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 3kxp_1_F DATA FIRST_RESID 11 DATA SEQUENCE HFISRRVDIG RITLNVREKG SGPLXLFFHG ITSNSAVFEP LXIRLSDRFT DATA SEQUENCE TIAVDQRGHG LSDKPETGYE ANDYADDIAG LIRTLARGHA ILVGHSLGAR DATA SEQUENCE NSVTAAAKYP DLVRSVVAID FTPYIETEAL DALEARVNAG SQLFEDIKAV DATA SEQUENCE EAYLAGRYPN IPADAIRIRA ESGYQPVDGG LRPLASSAAX AQTARGLRSD DATA SEQUENCE LVPAYRDVTK PVLIVRGESS KLVSAAALAK TSRLRPDLPV VVVPGADHYV DATA SEQUENCE NEVSPEITLK AITNFIDA 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 11 H HA 0.000 nan 4.556 nan 0.000 0.296 11 H C 0.000 175.255 175.328 -0.121 0.000 0.993 11 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 11 H CB 0.000 29.685 29.762 -0.129 0.000 1.292 12 F N 2.464 122.476 119.950 0.102 0.000 2.379 12 F HA 0.363 4.890 4.527 -0.000 0.000 0.332 12 F C 0.685 176.505 175.800 0.032 0.000 1.096 12 F CA -0.971 57.056 58.000 0.046 0.000 1.105 12 F CB 0.827 39.844 39.000 0.027 0.000 1.189 12 F HN 0.037 nan 8.300 nan 0.000 0.515 13 I N -0.560 120.110 120.570 0.168 0.000 2.412 13 I HA 0.724 4.894 4.170 -0.000 0.000 0.296 13 I C -0.650 175.534 176.117 0.112 0.000 0.987 13 I CA -0.371 60.991 61.300 0.104 0.000 1.180 13 I CB 1.845 39.871 38.000 0.044 0.000 1.340 13 I HN 0.332 nan 8.210 nan 0.000 0.455 14 S N 5.348 121.099 115.700 0.086 0.000 2.568 14 S HA 0.836 5.306 4.470 -0.000 0.000 0.302 14 S C -0.656 173.975 174.600 0.051 0.000 1.082 14 S CA -0.912 57.330 58.200 0.070 0.000 1.009 14 S CB 1.740 64.976 63.200 0.060 0.000 1.069 14 S HN 0.881 nan 8.310 nan 0.000 0.500 15 R N 0.402 120.929 120.500 0.046 0.000 2.728 15 R HA 0.355 4.695 4.340 -0.000 0.000 0.259 15 R C -1.930 174.393 176.300 0.037 0.000 1.057 15 R CA -0.993 55.130 56.100 0.038 0.000 0.908 15 R CB 0.906 31.226 30.300 0.033 0.000 1.259 15 R HN 0.522 nan 8.270 nan 0.000 0.472 16 R N 1.750 122.270 120.500 0.034 0.000 2.234 16 R HA 0.355 4.695 4.340 -0.000 0.000 0.324 16 R C -0.409 175.909 176.300 0.030 0.000 1.054 16 R CA -0.749 55.372 56.100 0.035 0.000 0.912 16 R CB 1.598 31.918 30.300 0.032 0.000 1.030 16 R HN 0.281 nan 8.270 nan 0.000 0.455 17 V N 3.059 122.992 119.914 0.032 0.000 2.407 17 V HA 0.035 4.155 4.120 -0.000 0.000 0.278 17 V C 0.067 176.175 176.094 0.022 0.000 1.037 17 V CA -0.562 61.753 62.300 0.026 0.000 0.900 17 V CB 1.461 33.301 31.823 0.027 0.000 0.983 17 V HN 0.625 nan 8.190 nan 0.000 0.459 18 D N 4.579 124.988 120.400 0.016 0.000 2.316 18 D HA 0.228 4.868 4.640 -0.000 0.000 0.245 18 D C 0.704 177.009 176.300 0.007 0.000 1.171 18 D CA -0.291 53.716 54.000 0.011 0.000 0.856 18 D CB 1.037 41.842 40.800 0.009 0.000 1.090 18 D HN 0.590 nan 8.370 nan 0.000 0.476 19 I N 1.031 121.603 120.570 0.004 0.000 3.914 19 I HA 0.462 4.632 4.170 -0.000 0.000 0.333 19 I C 1.104 177.216 176.117 -0.009 0.000 1.449 19 I CA -0.158 61.140 61.300 -0.003 0.000 1.135 19 I CB 0.182 38.179 38.000 -0.005 0.000 1.073 19 I HN 0.508 nan 8.210 nan 0.000 0.401 20 G N 3.668 112.464 108.800 -0.007 0.000 4.890 20 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.221 20 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.221 20 G C 1.310 176.202 174.900 -0.014 0.000 1.472 20 G CA 0.333 45.428 45.100 -0.009 0.000 0.962 20 G HN 0.566 nan 8.290 nan 0.000 0.671 21 R N 1.265 121.753 120.500 -0.021 0.000 2.193 21 R HA 0.450 4.790 4.340 -0.000 0.000 0.229 21 R C 1.389 177.669 176.300 -0.035 0.000 1.110 21 R CA 1.543 57.624 56.100 -0.031 0.000 0.988 21 R CB 0.288 30.563 30.300 -0.042 0.000 0.871 21 R HN 0.973 nan 8.270 nan 0.000 0.458 22 I N -0.665 119.890 120.570 -0.025 0.000 2.809 22 I HA 0.085 4.255 4.170 -0.000 0.000 0.301 22 I C -1.773 174.343 176.117 -0.001 0.000 1.660 22 I CA -0.685 60.604 61.300 -0.018 0.000 0.950 22 I CB 2.377 40.356 38.000 -0.035 0.000 1.388 22 I HN 0.165 nan 8.210 nan 0.000 0.569 23 T N 3.625 118.185 114.554 0.010 0.000 2.823 23 T HA 0.764 5.114 4.350 -0.000 0.000 0.279 23 T C -0.968 173.754 174.700 0.036 0.000 0.998 23 T CA -0.601 61.512 62.100 0.021 0.000 0.994 23 T CB 1.349 70.229 68.868 0.020 0.000 0.960 23 T HN 0.483 nan 8.240 nan 0.000 0.448 24 L N 2.692 123.943 121.223 0.046 0.000 2.362 24 L HA 0.559 4.899 4.340 -0.000 0.000 0.271 24 L C 0.133 177.040 176.870 0.062 0.000 1.002 24 L CA -1.283 53.597 54.840 0.067 0.000 0.818 24 L CB 1.978 44.087 42.059 0.084 0.000 1.298 24 L HN 0.689 nan 8.230 nan 0.000 0.420 25 N N 1.049 119.792 118.700 0.071 0.000 2.525 25 N HA 0.548 5.288 4.740 -0.000 0.000 0.271 25 N C -1.270 174.275 175.510 0.058 0.000 1.194 25 N CA -0.088 52.997 53.050 0.059 0.000 0.964 25 N CB 1.219 39.740 38.487 0.057 0.000 1.126 25 N HN 0.343 nan 8.380 nan 0.000 0.452 26 V N 2.328 122.271 119.914 0.049 0.000 3.048 26 V HA 0.431 4.551 4.120 -0.000 0.000 0.303 26 V C -0.802 175.326 176.094 0.057 0.000 1.214 26 V CA -0.807 61.520 62.300 0.045 0.000 0.984 26 V CB 2.159 34.006 31.823 0.039 0.000 1.054 26 V HN 0.672 nan 8.190 nan 0.000 0.430 27 R N 2.333 122.871 120.500 0.063 0.000 2.343 27 R HA 0.615 4.955 4.340 -0.000 0.000 0.320 27 R C -0.650 175.772 176.300 0.204 0.000 0.956 27 R CA -0.476 55.695 56.100 0.118 0.000 0.836 27 R CB 2.193 32.510 30.300 0.029 0.000 1.151 27 R HN 0.757 nan 8.270 nan 0.000 0.450 28 E N 2.655 122.989 120.200 0.222 0.000 2.244 28 E HA 0.467 4.817 4.350 -0.000 0.000 0.266 28 E C -1.267 175.390 176.600 0.094 0.000 0.914 28 E CA -0.818 55.684 56.400 0.171 0.000 0.794 28 E CB 1.801 31.551 29.700 0.083 0.000 1.210 28 E HN 0.380 nan 8.360 nan 0.000 0.414 29 K N 1.683 122.083 120.400 -0.001 0.000 2.675 29 K HA 0.471 4.791 4.320 -0.000 0.000 0.280 29 K C -1.041 175.510 176.600 -0.083 0.000 0.993 29 K CA 0.173 56.343 56.287 -0.195 0.000 0.863 29 K CB 1.363 33.450 32.500 -0.689 0.000 1.438 29 K HN 0.802 nan 8.250 nan 0.000 0.389 30 G N 0.765 109.509 108.800 -0.093 0.000 2.710 30 G HA2 0.003 3.963 3.960 -0.000 0.000 0.668 30 G HA3 0.003 3.963 3.960 -0.000 0.000 0.668 30 G C -1.255 173.644 174.900 -0.002 0.000 1.320 30 G CA -0.321 44.765 45.100 -0.023 0.000 0.860 30 G HN 1.288 nan 8.290 nan 0.000 0.538 31 S N -0.773 114.933 115.700 0.010 0.000 2.540 31 S HA 1.094 5.564 4.470 -0.000 0.000 0.275 31 S C 0.357 174.949 174.600 -0.013 0.000 1.123 31 S CA 0.546 58.745 58.200 -0.002 0.000 0.907 31 S CB 1.815 65.002 63.200 -0.022 0.000 1.081 31 S HN 3.109 nan 8.310 nan 0.000 0.476 32 G N 1.329 110.118 108.800 -0.019 0.000 2.316 32 G HA2 0.257 4.217 3.960 -0.000 0.000 0.349 32 G HA3 0.257 4.217 3.960 -0.000 0.000 0.349 32 G C -3.495 171.394 174.900 -0.019 0.000 1.274 32 G CA -0.837 44.222 45.100 -0.068 0.000 1.018 32 G HN 0.754 nan 8.290 nan 0.000 0.486 33 P HA 0.401 nan 4.420 nan 0.000 0.267 33 P C 0.344 177.745 177.300 0.169 0.000 1.201 33 P CA -0.343 62.798 63.100 0.067 0.000 0.775 33 P CB 0.511 32.245 31.700 0.057 0.000 0.854 37 F N 2.639 122.138 119.950 -0.752 0.000 2.427 37 F HA 0.647 5.174 4.527 -0.000 0.000 0.346 37 F C -0.294 174.802 175.800 -1.174 0.000 1.120 37 F CA -0.394 56.994 58.000 -1.020 0.000 1.033 37 F CB 1.354 39.513 39.000 -1.402 0.000 1.126 37 F HN 0.059 nan 8.300 nan 0.000 0.462 38 F N 2.836 122.593 119.950 -0.322 0.000 2.449 38 F HA 0.312 4.839 4.527 -0.000 0.000 0.342 38 F C 0.646 176.595 175.800 0.249 0.000 1.127 38 F CA -1.099 56.861 58.000 -0.067 0.000 0.975 38 F CB 0.846 39.758 39.000 -0.147 0.000 1.146 38 F HN 0.497 nan 8.300 nan 0.000 0.444 39 H N 0.780 120.184 119.070 0.556 0.000 2.581 39 H HA 0.575 5.131 4.556 -0.000 0.000 0.369 39 H C 0.213 175.593 175.328 0.087 0.000 1.351 39 H CA -0.465 55.813 56.048 0.383 0.000 1.434 39 H CB 0.571 30.441 29.762 0.179 0.000 1.558 39 H HN 0.715 nan 8.280 nan 0.000 0.608 40 G N -0.109 108.754 108.800 0.104 0.000 2.580 40 G HA2 0.322 4.282 3.960 -0.000 0.000 0.278 40 G HA3 0.322 4.282 3.960 -0.000 0.000 0.278 40 G C -0.145 174.843 174.900 0.147 0.000 1.212 40 G CA -0.929 44.136 45.100 -0.059 0.000 0.939 40 G HN 0.768 nan 8.290 nan 0.000 0.513 41 I N 0.489 121.134 120.570 0.125 0.000 2.752 41 I HA 0.084 4.254 4.170 -0.000 0.000 0.289 41 I C 1.629 177.970 176.117 0.373 0.000 1.197 41 I CA 1.672 63.147 61.300 0.291 0.000 1.432 41 I CB 0.660 38.779 38.000 0.199 0.000 1.359 41 I HN 1.111 nan 8.210 nan 0.000 0.571 42 T N 0.935 115.815 114.554 0.544 0.000 6.412 42 T HA -0.218 4.132 4.350 -0.000 0.000 0.279 42 T C 0.284 175.140 174.700 0.259 0.000 2.177 42 T CA 1.093 63.383 62.100 0.316 0.000 3.599 42 T CB -1.777 67.221 68.868 0.216 0.000 1.259 42 T HN 0.718 nan 8.240 nan 0.000 1.146 43 S N 1.304 117.160 115.700 0.261 0.000 2.647 43 S HA 0.792 5.262 4.470 -0.000 0.000 0.284 43 S C -0.063 174.291 174.600 -0.409 0.000 1.134 43 S CA 0.081 58.286 58.200 0.009 0.000 1.027 43 S CB 1.156 64.397 63.200 0.068 0.000 1.180 43 S HN 1.276 nan 8.310 nan 0.000 0.521 44 N N -1.906 116.526 118.700 -0.446 0.000 2.927 44 N HA 0.276 5.016 4.740 -0.000 0.000 0.248 44 N C 0.504 175.912 175.510 -0.169 0.000 1.443 44 N CA -0.069 52.652 53.050 -0.548 0.000 0.870 44 N CB 0.841 39.182 38.487 -0.243 0.000 1.444 44 N HN 0.374 nan 8.380 nan 0.000 0.519 45 S N -0.177 115.519 115.700 -0.006 0.000 2.380 45 S HA -0.298 4.172 4.470 -0.000 0.000 0.229 45 S C 2.023 176.650 174.600 0.045 0.000 1.043 45 S CA 1.298 59.587 58.200 0.148 0.000 1.038 45 S CB -1.286 61.962 63.200 0.080 0.000 0.872 45 S HN 0.849 nan 8.310 nan 0.000 0.456 46 A N 1.025 123.803 122.820 -0.070 0.000 2.093 46 A HA -0.031 4.289 4.320 -0.000 0.000 0.222 46 A C 2.350 179.829 177.584 -0.174 0.000 1.162 46 A CA 1.584 53.534 52.037 -0.145 0.000 0.655 46 A CB -1.226 17.703 19.000 -0.118 0.000 0.805 46 A HN 0.538 nan 8.150 nan 0.000 0.461 47 V N -1.608 118.196 119.914 -0.183 0.000 2.720 47 V HA -0.203 3.917 4.120 -0.000 0.000 0.256 47 V C 1.955 177.818 176.094 -0.386 0.000 1.082 47 V CA 1.911 64.029 62.300 -0.303 0.000 1.101 47 V CB -0.670 30.922 31.823 -0.385 0.000 0.693 47 V HN 0.658 nan 8.190 nan 0.000 0.479 48 F N -0.422 119.413 119.950 -0.191 0.000 2.698 48 F HA 0.092 4.619 4.527 -0.000 0.000 0.295 48 F C 2.145 177.705 175.800 -0.400 0.000 1.124 48 F CA 0.423 58.249 58.000 -0.290 0.000 1.426 48 F CB -0.157 38.616 39.000 -0.378 0.000 1.120 48 F HN 0.145 nan 8.300 nan 0.000 0.583 49 E N 0.760 120.779 120.200 -0.302 0.000 2.169 49 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 49 E C -0.673 175.825 176.600 -0.171 0.000 1.016 49 E CA 1.692 57.793 56.400 -0.499 0.000 0.817 49 E CB -1.272 28.011 29.700 -0.695 0.000 0.736 49 E HN 0.350 nan 8.360 nan 0.000 0.462 50 P HA -0.093 nan 4.420 nan 0.000 0.219 50 P C 0.514 177.806 177.300 -0.013 0.000 1.150 50 P CA 0.622 63.698 63.100 -0.040 0.000 0.814 50 P CB 0.123 31.788 31.700 -0.059 0.000 0.787 54 R N 1.035 121.588 120.500 0.090 0.000 2.280 54 R HA 0.344 4.684 4.340 -0.000 0.000 0.195 54 R C 1.408 177.774 176.300 0.110 0.000 0.935 54 R CA 0.748 56.898 56.100 0.083 0.000 1.033 54 R CB 0.336 30.677 30.300 0.069 0.000 0.964 54 R HN 0.355 nan 8.270 nan 0.000 0.489 55 L N 0.378 121.680 121.223 0.132 0.000 2.966 55 L HA 0.142 4.482 4.340 -0.000 0.000 0.262 55 L C 1.547 178.575 176.870 0.263 0.000 1.165 55 L CA 0.125 55.086 54.840 0.202 0.000 0.978 55 L CB 0.449 42.581 42.059 0.122 0.000 1.337 55 L HN 0.009 nan 8.230 nan 0.000 0.563 56 S N -0.847 114.951 115.700 0.164 0.000 2.515 56 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 56 S C 1.453 176.107 174.600 0.090 0.000 0.987 56 S CA 0.926 59.197 58.200 0.119 0.000 0.936 56 S CB -0.288 62.916 63.200 0.008 0.000 0.766 56 S HN 0.552 nan 8.310 nan 0.000 0.528 57 D N 1.390 121.848 120.400 0.097 0.000 2.289 57 D HA -0.029 4.611 4.640 -0.000 0.000 0.207 57 D C 1.763 178.086 176.300 0.039 0.000 0.966 57 D CA 0.549 54.581 54.000 0.054 0.000 0.868 57 D CB -0.261 40.568 40.800 0.049 0.000 0.943 57 D HN 0.472 nan 8.370 nan 0.000 0.514 58 R N -1.740 118.812 120.500 0.087 0.000 2.342 58 R HA 0.286 4.626 4.340 -0.000 0.000 0.204 58 R C -0.168 175.957 176.300 -0.292 0.000 0.882 58 R CA -0.025 56.022 56.100 -0.088 0.000 1.041 58 R CB 0.581 30.841 30.300 -0.067 0.000 1.188 58 R HN 0.040 nan 8.270 nan 0.000 0.598 59 F N -0.555 119.418 119.950 0.039 0.000 2.618 59 F HA 0.373 4.900 4.527 -0.000 0.000 0.332 59 F C 0.273 176.102 175.800 0.049 0.000 1.061 59 F CA -0.984 57.044 58.000 0.047 0.000 0.974 59 F CB 1.710 40.753 39.000 0.071 0.000 1.310 59 F HN -0.387 nan 8.300 nan 0.000 0.491 60 T N 0.854 115.561 114.554 0.256 0.000 3.016 60 T HA 0.272 4.622 4.350 -0.000 0.000 0.335 60 T C -0.187 174.636 174.700 0.205 0.000 1.176 60 T CA -0.596 61.602 62.100 0.162 0.000 0.987 60 T CB -0.386 68.543 68.868 0.102 0.000 1.073 60 T HN 0.639 nan 8.240 nan 0.000 0.547 61 T N 2.154 116.845 114.554 0.227 0.000 2.780 61 T HA 0.670 5.020 4.350 -0.000 0.000 0.294 61 T C -0.065 174.779 174.700 0.240 0.000 0.949 61 T CA -0.665 61.617 62.100 0.304 0.000 1.074 61 T CB 0.226 69.270 68.868 0.295 0.000 0.910 61 T HN 0.437 nan 8.240 nan 0.000 0.501 62 I N 2.489 123.205 120.570 0.244 0.000 2.500 62 I HA 0.504 4.674 4.170 -0.000 0.000 0.286 62 I C 0.034 176.194 176.117 0.072 0.000 1.063 62 I CA -1.245 60.135 61.300 0.134 0.000 1.062 62 I CB 1.777 39.817 38.000 0.066 0.000 1.223 62 I HN 0.880 nan 8.210 nan 0.000 0.435 63 A N 6.726 129.553 122.820 0.011 0.000 2.301 63 A HA 0.741 5.061 4.320 -0.000 0.000 0.298 63 A C -0.528 177.017 177.584 -0.066 0.000 1.185 63 A CA -0.392 51.605 52.037 -0.068 0.000 0.830 63 A CB 0.898 19.872 19.000 -0.043 0.000 1.112 63 A HN 0.442 nan 8.150 nan 0.000 0.508 64 V N 3.273 123.095 119.914 -0.153 0.000 2.384 64 V HA 0.230 4.350 4.120 -0.000 0.000 0.287 64 V C -0.732 175.456 176.094 0.157 0.000 1.020 64 V CA -0.818 61.444 62.300 -0.062 0.000 0.850 64 V CB 1.523 33.214 31.823 -0.221 0.000 0.987 64 V HN 0.847 nan 8.190 nan 0.000 0.436 65 D N 4.185 124.690 120.400 0.175 0.000 2.339 65 D HA 0.274 4.914 4.640 -0.000 0.000 0.256 65 D C 0.291 176.798 176.300 0.345 0.000 1.214 65 D CA 0.217 54.371 54.000 0.256 0.000 0.877 65 D CB 0.876 41.761 40.800 0.142 0.000 1.111 65 D HN 0.562 nan 8.370 nan 0.000 0.478 66 Q N 1.336 121.463 119.800 0.546 0.000 2.317 66 Q HA 0.237 4.577 4.340 -0.000 0.000 0.229 66 Q C 0.444 176.731 176.000 0.477 0.000 0.984 66 Q CA -0.842 55.223 55.803 0.436 0.000 0.911 66 Q CB 1.149 30.122 28.738 0.392 0.000 1.217 66 Q HN 0.380 nan 8.270 nan 0.000 0.501 67 R N 0.177 120.868 120.500 0.319 0.000 2.500 67 R HA -0.007 4.333 4.340 -0.000 0.000 0.281 67 R C 0.581 177.188 176.300 0.512 0.000 0.953 67 R CA 0.827 57.073 56.100 0.242 0.000 1.108 67 R CB -0.576 29.675 30.300 -0.081 0.000 0.901 67 R HN 0.948 nan 8.270 nan 0.000 0.410 68 G N 1.144 110.168 108.800 0.374 0.000 2.225 68 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 68 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 68 G C -0.030 174.872 174.900 0.004 0.000 0.988 68 G CA 0.403 45.634 45.100 0.217 0.000 0.625 68 G HN 0.871 nan 8.290 nan 0.000 0.527 69 H N -0.135 119.045 119.070 0.184 0.000 2.651 69 H HA 0.502 5.058 4.556 -0.000 0.000 0.353 69 H C 1.357 176.707 175.328 0.037 0.000 1.178 69 H CA -0.388 55.719 56.048 0.098 0.000 1.224 69 H CB 1.221 31.063 29.762 0.134 0.000 1.702 69 H HN 0.917 nan 8.280 nan 0.000 0.550 70 G N 0.491 109.344 108.800 0.088 0.000 2.684 70 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.332 70 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.332 70 G C 0.552 175.475 174.900 0.037 0.000 1.306 70 G CA 0.817 45.933 45.100 0.026 0.000 1.002 70 G HN 0.560 nan 8.290 nan 0.000 0.545 71 L N 1.464 122.713 121.223 0.045 0.000 2.791 71 L HA 0.338 4.678 4.340 -0.000 0.000 0.239 71 L C 0.945 177.850 176.870 0.058 0.000 1.203 71 L CA -0.202 54.664 54.840 0.043 0.000 1.002 71 L CB 0.082 42.161 42.059 0.034 0.000 1.295 71 L HN 0.273 nan 8.230 nan 0.000 0.504 72 S N -1.018 114.733 115.700 0.085 0.000 2.707 72 S HA 0.261 4.731 4.470 -0.000 0.000 0.276 72 S C -0.092 174.557 174.600 0.082 0.000 1.179 72 S CA -0.774 57.482 58.200 0.094 0.000 0.992 72 S CB 1.220 64.504 63.200 0.141 0.000 1.030 72 S HN 0.141 nan 8.310 nan 0.000 0.554 73 D N 1.465 121.907 120.400 0.070 0.000 2.382 73 D HA 0.164 4.804 4.640 -0.000 0.000 0.240 73 D C -0.252 176.099 176.300 0.084 0.000 1.146 73 D CA 0.484 54.518 54.000 0.057 0.000 0.897 73 D CB 0.427 41.247 40.800 0.033 0.000 1.197 73 D HN 0.344 nan 8.370 nan 0.000 0.432 74 K N 2.050 122.499 120.400 0.081 0.000 2.842 74 K HA 0.241 4.561 4.320 -0.000 0.000 0.176 74 K C -2.166 174.514 176.600 0.134 0.000 1.080 74 K CA -1.184 55.180 56.287 0.129 0.000 0.954 74 K CB 1.478 34.027 32.500 0.081 0.000 1.203 74 K HN 0.297 nan 8.250 nan 0.000 0.611 75 P HA -0.106 nan 4.420 nan 0.000 0.270 75 P C 0.422 177.814 177.300 0.154 0.000 1.221 75 P CA 0.186 63.328 63.100 0.070 0.000 0.788 75 P CB 0.962 32.637 31.700 -0.041 0.000 0.904 76 E N -0.727 119.531 120.200 0.098 0.000 2.274 76 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 76 E C 0.430 177.138 176.600 0.180 0.000 0.996 76 E CA 0.718 57.186 56.400 0.113 0.000 0.840 76 E CB 0.275 30.010 29.700 0.059 0.000 0.772 76 E HN 0.556 nan 8.360 nan 0.000 0.491 77 T N -2.419 112.230 114.554 0.159 0.000 2.739 77 T HA 0.502 4.852 4.350 -0.000 0.000 0.303 77 T C -1.205 173.443 174.700 -0.086 0.000 1.389 77 T CA 0.015 62.217 62.100 0.170 0.000 1.001 77 T CB 1.497 70.419 68.868 0.089 0.000 1.436 77 T HN 0.339 nan 8.240 nan 0.000 0.500 78 G N 1.637 110.395 108.800 -0.070 0.000 3.026 78 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.252 78 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.252 78 G C -0.631 173.919 174.900 -0.583 0.000 1.070 78 G CA 0.050 44.992 45.100 -0.262 0.000 1.183 78 G HN 0.693 nan 8.290 nan 0.000 0.571 79 Y N 0.054 120.340 120.300 -0.023 0.000 2.666 79 Y HA 0.339 4.889 4.550 -0.000 0.000 0.264 79 Y C 0.832 176.849 175.900 0.194 0.000 1.054 79 Y CA -0.759 57.350 58.100 0.015 0.000 1.121 79 Y CB 0.589 39.120 38.460 0.119 0.000 1.190 79 Y HN 0.350 nan 8.280 nan 0.000 0.587 80 E N 0.099 120.406 120.200 0.178 0.000 2.312 80 E HA 0.399 4.749 4.350 -0.000 0.000 0.259 80 E C 1.124 177.856 176.600 0.219 0.000 1.122 80 E CA 0.311 56.817 56.400 0.177 0.000 0.922 80 E CB 1.203 30.956 29.700 0.089 0.000 1.109 80 E HN 0.313 nan 8.360 nan 0.000 0.442 81 A N 1.983 124.889 122.820 0.143 0.000 1.892 81 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 81 A C 1.788 179.434 177.584 0.103 0.000 1.188 81 A CA 2.336 54.434 52.037 0.103 0.000 0.631 81 A CB -0.850 18.172 19.000 0.037 0.000 0.822 81 A HN 0.738 nan 8.150 nan 0.000 0.447 82 N N -0.389 118.352 118.700 0.069 0.000 2.149 82 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 82 N C 1.168 176.701 175.510 0.038 0.000 1.019 82 N CA 1.170 54.252 53.050 0.053 0.000 0.857 82 N CB -0.191 38.316 38.487 0.033 0.000 0.997 82 N HN 0.496 nan 8.380 nan 0.000 0.426 83 D N 0.173 120.576 120.400 0.005 0.000 2.097 83 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 83 D C 1.566 177.792 176.300 -0.123 0.000 0.989 83 D CA 1.219 55.157 54.000 -0.104 0.000 0.827 83 D CB -0.289 40.375 40.800 -0.227 0.000 0.966 83 D HN 0.379 nan 8.370 nan 0.000 0.456 84 Y N 1.378 121.646 120.300 -0.054 0.000 2.242 84 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 84 Y C 2.541 178.380 175.900 -0.102 0.000 1.137 84 Y CA 1.011 59.072 58.100 -0.064 0.000 1.181 84 Y CB -0.224 38.193 38.460 -0.071 0.000 0.989 84 Y HN -0.070 nan 8.280 nan 0.000 0.527 85 A N 0.075 122.938 122.820 0.072 0.000 1.873 85 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 85 A C 1.815 179.396 177.584 -0.004 0.000 1.186 85 A CA 1.917 53.964 52.037 0.017 0.000 0.616 85 A CB -0.634 18.410 19.000 0.075 0.000 0.823 85 A HN 0.323 nan 8.150 nan 0.000 0.442 86 D N 0.269 120.685 120.400 0.027 0.000 2.218 86 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 86 D C 1.150 177.384 176.300 -0.111 0.000 0.976 86 D CA 1.271 55.256 54.000 -0.024 0.000 0.853 86 D CB -0.391 40.428 40.800 0.032 0.000 0.939 86 D HN 0.376 nan 8.370 nan 0.000 0.481 87 D N 0.283 120.639 120.400 -0.074 0.000 2.144 87 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 87 D C 2.259 178.533 176.300 -0.044 0.000 0.984 87 D CA 0.313 54.282 54.000 -0.051 0.000 0.834 87 D CB -0.165 40.625 40.800 -0.018 0.000 0.955 87 D HN 0.255 nan 8.370 nan 0.000 0.465 88 I N 0.860 121.384 120.570 -0.078 0.000 2.179 88 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 88 I C 2.393 178.419 176.117 -0.152 0.000 1.088 88 I CA 1.015 62.267 61.300 -0.079 0.000 1.357 88 I CB -0.256 37.605 38.000 -0.232 0.000 1.051 88 I HN -0.049 nan 8.210 nan 0.000 0.409 89 A N 1.084 123.688 122.820 -0.361 0.000 1.841 89 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 89 A C 2.450 179.865 177.584 -0.281 0.000 1.199 89 A CA 2.068 53.771 52.037 -0.557 0.000 0.621 89 A CB -1.628 16.568 19.000 -1.341 0.000 0.835 89 A HN 0.453 nan 8.150 nan 0.000 0.445 90 G N -0.667 108.004 108.800 -0.215 0.000 2.485 90 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.221 90 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.221 90 G C 1.431 176.297 174.900 -0.056 0.000 1.115 90 G CA 1.089 46.125 45.100 -0.106 0.000 0.751 90 G HN 0.429 nan 8.290 nan 0.000 0.567 91 L N 0.194 121.394 121.223 -0.038 0.000 2.162 91 L HA 0.211 4.551 4.340 -0.000 0.000 0.205 91 L C 2.640 179.515 176.870 0.008 0.000 1.086 91 L CA 1.039 55.884 54.840 0.009 0.000 0.778 91 L CB -0.467 41.628 42.059 0.061 0.000 0.928 91 L HN 0.231 nan 8.230 nan 0.000 0.446 92 I N -0.077 120.487 120.570 -0.010 0.000 2.252 92 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 92 I C 2.762 178.878 176.117 -0.002 0.000 1.102 92 I CA 0.943 62.244 61.300 0.003 0.000 1.385 92 I CB -0.184 37.810 38.000 -0.010 0.000 1.064 92 I HN 0.271 nan 8.210 nan 0.000 0.414 93 R N 0.120 120.605 120.500 -0.025 0.000 2.070 93 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 93 R C 2.333 178.630 176.300 -0.004 0.000 1.138 93 R CA 2.073 58.165 56.100 -0.015 0.000 0.936 93 R CB -0.917 29.367 30.300 -0.026 0.000 0.839 93 R HN 0.290 nan 8.270 nan 0.000 0.429 94 T N 2.093 116.643 114.554 -0.006 0.000 2.653 94 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 94 T C 1.896 176.601 174.700 0.008 0.000 1.035 94 T CA 1.319 63.420 62.100 0.001 0.000 1.154 94 T CB -0.248 68.622 68.868 0.002 0.000 0.862 94 T HN 0.149 nan 8.240 nan 0.000 0.441 95 L N 0.632 121.863 121.223 0.013 0.000 2.191 95 L HA 0.032 4.372 4.340 -0.000 0.000 0.212 95 L C 1.650 178.531 176.870 0.019 0.000 1.103 95 L CA 0.510 55.361 54.840 0.020 0.000 0.769 95 L CB -0.824 41.251 42.059 0.027 0.000 0.908 95 L HN 0.363 nan 8.230 nan 0.000 0.438 96 A N 0.543 123.372 122.820 0.016 0.000 2.466 96 A HA -0.223 4.097 4.320 -0.000 0.000 0.295 96 A C 1.016 178.611 177.584 0.019 0.000 1.465 96 A CA 0.714 52.760 52.037 0.015 0.000 0.744 96 A CB -1.042 17.964 19.000 0.009 0.000 1.098 96 A HN 0.470 nan 8.150 nan 0.000 0.402 97 R N -0.433 120.085 120.500 0.031 0.000 2.508 97 R HA 0.426 4.766 4.340 -0.000 0.000 0.300 97 R C 1.057 177.389 176.300 0.054 0.000 0.970 97 R CA 0.861 56.984 56.100 0.038 0.000 1.102 97 R CB -0.207 30.121 30.300 0.047 0.000 1.246 97 R HN 2.199 nan 8.270 nan 0.000 0.539 98 G N 1.468 110.299 108.800 0.051 0.000 2.655 98 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.680 98 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.680 98 G C -0.358 174.636 174.900 0.157 0.000 1.302 98 G CA -0.358 44.780 45.100 0.064 0.000 0.872 98 G HN 0.621 nan 8.290 nan 0.000 0.540 99 H N -0.586 118.492 119.070 0.014 0.000 2.929 99 H HA 0.542 5.098 4.556 -0.000 0.000 0.358 99 H C 0.478 175.820 175.328 0.024 0.000 1.111 99 H CA -0.166 55.892 56.048 0.017 0.000 1.409 99 H CB 0.727 30.499 29.762 0.016 0.000 1.373 99 H HN 1.556 nan 8.280 nan 0.000 0.610 100 A N 3.388 126.230 122.820 0.037 0.000 2.413 100 A HA 0.494 4.814 4.320 -0.000 0.000 0.307 100 A C -0.356 177.160 177.584 -0.113 0.000 1.087 100 A CA -1.032 50.985 52.037 -0.034 0.000 0.750 100 A CB 1.185 20.198 19.000 0.022 0.000 1.296 100 A HN 0.733 nan 8.150 nan 0.000 0.423 101 I N 1.304 121.805 120.570 -0.115 0.000 2.441 101 I HA 0.162 4.332 4.170 -0.000 0.000 0.287 101 I C -0.926 175.105 176.117 -0.144 0.000 1.049 101 I CA -0.350 60.868 61.300 -0.137 0.000 1.381 101 I CB 0.967 38.878 38.000 -0.150 0.000 1.409 101 I HN 0.344 nan 8.210 nan 0.000 0.523 102 L N 7.944 129.107 121.223 -0.100 0.000 2.276 102 L HA 0.370 4.710 4.340 -0.000 0.000 0.286 102 L C -0.220 176.579 176.870 -0.118 0.000 1.024 102 L CA -0.237 54.571 54.840 -0.054 0.000 0.826 102 L CB 1.393 43.436 42.059 -0.028 0.000 1.211 102 L HN 0.313 nan 8.230 nan 0.000 0.422 103 V N 3.852 123.613 119.914 -0.256 0.000 2.304 103 V HA 0.942 5.062 4.120 -0.000 0.000 0.278 103 V C -0.004 176.025 176.094 -0.109 0.000 1.018 103 V CA 0.028 62.168 62.300 -0.267 0.000 0.814 103 V CB 0.909 32.400 31.823 -0.554 0.000 1.021 103 V HN 0.724 nan 8.190 nan 0.000 0.440 104 G N 4.349 113.193 108.800 0.073 0.000 2.533 104 G HA2 0.518 4.478 3.960 -0.000 0.000 0.304 104 G HA3 0.518 4.478 3.960 -0.000 0.000 0.304 104 G C -1.572 173.505 174.900 0.295 0.000 1.263 104 G CA -0.711 44.519 45.100 0.217 0.000 0.964 104 G HN 0.964 nan 8.290 nan 0.000 0.479 105 H N 1.053 120.279 119.070 0.260 0.000 2.539 105 H HA 0.485 5.041 4.556 -0.000 0.000 0.332 105 H C 0.791 176.173 175.328 0.091 0.000 1.031 105 H CA 0.176 56.323 56.048 0.165 0.000 1.206 105 H CB 1.362 31.232 29.762 0.180 0.000 1.446 105 H HN 0.741 nan 8.280 nan 0.000 0.496 106 S N 2.758 118.516 115.700 0.097 0.000 4.150 106 S HA -0.352 4.118 4.470 -0.000 0.000 0.575 106 S C 1.535 176.025 174.600 -0.183 0.000 1.878 106 S CA 1.634 59.900 58.200 0.109 0.000 4.245 106 S CB -1.278 61.855 63.200 -0.113 0.000 0.231 106 S HN 0.698 nan 8.310 nan 0.000 0.469 107 L N 2.794 123.842 121.223 -0.291 0.000 2.043 107 L HA 0.063 4.403 4.340 -0.000 0.000 0.212 107 L C 2.354 178.941 176.870 -0.472 0.000 1.075 107 L CA 3.261 57.802 54.840 -0.500 0.000 0.752 107 L CB -1.345 40.476 42.059 -0.398 0.000 0.891 107 L HN 0.678 nan 8.230 nan 0.000 0.432 108 G N -1.242 107.389 108.800 -0.282 0.000 2.418 108 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 108 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 108 G C 1.613 176.413 174.900 -0.167 0.000 1.158 108 G CA 0.883 45.883 45.100 -0.166 0.000 0.771 108 G HN 0.695 nan 8.290 nan 0.000 0.545 109 A N 0.604 123.384 122.820 -0.067 0.000 1.908 109 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 109 A C 2.391 179.920 177.584 -0.093 0.000 1.181 109 A CA 1.939 53.969 52.037 -0.010 0.000 0.627 109 A CB -0.451 18.635 19.000 0.143 0.000 0.818 109 A HN 0.261 nan 8.150 nan 0.000 0.445 110 R N 0.355 120.698 120.500 -0.260 0.000 2.081 110 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 110 R C 1.553 177.699 176.300 -0.255 0.000 1.131 110 R CA 1.925 57.828 56.100 -0.327 0.000 0.960 110 R CB -0.770 28.997 30.300 -0.888 0.000 0.856 110 R HN 0.591 nan 8.270 nan 0.000 0.436 111 N N 0.177 118.677 118.700 -0.334 0.000 2.142 111 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 111 N C 1.849 177.176 175.510 -0.306 0.000 1.023 111 N CA 1.452 54.320 53.050 -0.303 0.000 0.852 111 N CB -0.376 37.881 38.487 -0.384 0.000 0.998 111 N HN 0.107 nan 8.380 nan 0.000 0.424 112 S N 0.797 116.278 115.700 -0.365 0.000 2.351 112 S HA -0.072 4.398 4.470 -0.000 0.000 0.220 112 S C 2.307 176.793 174.600 -0.191 0.000 1.035 112 S CA 1.066 59.073 58.200 -0.321 0.000 1.031 112 S CB -0.482 62.561 63.200 -0.260 0.000 0.928 112 S HN 0.071 nan 8.310 nan 0.000 0.433 113 V N 1.835 121.647 119.914 -0.170 0.000 2.324 113 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 113 V C 2.506 178.520 176.094 -0.134 0.000 1.060 113 V CA 2.177 64.359 62.300 -0.197 0.000 1.042 113 V CB -1.403 30.225 31.823 -0.326 0.000 0.650 113 V HN 0.527 nan 8.190 nan 0.000 0.450 114 T N 0.165 114.663 114.554 -0.094 0.000 2.788 114 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 114 T C 2.005 176.696 174.700 -0.014 0.000 1.044 114 T CA 1.535 63.607 62.100 -0.046 0.000 1.139 114 T CB -0.343 68.505 68.868 -0.034 0.000 0.867 114 T HN 0.595 nan 8.240 nan 0.000 0.454 115 A N 1.107 123.913 122.820 -0.023 0.000 1.968 115 A HA 0.308 4.628 4.320 -0.000 0.000 0.217 115 A C 2.556 180.211 177.584 0.118 0.000 1.169 115 A CA 1.496 53.585 52.037 0.087 0.000 0.638 115 A CB -0.801 18.173 19.000 -0.043 0.000 0.812 115 A HN 0.487 nan 8.150 nan 0.000 0.446 116 A N -0.361 122.462 122.820 0.004 0.000 1.968 116 A HA 0.317 4.637 4.320 -0.000 0.000 0.217 116 A C 2.271 179.846 177.584 -0.015 0.000 1.169 116 A CA 1.518 53.555 52.037 -0.001 0.000 0.638 116 A CB -0.624 18.346 19.000 -0.050 0.000 0.812 116 A HN 0.960 nan 8.150 nan 0.000 0.446 117 A N -0.970 121.825 122.820 -0.041 0.000 2.169 117 A HA 0.092 4.412 4.320 -0.000 0.000 0.212 117 A C 1.923 179.456 177.584 -0.085 0.000 1.153 117 A CA 1.487 53.491 52.037 -0.055 0.000 0.756 117 A CB -0.182 18.785 19.000 -0.055 0.000 0.813 117 A HN 0.498 nan 8.150 nan 0.000 0.471 118 K N -2.030 118.303 120.400 -0.112 0.000 2.399 118 K HA 0.152 4.472 4.320 -0.000 0.000 0.196 118 K C -0.716 175.562 176.600 -0.537 0.000 1.117 118 K CA 0.226 56.314 56.287 -0.332 0.000 0.965 118 K CB 0.432 32.688 32.500 -0.408 0.000 0.983 118 K HN 0.409 nan 8.250 nan 0.000 0.531 119 Y N 1.065 121.351 120.300 -0.025 0.000 2.470 119 Y HA 0.283 4.833 4.550 -0.000 0.000 0.352 119 Y C -2.090 173.806 175.900 -0.006 0.000 0.967 119 Y CA -2.089 56.002 58.100 -0.014 0.000 1.121 119 Y CB 1.252 39.704 38.460 -0.013 0.000 1.149 119 Y HN 0.077 nan 8.280 nan 0.000 0.641 120 P HA -0.178 nan 4.420 nan 0.000 0.220 120 P C 0.411 177.762 177.300 0.086 0.000 1.144 120 P CA 1.565 64.701 63.100 0.060 0.000 0.800 120 P CB 0.568 32.282 31.700 0.022 0.000 0.772 121 D N -0.909 119.549 120.400 0.098 0.000 2.347 121 D HA 0.052 4.692 4.640 -0.000 0.000 0.213 121 D C 1.990 178.364 176.300 0.124 0.000 0.985 121 D CA 0.536 54.593 54.000 0.095 0.000 0.879 121 D CB -0.178 40.663 40.800 0.069 0.000 0.919 121 D HN 0.270 nan 8.370 nan 0.000 0.526 122 L N -0.185 121.121 121.223 0.139 0.000 2.408 122 L HA 0.138 4.478 4.340 -0.000 0.000 0.215 122 L C 0.805 177.746 176.870 0.118 0.000 1.081 122 L CA 0.143 55.055 54.840 0.120 0.000 0.840 122 L CB 0.682 42.782 42.059 0.069 0.000 1.002 122 L HN -0.141 nan 8.230 nan 0.000 0.468 123 V N 0.348 120.317 119.914 0.090 0.000 2.384 123 V HA 0.220 4.340 4.120 -0.000 0.000 0.287 123 V C 1.064 177.138 176.094 -0.033 0.000 1.020 123 V CA -0.486 61.824 62.300 0.015 0.000 0.850 123 V CB 1.738 33.561 31.823 -0.001 0.000 0.987 123 V HN 0.295 nan 8.190 nan 0.000 0.436 124 R N 4.703 125.065 120.500 -0.230 0.000 2.066 124 R HA 0.080 4.420 4.340 -0.000 0.000 0.232 124 R C 0.503 176.710 176.300 -0.155 0.000 1.131 124 R CA 1.495 57.383 56.100 -0.354 0.000 0.955 124 R CB 0.133 29.939 30.300 -0.823 0.000 0.851 124 R HN 0.926 nan 8.270 nan 0.000 0.432 125 S N -1.942 113.688 115.700 -0.116 0.000 2.615 125 S HA 0.515 4.985 4.470 -0.000 0.000 0.268 125 S C -1.191 173.429 174.600 0.033 0.000 1.146 125 S CA -1.094 57.096 58.200 -0.018 0.000 0.818 125 S CB 2.219 65.380 63.200 -0.065 0.000 1.111 125 S HN -0.084 nan 8.310 nan 0.000 0.465 126 V N 0.845 120.833 119.914 0.123 0.000 2.760 126 V HA 0.620 4.740 4.120 -0.000 0.000 0.309 126 V C -0.983 175.131 176.094 0.034 0.000 1.077 126 V CA -0.699 61.626 62.300 0.041 0.000 0.910 126 V CB 1.981 33.777 31.823 -0.045 0.000 1.008 126 V HN 0.855 nan 8.190 nan 0.000 0.424 127 V N 3.708 123.604 119.914 -0.030 0.000 2.293 127 V HA 0.599 4.719 4.120 -0.000 0.000 0.275 127 V C 0.548 176.610 176.094 -0.052 0.000 1.021 127 V CA -0.432 61.806 62.300 -0.105 0.000 0.815 127 V CB 1.377 33.153 31.823 -0.078 0.000 1.025 127 V HN 0.986 nan 8.190 nan 0.000 0.448 128 A N 7.189 129.983 122.820 -0.043 0.000 2.391 128 A HA 0.656 4.976 4.320 -0.000 0.000 0.316 128 A C -0.081 177.556 177.584 0.088 0.000 1.381 128 A CA -0.280 51.788 52.037 0.051 0.000 0.998 128 A CB -0.253 18.812 19.000 0.108 0.000 1.147 128 A HN 0.792 nan 8.150 nan 0.000 0.545 129 I N 2.036 122.677 120.570 0.119 0.000 2.301 129 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 129 I C -0.032 176.205 176.117 0.199 0.000 1.046 129 I CA -0.221 61.149 61.300 0.116 0.000 1.282 129 I CB 0.363 38.414 38.000 0.086 0.000 1.409 129 I HN 0.761 nan 8.210 nan 0.000 0.484 130 D N 5.234 125.722 120.400 0.145 0.000 2.812 130 D HA -0.266 4.374 4.640 -0.000 0.000 0.237 130 D C -1.179 175.296 176.300 0.290 0.000 1.162 130 D CA 1.173 55.275 54.000 0.171 0.000 0.740 130 D CB -0.582 40.284 40.800 0.110 0.000 1.000 130 D HN 0.399 nan 8.370 nan 0.000 0.416 131 F N 0.290 120.302 119.950 0.102 0.000 3.127 131 F HA 0.308 4.835 4.527 -0.000 0.000 0.356 131 F C -0.298 175.526 175.800 0.040 0.000 1.208 131 F CA 0.256 58.301 58.000 0.075 0.000 1.250 131 F CB 0.522 39.569 39.000 0.078 0.000 1.581 131 F HN 0.008 nan 8.300 nan 0.000 0.691 132 T N 2.793 117.234 114.554 -0.188 0.000 2.831 132 T HA 0.842 5.192 4.350 -0.000 0.000 0.287 132 T C -3.155 171.314 174.700 -0.384 0.000 1.070 132 T CA -2.475 59.415 62.100 -0.350 0.000 1.010 132 T CB 2.704 71.374 68.868 -0.329 0.000 1.264 132 T HN 0.166 nan 8.240 nan 0.000 0.532 133 P HA 0.427 nan 4.420 nan 0.000 0.282 133 P C -0.669 176.462 177.300 -0.282 0.000 1.287 133 P CA -0.259 62.578 63.100 -0.439 0.000 0.792 133 P CB -0.154 31.147 31.700 -0.664 0.000 1.163 134 Y N -3.946 116.268 120.300 -0.143 0.000 4.841 134 Y HA -0.205 4.345 4.550 -0.000 0.000 0.242 134 Y C 0.402 176.217 175.900 -0.141 0.000 1.002 134 Y CA -0.331 57.695 58.100 -0.122 0.000 2.011 134 Y CB -2.576 35.813 38.460 -0.117 0.000 1.554 134 Y HN 0.212 nan 8.280 nan 0.000 0.618 135 I N 3.659 124.172 120.570 -0.095 0.000 2.598 135 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 135 I C 1.034 177.105 176.117 -0.077 0.000 1.140 135 I CA -0.017 61.197 61.300 -0.144 0.000 1.420 135 I CB 0.329 38.154 38.000 -0.292 0.000 1.387 135 I HN 0.102 nan 8.210 nan 0.000 0.553 136 E N 4.883 125.049 120.200 -0.056 0.000 2.418 136 E HA 0.018 4.368 4.350 -0.000 0.000 0.261 136 E C 0.604 177.181 176.600 -0.037 0.000 1.070 136 E CA -0.226 56.154 56.400 -0.033 0.000 0.931 136 E CB 0.282 29.964 29.700 -0.029 0.000 0.954 136 E HN 0.561 nan 8.360 nan 0.000 0.439 137 T N 2.307 116.848 114.554 -0.021 0.000 2.759 137 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 137 T C 1.255 175.944 174.700 -0.018 0.000 1.042 137 T CA 1.947 64.037 62.100 -0.015 0.000 1.140 137 T CB -0.096 68.769 68.868 -0.006 0.000 0.864 137 T HN 0.456 nan 8.240 nan 0.000 0.455 138 E N 1.546 121.734 120.200 -0.021 0.000 2.085 138 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 138 E C 2.387 178.969 176.600 -0.030 0.000 0.994 138 E CA 1.236 57.623 56.400 -0.021 0.000 0.801 138 E CB -0.622 29.065 29.700 -0.021 0.000 0.743 138 E HN 0.536 nan 8.360 nan 0.000 0.453 139 A N 0.278 123.071 122.820 -0.046 0.000 1.969 139 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 139 A C 2.169 179.717 177.584 -0.060 0.000 1.169 139 A CA 0.967 52.964 52.037 -0.066 0.000 0.635 139 A CB -0.516 18.426 19.000 -0.098 0.000 0.810 139 A HN 0.203 nan 8.150 nan 0.000 0.445 140 L N -0.662 120.534 121.223 -0.045 0.000 2.156 140 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 140 L C 1.862 178.732 176.870 -0.000 0.000 1.095 140 L CA 1.040 55.870 54.840 -0.017 0.000 0.770 140 L CB -0.447 41.611 42.059 -0.003 0.000 0.914 140 L HN 0.281 nan 8.230 nan 0.000 0.439 141 D N 0.293 120.690 120.400 -0.004 0.000 2.144 141 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 141 D C 2.218 178.520 176.300 0.002 0.000 0.978 141 D CA 1.426 55.428 54.000 0.003 0.000 0.833 141 D CB 0.072 40.872 40.800 -0.000 0.000 0.961 141 D HN 0.289 nan 8.370 nan 0.000 0.470 142 A N 0.752 123.568 122.820 -0.008 0.000 1.969 142 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 142 A C 2.217 179.801 177.584 -0.000 0.000 1.169 142 A CA 0.678 52.710 52.037 -0.008 0.000 0.635 142 A CB -0.569 18.419 19.000 -0.020 0.000 0.810 142 A HN 0.285 nan 8.150 nan 0.000 0.445 143 L N -0.816 120.406 121.223 -0.002 0.000 2.095 143 L HA -0.077 4.263 4.340 -0.000 0.000 0.204 143 L C 2.418 179.314 176.870 0.043 0.000 1.080 143 L CA 1.987 56.838 54.840 0.019 0.000 0.759 143 L CB -0.315 41.751 42.059 0.013 0.000 0.914 143 L HN 0.573 nan 8.230 nan 0.000 0.439 144 E N 0.006 120.228 120.200 0.036 0.000 2.077 144 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 144 E C 2.035 178.657 176.600 0.036 0.000 0.989 144 E CA 1.255 57.679 56.400 0.040 0.000 0.800 144 E CB -0.099 29.621 29.700 0.033 0.000 0.746 144 E HN 0.647 nan 8.360 nan 0.000 0.452 145 A N 1.255 124.092 122.820 0.027 0.000 1.930 145 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 145 A C 2.174 179.778 177.584 0.034 0.000 1.175 145 A CA 1.365 53.418 52.037 0.025 0.000 0.627 145 A CB -0.478 18.531 19.000 0.016 0.000 0.815 145 A HN 0.212 nan 8.150 nan 0.000 0.443 146 R N 0.195 120.718 120.500 0.037 0.000 2.081 146 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 146 R C 2.098 178.444 176.300 0.077 0.000 1.131 146 R CA 2.028 58.155 56.100 0.045 0.000 0.960 146 R CB -0.515 29.810 30.300 0.041 0.000 0.856 146 R HN 0.476 nan 8.270 nan 0.000 0.436 147 V N -0.440 119.525 119.914 0.085 0.000 2.358 147 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 147 V C 1.421 177.561 176.094 0.078 0.000 1.047 147 V CA 1.886 64.246 62.300 0.100 0.000 1.035 147 V CB -0.802 31.076 31.823 0.091 0.000 0.658 147 V HN 0.291 nan 8.190 nan 0.000 0.452 148 N N 1.438 120.171 118.700 0.055 0.000 2.573 148 N HA 0.061 4.801 4.740 -0.000 0.000 0.187 148 N C 1.459 176.997 175.510 0.047 0.000 1.107 148 N CA 1.455 54.529 53.050 0.039 0.000 0.918 148 N CB 0.068 38.570 38.487 0.026 0.000 0.966 148 N HN 0.715 nan 8.380 nan 0.000 0.448 149 A N -0.407 122.458 122.820 0.075 0.000 2.348 149 A HA 0.374 4.694 4.320 -0.000 0.000 0.224 149 A C 2.007 179.689 177.584 0.162 0.000 1.227 149 A CA 0.340 52.435 52.037 0.096 0.000 0.885 149 A CB 0.018 19.077 19.000 0.098 0.000 0.933 149 A HN 0.251 nan 8.150 nan 0.000 0.506 150 G N -0.542 108.364 108.800 0.175 0.000 2.539 150 G HA2 0.112 4.072 3.960 -0.000 0.000 0.215 150 G HA3 0.112 4.072 3.960 -0.000 0.000 0.215 150 G C 0.898 175.900 174.900 0.171 0.000 1.141 150 G CA 0.771 46.031 45.100 0.267 0.000 0.806 150 G HN 0.474 nan 8.290 nan 0.000 0.533 151 S N 1.091 116.835 115.700 0.074 0.000 2.506 151 S HA 0.403 4.873 4.470 -0.000 0.000 0.291 151 S C 0.036 174.602 174.600 -0.056 0.000 1.230 151 S CA -0.112 58.097 58.200 0.015 0.000 1.107 151 S CB -0.144 63.050 63.200 -0.011 0.000 0.942 151 S HN 0.610 nan 8.310 nan 0.000 0.502 152 Q N 3.036 122.784 119.800 -0.088 0.000 2.804 152 Q HA 0.466 4.806 4.340 -0.000 0.000 0.302 152 Q C -1.997 173.815 176.000 -0.313 0.000 0.885 152 Q CA -1.177 54.457 55.803 -0.282 0.000 0.759 152 Q CB 0.681 29.095 28.738 -0.540 0.000 1.465 152 Q HN 0.476 nan 8.270 nan 0.000 0.432 153 L N 1.297 122.272 121.223 -0.413 0.000 2.298 153 L HA 0.630 4.970 4.340 -0.000 0.000 0.284 153 L C -1.845 174.787 176.870 -0.397 0.000 1.013 153 L CA -0.233 54.456 54.840 -0.252 0.000 0.824 153 L CB 0.816 42.796 42.059 -0.132 0.000 1.221 153 L HN 0.602 nan 8.230 nan 0.000 0.418 154 F N 2.716 122.649 119.950 -0.029 0.000 2.470 154 F HA 0.453 4.980 4.527 -0.000 0.000 0.329 154 F C 1.450 177.229 175.800 -0.036 0.000 1.072 154 F CA -0.488 57.476 58.000 -0.059 0.000 0.989 154 F CB 1.259 40.198 39.000 -0.102 0.000 1.193 154 F HN 0.564 nan 8.300 nan 0.000 0.481 155 E N 0.198 120.492 120.200 0.156 0.000 2.015 155 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 155 E C -0.407 176.235 176.600 0.070 0.000 0.991 155 E CA 1.658 58.106 56.400 0.081 0.000 0.802 155 E CB 0.115 29.846 29.700 0.052 0.000 0.759 155 E HN 0.760 nan 8.360 nan 0.000 0.447 156 D N -1.963 118.471 120.400 0.057 0.000 2.744 156 D HA 0.067 4.707 4.640 -0.000 0.000 0.304 156 D C 0.537 176.806 176.300 -0.051 0.000 1.179 156 D CA -0.693 53.313 54.000 0.010 0.000 1.024 156 D CB 0.212 41.012 40.800 0.001 0.000 1.453 156 D HN -0.100 nan 8.370 nan 0.000 0.529 157 I N 0.218 120.746 120.570 -0.071 0.000 2.226 157 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 157 I C 1.758 177.787 176.117 -0.148 0.000 1.100 157 I CA 1.654 62.876 61.300 -0.130 0.000 1.374 157 I CB -0.272 37.677 38.000 -0.085 0.000 1.057 157 I HN 0.407 nan 8.210 nan 0.000 0.413 158 K N 0.329 120.675 120.400 -0.089 0.000 2.103 158 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 158 K C 2.116 178.665 176.600 -0.085 0.000 1.048 158 K CA 1.424 57.666 56.287 -0.075 0.000 0.930 158 K CB -0.361 32.115 32.500 -0.039 0.000 0.716 158 K HN 0.484 nan 8.250 nan 0.000 0.444 159 A N 0.834 123.606 122.820 -0.079 0.000 1.929 159 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 159 A C 2.326 179.768 177.584 -0.237 0.000 1.176 159 A CA 1.112 53.121 52.037 -0.046 0.000 0.628 159 A CB -0.430 18.617 19.000 0.078 0.000 0.816 159 A HN 0.058 nan 8.150 nan 0.000 0.444 160 V N 0.108 119.723 119.914 -0.498 0.000 2.358 160 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 160 V C 2.404 178.214 176.094 -0.474 0.000 1.047 160 V CA 2.224 63.976 62.300 -0.913 0.000 1.035 160 V CB -0.818 30.367 31.823 -1.064 0.000 0.658 160 V HN 0.619 nan 8.190 nan 0.000 0.452 161 E N 0.229 120.253 120.200 -0.293 0.000 2.058 161 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 161 E C 2.354 178.890 176.600 -0.107 0.000 0.997 161 E CA 1.425 57.722 56.400 -0.171 0.000 0.801 161 E CB -0.345 29.280 29.700 -0.124 0.000 0.746 161 E HN 0.594 nan 8.360 nan 0.000 0.450 162 A N 0.852 123.627 122.820 -0.076 0.000 1.865 162 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 162 A C 2.066 179.651 177.584 0.003 0.000 1.191 162 A CA 1.638 53.660 52.037 -0.025 0.000 0.623 162 A CB -0.953 18.051 19.000 0.007 0.000 0.826 162 A HN 0.418 nan 8.150 nan 0.000 0.444 163 Y N 0.624 120.864 120.300 -0.101 0.000 2.081 163 Y HA -0.231 4.319 4.550 -0.000 0.000 0.280 163 Y C 2.010 177.883 175.900 -0.045 0.000 1.163 163 Y CA 2.102 60.178 58.100 -0.041 0.000 1.135 163 Y CB -0.471 37.977 38.460 -0.020 0.000 0.970 163 Y HN 0.216 nan 8.280 nan 0.000 0.498 164 L N -0.384 120.769 121.223 -0.117 0.000 2.131 164 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 164 L C 2.741 179.580 176.870 -0.052 0.000 1.092 164 L CA 0.995 55.794 54.840 -0.068 0.000 0.759 164 L CB -0.957 41.137 42.059 0.059 0.000 0.903 164 L HN 0.374 nan 8.230 nan 0.000 0.435 165 A N 0.312 123.086 122.820 -0.077 0.000 1.933 165 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 165 A C 2.383 179.907 177.584 -0.099 0.000 1.175 165 A CA 1.749 53.749 52.037 -0.061 0.000 0.628 165 A CB -1.058 17.910 19.000 -0.053 0.000 0.814 165 A HN 0.436 nan 8.150 nan 0.000 0.444 166 G N -1.197 107.509 108.800 -0.157 0.000 2.464 166 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 166 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 166 G C 1.698 176.436 174.900 -0.269 0.000 1.138 166 G CA 0.792 45.788 45.100 -0.173 0.000 0.793 166 G HN 0.520 nan 8.290 nan 0.000 0.539 167 R N -0.878 119.359 120.500 -0.439 0.000 2.073 167 R HA 0.030 4.370 4.340 -0.000 0.000 0.229 167 R C 0.032 175.859 176.300 -0.788 0.000 1.120 167 R CA 0.744 56.431 56.100 -0.688 0.000 0.967 167 R CB -0.078 29.661 30.300 -0.935 0.000 0.862 167 R HN 0.420 nan 8.270 nan 0.000 0.436 168 Y N -0.104 120.063 120.300 -0.221 0.000 2.658 168 Y HA 0.306 4.856 4.550 -0.000 0.000 0.362 168 Y C -1.795 174.004 175.900 -0.167 0.000 1.017 168 Y CA -2.367 55.577 58.100 -0.259 0.000 1.134 168 Y CB 1.450 39.632 38.460 -0.463 0.000 1.144 168 Y HN 0.097 nan 8.280 nan 0.000 0.655 169 P HA -0.206 nan 4.420 nan 0.000 0.217 169 P C 0.518 177.826 177.300 0.014 0.000 1.148 169 P CA 1.582 64.676 63.100 -0.010 0.000 0.828 169 P CB 0.543 32.234 31.700 -0.015 0.000 0.783 170 N N -0.428 118.300 118.700 0.047 0.000 2.467 170 N HA 0.078 4.818 4.740 -0.000 0.000 0.184 170 N C 0.876 176.405 175.510 0.031 0.000 1.106 170 N CA 0.206 53.288 53.050 0.054 0.000 0.892 170 N CB 0.018 38.566 38.487 0.101 0.000 0.969 170 N HN 0.303 nan 8.380 nan 0.000 0.454 171 I N 2.634 123.204 120.570 -0.001 0.000 2.416 171 I HA 0.146 4.316 4.170 -0.000 0.000 0.288 171 I C -2.006 174.084 176.117 -0.045 0.000 1.051 171 I CA -1.728 59.544 61.300 -0.046 0.000 1.375 171 I CB 0.763 38.680 38.000 -0.138 0.000 1.407 171 I HN -0.302 nan 8.210 nan 0.000 0.516 172 P HA -0.052 nan 4.420 nan 0.000 0.265 172 P C 0.439 177.708 177.300 -0.051 0.000 1.187 172 P CA 0.103 63.179 63.100 -0.040 0.000 0.766 172 P CB 0.768 32.445 31.700 -0.038 0.000 0.820 173 A N 3.657 126.452 122.820 -0.042 0.000 1.917 173 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 173 A C 1.722 179.274 177.584 -0.054 0.000 1.182 173 A CA 2.445 54.454 52.037 -0.046 0.000 0.633 173 A CB -1.535 17.442 19.000 -0.038 0.000 0.819 173 A HN 0.710 nan 8.150 nan 0.000 0.448 174 D N 0.250 120.619 120.400 -0.050 0.000 2.149 174 D HA -0.022 4.618 4.640 -0.000 0.000 0.198 174 D C 1.716 177.974 176.300 -0.070 0.000 0.990 174 D CA 1.537 55.505 54.000 -0.054 0.000 0.839 174 D CB -0.445 40.328 40.800 -0.045 0.000 0.948 174 D HN 0.428 nan 8.370 nan 0.000 0.460 175 A N 0.375 123.147 122.820 -0.080 0.000 1.968 175 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 175 A C 2.220 179.733 177.584 -0.119 0.000 1.169 175 A CA 0.651 52.623 52.037 -0.108 0.000 0.638 175 A CB -0.460 18.468 19.000 -0.120 0.000 0.812 175 A HN 0.186 nan 8.150 nan 0.000 0.446 176 I N -0.129 120.379 120.570 -0.104 0.000 2.226 176 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 176 I C 2.510 178.572 176.117 -0.092 0.000 1.100 176 I CA 1.699 62.938 61.300 -0.100 0.000 1.374 176 I CB -1.116 36.839 38.000 -0.076 0.000 1.057 176 I HN 0.342 nan 8.210 nan 0.000 0.413 177 R N 1.536 121.988 120.500 -0.081 0.000 2.091 177 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 177 R C 2.161 178.419 176.300 -0.071 0.000 1.136 177 R CA 1.626 57.681 56.100 -0.075 0.000 0.959 177 R CB -0.796 29.466 30.300 -0.062 0.000 0.856 177 R HN 0.338 nan 8.270 nan 0.000 0.437 178 I N 0.016 120.539 120.570 -0.078 0.000 2.179 178 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 178 I C 2.441 178.518 176.117 -0.067 0.000 1.088 178 I CA 1.597 62.849 61.300 -0.080 0.000 1.357 178 I CB -0.266 37.671 38.000 -0.105 0.000 1.051 178 I HN 0.196 nan 8.210 nan 0.000 0.409 179 R N 0.497 120.952 120.500 -0.076 0.000 2.096 179 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 179 R C 2.410 178.744 176.300 0.057 0.000 1.127 179 R CA 1.453 57.532 56.100 -0.035 0.000 0.968 179 R CB -0.393 29.862 30.300 -0.075 0.000 0.861 179 R HN 0.390 nan 8.270 nan 0.000 0.440 180 A N 1.250 124.060 122.820 -0.018 0.000 1.872 180 A HA -0.161 4.159 4.320 -0.000 0.000 0.214 180 A C 1.852 179.438 177.584 0.002 0.000 1.187 180 A CA 1.226 53.215 52.037 -0.080 0.000 0.614 180 A CB -0.275 18.614 19.000 -0.184 0.000 0.826 180 A HN 0.292 nan 8.150 nan 0.000 0.442 181 E N 0.183 120.376 120.200 -0.012 0.000 2.150 181 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 181 E C 2.222 178.843 176.600 0.034 0.000 0.985 181 E CA 1.441 57.843 56.400 0.003 0.000 0.814 181 E CB -0.123 29.566 29.700 -0.018 0.000 0.752 181 E HN 0.780 nan 8.360 nan 0.000 0.466 182 S N -0.617 115.104 115.700 0.035 0.000 2.475 182 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 182 S C 2.031 176.655 174.600 0.039 0.000 1.042 182 S CA 0.329 58.541 58.200 0.021 0.000 0.935 182 S CB 0.333 63.518 63.200 -0.025 0.000 0.801 182 S HN 0.214 nan 8.310 nan 0.000 0.509 183 G N -0.319 108.543 108.800 0.103 0.000 2.813 183 G HA2 0.283 4.243 3.960 -0.000 0.000 0.209 183 G HA3 0.283 4.243 3.960 -0.000 0.000 0.209 183 G C -0.245 174.553 174.900 -0.170 0.000 1.150 183 G CA 0.070 45.172 45.100 0.004 0.000 0.785 183 G HN 0.484 nan 8.290 nan 0.000 0.535 184 Y N -0.189 120.109 120.300 -0.003 0.000 2.446 184 Y HA 0.500 5.050 4.550 -0.000 0.000 0.345 184 Y C 0.082 175.992 175.900 0.015 0.000 0.984 184 Y CA -1.508 56.602 58.100 0.016 0.000 1.058 184 Y CB 1.689 40.154 38.460 0.007 0.000 1.220 184 Y HN 0.162 nan 8.280 nan 0.000 0.455 185 Q N 3.376 123.252 119.800 0.128 0.000 2.365 185 Q HA 0.637 4.977 4.340 -0.000 0.000 0.269 185 Q C -3.121 172.933 176.000 0.090 0.000 1.061 185 Q CA -2.497 53.355 55.803 0.083 0.000 0.816 185 Q CB 2.855 31.615 28.738 0.038 0.000 1.325 185 Q HN 0.270 nan 8.270 nan 0.000 0.446 186 P HA 0.068 nan 4.420 nan 0.000 0.276 186 P C -0.505 176.823 177.300 0.047 0.000 1.235 186 P CA -0.088 63.048 63.100 0.060 0.000 0.772 186 P CB 1.253 32.980 31.700 0.045 0.000 0.871 187 V N -0.607 119.335 119.914 0.046 0.000 3.165 187 V HA 0.527 4.647 4.120 -0.000 0.000 0.309 187 V C -0.503 175.607 176.094 0.027 0.000 1.267 187 V CA -1.149 61.171 62.300 0.032 0.000 1.067 187 V CB 1.583 33.425 31.823 0.030 0.000 1.082 187 V HN 0.304 nan 8.190 nan 0.000 0.451 188 D N 0.349 120.759 120.400 0.017 0.000 2.358 188 D HA 0.529 5.169 4.640 -0.000 0.000 0.258 188 D C 1.021 177.328 176.300 0.011 0.000 1.223 188 D CA 2.004 56.012 54.000 0.012 0.000 0.886 188 D CB 0.628 41.432 40.800 0.007 0.000 1.120 188 D HN 1.456 nan 8.370 nan 0.000 0.482 189 G N 1.868 110.675 108.800 0.012 0.000 2.352 189 G HA2 0.051 4.011 3.960 -0.000 0.000 0.204 189 G HA3 0.051 4.011 3.960 -0.000 0.000 0.204 189 G C 0.744 175.657 174.900 0.021 0.000 1.004 189 G CA 0.132 45.237 45.100 0.008 0.000 0.648 189 G HN 1.318 nan 8.290 nan 0.000 0.491 190 G N -0.550 108.273 108.800 0.038 0.000 2.384 190 G HA2 0.439 4.399 3.960 -0.000 0.000 0.150 190 G HA3 0.439 4.399 3.960 -0.000 0.000 0.150 190 G C -1.475 173.483 174.900 0.097 0.000 1.269 190 G CA -0.164 44.975 45.100 0.064 0.000 1.094 190 G HN 0.967 nan 8.290 nan 0.000 0.467 191 L N 0.960 122.278 121.223 0.159 0.000 2.322 191 L HA 0.855 5.195 4.340 -0.000 0.000 0.279 191 L C 0.559 177.628 176.870 0.331 0.000 1.036 191 L CA -0.469 54.508 54.840 0.229 0.000 0.807 191 L CB 1.366 43.563 42.059 0.229 0.000 1.226 191 L HN 0.899 nan 8.230 nan 0.000 0.433 192 R N 2.602 123.275 120.500 0.288 0.000 2.771 192 R HA 0.596 4.936 4.340 -0.000 0.000 0.274 192 R C -2.700 173.639 176.300 0.064 0.000 0.987 192 R CA -1.606 54.625 56.100 0.219 0.000 0.908 192 R CB 2.685 33.033 30.300 0.080 0.000 1.213 192 R HN 0.289 nan 8.270 nan 0.000 0.468 193 P HA 0.035 nan 4.420 nan 0.000 0.269 193 P C 0.170 177.326 177.300 -0.239 0.000 1.209 193 P CA 0.041 62.856 63.100 -0.474 0.000 0.776 193 P CB 0.599 32.107 31.700 -0.321 0.000 0.876 194 L N 1.604 122.681 121.223 -0.244 0.000 2.156 194 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 194 L C 1.271 178.080 176.870 -0.101 0.000 1.095 194 L CA 0.637 55.406 54.840 -0.118 0.000 0.770 194 L CB -0.533 41.476 42.059 -0.083 0.000 0.914 194 L HN 0.414 nan 8.230 nan 0.000 0.439 195 A N -0.099 122.638 122.820 -0.139 0.000 2.498 195 A HA 0.121 4.441 4.320 -0.000 0.000 0.239 195 A C 0.512 178.008 177.584 -0.148 0.000 1.068 195 A CA 0.150 52.087 52.037 -0.166 0.000 0.766 195 A CB 0.235 19.095 19.000 -0.232 0.000 1.003 195 A HN 0.169 nan 8.150 nan 0.000 0.497 196 S N 1.604 117.211 115.700 -0.156 0.000 2.481 196 S HA 0.226 4.696 4.470 -0.000 0.000 0.276 196 S C 1.515 176.021 174.600 -0.157 0.000 1.247 196 S CA -0.070 58.054 58.200 -0.127 0.000 1.053 196 S CB 0.144 63.280 63.200 -0.108 0.000 0.925 196 S HN 1.363 nan 8.310 nan 0.000 0.491 197 S N 5.352 120.988 115.700 -0.107 0.000 2.382 197 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 197 S C 2.100 176.637 174.600 -0.106 0.000 1.027 197 S CA 0.913 59.059 58.200 -0.091 0.000 0.991 197 S CB -0.916 62.251 63.200 -0.056 0.000 0.823 197 S HN 0.981 nan 8.310 nan 0.000 0.469 198 A N 2.690 125.448 122.820 -0.103 0.000 1.902 198 A HA 0.395 4.715 4.320 -0.000 0.000 0.217 198 A C 1.655 179.123 177.584 -0.193 0.000 1.181 198 A CA 1.199 53.176 52.037 -0.100 0.000 0.623 198 A CB -1.442 17.521 19.000 -0.062 0.000 0.818 198 A HN 0.926 nan 8.150 nan 0.000 0.443 202 Q N 0.319 120.093 119.800 -0.043 0.000 2.079 202 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 202 Q C 1.875 177.938 176.000 0.105 0.000 0.974 202 Q CA 2.024 57.848 55.803 0.035 0.000 0.840 202 Q CB -0.272 28.505 28.738 0.065 0.000 0.898 202 Q HN 0.688 nan 8.270 nan 0.000 0.430 203 T N 1.177 115.785 114.554 0.088 0.000 2.708 203 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 203 T C 1.969 176.744 174.700 0.125 0.000 1.037 203 T CA 1.342 63.569 62.100 0.211 0.000 1.146 203 T CB -0.379 68.638 68.868 0.249 0.000 0.865 203 T HN 0.412 nan 8.240 nan 0.000 0.435 204 A N 1.639 124.510 122.820 0.084 0.000 1.883 204 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 204 A C 2.310 179.941 177.584 0.078 0.000 1.186 204 A CA 1.970 54.054 52.037 0.078 0.000 0.624 204 A CB -0.678 18.360 19.000 0.063 0.000 0.822 204 A HN 0.408 nan 8.150 nan 0.000 0.444 205 R N -0.812 119.730 120.500 0.070 0.000 2.105 205 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 205 R C 2.202 178.550 176.300 0.080 0.000 1.135 205 R CA 1.451 57.591 56.100 0.066 0.000 0.967 205 R CB -0.596 29.739 30.300 0.059 0.000 0.861 205 R HN 0.510 nan 8.270 nan 0.000 0.442 206 G N 0.324 109.185 108.800 0.102 0.000 2.471 206 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 206 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 206 G C 1.284 176.238 174.900 0.090 0.000 1.125 206 G CA 0.115 45.280 45.100 0.110 0.000 0.775 206 G HN 0.241 nan 8.290 nan 0.000 0.548 207 L N -0.199 121.078 121.223 0.090 0.000 2.622 207 L HA 0.112 4.452 4.340 -0.000 0.000 0.233 207 L C 2.630 179.608 176.870 0.180 0.000 1.156 207 L CA 0.174 55.089 54.840 0.125 0.000 0.866 207 L CB -0.041 42.114 42.059 0.161 0.000 0.980 207 L HN 0.182 nan 8.230 nan 0.000 0.448 208 R N -0.445 120.121 120.500 0.110 0.000 2.300 208 R HA 0.041 4.381 4.340 -0.000 0.000 0.199 208 R C 1.076 177.413 176.300 0.062 0.000 0.920 208 R CA 0.031 56.179 56.100 0.079 0.000 1.046 208 R CB 0.127 30.459 30.300 0.054 0.000 0.984 208 R HN 0.292 nan 8.270 nan 0.000 0.493 209 S N 1.305 117.046 115.700 0.069 0.000 2.560 209 S HA -0.064 4.405 4.470 -0.000 0.000 0.284 209 S C -0.036 174.586 174.600 0.035 0.000 1.327 209 S CA -0.814 57.414 58.200 0.048 0.000 1.055 209 S CB 0.970 64.201 63.200 0.050 0.000 0.868 209 S HN 0.103 nan 8.310 nan 0.000 0.506 210 D N 1.167 121.570 120.400 0.005 0.000 2.412 210 D HA 0.010 4.650 4.640 -0.000 0.000 0.257 210 D C 0.320 176.606 176.300 -0.023 0.000 1.217 210 D CA -0.255 53.725 54.000 -0.034 0.000 0.897 210 D CB 0.372 41.148 40.800 -0.040 0.000 1.132 210 D HN 0.506 nan 8.370 nan 0.000 0.493 211 L N 4.733 125.929 121.223 -0.045 0.000 2.607 211 L HA 0.144 4.484 4.340 -0.000 0.000 0.228 211 L C 1.610 178.479 176.870 -0.003 0.000 1.123 211 L CA 0.282 55.134 54.840 0.020 0.000 0.890 211 L CB 0.228 42.350 42.059 0.105 0.000 1.103 211 L HN 0.437 nan 8.230 nan 0.000 0.468 212 V N 1.219 121.053 119.914 -0.133 0.000 2.287 212 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 212 V C -0.136 175.970 176.094 0.020 0.000 1.053 212 V CA 2.302 64.530 62.300 -0.120 0.000 1.027 212 V CB -1.454 30.255 31.823 -0.190 0.000 0.646 212 V HN 0.375 nan 8.190 nan 0.000 0.447 213 P HA -0.190 nan 4.420 nan 0.000 0.216 213 P C 1.675 179.001 177.300 0.043 0.000 1.153 213 P CA 2.106 65.221 63.100 0.025 0.000 0.858 213 P CB -0.152 31.553 31.700 0.009 0.000 0.789 214 A N -1.526 121.332 122.820 0.064 0.000 1.845 214 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 214 A C 2.150 179.766 177.584 0.054 0.000 1.195 214 A CA 1.533 53.602 52.037 0.054 0.000 0.616 214 A CB -1.957 17.089 19.000 0.077 0.000 0.832 214 A HN 0.107 nan 8.150 nan 0.000 0.443 215 Y N -0.188 120.111 120.300 -0.002 0.000 2.224 215 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 215 Y C 2.645 178.557 175.900 0.020 0.000 1.146 215 Y CA 1.860 59.969 58.100 0.015 0.000 1.182 215 Y CB -0.199 38.275 38.460 0.024 0.000 0.983 215 Y HN 0.287 nan 8.280 nan 0.000 0.524 216 R N 0.563 121.160 120.500 0.161 0.000 2.075 216 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 216 R C 0.952 177.283 176.300 0.051 0.000 1.126 216 R CA 2.052 58.212 56.100 0.100 0.000 0.963 216 R CB -0.343 30.006 30.300 0.081 0.000 0.858 216 R HN 0.312 nan 8.270 nan 0.000 0.435 217 D N 0.465 120.882 120.400 0.028 0.000 2.305 217 D HA 0.014 4.654 4.640 -0.000 0.000 0.206 217 D C 0.474 176.766 176.300 -0.014 0.000 0.974 217 D CA 0.143 54.146 54.000 0.004 0.000 0.871 217 D CB 0.108 40.903 40.800 -0.007 0.000 0.947 217 D HN -0.019 nan 8.370 nan 0.000 0.516 218 V N 2.186 122.080 119.914 -0.033 0.000 2.644 218 V HA -0.066 4.054 4.120 -0.000 0.000 0.305 218 V C 1.845 177.923 176.094 -0.026 0.000 1.053 218 V CA 1.163 63.431 62.300 -0.053 0.000 1.186 218 V CB 0.779 32.532 31.823 -0.116 0.000 0.895 218 V HN 0.280 nan 8.190 nan 0.000 0.490 219 T N 1.060 115.604 114.554 -0.017 0.000 2.990 219 T HA 0.189 4.539 4.350 -0.000 0.000 0.250 219 T C 0.608 175.311 174.700 0.005 0.000 1.041 219 T CA -0.366 61.733 62.100 -0.002 0.000 1.010 219 T CB 0.321 69.190 68.868 0.000 0.000 1.003 219 T HN 0.432 nan 8.240 nan 0.000 0.499 220 K N 2.618 123.018 120.400 0.000 0.000 2.118 220 K HA 0.493 4.813 4.320 -0.000 0.000 0.264 220 K C -2.813 173.802 176.600 0.025 0.000 1.000 220 K CA -2.990 53.303 56.287 0.009 0.000 0.929 220 K CB 0.218 32.721 32.500 0.005 0.000 1.021 220 K HN 0.092 nan 8.250 nan 0.000 0.463 221 P HA 0.016 nan 4.420 nan 0.000 0.265 221 P C -0.834 176.609 177.300 0.238 0.000 1.187 221 P CA -0.007 63.178 63.100 0.143 0.000 0.766 221 P CB 0.473 32.213 31.700 0.068 0.000 0.820 222 V N 4.341 124.395 119.914 0.233 0.000 2.612 222 V HA 0.248 4.368 4.120 -0.000 0.000 0.301 222 V C -0.494 175.522 176.094 -0.131 0.000 1.059 222 V CA -0.673 61.661 62.300 0.057 0.000 0.886 222 V CB 1.882 33.650 31.823 -0.093 0.000 1.007 222 V HN 0.336 nan 8.190 nan 0.000 0.426 223 L N 6.736 127.632 121.223 -0.545 0.000 2.264 223 L HA 0.628 4.968 4.340 -0.000 0.000 0.289 223 L C -0.418 176.262 176.870 -0.317 0.000 1.044 223 L CA 0.325 54.706 54.840 -0.766 0.000 0.807 223 L CB 0.873 42.005 42.059 -1.546 0.000 1.192 223 L HN 0.547 nan 8.230 nan 0.000 0.425 224 I N 6.092 126.570 120.570 -0.154 0.000 2.315 224 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 224 I C -0.666 175.424 176.117 -0.045 0.000 1.006 224 I CA -0.637 60.650 61.300 -0.021 0.000 1.265 224 I CB 1.374 39.415 38.000 0.069 0.000 1.387 224 I HN 0.291 nan 8.210 nan 0.000 0.475 225 V N 7.261 127.161 119.914 -0.022 0.000 2.448 225 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 225 V C -0.084 176.011 176.094 0.002 0.000 1.025 225 V CA -0.685 61.600 62.300 -0.025 0.000 0.859 225 V CB 1.875 33.676 31.823 -0.037 0.000 0.988 225 V HN 0.701 nan 8.190 nan 0.000 0.431 226 R N 2.572 123.069 120.500 -0.004 0.000 2.686 226 R HA 0.669 5.009 4.340 -0.000 0.000 0.283 226 R C 0.015 176.312 176.300 -0.004 0.000 0.978 226 R CA -0.498 55.603 56.100 0.002 0.000 0.897 226 R CB 2.081 32.382 30.300 0.000 0.000 1.192 226 R HN 0.899 nan 8.270 nan 0.000 0.457 227 G N 1.583 110.383 108.800 -0.000 0.000 2.370 227 G HA2 0.014 3.974 3.960 -0.000 0.000 0.272 227 G HA3 0.014 3.974 3.960 -0.000 0.000 0.272 227 G C 0.475 175.380 174.900 0.008 0.000 1.208 227 G CA -0.348 44.752 45.100 0.001 0.000 0.856 227 G HN 0.930 nan 8.290 nan 0.000 0.500 228 E N 1.355 121.559 120.200 0.006 0.000 2.114 228 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 228 E C 2.005 178.611 176.600 0.009 0.000 1.008 228 E CA 1.768 58.171 56.400 0.005 0.000 0.810 228 E CB 0.092 29.796 29.700 0.005 0.000 0.739 228 E HN 0.537 nan 8.360 nan 0.000 0.456 229 S N -0.198 115.513 115.700 0.018 0.000 2.575 229 S HA 0.142 4.612 4.470 -0.000 0.000 0.237 229 S C 0.420 175.040 174.600 0.032 0.000 0.975 229 S CA -0.190 58.024 58.200 0.023 0.000 0.960 229 S CB 0.625 63.842 63.200 0.029 0.000 0.822 229 S HN 0.156 nan 8.310 nan 0.000 0.472 230 S N 1.562 117.282 115.700 0.033 0.000 2.558 230 S HA 0.115 4.585 4.470 -0.000 0.000 0.293 230 S C 0.881 175.489 174.600 0.013 0.000 1.292 230 S CA -0.125 58.103 58.200 0.047 0.000 1.063 230 S CB 0.467 63.701 63.200 0.058 0.000 0.831 230 S HN 0.545 nan 8.310 nan 0.000 0.499 231 K N 3.604 124.003 120.400 -0.002 0.000 2.361 231 K HA 0.169 4.489 4.320 -0.000 0.000 0.194 231 K C 1.424 177.966 176.600 -0.096 0.000 1.032 231 K CA -0.201 56.064 56.287 -0.038 0.000 1.048 231 K CB 0.018 32.505 32.500 -0.021 0.000 0.842 231 K HN 0.511 nan 8.250 nan 0.000 0.526 232 L N 0.945 122.075 121.223 -0.155 0.000 2.145 232 L HA 0.107 4.447 4.340 -0.000 0.000 0.201 232 L C 0.319 177.080 176.870 -0.183 0.000 1.075 232 L CA 1.256 55.954 54.840 -0.237 0.000 0.773 232 L CB 0.383 42.156 42.059 -0.477 0.000 0.936 232 L HN -0.211 nan 8.230 nan 0.000 0.451 233 V N 2.205 122.052 119.914 -0.111 0.000 2.304 233 V HA 0.208 4.328 4.120 -0.000 0.000 0.269 233 V C 0.673 176.727 176.094 -0.068 0.000 1.036 233 V CA -0.506 61.728 62.300 -0.109 0.000 0.840 233 V CB 0.615 32.393 31.823 -0.076 0.000 1.036 233 V HN 0.463 nan 8.190 nan 0.000 0.466 234 S N 4.320 119.976 115.700 -0.073 0.000 2.596 234 S HA 0.418 4.888 4.470 -0.000 0.000 0.260 234 S C 1.504 176.076 174.600 -0.047 0.000 1.336 234 S CA 0.133 58.302 58.200 -0.052 0.000 0.993 234 S CB 1.335 64.504 63.200 -0.052 0.000 0.923 234 S HN 0.887 nan 8.310 nan 0.000 0.567 235 A N 1.157 123.953 122.820 -0.039 0.000 1.930 235 A HA 0.229 4.549 4.320 -0.000 0.000 0.217 235 A C 2.391 179.945 177.584 -0.049 0.000 1.175 235 A CA 1.517 53.531 52.037 -0.037 0.000 0.627 235 A CB -1.658 17.324 19.000 -0.030 0.000 0.815 235 A HN 1.291 nan 8.150 nan 0.000 0.443 236 A N 0.063 122.850 122.820 -0.055 0.000 1.902 236 A HA 0.127 4.447 4.320 -0.000 0.000 0.217 236 A C 2.505 180.033 177.584 -0.093 0.000 1.181 236 A CA 2.154 54.148 52.037 -0.072 0.000 0.623 236 A CB -1.029 17.932 19.000 -0.065 0.000 0.818 236 A HN 1.043 nan 8.150 nan 0.000 0.443 237 A N -0.616 122.161 122.820 -0.071 0.000 1.902 237 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 237 A C 2.138 179.687 177.584 -0.059 0.000 1.181 237 A CA 1.734 53.739 52.037 -0.053 0.000 0.623 237 A CB -0.595 18.378 19.000 -0.045 0.000 0.818 237 A HN 0.728 nan 8.150 nan 0.000 0.443 238 L N -0.222 120.964 121.223 -0.061 0.000 2.056 238 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 238 L C 2.632 179.469 176.870 -0.056 0.000 1.078 238 L CA 2.187 56.997 54.840 -0.050 0.000 0.749 238 L CB -0.850 41.187 42.059 -0.036 0.000 0.901 238 L HN 0.327 nan 8.230 nan 0.000 0.433 239 A N -0.437 122.340 122.820 -0.072 0.000 1.908 239 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 239 A C 2.325 179.835 177.584 -0.123 0.000 1.181 239 A CA 2.079 54.068 52.037 -0.080 0.000 0.627 239 A CB -0.549 18.403 19.000 -0.080 0.000 0.818 239 A HN 0.536 nan 8.150 nan 0.000 0.445 240 K N -0.975 119.301 120.400 -0.208 0.000 2.148 240 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 240 K C 2.010 178.446 176.600 -0.273 0.000 1.050 240 K CA 1.614 57.661 56.287 -0.399 0.000 0.942 240 K CB -0.333 31.665 32.500 -0.836 0.000 0.724 240 K HN 0.467 nan 8.250 nan 0.000 0.446 241 T N 0.572 115.075 114.554 -0.085 0.000 2.821 241 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 241 T C 1.978 176.707 174.700 0.048 0.000 1.046 241 T CA 1.269 63.400 62.100 0.050 0.000 1.139 241 T CB -0.073 68.782 68.868 -0.023 0.000 0.871 241 T HN 0.106 nan 8.240 nan 0.000 0.454 242 S N 0.581 116.286 115.700 0.008 0.000 2.453 242 S HA 0.063 4.533 4.470 -0.000 0.000 0.231 242 S C 2.055 176.663 174.600 0.014 0.000 1.005 242 S CA 0.496 58.709 58.200 0.022 0.000 0.949 242 S CB -0.059 63.145 63.200 0.006 0.000 0.774 242 S HN 0.398 nan 8.310 nan 0.000 0.510 243 R N 0.440 120.930 120.500 -0.016 0.000 2.193 243 R HA 0.159 4.499 4.340 -0.000 0.000 0.213 243 R C 2.000 178.309 176.300 0.016 0.000 1.055 243 R CA 0.422 56.511 56.100 -0.017 0.000 0.995 243 R CB -0.170 30.093 30.300 -0.061 0.000 0.893 243 R HN 0.295 nan 8.270 nan 0.000 0.459 244 L N 0.340 121.593 121.223 0.050 0.000 2.209 244 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 244 L C 0.045 176.977 176.870 0.103 0.000 1.094 244 L CA 1.417 56.319 54.840 0.104 0.000 0.790 244 L CB 0.144 42.323 42.059 0.200 0.000 0.932 244 L HN 0.048 nan 8.230 nan 0.000 0.447 245 R N 0.311 120.873 120.500 0.103 0.000 2.754 245 R HA 0.250 4.590 4.340 -0.000 0.000 0.255 245 R C -2.026 174.321 176.300 0.078 0.000 1.723 245 R CA -1.260 54.899 56.100 0.099 0.000 1.596 245 R CB 0.440 30.826 30.300 0.142 0.000 1.424 245 R HN 0.084 nan 8.270 nan 0.000 0.662 246 P HA -0.134 nan 4.420 nan 0.000 0.228 246 P C 0.516 177.842 177.300 0.044 0.000 1.151 246 P CA 0.980 64.105 63.100 0.041 0.000 0.770 246 P CB 0.367 32.084 31.700 0.028 0.000 0.786 247 D N -0.102 120.329 120.400 0.051 0.000 2.277 247 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 247 D C 0.854 177.192 176.300 0.063 0.000 0.962 247 D CA 0.147 54.178 54.000 0.052 0.000 0.865 247 D CB -0.621 40.208 40.800 0.049 0.000 0.939 247 D HN 0.222 nan 8.370 nan 0.000 0.510 248 L N 3.071 124.335 121.223 0.069 0.000 2.418 248 L HA 0.204 4.544 4.340 -0.000 0.000 0.274 248 L C -1.848 175.054 176.870 0.053 0.000 1.135 248 L CA -1.609 53.274 54.840 0.072 0.000 0.870 248 L CB 0.344 42.453 42.059 0.084 0.000 1.154 248 L HN -0.095 nan 8.230 nan 0.000 0.462 249 P HA 0.108 nan 4.420 nan 0.000 0.269 249 P C -0.823 176.461 177.300 -0.026 0.000 1.209 249 P CA -0.136 62.980 63.100 0.027 0.000 0.776 249 P CB 1.460 33.200 31.700 0.067 0.000 0.876 250 V N 2.907 122.811 119.914 -0.015 0.000 2.735 250 V HA 0.400 4.520 4.120 -0.000 0.000 0.310 250 V C -0.004 176.074 176.094 -0.027 0.000 1.061 250 V CA -0.716 61.569 62.300 -0.024 0.000 0.913 250 V CB 2.470 34.291 31.823 -0.002 0.000 1.005 250 V HN 0.298 nan 8.190 nan 0.000 0.428 251 V N 4.337 124.229 119.914 -0.036 0.000 2.482 251 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 251 V C -0.570 175.512 176.094 -0.020 0.000 1.026 251 V CA -0.539 61.744 62.300 -0.027 0.000 0.856 251 V CB 2.097 33.896 31.823 -0.039 0.000 1.001 251 V HN 0.608 nan 8.190 nan 0.000 0.424 252 V N 5.865 125.772 119.914 -0.011 0.000 2.347 252 V HA 0.384 4.504 4.120 -0.000 0.000 0.280 252 V C -0.018 176.072 176.094 -0.006 0.000 1.021 252 V CA -0.600 61.694 62.300 -0.009 0.000 0.847 252 V CB 1.858 33.677 31.823 -0.006 0.000 0.990 252 V HN 0.613 nan 8.190 nan 0.000 0.444 253 V N 8.312 128.221 119.914 -0.008 0.000 2.385 253 V HA 0.282 4.402 4.120 -0.000 0.000 0.269 253 V C -2.207 173.887 176.094 -0.000 0.000 1.043 253 V CA -1.779 60.518 62.300 -0.005 0.000 0.906 253 V CB 1.127 32.944 31.823 -0.011 0.000 0.995 253 V HN 0.717 nan 8.190 nan 0.000 0.467 254 P HA 0.319 nan 4.420 nan 0.000 0.275 254 P C 0.948 178.253 177.300 0.008 0.000 1.228 254 P CA 0.702 63.805 63.100 0.005 0.000 0.786 254 P CB 0.956 32.659 31.700 0.004 0.000 0.927 255 G N 0.873 109.679 108.800 0.011 0.000 2.148 255 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.254 255 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.254 255 G C 0.207 175.120 174.900 0.021 0.000 0.981 255 G CA 0.108 45.217 45.100 0.015 0.000 0.670 255 G HN 0.856 nan 8.290 nan 0.000 0.528 256 A N -0.033 122.799 122.820 0.021 0.000 2.365 256 A HA 0.755 5.075 4.320 -0.000 0.000 0.318 256 A C 0.229 177.838 177.584 0.040 0.000 1.091 256 A CA 0.297 52.350 52.037 0.028 0.000 0.763 256 A CB 1.351 20.356 19.000 0.007 0.000 1.248 256 A HN 0.487 nan 8.150 nan 0.000 0.442 257 D N 0.340 120.785 120.400 0.074 0.000 2.390 257 D HA 0.111 4.751 4.640 -0.000 0.000 0.279 257 D C 1.038 177.379 176.300 0.069 0.000 1.193 257 D CA 0.232 54.289 54.000 0.096 0.000 1.112 257 D CB -0.448 40.451 40.800 0.165 0.000 1.182 257 D HN 0.578 nan 8.370 nan 0.000 0.569 258 H N -1.487 117.537 119.070 -0.078 0.000 2.387 258 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 258 H C 0.039 175.179 175.328 -0.314 0.000 1.090 258 H CA 1.193 57.090 56.048 -0.251 0.000 1.332 258 H CB -0.420 29.070 29.762 -0.452 0.000 1.386 258 H HN 0.283 nan 8.280 nan 0.000 0.516 259 Y N 0.671 120.990 120.300 0.032 0.000 2.735 259 Y HA 0.157 4.707 4.550 0.000 0.000 0.354 259 Y C 1.397 177.170 175.900 -0.211 0.000 1.288 259 Y CA -0.395 57.629 58.100 -0.127 0.000 1.836 259 Y CB -0.176 38.287 38.460 0.004 0.000 1.920 259 Y HN 0.001 nan 8.280 nan 0.000 0.438 260 V N 1.038 120.792 119.914 -0.268 0.000 2.237 260 V HA -0.372 3.748 4.120 -0.000 0.000 0.245 260 V C 1.862 177.868 176.094 -0.148 0.000 1.046 260 V CA 2.524 64.722 62.300 -0.169 0.000 1.007 260 V CB -0.579 31.148 31.823 -0.158 0.000 0.638 260 V HN 0.802 nan 8.190 nan 0.000 0.445 261 N N 0.321 118.886 118.700 -0.224 0.000 2.289 261 N HA -0.211 4.529 4.740 -0.000 0.000 0.184 261 N C 1.637 177.083 175.510 -0.107 0.000 1.016 261 N CA 1.593 54.569 53.050 -0.123 0.000 0.872 261 N CB -0.256 38.184 38.487 -0.078 0.000 0.973 261 N HN 0.601 nan 8.380 nan 0.000 0.433 262 E N 0.027 120.152 120.200 -0.125 0.000 2.102 262 E HA 0.033 4.383 4.350 -0.000 0.000 0.190 262 E C 1.801 178.373 176.600 -0.047 0.000 0.971 262 E CA 0.470 56.816 56.400 -0.091 0.000 0.821 262 E CB 0.248 29.888 29.700 -0.101 0.000 0.777 262 E HN 0.160 nan 8.360 nan 0.000 0.460 263 V N 0.382 120.287 119.914 -0.015 0.000 2.548 263 V HA -0.061 4.059 4.120 -0.000 0.000 0.249 263 V C 0.676 176.766 176.094 -0.006 0.000 1.055 263 V CA 1.083 63.386 62.300 0.005 0.000 1.065 263 V CB 0.290 32.139 31.823 0.044 0.000 0.681 263 V HN 0.015 nan 8.190 nan 0.000 0.462 264 S N 0.462 116.152 115.700 -0.016 0.000 2.158 264 S HA 0.292 4.762 4.470 -0.000 0.000 0.160 264 S C -1.655 172.937 174.600 -0.014 0.000 1.693 264 S CA -0.712 57.481 58.200 -0.012 0.000 1.251 264 S CB 1.484 64.679 63.200 -0.009 0.000 1.153 264 S HN 0.332 nan 8.310 nan 0.000 0.439 265 P HA -0.113 nan 4.420 nan 0.000 0.216 265 P C 1.089 178.394 177.300 0.008 0.000 1.153 265 P CA 1.192 64.288 63.100 -0.006 0.000 0.848 265 P CB 0.333 32.026 31.700 -0.012 0.000 0.787 266 E N 0.348 120.553 120.200 0.007 0.000 2.038 266 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 266 E C 2.344 178.954 176.600 0.017 0.000 1.000 266 E CA 0.993 57.402 56.400 0.014 0.000 0.803 266 E CB -1.001 28.706 29.700 0.012 0.000 0.750 266 E HN 0.372 nan 8.360 nan 0.000 0.448 267 I N 1.038 121.614 120.570 0.012 0.000 2.394 267 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 267 I C 2.206 178.330 176.117 0.013 0.000 1.136 267 I CA 1.088 62.395 61.300 0.012 0.000 1.425 267 I CB -0.343 37.661 38.000 0.006 0.000 1.079 267 I HN 0.063 nan 8.210 nan 0.000 0.425 268 T N 1.276 115.837 114.554 0.011 0.000 2.737 268 T HA -0.157 4.193 4.350 -0.000 0.000 0.265 268 T C 1.855 176.577 174.700 0.036 0.000 1.038 268 T CA 1.199 63.309 62.100 0.016 0.000 1.144 268 T CB -0.297 68.580 68.868 0.014 0.000 0.866 268 T HN 0.176 nan 8.240 nan 0.000 0.434 269 L N 1.449 122.697 121.223 0.042 0.000 1.970 269 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 269 L C 2.277 179.177 176.870 0.050 0.000 1.071 269 L CA 1.899 56.771 54.840 0.053 0.000 0.751 269 L CB -0.628 41.461 42.059 0.049 0.000 0.889 269 L HN -0.079 nan 8.230 nan 0.000 0.432 270 K N -0.102 120.323 120.400 0.043 0.000 2.074 270 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 270 K C 2.045 178.675 176.600 0.050 0.000 1.048 270 K CA 1.530 57.844 56.287 0.045 0.000 0.926 270 K CB -0.675 31.847 32.500 0.036 0.000 0.713 270 K HN 0.540 nan 8.250 nan 0.000 0.444 271 A N 0.881 123.724 122.820 0.040 0.000 1.898 271 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 271 A C 2.320 179.941 177.584 0.062 0.000 1.181 271 A CA 1.318 53.377 52.037 0.036 0.000 0.620 271 A CB -0.470 18.534 19.000 0.006 0.000 0.819 271 A HN 0.269 nan 8.150 nan 0.000 0.442 272 I N 0.361 120.967 120.570 0.060 0.000 2.179 272 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 272 I C 2.893 179.081 176.117 0.119 0.000 1.088 272 I CA 1.855 63.206 61.300 0.085 0.000 1.357 272 I CB -0.701 37.328 38.000 0.048 0.000 1.051 272 I HN 0.546 nan 8.210 nan 0.000 0.409 273 T N -1.146 113.458 114.554 0.084 0.000 2.708 273 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 273 T C 1.739 176.506 174.700 0.112 0.000 1.037 273 T CA 1.329 63.483 62.100 0.089 0.000 1.146 273 T CB -0.645 68.273 68.868 0.084 0.000 0.865 273 T HN 0.211 nan 8.240 nan 0.000 0.435 274 N N 0.683 119.451 118.700 0.113 0.000 2.334 274 N HA -0.057 4.683 4.740 -0.000 0.000 0.187 274 N C 1.346 176.959 175.510 0.172 0.000 1.016 274 N CA 1.103 54.223 53.050 0.116 0.000 0.879 274 N CB -0.464 38.084 38.487 0.101 0.000 0.965 274 N HN 0.606 nan 8.380 nan 0.000 0.438 275 F N 1.468 121.424 119.950 0.012 0.000 2.164 275 F HA 0.069 4.596 4.527 -0.000 0.000 0.287 275 F C 2.236 178.042 175.800 0.010 0.000 1.086 275 F CA 0.426 58.429 58.000 0.005 0.000 1.249 275 F CB -0.040 38.955 39.000 -0.010 0.000 1.059 275 F HN -0.102 nan 8.300 nan 0.000 0.490 276 I N -1.777 118.773 120.570 -0.034 0.000 2.676 276 I HA -0.081 4.089 4.170 -0.000 0.000 0.259 276 I C 0.573 176.680 176.117 -0.017 0.000 1.194 276 I CA 1.276 62.501 61.300 -0.125 0.000 1.473 276 I CB -0.603 37.385 38.000 -0.021 0.000 1.096 276 I HN 0.018 nan 8.210 nan 0.000 0.443 277 D N 2.171 122.594 120.400 0.039 0.000 2.339 277 D HA 0.318 4.958 4.640 -0.000 0.000 0.217 277 D C 1.192 177.501 176.300 0.016 0.000 1.050 277 D CA 0.294 54.328 54.000 0.057 0.000 0.856 277 D CB 0.372 41.225 40.800 0.088 0.000 0.922 277 D HN 0.504 nan 8.370 nan 0.000 0.518 278 A N 0.000 122.807 122.820 -0.021 0.000 2.254 278 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 278 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 278 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 278 A HN 0.000 nan 8.150 nan 0.000 0.486