179 55.137 54.000 -0.070 0.000 0.833 268 D CB -0.088 40.690 40.800 -0.038 0.000 0.954 268 D HN 0.329 nan 8.370 nan 0.000 0.455 269 I N 1.006 121.502 120.570 -0.122 0.000 2.252 269 I HA -0.218 3.977 4.170 0.041 0.000 0.245 269 I C 2.486 178.481 176.117 -0.203 0.000 1.102 269 I CA 0.843 62.071 61.300 -0.121 0.000 1.385 269 I CB -0.182 37.763 38.000 -0.091 0.000 1.064 269 I HN -0.085 nan 8.210 nan 0.000 0.414 270 A N 1.054 123.650 122.820 -0.374 0.000 1.883 270 A HA -0.225 4.120 4.320 0.041 0.000 0.217 270 A C 2.388 179.569 177.584 -0.671 0.000 1.186 270 A CA 1.594 53.192 52.037 -0.732 0.000 0.624 270 A CB -0.604 17.540 19.000 -1.426 0.000 0.822 270 A HN 0.312 nan 8.150 nan 0.000 0.444 271 R N -0.400 119.833 120.500 -0.445 0.000 2.083 271 R HA -0.159 4.206 4.340 0.041 0.000 0.237 271 R C 2.182 178.457 176.300 -0.043 0.000 1.137 271 R CA 1.713 57.764 56.100 -0.081 0.000 0.951 271 R CB -0.394 29.908 30.300 0.002 0.000 0.851 271 R HN 0.695 nan 8.270 nan 0.000 0.434 272 E N 0.293 120.451 120.200 -0.070 0.000 2.077 272 E HA -0.167 4.207 4.350 0.041 0.000 0.193 272 E C 1.796 178.385 176.600 -0.018 0.000 0.989 272 E CA 1.109 57.489 56.400 -0.033 0.000 0.800 272 E CB -0.064 29.617 29.700 -0.032 0.000 0.746 272 E HN 0.288 nan 8.360 nan 0.000 0.452 273 N N 0.644 119.321 118.700 -0.038 0.000 2.120 273 N HA -0.122 4.643 4.740 0.041 0.000 0.188 273 N C 1.642 177.125 175.510 -0.044 0.000 1.024 273 N CA 1.298 54.354 53.050 0.009 0.000 0.852 273 N CB -0.409 38.102 38.487 0.041 0.000 1.003 273 N HN 0.145 nan 8.380 nan 0.000 0.424 274 A N 1.270 124.067 122.820 -0.039 0.000 1.933 274 A HA -0.145 4.199 4.320 0.041 0.000 0.218 274 A C 2.060 179.642 177.584 -0.003 0.000 1.175 274 A CA 1.336 53.370 52.037 -0.006 0.000 0.628 274 A CB -0.426 18.684 19.000 0.184 0.000 0.814 274 A HN 0.338 nan 8.150 nan 0.000 0.444 275 E N -0.356 119.852 120.200 0.012 0.000 2.072 275 E HA -0.147 4.227 4.350 0.041 0.000 0.191 275 E C 1.892 178.501 176.600 0.015 0.000 0.985 275 E CA 1.232 57.639 56.400 0.012 0.000 0.801 275 E CB -0.295 29.411 29.700 0.010 0.000 0.750 275 E HN 0.710 nan 8.360 nan 0.000 0.452 276 I N 1.196 121.779 120.570 0.022 0.000 2.226 276 I HA -0.243 3.951 4.170 0.041 0.000 0.245 276 I C 2.479 178.628 176.117 0.054 0.000 1.100 276 I CA 0.970 62.296 61.300 0.044 0.000 1.374 276 I CB -0.234 37.809 38.000 0.072 0.000 1.057 276 I HN 0.054 nan 8.210 nan 0.000 0.413 277 A N 0.222 123.055 122.820 0.022 0.000 2.119 277 A HA 0.121 4.466 4.320 0.041 0.000 0.217 277 A C 1.946 179.532 177.584 0.004 0.000 1.153 277 A CA 1.107 53.140 52.037 -0.006 0.000 0.692 277 A CB -0.737 18.106 19.000 -0.262 0.000 0.799 277 A HN 0.612 nan 8.150 nan 0.000 0.458 278 G N -1.748 107.060 108.800 0.013 0.000 2.132 278 G HA2 -0.173 3.811 3.960 0.041 0.000 0.228 278 G HA3 -0.173 3.811 3.960 0.041 0.000 0.228 278 G C 0.634 175.571 174.900 0.063 0.000 1.000 278 G CA 0.762 45.885 45.100 0.038 0.000 0.693 278 G HN 1.678 nan 8.290 nan 0.000 0.515 279 V N -1.797 118.144 119.914 0.046 0.000 3.159 279 V HA 0.309 4.453 4.120 0.041 0.000 0.333 279 V C 1.719 177.877 176.094 0.107 0.000 1.424 279 V CA 0.858 63.236 62.300 0.130 0.000 1.125 279 V CB 0.312 32.155 31.823 0.033 0.000 1.075 279 V HN 0.337 nan 8.190 nan 0.000 0.482 280 D N 0.564 120.982 120.400 0.031 0.000 2.221 280 D HA -0.253 4.412 4.640 0.041 0.000 0.204 280 D C 1.460 177.689 176.300 -0.120 0.000 0.982 280 D CA 1.413 55.404 54.000 -0.016 0.000 0.857 280 D CB 0.036 40.832 40.800 -0.007 0.000 0.934 280 D HN 0.519 nan 8.370 nan 0.000 0.475 281 E N -0.359 119.710 120.200 -0.218 0.000 2.482 281 E HA -0.070 4.305 4.350 0.041 0.000 0.196 281 E C 0.853 177.035 176.600 -0.695 0.000 1.047 281 E CA 0.330 56.447 56.400 -0.472 0.000 0.869 281 E CB -0.105 29.221 29.700 -0.622 0.000 0.836 281 E HN 0.601 nan 8.360 nan 0.000 0.520 282 Y N -0.668 119.435 120.300 -0.327 0.000 2.481 282 Y HA 0.316 4.891 4.550 0.042 0.000 0.247 282 Y C 0.872 176.523 175.900 -0.415 0.000 1.151 282 Y CA -0.078 57.726 58.100 -0.492 0.000 1.238 282 Y CB 0.856 38.905 38.460 -0.686 0.000 1.179 282 Y HN -0.160 nan 8.280 nan 0.000 0.524 283 I N 0.423 120.819 120.570 -0.290 0.000 2.545 283 I HA 0.303 4.498 4.170 0.041 0.000 0.292 283 I C -0.698 175.081 176.117 -0.563 0.000 1.040 283 I CA -0.983 60.016 61.300 -0.500 0.000 1.068 283 I CB 2.624 40.252 38.000 -0.619 0.000 1.251 283 I HN -0.072 nan 8.210 nan 0.000 0.424 284 E N 5.583 125.363 120.200 -0.699 0.000 2.165 284 E HA 0.501 4.876 4.350 0.041 0.000 0.266 284 E C -1.814 174.497 176.600 -0.482 0.000 0.889 284 E CA -0.531 55.593 56.400 -0.459 0.000 0.756 284 E CB 1.233 30.744 29.700 -0.315 0.000 1.131 284 E HN 0.347 nan 8.360 nan 0.000 0.411 285 F N 3.045 122.920 119.950 -0.125 0.000 2.443 285 F HA 0.507 5.058 4.527 0.040 0.000 0.335 285 F C 0.436 176.190 175.800 -0.077 0.000 1.104 285 F CA -0.631 57.292 58.000 -0.129 0.000 1.013 285 F CB 1.527 40.478 39.000 -0.082 0.000 1.136 285 F HN 0.346 nan 8.300 nan 0.000 0.470 286 N N 0.601 119.363 118.700 0.104 0.000 2.396 286 N HA 0.329 5.094 4.740 0.041 0.000 0.275 286 N C -1.475 174.181 175.510 0.243 0.000 1.218 286 N CA -0.562 52.590 53.050 0.170 0.000 0.812 286 N CB 2.750 41.380 38.487 0.239 0.000 1.592 286 N HN 0.162 nan 8.380 nan 0.000 0.480 287 V N 0.851 120.890 119.914 0.208 0.000 2.585 287 V HA 0.523 4.667 4.120 0.041 0.000 0.296 287 V C 0.999 177.255 176.094 0.271 0.000 1.035 287 V CA 0.461 62.880 62.300 0.199 0.000 1.084 287 V CB 0.474 32.373 31.823 0.126 0.000 0.953 287 V HN 0.860 nan 8.190 nan 0.000 0.483 288 G N 3.311 112.271 108.800 0.267 0.000 2.601 288 G HA2 0.464 4.449 3.960 0.041 0.000 0.291 288 G HA3 0.464 4.449 3.960 0.041 0.000 0.291 288 G C -2.004 172.975 174.900 0.131 0.000 1.456 288 G CA -0.584 44.630 45.100 0.191 0.000 0.804 288 G HN 0.531 nan 8.290 nan 0.000 0.499 289 D N 0.518 120.950 120.400 0.054 0.000 2.392 289 D HA 0.551 5.216 4.640 0.041 0.000 0.228 289 D C 1.292 177.630 176.300 0.063 0.000 1.074 289 D CA 0.165 54.199 54.000 0.056 0.000 0.838 289 D CB 1.599 42.417 40.800 0.030 0.000 1.067 289 D HN 0.497 nan 8.370 nan 0.000 0.511 290 A N 2.885 125.768 122.820 0.106 0.000 1.986 290 A HA -0.192 4.153 4.320 0.041 0.000 0.220 290 A C 1.964 179.639 177.584 0.151 0.000 1.171 290 A CA 2.248 54.381 52.037 0.159 0.000 0.640 290 A CB -0.856 18.255 19.000 0.185 0.000 0.811 290 A HN 0.673 nan 8.150 nan 0.000 0.451 291 T N -3.333 111.262 114.554 0.068 0.000 3.051 291 T HA -0.048 4.327 4.350 0.041 0.000 0.269 291 T C 1.218 175.942 174.700 0.040 0.000 1.127 291 T CA 1.286 63.402 62.100 0.027 0.000 1.107 291 T CB -0.105 68.759 68.868 -0.006 0.000 0.898 291 T HN 0.450 nan 8.240 nan 0.000 0.517 292 Q N -0.084 119.741 119.800 0.042 0.000 2.194 292 Q HA 0.346 4.711 4.340 0.041 0.000 0.214 292 Q C -0.206 175.777 176.000 -0.028 0.000 0.838 292 Q CA -0.489 55.313 55.803 -0.002 0.000 0.972 292 Q CB -0.011 28.712 28.738 -0.025 0.000 1.131 292 Q HN 0.640 nan 8.270 nan 0.000 0.498 293 F N 2.570 122.459 119.950 -0.102 0.000 2.578 293 F HA 0.094 4.646 4.527 0.041 0.000 0.376 293 F C -0.035 175.646 175.800 -0.199 0.000 1.085 293 F CA 0.458 58.357 58.000 -0.169 0.000 1.260 293 F CB 0.405 39.341 39.000 -0.108 0.000 1.095 293 F HN -0.250 nan 8.300 nan 0.000 0.573 294 K N 3.753 123.463 120.400 -1.149 0.000 2.508 294 K HA 0.592 4.937 4.320 0.041 0.000 0.260 294 K C -1.383 174.553 176.600 -1.106 0.000 0.949 294 K CA -1.151 54.580 56.287 -0.927 0.000 0.834 294 K CB 2.177 34.389 32.500 -0.480 0.000 1.365 294 K HN 0.534 nan 8.250 nan 0.000 0.437 295 S N 0.263 115.510 115.700 -0.756 0.000 2.556 295 S HA 0.245 4.740 4.470 0.041 0.000 0.271 295 S C -0.509 173.973 174.600 -0.197 0.000 1.135 295 S CA -0.532 57.406 58.200 -0.437 0.000 0.858 295 S CB 1.492 64.513 63.200 -0.298 0.000 1.114 295 S HN 0.625 nan 8.310 nan 0.000 0.468 296 E N 1.205 121.362 120.200 -0.071 0.000 2.452 296 E HA 0.153 4.528 4.350 0.041 0.000 0.197 296 E C -0.491 176.148 176.600 0.065 0.000 1.022 296 E CA 0.308 56.695 56.400 -0.021 0.000 0.890 296 E CB 0.059 29.742 29.700 -0.027 0.000 0.918 296 E HN 0.612 nan 8.360 nan 0.000 0.496 297 D N 2.130 122.627 120.400 0.163 0.000 2.372 297 D HA 0.040 4.705 4.640 0.041 0.000 0.243 297 D C 0.656 177.144 176.300 0.313 0.000 1.121 297 D CA 0.313 54.446 54.000 0.222 0.000 0.898 297 D CB 0.834 41.799 40.800 0.276 0.000 1.202 297 D HN 0.128 nan 8.370 nan 0.000 0.428 298 E N -0.108 120.146 120.200 0.091 0.000 2.264 298 E HA 0.453 4.828 4.350 0.041 0.000 0.260 298 E C -0.552 175.846 176.600 -0.336 0.000 0.961 298 E CA -0.924 55.386 56.400 -0.151 0.000 0.834 298 E CB 1.040 30.415 29.700 -0.543 0.000 1.230 298 E HN 0.190 nan 8.360 nan 0.000 0.412 299 F N -0.944 118.837 119.950 -0.281 0.000 3.074 299 F HA -0.158 4.394 4.527 0.041 0.000 0.289 299 F C 0.655 175.982 175.800 -0.788 0.000 0.863 299 F CA 0.899 58.640 58.000 -0.431 0.000 1.121 299 F CB -1.890 36.982 39.000 -0.213 0.000 1.169 299 F HN 0.711 nan 8.300 nan 0.000 0.570 300 G N -1.050 106.812 108.800 -1.563 0.000 2.547 300 G HA2 0.591 4.575 3.960 0.041 0.000 0.291 300 G HA3 0.591 4.575 3.960 0.041 0.000 0.291 300 G C -0.863 173.361 174.900 -1.127 0.000 1.211 300 G CA -0.560 43.459 45.100 -1.802 0.000 0.950 300 G HN 0.092 nan 8.290 nan 0.000 0.504 301 F N -1.067 118.684 119.950 -0.332 0.000 2.532 301 F HA 0.565 5.117 4.527 0.042 0.000 0.321 301 F C 0.161 176.150 175.800 0.316 0.000 1.089 301 F CA -0.535 57.567 58.000 0.169 0.000 0.926 301 F CB 2.467 41.605 39.000 0.230 0.000 1.168 301 F HN 0.087 nan 8.300 nan 0.000 0.459 302 I N 4.255 125.154 120.570 0.549 0.000 2.436 302 I HA 0.470 4.665 4.170 0.041 0.000 0.289 302 I C -0.955 175.409 176.117 0.412 0.000 1.010 302 I CA -0.411 61.085 61.300 0.328 0.000 1.098 302 I CB 1.736 39.734 38.000 -0.004 0.000 1.266 302 I HN 0.405 nan 8.210 nan 0.000 0.434 303 I N 5.215 125.955 120.570 0.284 0.000 2.478 303 I HA 0.497 4.691 4.170 0.041 0.000 0.287 303 I C -0.364 175.895 176.117 0.238 0.000 1.042 303 I CA -0.253 61.237 61.300 0.316 0.000 1.067 303 I CB 2.230 40.334 38.000 0.172 0.000 1.233 303 I HN 0.463 nan 8.210 nan 0.000 0.431 304 T N 4.492 119.226 114.554 0.299 0.000 2.853 304 T HA 0.293 4.668 4.350 0.041 0.000 0.311 304 T C -1.609 173.242 174.700 0.252 0.000 1.307 304 T CA -0.710 61.536 62.100 0.244 0.000 1.019 304 T CB 2.012 71.038 68.868 0.264 0.000 1.264 304 T HN 0.700 nan 8.240 nan 0.000 0.497 305 N N 3.403 122.231 118.700 0.213 0.000 2.804 305 N HA 0.350 5.115 4.740 0.041 0.000 0.251 305 N C -2.489 173.156 175.510 0.224 0.000 1.250 305 N CA -1.514 51.676 53.050 0.233 0.000 0.820 305 N CB 1.245 39.834 38.487 0.171 0.000 1.156 305 N HN 0.395 nan 8.380 nan 0.000 0.512 306 P HA 0.340 nan 4.420 nan 0.000 0.274 306 P C -2.799 174.653 177.300 0.254 0.000 1.256 306 P CA -1.038 62.230 63.100 0.280 0.000 0.795 306 P CB -0.262 31.681 31.700 0.405 0.000 1.038 307 P HA 0.013 nan 4.420 nan 0.000 0.266 307 P C 0.239 177.733 177.300 0.323 0.000 1.193 307 P CA 0.547 63.691 63.100 0.074 0.000 0.770 307 P CB 0.009 31.724 31.700 0.024 0.000 0.836 308 Y N 0.740 121.142 120.300 0.170 0.000 2.510 308 Y HA 0.153 4.727 4.550 0.041 0.000 0.273 308 Y C 1.921 177.968 175.900 0.246 0.000 1.119 308 Y CA -0.106 58.149 58.100 0.258 0.000 1.286 308 Y CB -0.018 38.573 38.460 0.218 0.000 1.061 308 Y HN 0.596 nan 8.280 nan 0.000 0.542 309 G N 1.775 110.734 108.800 0.265 0.000 2.273 309 G HA2 -0.304 3.680 3.960 0.041 0.000 0.280 309 G HA3 -0.304 3.680 3.960 0.041 0.000 0.280 309 G C 0.448 175.494 174.900 0.244 0.000 1.047 309 G CA 0.576 45.779 45.100 0.172 0.000 0.869 309 G HN 0.530 nan 8.290 nan 0.000 0.502 310 E N -0.712 119.633 120.200 0.242 0.000 2.208 310 E HA -0.038 4.337 4.350 0.041 0.000 0.193 310 E C 1.589 178.277 176.600 0.147 0.000 0.988 310 E CA 0.424 56.953 56.400 0.215 0.000 0.828 310 E CB 0.130 29.959 29.700 0.214 0.000 0.763 310 E HN 0.608 nan 8.360 nan 0.000 0.478 311 R N 1.009 121.578 120.500 0.114 0.000 2.390 311 R HA 0.187 4.551 4.340 0.041 0.000 0.291 311 R C 1.406 177.753 176.300 0.078 0.000 1.070 311 R CA -0.269 55.880 56.100 0.082 0.000 1.014 311 R CB 0.974 31.309 30.300 0.058 0.000 1.007 311 R HN 0.085 nan 8.270 nan 0.000 0.466 312 L N 1.774 123.038 121.223 0.068 0.000 2.081 312 L HA -0.248 4.117 4.340 0.041 0.000 0.212 312 L C 2.445 179.343 176.870 0.047 0.000 1.080 312 L CA 1.583 56.460 54.840 0.062 0.000 0.754 312 L CB -0.283 41.806 42.059 0.051 0.000 0.893 312 L HN 0.747 nan 8.230 nan 0.000 0.433 313 E N -0.267 119.956 120.200 0.038 0.000 2.268 313 E HA -0.215 4.160 4.350 0.041 0.000 0.195 313 E C 0.955 177.566 176.600 0.018 0.000 0.995 313 E CA 1.135 57.550 56.400 0.024 0.000 0.836 313 E CB 0.215 29.927 29.700 0.020 0.000 0.763 313 E HN 0.505 nan 8.360 nan 0.000 0.491 314 D N -0.108 120.307 120.400 0.024 0.000 2.392 314 D HA -0.039 4.625 4.640 0.041 0.000 0.206 314 D C 1.515 177.813 176.300 -0.003 0.000 1.046 314 D CA 0.084 54.089 54.000 0.008 0.000 0.865 314 D CB 0.042 40.851 40.800 0.015 0.000 0.969 314 D HN 0.121 nan 8.370 nan 0.000 0.509 315 K N 1.330 121.750 120.400 0.033 0.000 2.074 315 K HA -0.175 4.170 4.320 0.041 0.000 0.209 315 K C 1.086 177.676 176.600 -0.017 0.000 1.048 315 K CA 1.362 57.679 56.287 0.050 0.000 0.926 315 K CB 0.167 32.741 32.500 0.123 0.000 0.713 315 K HN -0.018 nan 8.250 nan 0.000 0.444 316 D N 0.187 120.581 120.400 -0.011 0.000 2.117 316 D HA -0.125 4.539 4.640 0.041 0.000 0.198 316 D C 2.089 178.339 176.300 -0.084 0.000 0.982 316 D CA 1.691 55.671 54.000 -0.032 0.000 0.828 316 D CB -0.107 40.685 40.800 -0.012 0.000 0.967 316 D HN 0.387 nan 8.370 nan 0.000 0.464 317 S N 0.590 116.239 115.700 -0.085 0.000 2.383 317 S HA -0.101 4.394 4.470 0.041 0.000 0.227 317 S C 2.299 176.787 174.600 -0.187 0.000 1.026 317 S CA 0.757 58.893 58.200 -0.108 0.000 0.981 317 S CB -0.654 62.500 63.200 -0.077 0.000 0.818 317 S HN 0.060 nan 8.310 nan 0.000 0.472 318 V N 2.378 122.145 119.914 -0.245 0.000 2.427 318 V HA -0.130 4.014 4.120 0.041 0.000 0.248 318 V C 2.723 178.366 176.094 -0.751 0.000 1.051 318 V CA 1.861 63.874 62.300 -0.479 0.000 1.048 318 V CB -0.721 30.840 31.823 -0.438 0.000 0.666 318 V HN 0.492 nan 8.190 nan 0.000 0.456 319 K N -0.126 119.974 120.400 -0.501 0.000 2.063 319 K HA -0.289 4.055 4.320 0.041 0.000 0.208 319 K C 2.299 178.761 176.600 -0.230 0.000 1.048 319 K CA 1.953 58.024 56.287 -0.360 0.000 0.928 319 K CB -0.204 32.209 32.500 -0.145 0.000 0.713 319 K HN 0.366 nan 8.250 nan 0.000 0.442 320 Q N 1.354 121.039 119.800 -0.191 0.000 2.124 320 Q HA -0.144 4.221 4.340 0.041 0.000 0.202 320 Q C 1.937 177.850 176.000 -0.144 0.000 0.977 320 Q CA 1.116 56.833 55.803 -0.143 0.000 0.850 320 Q CB -0.247 28.421 28.738 -0.117 0.000 0.901 320 Q HN 0.231 nan 8.270 nan 0.000 0.429 321 L N -0.528 120.581 121.223 -0.189 0.000 2.012 321 L HA -0.188 4.177 4.340 0.041 0.000 0.210 321 L C 1.749 178.611 176.870 -0.013 0.000 1.073 321 L CA 1.872 56.634 54.840 -0.129 0.000 0.748 321 L CB -0.938 41.017 42.059 -0.172 0.000 0.891 321 L HN 0.273 nan 8.230 nan 0.000 0.431 322 Y N 0.482 120.742 120.300 -0.066 0.000 2.165 322 Y HA -0.268 4.307 4.550 0.041 0.000 0.286 322 Y C 2.741 178.554 175.900 -0.146 0.000 1.155 322 Y CA 1.555 59.635 58.100 -0.035 0.000 1.164 322 Y CB -1.094 37.310 38.460 -0.094 0.000 0.978 322 Y HN 0.341 nan 8.280 nan 0.000 0.513 323 K N 0.638 121.010 120.400 -0.047 0.000 2.026 323 K HA -0.207 4.138 4.320 0.041 0.000 0.208 323 K C 1.828 178.307 176.600 -0.202 0.000 1.048 323 K CA 1.847 58.026 56.287 -0.180 0.000 0.929 323 K CB -0.119 32.280 32.500 -0.169 0.000 0.713 323 K HN 0.378 nan 8.250 nan 0.000 0.439 324 E N 0.666 120.778 120.200 -0.147 0.000 2.110 324 E HA -0.177 4.197 4.350 0.041 0.000 0.193 324 E C 2.128 178.624 176.600 -0.174 0.000 0.988 324 E CA 1.173 57.498 56.400 -0.126 0.000 0.804 324 E CB -0.077 29.565 29.700 -0.097 0.000 0.745 324 E HN 0.298 nan 8.360 nan 0.000 0.458 325 L N 0.357 121.435 121.223 -0.243 0.000 2.017 325 L HA -0.141 4.224 4.340 0.041 0.000 0.208 325 L C 2.627 179.016 176.870 -0.802 0.000 1.073 325 L CA 1.298 55.802 54.840 -0.560 0.000 0.745 325 L CB -0.855 40.949 42.059 -0.424 0.000 0.894 325 L HN 0.248 nan 8.230 nan 0.000 0.432 326 G N -0.894 107.411 108.800 -0.824 0.000 2.446 326 G HA2 -0.368 3.616 3.960 0.041 0.000 0.217 326 G HA3 -0.368 3.616 3.960 0.041 0.000 0.217 326 G C 1.488 175.985 174.900 -0.672 0.000 1.168 326 G CA 0.999 45.271 45.100 -1.379 0.000 0.771 326 G HN 0.349 nan 8.290 nan 0.000 0.551 327 Y N 2.054 122.046 120.300 -0.513 0.000 2.097 327 Y HA -0.066 4.509 4.550 0.041 0.000 0.282 327 Y C 2.938 178.686 175.900 -0.253 0.000 1.152 327 Y CA 1.710 59.614 58.100 -0.327 0.000 1.136 327 Y CB -0.534 37.775 38.460 -0.251 0.000 0.975 327 Y HN 0.253 nan 8.280 nan 0.000 0.498 328 A N -0.100 122.574 122.820 -0.243 0.000 1.877 328 A HA -0.140 4.204 4.320 0.041 0.000 0.216 328 A C 2.022 179.562 177.584 -0.074 0.000 1.186 328 A CA 1.697 53.621 52.037 -0.188 0.000 0.620 328 A CB -1.287 17.710 19.000 -0.004 0.000 0.822 328 A HN 0.504 nan 8.150 nan 0.000 0.443 329 F N -0.050 119.678 119.950 -0.370 0.000 2.234 329 F HA -0.007 4.545 4.527 0.041 0.000 0.299 329 F C 2.423 177.987 175.800 -0.393 0.000 1.087 329 F CA 0.872 58.581 58.000 -0.486 0.000 1.340 329 F CB -0.824 37.637 39.000 -0.899 0.000 1.031 329 F HN 0.192 nan 8.300 nan 0.000 0.500 330 R N 0.221 120.612 120.500 -0.183 0.000 2.235 330 R HA -0.077 4.287 4.340 0.041 0.000 0.213 330 R C 1.717 177.932 176.300 -0.142 0.000 1.059 330 R CA 0.597 56.637 56.100 -0.099 0.000 0.997 330 R CB -0.155 30.052 30.300 -0.156 0.000 0.884 330 R HN 0.249 nan 8.270 nan 0.000 0.462 331 K N 0.245 120.495 120.400 -0.249 0.000 2.459 331 K HA 0.100 4.445 4.320 0.041 0.000 0.193 331 K C 0.326 176.789 176.600 -0.228 0.000 1.030 331 K CA 0.132 56.256 56.287 -0.272 0.000 1.026 331 K CB 0.230 32.491 32.500 -0.399 0.000 0.809 331 K HN 0.065 nan 8.250 nan 0.000 0.504 332 L N 1.380 122.467 121.223 -0.226 0.000 2.452 332 L HA 0.083 4.447 4.340 0.041 0.000 0.267 332 L C 0.360 177.181 176.870 -0.081 0.000 1.188 332 L CA -0.525 54.131 54.840 -0.307 0.000 0.821 332 L CB 0.241 41.937 42.059 -0.605 0.000 1.102 332 L HN -0.185 nan 8.230 nan 0.000 0.470 333 K N 3.005 123.406 120.400 0.002 0.000 2.231 333 K HA 0.125 4.469 4.320 0.041 0.000 0.275 333 K C -0.200 176.420 176.600 0.033 0.000 1.105 333 K CA -0.017 56.275 56.287 0.007 0.000 0.931 333 K CB -0.347 32.116 32.500 -0.061 0.000 1.296 333 K HN 0.509 nan 8.250 nan 0.000 0.446 334 N N 2.721 121.430 118.700 0.015 0.000 2.735 334 N HA -0.203 4.562 4.740 0.041 0.000 0.248 334 N C -1.157 174.397 175.510 0.073 0.000 1.083 334 N CA 0.738 53.767 53.050 -0.034 0.000 0.703 334 N CB -1.100 37.170 38.487 -0.361 0.000 1.005 334 N HN 0.500 nan 8.380 nan 0.000 0.550 335 W N 0.624 121.882 121.300 -0.069 0.000 2.253 335 W HA 0.466 5.151 4.660 0.042 0.000 0.348 335 W C 0.774 177.221 176.519 -0.121 0.000 1.229 335 W CA -0.088 57.228 57.345 -0.049 0.000 1.335 335 W CB 0.735 30.238 29.460 0.071 0.000 1.165 335 W HN -0.175 nan 8.180 nan 0.000 0.631 336 S N 0.906 116.594 115.700 -0.019 0.000 2.482 336 S HA 0.645 5.140 4.470 0.041 0.000 0.303 336 S C -1.500 173.107 174.600 0.011 0.000 1.091 336 S CA -0.595 57.490 58.200 -0.191 0.000 1.057 336 S CB 0.703 63.831 63.200 -0.120 0.000 1.031 336 S HN 0.252 nan 8.310 nan 0.000 0.485 337 Y N -0.218 120.030 120.300 -0.088 0.000 2.524 337 Y HA 0.778 5.353 4.550 0.041 0.000 0.347 337 Y C -1.527 174.227 175.900 -0.244 0.000 1.005 337 Y CA -1.483 56.620 58.100 0.004 0.000 1.025 337 Y CB 0.809 39.306 38.460 0.061 0.000 1.275 337 Y HN 0.540 nan 8.280 nan 0.000 0.460 338 Y N 2.262 122.776 120.300 0.356 0.000 2.386 338 Y HA 0.697 5.272 4.550 0.042 0.000 0.334 338 Y C -1.380 174.640 175.900 0.200 0.000 1.002 338 Y CA -0.962 57.203 58.100 0.108 0.000 1.068 338 Y CB 2.026 40.516 38.460 0.049 0.000 1.203 338 Y HN 0.528 nan 8.280 nan 0.000 0.443 339 L N 4.727 126.065 121.223 0.190 0.000 2.410 339 L HA 0.575 4.940 4.340 0.041 0.000 0.270 339 L C -0.901 176.095 176.870 0.211 0.000 0.983 339 L CA -0.534 54.408 54.840 0.170 0.000 0.822 339 L CB 2.490 44.461 42.059 -0.146 0.000 1.285 339 L HN 0.652 nan 8.230 nan 0.000 0.409 340 I N 1.835 122.585 120.570 0.300 0.000 2.354 340 I HA 0.725 4.919 4.170 0.041 0.000 0.292 340 I C -0.564 175.609 176.117 0.093 0.000 0.989 340 I CA 0.349 61.799 61.300 0.250 0.000 1.188 340 I CB 1.410 39.553 38.000 0.238 0.000 1.342 340 I HN 0.714 nan 8.210 nan 0.000 0.457 341 T N 2.860 117.373 114.554 -0.068 0.000 2.885 341 T HA 0.212 4.587 4.350 0.041 0.000 0.322 341 T C 0.454 174.957 174.700 -0.328 0.000 1.387 341 T CA -0.010 61.917 62.100 -0.288 0.000 1.041 341 T CB 1.434 70.278 68.868 -0.041 0.000 1.287 341 T HN 0.661 nan 8.240 nan 0.000 0.491 342 S N 2.129 117.465 115.700 -0.607 0.000 2.575 342 S HA 0.136 4.630 4.470 0.041 0.000 0.215 342 S C 0.471 175.119 174.600 0.081 0.000 0.966 342 S CA -0.234 57.836 58.200 -0.217 0.000 0.911 342 S CB -0.532 62.540 63.200 -0.214 0.000 0.780 342 S HN 0.667 nan 8.310 nan 0.000 0.514 343 Y N 3.712 124.077 120.300 0.108 0.000 2.697 343 Y HA 0.163 4.737 4.550 0.041 0.000 0.349 343 Y C 1.352 177.408 175.900 0.261 0.000 1.120 343 Y CA -0.469 57.782 58.100 0.252 0.000 1.468 343 Y CB 0.226 38.966 38.460 0.466 0.000 1.182 343 Y HN 0.135 nan 8.280 nan 0.000 0.525 344 E N 2.839 122.969 120.200 -0.116 0.000 2.058 344 E HA -0.249 4.126 4.350 0.041 0.000 0.194 344 E C 0.624 177.284 176.600 0.101 0.000 0.997 344 E CA 1.591 57.999 56.400 0.015 0.000 0.801 344 E CB 0.041 29.704 29.700 -0.061 0.000 0.746 344 E HN 0.741 nan 8.360 nan 0.000 0.450 345 D N -0.349 120.003 120.400 -0.080 0.000 2.690 345 D HA 0.003 4.668 4.640 0.041 0.000 0.236 345 D C 0.943 177.494 176.300 0.417 0.000 1.218 345 D CA -0.285 53.807 54.000 0.153 0.000 0.829 345 D CB -0.565 40.293 40.800 0.096 0.000 1.009 345 D HN -0.020 nan 8.370 nan 0.000 0.482 346 F N 1.114 121.197 119.950 0.221 0.000 2.095 346 F HA -0.166 4.386 4.527 0.042 0.000 0.298 346 F C 1.811 177.527 175.800 -0.140 0.000 1.104 346 F CA 1.686 59.643 58.000 -0.072 0.000 1.232 346 F CB 0.102 38.676 39.000 -0.710 0.000 0.987 346 F HN 0.039 nan 8.300 nan 0.000 0.475 347 E N -1.095 118.964 120.200 -0.235 0.000 2.118 347 E HA -0.296 4.079 4.350 0.041 0.000 0.195 347 E C 2.016 178.600 176.600 -0.027 0.000 0.992 347 E CA 1.637 57.964 56.400 -0.122 0.000 0.804 347 E CB -0.574 29.207 29.700 0.134 0.000 0.741 347 E HN 0.648 nan 8.360 nan 0.000 0.458 348 Y N 1.846 122.126 120.300 -0.033 0.000 2.145 348 Y HA -0.210 4.364 4.550 0.041 0.000 0.286 348 Y C 2.037 177.916 175.900 -0.035 0.000 1.145 348 Y CA 1.525 59.626 58.100 0.002 0.000 1.148 348 Y CB 0.212 38.704 38.460 0.054 0.000 0.981 348 Y HN -0.069 nan 8.280 nan 0.000 0.507 349 E N -0.718 119.453 120.200 -0.047 0.000 2.112 349 E HA -0.173 4.201 4.350 0.041 0.000 0.190 349 E C 2.065 178.522 176.600 -0.237 0.000 0.979 349 E CA 0.833 57.156 56.400 -0.128 0.000 0.814 349 E CB -0.799 28.957 29.700 0.093 0.000 0.762 349 E HN 0.539 nan 8.360 nan 0.000 0.460 350 F N 1.253 120.847 119.950 -0.593 0.000 2.269 350 F HA -0.001 4.551 4.527 0.042 0.000 0.301 350 F C 1.450 176.998 175.800 -0.420 0.000 1.082 350 F CA 1.709 59.305 58.000 -0.672 0.000 1.360 350 F CB 0.070 38.301 39.000 -1.283 0.000 1.041 350 F HN 0.182 nan 8.300 nan 0.000 0.512 351 G N 0.680 109.283 108.800 -0.328 0.000 2.132 351 G HA2 -0.274 3.711 3.960 0.041 0.000 0.228 351 G HA3 -0.274 3.711 3.960 0.041 0.000 0.228 351 G C 0.060 174.866 174.900 -0.156 0.000 1.000 351 G CA 0.256 45.177 45.100 -0.298 0.000 0.693 351 G HN 0.613 nan 8.290 nan 0.000 0.515 352 Q N -0.832 118.991 119.800 0.038 0.000 2.352 352 Q HA 0.470 4.835 4.340 0.041 0.000 0.270 352 Q C -0.778 175.493 176.000 0.453 0.000 1.006 352 Q CA -0.894 55.053 55.803 0.240 0.000 0.880 352 Q CB 1.279 30.177 28.738 0.266 0.000 1.392 352 Q HN 0.248 nan 8.270 nan 0.000 0.401 353 K N 1.712 122.319 120.400 0.345 0.000 2.276 353 K HA 0.613 4.957 4.320 0.041 0.000 0.283 353 K C -0.688 176.038 176.600 0.210 0.000 1.044 353 K CA 0.020 56.467 56.287 0.267 0.000 0.944 353 K CB 0.998 33.593 32.500 0.159 0.000 1.012 353 K HN 0.620 nan 8.250 nan 0.000 0.472 354 A N 3.027 125.826 122.820 -0.035 0.000 2.351 354 A HA 0.042 4.387 4.320 0.041 0.000 0.257 354 A C 0.661 178.097 177.584 -0.246 0.000 1.087 354 A CA -0.210 51.488 52.037 -0.565 0.000 0.798 354 A CB 0.623 19.295 19.000 -0.546 0.000 1.033 354 A HN 1.030 nan 8.150 nan 0.000 0.488 355 D N 0.249 120.479 120.400 -0.284 0.000 2.117 355 D HA -0.066 4.599 4.640 0.041 0.000 0.197 355 D C 0.352 176.593 176.300 -0.098 0.000 0.987 355 D CA 1.728 55.651 54.000 -0.127 0.000 0.829 355 D CB 0.085 40.823 40.800 -0.102 0.000 0.961 355 D HN 0.538 nan 8.370 nan 0.000 0.460 356 K N -0.995 119.321 120.400 -0.141 0.000 2.508 356 K HA 0.349 4.693 4.320 0.041 0.000 0.260 356 K C -1.128 175.384 176.600 -0.147 0.000 0.949 356 K CA -0.920 55.310 56.287 -0.096 0.000 0.834 356 K CB 2.671 35.143 32.500 -0.047 0.000 1.365 356 K HN -0.183 nan 8.250 nan 0.000 0.437 357 K N 2.501 122.818 120.400 -0.137 0.000 2.502 357 K HA 0.283 4.627 4.320 0.041 0.000 0.254 357 K C -1.287 175.190 176.600 -0.205 0.000 0.947 357 K CA -0.633 55.494 56.287 -0.267 0.000 0.834 357 K CB 1.568 33.927 32.500 -0.235 0.000 1.112 357 K HN 0.541 nan 8.250 nan 0.000 0.427 358 R N 3.923 124.311 120.500 -0.187 0.000 2.387 358 R HA 0.210 4.574 4.340 0.041 0.000 0.314 358 R C -0.916 175.300 176.300 -0.141 0.000 0.958 358 R CA -0.673 55.374 56.100 -0.087 0.000 0.846 358 R CB 1.257 31.584 30.300 0.044 0.000 1.147 358 R HN 0.537 nan 8.270 nan 0.000 0.447 359 K N 5.500 125.810 120.400 -0.149 0.000 2.339 359 K HA 0.258 4.603 4.320 0.041 0.000 0.286 359 K C -0.977 175.473 176.600 -0.249 0.000 1.050 359 K CA -0.074 56.084 56.287 -0.215 0.000 0.956 359 K CB 0.491 32.870 32.500 -0.203 0.000 0.990 359 K HN 0.494 nan 8.250 nan 0.000 0.475 360 L N 3.688 124.715 121.223 -0.325 0.000 2.301 360 L HA 0.524 4.889 4.340 0.041 0.000 0.249 360 L C -1.237 175.398 176.870 -0.392 0.000 1.069 360 L CA -1.238 53.433 54.840 -0.282 0.000 0.865 360 L CB 1.772 43.742 42.059 -0.148 0.000 1.467 360 L HN 0.610 nan 8.230 nan 0.000 0.419 361 Y N -0.171 120.123 120.300 -0.011 0.000 2.361 361 Y HA 0.278 4.852 4.550 0.040 0.000 0.328 361 Y C -0.098 175.588 175.900 -0.358 0.000 1.044 361 Y CA -0.892 57.169 58.100 -0.066 0.000 1.085 361 Y CB 2.008 40.551 38.460 0.139 0.000 1.194 361 Y HN 0.423 nan 8.280 nan 0.000 0.438 362 N N 3.478 122.138 118.700 -0.066 0.000 3.250 362 N HA 0.163 4.928 4.740 0.041 0.000 0.307 362 N C 0.451 175.846 175.510 -0.193 0.000 1.355 362 N CA 0.479 53.379 53.050 -0.250 0.000 1.192 362 N CB 0.540 39.001 38.487 -0.044 0.000 1.478 362 N HN 1.022 nan 8.380 nan 0.000 0.543 366 K N 2.342 122.900 120.400 0.263 0.000 2.266 366 K HA 0.506 4.851 4.320 0.041 0.000 0.274 366 K C -0.259 176.389 176.600 0.080 0.000 1.090 366 K CA -0.201 56.300 56.287 0.357 0.000 0.925 366 K CB 0.851 33.572 32.500 0.367 0.000 1.225 366 K HN 0.617 nan 8.250 nan 0.000 0.458 367 T N 0.669 115.215 114.554 -0.013 0.000 2.945 367 T HA 0.454 4.828 4.350 0.041 0.000 0.286 367 T C -0.174 174.421 174.700 -0.175 0.000 1.025 367 T CA -1.076 60.938 62.100 -0.144 0.000 1.039 367 T CB 1.191 69.961 68.868 -0.163 0.000 1.068 367 T HN 0.355 nan 8.240 nan 0.000 0.497 368 N N 0.375 118.955 118.700 -0.200 0.000 2.314 368 N HA 0.439 5.204 4.740 0.041 0.000 0.304 368 N C -1.881 173.437 175.510 -0.320 0.000 1.073 368 N CA -0.517 52.319 53.050 -0.357 0.000 0.822 368 N CB 2.098 40.196 38.487 -0.647 0.000 1.280 368 N HN 0.596 nan 8.380 nan 0.000 0.489 369 F N 2.630 122.307 119.950 -0.455 0.000 2.361 369 F HA 0.472 5.024 4.527 0.041 0.000 0.364 369 F C -1.051 174.549 175.800 -0.333 0.000 1.120 369 F CA -1.320 56.526 58.000 -0.257 0.000 1.102 369 F CB -0.059 38.875 39.000 -0.110 0.000 1.183 369 F HN 0.279 nan 8.300 nan 0.000 0.476 370 F N 4.604 124.368 119.950 -0.311 0.000 2.411 370 F HA 0.409 4.961 4.527 0.042 0.000 0.355 370 F C 0.160 175.652 175.800 -0.512 0.000 1.117 370 F CA -0.365 57.429 58.000 -0.343 0.000 1.139 370 F CB 1.001 39.907 39.000 -0.156 0.000 1.120 370 F HN 0.344 nan 8.300 nan 0.000 0.493 371 Q N 3.562 123.101 119.800 -0.435 0.000 2.322 371 Q HA 0.377 4.741 4.340 0.041 0.000 0.265 371 Q C -1.541 174.082 176.000 -0.628 0.000 0.985 371 Q CA -0.688 54.854 55.803 -0.434 0.000 0.849 371 Q CB 1.889 30.552 28.738 -0.126 0.000 1.274 371 Q HN 0.632 nan 8.270 nan 0.000 0.449 372 Y N 2.282 122.205 120.300 -0.629 0.000 2.658 372 Y HA 0.252 4.827 4.550 0.041 0.000 0.362 372 Y C -2.169 173.332 175.900 -0.664 0.000 1.017 372 Y CA -2.360 55.428 58.100 -0.520 0.000 1.134 372 Y CB 0.753 38.895 38.460 -0.530 0.000 1.144 372 Y HN 0.466 nan 8.280 nan 0.000 0.655 373 P HA 0.037 nan 4.420 nan 0.000 0.269 373 P C 0.770 178.001 177.300 -0.115 0.000 1.209 373 P CA 0.272 63.299 63.100 -0.121 0.000 0.776 373 P CB 1.183 32.910 31.700 0.044 0.000 0.876 374 G N 3.392 112.142 108.800 -0.085 0.000 2.699 374 G HA2 0.268 4.253 3.960 0.041 0.000 0.246 374 G HA3 0.268 4.253 3.960 0.041 0.000 0.246 374 G C -2.081 172.835 174.900 0.027 0.000 1.219 374 G CA -0.822 44.261 45.100 -0.029 0.000 0.866 374 G HN 0.432 nan 8.290 nan 0.000 0.572 375 P HA 0.129 nan 4.420 nan 0.000 0.267 375 P C -0.325 177.017 177.300 0.070 0.000 1.200 375 P CA 0.116 63.252 63.100 0.059 0.000 0.772 375 P CB 0.771 32.510 31.700 0.066 0.000 0.855 376 K N 2.579 123.011 120.400 0.053 0.000 2.098 376 K HA 0.408 4.753 4.320 0.041 0.000 0.257 376 K C -1.871 174.758 176.600 0.049 0.000 0.999 376 K CA -1.488 54.826 56.287 0.046 0.000 0.924 376 K CB -0.727 31.792 32.500 0.032 0.000 1.028 376 K HN 0.381 nan 8.250 nan 0.000 0.466 377 P HA 0.030 nan 4.420 nan 0.000 0.269 377 P C -2.385 174.933 177.300 0.030 0.000 1.217 377 P CA -0.825 62.296 63.100 0.036 0.000 0.783 377 P CB -0.329 31.380 31.700 0.016 0.000 0.898 378 P HA 0.119 nan 4.420 nan 0.000 0.270 378 P C -0.292 177.019 177.300 0.017 0.000 1.223 378 P CA 0.121 63.235 63.100 0.024 0.000 0.785 378 P CB 0.844 32.558 31.700 0.023 0.000 0.923 379 R N 1.386 121.895 120.500 0.016 0.000 2.607 379 R HA 0.459 4.823 4.340 0.041 0.000 0.261 379 R C 0.667 176.973 176.300 0.010 0.000 1.051 379 R CA -0.725 55.382 56.100 0.012 0.000 1.110 379 R CB 0.740 31.047 30.300 0.012 0.000 1.158 379 R HN 0.656 nan 8.270 nan 0.000 0.543 380 N N 0.000 118.705 118.700 0.008 0.000 1.763 380 N HA 0.000 4.765 4.740 0.041 0.000 0.220 380 N CA 0.000 53.054 53.050 0.006 0.000 0.885 380 N CB 0.000 38.490 38.487 0.005 0.000 1.341 380 N HN 0.000 nan 8.380 nan 0.000 0.667