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 3fse_1_B DATA FIRST_RESID 9 DATA SEQUENCE KKKVAILIEQ AVEDTEFIIP CNGLKQAGFE VVVLGSRXNE KYKGKRGRLS DATA SEQUENCE TQADGTTTEA IASEFDAVVI PGGXAPDKXR RNPNTVRFVQ EAXEQGKLVA DATA SEQUENCE AVXHGPQVLI EGDLLRGKQA TGFIAISKDX XNAGADYLDE ALVVDGNLIT DATA SEQUENCE SREPGDLAIF TTAILSRLGY GGXXXALPDE KDRNAEWWKL ADAWGGSTKG DATA SEQUENCE DIVRGLNTAL GGERYSLEAL EKYTEKESDV EAKALFQEXI TNKQRHIEYL DATA SEQUENCE ETYLTRLGEK PSLSANIANQ YAKVKTALTG SDDIYQIRSA LGDIQTGIGD DATA SEQUENCE IGNLCAXYTD PIATAIFKEI YKDLVKYEQR LVSLYRTRTN ATVQPPKPTT DATA SEQUENCE GA 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.653 176.600 0.088 0.000 0.988 9 K CA 0.000 56.340 56.287 0.089 0.000 0.838 9 K CB 0.000 32.535 32.500 0.058 0.000 1.064 10 K N 2.841 123.336 120.400 0.158 0.000 2.401 10 K HA 0.057 4.378 4.320 0.002 0.000 0.278 10 K C -0.351 176.248 176.600 -0.002 0.000 1.018 10 K CA 0.193 56.474 56.287 -0.010 0.000 0.981 10 K CB 0.828 33.155 32.500 -0.287 0.000 0.933 10 K HN 0.309 nan 8.250 nan 0.000 0.477 11 K N 2.638 123.001 120.400 -0.060 0.000 2.274 11 K HA 0.320 4.641 4.320 0.002 0.000 0.262 11 K C -1.404 175.256 176.600 0.099 0.000 0.961 11 K CA -0.623 55.647 56.287 -0.028 0.000 0.833 11 K CB 1.206 33.579 32.500 -0.210 0.000 1.102 11 K HN 0.260 nan 8.250 nan 0.000 0.436 12 V N 2.822 122.851 119.914 0.192 0.000 2.588 12 V HA 0.505 4.626 4.120 0.002 0.000 0.304 12 V C -0.491 175.756 176.094 0.255 0.000 1.042 12 V CA -1.085 61.333 62.300 0.197 0.000 0.877 12 V CB 1.577 33.394 31.823 -0.010 0.000 0.996 12 V HN 0.928 nan 8.190 nan 0.000 0.425 13 A N 6.035 128.931 122.820 0.125 0.000 2.301 13 A HA 0.831 5.153 4.320 0.002 0.000 0.298 13 A C -0.479 177.058 177.584 -0.078 0.000 1.185 13 A CA -0.338 51.621 52.037 -0.130 0.000 0.830 13 A CB 0.232 18.891 19.000 -0.568 0.000 1.112 13 A HN 0.772 nan 8.150 nan 0.000 0.508 14 I N 3.672 124.202 120.570 -0.066 0.000 2.362 14 I HA 0.233 4.404 4.170 0.002 0.000 0.289 14 I C -0.413 175.708 176.117 0.008 0.000 0.994 14 I CA -0.339 60.922 61.300 -0.064 0.000 1.158 14 I CB 1.385 39.246 38.000 -0.231 0.000 1.315 14 I HN 0.521 nan 8.210 nan 0.000 0.451 15 L N 6.801 128.026 121.223 0.003 0.000 2.417 15 L HA 0.492 4.833 4.340 0.002 0.000 0.268 15 L C -0.220 176.657 176.870 0.011 0.000 1.158 15 L CA -0.085 54.736 54.840 -0.031 0.000 0.819 15 L CB 1.226 43.267 42.059 -0.030 0.000 1.112 15 L HN 0.552 nan 8.230 nan 0.000 0.458 16 I N 1.331 121.811 120.570 -0.149 0.000 2.894 16 I HA 0.468 4.639 4.170 0.002 0.000 0.302 16 I C -0.916 174.867 176.117 -0.556 0.000 1.188 16 I CA -0.289 60.827 61.300 -0.307 0.000 1.014 16 I CB 2.419 40.154 38.000 -0.442 0.000 1.242 16 I HN 0.617 nan 8.210 nan 0.000 0.430 17 E N 3.406 123.331 120.200 -0.459 0.000 2.447 17 E HA 0.300 4.651 4.350 0.002 0.000 0.279 17 E C -1.568 175.007 176.600 -0.042 0.000 1.053 17 E CA -0.674 55.531 56.400 -0.324 0.000 0.840 17 E CB 1.743 31.370 29.700 -0.123 0.000 1.409 17 E HN 0.428 nan 8.360 nan 0.000 0.461 18 Q N -0.038 119.863 119.800 0.168 0.000 2.361 18 Q HA 0.289 4.630 4.340 0.002 0.000 0.276 18 Q C 0.169 176.179 176.000 0.017 0.000 1.022 18 Q CA 0.946 56.824 55.803 0.126 0.000 0.898 18 Q CB 0.605 29.398 28.738 0.091 0.000 1.246 18 Q HN 0.728 nan 8.270 nan 0.000 0.410 19 A N 1.141 123.957 122.820 -0.007 0.000 2.905 19 A HA -0.176 4.146 4.320 0.002 0.000 0.260 19 A C 0.342 177.888 177.584 -0.063 0.000 1.398 19 A CA 0.703 52.715 52.037 -0.042 0.000 0.840 19 A CB -2.005 16.965 19.000 -0.049 0.000 1.059 19 A HN 0.485 nan 8.150 nan 0.000 0.647 20 V N 0.119 119.998 119.914 -0.058 0.000 2.740 20 V HA 0.396 4.517 4.120 0.002 0.000 0.303 20 V C 0.840 176.905 176.094 -0.048 0.000 1.054 20 V CA 0.648 62.916 62.300 -0.054 0.000 1.106 20 V CB 1.224 33.019 31.823 -0.046 0.000 0.957 20 V HN 0.798 nan 8.190 nan 0.000 0.486 21 E N 4.455 124.626 120.200 -0.048 0.000 2.292 21 E HA 0.080 4.431 4.350 0.002 0.000 0.265 21 E C 0.604 177.205 176.600 0.003 0.000 1.093 21 E CA 0.360 56.729 56.400 -0.052 0.000 0.922 21 E CB 0.761 30.412 29.700 -0.082 0.000 1.001 21 E HN 0.775 nan 8.360 nan 0.000 0.444 22 D N 2.170 122.572 120.400 0.003 0.000 2.127 22 D HA -0.265 4.376 4.640 0.002 0.000 0.190 22 D C 1.589 177.954 176.300 0.108 0.000 1.000 22 D CA 2.628 56.655 54.000 0.045 0.000 0.839 22 D CB -0.462 40.352 40.800 0.024 0.000 0.955 22 D HN 0.722 nan 8.370 nan 0.000 0.446 23 T N -1.325 113.275 114.554 0.078 0.000 2.881 23 T HA -0.130 4.221 4.350 0.002 0.000 0.270 23 T C 1.636 176.404 174.700 0.113 0.000 1.068 23 T CA 1.052 63.217 62.100 0.107 0.000 1.131 23 T CB -0.392 68.530 68.868 0.090 0.000 0.871 23 T HN 0.227 nan 8.240 nan 0.000 0.479 24 E N -0.099 120.148 120.200 0.079 0.000 2.268 24 E HA 0.019 4.370 4.350 0.002 0.000 0.195 24 E C 1.508 178.176 176.600 0.112 0.000 0.995 24 E CA 0.857 57.289 56.400 0.054 0.000 0.836 24 E CB -0.211 29.481 29.700 -0.014 0.000 0.763 24 E HN 0.653 nan 8.360 nan 0.000 0.491 25 F N 0.487 120.447 119.950 0.017 0.000 2.243 25 F HA 0.100 4.628 4.527 0.001 0.000 0.287 25 F C 1.860 177.682 175.800 0.037 0.000 1.067 25 F CA 0.508 58.520 58.000 0.020 0.000 1.304 25 F CB 0.020 39.019 39.000 -0.001 0.000 1.087 25 F HN -0.157 nan 8.300 nan 0.000 0.513 26 I N 0.514 121.261 120.570 0.295 0.000 2.163 26 I HA -0.334 3.838 4.170 0.002 0.000 0.243 26 I C 2.351 178.524 176.117 0.093 0.000 1.085 26 I CA 1.632 63.063 61.300 0.218 0.000 1.347 26 I CB -0.477 37.656 38.000 0.222 0.000 1.044 26 I HN 0.178 nan 8.210 nan 0.000 0.408 27 I N 0.506 121.146 120.570 0.117 0.000 2.113 27 I HA -0.193 3.979 4.170 0.002 0.000 0.238 27 I C -0.348 175.742 176.117 -0.046 0.000 1.070 27 I CA 1.684 63.073 61.300 0.148 0.000 1.332 27 I CB -1.641 36.515 38.000 0.260 0.000 1.044 27 I HN 0.125 nan 8.210 nan 0.000 0.402 28 P HA -0.187 nan 4.420 nan 0.000 0.216 28 P C 1.904 179.029 177.300 -0.291 0.000 1.153 28 P CA 1.326 64.303 63.100 -0.205 0.000 0.858 28 P CB -0.122 31.521 31.700 -0.096 0.000 0.789 29 C N -0.614 118.499 119.300 -0.312 0.000 2.413 29 C HA -0.132 4.330 4.460 0.002 0.000 0.277 29 C C 2.535 177.419 174.990 -0.177 0.000 1.228 29 C CA 1.261 60.097 59.018 -0.303 0.000 1.731 29 C CB -1.959 25.549 27.740 -0.387 0.000 2.042 29 C HN 0.211 nan 8.230 nan 0.000 0.468 30 N N 0.412 119.042 118.700 -0.117 0.000 2.188 30 N HA -0.051 4.691 4.740 0.002 0.000 0.184 30 N C 1.915 177.295 175.510 -0.217 0.000 1.018 30 N CA 1.620 54.641 53.050 -0.048 0.000 0.858 30 N CB -0.820 37.739 38.487 0.121 0.000 0.989 30 N HN 0.701 nan 8.380 nan 0.000 0.426 31 G N 1.660 110.079 108.800 -0.635 0.000 2.440 31 G HA2 -0.174 3.787 3.960 0.002 0.000 0.218 31 G HA3 -0.174 3.787 3.960 0.002 0.000 0.218 31 G C 1.752 176.319 174.900 -0.555 0.000 1.154 31 G CA 0.403 44.782 45.100 -1.202 0.000 0.767 31 G HN 0.195 nan 8.290 nan 0.000 0.552 32 L N 0.120 121.132 121.223 -0.352 0.000 2.027 32 L HA -0.073 4.268 4.340 0.002 0.000 0.206 32 L C 3.247 180.021 176.870 -0.161 0.000 1.074 32 L CA 1.302 56.063 54.840 -0.131 0.000 0.745 32 L CB -0.325 41.697 42.059 -0.061 0.000 0.898 32 L HN 0.095 nan 8.230 nan 0.000 0.433 33 K N -0.624 119.686 120.400 -0.149 0.000 2.026 33 K HA -0.189 4.132 4.320 0.002 0.000 0.208 33 K C 1.995 178.496 176.600 -0.165 0.000 1.048 33 K CA 1.330 57.546 56.287 -0.119 0.000 0.929 33 K CB -0.586 31.881 32.500 -0.055 0.000 0.713 33 K HN 0.492 nan 8.250 nan 0.000 0.439 34 Q N -0.437 119.280 119.800 -0.139 0.000 2.234 34 Q HA -0.018 4.323 4.340 0.002 0.000 0.206 34 Q C 2.138 177.969 176.000 -0.282 0.000 0.980 34 Q CA 1.401 57.148 55.803 -0.094 0.000 0.869 34 Q CB -0.260 28.538 28.738 0.101 0.000 0.912 34 Q HN 0.518 nan 8.270 nan 0.000 0.436 35 A N -0.104 122.349 122.820 -0.611 0.000 2.206 35 A HA 0.234 4.555 4.320 0.002 0.000 0.211 35 A C 1.506 178.400 177.584 -1.150 0.000 1.158 35 A CA 0.843 52.074 52.037 -1.342 0.000 0.761 35 A CB -0.259 17.671 19.000 -1.783 0.000 0.801 35 A HN 0.463 nan 8.150 nan 0.000 0.473 36 G N -2.052 106.338 108.800 -0.685 0.000 2.132 36 G HA2 -0.220 3.741 3.960 0.002 0.000 0.234 36 G HA3 -0.220 3.741 3.960 0.002 0.000 0.234 36 G C -0.136 174.529 174.900 -0.392 0.000 0.989 36 G CA 0.136 44.960 45.100 -0.460 0.000 0.676 36 G HN 0.296 nan 8.290 nan 0.000 0.522 37 F N 0.756 120.620 119.950 -0.143 0.000 2.377 37 F HA 0.571 5.100 4.527 0.003 0.000 0.328 37 F C 0.872 176.628 175.800 -0.073 0.000 1.094 37 F CA -1.627 56.312 58.000 -0.102 0.000 1.093 37 F CB 0.932 39.862 39.000 -0.118 0.000 1.214 37 F HN 0.138 nan 8.300 nan 0.000 0.518 38 E N 1.447 121.743 120.200 0.160 0.000 2.223 38 E HA 0.370 4.721 4.350 0.002 0.000 0.282 38 E C -1.390 175.268 176.600 0.097 0.000 1.046 38 E CA -0.296 56.154 56.400 0.085 0.000 0.857 38 E CB 0.827 30.557 29.700 0.050 0.000 1.055 38 E HN 0.412 nan 8.360 nan 0.000 0.409 39 V N 5.500 125.459 119.914 0.074 0.000 2.394 39 V HA 0.243 4.364 4.120 0.002 0.000 0.282 39 V C -0.293 175.860 176.094 0.099 0.000 1.031 39 V CA -0.685 61.656 62.300 0.067 0.000 0.881 39 V CB 1.631 33.458 31.823 0.007 0.000 0.982 39 V HN 0.482 nan 8.190 nan 0.000 0.451 40 V N 5.832 125.835 119.914 0.149 0.000 2.378 40 V HA 0.366 4.487 4.120 0.002 0.000 0.288 40 V C -0.096 176.060 176.094 0.104 0.000 1.016 40 V CA -0.698 61.702 62.300 0.167 0.000 0.840 40 V CB 1.881 33.899 31.823 0.324 0.000 0.994 40 V HN 0.590 nan 8.190 nan 0.000 0.431 41 V N 6.862 126.840 119.914 0.107 0.000 2.408 41 V HA 0.312 4.434 4.120 0.002 0.000 0.267 41 V C 0.067 176.171 176.094 0.017 0.000 1.047 41 V CA -0.152 62.218 62.300 0.116 0.000 0.937 41 V CB 0.993 32.943 31.823 0.211 0.000 0.999 41 V HN 0.612 nan 8.190 nan 0.000 0.472 42 L N 5.659 126.837 121.223 -0.076 0.000 2.276 42 L HA 0.656 4.997 4.340 0.002 0.000 0.286 42 L C 0.858 177.610 176.870 -0.196 0.000 1.024 42 L CA -0.026 54.707 54.840 -0.178 0.000 0.826 42 L CB 1.185 43.019 42.059 -0.375 0.000 1.211 42 L HN 0.757 nan 8.230 nan 0.000 0.422 43 G N 1.027 109.732 108.800 -0.158 0.000 2.795 43 G HA2 0.329 4.290 3.960 0.002 0.000 0.267 43 G HA3 0.329 4.290 3.960 0.002 0.000 0.267 43 G C 0.484 175.336 174.900 -0.079 0.000 1.362 43 G CA -0.273 44.695 45.100 -0.221 0.000 1.048 43 G HN 0.485 nan 8.290 nan 0.000 0.547 44 S N -0.812 114.910 115.700 0.036 0.000 2.458 44 S HA 0.141 4.612 4.470 0.002 0.000 0.223 44 S C 0.932 175.578 174.600 0.078 0.000 1.019 44 S CA 0.595 58.829 58.200 0.056 0.000 0.937 44 S CB -0.105 63.144 63.200 0.081 0.000 0.788 44 S HN 0.711 nan 8.310 nan 0.000 0.511 48 E N 1.795 121.869 120.200 -0.210 0.000 2.156 48 E HA 0.232 4.583 4.350 0.002 0.000 0.279 48 E C -0.584 175.723 176.600 -0.488 0.000 0.965 48 E CA -0.511 55.651 56.400 -0.396 0.000 0.789 48 E CB 0.812 30.147 29.700 -0.607 0.000 1.098 48 E HN -0.223 nan 8.360 nan 0.000 0.397 49 K N 4.238 124.429 120.400 -0.349 0.000 2.292 49 K HA 0.119 4.440 4.320 0.002 0.000 0.290 49 K C -1.048 175.374 176.600 -0.296 0.000 1.083 49 K CA -0.235 55.908 56.287 -0.240 0.000 0.918 49 K CB 0.089 32.508 32.500 -0.135 0.000 1.089 49 K HN 0.454 nan 8.250 nan 0.000 0.473 50 Y N 2.310 122.550 120.300 -0.100 0.000 2.359 50 Y HA 0.083 4.634 4.550 0.002 0.000 0.334 50 Y C 0.823 176.640 175.900 -0.138 0.000 1.058 50 Y CA 0.066 58.092 58.100 -0.124 0.000 1.244 50 Y CB 0.716 39.079 38.460 -0.161 0.000 1.187 50 Y HN 0.068 nan 8.280 nan 0.000 0.510 51 K N 2.678 123.094 120.400 0.027 0.000 2.244 51 K HA 0.446 4.767 4.320 0.002 0.000 0.260 51 K C 0.284 176.866 176.600 -0.030 0.000 0.951 51 K CA -0.587 55.686 56.287 -0.023 0.000 0.826 51 K CB 1.806 34.287 32.500 -0.031 0.000 1.108 51 K HN 0.847 nan 8.250 nan 0.000 0.433 52 G N 1.315 110.085 108.800 -0.051 0.000 2.569 52 G HA2 -0.019 3.942 3.960 0.002 0.000 0.249 52 G HA3 -0.019 3.942 3.960 0.002 0.000 0.249 52 G C 0.971 175.845 174.900 -0.043 0.000 1.216 52 G CA -0.366 44.703 45.100 -0.051 0.000 0.845 52 G HN 0.706 nan 8.290 nan 0.000 0.568 53 K N 0.015 120.385 120.400 -0.051 0.000 2.209 53 K HA -0.078 4.243 4.320 0.002 0.000 0.204 53 K C 1.654 178.224 176.600 -0.050 0.000 1.048 53 K CA 1.018 57.271 56.287 -0.056 0.000 0.940 53 K CB 0.031 32.485 32.500 -0.076 0.000 0.729 53 K HN 0.434 nan 8.250 nan 0.000 0.451 54 R N 0.104 120.577 120.500 -0.046 0.000 2.359 54 R HA 0.108 4.449 4.340 0.002 0.000 0.231 54 R C 0.632 176.915 176.300 -0.029 0.000 0.913 54 R CA 0.398 56.474 56.100 -0.041 0.000 1.075 54 R CB 0.474 30.746 30.300 -0.047 0.000 1.087 54 R HN 0.554 nan 8.270 nan 0.000 0.515 55 G N 1.743 110.527 108.800 -0.027 0.000 2.168 55 G HA2 -0.313 3.648 3.960 0.002 0.000 0.257 55 G HA3 -0.313 3.648 3.960 0.002 0.000 0.257 55 G C 1.009 175.901 174.900 -0.013 0.000 0.997 55 G CA 0.387 45.474 45.100 -0.022 0.000 0.708 55 G HN 0.218 nan 8.290 nan 0.000 0.520 56 R N -1.154 119.342 120.500 -0.007 0.000 2.090 56 R HA 0.256 4.597 4.340 0.002 0.000 0.219 56 R C 1.387 177.692 176.300 0.009 0.000 1.100 56 R CA 0.435 56.540 56.100 0.008 0.000 0.991 56 R CB -0.599 29.713 30.300 0.021 0.000 0.893 56 R HN 0.567 nan 8.270 nan 0.000 0.443 57 L N 1.209 122.429 121.223 -0.004 0.000 2.331 57 L HA 0.280 4.621 4.340 0.002 0.000 0.278 57 L C -0.450 176.387 176.870 -0.055 0.000 1.106 57 L CA 0.215 55.037 54.840 -0.030 0.000 0.824 57 L CB 1.434 43.448 42.059 -0.074 0.000 1.142 57 L HN -0.040 nan 8.230 nan 0.000 0.443 58 S N 3.300 118.968 115.700 -0.054 0.000 2.720 58 S HA 0.715 5.186 4.470 0.002 0.000 0.278 58 S C -0.868 173.701 174.600 -0.052 0.000 1.172 58 S CA -0.298 57.871 58.200 -0.051 0.000 1.019 58 S CB 0.865 64.047 63.200 -0.031 0.000 1.049 58 S HN 0.945 nan 8.310 nan 0.000 0.483 59 T N 3.575 118.095 114.554 -0.057 0.000 2.942 59 T HA 0.417 4.768 4.350 0.002 0.000 0.327 59 T C -1.628 173.095 174.700 0.039 0.000 1.360 59 T CA -0.481 61.602 62.100 -0.027 0.000 1.055 59 T CB 1.605 70.430 68.868 -0.072 0.000 1.261 59 T HN 0.686 nan 8.240 nan 0.000 0.485 60 Q N 1.299 121.127 119.800 0.046 0.000 2.212 60 Q HA 0.720 5.061 4.340 0.002 0.000 0.238 60 Q C -0.025 176.056 176.000 0.136 0.000 0.955 60 Q CA -0.935 54.917 55.803 0.082 0.000 0.906 60 Q CB 1.476 30.227 28.738 0.023 0.000 1.215 60 Q HN 0.813 nan 8.270 nan 0.000 0.478 61 A N 0.926 123.857 122.820 0.186 0.000 2.322 61 A HA 0.110 4.431 4.320 0.002 0.000 0.269 61 A C 0.031 177.668 177.584 0.087 0.000 1.094 61 A CA -0.415 51.704 52.037 0.137 0.000 0.807 61 A CB 0.316 19.410 19.000 0.158 0.000 1.047 61 A HN 0.787 nan 8.150 nan 0.000 0.487 62 D N 0.547 120.992 120.400 0.074 0.000 2.271 62 D HA 0.205 4.846 4.640 0.002 0.000 0.206 62 D C 0.923 177.253 176.300 0.051 0.000 0.967 62 D CA 1.668 55.706 54.000 0.064 0.000 0.867 62 D CB 0.454 41.301 40.800 0.078 0.000 0.960 62 D HN 0.703 nan 8.370 nan 0.000 0.509 63 G N -1.041 107.780 108.800 0.035 0.000 2.682 63 G HA2 0.457 4.418 3.960 0.002 0.000 0.303 63 G HA3 0.457 4.418 3.960 0.002 0.000 0.303 63 G C -1.265 173.619 174.900 -0.028 0.000 1.341 63 G CA -0.303 44.804 45.100 0.012 0.000 0.784 63 G HN -0.104 nan 8.290 nan 0.000 0.497 64 T N -0.427 114.092 114.554 -0.058 0.000 2.907 64 T HA 0.499 4.850 4.350 0.002 0.000 0.292 64 T C 1.562 176.151 174.700 -0.186 0.000 1.043 64 T CA 0.336 62.382 62.100 -0.090 0.000 1.003 64 T CB 1.542 70.391 68.868 -0.032 0.000 1.084 64 T HN 0.861 nan 8.240 nan 0.000 0.483 65 T N -0.756 113.657 114.554 -0.235 0.000 3.051 65 T HA -0.071 4.280 4.350 0.002 0.000 0.269 65 T C 1.820 176.435 174.700 -0.141 0.000 1.127 65 T CA 1.226 63.126 62.100 -0.332 0.000 1.107 65 T CB -0.474 68.235 68.868 -0.265 0.000 0.898 65 T HN 0.544 nan 8.240 nan 0.000 0.517 66 T N 2.669 117.180 114.554 -0.072 0.000 2.701 66 T HA -0.095 4.257 4.350 0.002 0.000 0.263 66 T C 1.935 176.637 174.700 0.004 0.000 1.040 66 T CA 1.594 63.685 62.100 -0.016 0.000 1.147 66 T CB -0.205 68.659 68.868 -0.007 0.000 0.865 66 T HN 0.694 nan 8.240 nan 0.000 0.426 67 E N 1.665 121.862 120.200 -0.006 0.000 2.452 67 E HA 0.273 4.624 4.350 0.002 0.000 0.197 67 E C 0.748 177.378 176.600 0.051 0.000 1.022 67 E CA -0.004 56.411 56.400 0.025 0.000 0.890 67 E CB -0.297 29.417 29.700 0.023 0.000 0.918 67 E HN 0.373 nan 8.360 nan 0.000 0.496 68 A N 1.868 124.690 122.820 0.004 0.000 2.511 68 A HA 0.324 4.645 4.320 0.002 0.000 0.242 68 A C 0.258 178.026 177.584 0.306 0.000 1.069 68 A CA -0.079 52.008 52.037 0.084 0.000 0.763 68 A CB -0.131 18.677 19.000 -0.319 0.000 1.001 68 A HN 0.310 nan 8.150 nan 0.000 0.498 69 I N 2.901 123.729 120.570 0.429 0.000 2.330 69 I HA 0.235 4.406 4.170 0.002 0.000 0.286 69 I C 1.420 177.855 176.117 0.530 0.000 1.025 69 I CA -0.298 61.221 61.300 0.366 0.000 1.197 69 I CB 1.333 39.449 38.000 0.193 0.000 1.358 69 I HN 0.834 nan 8.210 nan 0.000 0.467 70 A N 4.538 127.590 122.820 0.385 0.000 1.927 70 A HA -0.240 4.081 4.320 0.002 0.000 0.220 70 A C 2.390 180.074 177.584 0.167 0.000 1.185 70 A CA 2.493 54.582 52.037 0.087 0.000 0.639 70 A CB -0.683 18.137 19.000 -0.300 0.000 0.820 70 A HN 0.802 nan 8.150 nan 0.000 0.451 71 S N -0.025 115.735 115.700 0.100 0.000 2.440 71 S HA -0.203 4.268 4.470 0.002 0.000 0.238 71 S C 1.420 176.033 174.600 0.022 0.000 1.010 71 S CA 1.475 59.702 58.200 0.044 0.000 0.972 71 S CB -0.543 62.670 63.200 0.020 0.000 0.774 71 S HN 0.720 nan 8.310 nan 0.000 0.501 72 E N -0.058 120.151 120.200 0.015 0.000 2.358 72 E HA 0.128 4.479 4.350 0.002 0.000 0.195 72 E C -0.603 175.777 176.600 -0.367 0.000 1.010 72 E CA 0.283 56.555 56.400 -0.214 0.000 0.856 72 E CB -0.006 29.471 29.700 -0.371 0.000 0.795 72 E HN 0.594 nan 8.360 nan 0.000 0.504 73 F N 0.593 120.553 119.950 0.016 0.000 2.450 73 F HA 0.179 4.707 4.527 0.001 0.000 0.332 73 F C 1.234 176.999 175.800 -0.058 0.000 1.093 73 F CA -0.776 57.224 58.000 -0.000 0.000 1.003 73 F CB 1.244 40.283 39.000 0.065 0.000 1.151 73 F HN -0.214 nan 8.300 nan 0.000 0.474 74 D N 1.521 121.965 120.400 0.072 0.000 2.289 74 D HA 0.196 4.837 4.640 0.002 0.000 0.207 74 D C 0.339 176.610 176.300 -0.048 0.000 0.966 74 D CA 0.738 54.717 54.000 -0.035 0.000 0.868 74 D CB 0.528 41.251 40.800 -0.129 0.000 0.943 74 D HN 0.451 nan 8.370 nan 0.000 0.514 75 A N 0.151 122.969 122.820 -0.004 0.000 2.604 75 A HA 0.540 4.861 4.320 0.002 0.000 0.295 75 A C -1.382 176.191 177.584 -0.018 0.000 1.067 75 A CA -0.551 51.455 52.037 -0.052 0.000 0.683 75 A CB 1.876 20.799 19.000 -0.128 0.000 1.281 75 A HN -0.101 nan 8.150 nan 0.000 0.407 76 V N 1.158 121.039 119.914 -0.055 0.000 2.531 76 V HA 0.550 4.671 4.120 0.002 0.000 0.301 76 V C -0.610 175.470 176.094 -0.023 0.000 1.034 76 V CA -0.588 61.691 62.300 -0.035 0.000 0.865 76 V CB 1.630 33.436 31.823 -0.028 0.000 0.995 76 V HN 0.744 nan 8.190 nan 0.000 0.424 77 V N 6.117 126.023 119.914 -0.012 0.000 2.398 77 V HA 0.521 4.642 4.120 0.002 0.000 0.286 77 V C -0.195 175.936 176.094 0.062 0.000 1.026 77 V CA -0.374 61.945 62.300 0.031 0.000 0.868 77 V CB 1.720 33.539 31.823 -0.008 0.000 0.982 77 V HN 0.711 nan 8.190 nan 0.000 0.443 78 I N 7.736 128.371 120.570 0.109 0.000 2.428 78 I HA 0.361 4.532 4.170 0.002 0.000 0.279 78 I C -2.238 173.925 176.117 0.077 0.000 1.040 78 I CA -1.726 59.623 61.300 0.082 0.000 1.171 78 I CB 1.792 39.834 38.000 0.070 0.000 1.312 78 I HN 0.433 nan 8.210 nan 0.000 0.470 79 P HA 0.275 nan 4.420 nan 0.000 0.277 79 P C 0.071 177.382 177.300 0.019 0.000 1.271 79 P CA -0.020 63.104 63.100 0.040 0.000 0.795 79 P CB 1.713 33.475 31.700 0.103 0.000 1.101 80 G N -1.595 107.202 108.800 -0.005 0.000 3.134 80 G HA2 0.601 4.562 3.960 0.002 0.000 0.158 80 G HA3 0.601 4.562 3.960 0.002 0.000 0.158 80 G C 0.208 175.080 174.900 -0.047 0.000 1.334 80 G CA -0.274 44.831 45.100 0.007 0.000 1.001 80 G HN 0.835 nan 8.290 nan 0.000 0.600 84 P HA -0.123 nan 4.420 nan 0.000 0.218 84 P C 0.863 178.173 177.300 0.016 0.000 1.148 84 P CA 1.809 64.919 63.100 0.016 0.000 0.822 84 P CB -0.055 31.681 31.700 0.060 0.000 0.784 85 D N -1.028 119.374 120.400 0.004 0.000 2.182 85 D HA -0.106 4.535 4.640 0.002 0.000 0.201 85 D C 0.700 177.002 176.300 0.003 0.000 0.986 85 D CA 0.970 54.974 54.000 0.006 0.000 0.847 85 D CB 0.054 40.848 40.800 -0.011 0.000 0.942 85 D HN -0.030 nan 8.370 nan 0.000 0.467 89 R N 1.133 121.641 120.500 0.014 0.000 2.275 89 R HA 0.164 4.505 4.340 0.002 0.000 0.199 89 R C 0.134 176.442 176.300 0.013 0.000 0.989 89 R CA 0.368 56.475 56.100 0.013 0.000 1.016 89 R CB -0.013 30.293 30.300 0.011 0.000 0.918 89 R HN 0.078 nan 8.270 nan 0.000 0.473 90 N N 1.751 120.458 118.700 0.012 0.000 2.415 90 N HA 0.045 4.786 4.740 0.002 0.000 0.246 90 N C -1.787 173.734 175.510 0.018 0.000 1.078 90 N CA -1.970 51.087 53.050 0.012 0.000 0.942 90 N CB 1.441 39.931 38.487 0.004 0.000 1.140 90 N HN -0.071 nan 8.380 nan 0.000 0.501 91 P HA -0.088 nan 4.420 nan 0.000 0.220 91 P C 0.531 177.852 177.300 0.035 0.000 1.148 91 P CA 0.975 64.090 63.100 0.025 0.000 0.803 91 P CB 0.559 32.272 31.700 0.021 0.000 0.782 92 N N -0.327 118.392 118.700 0.031 0.000 2.188 92 N HA -0.073 4.668 4.740 0.002 0.000 0.184 92 N C 1.717 177.268 175.510 0.070 0.000 1.018 92 N CA 1.546 54.622 53.050 0.043 0.000 0.858 92 N CB -0.938 37.559 38.487 0.016 0.000 0.989 92 N HN 0.184 nan 8.380 nan 0.000 0.426 93 T N 1.575 116.154 114.554 0.042 0.000 2.737 93 T HA -0.037 4.314 4.350 0.002 0.000 0.265 93 T C 2.327 177.092 174.700 0.108 0.000 1.038 93 T CA 0.729 62.866 62.100 0.061 0.000 1.144 93 T CB -0.338 68.536 68.868 0.011 0.000 0.866 93 T HN -0.040 nan 8.240 nan 0.000 0.434 94 V N 1.395 121.350 119.914 0.067 0.000 2.287 94 V HA -0.191 3.931 4.120 0.002 0.000 0.248 94 V C 2.709 178.839 176.094 0.060 0.000 1.053 94 V CA 1.684 64.016 62.300 0.054 0.000 1.027 94 V CB -0.565 31.279 31.823 0.035 0.000 0.646 94 V HN 0.345 nan 8.190 nan 0.000 0.447 95 R N -1.153 119.389 120.500 0.070 0.000 2.073 95 R HA -0.191 4.150 4.340 0.002 0.000 0.234 95 R C 2.287 178.637 176.300 0.083 0.000 1.134 95 R CA 2.089 58.228 56.100 0.065 0.000 0.952 95 R CB -0.466 29.876 30.300 0.069 0.000 0.850 95 R HN 0.524 nan 8.270 nan 0.000 0.433 96 F N 0.894 120.831 119.950 -0.022 0.000 2.095 96 F HA -0.243 4.285 4.527 0.002 0.000 0.298 96 F C 2.004 177.777 175.800 -0.044 0.000 1.104 96 F CA 1.501 59.479 58.000 -0.037 0.000 1.232 96 F CB -0.314 38.647 39.000 -0.064 0.000 0.987 96 F HN -0.226 nan 8.300 nan 0.000 0.475 97 V N 0.291 120.191 119.914 -0.022 0.000 2.358 97 V HA -0.297 3.824 4.120 0.002 0.000 0.246 97 V C 2.286 178.304 176.094 -0.127 0.000 1.047 97 V CA 2.147 64.381 62.300 -0.109 0.000 1.035 97 V CB -0.830 31.001 31.823 0.013 0.000 0.658 97 V HN 0.390 nan 8.190 nan 0.000 0.452 98 Q N -0.171 119.588 119.800 -0.069 0.000 2.084 98 Q HA -0.253 4.088 4.340 0.002 0.000 0.202 98 Q C 2.292 178.238 176.000 -0.091 0.000 0.978 98 Q CA 1.962 57.730 55.803 -0.059 0.000 0.844 98 Q CB -0.188 28.535 28.738 -0.025 0.000 0.898 98 Q HN 0.704 nan 8.270 nan 0.000 0.426 99 E N 0.791 120.919 120.200 -0.120 0.000 2.077 99 E HA -0.081 4.270 4.350 0.002 0.000 0.193 99 E C 0.773 177.262 176.600 -0.186 0.000 0.989 99 E CA 0.435 56.756 56.400 -0.132 0.000 0.800 99 E CB -0.096 29.532 29.700 -0.120 0.000 0.746 99 E HN 0.296 nan 8.360 nan 0.000 0.452 103 Q N 0.265 120.029 119.800 -0.060 0.000 2.444 103 Q HA 0.181 4.522 4.340 0.002 0.000 0.206 103 Q C 0.831 176.802 176.000 -0.049 0.000 0.948 103 Q CA 0.670 56.442 55.803 -0.051 0.000 0.946 103 Q CB 0.986 29.690 28.738 -0.057 0.000 1.027 103 Q HN 0.456 nan 8.270 nan 0.000 0.513 104 G N 1.302 110.070 108.800 -0.052 0.000 2.148 104 G HA2 -0.228 3.733 3.960 0.002 0.000 0.254 104 G HA3 -0.228 3.733 3.960 0.002 0.000 0.254 104 G C -0.078 174.789 174.900 -0.055 0.000 0.981 104 G CA -0.094 44.977 45.100 -0.048 0.000 0.670 104 G HN 0.055 nan 8.290 nan 0.000 0.528 105 K N 0.164 120.524 120.400 -0.067 0.000 2.202 105 K HA 0.453 4.774 4.320 0.002 0.000 0.264 105 K C 1.138 177.692 176.600 -0.077 0.000 1.010 105 K CA -0.639 55.605 56.287 -0.070 0.000 0.940 105 K CB 0.700 33.154 32.500 -0.077 0.000 0.983 105 K HN 0.298 nan 8.250 nan 0.000 0.475 106 L N 1.771 122.945 121.223 -0.081 0.000 2.462 106 L HA 0.083 4.424 4.340 0.002 0.000 0.272 106 L C -0.081 176.738 176.870 -0.085 0.000 1.166 106 L CA -0.413 54.374 54.840 -0.088 0.000 0.880 106 L CB 0.332 42.323 42.059 -0.113 0.000 1.142 106 L HN 0.108 nan 8.230 nan 0.000 0.473 107 V N 3.431 123.303 119.914 -0.069 0.000 2.378 107 V HA 0.600 4.721 4.120 0.002 0.000 0.288 107 V C 0.143 176.227 176.094 -0.017 0.000 1.016 107 V CA -0.499 61.773 62.300 -0.046 0.000 0.840 107 V CB 1.490 33.288 31.823 -0.041 0.000 0.994 107 V HN 0.839 nan 8.190 nan 0.000 0.431 108 A N 4.295 127.118 122.820 0.006 0.000 2.311 108 A HA 0.937 5.258 4.320 0.002 0.000 0.306 108 A C -0.120 177.659 177.584 0.325 0.000 1.189 108 A CA -0.302 51.787 52.037 0.086 0.000 0.791 108 A CB 1.238 20.101 19.000 -0.229 0.000 1.172 108 A HN 1.258 nan 8.150 nan 0.000 0.481 109 A N 2.168 125.206 122.820 0.363 0.000 2.371 109 A HA 0.794 5.115 4.320 0.002 0.000 0.311 109 A C -0.559 177.019 177.584 -0.011 0.000 1.068 109 A CA -0.517 51.631 52.037 0.185 0.000 0.744 109 A CB 1.388 20.445 19.000 0.095 0.000 1.239 109 A HN 1.885 nan 8.150 nan 0.000 0.435 113 G N 2.104 110.958 108.800 0.091 0.000 2.547 113 G HA2 -0.253 3.708 3.960 0.002 0.000 0.221 113 G HA3 -0.253 3.708 3.960 0.002 0.000 0.221 113 G C -0.802 174.132 174.900 0.058 0.000 1.140 113 G CA 1.257 46.391 45.100 0.057 0.000 0.760 113 G HN 0.301 nan 8.290 nan 0.000 0.583 114 P HA -0.063 nan 4.420 nan 0.000 0.226 114 P C 1.692 179.022 177.300 0.050 0.000 1.146 114 P CA 0.907 64.037 63.100 0.051 0.000 0.773 114 P CB -0.039 31.694 31.700 0.055 0.000 0.772 115 Q N -0.886 118.951 119.800 0.061 0.000 2.181 115 Q HA -0.112 4.229 4.340 0.002 0.000 0.205 115 Q C 1.875 177.902 176.000 0.045 0.000 0.980 115 Q CA 1.156 56.994 55.803 0.058 0.000 0.862 115 Q CB -0.538 28.249 28.738 0.082 0.000 0.905 115 Q HN 0.189 nan 8.270 nan 0.000 0.429 116 V N 0.850 120.791 119.914 0.044 0.000 2.427 116 V HA -0.226 3.895 4.120 0.002 0.000 0.248 116 V C 2.069 178.182 176.094 0.032 0.000 1.051 116 V CA 1.357 63.679 62.300 0.037 0.000 1.048 116 V CB -0.435 31.412 31.823 0.039 0.000 0.666 116 V HN 0.342 nan 8.190 nan 0.000 0.456 117 L N -0.694 120.548 121.223 0.032 0.000 2.056 117 L HA -0.123 4.218 4.340 0.002 0.000 0.207 117 L C 2.379 179.262 176.870 0.023 0.000 1.078 117 L CA 1.499 56.354 54.840 0.025 0.000 0.749 117 L CB -0.561 41.515 42.059 0.028 0.000 0.901 117 L HN 0.235 nan 8.230 nan 0.000 0.433 118 I N 0.070 120.656 120.570 0.027 0.000 2.127 118 I HA -0.303 3.869 4.170 0.002 0.000 0.241 118 I C 2.639 178.767 176.117 0.019 0.000 1.075 118 I CA 1.369 62.683 61.300 0.022 0.000 1.334 118 I CB -0.237 37.777 38.000 0.024 0.000 1.040 118 I HN 0.262 nan 8.210 nan 0.000 0.405 119 E N 1.213 121.426 120.200 0.022 0.000 2.118 119 E HA -0.174 4.177 4.350 0.002 0.000 0.195 119 E C 1.977 178.587 176.600 0.017 0.000 0.992 119 E CA 1.501 57.913 56.400 0.020 0.000 0.804 119 E CB -0.394 29.320 29.700 0.022 0.000 0.741 119 E HN 0.439 nan 8.360 nan 0.000 0.458 120 G N -0.487 108.323 108.800 0.016 0.000 2.920 120 G HA2 -0.124 3.837 3.960 0.002 0.000 0.208 120 G HA3 -0.124 3.837 3.960 0.002 0.000 0.208 120 G C -0.138 174.766 174.900 0.007 0.000 1.159 120 G CA 0.432 45.539 45.100 0.011 0.000 0.784 120 G HN 0.342 nan 8.290 nan 0.000 0.535 121 D N -0.983 119.422 120.400 0.009 0.000 2.697 121 D HA -0.162 4.479 4.640 0.002 0.000 0.238 121 D C 1.090 177.393 176.300 0.005 0.000 1.152 121 D CA 0.379 54.384 54.000 0.007 0.000 0.666 121 D CB -1.229 39.574 40.800 0.006 0.000 1.037 121 D HN 0.360 nan 8.370 nan 0.000 0.423 122 L N -0.339 120.888 121.223 0.006 0.000 2.728 122 L HA 0.206 4.548 4.340 0.002 0.000 0.238 122 L C 1.707 178.581 176.870 0.006 0.000 1.143 122 L CA -0.121 54.720 54.840 0.002 0.000 0.937 122 L CB 0.191 42.250 42.059 -0.001 0.000 1.225 122 L HN 0.224 nan 8.230 nan 0.000 0.507 123 L N -0.545 120.685 121.223 0.012 0.000 2.693 123 L HA 0.204 4.545 4.340 0.002 0.000 0.235 123 L C 0.550 177.428 176.870 0.015 0.000 1.127 123 L CA -0.274 54.576 54.840 0.017 0.000 0.914 123 L CB 0.117 42.191 42.059 0.027 0.000 1.193 123 L HN 0.138 nan 8.230 nan 0.000 0.502 124 R N 1.486 121.991 120.500 0.009 0.000 2.402 124 R HA 0.181 4.522 4.340 0.002 0.000 0.331 124 R C 1.106 177.410 176.300 0.006 0.000 1.040 124 R CA 0.734 56.838 56.100 0.008 0.000 0.980 124 R CB -0.323 29.979 30.300 0.005 0.000 0.967 124 R HN 0.386 nan 8.270 nan 0.000 0.440 125 G N 2.182 110.987 108.800 0.009 0.000 2.199 125 G HA2 -0.265 3.696 3.960 0.002 0.000 0.254 125 G HA3 -0.265 3.696 3.960 0.002 0.000 0.254 125 G C 0.180 175.083 174.900 0.005 0.000 0.982 125 G CA -0.078 45.026 45.100 0.006 0.000 0.632 125 G HN 0.404 nan 8.290 nan 0.000 0.529 126 K N 0.810 121.214 120.400 0.007 0.000 2.350 126 K HA 0.280 4.602 4.320 0.002 0.000 0.279 126 K C 0.502 177.104 176.600 0.004 0.000 1.027 126 K CA -0.226 56.064 56.287 0.004 0.000 0.969 126 K CB 1.163 33.667 32.500 0.006 0.000 0.954 126 K HN 0.547 nan 8.250 nan 0.000 0.474 127 Q N 1.262 121.058 119.800 -0.007 0.000 2.296 127 Q HA 0.471 4.812 4.340 0.002 0.000 0.257 127 Q C -1.241 174.741 176.000 -0.031 0.000 0.942 127 Q CA -0.325 55.466 55.803 -0.020 0.000 0.939 127 Q CB 0.968 29.691 28.738 -0.025 0.000 1.198 127 Q HN 0.688 nan 8.270 nan 0.000 0.429 128 A N 2.967 125.755 122.820 -0.053 0.000 2.599 128 A HA 0.729 5.050 4.320 0.002 0.000 0.290 128 A C -1.145 176.328 177.584 -0.186 0.000 1.101 128 A CA -0.523 51.474 52.037 -0.066 0.000 0.674 128 A CB 2.043 21.042 19.000 -0.002 0.000 1.277 128 A HN 0.617 nan 8.150 nan 0.000 0.419 129 T N -1.638 112.808 114.554 -0.179 0.000 2.831 129 T HA 0.884 5.235 4.350 0.002 0.000 0.287 129 T C -0.067 174.615 174.700 -0.030 0.000 1.070 129 T CA 0.325 62.227 62.100 -0.330 0.000 1.010 129 T CB 1.784 70.442 68.868 -0.350 0.000 1.264 129 T HN 2.434 nan 8.240 nan 0.000 0.532 130 G N 0.439 109.298 108.800 0.099 0.000 2.322 130 G HA2 0.407 4.368 3.960 0.002 0.000 0.295 130 G HA3 0.407 4.368 3.960 0.002 0.000 0.295 130 G C -1.778 173.253 174.900 0.218 0.000 1.369 130 G CA -0.866 44.329 45.100 0.158 0.000 0.821 130 G HN 0.650 nan 8.290 nan 0.000 0.536 131 F N 0.675 120.587 119.950 -0.064 0.000 2.572 131 F HA 0.343 4.872 4.527 0.002 0.000 0.370 131 F C 1.765 177.504 175.800 -0.103 0.000 1.103 131 F CA -0.644 57.287 58.000 -0.115 0.000 1.286 131 F CB 1.024 39.866 39.000 -0.264 0.000 1.105 131 F HN 0.384 nan 8.300 nan 0.000 0.583 132 I N 5.505 125.616 120.570 -0.766 0.000 2.315 132 I HA -0.263 3.908 4.170 0.002 0.000 0.251 132 I C 2.144 177.926 176.117 -0.558 0.000 1.125 132 I CA 2.101 63.039 61.300 -0.604 0.000 1.392 132 I CB -0.824 36.842 38.000 -0.555 0.000 1.065 132 I HN 0.737 nan 8.210 nan 0.000 0.424 133 A N 0.559 122.989 122.820 -0.649 0.000 1.978 133 A HA -0.150 4.171 4.320 0.002 0.000 0.220 133 A C 2.156 179.645 177.584 -0.159 0.000 1.170 133 A CA 1.964 53.865 52.037 -0.227 0.000 0.636 133 A CB -1.079 18.004 19.000 0.139 0.000 0.810 133 A HN 0.699 nan 8.150 nan 0.000 0.448 134 I N -2.382 118.062 120.570 -0.210 0.000 3.928 134 I HA 0.119 4.291 4.170 0.002 0.000 0.335 134 I C 1.730 177.709 176.117 -0.230 0.000 1.325 134 I CA 0.835 62.038 61.300 -0.162 0.000 1.107 134 I CB 0.002 37.927 38.000 -0.124 0.000 1.014 134 I HN 0.190 nan 8.210 nan 0.000 0.400 135 S N 1.900 117.348 115.700 -0.420 0.000 2.370 135 S HA -0.182 4.289 4.470 0.002 0.000 0.226 135 S C 1.895 176.213 174.600 -0.469 0.000 1.033 135 S CA 1.143 58.867 58.200 -0.793 0.000 1.011 135 S CB -0.514 61.909 63.200 -1.294 0.000 0.852 135 S HN 0.574 nan 8.310 nan 0.000 0.457 136 K N 1.331 121.553 120.400 -0.297 0.000 2.148 136 K HA 0.019 4.340 4.320 0.002 0.000 0.204 136 K C 0.346 176.879 176.600 -0.111 0.000 1.050 136 K CA 0.956 57.139 56.287 -0.174 0.000 0.942 136 K CB -0.288 32.136 32.500 -0.127 0.000 0.724 136 K HN 0.515 nan 8.250 nan 0.000 0.446 141 A N 0.711 123.533 122.820 0.003 0.000 2.238 141 A HA 0.542 4.863 4.320 0.002 0.000 0.208 141 A C 1.478 179.070 177.584 0.013 0.000 1.177 141 A CA 1.420 53.463 52.037 0.009 0.000 0.804 141 A CB -0.483 18.525 19.000 0.013 0.000 0.823 141 A HN 0.627 nan 8.150 nan 0.000 0.482 142 G N -2.302 106.507 108.800 0.014 0.000 2.159 142 G HA2 0.129 4.090 3.960 0.002 0.000 0.227 142 G HA3 0.129 4.090 3.960 0.002 0.000 0.227 142 G C 0.351 175.266 174.900 0.024 0.000 0.986 142 G CA 0.161 45.270 45.100 0.016 0.000 0.651 142 G HN 1.529 nan 8.290 nan 0.000 0.523 143 A N 0.051 122.893 122.820 0.037 0.000 2.340 143 A HA 0.570 4.891 4.320 0.002 0.000 0.268 143 A C 0.224 177.847 177.584 0.065 0.000 1.100 143 A CA 0.445 52.513 52.037 0.052 0.000 0.803 143 A CB 0.590 19.637 19.000 0.078 0.000 1.043 143 A HN 0.469 nan 8.150 nan 0.000 0.488 144 D N 1.177 121.605 120.400 0.048 0.000 2.453 144 D HA 0.194 4.835 4.640 0.002 0.000 0.223 144 D C -0.746 175.587 176.300 0.054 0.000 1.183 144 D CA 0.042 54.069 54.000 0.046 0.000 0.933 144 D CB -0.336 40.474 40.800 0.016 0.000 1.038 144 D HN 0.370 nan 8.370 nan 0.000 0.513 145 Y N 4.374 124.663 120.300 -0.019 0.000 2.402 145 Y HA 0.309 4.860 4.550 0.002 0.000 0.333 145 Y C -0.746 175.139 175.900 -0.025 0.000 1.076 145 Y CA -0.137 57.948 58.100 -0.024 0.000 1.299 145 Y CB 0.390 38.830 38.460 -0.033 0.000 1.197 145 Y HN 0.285 nan 8.280 nan 0.000 0.517 146 L N 5.629 126.499 121.223 -0.588 0.000 2.346 146 L HA 0.291 4.632 4.340 0.002 0.000 0.274 146 L C -0.762 175.742 176.870 -0.610 0.000 1.007 146 L CA -1.130 53.471 54.840 -0.400 0.000 0.818 146 L CB 1.717 43.634 42.059 -0.237 0.000 1.284 146 L HN 0.529 nan 8.230 nan 0.000 0.424 147 D N 2.604 122.849 120.400 -0.259 0.000 2.522 147 D HA 0.192 4.833 4.640 0.002 0.000 0.218 147 D C -0.622 175.601 176.300 -0.127 0.000 1.149 147 D CA 0.124 54.035 54.000 -0.148 0.000 0.981 147 D CB 0.381 41.186 40.800 0.008 0.000 1.041 147 D HN 0.310 nan 8.370 nan 0.000 0.518 148 E N 0.906 121.006 120.200 -0.167 0.000 2.367 148 E HA 0.412 4.763 4.350 0.002 0.000 0.273 148 E C 0.311 176.851 176.600 -0.100 0.000 0.903 148 E CA -0.845 55.486 56.400 -0.114 0.000 0.764 148 E CB 1.844 31.473 29.700 -0.119 0.000 1.252 148 E HN 0.220 nan 8.360 nan 0.000 0.446 149 A N 1.944 124.714 122.820 -0.083 0.000 1.933 149 A HA -0.060 4.261 4.320 0.002 0.000 0.218 149 A C 0.719 178.256 177.584 -0.079 0.000 1.175 149 A CA 1.295 53.279 52.037 -0.089 0.000 0.628 149 A CB 0.084 19.007 19.000 -0.128 0.000 0.814 149 A HN 0.304 nan 8.150 nan 0.000 0.444 150 L N -0.879 120.300 121.223 -0.073 0.000 2.464 150 L HA 0.600 4.941 4.340 0.002 0.000 0.266 150 L C -1.471 175.374 176.870 -0.042 0.000 0.965 150 L CA -0.504 54.314 54.840 -0.037 0.000 0.833 150 L CB 2.438 44.465 42.059 -0.053 0.000 1.296 150 L HN -0.079 nan 8.230 nan 0.000 0.405 151 V N 5.259 125.157 119.914 -0.026 0.000 2.483 151 V HA 0.615 4.737 4.120 0.002 0.000 0.297 151 V C -0.709 175.377 176.094 -0.014 0.000 1.027 151 V CA -0.704 61.574 62.300 -0.037 0.000 0.855 151 V CB 1.905 33.688 31.823 -0.068 0.000 0.995 151 V HN 0.493 nan 8.190 nan 0.000 0.424 152 V N 3.327 123.230 119.914 -0.018 0.000 2.409 152 V HA 0.515 4.636 4.120 0.002 0.000 0.291 152 V C -0.670 175.414 176.094 -0.018 0.000 1.020 152 V CA -0.306 61.984 62.300 -0.016 0.000 0.848 152 V CB 1.845 33.657 31.823 -0.019 0.000 0.990 152 V HN 0.903 nan 8.190 nan 0.000 0.430 153 D N 3.737 124.127 120.400 -0.016 0.000 2.404 153 D HA 0.530 5.171 4.640 0.002 0.000 0.267 153 D C 0.721 177.011 176.300 -0.017 0.000 1.194 153 D CA 0.989 54.980 54.000 -0.016 0.000 0.910 153 D CB 1.140 41.932 40.800 -0.014 0.000 1.090 153 D HN 0.779 nan 8.370 nan 0.000 0.511 154 G N 4.385 113.174 108.800 -0.019 0.000 2.574 154 G HA2 -0.376 3.585 3.960 0.002 0.000 0.301 154 G HA3 -0.376 3.585 3.960 0.002 0.000 0.301 154 G C 0.894 175.777 174.900 -0.028 0.000 1.166 154 G CA 0.460 45.547 45.100 -0.021 0.000 0.971 154 G HN 0.575 nan 8.290 nan 0.000 0.542 155 N N 0.923 119.604 118.700 -0.032 0.000 2.398 155 N HA 0.259 5.000 4.740 0.002 0.000 0.188 155 N C 0.709 176.195 175.510 -0.040 0.000 1.122 155 N CA 0.788 53.813 53.050 -0.042 0.000 0.866 155 N CB 0.289 38.748 38.487 -0.047 0.000 0.970 155 N HN 0.728 nan 8.380 nan 0.000 0.462 156 L N 1.244 122.451 121.223 -0.027 0.000 2.264 156 L HA 0.519 4.860 4.340 0.002 0.000 0.289 156 L C -0.862 176.006 176.870 -0.004 0.000 1.044 156 L CA -0.611 54.222 54.840 -0.012 0.000 0.807 156 L CB 0.744 42.801 42.059 -0.004 0.000 1.192 156 L HN -0.015 nan 8.230 nan 0.000 0.425 157 I N 4.666 125.242 120.570 0.011 0.000 2.406 157 I HA 0.513 4.684 4.170 0.002 0.000 0.290 157 I C -0.264 175.950 176.117 0.161 0.000 0.999 157 I CA -0.385 60.935 61.300 0.034 0.000 1.124 157 I CB 1.998 39.954 38.000 -0.073 0.000 1.289 157 I HN 0.694 nan 8.210 nan 0.000 0.441 158 T N 1.068 115.715 114.554 0.155 0.000 2.906 158 T HA 0.748 5.100 4.350 0.002 0.000 0.295 158 T C -0.503 174.269 174.700 0.121 0.000 1.061 158 T CA -0.709 61.488 62.100 0.162 0.000 1.000 158 T CB 2.104 71.004 68.868 0.053 0.000 1.103 158 T HN 0.430 nan 8.240 nan 0.000 0.486 159 S N -0.419 115.276 115.700 -0.008 0.000 2.685 159 S HA 0.527 4.998 4.470 0.002 0.000 0.282 159 S C 0.648 175.174 174.600 -0.123 0.000 1.159 159 S CA -1.081 57.065 58.200 -0.091 0.000 0.833 159 S CB 2.333 65.447 63.200 -0.142 0.000 1.151 159 S HN 0.783 nan 8.310 nan 0.000 0.485 160 R N 0.670 121.128 120.500 -0.070 0.000 2.146 160 R HA 0.267 4.609 4.340 0.002 0.000 0.206 160 R C 0.279 176.632 176.300 0.088 0.000 1.049 160 R CA 0.467 56.587 56.100 0.033 0.000 1.029 160 R CB 0.256 30.595 30.300 0.065 0.000 0.949 160 R HN 0.786 nan 8.270 nan 0.000 0.471 161 E N -1.340 118.864 120.200 0.008 0.000 2.432 161 E HA 0.155 4.506 4.350 0.002 0.000 0.279 161 E C -2.653 173.934 176.600 -0.021 0.000 1.099 161 E CA -1.733 54.677 56.400 0.017 0.000 0.859 161 E CB 1.445 31.229 29.700 0.139 0.000 1.402 161 E HN -0.320 nan 8.360 nan 0.000 0.451 162 P HA -0.136 nan 4.420 nan 0.000 0.216 162 P C 1.373 178.723 177.300 0.083 0.000 1.150 162 P CA 2.407 65.521 63.100 0.024 0.000 0.843 162 P CB -0.155 31.555 31.700 0.018 0.000 0.787 163 G N -0.238 108.622 108.800 0.101 0.000 2.462 163 G HA2 -0.230 3.731 3.960 0.002 0.000 0.220 163 G HA3 -0.230 3.731 3.960 0.002 0.000 0.220 163 G C 0.966 175.918 174.900 0.087 0.000 1.121 163 G CA 0.889 46.066 45.100 0.127 0.000 0.758 163 G HN 0.235 nan 8.290 nan 0.000 0.559 164 D N -0.050 120.370 120.400 0.034 0.000 2.339 164 D HA 0.111 4.752 4.640 0.002 0.000 0.217 164 D C 2.405 178.727 176.300 0.038 0.000 1.050 164 D CA -0.149 53.840 54.000 -0.018 0.000 0.856 164 D CB 0.263 41.031 40.800 -0.052 0.000 0.922 164 D HN 0.288 nan 8.370 nan 0.000 0.518 165 L N 0.819 122.103 121.223 0.102 0.000 2.079 165 L HA -0.172 4.169 4.340 0.002 0.000 0.210 165 L C 2.496 179.561 176.870 0.326 0.000 1.081 165 L CA 1.118 56.079 54.840 0.202 0.000 0.752 165 L CB -0.342 41.831 42.059 0.190 0.000 0.896 165 L HN 0.014 nan 8.230 nan 0.000 0.433 166 A N 0.143 123.163 122.820 0.332 0.000 1.877 166 A HA -0.245 4.076 4.320 0.002 0.000 0.216 166 A C 2.286 180.080 177.584 0.351 0.000 1.186 166 A CA 1.875 54.218 52.037 0.508 0.000 0.620 166 A CB -0.662 18.659 19.000 0.534 0.000 0.822 166 A HN 0.411 nan 8.150 nan 0.000 0.443 167 I N -2.051 118.424 120.570 -0.158 0.000 2.252 167 I HA -0.163 4.008 4.170 0.002 0.000 0.245 167 I C 2.228 178.300 176.117 -0.076 0.000 1.102 167 I CA 1.470 62.449 61.300 -0.535 0.000 1.385 167 I CB -0.154 37.246 38.000 -0.999 0.000 1.064 167 I HN 0.389 nan 8.210 nan 0.000 0.414 168 F N 1.512 121.393 119.950 -0.114 0.000 2.069 168 F HA -0.292 4.236 4.527 0.001 0.000 0.298 168 F C 2.400 178.181 175.800 -0.031 0.000 1.113 168 F CA 2.520 60.483 58.000 -0.060 0.000 1.214 168 F CB -0.887 38.089 39.000 -0.040 0.000 0.978 168 F HN 0.018 nan 8.300 nan 0.000 0.474 169 T N -0.685 113.892 114.554 0.039 0.000 2.777 169 T HA -0.164 4.187 4.350 0.002 0.000 0.266 169 T C 1.880 176.517 174.700 -0.105 0.000 1.040 169 T CA 1.953 63.951 62.100 -0.171 0.000 1.141 169 T CB -0.713 68.014 68.868 -0.235 0.000 0.868 169 T HN 0.309 nan 8.240 nan 0.000 0.444 170 T N 2.052 116.698 114.554 0.153 0.000 2.720 170 T HA -0.066 4.285 4.350 0.002 0.000 0.268 170 T C 2.387 177.158 174.700 0.118 0.000 1.037 170 T CA 1.207 63.470 62.100 0.271 0.000 1.144 170 T CB -0.530 68.638 68.868 0.500 0.000 0.864 170 T HN 0.447 nan 8.240 nan 0.000 0.444 171 A N 0.898 123.726 122.820 0.013 0.000 1.902 171 A HA -0.002 4.319 4.320 0.002 0.000 0.217 171 A C 2.266 179.789 177.584 -0.103 0.000 1.181 171 A CA 1.139 53.151 52.037 -0.042 0.000 0.623 171 A CB -0.689 18.262 19.000 -0.083 0.000 0.818 171 A HN 0.526 nan 8.150 nan 0.000 0.443 172 I N -0.430 120.014 120.570 -0.210 0.000 2.163 172 I HA -0.253 3.918 4.170 0.002 0.000 0.240 172 I C 2.409 178.456 176.117 -0.115 0.000 1.081 172 I CA 1.178 62.335 61.300 -0.239 0.000 1.353 172 I CB -0.429 37.344 38.000 -0.379 0.000 1.054 172 I HN 0.272 nan 8.210 nan 0.000 0.407 173 L N 0.573 121.776 121.223 -0.033 0.000 2.043 173 L HA -0.257 4.084 4.340 0.002 0.000 0.212 173 L C 2.864 179.852 176.870 0.197 0.000 1.075 173 L CA 1.950 56.882 54.840 0.154 0.000 0.752 173 L CB -0.793 41.431 42.059 0.274 0.000 0.891 173 L HN 0.411 nan 8.230 nan 0.000 0.432 174 S N -0.098 115.682 115.700 0.132 0.000 2.368 174 S HA -0.206 4.265 4.470 0.002 0.000 0.225 174 S C 2.041 176.677 174.600 0.060 0.000 1.030 174 S CA 0.890 59.154 58.200 0.107 0.000 0.999 174 S CB -0.442 62.808 63.200 0.084 0.000 0.844 174 S HN 0.374 nan 8.310 nan 0.000 0.459 175 R N 0.711 121.217 120.500 0.011 0.000 2.237 175 R HA 0.246 4.587 4.340 0.002 0.000 0.219 175 R C 1.587 177.860 176.300 -0.045 0.000 1.080 175 R CA 0.840 56.926 56.100 -0.023 0.000 0.995 175 R CB -0.453 29.815 30.300 -0.054 0.000 0.875 175 R HN 0.435 nan 8.270 nan 0.000 0.462 176 L N -0.375 120.814 121.223 -0.057 0.000 2.612 176 L HA 0.196 4.537 4.340 0.002 0.000 0.230 176 L C 0.956 177.860 176.870 0.057 0.000 1.140 176 L CA 0.259 55.014 54.840 -0.142 0.000 0.896 176 L CB 0.304 42.070 42.059 -0.487 0.000 1.065 176 L HN 0.405 nan 8.230 nan 0.000 0.447 177 G N -0.341 108.535 108.800 0.127 0.000 2.132 177 G HA2 -0.358 3.603 3.960 0.002 0.000 0.234 177 G HA3 -0.358 3.603 3.960 0.002 0.000 0.234 177 G C -0.136 174.927 174.900 0.272 0.000 0.989 177 G CA -0.227 44.974 45.100 0.169 0.000 0.676 177 G HN 0.348 nan 8.290 nan 0.000 0.522 178 Y N 0.512 120.927 120.300 0.191 0.000 2.555 178 Y HA 0.522 5.073 4.550 0.001 0.000 0.326 178 Y C 0.848 176.822 175.900 0.124 0.000 0.984 178 Y CA -0.354 57.844 58.100 0.163 0.000 1.298 178 Y CB 1.218 39.808 38.460 0.216 0.000 1.094 178 Y HN 0.229 nan 8.280 nan 0.000 0.500 179 G N 2.712 111.431 108.800 -0.135 0.000 4.044 179 G HA2 0.489 4.450 3.960 0.002 0.000 0.297 179 G HA3 0.489 4.450 3.960 0.002 0.000 0.297 179 G C 0.022 174.782 174.900 -0.234 0.000 1.101 179 G CA 0.136 45.175 45.100 -0.102 0.000 0.884 179 G HN 0.926 nan 8.290 nan 0.000 0.538 185 L N 2.156 123.341 121.223 -0.063 0.000 2.386 185 L HA 0.566 4.908 4.340 0.002 0.000 0.271 185 L C -2.305 174.549 176.870 -0.026 0.000 0.993 185 L CA -2.068 52.771 54.840 -0.002 0.000 0.819 185 L CB 2.036 44.166 42.059 0.119 0.000 1.294 185 L HN 0.125 nan 8.230 nan 0.000 0.414 186 P HA 0.079 nan 4.420 nan 0.000 0.274 186 P C -1.071 176.270 177.300 0.069 0.000 1.246 186 P CA -0.414 62.623 63.100 -0.105 0.000 0.795 186 P CB 0.835 32.300 31.700 -0.391 0.000 1.006 187 D N 0.460 120.905 120.400 0.076 0.000 2.345 187 D HA -0.032 4.609 4.640 0.002 0.000 0.247 187 D C 1.317 177.792 176.300 0.291 0.000 1.108 187 D CA -0.092 53.994 54.000 0.144 0.000 0.894 187 D CB 1.063 41.913 40.800 0.085 0.000 1.203 187 D HN 0.474 nan 8.370 nan 0.000 0.430 188 E N 2.869 123.239 120.200 0.283 0.000 2.265 188 E HA -0.192 4.159 4.350 0.002 0.000 0.196 188 E C 0.713 177.454 176.600 0.235 0.000 0.996 188 E CA 0.775 57.347 56.400 0.286 0.000 0.832 188 E CB 0.082 29.851 29.700 0.115 0.000 0.756 188 E HN 0.231 nan 8.360 nan 0.000 0.491 189 K N 1.240 121.744 120.400 0.173 0.000 2.444 189 K HA 0.034 4.355 4.320 0.002 0.000 0.193 189 K C 0.154 176.842 176.600 0.148 0.000 1.024 189 K CA 0.051 56.416 56.287 0.130 0.000 1.077 189 K CB -0.079 32.467 32.500 0.077 0.000 0.833 189 K HN 0.146 nan 8.250 nan 0.000 0.517 190 D N 1.421 121.938 120.400 0.195 0.000 2.382 190 D HA -0.039 4.603 4.640 0.002 0.000 0.259 190 D C 0.733 177.131 176.300 0.163 0.000 1.224 190 D CA 0.166 54.242 54.000 0.125 0.000 0.894 190 D CB 0.732 41.555 40.800 0.038 0.000 1.127 190 D HN -0.189 nan 8.370 nan 0.000 0.487 191 R N 3.104 123.664 120.500 0.100 0.000 2.276 191 R HA 0.045 4.386 4.340 0.002 0.000 0.203 191 R C 0.857 177.205 176.300 0.081 0.000 1.017 191 R CA 0.464 56.626 56.100 0.102 0.000 1.010 191 R CB -0.492 29.846 30.300 0.063 0.000 0.900 191 R HN 0.555 nan 8.270 nan 0.000 0.469 192 N N -0.320 118.394 118.700 0.023 0.000 2.159 192 N HA 0.265 5.006 4.740 0.002 0.000 0.217 192 N C -0.067 175.370 175.510 -0.121 0.000 1.223 192 N CA 0.219 53.257 53.050 -0.020 0.000 0.896 192 N CB 0.874 39.346 38.487 -0.025 0.000 1.064 192 N HN 0.332 nan 8.380 nan 0.000 0.518 193 A N 1.130 123.790 122.820 -0.266 0.000 2.498 193 A HA 0.057 4.378 4.320 0.002 0.000 0.239 193 A C 0.393 177.618 177.584 -0.599 0.000 1.068 193 A CA 0.186 51.852 52.037 -0.619 0.000 0.766 193 A CB 0.146 18.388 19.000 -1.262 0.000 1.003 193 A HN 0.171 nan 8.150 nan 0.000 0.497 194 E N 2.332 122.240 120.200 -0.487 0.000 1.892 194 E HA 0.086 4.437 4.350 0.002 0.000 0.271 194 E C -0.309 176.061 176.600 -0.383 0.000 1.146 194 E CA -0.161 56.050 56.400 -0.314 0.000 1.096 194 E CB 0.120 29.634 29.700 -0.310 0.000 1.155 194 E HN 0.842 nan 8.360 nan 0.000 0.458 195 W N 2.025 123.309 121.300 -0.027 0.000 2.342 195 W HA -0.219 4.443 4.660 0.003 0.000 0.297 195 W C 2.205 178.727 176.519 0.005 0.000 1.213 195 W CA 0.428 57.774 57.345 0.001 0.000 1.251 195 W CB -0.263 29.255 29.460 0.096 0.000 1.136 195 W HN 0.663 nan 8.180 nan 0.000 0.526 196 W N 1.511 122.955 121.300 0.241 0.000 2.350 196 W HA -0.148 4.512 4.660 0.000 0.000 0.289 196 W C 1.196 177.761 176.519 0.078 0.000 1.215 196 W CA 1.276 58.724 57.345 0.172 0.000 1.236 196 W CB -1.215 28.347 29.460 0.170 0.000 1.130 196 W HN 0.011 nan 8.180 nan 0.000 0.541 197 K N 0.921 120.764 120.400 -0.928 0.000 2.097 197 K HA -0.104 4.217 4.320 0.002 0.000 0.205 197 K C 2.316 178.613 176.600 -0.506 0.000 1.050 197 K CA 1.726 57.436 56.287 -0.962 0.000 0.938 197 K CB -0.413 31.452 32.500 -1.057 0.000 0.718 197 K HN 0.224 nan 8.250 nan 0.000 0.442 198 L N 0.551 121.504 121.223 -0.450 0.000 2.027 198 L HA -0.161 4.180 4.340 0.002 0.000 0.206 198 L C 2.659 179.180 176.870 -0.581 0.000 1.074 198 L CA 1.131 55.560 54.840 -0.685 0.000 0.745 198 L CB -0.663 41.036 42.059 -0.600 0.000 0.898 198 L HN 0.191 nan 8.230 nan 0.000 0.433 199 A N 0.033 122.823 122.820 -0.049 0.000 1.908 199 A HA -0.304 4.017 4.320 0.002 0.000 0.218 199 A C 1.973 179.664 177.584 0.178 0.000 1.181 199 A CA 2.198 54.371 52.037 0.227 0.000 0.627 199 A CB -0.679 18.510 19.000 0.316 0.000 0.818 199 A HN 0.465 nan 8.150 nan 0.000 0.445 200 D N -0.026 120.447 120.400 0.120 0.000 2.104 200 D HA -0.082 4.559 4.640 0.002 0.000 0.194 200 D C 2.030 178.358 176.300 0.046 0.000 0.994 200 D CA 1.853 55.938 54.000 0.141 0.000 0.830 200 D CB -0.323 40.598 40.800 0.202 0.000 0.959 200 D HN 0.331 nan 8.370 nan 0.000 0.452 201 A N -0.242 122.504 122.820 -0.123 0.000 1.972 201 A HA -0.139 4.182 4.320 0.002 0.000 0.219 201 A C 1.615 179.219 177.584 0.032 0.000 1.169 201 A CA 1.060 53.008 52.037 -0.147 0.000 0.635 201 A CB -0.932 17.846 19.000 -0.369 0.000 0.810 201 A HN 0.440 nan 8.150 nan 0.000 0.446 202 W N -1.124 120.225 121.300 0.082 0.000 3.353 202 W HA 0.412 5.073 4.660 0.003 0.000 0.304 202 W C 1.359 177.932 176.519 0.089 0.000 1.273 202 W CA 0.268 57.662 57.345 0.081 0.000 1.773 202 W CB -0.941 28.574 29.460 0.091 0.000 1.095 202 W HN 0.609 nan 8.180 nan 0.000 0.676 203 G N -0.281 108.681 108.800 0.269 0.000 2.148 203 G HA2 -0.171 3.790 3.960 0.002 0.000 0.203 203 G HA3 -0.171 3.790 3.960 0.002 0.000 0.203 203 G C 0.636 175.653 174.900 0.194 0.000 0.993 203 G CA -0.252 44.971 45.100 0.205 0.000 0.661 203 G HN 0.469 nan 8.290 nan 0.000 0.518 204 G N 0.062 108.994 108.800 0.220 0.000 2.630 204 G HA2 0.563 4.524 3.960 0.002 0.000 0.223 204 G HA3 0.563 4.524 3.960 0.002 0.000 0.223 204 G C 0.581 175.607 174.900 0.210 0.000 1.434 204 G CA 0.475 45.702 45.100 0.212 0.000 1.057 204 G HN 0.927 nan 8.290 nan 0.000 0.570 205 S N 0.219 116.065 115.700 0.243 0.000 2.549 205 S HA 0.339 4.810 4.470 0.002 0.000 0.286 205 S C 0.941 175.708 174.600 0.278 0.000 1.314 205 S CA -0.006 58.354 58.200 0.266 0.000 1.062 205 S CB 0.696 64.110 63.200 0.357 0.000 0.865 205 S HN 0.900 nan 8.310 nan 0.000 0.498 206 T N 0.412 115.096 114.554 0.217 0.000 2.788 206 T HA 0.287 4.639 4.350 0.002 0.000 0.287 206 T C 1.154 175.918 174.700 0.107 0.000 1.007 206 T CA -0.699 61.524 62.100 0.205 0.000 1.005 206 T CB 0.566 69.518 68.868 0.141 0.000 1.012 206 T HN 0.565 nan 8.240 nan 0.000 0.530 207 K N 0.583 121.029 120.400 0.076 0.000 2.063 207 K HA -0.050 4.271 4.320 0.002 0.000 0.208 207 K C 2.431 178.932 176.600 -0.165 0.000 1.048 207 K CA 1.639 57.781 56.287 -0.242 0.000 0.928 207 K CB -1.107 31.324 32.500 -0.115 0.000 0.713 207 K HN 0.795 nan 8.250 nan 0.000 0.442 208 G N 0.936 109.712 108.800 -0.039 0.000 2.440 208 G HA2 -0.275 3.686 3.960 0.002 0.000 0.218 208 G HA3 -0.275 3.686 3.960 0.002 0.000 0.218 208 G C 1.038 175.936 174.900 -0.004 0.000 1.154 208 G CA 1.194 46.282 45.100 -0.020 0.000 0.767 208 G HN 0.330 nan 8.290 nan 0.000 0.552 209 D N 0.755 121.187 120.400 0.053 0.000 2.092 209 D HA -0.103 4.538 4.640 0.002 0.000 0.193 209 D C 2.586 178.910 176.300 0.040 0.000 0.994 209 D CA 0.761 54.855 54.000 0.157 0.000 0.828 209 D CB -0.275 40.689 40.800 0.272 0.000 0.963 209 D HN 0.380 nan 8.370 nan 0.000 0.450 210 I N 0.606 121.115 120.570 -0.101 0.000 2.179 210 I HA -0.232 3.939 4.170 0.002 0.000 0.242 210 I C 2.536 178.460 176.117 -0.320 0.000 1.088 210 I CA 0.617 61.711 61.300 -0.344 0.000 1.357 210 I CB -0.245 37.546 38.000 -0.348 0.000 1.051 210 I HN -0.126 nan 8.210 nan 0.000 0.409 211 V N 0.726 120.499 119.914 -0.235 0.000 2.392 211 V HA -0.307 3.814 4.120 0.002 0.000 0.249 211 V C 2.637 178.675 176.094 -0.094 0.000 1.059 211 V CA 1.975 64.176 62.300 -0.165 0.000 1.051 211 V CB -0.793 30.943 31.823 -0.146 0.000 0.658 211 V HN 0.397 nan 8.190 nan 0.000 0.455 212 R N 0.079 120.536 120.500 -0.071 0.000 2.073 212 R HA -0.132 4.210 4.340 0.002 0.000 0.234 212 R C 2.388 178.678 176.300 -0.017 0.000 1.134 212 R CA 1.764 57.858 56.100 -0.010 0.000 0.952 212 R CB -0.758 29.570 30.300 0.046 0.000 0.850 212 R HN 0.543 nan 8.270 nan 0.000 0.433 213 G N 0.763 109.478 108.800 -0.141 0.000 2.421 213 G HA2 -0.236 3.725 3.960 0.002 0.000 0.216 213 G HA3 -0.236 3.725 3.960 0.002 0.000 0.216 213 G C 1.443 176.366 174.900 0.038 0.000 1.171 213 G CA 0.678 45.669 45.100 -0.182 0.000 0.775 213 G HN 0.231 nan 8.290 nan 0.000 0.543 214 L N 0.519 121.804 121.223 0.103 0.000 2.042 214 L HA -0.108 4.233 4.340 0.002 0.000 0.210 214 L C 2.736 179.691 176.870 0.143 0.000 1.076 214 L CA 0.950 55.920 54.840 0.217 0.000 0.749 214 L CB -0.411 41.693 42.059 0.074 0.000 0.893 214 L HN 0.138 nan 8.230 nan 0.000 0.432 215 N N -0.663 118.077 118.700 0.066 0.000 2.166 215 N HA -0.141 4.600 4.740 0.002 0.000 0.186 215 N C 1.818 177.374 175.510 0.077 0.000 1.019 215 N CA 1.780 54.868 53.050 0.065 0.000 0.856 215 N CB -0.357 38.153 38.487 0.039 0.000 0.993 215 N HN 0.314 nan 8.380 nan 0.000 0.426 216 T N 1.040 115.628 114.554 0.058 0.000 2.708 216 T HA -0.059 4.293 4.350 0.002 0.000 0.266 216 T C 1.997 176.725 174.700 0.047 0.000 1.037 216 T CA 1.402 63.528 62.100 0.043 0.000 1.146 216 T CB -0.311 68.562 68.868 0.008 0.000 0.865 216 T HN 0.328 nan 8.240 nan 0.000 0.435 217 A N 1.320 124.175 122.820 0.059 0.000 1.877 217 A HA -0.019 4.302 4.320 0.002 0.000 0.216 217 A C 2.251 179.906 177.584 0.118 0.000 1.186 217 A CA 1.345 53.444 52.037 0.103 0.000 0.620 217 A CB -0.845 18.320 19.000 0.275 0.000 0.822 217 A HN 0.397 nan 8.150 nan 0.000 0.443 218 L N 0.216 121.516 121.223 0.128 0.000 2.017 218 L HA -0.023 4.318 4.340 0.002 0.000 0.208 218 L C 2.399 179.312 176.870 0.071 0.000 1.073 218 L CA 2.438 57.340 54.840 0.102 0.000 0.745 218 L CB -1.220 40.900 42.059 0.103 0.000 0.894 218 L HN 0.299 nan 8.230 nan 0.000 0.432 219 G N -1.092 107.772 108.800 0.107 0.000 2.440 219 G HA2 -0.228 3.733 3.960 0.002 0.000 0.218 219 G HA3 -0.228 3.733 3.960 0.002 0.000 0.218 219 G C 1.510 176.417 174.900 0.012 0.000 1.154 219 G CA 0.631 45.827 45.100 0.159 0.000 0.767 219 G HN 0.613 nan 8.290 nan 0.000 0.552 220 G N 0.418 109.242 108.800 0.041 0.000 2.418 220 G HA2 -0.103 3.858 3.960 0.002 0.000 0.217 220 G HA3 -0.103 3.858 3.960 0.002 0.000 0.217 220 G C 1.666 176.579 174.900 0.021 0.000 1.158 220 G CA 1.026 46.148 45.100 0.035 0.000 0.771 220 G HN 0.379 nan 8.290 nan 0.000 0.545 221 E N 0.671 120.880 120.200 0.015 0.000 2.072 221 E HA -0.050 4.301 4.350 0.002 0.000 0.191 221 E C 2.712 179.246 176.600 -0.109 0.000 0.985 221 E CA 0.456 56.861 56.400 0.008 0.000 0.801 221 E CB -0.266 29.481 29.700 0.078 0.000 0.750 221 E HN 0.391 nan 8.360 nan 0.000 0.452 222 R N -0.071 120.307 120.500 -0.202 0.000 2.091 222 R HA -0.179 4.162 4.340 0.002 0.000 0.238 222 R C 2.405 178.353 176.300 -0.587 0.000 1.136 222 R CA 1.476 57.356 56.100 -0.367 0.000 0.959 222 R CB -0.566 29.485 30.300 -0.414 0.000 0.856 222 R HN 0.222 nan 8.270 nan 0.000 0.437 223 Y N 1.873 121.653 120.300 -0.867 0.000 2.097 223 Y HA -0.296 4.255 4.550 0.002 0.000 0.282 223 Y C 2.650 178.370 175.900 -0.300 0.000 1.152 223 Y CA 2.025 59.757 58.100 -0.613 0.000 1.136 223 Y CB -0.417 37.838 38.460 -0.342 0.000 0.975 223 Y HN 0.098 nan 8.280 nan 0.000 0.498 224 S N -0.107 115.482 115.700 -0.185 0.000 2.399 224 S HA -0.199 4.272 4.470 0.002 0.000 0.231 224 S C 1.948 176.370 174.600 -0.297 0.000 1.022 224 S CA 1.213 59.302 58.200 -0.186 0.000 0.983 224 S CB -1.042 62.160 63.200 0.003 0.000 0.803 224 S HN 0.472 nan 8.310 nan 0.000 0.480 225 L N 2.076 123.134 121.223 -0.275 0.000 2.017 225 L HA -0.012 4.329 4.340 0.002 0.000 0.208 225 L C 2.526 179.203 176.870 -0.321 0.000 1.073 225 L CA 1.934 56.621 54.840 -0.254 0.000 0.745 225 L CB -0.828 41.112 42.059 -0.197 0.000 0.894 225 L HN 0.143 nan 8.230 nan 0.000 0.432 226 E N 0.100 120.071 120.200 -0.380 0.000 2.077 226 E HA -0.210 4.141 4.350 0.002 0.000 0.193 226 E C 2.185 178.469 176.600 -0.525 0.000 0.989 226 E CA 1.370 57.543 56.400 -0.378 0.000 0.800 226 E CB -0.531 28.973 29.700 -0.327 0.000 0.746 226 E HN 0.645 nan 8.360 nan 0.000 0.452 227 A N 1.305 123.674 122.820 -0.752 0.000 1.877 227 A HA -0.140 4.181 4.320 0.002 0.000 0.216 227 A C 2.411 179.223 177.584 -1.286 0.000 1.186 227 A CA 1.116 52.528 52.037 -1.042 0.000 0.620 227 A CB -0.779 17.640 19.000 -0.968 0.000 0.822 227 A HN 0.168 nan 8.150 nan 0.000 0.443 228 L N -0.659 120.112 121.223 -0.753 0.000 2.083 228 L HA -0.223 4.118 4.340 0.002 0.000 0.209 228 L C 2.621 179.267 176.870 -0.374 0.000 1.083 228 L CA 1.693 56.236 54.840 -0.495 0.000 0.752 228 L CB -0.510 41.394 42.059 -0.258 0.000 0.899 228 L HN 0.490 nan 8.230 nan 0.000 0.433 229 E N -0.674 119.333 120.200 -0.320 0.000 2.110 229 E HA -0.233 4.118 4.350 0.002 0.000 0.193 229 E C 2.347 178.827 176.600 -0.200 0.000 0.988 229 E CA 1.252 57.531 56.400 -0.202 0.000 0.804 229 E CB -0.008 29.590 29.700 -0.171 0.000 0.745 229 E HN 0.157 nan 8.360 nan 0.000 0.458 230 K N 0.091 120.301 120.400 -0.315 0.000 2.057 230 K HA -0.145 4.176 4.320 0.002 0.000 0.206 230 K C 1.963 178.474 176.600 -0.148 0.000 1.050 230 K CA 1.166 57.303 56.287 -0.250 0.000 0.935 230 K CB -0.534 31.769 32.500 -0.328 0.000 0.715 230 K HN 0.261 nan 8.250 nan 0.000 0.439 231 Y N 1.579 121.746 120.300 -0.223 0.000 2.200 231 Y HA -0.114 4.438 4.550 0.002 0.000 0.290 231 Y C 2.852 178.673 175.900 -0.132 0.000 1.137 231 Y CA 1.565 59.492 58.100 -0.289 0.000 1.163 231 Y CB -1.647 36.380 38.460 -0.721 0.000 0.988 231 Y HN 0.484 nan 8.280 nan 0.000 0.518 232 T N -0.568 114.019 114.554 0.055 0.000 2.684 232 T HA -0.283 4.068 4.350 0.002 0.000 0.267 232 T C 1.602 176.391 174.700 0.148 0.000 1.036 232 T CA 1.691 63.922 62.100 0.218 0.000 1.148 232 T CB -0.693 68.256 68.868 0.135 0.000 0.863 232 T HN 0.660 nan 8.240 nan 0.000 0.436 233 E N 1.514 121.755 120.200 0.068 0.000 2.204 233 E HA -0.126 4.225 4.350 0.002 0.000 0.194 233 E C 2.102 178.742 176.600 0.067 0.000 0.989 233 E CA 0.833 57.263 56.400 0.051 0.000 0.824 233 E CB -0.289 29.420 29.700 0.015 0.000 0.756 233 E HN 0.512 nan 8.360 nan 0.000 0.477 234 K N 0.467 120.920 120.400 0.088 0.000 2.296 234 K HA -0.010 4.311 4.320 0.002 0.000 0.200 234 K C 0.438 177.115 176.600 0.128 0.000 1.048 234 K CA 0.527 56.874 56.287 0.100 0.000 0.966 234 K CB 0.199 32.769 32.500 0.117 0.000 0.754 234 K HN -0.018 nan 8.250 nan 0.000 0.466 235 E N 1.071 121.379 120.200 0.179 0.000 1.941 235 E HA 0.000 4.351 4.350 0.002 0.000 0.275 235 E C 0.660 177.329 176.600 0.115 0.000 1.113 235 E CA -0.267 56.250 56.400 0.194 0.000 0.878 235 E CB 0.555 30.466 29.700 0.353 0.000 1.070 235 E HN 0.156 nan 8.360 nan 0.000 0.399 236 S N 2.678 118.426 115.700 0.080 0.000 2.383 236 S HA -0.169 4.302 4.470 0.002 0.000 0.227 236 S C 0.932 175.554 174.600 0.036 0.000 1.026 236 S CA 0.528 58.759 58.200 0.051 0.000 0.981 236 S CB -0.252 62.973 63.200 0.041 0.000 0.818 236 S HN 0.563 nan 8.310 nan 0.000 0.472 237 D N 1.648 122.067 120.400 0.032 0.000 2.520 237 D HA -0.015 4.627 4.640 0.002 0.000 0.243 237 D C 1.063 177.357 176.300 -0.009 0.000 1.160 237 D CA 0.284 54.289 54.000 0.007 0.000 0.877 237 D CB 1.159 41.959 40.800 -0.000 0.000 1.150 237 D HN 0.041 nan 8.370 nan 0.000 0.494 238 V N 4.027 123.934 119.914 -0.012 0.000 2.515 238 V HA -0.167 3.954 4.120 0.002 0.000 0.250 238 V C 2.031 178.100 176.094 -0.042 0.000 1.058 238 V CA 2.392 64.682 62.300 -0.017 0.000 1.064 238 V CB -0.272 31.546 31.823 -0.009 0.000 0.675 238 V HN 0.718 nan 8.190 nan 0.000 0.461 239 E N -0.308 119.857 120.200 -0.058 0.000 2.051 239 E HA -0.094 4.257 4.350 0.002 0.000 0.189 239 E C 2.186 178.690 176.600 -0.160 0.000 0.979 239 E CA 1.086 57.437 56.400 -0.081 0.000 0.803 239 E CB -0.271 29.390 29.700 -0.064 0.000 0.761 239 E HN 0.629 nan 8.360 nan 0.000 0.451 240 A N 1.557 124.243 122.820 -0.222 0.000 1.933 240 A HA -0.209 4.112 4.320 0.002 0.000 0.218 240 A C 2.107 179.284 177.584 -0.678 0.000 1.175 240 A CA 1.761 53.502 52.037 -0.492 0.000 0.628 240 A CB -0.487 18.265 19.000 -0.413 0.000 0.814 240 A HN 0.218 nan 8.150 nan 0.000 0.444 241 K N -0.227 120.015 120.400 -0.264 0.000 2.063 241 K HA -0.104 4.217 4.320 0.002 0.000 0.208 241 K C 2.120 178.693 176.600 -0.046 0.000 1.048 241 K CA 1.329 57.588 56.287 -0.047 0.000 0.928 241 K CB -0.353 32.166 32.500 0.031 0.000 0.713 241 K HN 0.359 nan 8.250 nan 0.000 0.442 242 A N 1.133 123.904 122.820 -0.080 0.000 1.877 242 A HA -0.159 4.162 4.320 0.002 0.000 0.216 242 A C 2.044 179.599 177.584 -0.049 0.000 1.186 242 A CA 1.455 53.465 52.037 -0.045 0.000 0.620 242 A CB -0.689 18.287 19.000 -0.039 0.000 0.822 242 A HN 0.392 nan 8.150 nan 0.000 0.443 243 L N -1.164 119.984 121.223 -0.126 0.000 2.017 243 L HA -0.079 4.262 4.340 0.002 0.000 0.208 243 L C 2.148 179.007 176.870 -0.019 0.000 1.073 243 L CA 1.898 56.685 54.840 -0.088 0.000 0.745 243 L CB -0.998 40.969 42.059 -0.153 0.000 0.894 243 L HN 0.340 nan 8.230 nan 0.000 0.432 244 F N -0.241 119.696 119.950 -0.022 0.000 2.126 244 F HA -0.204 4.324 4.527 0.002 0.000 0.299 244 F C 2.740 178.494 175.800 -0.077 0.000 1.096 244 F CA 1.474 59.447 58.000 -0.044 0.000 1.255 244 F CB -1.394 37.609 39.000 0.006 0.000 0.997 244 F HN 0.251 nan 8.300 nan 0.000 0.479 245 Q N 1.033 120.906 119.800 0.123 0.000 2.167 245 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 245 Q C 1.047 177.040 176.000 -0.011 0.000 0.970 245 Q CA 1.011 56.838 55.803 0.039 0.000 0.855 245 Q CB -0.323 28.433 28.738 0.030 0.000 0.911 245 Q HN 0.537 nan 8.270 nan 0.000 0.438 249 T N 1.608 116.087 114.554 -0.125 0.000 2.720 249 T HA -0.196 4.155 4.350 0.002 0.000 0.268 249 T C 1.485 176.086 174.700 -0.165 0.000 1.037 249 T CA 2.289 64.322 62.100 -0.112 0.000 1.144 249 T CB -0.480 68.351 68.868 -0.061 0.000 0.864 249 T HN 0.347 nan 8.240 nan 0.000 0.444 250 N N 0.498 119.074 118.700 -0.206 0.000 2.084 250 N HA -0.161 4.580 4.740 0.002 0.000 0.190 250 N C 1.763 176.927 175.510 -0.578 0.000 1.030 250 N CA 1.013 53.872 53.050 -0.318 0.000 0.849 250 N CB 0.042 38.388 38.487 -0.235 0.000 1.012 250 N HN 0.159 nan 8.380 nan 0.000 0.423 251 K N 1.275 121.441 120.400 -0.390 0.000 2.063 251 K HA -0.144 4.177 4.320 0.002 0.000 0.208 251 K C 2.089 178.561 176.600 -0.212 0.000 1.048 251 K CA 1.186 57.313 56.287 -0.267 0.000 0.928 251 K CB -0.656 31.751 32.500 -0.155 0.000 0.713 251 K HN 0.456 nan 8.250 nan 0.000 0.442 252 Q N 0.150 119.829 119.800 -0.201 0.000 2.124 252 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 252 Q C 2.304 178.171 176.000 -0.221 0.000 0.977 252 Q CA 1.343 57.047 55.803 -0.165 0.000 0.850 252 Q CB -0.155 28.503 28.738 -0.133 0.000 0.901 252 Q HN 0.275 nan 8.270 nan 0.000 0.429 253 R N 0.197 120.519 120.500 -0.297 0.000 2.073 253 R HA -0.179 4.162 4.340 0.002 0.000 0.234 253 R C 1.813 177.706 176.300 -0.679 0.000 1.134 253 R CA 1.785 57.606 56.100 -0.465 0.000 0.952 253 R CB -0.203 29.912 30.300 -0.310 0.000 0.850 253 R HN 0.476 nan 8.270 nan 0.000 0.433 254 H N -0.201 118.677 119.070 -0.319 0.000 2.353 254 H HA -0.105 4.452 4.556 0.002 0.000 0.300 254 H C 2.261 177.524 175.328 -0.107 0.000 1.090 254 H CA 1.497 57.472 56.048 -0.121 0.000 1.327 254 H CB -0.072 29.717 29.762 0.044 0.000 1.383 254 H HN 0.213 nan 8.280 nan 0.000 0.508 255 I N 1.092 121.666 120.570 0.008 0.000 2.208 255 I HA -0.263 3.908 4.170 0.002 0.000 0.245 255 I C 2.208 178.305 176.117 -0.033 0.000 1.097 255 I CA 1.421 62.719 61.300 -0.003 0.000 1.363 255 I CB -0.214 37.767 38.000 -0.032 0.000 1.051 255 I HN 0.336 nan 8.210 nan 0.000 0.413 256 E N -0.058 120.060 120.200 -0.137 0.000 2.058 256 E HA -0.240 4.111 4.350 0.002 0.000 0.194 256 E C 2.206 178.810 176.600 0.007 0.000 0.997 256 E CA 1.562 57.897 56.400 -0.109 0.000 0.801 256 E CB -0.189 29.400 29.700 -0.186 0.000 0.746 256 E HN 0.459 nan 8.360 nan 0.000 0.450 257 Y N 0.603 120.950 120.300 0.079 0.000 2.145 257 Y HA -0.172 4.379 4.550 0.001 0.000 0.286 257 Y C 2.207 178.154 175.900 0.079 0.000 1.145 257 Y CA 0.730 58.873 58.100 0.070 0.000 1.148 257 Y CB -0.856 37.642 38.460 0.063 0.000 0.981 257 Y HN 0.020 nan 8.280 nan 0.000 0.507 258 L N -0.187 121.175 121.223 0.233 0.000 2.017 258 L HA -0.204 4.138 4.340 0.002 0.000 0.208 258 L C 2.352 179.302 176.870 0.133 0.000 1.073 258 L CA 1.549 56.493 54.840 0.173 0.000 0.745 258 L CB -0.527 41.623 42.059 0.152 0.000 0.894 258 L HN 0.236 nan 8.230 nan 0.000 0.432 259 E N -0.599 119.661 120.200 0.099 0.000 2.077 259 E HA -0.182 4.169 4.350 0.002 0.000 0.193 259 E C 2.110 178.755 176.600 0.074 0.000 0.989 259 E CA 1.718 58.158 56.400 0.065 0.000 0.800 259 E CB -0.138 29.587 29.700 0.042 0.000 0.746 259 E HN 0.459 nan 8.360 nan 0.000 0.452 260 T N 0.492 115.114 114.554 0.113 0.000 2.684 260 T HA -0.214 4.137 4.350 0.002 0.000 0.267 260 T C 1.614 176.403 174.700 0.148 0.000 1.036 260 T CA 1.401 63.578 62.100 0.127 0.000 1.148 260 T CB -0.411 68.558 68.868 0.167 0.000 0.863 260 T HN 0.235 nan 8.240 nan 0.000 0.436 261 Y N 1.292 121.607 120.300 0.024 0.000 2.263 261 Y HA 0.118 4.670 4.550 0.003 0.000 0.292 261 Y C 2.021 177.899 175.900 -0.038 0.000 1.130 261 Y CA 0.519 58.610 58.100 -0.016 0.000 1.179 261 Y CB -0.549 37.882 38.460 -0.049 0.000 0.998 261 Y HN 0.118 nan 8.280 nan 0.000 0.532 262 L N -0.974 120.197 121.223 -0.086 0.000 2.079 262 L HA -0.270 4.071 4.340 0.002 0.000 0.210 262 L C 2.285 179.073 176.870 -0.137 0.000 1.081 262 L CA 1.949 56.698 54.840 -0.153 0.000 0.752 262 L CB -0.846 41.181 42.059 -0.054 0.000 0.896 262 L HN 0.162 nan 8.230 nan 0.000 0.433 263 T N -1.103 113.413 114.554 -0.064 0.000 2.746 263 T HA -0.239 4.112 4.350 0.002 0.000 0.267 263 T C 1.982 176.645 174.700 -0.062 0.000 1.039 263 T CA 1.329 63.404 62.100 -0.042 0.000 1.142 263 T CB -0.229 68.638 68.868 -0.002 0.000 0.866 263 T HN 0.275 nan 8.240 nan 0.000 0.444 264 R N 0.819 121.274 120.500 -0.076 0.000 2.105 264 R HA -0.002 4.339 4.340 0.002 0.000 0.239 264 R C 1.758 177.978 176.300 -0.133 0.000 1.135 264 R CA 1.157 57.214 56.100 -0.072 0.000 0.967 264 R CB -0.408 29.880 30.300 -0.019 0.000 0.861 264 R HN 0.371 nan 8.270 nan 0.000 0.442 265 L N -0.018 121.039 121.223 -0.275 0.000 2.645 265 L HA 0.175 4.516 4.340 0.002 0.000 0.235 265 L C 1.035 177.819 176.870 -0.144 0.000 1.150 265 L CA 0.555 55.235 54.840 -0.266 0.000 0.911 265 L CB 0.250 42.019 42.059 -0.483 0.000 1.077 265 L HN 0.649 nan 8.230 nan 0.000 0.438 266 G N -0.970 107.774 108.800 -0.093 0.000 2.157 266 G HA2 -0.189 3.772 3.960 0.002 0.000 0.239 266 G HA3 -0.189 3.772 3.960 0.002 0.000 0.239 266 G C 0.177 175.048 174.900 -0.049 0.000 0.982 266 G CA -0.340 44.729 45.100 -0.052 0.000 0.650 266 G HN 0.304 nan 8.290 nan 0.000 0.527 267 E N 0.101 120.262 120.200 -0.064 0.000 2.280 267 E HA 0.533 4.884 4.350 0.002 0.000 0.261 267 E C 0.230 176.813 176.600 -0.028 0.000 1.088 267 E CA -0.396 55.976 56.400 -0.046 0.000 0.915 267 E CB 0.720 30.386 29.700 -0.056 0.000 1.141 267 E HN 0.342 nan 8.360 nan 0.000 0.433 268 K N 1.904 122.294 120.400 -0.016 0.000 2.679 268 K HA 0.213 4.534 4.320 0.002 0.000 0.188 268 K C -1.890 174.710 176.600 -0.000 0.000 1.055 268 K CA -1.389 54.894 56.287 -0.007 0.000 1.006 268 K CB 1.426 33.923 32.500 -0.004 0.000 1.317 268 K HN 0.155 nan 8.250 nan 0.000 0.584 269 P HA -0.183 nan 4.420 nan 0.000 0.217 269 P C 1.424 178.735 177.300 0.020 0.000 1.150 269 P CA 1.177 64.285 63.100 0.013 0.000 0.832 269 P CB 0.460 32.171 31.700 0.018 0.000 0.787 270 S N -0.830 114.879 115.700 0.016 0.000 2.368 270 S HA -0.111 4.360 4.470 0.002 0.000 0.224 270 S C 1.854 176.462 174.600 0.014 0.000 1.029 270 S CA 0.711 58.920 58.200 0.016 0.000 0.988 270 S CB -0.977 62.229 63.200 0.011 0.000 0.838 270 S HN -0.033 nan 8.310 nan 0.000 0.462 271 L N 1.596 122.824 121.223 0.009 0.000 1.994 271 L HA -0.005 4.336 4.340 0.002 0.000 0.208 271 L C 2.425 179.299 176.870 0.008 0.000 1.071 271 L CA 2.183 57.027 54.840 0.007 0.000 0.745 271 L CB -1.217 40.844 42.059 0.003 0.000 0.892 271 L HN 0.229 nan 8.230 nan 0.000 0.431 272 S N -0.204 115.502 115.700 0.009 0.000 2.374 272 S HA -0.221 4.250 4.470 0.002 0.000 0.227 272 S C 2.066 176.675 174.600 0.016 0.000 1.037 272 S CA 1.266 59.472 58.200 0.010 0.000 1.024 272 S CB -0.684 62.522 63.200 0.010 0.000 0.861 272 S HN 0.680 nan 8.310 nan 0.000 0.456 273 A N 2.353 125.190 122.820 0.028 0.000 1.898 273 A HA -0.119 4.202 4.320 0.002 0.000 0.216 273 A C 1.932 179.534 177.584 0.030 0.000 1.181 273 A CA 1.492 53.556 52.037 0.045 0.000 0.620 273 A CB -0.653 18.386 19.000 0.064 0.000 0.819 273 A HN 0.435 nan 8.150 nan 0.000 0.442 274 N N 0.231 118.943 118.700 0.020 0.000 2.120 274 N HA -0.092 4.650 4.740 0.002 0.000 0.188 274 N C 1.588 177.101 175.510 0.004 0.000 1.024 274 N CA 1.477 54.534 53.050 0.012 0.000 0.852 274 N CB -0.465 38.027 38.487 0.008 0.000 1.003 274 N HN 0.573 nan 8.380 nan 0.000 0.424 275 I N 0.706 121.277 120.570 0.002 0.000 2.226 275 I HA -0.226 3.945 4.170 0.002 0.000 0.245 275 I C 2.230 178.340 176.117 -0.012 0.000 1.100 275 I CA 1.074 62.371 61.300 -0.005 0.000 1.374 275 I CB -0.228 37.770 38.000 -0.004 0.000 1.057 275 I HN 0.078 nan 8.210 nan 0.000 0.413 276 A N 0.204 123.016 122.820 -0.014 0.000 1.872 276 A HA -0.205 4.116 4.320 0.002 0.000 0.214 276 A C 1.355 178.910 177.584 -0.049 0.000 1.187 276 A CA 1.310 53.326 52.037 -0.034 0.000 0.614 276 A CB -0.526 18.449 19.000 -0.041 0.000 0.826 276 A HN 0.563 nan 8.150 nan 0.000 0.442 277 N N -1.547 117.133 118.700 -0.033 0.000 2.714 277 N HA -0.182 4.559 4.740 0.002 0.000 0.252 277 N C 0.667 176.118 175.510 -0.098 0.000 1.014 277 N CA 1.074 54.105 53.050 -0.032 0.000 0.735 277 N CB -1.548 36.927 38.487 -0.019 0.000 0.924 277 N HN 0.449 nan 8.380 nan 0.000 0.540 278 Q N -0.895 118.775 119.800 -0.217 0.000 2.291 278 Q HA -0.035 4.306 4.340 0.002 0.000 0.205 278 Q C 0.631 176.267 176.000 -0.607 0.000 0.970 278 Q CA 1.764 57.282 55.803 -0.474 0.000 0.876 278 Q CB -0.208 28.094 28.738 -0.726 0.000 0.935 278 Q HN 0.710 nan 8.270 nan 0.000 0.455 279 Y N -1.524 118.793 120.300 0.029 0.000 2.636 279 Y HA 0.588 5.139 4.550 0.002 0.000 0.260 279 Y C 1.779 177.673 175.900 -0.009 0.000 1.177 279 Y CA -0.060 58.059 58.100 0.031 0.000 1.209 279 Y CB -0.340 38.135 38.460 0.026 0.000 1.166 279 Y HN 0.328 nan 8.280 nan 0.000 0.531 280 A N 0.849 123.703 122.820 0.057 0.000 1.969 280 A HA -0.108 4.213 4.320 0.002 0.000 0.218 280 A C 2.273 179.867 177.584 0.017 0.000 1.169 280 A CA 1.824 53.876 52.037 0.026 0.000 0.635 280 A CB -0.596 18.406 19.000 0.004 0.000 0.810 280 A HN 0.350 nan 8.150 nan 0.000 0.445 281 K N -0.331 120.083 120.400 0.023 0.000 2.486 281 K HA 0.311 4.632 4.320 0.002 0.000 0.194 281 K C 1.651 178.272 176.600 0.034 0.000 1.033 281 K CA 1.093 57.394 56.287 0.023 0.000 1.004 281 K CB -1.135 31.378 32.500 0.023 0.000 0.798 281 K HN 0.335 nan 8.250 nan 0.000 0.495 282 V N 0.825 120.763 119.914 0.041 0.000 2.453 282 V HA -0.165 3.957 4.120 0.002 0.000 0.247 282 V C 3.132 179.185 176.094 -0.068 0.000 1.048 282 V CA 2.301 64.599 62.300 -0.004 0.000 1.049 282 V CB -0.436 31.330 31.823 -0.095 0.000 0.672 282 V HN 0.726 nan 8.190 nan 0.000 0.457 283 K N 0.840 121.199 120.400 -0.068 0.000 2.076 283 K HA -0.167 4.155 4.320 0.002 0.000 0.204 283 K C 2.225 178.801 176.600 -0.041 0.000 1.051 283 K CA 1.856 58.097 56.287 -0.076 0.000 0.949 283 K CB -1.508 30.950 32.500 -0.071 0.000 0.726 283 K HN 0.708 nan 8.250 nan 0.000 0.443 284 T N -1.754 112.787 114.554 -0.022 0.000 2.995 284 T HA 0.365 4.717 4.350 0.002 0.000 0.269 284 T C 1.286 175.985 174.700 -0.003 0.000 1.091 284 T CA 0.402 62.495 62.100 -0.011 0.000 1.128 284 T CB -0.455 68.409 68.868 -0.006 0.000 0.891 284 T HN 0.544 nan 8.240 nan 0.000 0.492 285 A N 2.112 124.934 122.820 0.004 0.000 2.491 285 A HA 0.516 4.837 4.320 0.002 0.000 0.261 285 A C 0.037 177.630 177.584 0.015 0.000 1.101 285 A CA -0.563 51.483 52.037 0.016 0.000 0.772 285 A CB -0.387 18.634 19.000 0.034 0.000 1.043 285 A HN 0.410 nan 8.150 nan 0.000 0.501 286 L N 3.057 124.287 121.223 0.012 0.000 2.416 286 L HA 0.358 4.699 4.340 0.002 0.000 0.272 286 L C 1.582 178.461 176.870 0.015 0.000 1.161 286 L CA 1.648 56.494 54.840 0.009 0.000 0.845 286 L CB 0.956 43.017 42.059 0.002 0.000 1.119 286 L HN 0.894 nan 8.230 nan 0.000 0.464 287 T N -1.501 113.062 114.554 0.015 0.000 3.186 287 T HA 0.508 4.859 4.350 0.002 0.000 0.292 287 T C 0.562 175.242 174.700 -0.032 0.000 0.915 287 T CA 0.132 62.236 62.100 0.008 0.000 0.902 287 T CB -0.150 68.763 68.868 0.075 0.000 1.192 287 T HN 1.076 nan 8.240 nan 0.000 0.563 288 G N 1.099 109.889 108.800 -0.017 0.000 2.781 288 G HA2 -0.035 3.926 3.960 0.002 0.000 0.683 288 G HA3 -0.035 3.926 3.960 0.002 0.000 0.683 288 G C -0.128 174.777 174.900 0.009 0.000 1.390 288 G CA -0.336 44.748 45.100 -0.026 0.000 0.850 288 G HN 0.747 nan 8.290 nan 0.000 0.557 289 S N 0.056 115.765 115.700 0.016 0.000 2.661 289 S HA 0.321 4.792 4.470 0.002 0.000 0.245 289 S C 0.001 174.639 174.600 0.062 0.000 1.117 289 S CA 0.217 58.449 58.200 0.052 0.000 1.091 289 S CB 0.604 63.831 63.200 0.045 0.000 0.887 289 S HN 0.882 nan 8.310 nan 0.000 0.491 290 D N 1.701 122.135 120.400 0.057 0.000 2.417 290 D HA 0.113 4.754 4.640 0.002 0.000 0.250 290 D C 0.705 177.082 176.300 0.128 0.000 1.166 290 D CA 0.097 54.145 54.000 0.080 0.000 0.881 290 D CB 0.667 41.512 40.800 0.075 0.000 1.164 290 D HN -0.082 nan 8.370 nan 0.000 0.467 291 D N 3.099 123.565 120.400 0.110 0.000 2.104 291 D HA -0.158 4.483 4.640 0.002 0.000 0.194 291 D C 1.834 178.213 176.300 0.132 0.000 0.994 291 D CA 1.122 55.194 54.000 0.120 0.000 0.830 291 D CB -0.028 40.825 40.800 0.089 0.000 0.959 291 D HN 0.548 nan 8.370 nan 0.000 0.452 292 I N -0.452 120.200 120.570 0.136 0.000 2.394 292 I HA -0.254 3.917 4.170 0.002 0.000 0.251 292 I C 2.160 178.337 176.117 0.100 0.000 1.136 292 I CA 0.663 62.056 61.300 0.154 0.000 1.425 292 I CB -0.200 37.917 38.000 0.195 0.000 1.079 292 I HN -0.002 nan 8.210 nan 0.000 0.425 293 Y N 1.837 122.138 120.300 0.001 0.000 2.224 293 Y HA -0.270 4.281 4.550 0.002 0.000 0.289 293 Y C 2.660 178.464 175.900 -0.160 0.000 1.146 293 Y CA 1.436 59.501 58.100 -0.059 0.000 1.182 293 Y CB 0.027 38.472 38.460 -0.026 0.000 0.983 293 Y HN 0.173 nan 8.280 nan 0.000 0.524 294 Q N 0.218 120.015 119.800 -0.005 0.000 2.124 294 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 294 Q C 2.387 178.143 176.000 -0.406 0.000 0.977 294 Q CA 1.850 57.489 55.803 -0.273 0.000 0.850 294 Q CB -0.587 28.133 28.738 -0.031 0.000 0.901 294 Q HN 0.600 nan 8.270 nan 0.000 0.429 295 I N 0.287 120.794 120.570 -0.105 0.000 2.202 295 I HA -0.252 3.919 4.170 0.002 0.000 0.242 295 I C 2.553 178.417 176.117 -0.423 0.000 1.091 295 I CA 1.012 62.262 61.300 -0.084 0.000 1.368 295 I CB -0.255 37.727 38.000 -0.030 0.000 1.058 295 I HN 0.135 nan 8.210 nan 0.000 0.410 296 R N 0.422 120.546 120.500 -0.626 0.000 2.091 296 R HA -0.140 4.201 4.340 0.002 0.000 0.238 296 R C 2.539 178.511 176.300 -0.548 0.000 1.136 296 R CA 1.830 57.497 56.100 -0.722 0.000 0.959 296 R CB -0.300 29.595 30.300 -0.675 0.000 0.856 296 R HN 0.316 nan 8.270 nan 0.000 0.437 297 S N 0.576 115.902 115.700 -0.624 0.000 2.356 297 S HA -0.137 4.335 4.470 0.002 0.000 0.223 297 S C 2.081 176.435 174.600 -0.411 0.000 1.032 297 S CA 1.235 59.116 58.200 -0.532 0.000 1.005 297 S CB -0.212 62.588 63.200 -0.667 0.000 0.867 297 S HN 0.483 nan 8.310 nan 0.000 0.449 298 A N 1.313 123.785 122.820 -0.581 0.000 1.933 298 A HA -0.034 4.287 4.320 0.002 0.000 0.218 298 A C 2.119 179.649 177.584 -0.090 0.000 1.175 298 A CA 1.274 53.163 52.037 -0.247 0.000 0.628 298 A CB -0.655 18.205 19.000 -0.232 0.000 0.814 298 A HN 0.396 nan 8.150 nan 0.000 0.444 299 L N 0.098 121.232 121.223 -0.149 0.000 2.056 299 L HA 0.024 4.365 4.340 0.002 0.000 0.207 299 L C 2.399 179.225 176.870 -0.072 0.000 1.078 299 L CA 2.291 57.074 54.840 -0.095 0.000 0.749 299 L CB -1.217 40.745 42.059 -0.162 0.000 0.901 299 L HN 0.292 nan 8.230 nan 0.000 0.433 300 G N -1.080 107.652 108.800 -0.114 0.000 2.440 300 G HA2 -0.278 3.683 3.960 0.002 0.000 0.218 300 G HA3 -0.278 3.683 3.960 0.002 0.000 0.218 300 G C 1.265 176.161 174.900 -0.006 0.000 1.154 300 G CA 0.881 45.943 45.100 -0.062 0.000 0.767 300 G HN 0.424 nan 8.290 nan 0.000 0.552 301 D N 0.205 120.619 120.400 0.023 0.000 2.144 301 D HA -0.071 4.570 4.640 0.002 0.000 0.199 301 D C 2.303 178.646 176.300 0.071 0.000 0.984 301 D CA 0.358 54.412 54.000 0.090 0.000 0.834 301 D CB -0.128 40.776 40.800 0.174 0.000 0.955 301 D HN 0.358 nan 8.370 nan 0.000 0.465 302 I N 0.601 121.203 120.570 0.053 0.000 2.315 302 I HA -0.263 3.908 4.170 0.002 0.000 0.248 302 I C 2.193 178.332 176.117 0.037 0.000 1.117 302 I CA 1.019 62.353 61.300 0.055 0.000 1.404 302 I CB 0.090 38.130 38.000 0.067 0.000 1.071 302 I HN -0.034 nan 8.210 nan 0.000 0.419 303 Q N -0.455 119.360 119.800 0.024 0.000 2.124 303 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 303 Q C 2.037 178.055 176.000 0.030 0.000 0.977 303 Q CA 2.085 57.901 55.803 0.021 0.000 0.850 303 Q CB -0.228 28.519 28.738 0.014 0.000 0.901 303 Q HN 0.497 nan 8.270 nan 0.000 0.429 304 T N 0.301 114.873 114.554 0.029 0.000 2.684 304 T HA -0.156 4.195 4.350 0.002 0.000 0.267 304 T C 1.811 176.534 174.700 0.039 0.000 1.036 304 T CA 1.355 63.471 62.100 0.027 0.000 1.148 304 T CB -0.628 68.250 68.868 0.016 0.000 0.863 304 T HN 0.564 nan 8.240 nan 0.000 0.436 305 G N 1.218 110.049 108.800 0.051 0.000 2.418 305 G HA2 -0.146 3.815 3.960 0.002 0.000 0.217 305 G HA3 -0.146 3.815 3.960 0.002 0.000 0.217 305 G C 1.545 176.492 174.900 0.077 0.000 1.158 305 G CA 0.553 45.691 45.100 0.063 0.000 0.771 305 G HN 0.491 nan 8.290 nan 0.000 0.545 306 I N 1.296 121.901 120.570 0.058 0.000 2.208 306 I HA -0.119 4.052 4.170 0.002 0.000 0.245 306 I C 3.064 179.291 176.117 0.184 0.000 1.097 306 I CA 1.101 62.448 61.300 0.078 0.000 1.363 306 I CB -0.435 37.553 38.000 -0.020 0.000 1.051 306 I HN 0.252 nan 8.210 nan 0.000 0.413 307 G N 0.435 109.302 108.800 0.112 0.000 2.453 307 G HA2 -0.238 3.723 3.960 0.002 0.000 0.215 307 G HA3 -0.238 3.723 3.960 0.002 0.000 0.215 307 G C 1.274 176.219 174.900 0.075 0.000 1.201 307 G CA 1.017 46.174 45.100 0.094 0.000 0.784 307 G HN 0.269 nan 8.290 nan 0.000 0.545 308 D N 0.629 121.060 120.400 0.051 0.000 2.097 308 D HA -0.084 4.557 4.640 0.002 0.000 0.195 308 D C 2.589 178.888 176.300 -0.002 0.000 0.989 308 D CA 0.510 54.520 54.000 0.016 0.000 0.827 308 D CB -0.151 40.653 40.800 0.005 0.000 0.966 308 D HN 0.189 nan 8.370 nan 0.000 0.456 309 I N 0.999 121.597 120.570 0.046 0.000 2.315 309 I HA -0.087 4.084 4.170 0.002 0.000 0.248 309 I C 2.541 178.705 176.117 0.079 0.000 1.117 309 I CA 0.928 62.253 61.300 0.042 0.000 1.404 309 I CB -1.604 36.482 38.000 0.144 0.000 1.071 309 I HN -0.027 nan 8.210 nan 0.000 0.419 310 G N 1.698 110.607 108.800 0.181 0.000 2.476 310 G HA2 -0.299 3.663 3.960 0.002 0.000 0.218 310 G HA3 -0.299 3.663 3.960 0.002 0.000 0.218 310 G C 1.518 176.417 174.900 -0.001 0.000 1.164 310 G CA 0.789 45.929 45.100 0.066 0.000 0.768 310 G HN 0.334 nan 8.290 nan 0.000 0.560 311 N N 0.578 119.280 118.700 0.005 0.000 2.120 311 N HA -0.047 4.694 4.740 0.002 0.000 0.188 311 N C 2.329 177.803 175.510 -0.060 0.000 1.024 311 N CA 0.810 53.844 53.050 -0.026 0.000 0.852 311 N CB -0.440 38.031 38.487 -0.027 0.000 1.003 311 N HN 0.314 nan 8.380 nan 0.000 0.424 312 L N 0.367 121.514 121.223 -0.126 0.000 2.187 312 L HA -0.164 4.177 4.340 0.002 0.000 0.213 312 L C 2.289 179.158 176.870 -0.003 0.000 1.100 312 L CA 0.621 55.321 54.840 -0.235 0.000 0.765 312 L CB -0.513 41.029 42.059 -0.860 0.000 0.904 312 L HN 0.209 nan 8.230 nan 0.000 0.437 313 C N -0.148 119.200 119.300 0.079 0.000 2.410 313 C HA 0.018 4.479 4.460 0.002 0.000 0.281 313 C C 1.723 176.826 174.990 0.188 0.000 1.318 313 C CA 0.353 59.506 59.018 0.225 0.000 1.776 313 C CB -1.319 26.485 27.740 0.108 0.000 1.942 313 C HN 0.529 nan 8.230 nan 0.000 0.508 317 T N -2.946 111.793 114.554 0.309 0.000 3.312 317 T HA 0.152 4.503 4.350 0.002 0.000 0.251 317 T C -0.416 174.483 174.700 0.331 0.000 1.012 317 T CA -0.020 62.245 62.100 0.275 0.000 0.925 317 T CB -0.311 68.712 68.868 0.258 0.000 1.049 317 T HN 0.442 nan 8.240 nan 0.000 0.583 318 D N 2.039 122.638 120.400 0.333 0.000 2.349 318 D HA 0.317 4.958 4.640 0.002 0.000 0.232 318 D C -1.515 174.913 176.300 0.214 0.000 1.071 318 D CA -2.705 51.492 54.000 0.329 0.000 0.832 318 D CB 2.269 43.216 40.800 0.245 0.000 1.086 318 D HN -0.052 nan 8.370 nan 0.000 0.504 319 P HA -0.066 nan 4.420 nan 0.000 0.221 319 P C 1.651 178.949 177.300 -0.003 0.000 1.150 319 P CA 0.695 63.853 63.100 0.098 0.000 0.800 319 P CB 0.640 32.397 31.700 0.094 0.000 0.787 320 I N 0.209 120.753 120.570 -0.045 0.000 2.162 320 I HA -0.177 3.994 4.170 0.002 0.000 0.238 320 I C 2.625 178.448 176.117 -0.489 0.000 1.076 320 I CA 1.374 62.483 61.300 -0.318 0.000 1.353 320 I CB -1.073 36.598 38.000 -0.548 0.000 1.063 320 I HN -0.101 nan 8.210 nan 0.000 0.408 321 A N 0.680 123.245 122.820 -0.424 0.000 1.892 321 A HA -0.245 4.076 4.320 0.002 0.000 0.218 321 A C 2.382 179.520 177.584 -0.744 0.000 1.188 321 A CA 2.717 54.410 52.037 -0.574 0.000 0.631 321 A CB -1.260 17.563 19.000 -0.296 0.000 0.822 321 A HN 0.422 nan 8.150 nan 0.000 0.447 322 T N 0.277 114.699 114.554 -0.220 0.000 2.684 322 T HA -0.078 4.273 4.350 0.002 0.000 0.267 322 T C 2.220 176.883 174.700 -0.061 0.000 1.036 322 T CA 1.830 63.940 62.100 0.016 0.000 1.148 322 T CB -0.529 68.414 68.868 0.126 0.000 0.863 322 T HN 0.646 nan 8.240 nan 0.000 0.436 323 A N 0.997 123.737 122.820 -0.133 0.000 1.902 323 A HA -0.041 4.280 4.320 0.002 0.000 0.217 323 A C 2.298 179.789 177.584 -0.155 0.000 1.181 323 A CA 1.278 53.244 52.037 -0.119 0.000 0.623 323 A CB -0.814 18.104 19.000 -0.136 0.000 0.818 323 A HN 0.532 nan 8.150 nan 0.000 0.443 324 I N -1.368 119.026 120.570 -0.293 0.000 2.163 324 I HA -0.274 3.897 4.170 0.002 0.000 0.243 324 I C 2.230 178.289 176.117 -0.096 0.000 1.085 324 I CA 1.446 62.591 61.300 -0.258 0.000 1.347 324 I CB -0.460 37.311 38.000 -0.381 0.000 1.044 324 I HN 0.312 nan 8.210 nan 0.000 0.408 325 F N 1.233 121.192 119.950 0.015 0.000 2.171 325 F HA -0.179 4.349 4.527 0.001 0.000 0.300 325 F C 2.411 178.252 175.800 0.069 0.000 1.090 325 F CA 1.213 59.241 58.000 0.046 0.000 1.293 325 F CB -1.055 37.990 39.000 0.076 0.000 1.013 325 F HN -0.049 nan 8.300 nan 0.000 0.486 326 K N -0.022 120.503 120.400 0.209 0.000 2.097 326 K HA -0.195 4.126 4.320 0.002 0.000 0.205 326 K C 2.000 178.697 176.600 0.161 0.000 1.050 326 K CA 1.438 57.821 56.287 0.160 0.000 0.938 326 K CB -0.227 32.322 32.500 0.082 0.000 0.718 326 K HN 0.142 nan 8.250 nan 0.000 0.442 327 E N 1.492 121.743 120.200 0.086 0.000 2.051 327 E HA -0.155 4.197 4.350 0.002 0.000 0.192 327 E C 1.727 178.372 176.600 0.075 0.000 0.991 327 E CA 1.264 57.706 56.400 0.070 0.000 0.799 327 E CB -0.134 29.572 29.700 0.010 0.000 0.748 327 E HN 0.223 nan 8.360 nan 0.000 0.449 328 I N -0.031 120.533 120.570 -0.010 0.000 2.163 328 I HA -0.272 3.899 4.170 0.002 0.000 0.243 328 I C 2.222 178.361 176.117 0.038 0.000 1.085 328 I CA 1.500 62.673 61.300 -0.211 0.000 1.347 328 I CB -0.493 37.367 38.000 -0.234 0.000 1.044 328 I HN 0.241 nan 8.210 nan 0.000 0.408 329 Y N 2.027 122.348 120.300 0.036 0.000 2.114 329 Y HA -0.368 4.183 4.550 0.002 0.000 0.282 329 Y C 2.681 178.622 175.900 0.068 0.000 1.165 329 Y CA 2.221 60.359 58.100 0.063 0.000 1.148 329 Y CB -0.255 38.249 38.460 0.073 0.000 0.972 329 Y HN -0.001 nan 8.280 nan 0.000 0.504 330 K N -0.059 120.445 120.400 0.174 0.000 2.032 330 K HA -0.226 4.096 4.320 0.002 0.000 0.209 330 K C 1.666 178.277 176.600 0.017 0.000 1.048 330 K CA 2.145 58.484 56.287 0.088 0.000 0.927 330 K CB -0.304 32.274 32.500 0.130 0.000 0.712 330 K HN 0.331 nan 8.250 nan 0.000 0.441 331 D N 0.775 121.236 120.400 0.101 0.000 2.117 331 D HA -0.135 4.506 4.640 0.002 0.000 0.198 331 D C 2.003 178.420 176.300 0.194 0.000 0.982 331 D CA 0.984 55.093 54.000 0.182 0.000 0.828 331 D CB -0.121 40.944 40.800 0.443 0.000 0.967 331 D HN 0.255 nan 8.370 nan 0.000 0.464 332 L N 0.314 121.611 121.223 0.124 0.000 2.083 332 L HA -0.140 4.201 4.340 0.002 0.000 0.209 332 L C 2.507 179.360 176.870 -0.029 0.000 1.083 332 L CA 0.602 55.492 54.840 0.083 0.000 0.752 332 L CB -0.402 41.657 42.059 0.001 0.000 0.899 332 L HN -0.047 nan 8.230 nan 0.000 0.433 333 V N 0.067 119.867 119.914 -0.190 0.000 2.358 333 V HA -0.296 3.825 4.120 0.002 0.000 0.246 333 V C 2.604 178.639 176.094 -0.098 0.000 1.047 333 V CA 1.830 64.015 62.300 -0.191 0.000 1.035 333 V CB -0.618 31.036 31.823 -0.282 0.000 0.658 333 V HN 0.463 nan 8.190 nan 0.000 0.452 334 K N -0.383 119.947 120.400 -0.118 0.000 2.020 334 K HA -0.247 4.074 4.320 0.002 0.000 0.212 334 K C 2.215 178.691 176.600 -0.208 0.000 1.050 334 K CA 2.284 58.453 56.287 -0.197 0.000 0.929 334 K CB -0.396 31.911 32.500 -0.322 0.000 0.714 334 K HN 0.474 nan 8.250 nan 0.000 0.443 335 Y N 1.334 121.640 120.300 0.009 0.000 2.352 335 Y HA -0.123 4.428 4.550 0.002 0.000 0.292 335 Y C 2.450 178.362 175.900 0.019 0.000 1.136 335 Y CA 1.480 59.594 58.100 0.023 0.000 1.227 335 Y CB -0.319 38.168 38.460 0.045 0.000 0.991 335 Y HN 0.357 nan 8.280 nan 0.000 0.545 336 E N 0.086 120.361 120.200 0.125 0.000 2.058 336 E HA -0.269 4.082 4.350 0.002 0.000 0.194 336 E C 1.856 178.489 176.600 0.056 0.000 0.997 336 E CA 1.533 57.976 56.400 0.071 0.000 0.801 336 E CB 0.143 29.855 29.700 0.020 0.000 0.746 336 E HN 0.374 nan 8.360 nan 0.000 0.450 337 Q N 0.226 120.040 119.800 0.024 0.000 2.170 337 Q HA -0.115 4.226 4.340 0.002 0.000 0.203 337 Q C 2.126 178.143 176.000 0.029 0.000 0.976 337 Q CA 1.063 56.874 55.803 0.014 0.000 0.858 337 Q CB -0.314 28.415 28.738 -0.015 0.000 0.907 337 Q HN 0.262 nan 8.270 nan 0.000 0.433 338 R N 0.240 120.765 120.500 0.042 0.000 2.073 338 R HA 0.047 4.388 4.340 0.002 0.000 0.229 338 R C 2.485 178.833 176.300 0.079 0.000 1.120 338 R CA 0.611 56.748 56.100 0.062 0.000 0.967 338 R CB -0.719 29.647 30.300 0.110 0.000 0.862 338 R HN 0.282 nan 8.270 nan 0.000 0.436 339 L N 0.218 121.506 121.223 0.108 0.000 2.017 339 L HA -0.135 4.206 4.340 0.002 0.000 0.208 339 L C 2.582 179.520 176.870 0.114 0.000 1.073 339 L CA 0.907 55.806 54.840 0.099 0.000 0.745 339 L CB -0.500 41.621 42.059 0.103 0.000 0.894 339 L HN -0.005 nan 8.230 nan 0.000 0.432 340 V N -1.319 118.663 119.914 0.113 0.000 2.407 340 V HA -0.298 3.823 4.120 0.002 0.000 0.248 340 V C 2.717 178.881 176.094 0.117 0.000 1.055 340 V CA 2.118 64.511 62.300 0.154 0.000 1.049 340 V CB 0.315 32.206 31.823 0.113 0.000 0.662 340 V HN 0.542 nan 8.190 nan 0.000 0.455 341 S N -0.489 115.252 115.700 0.067 0.000 2.353 341 S HA -0.216 4.255 4.470 0.002 0.000 0.222 341 S C 1.982 176.605 174.600 0.038 0.000 1.035 341 S CA 2.204 60.425 58.200 0.035 0.000 1.025 341 S CB -0.529 62.683 63.200 0.019 0.000 0.902 341 S HN 0.541 nan 8.310 nan 0.000 0.440 342 L N 0.804 122.056 121.223 0.048 0.000 2.012 342 L HA -0.085 4.256 4.340 0.002 0.000 0.210 342 L C 2.152 179.079 176.870 0.094 0.000 1.073 342 L CA 2.261 57.123 54.840 0.036 0.000 0.748 342 L CB -1.204 40.852 42.059 -0.005 0.000 0.891 342 L HN 0.545 nan 8.230 nan 0.000 0.431 343 Y N 0.627 120.914 120.300 -0.021 0.000 2.181 343 Y HA -0.231 4.320 4.550 0.002 0.000 0.288 343 Y C 2.686 178.578 175.900 -0.012 0.000 1.146 343 Y CA 1.874 59.965 58.100 -0.015 0.000 1.164 343 Y CB -0.407 38.046 38.460 -0.011 0.000 0.982 343 Y HN 0.204 nan 8.280 nan 0.000 0.515 344 R N -0.631 119.809 120.500 -0.100 0.000 2.080 344 R HA -0.167 4.174 4.340 0.002 0.000 0.236 344 R C 2.423 178.653 176.300 -0.117 0.000 1.137 344 R CA 2.413 58.402 56.100 -0.185 0.000 0.943 344 R CB -0.961 29.280 30.300 -0.098 0.000 0.846 344 R HN 0.551 nan 8.270 nan 0.000 0.431 345 T N -0.546 113.978 114.554 -0.050 0.000 2.788 345 T HA -0.097 4.254 4.350 0.002 0.000 0.268 345 T C 1.907 176.592 174.700 -0.026 0.000 1.044 345 T CA 0.789 62.869 62.100 -0.033 0.000 1.139 345 T CB -0.078 68.780 68.868 -0.017 0.000 0.867 345 T HN 0.049 nan 8.240 nan 0.000 0.454 346 R N 1.520 122.015 120.500 -0.007 0.000 2.090 346 R HA 0.132 4.473 4.340 0.002 0.000 0.228 346 R C 0.976 177.275 176.300 -0.000 0.000 1.110 346 R CA 0.678 56.787 56.100 0.014 0.000 0.973 346 R CB -1.271 29.065 30.300 0.061 0.000 0.869 346 R HN 0.437 nan 8.270 nan 0.000 0.440 347 T N 1.608 116.132 114.554 -0.051 0.000 2.779 347 T HA 0.162 4.514 4.350 0.002 0.000 0.296 347 T C 0.695 175.354 174.700 -0.068 0.000 0.938 347 T CA 0.182 62.238 62.100 -0.074 0.000 1.119 347 T CB 0.618 69.360 68.868 -0.211 0.000 0.891 347 T HN 0.394 nan 8.240 nan 0.000 0.526 348 N N 1.753 120.433 118.700 -0.033 0.000 2.994 348 N HA 0.594 5.335 4.740 0.002 0.000 0.306 348 N C 0.131 175.625 175.510 -0.027 0.000 1.348 348 N CA 0.001 53.034 53.050 -0.027 0.000 1.109 348 N CB -0.091 38.389 38.487 -0.012 0.000 1.415 348 N HN 1.019 nan 8.380 nan 0.000 0.529 349 A N -1.119 121.674 122.820 -0.045 0.000 2.456 349 A HA 0.638 4.959 4.320 0.002 0.000 0.294 349 A C -0.227 177.320 177.584 -0.062 0.000 1.057 349 A CA -0.486 51.528 52.037 -0.039 0.000 0.623 349 A CB -0.265 18.724 19.000 -0.018 0.000 1.338 349 A HN 0.292 nan 8.150 nan 0.000 0.464 350 T N 1.960 116.487 114.554 -0.045 0.000 2.829 350 T HA 0.391 4.742 4.350 0.002 0.000 0.293 350 T C 0.685 175.343 174.700 -0.070 0.000 0.970 350 T CA 0.730 62.799 62.100 -0.052 0.000 1.168 350 T CB -0.535 68.319 68.868 -0.024 0.000 0.911 350 T HN 1.744 nan 8.240 nan 0.000 0.535 351 V N 3.282 123.115 119.914 -0.134 0.000 2.585 351 V HA 0.255 4.376 4.120 0.002 0.000 0.296 351 V C 0.394 176.484 176.094 -0.006 0.000 1.035 351 V CA -0.836 61.336 62.300 -0.214 0.000 1.084 351 V CB 0.519 32.040 31.823 -0.504 0.000 0.953 351 V HN 0.607 nan 8.190 nan 0.000 0.483 352 Q N 4.388 124.271 119.800 0.138 0.000 2.368 352 Q HA 0.458 4.799 4.340 0.002 0.000 0.237 352 Q C -2.226 173.893 176.000 0.197 0.000 0.987 352 Q CA -1.830 54.065 55.803 0.155 0.000 0.896 352 Q CB 0.534 29.360 28.738 0.147 0.000 1.241 352 Q HN 0.655 nan 8.270 nan 0.000 0.485 353 P HA 0.124 nan 4.420 nan 0.000 0.271 353 P C -2.379 174.937 177.300 0.028 0.000 1.233 353 P CA -0.968 62.180 63.100 0.079 0.000 0.789 353 P CB -0.468 31.256 31.700 0.040 0.000 0.951 354 P HA 0.064 nan 4.420 nan 0.000 0.267 354 P C -0.455 176.778 177.300 -0.113 0.000 1.200 354 P CA 0.401 63.437 63.100 -0.107 0.000 0.772 354 P CB 0.259 31.922 31.700 -0.062 0.000 0.855 355 K N 3.827 124.114 120.400 -0.189 0.000 2.540 355 K HA 0.303 4.625 4.320 0.002 0.000 0.218 355 K C -2.404 174.126 176.600 -0.117 0.000 1.017 355 K CA -2.261 53.931 56.287 -0.159 0.000 1.029 355 K CB 0.543 32.890 32.500 -0.254 0.000 1.348 355 K HN 0.291 nan 8.250 nan 0.000 0.508 356 P HA -0.024 nan 4.420 nan 0.000 0.268 356 P C 0.392 177.706 177.300 0.024 0.000 1.205 356 P CA 0.028 63.123 63.100 -0.009 0.000 0.771 356 P CB 1.290 32.988 31.700 -0.004 0.000 0.858 357 T N -1.676 112.928 114.554 0.082 0.000 3.044 357 T HA 0.101 4.452 4.350 0.002 0.000 0.250 357 T C 0.741 175.476 174.700 0.059 0.000 1.081 357 T CA 0.501 62.680 62.100 0.132 0.000 1.040 357 T CB -0.455 68.580 68.868 0.278 0.000 0.962 357 T HN 0.590 nan 8.240 nan 0.000 0.506 358 T N -1.625 112.902 114.554 -0.045 0.000 2.901 358 T HA 0.735 5.086 4.350 0.002 0.000 0.293 358 T C 0.353 174.992 174.700 -0.102 0.000 1.084 358 T CA -0.536 61.465 62.100 -0.165 0.000 1.008 358 T CB 1.503 70.083 68.868 -0.480 0.000 1.170 358 T HN 0.263 nan 8.240 nan 0.000 0.509 359 G N -0.120 108.623 108.800 -0.095 0.000 2.580 359 G HA2 0.580 4.541 3.960 0.002 0.000 0.278 359 G HA3 0.580 4.541 3.960 0.002 0.000 0.278 359 G C 0.464 175.328 174.900 -0.060 0.000 1.212 359 G CA -0.473 44.592 45.100 -0.058 0.000 0.939 359 G HN 1.156 nan 8.290 nan 0.000 0.513 360 A N 0.000 122.800 122.820 -0.034 0.000 2.254 360 A HA 0.000 4.321 4.320 0.002 0.000 0.244 360 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 360 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486