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 3adp_1_A DATA FIRST_RESID 7 DATA SEQUENCE GDVLIVGSGL VGRSWAMLFA SGGFRVKLYD IEPRQITGAL ENIRKEMKSL DATA SEQUENCE QQSGSLKGSL SAEEQLSLIS SCTNLAEAVE GVVHIQECVP ENLDLKRKIF DATA SEQUENCE AQLDSIVDDR VVLSSSSSCL LPSKLFTGLA HVKQCIVAHP VNPPYYIPLV DATA SEQUENCE ELVPHPETSP ATVDRTHALM RKIGQSPVRV LKEIDGFVLN RLQYAIISEA DATA SEQUENCE WRLVEEGIVS PSDLDLVMSD GLGMRYAFIG PLETMHLNAE GMLSYCDRYS DATA SEQUENCE EGMKRVLKSF GSIPEFSGAT VEKVNQAMCK KVPADPEHLA ARREWRDECL DATA SEQUENCE KRLAKLKRQM 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 7 G C 0.000 175.042 174.900 0.236 0.000 0.946 7 G CA 0.000 45.200 45.100 0.167 0.000 0.502 8 D N 0.500 120.960 120.400 0.100 0.000 2.312 8 D HA 0.607 5.245 4.640 -0.004 0.000 0.248 8 D C 0.008 176.274 176.300 -0.057 0.000 1.086 8 D CA -0.159 53.881 54.000 0.067 0.000 0.948 8 D CB 2.391 43.203 40.800 0.020 0.000 1.162 8 D HN -0.017 nan 8.370 nan 0.000 0.446 9 V N 1.433 121.270 119.914 -0.129 0.000 2.628 9 V HA 0.391 4.508 4.120 -0.004 0.000 0.306 9 V C -0.568 175.394 176.094 -0.220 0.000 1.045 9 V CA -0.909 61.195 62.300 -0.326 0.000 0.905 9 V CB 1.940 33.307 31.823 -0.760 0.000 0.997 9 V HN 0.306 nan 8.190 nan 0.000 0.436 10 L N 5.595 126.685 121.223 -0.221 0.000 2.341 10 L HA 0.659 4.997 4.340 -0.004 0.000 0.278 10 L C -0.883 175.910 176.870 -0.129 0.000 1.005 10 L CA -0.045 54.712 54.840 -0.139 0.000 0.818 10 L CB 1.418 43.395 42.059 -0.137 0.000 1.259 10 L HN 0.421 nan 8.230 nan 0.000 0.418 11 I N 6.516 127.063 120.570 -0.039 0.000 2.330 11 I HA 0.294 4.462 4.170 -0.004 0.000 0.289 11 I C -0.414 175.734 176.117 0.052 0.000 1.001 11 I CA -0.538 60.767 61.300 0.008 0.000 1.193 11 I CB 1.535 39.589 38.000 0.090 0.000 1.345 11 I HN 0.270 nan 8.210 nan 0.000 0.461 12 V N 5.518 125.450 119.914 0.029 0.000 2.334 12 V HA 0.689 4.807 4.120 -0.004 0.000 0.267 12 V C 0.588 176.725 176.094 0.071 0.000 1.040 12 V CA -0.308 62.047 62.300 0.091 0.000 0.866 12 V CB 0.666 32.489 31.823 -0.001 0.000 1.019 12 V HN 1.055 nan 8.190 nan 0.000 0.468 13 G N 3.809 112.649 108.800 0.066 0.000 2.826 13 G HA2 -0.117 3.841 3.960 -0.004 0.000 0.623 13 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.623 13 G C -0.019 174.914 174.900 0.055 0.000 1.127 13 G CA -0.247 44.874 45.100 0.035 0.000 1.165 13 G HN 1.161 nan 8.290 nan 0.000 0.504 14 S N 1.232 116.947 115.700 0.025 0.000 3.149 14 S HA 0.610 5.078 4.470 -0.004 0.000 0.228 14 S C 1.289 175.913 174.600 0.040 0.000 1.393 14 S CA 0.504 58.731 58.200 0.045 0.000 1.224 14 S CB 0.858 64.071 63.200 0.022 0.000 1.112 14 S HN 1.655 nan 8.310 nan 0.000 0.502 15 G N 1.041 109.874 108.800 0.055 0.000 2.630 15 G HA2 0.459 4.417 3.960 -0.004 0.000 0.223 15 G HA3 0.459 4.417 3.960 -0.004 0.000 0.223 15 G C 0.850 175.783 174.900 0.054 0.000 1.434 15 G CA -0.920 44.208 45.100 0.046 0.000 1.057 15 G HN 0.404 nan 8.290 nan 0.000 0.570 16 L N -0.833 120.417 121.223 0.045 0.000 1.990 16 L HA -0.121 4.217 4.340 -0.004 0.000 0.213 16 L C 2.915 179.807 176.870 0.037 0.000 1.072 16 L CA 1.149 56.008 54.840 0.031 0.000 0.755 16 L CB -0.717 41.356 42.059 0.025 0.000 0.889 16 L HN 0.275 nan 8.230 nan 0.000 0.432 17 V N 0.152 120.111 119.914 0.074 0.000 2.548 17 V HA -0.102 4.016 4.120 -0.004 0.000 0.249 17 V C 2.385 178.612 176.094 0.221 0.000 1.055 17 V CA 1.821 64.174 62.300 0.087 0.000 1.065 17 V CB -0.247 31.670 31.823 0.157 0.000 0.681 17 V HN 0.531 nan 8.190 nan 0.000 0.462 18 G N -0.269 108.682 108.800 0.251 0.000 2.422 18 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.218 18 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.218 18 G C 1.675 176.719 174.900 0.241 0.000 1.146 18 G CA 0.792 46.071 45.100 0.298 0.000 0.769 18 G HN 0.497 nan 8.290 nan 0.000 0.547 19 R N 0.422 121.002 120.500 0.134 0.000 2.092 19 R HA 0.013 4.351 4.340 -0.004 0.000 0.231 19 R C 2.989 179.332 176.300 0.071 0.000 1.119 19 R CA 1.341 57.492 56.100 0.085 0.000 0.970 19 R CB -0.271 30.047 30.300 0.030 0.000 0.864 19 R HN 0.296 nan 8.270 nan 0.000 0.440 20 S N 0.012 115.725 115.700 0.022 0.000 2.355 20 S HA -0.147 4.321 4.470 -0.004 0.000 0.222 20 S C 1.509 176.117 174.600 0.013 0.000 1.031 20 S CA 1.091 59.255 58.200 -0.061 0.000 0.993 20 S CB -0.292 62.782 63.200 -0.209 0.000 0.859 20 S HN 0.416 nan 8.310 nan 0.000 0.453 21 W N 1.797 123.136 121.300 0.065 0.000 2.338 21 W HA -0.117 4.546 4.660 0.005 0.000 0.304 21 W C 2.770 179.421 176.519 0.219 0.000 1.212 21 W CA 0.694 58.103 57.345 0.107 0.000 1.264 21 W CB -0.453 29.148 29.460 0.236 0.000 1.142 21 W HN 0.296 nan 8.180 nan 0.000 0.512 22 A N 0.040 123.122 122.820 0.436 0.000 1.883 22 A HA -0.263 4.054 4.320 -0.004 0.000 0.217 22 A C 1.892 179.642 177.584 0.277 0.000 1.186 22 A CA 2.118 54.357 52.037 0.337 0.000 0.624 22 A CB -0.879 18.246 19.000 0.209 0.000 0.822 22 A HN 0.298 nan 8.150 nan 0.000 0.444 23 M N -0.827 118.890 119.600 0.196 0.000 2.229 23 M HA -0.048 4.430 4.480 -0.004 0.000 0.264 23 M C 2.082 178.540 176.300 0.263 0.000 1.063 23 M CA 1.064 56.472 55.300 0.181 0.000 1.114 23 M CB -0.451 32.178 32.600 0.048 0.000 1.387 23 M HN 0.369 nan 8.290 nan 0.000 0.420 24 L N -0.997 120.335 121.223 0.182 0.000 2.005 24 L HA -0.171 4.167 4.340 -0.004 0.000 0.207 24 L C 2.341 179.216 176.870 0.008 0.000 1.072 24 L CA 1.346 56.179 54.840 -0.011 0.000 0.744 24 L CB -0.635 41.279 42.059 -0.241 0.000 0.895 24 L HN 0.142 nan 8.230 nan 0.000 0.433 25 F N 0.133 120.203 119.950 0.200 0.000 2.171 25 F HA -0.194 4.334 4.527 0.002 0.000 0.300 25 F C 2.598 178.567 175.800 0.282 0.000 1.090 25 F CA 1.184 59.307 58.000 0.205 0.000 1.293 25 F CB -0.914 38.151 39.000 0.107 0.000 1.013 25 F HN 0.014 nan 8.300 nan 0.000 0.486 26 A N -0.208 122.840 122.820 0.379 0.000 1.972 26 A HA -0.190 4.128 4.320 -0.004 0.000 0.219 26 A C 2.344 180.050 177.584 0.202 0.000 1.169 26 A CA 1.864 54.060 52.037 0.266 0.000 0.635 26 A CB -1.182 17.936 19.000 0.196 0.000 0.810 26 A HN 0.404 nan 8.150 nan 0.000 0.446 27 S N -0.649 115.164 115.700 0.189 0.000 2.442 27 S HA 0.054 4.521 4.470 -0.004 0.000 0.236 27 S C 1.686 176.351 174.600 0.109 0.000 1.007 27 S CA 1.183 59.461 58.200 0.131 0.000 0.965 27 S CB -0.667 62.598 63.200 0.108 0.000 0.773 27 S HN 0.660 nan 8.310 nan 0.000 0.504 28 G N -0.064 108.849 108.800 0.188 0.000 2.985 28 G HA2 0.440 4.398 3.960 -0.004 0.000 0.209 28 G HA3 0.440 4.398 3.960 -0.004 0.000 0.209 28 G C 1.019 175.910 174.900 -0.015 0.000 1.165 28 G CA -0.010 45.195 45.100 0.176 0.000 0.776 28 G HN 1.385 nan 8.290 nan 0.000 0.541 29 G N -0.925 107.887 108.800 0.021 0.000 2.157 29 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.248 29 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.248 29 G C 0.114 174.920 174.900 -0.157 0.000 0.979 29 G CA -0.210 44.833 45.100 -0.096 0.000 0.650 29 G HN 0.274 nan 8.290 nan 0.000 0.529 30 F N 1.346 121.354 119.950 0.098 0.000 2.384 30 F HA 0.551 5.073 4.527 -0.007 0.000 0.338 30 F C 1.461 177.299 175.800 0.063 0.000 1.103 30 F CA -0.557 57.492 58.000 0.081 0.000 1.157 30 F CB 0.749 39.819 39.000 0.116 0.000 1.167 30 F HN -0.075 nan 8.300 nan 0.000 0.529 31 R N 1.939 122.565 120.500 0.211 0.000 2.347 31 R HA 0.424 4.762 4.340 -0.004 0.000 0.304 31 R C -1.115 175.257 176.300 0.119 0.000 1.072 31 R CA -0.403 55.773 56.100 0.127 0.000 0.980 31 R CB 0.847 31.192 30.300 0.076 0.000 0.986 31 R HN 0.354 nan 8.270 nan 0.000 0.448 32 V N 4.395 124.372 119.914 0.105 0.000 2.417 32 V HA 0.268 4.386 4.120 -0.004 0.000 0.291 32 V C -0.132 175.994 176.094 0.052 0.000 1.024 32 V CA -0.783 61.561 62.300 0.074 0.000 0.861 32 V CB 1.733 33.636 31.823 0.134 0.000 0.985 32 V HN 0.664 nan 8.190 nan 0.000 0.436 33 K N 5.421 125.834 120.400 0.022 0.000 2.206 33 K HA 0.700 5.018 4.320 -0.004 0.000 0.264 33 K C -1.226 175.404 176.600 0.050 0.000 0.967 33 K CA -0.532 55.774 56.287 0.031 0.000 0.844 33 K CB 1.995 34.502 32.500 0.011 0.000 1.099 33 K HN 0.489 nan 8.250 nan 0.000 0.441 34 L N 3.451 124.714 121.223 0.068 0.000 2.307 34 L HA 0.464 4.802 4.340 -0.004 0.000 0.284 34 L C -0.949 175.990 176.870 0.116 0.000 1.023 34 L CA -1.086 53.802 54.840 0.080 0.000 0.810 34 L CB 0.663 42.757 42.059 0.057 0.000 1.231 34 L HN 0.597 nan 8.230 nan 0.000 0.423 35 Y N 3.026 123.319 120.300 -0.013 0.000 2.442 35 Y HA 0.558 5.109 4.550 0.003 0.000 0.344 35 Y C -1.262 174.627 175.900 -0.018 0.000 0.976 35 Y CA -0.664 57.423 58.100 -0.022 0.000 1.040 35 Y CB 1.750 40.185 38.460 -0.041 0.000 1.228 35 Y HN 0.552 nan 8.280 nan 0.000 0.451 36 D N 4.544 124.435 120.400 -0.848 0.000 2.655 36 D HA 0.128 4.765 4.640 -0.004 0.000 0.229 36 D C -0.214 175.685 176.300 -0.668 0.000 1.229 36 D CA -0.388 53.259 54.000 -0.588 0.000 0.807 36 D CB 2.492 43.143 40.800 -0.248 0.000 1.514 36 D HN 0.704 nan 8.370 nan 0.000 0.444 37 I N 1.635 121.968 120.570 -0.395 0.000 2.928 37 I HA -0.020 4.147 4.170 -0.004 0.000 0.266 37 I C 0.254 176.278 176.117 -0.156 0.000 1.234 37 I CA 0.934 62.091 61.300 -0.239 0.000 1.483 37 I CB 0.202 38.139 38.000 -0.105 0.000 1.097 37 I HN 0.224 nan 8.210 nan 0.000 0.455 38 E N 0.207 120.320 120.200 -0.144 0.000 2.114 38 E HA 0.314 4.662 4.350 -0.004 0.000 0.266 38 E C -1.978 174.568 176.600 -0.091 0.000 0.896 38 E CA -2.803 53.543 56.400 -0.091 0.000 0.750 38 E CB 1.428 31.091 29.700 -0.062 0.000 1.121 38 E HN -0.030 nan 8.360 nan 0.000 0.413 39 P HA -0.155 nan 4.420 nan 0.000 0.216 39 P C 0.639 177.913 177.300 -0.044 0.000 1.150 39 P CA 1.295 64.360 63.100 -0.059 0.000 0.843 39 P CB 0.234 31.909 31.700 -0.041 0.000 0.787 40 R N -0.788 119.690 120.500 -0.036 0.000 2.152 40 R HA -0.113 4.225 4.340 -0.004 0.000 0.232 40 R C 2.206 178.491 176.300 -0.025 0.000 1.117 40 R CA 0.902 56.987 56.100 -0.025 0.000 0.981 40 R CB -0.467 29.821 30.300 -0.020 0.000 0.870 40 R HN 0.291 nan 8.270 nan 0.000 0.451 41 Q N 0.131 119.910 119.800 -0.035 0.000 2.245 41 Q HA -0.017 4.320 4.340 -0.004 0.000 0.201 41 Q C 2.085 178.069 176.000 -0.028 0.000 0.955 41 Q CA 0.842 56.627 55.803 -0.030 0.000 0.870 41 Q CB 0.170 28.884 28.738 -0.039 0.000 0.945 41 Q HN 0.314 nan 8.270 nan 0.000 0.461 42 I N 0.292 120.839 120.570 -0.039 0.000 2.277 42 I HA -0.158 4.010 4.170 -0.004 0.000 0.243 42 I C 1.991 178.100 176.117 -0.014 0.000 1.094 42 I CA 1.199 62.482 61.300 -0.029 0.000 1.393 42 I CB -1.255 36.720 38.000 -0.043 0.000 1.078 42 I HN 0.123 nan 8.210 nan 0.000 0.417 43 T N 0.897 115.442 114.554 -0.016 0.000 2.746 43 T HA -0.111 4.237 4.350 -0.004 0.000 0.267 43 T C 1.916 176.612 174.700 -0.006 0.000 1.039 43 T CA 1.556 63.651 62.100 -0.009 0.000 1.142 43 T CB -0.690 68.171 68.868 -0.010 0.000 0.866 43 T HN 0.517 nan 8.240 nan 0.000 0.444 44 G N 0.935 109.731 108.800 -0.008 0.000 2.422 44 G HA2 -0.014 3.943 3.960 -0.004 0.000 0.218 44 G HA3 -0.014 3.943 3.960 -0.004 0.000 0.218 44 G C 1.809 176.707 174.900 -0.002 0.000 1.146 44 G CA 0.887 45.984 45.100 -0.005 0.000 0.769 44 G HN 0.577 nan 8.290 nan 0.000 0.547 45 A N 0.741 123.562 122.820 0.001 0.000 1.877 45 A HA 0.097 4.415 4.320 -0.004 0.000 0.216 45 A C 2.427 180.016 177.584 0.009 0.000 1.186 45 A CA 1.244 53.286 52.037 0.008 0.000 0.620 45 A CB -0.466 18.544 19.000 0.017 0.000 0.822 45 A HN 0.336 nan 8.150 nan 0.000 0.443 46 L N -0.792 120.436 121.223 0.009 0.000 2.083 46 L HA -0.216 4.121 4.340 -0.004 0.000 0.209 46 L C 2.682 179.555 176.870 0.004 0.000 1.083 46 L CA 1.889 56.735 54.840 0.010 0.000 0.752 46 L CB -0.517 41.548 42.059 0.010 0.000 0.899 46 L HN 0.634 nan 8.230 nan 0.000 0.433 47 E N 0.702 120.902 120.200 0.000 0.000 2.028 47 E HA -0.209 4.139 4.350 -0.004 0.000 0.191 47 E C 1.865 178.461 176.600 -0.008 0.000 0.988 47 E CA 1.446 57.844 56.400 -0.003 0.000 0.799 47 E CB 0.013 29.711 29.700 -0.003 0.000 0.755 47 E HN 0.542 nan 8.360 nan 0.000 0.447 48 N N 0.227 118.922 118.700 -0.009 0.000 2.166 48 N HA -0.128 4.610 4.740 -0.004 0.000 0.186 48 N C 2.078 177.571 175.510 -0.028 0.000 1.019 48 N CA 1.023 54.062 53.050 -0.017 0.000 0.856 48 N CB -0.062 38.415 38.487 -0.015 0.000 0.993 48 N HN 0.191 nan 8.380 nan 0.000 0.426 49 I N 1.124 121.682 120.570 -0.021 0.000 2.179 49 I HA -0.269 3.899 4.170 -0.004 0.000 0.242 49 I C 2.695 178.794 176.117 -0.031 0.000 1.088 49 I CA 0.965 62.247 61.300 -0.029 0.000 1.357 49 I CB -0.221 37.778 38.000 -0.002 0.000 1.051 49 I HN 0.152 nan 8.210 nan 0.000 0.409 50 R N 1.544 122.034 120.500 -0.015 0.000 2.083 50 R HA -0.205 4.132 4.340 -0.004 0.000 0.237 50 R C 2.259 178.546 176.300 -0.020 0.000 1.137 50 R CA 1.677 57.770 56.100 -0.012 0.000 0.951 50 R CB -0.057 30.240 30.300 -0.004 0.000 0.851 50 R HN 0.289 nan 8.270 nan 0.000 0.434 51 K N -0.123 120.264 120.400 -0.022 0.000 2.057 51 K HA -0.182 4.135 4.320 -0.004 0.000 0.206 51 K C 2.078 178.656 176.600 -0.036 0.000 1.050 51 K CA 1.558 57.831 56.287 -0.023 0.000 0.935 51 K CB -0.110 32.379 32.500 -0.018 0.000 0.715 51 K HN 0.106 nan 8.250 nan 0.000 0.439 52 E N 1.196 121.362 120.200 -0.057 0.000 2.106 52 E HA -0.173 4.174 4.350 -0.004 0.000 0.192 52 E C 1.898 178.433 176.600 -0.109 0.000 0.984 52 E CA 1.141 57.486 56.400 -0.092 0.000 0.806 52 E CB -0.052 29.565 29.700 -0.138 0.000 0.750 52 E HN 0.078 nan 8.360 nan 0.000 0.458 53 M N 0.330 119.873 119.600 -0.095 0.000 2.080 53 M HA -0.137 4.341 4.480 -0.004 0.000 0.260 53 M C 1.567 177.844 176.300 -0.039 0.000 1.068 53 M CA 1.607 56.861 55.300 -0.076 0.000 1.109 53 M CB -0.039 32.537 32.600 -0.040 0.000 1.342 53 M HN -0.106 nan 8.290 nan 0.000 0.405 54 K N -0.726 119.658 120.400 -0.027 0.000 2.057 54 K HA -0.075 4.243 4.320 -0.004 0.000 0.207 54 K C 2.349 178.943 176.600 -0.010 0.000 1.049 54 K CA 1.587 57.867 56.287 -0.012 0.000 0.931 54 K CB -1.185 31.309 32.500 -0.009 0.000 0.714 54 K HN 0.473 nan 8.250 nan 0.000 0.440 55 S N 1.147 116.837 115.700 -0.018 0.000 2.356 55 S HA -0.080 4.388 4.470 -0.004 0.000 0.223 55 S C 2.096 176.695 174.600 -0.002 0.000 1.032 55 S CA 0.874 59.068 58.200 -0.010 0.000 1.005 55 S CB -0.196 62.996 63.200 -0.013 0.000 0.867 55 S HN 0.214 nan 8.310 nan 0.000 0.449 56 L N 1.250 122.466 121.223 -0.012 0.000 2.046 56 L HA -0.146 4.192 4.340 -0.004 0.000 0.208 56 L C 2.947 179.836 176.870 0.032 0.000 1.077 56 L CA 1.902 56.753 54.840 0.018 0.000 0.747 56 L CB -0.670 41.382 42.059 -0.012 0.000 0.896 56 L HN 0.501 nan 8.230 nan 0.000 0.432 57 Q N 0.175 119.987 119.800 0.019 0.000 2.061 57 Q HA -0.315 4.023 4.340 -0.004 0.000 0.204 57 Q C 2.264 178.275 176.000 0.019 0.000 0.984 57 Q CA 2.055 57.872 55.803 0.023 0.000 0.846 57 Q CB -0.139 28.608 28.738 0.015 0.000 0.902 57 Q HN 0.501 nan 8.270 nan 0.000 0.421 58 Q N -0.006 119.801 119.800 0.012 0.000 2.170 58 Q HA -0.128 4.210 4.340 -0.004 0.000 0.203 58 Q C 1.578 177.584 176.000 0.010 0.000 0.976 58 Q CA 1.637 57.446 55.803 0.009 0.000 0.858 58 Q CB 0.023 28.764 28.738 0.005 0.000 0.907 58 Q HN 0.470 nan 8.270 nan 0.000 0.433 59 S N -1.742 113.966 115.700 0.013 0.000 2.577 59 S HA 0.247 4.715 4.470 -0.004 0.000 0.219 59 S C 1.003 175.613 174.600 0.017 0.000 0.962 59 S CA 0.227 58.433 58.200 0.010 0.000 0.921 59 S CB 0.539 63.742 63.200 0.006 0.000 0.789 59 S HN 0.547 nan 8.310 nan 0.000 0.497 60 G N 0.958 109.772 108.800 0.024 0.000 2.305 60 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.287 60 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.287 60 G C 0.330 175.257 174.900 0.045 0.000 1.036 60 G CA 0.349 45.467 45.100 0.030 0.000 0.887 60 G HN 0.661 nan 8.290 nan 0.000 0.505 61 S N -0.687 115.054 115.700 0.069 0.000 2.663 61 S HA 0.367 4.835 4.470 -0.004 0.000 0.243 61 S C 0.890 175.607 174.600 0.196 0.000 1.009 61 S CA -0.428 57.843 58.200 0.118 0.000 0.988 61 S CB 0.387 63.664 63.200 0.129 0.000 0.896 61 S HN 0.481 nan 8.310 nan 0.000 0.502 62 L N 2.299 123.611 121.223 0.148 0.000 2.397 62 L HA 0.278 4.616 4.340 -0.004 0.000 0.271 62 L C 0.458 177.422 176.870 0.157 0.000 1.148 62 L CA -0.102 54.850 54.840 0.188 0.000 0.825 62 L CB 0.555 42.681 42.059 0.112 0.000 1.117 62 L HN 0.012 nan 8.230 nan 0.000 0.456 63 K N 1.690 122.200 120.400 0.182 0.000 2.154 63 K HA 0.559 4.877 4.320 -0.004 0.000 0.264 63 K C 0.460 177.084 176.600 0.040 0.000 1.008 63 K CA 0.205 56.509 56.287 0.028 0.000 0.937 63 K CB 1.182 33.601 32.500 -0.135 0.000 1.002 63 K HN 0.809 nan 8.250 nan 0.000 0.469 64 G N 0.604 109.409 108.800 0.008 0.000 2.693 64 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.226 64 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.226 64 G C 0.110 175.022 174.900 0.021 0.000 1.354 64 G CA -0.196 44.913 45.100 0.015 0.000 0.873 64 G HN 0.482 nan 8.290 nan 0.000 0.562 65 S N -0.300 115.410 115.700 0.017 0.000 2.559 65 S HA 0.370 4.838 4.470 -0.004 0.000 0.226 65 S C 0.902 175.512 174.600 0.017 0.000 1.000 65 S CA -0.190 58.019 58.200 0.014 0.000 0.948 65 S CB 0.061 63.265 63.200 0.006 0.000 0.870 65 S HN 0.529 nan 8.310 nan 0.000 0.497 66 L N 2.725 123.962 121.223 0.024 0.000 2.350 66 L HA 0.391 4.728 4.340 -0.004 0.000 0.275 66 L C 0.867 177.756 176.870 0.032 0.000 1.099 66 L CA -0.604 54.250 54.840 0.025 0.000 0.808 66 L CB 1.023 43.099 42.059 0.028 0.000 1.149 66 L HN 0.209 nan 8.230 nan 0.000 0.442 67 S N 1.603 117.318 115.700 0.026 0.000 2.584 67 S HA 0.199 4.667 4.470 -0.004 0.000 0.270 67 S C 1.131 175.750 174.600 0.032 0.000 1.346 67 S CA -0.100 58.115 58.200 0.026 0.000 1.018 67 S CB 1.442 64.653 63.200 0.019 0.000 0.899 67 S HN 0.714 nan 8.310 nan 0.000 0.542 68 A N 1.359 124.197 122.820 0.029 0.000 1.933 68 A HA -0.065 4.253 4.320 -0.004 0.000 0.218 68 A C 2.016 179.614 177.584 0.025 0.000 1.175 68 A CA 1.795 53.849 52.037 0.028 0.000 0.628 68 A CB -1.132 17.879 19.000 0.018 0.000 0.814 68 A HN 0.900 nan 8.150 nan 0.000 0.444 69 E N -0.261 119.951 120.200 0.020 0.000 2.051 69 E HA -0.177 4.170 4.350 -0.004 0.000 0.192 69 E C 1.968 178.581 176.600 0.022 0.000 0.991 69 E CA 1.495 57.906 56.400 0.018 0.000 0.799 69 E CB -0.274 29.435 29.700 0.014 0.000 0.748 69 E HN 0.801 nan 8.360 nan 0.000 0.449 70 E N 0.429 120.643 120.200 0.023 0.000 2.077 70 E HA -0.233 4.114 4.350 -0.004 0.000 0.193 70 E C 2.043 178.665 176.600 0.035 0.000 0.989 70 E CA 1.029 57.444 56.400 0.025 0.000 0.800 70 E CB 0.056 29.768 29.700 0.020 0.000 0.746 70 E HN 0.291 nan 8.360 nan 0.000 0.452 71 Q N 0.146 119.973 119.800 0.044 0.000 2.061 71 Q HA -0.181 4.157 4.340 -0.004 0.000 0.204 71 Q C 2.450 178.486 176.000 0.061 0.000 0.984 71 Q CA 1.400 57.240 55.803 0.062 0.000 0.846 71 Q CB -0.115 28.667 28.738 0.073 0.000 0.902 71 Q HN 0.377 nan 8.270 nan 0.000 0.421 72 L N 0.715 121.965 121.223 0.044 0.000 2.083 72 L HA -0.186 4.152 4.340 -0.004 0.000 0.209 72 L C 2.656 179.549 176.870 0.039 0.000 1.083 72 L CA 1.327 56.190 54.840 0.039 0.000 0.752 72 L CB -0.604 41.470 42.059 0.025 0.000 0.899 72 L HN 0.299 nan 8.230 nan 0.000 0.433 73 S N -0.191 115.530 115.700 0.035 0.000 2.442 73 S HA -0.118 4.350 4.470 -0.004 0.000 0.236 73 S C 1.801 176.424 174.600 0.039 0.000 1.007 73 S CA 0.770 58.989 58.200 0.031 0.000 0.965 73 S CB -0.498 62.716 63.200 0.024 0.000 0.773 73 S HN 0.421 nan 8.310 nan 0.000 0.504 74 L N 0.422 121.676 121.223 0.052 0.000 2.478 74 L HA 0.355 4.692 4.340 -0.004 0.000 0.223 74 L C 0.292 177.208 176.870 0.075 0.000 1.140 74 L CA 0.343 55.222 54.840 0.065 0.000 0.842 74 L CB -0.229 41.881 42.059 0.085 0.000 0.953 74 L HN 0.313 nan 8.230 nan 0.000 0.452 75 I N -0.097 120.515 120.570 0.070 0.000 2.321 75 I HA 0.208 4.375 4.170 -0.004 0.000 0.291 75 I C 0.238 176.386 176.117 0.052 0.000 0.998 75 I CA -0.089 61.254 61.300 0.071 0.000 1.227 75 I CB 1.320 39.367 38.000 0.077 0.000 1.368 75 I HN 0.037 nan 8.210 nan 0.000 0.466 76 S N 3.771 119.501 115.700 0.049 0.000 2.732 76 S HA 0.784 5.251 4.470 -0.004 0.000 0.293 76 S C -0.493 174.132 174.600 0.041 0.000 1.159 76 S CA -0.735 57.488 58.200 0.039 0.000 0.847 76 S CB 1.934 65.154 63.200 0.033 0.000 1.169 76 S HN 0.582 nan 8.310 nan 0.000 0.501 77 S N -0.811 114.911 115.700 0.037 0.000 2.600 77 S HA 0.843 5.311 4.470 -0.004 0.000 0.300 77 S C -0.762 173.869 174.600 0.053 0.000 1.087 77 S CA -0.789 57.437 58.200 0.043 0.000 0.965 77 S CB 0.783 63.999 63.200 0.026 0.000 1.089 77 S HN 0.985 nan 8.310 nan 0.000 0.496 78 C N 1.442 120.795 119.300 0.087 0.000 2.626 78 C HA 0.710 5.168 4.460 -0.004 0.000 0.310 78 C C 1.798 176.895 174.990 0.178 0.000 1.191 78 C CA -0.148 58.933 59.018 0.105 0.000 1.517 78 C CB 1.330 29.125 27.740 0.093 0.000 2.102 78 C HN 1.114 nan 8.230 nan 0.000 0.479 79 T N -2.030 112.606 114.554 0.136 0.000 3.040 79 T HA 0.020 4.368 4.350 -0.004 0.000 0.252 79 T C 0.494 175.335 174.700 0.235 0.000 1.064 79 T CA 0.600 62.795 62.100 0.158 0.000 1.110 79 T CB -0.098 68.814 68.868 0.074 0.000 0.921 79 T HN 0.660 nan 8.240 nan 0.000 0.480 80 N N 1.187 119.961 118.700 0.124 0.000 2.437 80 N HA 0.181 4.919 4.740 -0.004 0.000 0.259 80 N C 0.657 176.110 175.510 -0.095 0.000 0.983 80 N CA -0.317 52.755 53.050 0.038 0.000 0.937 80 N CB 1.673 40.164 38.487 0.007 0.000 1.122 80 N HN 0.097 nan 8.380 nan 0.000 0.499 81 L N 5.722 126.777 121.223 -0.279 0.000 2.012 81 L HA -0.084 4.254 4.340 -0.004 0.000 0.210 81 L C 2.258 178.967 176.870 -0.268 0.000 1.073 81 L CA 2.149 56.682 54.840 -0.512 0.000 0.748 81 L CB -0.838 40.833 42.059 -0.646 0.000 0.891 81 L HN 0.726 nan 8.230 nan 0.000 0.431 82 A N -0.785 121.932 122.820 -0.172 0.000 1.917 82 A HA -0.269 4.048 4.320 -0.004 0.000 0.219 82 A C 2.142 179.667 177.584 -0.099 0.000 1.182 82 A CA 2.151 54.118 52.037 -0.117 0.000 0.633 82 A CB -0.647 18.307 19.000 -0.077 0.000 0.819 82 A HN 0.667 nan 8.150 nan 0.000 0.448 83 E N -0.504 119.646 120.200 -0.083 0.000 2.158 83 E HA 0.061 4.409 4.350 -0.004 0.000 0.191 83 E C 2.235 178.794 176.600 -0.068 0.000 0.982 83 E CA 0.603 56.967 56.400 -0.059 0.000 0.823 83 E CB -0.253 29.427 29.700 -0.034 0.000 0.766 83 E HN 0.615 nan 8.360 nan 0.000 0.468 84 A N 1.662 124.424 122.820 -0.097 0.000 1.972 84 A HA -0.139 4.179 4.320 -0.004 0.000 0.219 84 A C 2.476 179.994 177.584 -0.110 0.000 1.169 84 A CA 1.489 53.468 52.037 -0.097 0.000 0.635 84 A CB -0.687 18.225 19.000 -0.146 0.000 0.810 84 A HN 0.236 nan 8.150 nan 0.000 0.446 85 V N -1.719 118.116 119.914 -0.133 0.000 3.461 85 V HA 0.068 4.186 4.120 -0.004 0.000 0.267 85 V C 0.767 176.802 176.094 -0.099 0.000 1.186 85 V CA 0.697 62.919 62.300 -0.130 0.000 1.154 85 V CB -1.092 30.641 31.823 -0.150 0.000 0.802 85 V HN 0.551 nan 8.190 nan 0.000 0.474 86 E N 1.686 121.839 120.200 -0.077 0.000 2.493 86 E HA 0.299 4.647 4.350 -0.004 0.000 0.255 86 E C 1.323 177.895 176.600 -0.047 0.000 0.999 86 E CA 0.702 57.068 56.400 -0.057 0.000 0.934 86 E CB 0.004 29.678 29.700 -0.043 0.000 0.940 86 E HN 0.770 nan 8.360 nan 0.000 0.473 87 G N 3.174 111.949 108.800 -0.043 0.000 2.203 87 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.263 87 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.263 87 G C 0.104 174.985 174.900 -0.032 0.000 1.012 87 G CA 0.344 45.426 45.100 -0.030 0.000 0.749 87 G HN 0.453 nan 8.290 nan 0.000 0.512 88 V N 0.388 120.268 119.914 -0.058 0.000 2.481 88 V HA 0.462 4.580 4.120 -0.004 0.000 0.286 88 V C 1.552 177.599 176.094 -0.079 0.000 1.042 88 V CA 0.069 62.324 62.300 -0.075 0.000 0.928 88 V CB 1.665 33.422 31.823 -0.110 0.000 0.986 88 V HN 0.753 nan 8.190 nan 0.000 0.462 89 V N 1.054 120.927 119.914 -0.069 0.000 3.661 89 V HA 0.370 4.487 4.120 -0.004 0.000 0.271 89 V C 0.407 176.465 176.094 -0.060 0.000 1.315 89 V CA 0.527 62.795 62.300 -0.054 0.000 1.072 89 V CB -0.601 31.218 31.823 -0.007 0.000 0.830 89 V HN 0.923 nan 8.190 nan 0.000 0.443 90 H N -0.350 118.575 119.070 -0.243 0.000 2.966 90 H HA 0.715 5.268 4.556 -0.005 0.000 0.347 90 H C -1.443 173.688 175.328 -0.329 0.000 1.048 90 H CA -0.672 55.199 56.048 -0.295 0.000 1.295 90 H CB 1.684 31.206 29.762 -0.399 0.000 1.744 90 H HN 0.226 nan 8.280 nan 0.000 0.513 91 I N 4.520 124.702 120.570 -0.646 0.000 2.382 91 I HA 0.193 4.361 4.170 -0.004 0.000 0.286 91 I C -0.714 175.090 176.117 -0.521 0.000 1.002 91 I CA -0.768 60.268 61.300 -0.440 0.000 1.135 91 I CB 1.749 39.574 38.000 -0.290 0.000 1.288 91 I HN 0.501 nan 8.210 nan 0.000 0.448 92 Q N 6.332 125.921 119.800 -0.352 0.000 2.372 92 Q HA 0.179 4.517 4.340 -0.004 0.000 0.259 92 Q C -0.442 175.462 176.000 -0.160 0.000 0.993 92 Q CA -0.343 55.281 55.803 -0.298 0.000 0.854 92 Q CB 1.015 29.479 28.738 -0.458 0.000 1.231 92 Q HN 0.462 nan 8.270 nan 0.000 0.462 93 E N 3.465 123.632 120.200 -0.056 0.000 2.289 93 E HA 0.141 4.489 4.350 -0.004 0.000 0.278 93 E C -0.975 175.670 176.600 0.075 0.000 1.032 93 E CA -0.128 56.254 56.400 -0.030 0.000 0.854 93 E CB 0.581 30.226 29.700 -0.092 0.000 1.046 93 E HN 0.824 nan 8.360 nan 0.000 0.409 94 C N 5.598 124.946 119.300 0.080 0.000 3.025 94 C HA 0.235 4.693 4.460 -0.004 0.000 0.240 94 C C 0.430 175.486 174.990 0.110 0.000 2.061 94 C CA -0.772 58.337 59.018 0.152 0.000 1.571 94 C CB -1.172 26.694 27.740 0.211 0.000 3.075 94 C HN 0.531 nan 8.230 nan 0.000 0.479 95 V N -1.649 118.311 119.914 0.078 0.000 3.262 95 V HA 0.681 4.799 4.120 -0.004 0.000 0.313 95 V C -2.567 173.570 176.094 0.071 0.000 1.070 95 V CA -2.227 60.106 62.300 0.055 0.000 1.049 95 V CB -0.117 31.721 31.823 0.024 0.000 1.157 95 V HN 0.114 nan 8.190 nan 0.000 0.454 96 P HA 0.062 nan 4.420 nan 0.000 0.267 96 P C -0.473 176.863 177.300 0.060 0.000 1.195 96 P CA 0.218 63.350 63.100 0.053 0.000 0.773 96 P CB 0.182 31.903 31.700 0.035 0.000 0.837 97 E N 2.319 122.553 120.200 0.058 0.000 2.053 97 E HA 0.008 4.356 4.350 -0.004 0.000 0.297 97 E C -0.511 176.109 176.600 0.033 0.000 1.173 97 E CA 0.147 56.578 56.400 0.052 0.000 1.219 97 E CB -1.282 28.445 29.700 0.044 0.000 1.103 97 E HN 0.183 nan 8.360 nan 0.000 0.476 98 N N 4.275 122.996 118.700 0.035 0.000 2.480 98 N HA 0.034 4.772 4.740 -0.004 0.000 0.289 98 N C 0.254 175.780 175.510 0.026 0.000 1.073 98 N CA -0.409 52.655 53.050 0.023 0.000 0.885 98 N CB 1.135 39.635 38.487 0.022 0.000 1.421 98 N HN 0.353 nan 8.380 nan 0.000 0.503 99 L N 3.914 125.145 121.223 0.014 0.000 2.013 99 L HA -0.117 4.221 4.340 -0.004 0.000 0.212 99 L C 1.483 178.365 176.870 0.020 0.000 1.073 99 L CA 2.069 56.915 54.840 0.010 0.000 0.753 99 L CB -0.368 41.686 42.059 -0.008 0.000 0.890 99 L HN 0.586 nan 8.230 nan 0.000 0.432 100 D N -0.691 119.720 120.400 0.017 0.000 2.123 100 D HA -0.215 4.423 4.640 -0.004 0.000 0.196 100 D C 2.189 178.507 176.300 0.030 0.000 0.992 100 D CA 1.653 55.665 54.000 0.021 0.000 0.833 100 D CB -0.255 40.554 40.800 0.015 0.000 0.954 100 D HN 0.333 nan 8.370 nan 0.000 0.455 101 L N 1.399 122.640 121.223 0.029 0.000 2.027 101 L HA -0.137 4.201 4.340 -0.004 0.000 0.206 101 L C 1.991 178.885 176.870 0.039 0.000 1.074 101 L CA 1.767 56.624 54.840 0.028 0.000 0.745 101 L CB -0.333 41.740 42.059 0.024 0.000 0.898 101 L HN -0.148 nan 8.230 nan 0.000 0.433 102 K N -0.785 119.655 120.400 0.066 0.000 2.097 102 K HA -0.164 4.154 4.320 -0.004 0.000 0.206 102 K C 2.211 178.938 176.600 0.211 0.000 1.049 102 K CA 1.498 57.863 56.287 0.129 0.000 0.933 102 K CB -0.205 32.411 32.500 0.194 0.000 0.717 102 K HN 0.340 nan 8.250 nan 0.000 0.442 103 R N 1.081 121.668 120.500 0.145 0.000 2.081 103 R HA -0.143 4.195 4.340 -0.004 0.000 0.235 103 R C 2.376 178.756 176.300 0.134 0.000 1.131 103 R CA 1.438 57.627 56.100 0.150 0.000 0.960 103 R CB -0.152 30.190 30.300 0.071 0.000 0.856 103 R HN 0.143 nan 8.270 nan 0.000 0.436 104 K N 0.681 121.125 120.400 0.074 0.000 2.057 104 K HA -0.135 4.183 4.320 -0.004 0.000 0.207 104 K C 1.978 178.589 176.600 0.018 0.000 1.049 104 K CA 1.141 57.455 56.287 0.044 0.000 0.931 104 K CB 0.073 32.588 32.500 0.026 0.000 0.714 104 K HN 0.017 nan 8.250 nan 0.000 0.440 105 I N 0.848 121.399 120.570 -0.032 0.000 2.179 105 I HA -0.245 3.923 4.170 -0.004 0.000 0.242 105 I C 2.108 178.094 176.117 -0.217 0.000 1.088 105 I CA 1.508 62.709 61.300 -0.166 0.000 1.357 105 I CB -1.144 36.668 38.000 -0.313 0.000 1.051 105 I HN 0.115 nan 8.210 nan 0.000 0.409 106 F N 1.161 121.145 119.950 0.057 0.000 2.234 106 F HA -0.066 4.454 4.527 -0.011 0.000 0.299 106 F C 2.564 178.401 175.800 0.061 0.000 1.087 106 F CA 1.101 59.151 58.000 0.083 0.000 1.340 106 F CB -0.860 38.253 39.000 0.188 0.000 1.031 106 F HN 0.016 nan 8.300 nan 0.000 0.500 107 A N -0.375 122.557 122.820 0.187 0.000 1.930 107 A HA -0.191 4.127 4.320 -0.004 0.000 0.217 107 A C 2.134 179.756 177.584 0.064 0.000 1.175 107 A CA 1.359 53.467 52.037 0.119 0.000 0.627 107 A CB -0.641 18.411 19.000 0.086 0.000 0.815 107 A HN 0.425 nan 8.150 nan 0.000 0.443 108 Q N -0.393 119.420 119.800 0.022 0.000 2.119 108 Q HA -0.036 4.302 4.340 -0.004 0.000 0.201 108 Q C 2.021 177.998 176.000 -0.037 0.000 0.972 108 Q CA 1.279 57.072 55.803 -0.017 0.000 0.847 108 Q CB -0.290 28.421 28.738 -0.044 0.000 0.903 108 Q HN 0.659 nan 8.270 nan 0.000 0.433 109 L N 0.419 121.614 121.223 -0.047 0.000 2.109 109 L HA -0.168 4.170 4.340 -0.004 0.000 0.207 109 L C 2.032 178.893 176.870 -0.016 0.000 1.086 109 L CA 1.011 55.809 54.840 -0.068 0.000 0.760 109 L CB -0.345 41.662 42.059 -0.087 0.000 0.910 109 L HN 0.215 nan 8.230 nan 0.000 0.437 110 D N 0.020 120.466 120.400 0.076 0.000 2.190 110 D HA -0.195 4.443 4.640 -0.004 0.000 0.200 110 D C 2.174 178.576 176.300 0.171 0.000 0.992 110 D CA 1.462 55.566 54.000 0.173 0.000 0.854 110 D CB 0.157 41.066 40.800 0.181 0.000 0.936 110 D HN 0.302 nan 8.370 nan 0.000 0.462 111 S N -0.817 114.928 115.700 0.075 0.000 2.558 111 S HA -0.016 4.452 4.470 -0.004 0.000 0.217 111 S C 1.845 176.460 174.600 0.025 0.000 0.975 111 S CA 0.389 58.622 58.200 0.054 0.000 0.912 111 S CB -0.489 62.726 63.200 0.025 0.000 0.776 111 S HN 0.583 nan 8.310 nan 0.000 0.526 112 I N -1.018 119.543 120.570 -0.015 0.000 4.403 112 I HA 0.412 4.580 4.170 -0.004 0.000 0.331 112 I C 0.280 176.342 176.117 -0.092 0.000 1.327 112 I CA -0.657 60.612 61.300 -0.050 0.000 1.175 112 I CB 0.643 38.597 38.000 -0.076 0.000 1.165 112 I HN 0.158 nan 8.210 nan 0.000 0.413 113 V N 0.804 120.621 119.914 -0.162 0.000 2.997 113 V HA 0.497 4.615 4.120 -0.004 0.000 0.311 113 V C -0.110 175.797 176.094 -0.311 0.000 1.066 113 V CA -0.509 61.632 62.300 -0.266 0.000 1.039 113 V CB 1.146 32.749 31.823 -0.368 0.000 1.081 113 V HN 0.391 nan 8.190 nan 0.000 0.467 114 D N 0.899 121.155 120.400 -0.240 0.000 2.507 114 D HA 0.197 4.835 4.640 -0.004 0.000 0.280 114 D C 0.553 176.764 176.300 -0.148 0.000 1.219 114 D CA 0.131 54.058 54.000 -0.121 0.000 1.085 114 D CB 0.166 40.925 40.800 -0.068 0.000 1.134 114 D HN 0.691 nan 8.370 nan 0.000 0.583 115 D N -1.882 118.523 120.400 0.009 0.000 2.339 115 D HA -0.050 4.588 4.640 -0.004 0.000 0.217 115 D C 1.434 177.730 176.300 -0.006 0.000 1.050 115 D CA 0.021 54.058 54.000 0.063 0.000 0.856 115 D CB 0.050 40.899 40.800 0.082 0.000 0.922 115 D HN 0.408 nan 8.370 nan 0.000 0.518 116 R N 0.570 121.043 120.500 -0.044 0.000 2.087 116 R HA 0.078 4.416 4.340 -0.004 0.000 0.216 116 R C 0.778 177.037 176.300 -0.068 0.000 1.114 116 R CA 0.044 56.118 56.100 -0.043 0.000 1.002 116 R CB -0.027 30.252 30.300 -0.035 0.000 0.903 116 R HN 0.027 nan 8.270 nan 0.000 0.445 117 V N 2.482 122.333 119.914 -0.106 0.000 2.720 117 V HA 0.027 4.145 4.120 -0.004 0.000 0.307 117 V C -0.292 175.711 176.094 -0.152 0.000 1.071 117 V CA 0.203 62.424 62.300 -0.133 0.000 1.199 117 V CB 1.235 32.956 31.823 -0.171 0.000 0.900 117 V HN 0.019 nan 8.190 nan 0.000 0.494 118 V N 7.989 127.807 119.914 -0.160 0.000 2.465 118 V HA 0.332 4.450 4.120 -0.004 0.000 0.279 118 V C 0.207 176.114 176.094 -0.313 0.000 1.045 118 V CA -0.465 61.720 62.300 -0.192 0.000 0.938 118 V CB 1.381 33.145 31.823 -0.097 0.000 0.986 118 V HN 0.699 nan 8.190 nan 0.000 0.467 119 L N 4.659 125.726 121.223 -0.261 0.000 2.272 119 L HA 0.479 4.817 4.340 -0.004 0.000 0.284 119 L C 0.254 177.019 176.870 -0.175 0.000 1.045 119 L CA 0.212 54.960 54.840 -0.154 0.000 0.842 119 L CB 1.218 43.260 42.059 -0.028 0.000 1.224 119 L HN 0.633 nan 8.230 nan 0.000 0.430 120 S N 2.039 117.642 115.700 -0.162 0.000 2.454 120 S HA 0.491 4.959 4.470 -0.004 0.000 0.306 120 S C -0.409 174.308 174.600 0.196 0.000 1.100 120 S CA -0.411 57.751 58.200 -0.063 0.000 1.087 120 S CB 1.757 64.854 63.200 -0.171 0.000 1.019 120 S HN 0.547 nan 8.310 nan 0.000 0.480 121 S N 3.114 119.014 115.700 0.333 0.000 2.525 121 S HA 0.439 4.906 4.470 -0.004 0.000 0.290 121 S C 0.708 175.498 174.600 0.316 0.000 1.152 121 S CA -0.668 57.794 58.200 0.437 0.000 1.072 121 S CB 1.218 64.709 63.200 0.485 0.000 1.027 121 S HN 0.703 nan 8.310 nan 0.000 0.500 122 S N 2.625 118.521 115.700 0.327 0.000 2.593 122 S HA 0.110 4.578 4.470 -0.004 0.000 0.217 122 S C 0.736 175.584 174.600 0.413 0.000 0.966 122 S CA -0.106 58.348 58.200 0.423 0.000 0.914 122 S CB -0.115 63.382 63.200 0.496 0.000 0.776 122 S HN 0.769 nan 8.310 nan 0.000 0.523 123 S N 2.494 118.386 115.700 0.321 0.000 2.715 123 S HA -0.063 4.405 4.470 -0.004 0.000 0.318 123 S C 1.472 176.208 174.600 0.227 0.000 1.242 123 S CA 0.333 58.682 58.200 0.247 0.000 1.044 123 S CB 0.354 63.674 63.200 0.201 0.000 0.760 123 S HN 0.591 nan 8.310 nan 0.000 0.501 124 S N 3.042 118.794 115.700 0.087 0.000 2.446 124 S HA -0.050 4.418 4.470 -0.004 0.000 0.225 124 S C 1.626 176.009 174.600 -0.362 0.000 1.016 124 S CA 0.720 58.804 58.200 -0.193 0.000 0.943 124 S CB -0.624 62.568 63.200 -0.014 0.000 0.786 124 S HN 1.144 nan 8.310 nan 0.000 0.508 125 C N -0.908 118.239 119.300 -0.255 0.000 4.491 125 C HA 0.508 4.966 4.460 -0.004 0.000 0.458 125 C C 0.361 175.158 174.990 -0.322 0.000 1.644 125 C CA -0.979 57.742 59.018 -0.494 0.000 2.151 125 C CB -1.083 26.465 27.740 -0.320 0.000 3.250 125 C HN 0.421 nan 8.230 nan 0.000 0.648 126 L N 3.084 124.258 121.223 -0.082 0.000 2.499 126 L HA 0.288 4.626 4.340 -0.004 0.000 0.273 126 L C 0.066 176.975 176.870 0.065 0.000 1.195 126 L CA 0.294 55.118 54.840 -0.027 0.000 0.882 126 L CB 0.436 42.485 42.059 -0.016 0.000 1.133 126 L HN 0.314 nan 8.230 nan 0.000 0.483 127 L N 5.256 126.492 121.223 0.021 0.000 2.371 127 L HA 0.154 4.492 4.340 -0.004 0.000 0.272 127 L C -1.339 175.523 176.870 -0.014 0.000 1.124 127 L CA -1.613 53.276 54.840 0.082 0.000 0.816 127 L CB 0.656 42.735 42.059 0.033 0.000 1.129 127 L HN 0.390 nan 8.230 nan 0.000 0.448 128 P HA -0.191 nan 4.420 nan 0.000 0.216 128 P C 1.608 178.948 177.300 0.067 0.000 1.150 128 P CA 1.408 64.542 63.100 0.057 0.000 0.843 128 P CB 0.201 32.065 31.700 0.273 0.000 0.787 129 S N -1.046 114.640 115.700 -0.023 0.000 2.399 129 S HA -0.127 4.341 4.470 -0.004 0.000 0.231 129 S C 1.784 176.385 174.600 0.001 0.000 1.022 129 S CA 1.054 59.217 58.200 -0.061 0.000 0.983 129 S CB -0.813 62.306 63.200 -0.136 0.000 0.803 129 S HN 0.049 nan 8.310 nan 0.000 0.480 130 K N 1.114 121.478 120.400 -0.059 0.000 2.243 130 K HA 0.323 4.641 4.320 -0.004 0.000 0.201 130 K C 1.964 178.482 176.600 -0.137 0.000 1.051 130 K CA 0.443 56.689 56.287 -0.069 0.000 0.970 130 K CB -0.462 31.999 32.500 -0.065 0.000 0.755 130 K HN 0.438 nan 8.250 nan 0.000 0.465 131 L N -0.939 120.089 121.223 -0.326 0.000 2.168 131 L HA 0.029 4.367 4.340 -0.004 0.000 0.203 131 L C 1.378 177.888 176.870 -0.599 0.000 1.078 131 L CA 0.877 55.342 54.840 -0.625 0.000 0.780 131 L CB -0.101 41.188 42.059 -1.283 0.000 0.939 131 L HN -0.020 nan 8.230 nan 0.000 0.451 132 F N -1.641 118.284 119.950 -0.042 0.000 2.706 132 F HA 0.174 4.704 4.527 0.005 0.000 0.308 132 F C 1.166 176.911 175.800 -0.091 0.000 1.095 132 F CA -0.603 57.328 58.000 -0.116 0.000 1.244 132 F CB -0.824 38.038 39.000 -0.230 0.000 1.063 132 F HN -0.246 nan 8.300 nan 0.000 0.582 133 T N 0.766 115.434 114.554 0.189 0.000 2.934 133 T HA 0.356 4.703 4.350 -0.004 0.000 0.306 133 T C 1.331 176.075 174.700 0.072 0.000 1.042 133 T CA 1.261 63.460 62.100 0.165 0.000 1.145 133 T CB 0.415 69.416 68.868 0.222 0.000 0.982 133 T HN 0.637 nan 8.240 nan 0.000 0.544 134 G N 2.309 111.128 108.800 0.033 0.000 2.213 134 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.236 134 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.236 134 G C 0.114 175.019 174.900 0.008 0.000 0.991 134 G CA -0.437 44.675 45.100 0.021 0.000 0.629 134 G HN 0.665 nan 8.290 nan 0.000 0.517 135 L N 0.797 122.024 121.223 0.006 0.000 2.397 135 L HA 0.553 4.891 4.340 -0.004 0.000 0.271 135 L C 2.064 178.903 176.870 -0.052 0.000 1.148 135 L CA -0.008 54.839 54.840 0.012 0.000 0.825 135 L CB 1.133 43.227 42.059 0.060 0.000 1.117 135 L HN 0.203 nan 8.230 nan 0.000 0.456 136 A N 2.434 125.206 122.820 -0.079 0.000 1.902 136 A HA -0.149 4.168 4.320 -0.004 0.000 0.217 136 A C 1.505 178.902 177.584 -0.311 0.000 1.181 136 A CA 1.194 53.103 52.037 -0.214 0.000 0.623 136 A CB -0.453 18.367 19.000 -0.300 0.000 0.818 136 A HN 0.795 nan 8.150 nan 0.000 0.443 137 H N -0.638 118.394 119.070 -0.063 0.000 2.660 137 H HA 0.178 4.719 4.556 -0.025 0.000 0.310 137 H C 1.595 176.831 175.328 -0.154 0.000 1.080 137 H CA 0.453 56.446 56.048 -0.092 0.000 1.145 137 H CB -0.019 29.696 29.762 -0.078 0.000 1.432 137 H HN 0.286 nan 8.280 nan 0.000 0.542 138 V N 1.061 120.906 119.914 -0.115 0.000 2.469 138 V HA -0.263 3.855 4.120 -0.004 0.000 0.251 138 V C 1.915 177.859 176.094 -0.249 0.000 1.064 138 V CA 1.810 63.964 62.300 -0.243 0.000 1.066 138 V CB -0.191 31.434 31.823 -0.329 0.000 0.667 138 V HN 0.343 nan 8.190 nan 0.000 0.461 139 K N -0.550 119.760 120.400 -0.150 0.000 2.280 139 K HA -0.155 4.163 4.320 -0.004 0.000 0.202 139 K C 1.842 178.369 176.600 -0.122 0.000 1.047 139 K CA 1.512 57.733 56.287 -0.111 0.000 0.942 139 K CB -0.101 32.360 32.500 -0.064 0.000 0.739 139 K HN 0.610 nan 8.250 nan 0.000 0.457 140 Q N -0.455 119.263 119.800 -0.137 0.000 2.280 140 Q HA 0.100 4.438 4.340 -0.004 0.000 0.201 140 Q C -0.181 175.647 176.000 -0.286 0.000 0.890 140 Q CA -0.244 55.466 55.803 -0.156 0.000 0.947 140 Q CB 0.592 29.268 28.738 -0.104 0.000 1.081 140 Q HN 0.166 nan 8.270 nan 0.000 0.502 141 C N 0.906 119.935 119.300 -0.453 0.000 2.405 141 C HA 0.713 5.170 4.460 -0.004 0.000 0.365 141 C C 0.196 174.743 174.990 -0.739 0.000 1.233 141 C CA -0.671 57.806 59.018 -0.902 0.000 2.230 141 C CB 0.080 26.812 27.740 -1.679 0.000 2.443 141 C HN 0.472 nan 8.230 nan 0.000 0.556 142 I N 0.939 121.076 120.570 -0.722 0.000 2.897 142 I HA 0.401 4.569 4.170 -0.004 0.000 0.299 142 I C -1.526 174.594 176.117 0.005 0.000 1.527 142 I CA -0.397 60.766 61.300 -0.228 0.000 0.979 142 I CB 1.663 39.593 38.000 -0.118 0.000 1.360 142 I HN 0.361 nan 8.210 nan 0.000 0.495 143 V N 4.842 124.822 119.914 0.110 0.000 2.394 143 V HA 0.730 4.848 4.120 -0.004 0.000 0.282 143 V C 0.124 176.261 176.094 0.072 0.000 1.031 143 V CA -0.236 62.146 62.300 0.136 0.000 0.881 143 V CB 1.365 33.215 31.823 0.045 0.000 0.982 143 V HN 0.717 nan 8.190 nan 0.000 0.451 144 A N 4.289 127.202 122.820 0.154 0.000 2.664 144 A HA 0.383 4.701 4.320 -0.004 0.000 0.338 144 A C -0.245 177.546 177.584 0.344 0.000 1.280 144 A CA -0.448 51.703 52.037 0.191 0.000 0.809 144 A CB -0.079 19.023 19.000 0.171 0.000 1.114 144 A HN 0.949 nan 8.150 nan 0.000 0.479 145 H N 5.052 124.219 119.070 0.162 0.000 2.782 145 H HA 0.330 4.883 4.556 -0.005 0.000 0.285 145 H C -2.547 172.886 175.328 0.175 0.000 1.093 145 H CA -1.469 54.706 56.048 0.212 0.000 1.410 145 H CB 1.260 31.135 29.762 0.188 0.000 1.439 145 H HN 0.411 nan 8.280 nan 0.000 0.469 146 P HA 0.112 nan 4.420 nan 0.000 0.282 146 P C -0.867 176.093 177.300 -0.568 0.000 1.287 146 P CA -0.623 62.252 63.100 -0.375 0.000 0.792 146 P CB 2.039 33.447 31.700 -0.486 0.000 1.163 147 V N 1.107 120.791 119.914 -0.383 0.000 2.444 147 V HA 0.264 4.382 4.120 -0.004 0.000 0.294 147 V C 0.530 176.515 176.094 -0.181 0.000 1.022 147 V CA -0.887 61.258 62.300 -0.257 0.000 0.850 147 V CB 1.079 32.794 31.823 -0.181 0.000 0.992 147 V HN 0.608 nan 8.190 nan 0.000 0.426 148 N N 6.385 125.021 118.700 -0.106 0.000 2.497 148 N HA 0.183 4.920 4.740 -0.004 0.000 0.268 148 N C -2.380 173.106 175.510 -0.040 0.000 1.171 148 N CA -0.816 52.188 53.050 -0.077 0.000 0.948 148 N CB 1.656 40.128 38.487 -0.025 0.000 1.069 148 N HN 0.415 nan 8.380 nan 0.000 0.460 149 P HA 0.308 nan 4.420 nan 0.000 0.293 149 P C -2.408 174.775 177.300 -0.195 0.000 1.313 149 P CA -1.506 61.532 63.100 -0.102 0.000 0.787 149 P CB 1.428 33.104 31.700 -0.039 0.000 0.910 150 P HA -0.179 nan 4.420 nan 0.000 0.217 150 P C 1.259 178.346 177.300 -0.354 0.000 1.148 150 P CA 1.179 64.057 63.100 -0.371 0.000 0.828 150 P CB -0.272 31.095 31.700 -0.556 0.000 0.783 151 Y N -1.831 118.158 120.300 -0.518 0.000 2.421 151 Y HA -0.180 4.367 4.550 -0.004 0.000 0.292 151 Y C 1.539 177.179 175.900 -0.434 0.000 1.136 151 Y CA 1.501 59.278 58.100 -0.539 0.000 1.255 151 Y CB -0.200 37.841 38.460 -0.698 0.000 0.991 151 Y HN -0.015 nan 8.280 nan 0.000 0.552 152 Y N -1.457 118.817 120.300 -0.044 0.000 2.558 152 Y HA 0.276 4.824 4.550 -0.003 0.000 0.273 152 Y C 0.549 176.371 175.900 -0.130 0.000 1.100 152 Y CA -0.733 57.319 58.100 -0.080 0.000 1.276 152 Y CB 0.029 38.463 38.460 -0.044 0.000 1.196 152 Y HN -0.247 nan 8.280 nan 0.000 0.527 153 I N 4.539 125.093 120.570 -0.025 0.000 2.297 153 I HA 0.153 4.321 4.170 -0.004 0.000 0.291 153 I C -1.471 174.552 176.117 -0.157 0.000 1.033 153 I CA -1.687 59.564 61.300 -0.083 0.000 1.253 153 I CB 1.652 39.603 38.000 -0.081 0.000 1.396 153 I HN -0.078 nan 8.210 nan 0.000 0.476 154 P HA -0.109 nan 4.420 nan 0.000 0.225 154 P C 0.598 177.796 177.300 -0.170 0.000 1.156 154 P CA 0.337 63.331 63.100 -0.176 0.000 0.787 154 P CB 0.441 32.057 31.700 -0.141 0.000 0.802 155 L N 1.205 122.342 121.223 -0.144 0.000 2.578 155 L HA 0.033 4.371 4.340 -0.004 0.000 0.279 155 L C -0.463 176.320 176.870 -0.146 0.000 1.227 155 L CA 0.591 55.356 54.840 -0.125 0.000 0.900 155 L CB 0.213 42.212 42.059 -0.100 0.000 1.144 155 L HN -0.249 nan 8.230 nan 0.000 0.496 156 V N 5.445 125.298 119.914 -0.102 0.000 2.488 156 V HA 0.295 4.413 4.120 -0.004 0.000 0.293 156 V C -0.442 175.642 176.094 -0.017 0.000 1.027 156 V CA -0.758 61.509 62.300 -0.054 0.000 0.862 156 V CB 1.550 33.379 31.823 0.009 0.000 1.008 156 V HN 0.751 nan 8.190 nan 0.000 0.428 157 E N 5.234 125.442 120.200 0.013 0.000 2.180 157 E HA 0.384 4.732 4.350 -0.004 0.000 0.283 157 E C -0.873 175.703 176.600 -0.040 0.000 1.061 157 E CA -0.284 56.117 56.400 0.003 0.000 0.861 157 E CB 1.208 30.939 29.700 0.053 0.000 1.056 157 E HN 0.519 nan 8.360 nan 0.000 0.407 158 L N 4.233 125.434 121.223 -0.038 0.000 2.268 158 L HA 0.278 4.616 4.340 -0.004 0.000 0.289 158 L C -0.579 176.233 176.870 -0.097 0.000 1.064 158 L CA -0.744 54.076 54.840 -0.033 0.000 0.824 158 L CB 0.641 42.716 42.059 0.026 0.000 1.202 158 L HN 0.246 nan 8.230 nan 0.000 0.433 159 V N 5.128 124.941 119.914 -0.169 0.000 2.378 159 V HA 0.421 4.539 4.120 -0.004 0.000 0.288 159 V C -2.013 174.047 176.094 -0.056 0.000 1.016 159 V CA -1.540 60.640 62.300 -0.200 0.000 0.840 159 V CB 1.486 32.997 31.823 -0.520 0.000 0.994 159 V HN 0.564 nan 8.190 nan 0.000 0.431 160 P HA 0.275 nan 4.420 nan 0.000 0.281 160 P C -0.900 176.459 177.300 0.099 0.000 1.264 160 P CA -0.355 62.767 63.100 0.037 0.000 0.824 160 P CB 1.347 33.057 31.700 0.018 0.000 1.092 161 H N 1.830 120.925 119.070 0.041 0.000 2.505 161 H HA 0.223 4.779 4.556 0.001 0.000 0.351 161 H C -1.725 173.621 175.328 0.030 0.000 1.151 161 H CA -1.828 54.268 56.048 0.080 0.000 1.339 161 H CB 1.045 30.879 29.762 0.120 0.000 1.483 161 H HN 0.122 nan 8.280 nan 0.000 0.558 162 P HA -0.106 nan 4.420 nan 0.000 0.220 162 P C 0.327 177.732 177.300 0.174 0.000 1.144 162 P CA 1.483 64.587 63.100 0.007 0.000 0.800 162 P CB 0.261 31.896 31.700 -0.107 0.000 0.772 163 E N -2.110 118.362 120.200 0.454 0.000 2.474 163 E HA 0.058 4.405 4.350 -0.004 0.000 0.195 163 E C 0.067 176.707 176.600 0.067 0.000 1.039 163 E CA 0.032 56.546 56.400 0.190 0.000 0.881 163 E CB -0.151 29.610 29.700 0.101 0.000 0.970 163 E HN 0.147 nan 8.360 nan 0.000 0.486 164 T N 2.222 116.828 114.554 0.087 0.000 2.902 164 T HA 0.026 4.373 4.350 -0.004 0.000 0.301 164 T C 0.431 175.126 174.700 -0.009 0.000 1.012 164 T CA -0.071 62.024 62.100 -0.007 0.000 1.151 164 T CB 0.730 69.596 68.868 -0.003 0.000 0.946 164 T HN 0.130 nan 8.240 nan 0.000 0.542 165 S N 3.911 119.593 115.700 -0.030 0.000 2.592 165 S HA 0.224 4.692 4.470 -0.004 0.000 0.271 165 S C -1.815 172.775 174.600 -0.017 0.000 1.326 165 S CA -1.321 56.867 58.200 -0.021 0.000 1.024 165 S CB 0.946 64.131 63.200 -0.025 0.000 0.921 165 S HN 0.313 nan 8.310 nan 0.000 0.527 166 P HA -0.036 nan 4.420 nan 0.000 0.216 166 P C 1.629 178.921 177.300 -0.013 0.000 1.150 166 P CA 1.789 64.881 63.100 -0.014 0.000 0.837 166 P CB -0.218 31.474 31.700 -0.015 0.000 0.786 167 A N -0.869 121.944 122.820 -0.013 0.000 1.908 167 A HA -0.220 4.098 4.320 -0.004 0.000 0.218 167 A C 2.260 179.840 177.584 -0.006 0.000 1.181 167 A CA 2.528 54.560 52.037 -0.008 0.000 0.627 167 A CB -1.913 17.081 19.000 -0.009 0.000 0.818 167 A HN 0.155 nan 8.150 nan 0.000 0.445 168 T N -0.403 114.140 114.554 -0.017 0.000 2.746 168 T HA -0.118 4.230 4.350 -0.004 0.000 0.267 168 T C 1.889 176.587 174.700 -0.003 0.000 1.039 168 T CA 1.640 63.726 62.100 -0.023 0.000 1.142 168 T CB -0.412 68.421 68.868 -0.057 0.000 0.866 168 T HN 0.178 nan 8.240 nan 0.000 0.444 169 V N 1.967 121.880 119.914 -0.001 0.000 2.307 169 V HA -0.150 3.968 4.120 -0.004 0.000 0.245 169 V C 2.369 178.492 176.094 0.048 0.000 1.045 169 V CA 1.675 63.987 62.300 0.021 0.000 1.024 169 V CB -0.560 31.269 31.823 0.009 0.000 0.651 169 V HN 0.410 nan 8.190 nan 0.000 0.449 170 D N 0.005 120.418 120.400 0.021 0.000 2.117 170 D HA -0.151 4.486 4.640 -0.004 0.000 0.197 170 D C 2.408 178.746 176.300 0.063 0.000 0.987 170 D CA 1.270 55.283 54.000 0.022 0.000 0.829 170 D CB -0.265 40.531 40.800 -0.007 0.000 0.961 170 D HN 0.365 nan 8.370 nan 0.000 0.460 171 R N 0.004 120.532 120.500 0.047 0.000 2.081 171 R HA -0.056 4.282 4.340 -0.004 0.000 0.235 171 R C 2.307 178.645 176.300 0.063 0.000 1.131 171 R CA 1.447 57.578 56.100 0.052 0.000 0.960 171 R CB -0.325 29.996 30.300 0.035 0.000 0.856 171 R HN 0.142 nan 8.270 nan 0.000 0.436 172 T N -0.200 114.395 114.554 0.069 0.000 2.857 172 T HA -0.148 4.200 4.350 -0.004 0.000 0.266 172 T C 1.603 176.340 174.700 0.061 0.000 1.048 172 T CA 0.979 63.115 62.100 0.061 0.000 1.139 172 T CB -0.287 68.629 68.868 0.080 0.000 0.874 172 T HN 0.352 nan 8.240 nan 0.000 0.455 173 H N 1.430 120.503 119.070 0.005 0.000 2.321 173 H HA 0.044 4.596 4.556 -0.005 0.000 0.300 173 H C 2.407 177.739 175.328 0.005 0.000 1.087 173 H CA 1.708 57.758 56.048 0.003 0.000 1.319 173 H CB -0.298 29.465 29.762 0.001 0.000 1.379 173 H HN 0.350 nan 8.280 nan 0.000 0.501 174 A N 1.127 124.060 122.820 0.188 0.000 1.902 174 A HA -0.128 4.189 4.320 -0.004 0.000 0.217 174 A C 2.550 180.175 177.584 0.070 0.000 1.181 174 A CA 1.383 53.498 52.037 0.130 0.000 0.623 174 A CB -0.786 18.279 19.000 0.109 0.000 0.818 174 A HN 0.417 nan 8.150 nan 0.000 0.443 175 L N -0.888 120.361 121.223 0.043 0.000 2.056 175 L HA -0.124 4.213 4.340 -0.004 0.000 0.207 175 L C 2.302 179.160 176.870 -0.020 0.000 1.078 175 L CA 1.967 56.817 54.840 0.016 0.000 0.749 175 L CB -0.526 41.487 42.059 -0.078 0.000 0.901 175 L HN 0.285 nan 8.230 nan 0.000 0.433 176 M N -0.710 118.851 119.600 -0.065 0.000 2.159 176 M HA -0.197 4.281 4.480 -0.004 0.000 0.263 176 M C 2.466 178.702 176.300 -0.106 0.000 1.063 176 M CA 1.543 56.783 55.300 -0.099 0.000 1.110 176 M CB -1.270 31.263 32.600 -0.112 0.000 1.374 176 M HN 0.344 nan 8.290 nan 0.000 0.411 177 R N 0.505 120.947 120.500 -0.097 0.000 2.092 177 R HA -0.141 4.196 4.340 -0.004 0.000 0.231 177 R C 2.241 178.531 176.300 -0.016 0.000 1.119 177 R CA 1.371 57.429 56.100 -0.069 0.000 0.970 177 R CB -0.071 30.210 30.300 -0.032 0.000 0.864 177 R HN 0.286 nan 8.270 nan 0.000 0.440 178 K N 1.110 121.529 120.400 0.032 0.000 2.147 178 K HA -0.113 4.204 4.320 -0.004 0.000 0.205 178 K C 1.720 178.370 176.600 0.084 0.000 1.049 178 K CA 1.591 57.931 56.287 0.088 0.000 0.936 178 K CB -0.113 32.501 32.500 0.191 0.000 0.722 178 K HN 0.434 nan 8.250 nan 0.000 0.446 179 I N -3.389 117.204 120.570 0.038 0.000 3.810 179 I HA 0.306 4.473 4.170 -0.004 0.000 0.322 179 I C 0.719 176.776 176.117 -0.101 0.000 1.288 179 I CA 0.411 61.703 61.300 -0.014 0.000 1.143 179 I CB 0.204 38.123 38.000 -0.135 0.000 1.012 179 I HN 0.264 nan 8.210 nan 0.000 0.423 180 G N 0.530 109.278 108.800 -0.088 0.000 2.176 180 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.253 180 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.253 180 G C 0.176 174.986 174.900 -0.151 0.000 0.979 180 G CA -0.115 44.915 45.100 -0.117 0.000 0.641 180 G HN 0.461 nan 8.290 nan 0.000 0.530 181 Q N 0.075 119.778 119.800 -0.162 0.000 2.237 181 Q HA 0.654 4.992 4.340 -0.004 0.000 0.219 181 Q C 0.052 175.962 176.000 -0.150 0.000 0.999 181 Q CA -0.094 55.604 55.803 -0.175 0.000 0.959 181 Q CB 1.210 29.836 28.738 -0.186 0.000 1.173 181 Q HN 0.202 nan 8.270 nan 0.000 0.527 182 S N 2.630 118.242 115.700 -0.147 0.000 2.328 182 S HA 0.326 4.794 4.470 -0.004 0.000 0.204 182 S C -2.311 172.200 174.600 -0.149 0.000 1.475 182 S CA -1.015 57.105 58.200 -0.133 0.000 1.148 182 S CB 0.753 63.896 63.200 -0.096 0.000 1.077 182 S HN 0.338 nan 8.310 nan 0.000 0.479 183 P HA 0.351 nan 4.420 nan 0.000 0.274 183 P C -0.503 176.716 177.300 -0.135 0.000 1.231 183 P CA -0.376 62.584 63.100 -0.234 0.000 0.790 183 P CB 1.185 32.627 31.700 -0.428 0.000 0.951 184 V N -0.095 119.808 119.914 -0.019 0.000 2.876 184 V HA 0.589 4.706 4.120 -0.004 0.000 0.312 184 V C -0.192 175.951 176.094 0.081 0.000 1.085 184 V CA -1.260 61.075 62.300 0.057 0.000 0.945 184 V CB 2.272 34.107 31.823 0.020 0.000 1.017 184 V HN 0.323 nan 8.190 nan 0.000 0.428 185 R N 2.163 122.719 120.500 0.093 0.000 2.230 185 R HA 0.548 4.885 4.340 -0.004 0.000 0.337 185 R C -0.963 175.347 176.300 0.017 0.000 1.063 185 R CA -0.491 55.644 56.100 0.057 0.000 0.935 185 R CB 1.545 31.868 30.300 0.039 0.000 1.121 185 R HN 0.699 nan 8.270 nan 0.000 0.486 186 V N 6.227 126.138 119.914 -0.006 0.000 2.387 186 V HA 0.005 4.123 4.120 -0.004 0.000 0.260 186 V C 1.790 177.879 176.094 -0.009 0.000 1.054 186 V CA 0.041 62.333 62.300 -0.012 0.000 0.967 186 V CB 0.518 32.311 31.823 -0.049 0.000 1.036 186 V HN 0.807 nan 8.190 nan 0.000 0.481 187 L N 3.330 124.554 121.223 0.001 0.000 2.079 187 L HA -0.062 4.276 4.340 -0.004 0.000 0.210 187 L C 0.951 177.822 176.870 0.001 0.000 1.081 187 L CA 1.551 56.391 54.840 -0.000 0.000 0.752 187 L CB -0.288 41.771 42.059 -0.000 0.000 0.896 187 L HN 0.548 nan 8.230 nan 0.000 0.433 188 K N -0.028 120.377 120.400 0.008 0.000 2.468 188 K HA 0.249 4.567 4.320 -0.004 0.000 0.252 188 K C -0.709 175.908 176.600 0.029 0.000 0.932 188 K CA -0.592 55.701 56.287 0.010 0.000 0.794 188 K CB 2.210 34.715 32.500 0.008 0.000 1.241 188 K HN 0.018 nan 8.250 nan 0.000 0.428 189 E N 3.324 123.543 120.200 0.032 0.000 2.415 189 E HA 0.260 4.608 4.350 -0.004 0.000 0.262 189 E C -0.493 176.167 176.600 0.099 0.000 1.038 189 E CA -0.225 56.226 56.400 0.086 0.000 0.921 189 E CB 1.090 30.837 29.700 0.079 0.000 0.950 189 E HN 0.497 nan 8.360 nan 0.000 0.438 190 I N 0.979 121.652 120.570 0.172 0.000 2.842 190 I HA 0.098 4.266 4.170 -0.004 0.000 0.297 190 I C -1.563 174.593 176.117 0.064 0.000 1.380 190 I CA -0.986 60.373 61.300 0.099 0.000 1.018 190 I CB 2.242 40.289 38.000 0.078 0.000 1.311 190 I HN 0.635 nan 8.210 nan 0.000 0.439 191 D N 5.011 125.400 120.400 -0.018 0.000 2.451 191 D HA 0.339 4.977 4.640 -0.004 0.000 0.254 191 D C 0.997 177.201 176.300 -0.160 0.000 1.204 191 D CA 2.082 56.017 54.000 -0.107 0.000 0.896 191 D CB 0.589 41.355 40.800 -0.056 0.000 1.136 191 D HN 0.890 nan 8.370 nan 0.000 0.499 192 G N 3.377 111.951 108.800 -0.376 0.000 2.176 192 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.253 192 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.253 192 G C 0.767 175.494 174.900 -0.289 0.000 0.979 192 G CA -0.054 44.809 45.100 -0.396 0.000 0.641 192 G HN 0.485 nan 8.290 nan 0.000 0.530 193 F N -2.035 117.870 119.950 -0.075 0.000 3.078 193 F HA -0.331 4.195 4.527 -0.002 0.000 0.250 193 F C 2.245 178.016 175.800 -0.048 0.000 1.463 193 F CA 1.504 59.476 58.000 -0.047 0.000 1.788 193 F CB -1.736 37.244 39.000 -0.034 0.000 0.886 193 F HN 0.306 nan 8.300 nan 0.000 0.305 194 V N -0.514 119.525 119.914 0.208 0.000 2.743 194 V HA 0.071 4.188 4.120 -0.004 0.000 0.237 194 V C 1.908 178.010 176.094 0.014 0.000 1.113 194 V CA 0.955 63.299 62.300 0.074 0.000 1.141 194 V CB -0.338 31.518 31.823 0.055 0.000 0.873 194 V HN 0.622 nan 8.190 nan 0.000 0.486 195 L N 0.734 121.982 121.223 0.042 0.000 1.990 195 L HA -0.222 4.116 4.340 -0.004 0.000 0.213 195 L C 2.373 179.173 176.870 -0.118 0.000 1.072 195 L CA 2.067 56.901 54.840 -0.011 0.000 0.755 195 L CB -0.396 41.694 42.059 0.052 0.000 0.889 195 L HN 0.362 nan 8.230 nan 0.000 0.432 196 N N -0.140 118.434 118.700 -0.210 0.000 2.309 196 N HA -0.144 4.594 4.740 -0.004 0.000 0.182 196 N C 1.847 176.938 175.510 -0.699 0.000 1.018 196 N CA 1.026 53.730 53.050 -0.577 0.000 0.876 196 N CB -0.181 37.874 38.487 -0.721 0.000 0.972 196 N HN 0.402 nan 8.380 nan 0.000 0.434 197 R N 0.342 120.644 120.500 -0.329 0.000 2.075 197 R HA 0.052 4.390 4.340 -0.004 0.000 0.232 197 R C 2.185 178.439 176.300 -0.076 0.000 1.126 197 R CA 0.677 56.680 56.100 -0.162 0.000 0.963 197 R CB -0.256 30.010 30.300 -0.056 0.000 0.858 197 R HN 0.211 nan 8.270 nan 0.000 0.435 198 L N 0.454 121.630 121.223 -0.078 0.000 2.056 198 L HA -0.184 4.154 4.340 -0.004 0.000 0.207 198 L C 2.808 179.677 176.870 -0.001 0.000 1.078 198 L CA 1.322 56.145 54.840 -0.028 0.000 0.749 198 L CB -0.517 41.511 42.059 -0.051 0.000 0.901 198 L HN 0.283 nan 8.230 nan 0.000 0.433 199 Q N -0.476 119.290 119.800 -0.057 0.000 2.061 199 Q HA -0.241 4.096 4.340 -0.004 0.000 0.204 199 Q C 2.307 178.410 176.000 0.170 0.000 0.984 199 Q CA 1.874 57.689 55.803 0.020 0.000 0.846 199 Q CB -0.080 28.635 28.738 -0.039 0.000 0.902 199 Q HN 0.401 nan 8.270 nan 0.000 0.421 200 Y N -0.252 120.058 120.300 0.018 0.000 2.293 200 Y HA -0.069 4.479 4.550 -0.003 0.000 0.291 200 Y C 2.314 178.258 175.900 0.074 0.000 1.137 200 Y CA 0.610 58.721 58.100 0.018 0.000 1.202 200 Y CB -1.175 37.276 38.460 -0.015 0.000 0.990 200 Y HN 0.264 nan 8.280 nan 0.000 0.537 201 A N 0.389 123.348 122.820 0.231 0.000 1.877 201 A HA -0.163 4.154 4.320 -0.004 0.000 0.216 201 A C 2.357 180.064 177.584 0.205 0.000 1.186 201 A CA 1.773 53.930 52.037 0.200 0.000 0.620 201 A CB -1.035 18.057 19.000 0.153 0.000 0.822 201 A HN 0.406 nan 8.150 nan 0.000 0.443 202 I N -0.367 120.314 120.570 0.185 0.000 2.163 202 I HA -0.242 3.926 4.170 -0.004 0.000 0.240 202 I C 2.310 178.540 176.117 0.189 0.000 1.081 202 I CA 1.316 62.723 61.300 0.179 0.000 1.353 202 I CB -0.368 37.729 38.000 0.162 0.000 1.054 202 I HN 0.285 nan 8.210 nan 0.000 0.407 203 I N 0.010 120.709 120.570 0.215 0.000 2.208 203 I HA -0.347 3.821 4.170 -0.004 0.000 0.245 203 I C 2.793 179.097 176.117 0.312 0.000 1.097 203 I CA 1.439 62.893 61.300 0.257 0.000 1.363 203 I CB -0.403 37.721 38.000 0.207 0.000 1.051 203 I HN 0.242 nan 8.210 nan 0.000 0.413 204 S N 0.491 116.349 115.700 0.263 0.000 2.359 204 S HA -0.272 4.196 4.470 -0.004 0.000 0.224 204 S C 1.998 176.666 174.600 0.114 0.000 1.035 204 S CA 2.131 60.460 58.200 0.216 0.000 1.018 204 S CB -0.181 63.127 63.200 0.179 0.000 0.876 204 S HN 0.465 nan 8.310 nan 0.000 0.448 205 E N 1.224 121.446 120.200 0.037 0.000 2.072 205 E HA 0.082 4.430 4.350 -0.004 0.000 0.191 205 E C 1.982 178.550 176.600 -0.053 0.000 0.985 205 E CA 1.446 57.742 56.400 -0.174 0.000 0.801 205 E CB -0.770 28.772 29.700 -0.263 0.000 0.750 205 E HN 0.469 nan 8.360 nan 0.000 0.452 206 A N 1.052 123.916 122.820 0.073 0.000 1.908 206 A HA -0.190 4.128 4.320 -0.004 0.000 0.218 206 A C 2.265 179.915 177.584 0.109 0.000 1.181 206 A CA 1.459 53.551 52.037 0.090 0.000 0.627 206 A CB -1.411 17.676 19.000 0.145 0.000 0.818 206 A HN 0.655 nan 8.150 nan 0.000 0.445 207 W N 0.690 121.991 121.300 0.002 0.000 2.335 207 W HA -0.169 4.489 4.660 -0.003 0.000 0.311 207 W C 2.376 178.848 176.519 -0.078 0.000 1.213 207 W CA 1.942 59.280 57.345 -0.012 0.000 1.274 207 W CB -0.251 29.214 29.460 0.008 0.000 1.148 207 W HN 0.359 nan 8.180 nan 0.000 0.498 208 R N -0.145 120.414 120.500 0.098 0.000 2.115 208 R HA -0.138 4.200 4.340 -0.004 0.000 0.230 208 R C 2.330 178.583 176.300 -0.079 0.000 1.111 208 R CA 1.279 57.367 56.100 -0.020 0.000 0.976 208 R CB -0.755 29.500 30.300 -0.076 0.000 0.870 208 R HN 0.267 nan 8.270 nan 0.000 0.445 209 L N 0.099 121.270 121.223 -0.086 0.000 2.083 209 L HA -0.160 4.178 4.340 -0.004 0.000 0.209 209 L C 2.310 179.122 176.870 -0.097 0.000 1.083 209 L CA 0.967 55.756 54.840 -0.084 0.000 0.752 209 L CB -0.344 41.675 42.059 -0.067 0.000 0.899 209 L HN 0.029 nan 8.230 nan 0.000 0.433 210 V N -0.242 119.588 119.914 -0.139 0.000 2.379 210 V HA -0.258 3.860 4.120 -0.004 0.000 0.245 210 V C 2.445 178.423 176.094 -0.194 0.000 1.044 210 V CA 1.829 64.017 62.300 -0.187 0.000 1.036 210 V CB -0.378 31.267 31.823 -0.296 0.000 0.664 210 V HN 0.492 nan 8.190 nan 0.000 0.453 211 E N 0.107 120.176 120.200 -0.218 0.000 2.118 211 E HA -0.241 4.106 4.350 -0.004 0.000 0.195 211 E C 1.828 178.368 176.600 -0.098 0.000 0.992 211 E CA 1.220 57.522 56.400 -0.164 0.000 0.804 211 E CB 0.039 29.666 29.700 -0.122 0.000 0.741 211 E HN 0.513 nan 8.360 nan 0.000 0.458 212 E N -0.626 119.525 120.200 -0.082 0.000 2.502 212 E HA 0.033 4.380 4.350 -0.004 0.000 0.194 212 E C 0.893 177.462 176.600 -0.053 0.000 1.062 212 E CA 0.691 57.057 56.400 -0.057 0.000 0.867 212 E CB 0.532 30.204 29.700 -0.046 0.000 0.888 212 E HN 0.457 nan 8.360 nan 0.000 0.510 213 G N 1.761 110.521 108.800 -0.067 0.000 2.176 213 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.252 213 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.252 213 G C 0.889 175.762 174.900 -0.046 0.000 1.024 213 G CA 0.365 45.430 45.100 -0.057 0.000 0.755 213 G HN 0.264 nan 8.290 nan 0.000 0.507 214 I N -1.075 119.467 120.570 -0.048 0.000 2.406 214 I HA 0.228 4.396 4.170 -0.004 0.000 0.249 214 I C 1.420 177.517 176.117 -0.034 0.000 1.122 214 I CA 1.309 62.588 61.300 -0.035 0.000 1.431 214 I CB -0.355 37.625 38.000 -0.033 0.000 1.087 214 I HN 0.351 nan 8.210 nan 0.000 0.424 215 V N -0.362 119.525 119.914 -0.045 0.000 3.147 215 V HA 0.362 4.480 4.120 -0.004 0.000 0.299 215 V C -0.361 175.699 176.094 -0.056 0.000 1.302 215 V CA -0.698 61.578 62.300 -0.041 0.000 1.015 215 V CB 2.318 34.123 31.823 -0.030 0.000 1.086 215 V HN 0.363 nan 8.190 nan 0.000 0.437 216 S N 4.852 120.522 115.700 -0.050 0.000 2.593 216 S HA 0.443 4.911 4.470 -0.004 0.000 0.269 216 S C -1.929 172.633 174.600 -0.064 0.000 1.334 216 S CA -0.253 57.910 58.200 -0.061 0.000 1.015 216 S CB 1.141 64.312 63.200 -0.049 0.000 0.912 216 S HN 0.664 nan 8.310 nan 0.000 0.541 217 P HA -0.089 nan 4.420 nan 0.000 0.215 217 P C 1.808 179.085 177.300 -0.039 0.000 1.153 217 P CA 1.403 64.458 63.100 -0.076 0.000 0.853 217 P CB -0.107 31.535 31.700 -0.098 0.000 0.788 218 S N -1.055 114.623 115.700 -0.036 0.000 2.368 218 S HA -0.171 4.297 4.470 -0.004 0.000 0.225 218 S C 1.722 176.313 174.600 -0.014 0.000 1.030 218 S CA 1.651 59.838 58.200 -0.022 0.000 0.999 218 S CB -1.128 62.055 63.200 -0.028 0.000 0.844 218 S HN 0.010 nan 8.310 nan 0.000 0.459 219 D N 1.001 121.390 120.400 -0.019 0.000 2.149 219 D HA -0.017 4.621 4.640 -0.004 0.000 0.201 219 D C 1.902 178.200 176.300 -0.005 0.000 0.972 219 D CA 0.611 54.604 54.000 -0.012 0.000 0.835 219 D CB -0.417 40.373 40.800 -0.016 0.000 0.966 219 D HN 0.401 nan 8.370 nan 0.000 0.476 220 L N 0.656 121.873 121.223 -0.009 0.000 2.046 220 L HA -0.183 4.155 4.340 -0.004 0.000 0.208 220 L C 1.569 178.452 176.870 0.021 0.000 1.077 220 L CA 1.604 56.446 54.840 0.003 0.000 0.747 220 L CB -0.070 41.987 42.059 -0.004 0.000 0.896 220 L HN -0.154 nan 8.230 nan 0.000 0.432 221 D N -0.197 120.216 120.400 0.022 0.000 2.149 221 D HA -0.189 4.449 4.640 -0.004 0.000 0.198 221 D C 2.319 178.642 176.300 0.038 0.000 0.990 221 D CA 1.329 55.353 54.000 0.039 0.000 0.839 221 D CB -0.133 40.690 40.800 0.038 0.000 0.948 221 D HN 0.376 nan 8.370 nan 0.000 0.460 222 L N 0.073 121.311 121.223 0.025 0.000 2.141 222 L HA -0.124 4.214 4.340 -0.004 0.000 0.209 222 L C 2.433 179.317 176.870 0.022 0.000 1.094 222 L CA 0.380 55.234 54.840 0.024 0.000 0.763 222 L CB -0.197 41.870 42.059 0.014 0.000 0.908 222 L HN -0.054 nan 8.230 nan 0.000 0.437 223 V N -0.398 119.527 119.914 0.018 0.000 2.469 223 V HA -0.329 3.789 4.120 -0.004 0.000 0.251 223 V C 2.303 178.405 176.094 0.013 0.000 1.064 223 V CA 1.964 64.272 62.300 0.013 0.000 1.066 223 V CB -0.320 31.512 31.823 0.015 0.000 0.667 223 V HN 0.431 nan 8.190 nan 0.000 0.461 224 M N 0.705 120.322 119.600 0.028 0.000 2.257 224 M HA -0.052 4.426 4.480 -0.004 0.000 0.260 224 M C 2.518 178.837 176.300 0.032 0.000 1.102 224 M CA 2.198 57.519 55.300 0.034 0.000 1.169 224 M CB -0.557 32.083 32.600 0.066 0.000 1.323 224 M HN 0.367 nan 8.290 nan 0.000 0.447 225 S N -0.886 114.843 115.700 0.050 0.000 2.382 225 S HA -0.116 4.351 4.470 -0.004 0.000 0.228 225 S C 1.222 175.852 174.600 0.050 0.000 1.027 225 S CA 1.700 59.937 58.200 0.060 0.000 0.991 225 S CB -0.649 62.604 63.200 0.088 0.000 0.823 225 S HN 0.553 nan 8.310 nan 0.000 0.469 226 D N 0.797 121.220 120.400 0.038 0.000 2.424 226 D HA 0.460 5.097 4.640 -0.004 0.000 0.220 226 D C 0.901 177.210 176.300 0.015 0.000 1.150 226 D CA 0.466 54.485 54.000 0.032 0.000 0.831 226 D CB 0.695 41.514 40.800 0.032 0.000 0.981 226 D HN 0.518 nan 8.370 nan 0.000 0.500 227 G N -0.253 108.547 108.800 0.000 0.000 3.009 227 G HA2 0.019 3.977 3.960 -0.004 0.000 0.183 227 G HA3 0.019 3.977 3.960 -0.004 0.000 0.183 227 G C 0.797 175.654 174.900 -0.071 0.000 1.613 227 G CA -0.218 44.867 45.100 -0.024 0.000 0.910 227 G HN 0.136 nan 8.290 nan 0.000 0.785 228 L N 1.990 123.146 121.223 -0.112 0.000 2.079 228 L HA 0.121 4.459 4.340 -0.004 0.000 0.210 228 L C 2.669 179.329 176.870 -0.350 0.000 1.081 228 L CA 2.901 57.578 54.840 -0.272 0.000 0.752 228 L CB -0.802 41.112 42.059 -0.241 0.000 0.896 228 L HN 0.400 nan 8.230 nan 0.000 0.433 229 G N -1.084 107.643 108.800 -0.120 0.000 2.432 229 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.219 229 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.219 229 G C 1.536 176.434 174.900 -0.004 0.000 1.135 229 G CA 0.988 46.083 45.100 -0.008 0.000 0.767 229 G HN 0.426 nan 8.290 nan 0.000 0.550 230 M N 0.506 120.098 119.600 -0.013 0.000 2.117 230 M HA -0.065 4.413 4.480 -0.004 0.000 0.262 230 M C 2.724 179.090 176.300 0.110 0.000 1.065 230 M CA 1.812 57.141 55.300 0.048 0.000 1.114 230 M CB -0.263 32.376 32.600 0.065 0.000 1.361 230 M HN 0.359 nan 8.290 nan 0.000 0.408 231 R N -0.480 120.038 120.500 0.031 0.000 2.090 231 R HA -0.144 4.194 4.340 -0.004 0.000 0.228 231 R C 1.592 178.017 176.300 0.209 0.000 1.110 231 R CA 1.391 57.553 56.100 0.103 0.000 0.973 231 R CB -0.786 29.491 30.300 -0.039 0.000 0.869 231 R HN 0.251 nan 8.270 nan 0.000 0.440 232 Y N 1.172 121.496 120.300 0.040 0.000 2.574 232 Y HA 0.156 4.704 4.550 -0.003 0.000 0.294 232 Y C 2.365 178.217 175.900 -0.080 0.000 1.142 232 Y CA -0.025 58.074 58.100 -0.002 0.000 1.314 232 Y CB -0.419 38.038 38.460 -0.005 0.000 0.991 232 Y HN 0.295 nan 8.280 nan 0.000 0.555 233 A N -1.753 121.049 122.820 -0.030 0.000 2.167 233 A HA 0.027 4.344 4.320 -0.004 0.000 0.214 233 A C 1.337 178.533 177.584 -0.647 0.000 1.151 233 A CA 0.968 52.772 52.037 -0.389 0.000 0.735 233 A CB -0.611 18.023 19.000 -0.610 0.000 0.802 233 A HN 0.317 nan 8.150 nan 0.000 0.467 234 F N -1.533 118.458 119.950 0.069 0.000 2.699 234 F HA 0.470 4.995 4.527 -0.004 0.000 0.295 234 F C 0.374 176.207 175.800 0.055 0.000 1.052 234 F CA -0.196 57.831 58.000 0.046 0.000 1.239 234 F CB 0.557 39.578 39.000 0.036 0.000 1.018 234 F HN -0.118 nan 8.300 nan 0.000 0.627 235 I N -0.442 120.281 120.570 0.255 0.000 2.619 235 I HA 0.484 4.652 4.170 -0.004 0.000 0.292 235 I C 0.460 176.680 176.117 0.170 0.000 1.100 235 I CA -1.054 60.356 61.300 0.184 0.000 1.043 235 I CB 1.721 39.830 38.000 0.182 0.000 1.239 235 I HN 0.023 nan 8.210 nan 0.000 0.420 236 G N 4.918 113.756 108.800 0.063 0.000 2.684 236 G HA2 0.203 4.161 3.960 -0.004 0.000 0.255 236 G HA3 0.203 4.161 3.960 -0.004 0.000 0.255 236 G C -1.435 173.454 174.900 -0.017 0.000 1.219 236 G CA -0.683 44.390 45.100 -0.045 0.000 0.901 236 G HN 0.464 nan 8.290 nan 0.000 0.548 237 P HA -0.084 nan 4.420 nan 0.000 0.218 237 P C 1.849 179.142 177.300 -0.011 0.000 1.149 237 P CA 0.999 64.077 63.100 -0.036 0.000 0.817 237 P CB 0.214 31.815 31.700 -0.166 0.000 0.785 238 L N -0.163 121.034 121.223 -0.044 0.000 2.068 238 L HA -0.037 4.301 4.340 -0.004 0.000 0.204 238 L C 2.912 179.766 176.870 -0.027 0.000 1.076 238 L CA 1.350 56.158 54.840 -0.052 0.000 0.753 238 L CB -1.088 40.938 42.059 -0.055 0.000 0.910 238 L HN -0.016 nan 8.230 nan 0.000 0.439 239 E N -0.119 120.082 120.200 0.002 0.000 2.204 239 E HA -0.187 4.161 4.350 -0.004 0.000 0.195 239 E C 1.928 178.589 176.600 0.102 0.000 0.990 239 E CA 1.428 57.862 56.400 0.057 0.000 0.821 239 E CB 0.169 29.901 29.700 0.053 0.000 0.750 239 E HN 0.370 nan 8.360 nan 0.000 0.477 240 T N 0.747 115.349 114.554 0.080 0.000 2.746 240 T HA -0.170 4.178 4.350 -0.004 0.000 0.267 240 T C 1.785 176.481 174.700 -0.006 0.000 1.039 240 T CA 1.558 63.709 62.100 0.084 0.000 1.142 240 T CB -0.106 68.860 68.868 0.163 0.000 0.866 240 T HN 0.223 nan 8.240 nan 0.000 0.444 241 M N 0.064 119.566 119.600 -0.163 0.000 2.086 241 M HA -0.099 4.378 4.480 -0.004 0.000 0.261 241 M C 2.277 178.506 176.300 -0.119 0.000 1.067 241 M CA 1.636 56.600 55.300 -0.561 0.000 1.116 241 M CB -0.498 31.596 32.600 -0.844 0.000 1.348 241 M HN 0.246 nan 8.290 nan 0.000 0.407 242 H N 0.748 119.767 119.070 -0.086 0.000 2.390 242 H HA -0.118 4.436 4.556 -0.003 0.000 0.298 242 H C 1.627 176.996 175.328 0.069 0.000 1.106 242 H CA 1.840 57.900 56.048 0.020 0.000 1.297 242 H CB -0.074 29.694 29.762 0.010 0.000 1.375 242 H HN 0.298 nan 8.280 nan 0.000 0.509 243 L N -0.621 120.651 121.223 0.082 0.000 2.375 243 L HA 0.016 4.353 4.340 -0.004 0.000 0.215 243 L C 1.259 178.177 176.870 0.080 0.000 1.108 243 L CA 0.289 55.152 54.840 0.038 0.000 0.830 243 L CB -0.084 42.017 42.059 0.070 0.000 0.959 243 L HN 0.191 nan 8.230 nan 0.000 0.457 244 N N 0.499 119.292 118.700 0.155 0.000 2.434 244 N HA 0.193 4.931 4.740 -0.004 0.000 0.196 244 N C 0.204 175.901 175.510 0.312 0.000 1.183 244 N CA 0.362 53.547 53.050 0.224 0.000 0.849 244 N CB 0.507 39.158 38.487 0.273 0.000 0.992 244 N HN 0.294 nan 8.380 nan 0.000 0.460 245 A N -0.323 122.651 122.820 0.257 0.000 2.534 245 A HA 0.467 4.784 4.320 -0.004 0.000 0.300 245 A C -0.855 176.771 177.584 0.070 0.000 1.223 245 A CA -0.506 51.654 52.037 0.204 0.000 0.666 245 A CB 0.736 19.920 19.000 0.308 0.000 1.316 245 A HN -0.072 nan 8.150 nan 0.000 0.468 246 E N 0.970 121.188 120.200 0.030 0.000 2.368 246 E HA 0.450 4.798 4.350 -0.004 0.000 0.283 246 E C 0.438 176.997 176.600 -0.069 0.000 1.476 246 E CA 0.935 57.318 56.400 -0.028 0.000 1.786 246 E CB -0.363 29.328 29.700 -0.015 0.000 1.518 246 E HN 1.678 nan 8.360 nan 0.000 0.456 247 G N 0.796 109.502 108.800 -0.157 0.000 2.555 247 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.686 247 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.686 247 G C 0.491 175.449 174.900 0.096 0.000 1.275 247 G CA -0.213 44.736 45.100 -0.250 0.000 0.871 247 G HN 0.221 nan 8.290 nan 0.000 0.603 248 M N 0.430 120.253 119.600 0.372 0.000 2.108 248 M HA 0.051 4.529 4.480 -0.004 0.000 0.261 248 M C 2.448 178.876 176.300 0.214 0.000 1.066 248 M CA 2.430 57.908 55.300 0.297 0.000 1.107 248 M CB -0.777 31.970 32.600 0.244 0.000 1.356 248 M HN 0.571 nan 8.290 nan 0.000 0.406 249 L N -1.387 119.931 121.223 0.158 0.000 2.012 249 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 249 L C 2.611 179.538 176.870 0.096 0.000 1.073 249 L CA 1.666 56.570 54.840 0.108 0.000 0.748 249 L CB -1.316 40.788 42.059 0.075 0.000 0.891 249 L HN 0.449 nan 8.230 nan 0.000 0.431 250 S N -0.823 114.929 115.700 0.086 0.000 2.370 250 S HA -0.268 4.200 4.470 -0.004 0.000 0.226 250 S C 2.091 176.722 174.600 0.051 0.000 1.033 250 S CA 1.245 59.469 58.200 0.041 0.000 1.011 250 S CB -0.400 62.818 63.200 0.030 0.000 0.852 250 S HN 0.446 nan 8.310 nan 0.000 0.457 251 Y N 1.295 121.628 120.300 0.055 0.000 2.145 251 Y HA -0.160 4.388 4.550 -0.003 0.000 0.286 251 Y C 2.700 178.672 175.900 0.119 0.000 1.145 251 Y CA 1.679 59.868 58.100 0.149 0.000 1.148 251 Y CB -0.851 37.733 38.460 0.207 0.000 0.981 251 Y HN 0.407 nan 8.280 nan 0.000 0.507 252 C N 0.260 119.750 119.300 0.317 0.000 2.429 252 C HA -0.166 4.292 4.460 -0.004 0.000 0.277 252 C C 2.395 177.409 174.990 0.041 0.000 1.262 252 C CA 1.173 60.312 59.018 0.202 0.000 1.733 252 C CB -1.000 26.837 27.740 0.162 0.000 2.010 252 C HN 0.584 nan 8.230 nan 0.000 0.483 253 D N 0.464 120.860 120.400 -0.008 0.000 2.123 253 D HA -0.110 4.528 4.640 -0.004 0.000 0.196 253 D C 2.375 178.571 176.300 -0.173 0.000 0.992 253 D CA 1.229 55.188 54.000 -0.068 0.000 0.833 253 D CB -0.375 40.388 40.800 -0.062 0.000 0.954 253 D HN 0.548 nan 8.370 nan 0.000 0.455 254 R N -0.936 119.359 120.500 -0.342 0.000 2.100 254 R HA -0.028 4.310 4.340 -0.004 0.000 0.220 254 R C 1.212 177.060 176.300 -0.754 0.000 1.091 254 R CA 0.777 56.476 56.100 -0.668 0.000 0.986 254 R CB 0.046 29.668 30.300 -1.130 0.000 0.888 254 R HN 0.295 nan 8.270 nan 0.000 0.444 255 Y N -0.727 119.437 120.300 -0.226 0.000 2.527 255 Y HA 0.159 4.707 4.550 -0.004 0.000 0.247 255 Y C 2.051 177.915 175.900 -0.060 0.000 1.138 255 Y CA -0.219 57.758 58.100 -0.205 0.000 1.228 255 Y CB 0.254 38.440 38.460 -0.456 0.000 1.252 255 Y HN 0.003 nan 8.280 nan 0.000 0.531 256 S N 0.081 115.835 115.700 0.089 0.000 2.382 256 S HA -0.256 4.212 4.470 -0.004 0.000 0.228 256 S C 1.839 176.476 174.600 0.062 0.000 1.027 256 S CA 1.565 59.824 58.200 0.098 0.000 0.991 256 S CB -0.265 62.980 63.200 0.075 0.000 0.823 256 S HN 0.593 nan 8.310 nan 0.000 0.469 257 E N 1.694 121.915 120.200 0.036 0.000 2.051 257 E HA -0.095 4.253 4.350 -0.004 0.000 0.192 257 E C 2.233 178.856 176.600 0.038 0.000 0.991 257 E CA 1.227 57.642 56.400 0.025 0.000 0.799 257 E CB -0.888 28.817 29.700 0.008 0.000 0.748 257 E HN 0.648 nan 8.360 nan 0.000 0.449 258 G N 0.762 109.599 108.800 0.061 0.000 2.422 258 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.218 258 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.218 258 G C 1.587 176.523 174.900 0.060 0.000 1.146 258 G CA 0.862 46.003 45.100 0.068 0.000 0.769 258 G HN 0.187 nan 8.290 nan 0.000 0.547 259 M N 0.130 119.775 119.600 0.075 0.000 2.086 259 M HA -0.049 4.428 4.480 -0.004 0.000 0.261 259 M C 2.631 178.928 176.300 -0.005 0.000 1.067 259 M CA 1.537 56.869 55.300 0.053 0.000 1.116 259 M CB -0.305 32.353 32.600 0.097 0.000 1.348 259 M HN 0.151 nan 8.290 nan 0.000 0.407 260 K N -0.309 120.094 120.400 0.004 0.000 2.057 260 K HA -0.176 4.142 4.320 -0.004 0.000 0.207 260 K C 2.106 178.689 176.600 -0.028 0.000 1.049 260 K CA 1.211 57.485 56.287 -0.022 0.000 0.931 260 K CB -0.294 32.204 32.500 -0.002 0.000 0.714 260 K HN 0.273 nan 8.250 nan 0.000 0.440 261 R N 1.024 121.523 120.500 -0.002 0.000 2.073 261 R HA -0.122 4.215 4.340 -0.004 0.000 0.234 261 R C 2.128 178.435 176.300 0.012 0.000 1.134 261 R CA 1.288 57.394 56.100 0.010 0.000 0.952 261 R CB -0.188 30.127 30.300 0.025 0.000 0.850 261 R HN -0.013 nan 8.270 nan 0.000 0.433 262 V N 1.494 121.416 119.914 0.013 0.000 2.295 262 V HA -0.252 3.865 4.120 -0.004 0.000 0.246 262 V C 2.408 178.467 176.094 -0.058 0.000 1.049 262 V CA 1.738 64.067 62.300 0.048 0.000 1.024 262 V CB -0.422 31.449 31.823 0.080 0.000 0.648 262 V HN 0.345 nan 8.190 nan 0.000 0.447 263 L N -0.142 120.912 121.223 -0.283 0.000 2.079 263 L HA -0.230 4.108 4.340 -0.004 0.000 0.210 263 L C 2.564 179.242 176.870 -0.320 0.000 1.081 263 L CA 1.851 56.294 54.840 -0.661 0.000 0.752 263 L CB -0.619 41.155 42.059 -0.476 0.000 0.896 263 L HN 0.321 nan 8.230 nan 0.000 0.433 264 K N 0.185 120.517 120.400 -0.112 0.000 2.209 264 K HA -0.158 4.160 4.320 -0.004 0.000 0.204 264 K C 2.131 178.766 176.600 0.058 0.000 1.048 264 K CA 1.457 57.733 56.287 -0.019 0.000 0.940 264 K CB 0.039 32.537 32.500 -0.004 0.000 0.729 264 K HN 0.359 nan 8.250 nan 0.000 0.451 265 S N -0.242 115.524 115.700 0.109 0.000 2.562 265 S HA 0.046 4.513 4.470 -0.004 0.000 0.221 265 S C 0.379 175.156 174.600 0.295 0.000 0.975 265 S CA -0.505 57.799 58.200 0.173 0.000 0.918 265 S CB -0.269 63.027 63.200 0.160 0.000 0.772 265 S HN 0.028 nan 8.310 nan 0.000 0.531 266 F N 3.242 123.211 119.950 0.032 0.000 2.572 266 F HA 0.514 5.039 4.527 -0.004 0.000 0.370 266 F C 1.607 177.423 175.800 0.027 0.000 1.103 266 F CA -0.654 57.366 58.000 0.034 0.000 1.286 266 F CB -0.257 38.768 39.000 0.041 0.000 1.105 266 F HN 0.215 nan 8.300 nan 0.000 0.583 267 G N 1.886 110.752 108.800 0.110 0.000 2.516 267 G HA2 0.384 4.341 3.960 -0.004 0.000 0.276 267 G HA3 0.384 4.341 3.960 -0.004 0.000 0.276 267 G C -0.237 174.698 174.900 0.059 0.000 1.390 267 G CA -0.221 44.914 45.100 0.058 0.000 1.050 267 G HN 0.756 nan 8.290 nan 0.000 0.519 268 S N -1.431 114.282 115.700 0.022 0.000 2.655 268 S HA 0.437 4.905 4.470 -0.004 0.000 0.265 268 S C 0.353 174.939 174.600 -0.024 0.000 1.240 268 S CA -0.712 57.494 58.200 0.010 0.000 0.986 268 S CB 0.788 63.985 63.200 -0.005 0.000 0.985 268 S HN 0.416 nan 8.310 nan 0.000 0.562 269 I N 2.411 122.962 120.570 -0.031 0.000 2.598 269 I HA 0.174 4.342 4.170 -0.004 0.000 0.284 269 I C -1.927 174.066 176.117 -0.208 0.000 1.140 269 I CA -1.575 59.678 61.300 -0.078 0.000 1.420 269 I CB -0.089 37.892 38.000 -0.032 0.000 1.387 269 I HN 0.482 nan 8.210 nan 0.000 0.553 270 P HA 0.083 nan 4.420 nan 0.000 0.272 270 P C -0.027 176.816 177.300 -0.762 0.000 1.230 270 P CA -0.187 62.469 63.100 -0.739 0.000 0.788 270 P CB 0.551 31.385 31.700 -1.444 0.000 0.949 271 E N 0.180 120.083 120.200 -0.494 0.000 2.442 271 E HA 0.059 4.407 4.350 -0.004 0.000 0.195 271 E C -0.368 176.119 176.600 -0.187 0.000 1.030 271 E CA 0.017 56.267 56.400 -0.250 0.000 0.869 271 E CB -0.308 29.333 29.700 -0.098 0.000 0.857 271 E HN 0.319 nan 8.360 nan 0.000 0.505 272 F N 0.992 120.760 119.950 -0.303 0.000 2.969 272 F HA -0.298 4.227 4.527 -0.003 0.000 0.273 272 F C 0.392 176.140 175.800 -0.087 0.000 0.986 272 F CA 0.887 58.604 58.000 -0.473 0.000 0.926 272 F CB -2.228 36.410 39.000 -0.603 0.000 0.887 272 F HN 0.061 nan 8.300 nan 0.000 0.816 273 S N -2.269 113.559 115.700 0.214 0.000 2.862 273 S HA 0.822 5.290 4.470 -0.004 0.000 0.300 273 S C 0.575 175.279 174.600 0.173 0.000 1.240 273 S CA -0.037 58.271 58.200 0.180 0.000 1.025 273 S CB 1.126 64.381 63.200 0.091 0.000 1.340 273 S HN 1.852 nan 8.310 nan 0.000 0.544 274 G N 1.445 110.308 108.800 0.104 0.000 2.582 274 G HA2 0.047 4.005 3.960 -0.004 0.000 0.300 274 G HA3 0.047 4.005 3.960 -0.004 0.000 0.300 274 G C 1.197 176.141 174.900 0.072 0.000 1.300 274 G CA 1.556 46.700 45.100 0.074 0.000 0.959 274 G HN 2.010 nan 8.290 nan 0.000 0.548 275 A N -2.032 120.813 122.820 0.042 0.000 1.892 275 A HA -0.043 4.274 4.320 -0.004 0.000 0.218 275 A C 2.650 180.231 177.584 -0.005 0.000 1.188 275 A CA 3.590 55.635 52.037 0.013 0.000 0.631 275 A CB -1.225 17.773 19.000 -0.005 0.000 0.822 275 A HN 1.420 nan 8.150 nan 0.000 0.447 276 T N -0.975 113.583 114.554 0.007 0.000 2.821 276 T HA -0.103 4.245 4.350 -0.004 0.000 0.267 276 T C 1.828 176.469 174.700 -0.099 0.000 1.046 276 T CA 1.310 63.341 62.100 -0.115 0.000 1.139 276 T CB -0.467 68.307 68.868 -0.157 0.000 0.871 276 T HN 0.227 nan 8.240 nan 0.000 0.454 277 V N 1.419 121.459 119.914 0.210 0.000 2.427 277 V HA -0.158 3.960 4.120 -0.004 0.000 0.248 277 V C 2.299 178.456 176.094 0.105 0.000 1.051 277 V CA 1.818 64.305 62.300 0.312 0.000 1.048 277 V CB -0.394 31.654 31.823 0.375 0.000 0.666 277 V HN 0.527 nan 8.190 nan 0.000 0.456 278 E N -0.226 120.007 120.200 0.056 0.000 2.072 278 E HA -0.272 4.076 4.350 -0.004 0.000 0.191 278 E C 2.247 178.832 176.600 -0.025 0.000 0.985 278 E CA 1.547 57.958 56.400 0.018 0.000 0.801 278 E CB -0.188 29.519 29.700 0.011 0.000 0.750 278 E HN 0.580 nan 8.360 nan 0.000 0.452 279 K N 0.936 121.296 120.400 -0.066 0.000 2.026 279 K HA -0.137 4.181 4.320 -0.004 0.000 0.208 279 K C 2.126 178.650 176.600 -0.126 0.000 1.048 279 K CA 1.121 57.347 56.287 -0.102 0.000 0.929 279 K CB 0.039 32.455 32.500 -0.140 0.000 0.713 279 K HN -0.056 nan 8.250 nan 0.000 0.439 280 V N 1.705 121.504 119.914 -0.192 0.000 2.295 280 V HA -0.245 3.873 4.120 -0.004 0.000 0.246 280 V C 2.178 178.235 176.094 -0.063 0.000 1.049 280 V CA 2.164 64.350 62.300 -0.189 0.000 1.024 280 V CB -0.832 30.777 31.823 -0.356 0.000 0.648 280 V HN 0.495 nan 8.190 nan 0.000 0.447 281 N N 0.077 118.771 118.700 -0.010 0.000 2.104 281 N HA -0.226 4.512 4.740 -0.004 0.000 0.190 281 N C 1.914 177.421 175.510 -0.006 0.000 1.024 281 N CA 1.787 54.850 53.050 0.020 0.000 0.853 281 N CB -0.184 38.330 38.487 0.044 0.000 1.008 281 N HN 0.571 nan 8.380 nan 0.000 0.424 282 Q N -0.616 119.171 119.800 -0.022 0.000 2.084 282 Q HA -0.070 4.268 4.340 -0.004 0.000 0.202 282 Q C 2.105 178.083 176.000 -0.036 0.000 0.978 282 Q CA 1.631 57.416 55.803 -0.029 0.000 0.844 282 Q CB -0.231 28.487 28.738 -0.034 0.000 0.898 282 Q HN 0.527 nan 8.270 nan 0.000 0.426 283 A N 0.571 123.364 122.820 -0.045 0.000 1.930 283 A HA -0.156 4.162 4.320 -0.004 0.000 0.217 283 A C 2.034 179.597 177.584 -0.034 0.000 1.175 283 A CA 1.157 53.167 52.037 -0.045 0.000 0.627 283 A CB -0.293 18.673 19.000 -0.057 0.000 0.815 283 A HN 0.226 nan 8.150 nan 0.000 0.443 284 M N -0.655 118.931 119.600 -0.023 0.000 2.132 284 M HA -0.121 4.357 4.480 -0.004 0.000 0.263 284 M C 2.303 178.594 176.300 -0.016 0.000 1.065 284 M CA 1.136 56.432 55.300 -0.008 0.000 1.122 284 M CB -1.737 30.873 32.600 0.017 0.000 1.365 284 M HN 0.524 nan 8.290 nan 0.000 0.411 285 C N 0.024 119.311 119.300 -0.022 0.000 2.446 285 C HA -0.092 4.365 4.460 -0.004 0.000 0.279 285 C C 2.756 177.710 174.990 -0.059 0.000 1.366 285 C CA 0.604 59.599 59.018 -0.038 0.000 1.763 285 C CB -0.910 26.809 27.740 -0.036 0.000 1.929 285 C HN 0.545 nan 8.230 nan 0.000 0.509 286 K N 1.094 121.463 120.400 -0.051 0.000 2.097 286 K HA -0.120 4.198 4.320 -0.004 0.000 0.205 286 K C 1.930 178.494 176.600 -0.060 0.000 1.050 286 K CA 1.245 57.498 56.287 -0.057 0.000 0.938 286 K CB 0.010 32.481 32.500 -0.047 0.000 0.718 286 K HN 0.453 nan 8.250 nan 0.000 0.442 287 K N -0.490 119.879 120.400 -0.052 0.000 2.098 287 K HA 0.041 4.359 4.320 -0.004 0.000 0.203 287 K C -0.063 176.505 176.600 -0.054 0.000 1.051 287 K CA 0.662 56.916 56.287 -0.055 0.000 0.957 287 K CB 0.652 33.123 32.500 -0.047 0.000 0.738 287 K HN -0.104 nan 8.250 nan 0.000 0.447 288 V N 2.769 122.658 119.914 -0.042 0.000 2.498 288 V HA 0.202 4.320 4.120 -0.004 0.000 0.283 288 V C -2.676 173.392 176.094 -0.044 0.000 1.015 288 V CA -1.996 60.292 62.300 -0.021 0.000 0.867 288 V CB 1.329 33.160 31.823 0.013 0.000 1.025 288 V HN -0.009 nan 8.190 nan 0.000 0.441 289 P HA 0.020 nan 4.420 nan 0.000 0.263 289 P C 0.262 177.527 177.300 -0.058 0.000 1.175 289 P CA 0.267 63.251 63.100 -0.193 0.000 0.761 289 P CB 0.635 32.008 31.700 -0.544 0.000 0.794 290 A N 2.716 125.516 122.820 -0.032 0.000 3.029 290 A HA 0.219 4.536 4.320 -0.004 0.000 0.251 290 A C -0.025 177.576 177.584 0.028 0.000 1.749 290 A CA 0.002 52.046 52.037 0.011 0.000 1.386 290 A CB -1.395 17.612 19.000 0.010 0.000 1.043 290 A HN 0.593 nan 8.150 nan 0.000 0.638 291 D N -2.258 118.178 120.400 0.060 0.000 2.527 291 D HA 0.545 5.182 4.640 -0.004 0.000 0.233 291 D C -2.386 173.973 176.300 0.099 0.000 1.063 291 D CA -2.010 52.039 54.000 0.082 0.000 0.880 291 D CB 1.056 41.922 40.800 0.109 0.000 1.457 291 D HN -0.104 nan 8.370 nan 0.000 0.475 292 P HA -0.268 nan 4.420 nan 0.000 0.217 292 P C 1.101 178.430 177.300 0.049 0.000 1.158 292 P CA 1.482 64.614 63.100 0.053 0.000 0.887 292 P CB 0.227 31.949 31.700 0.037 0.000 0.792 293 E N -1.369 118.858 120.200 0.045 0.000 2.031 293 E HA -0.249 4.099 4.350 -0.004 0.000 0.193 293 E C 1.869 178.422 176.600 -0.078 0.000 0.994 293 E CA 1.314 57.695 56.400 -0.033 0.000 0.800 293 E CB -0.348 29.300 29.700 -0.087 0.000 0.752 293 E HN 0.352 nan 8.360 nan 0.000 0.447 294 H N 0.014 119.089 119.070 0.009 0.000 2.423 294 H HA -0.018 4.536 4.556 -0.004 0.000 0.297 294 H C 2.059 177.396 175.328 0.015 0.000 1.075 294 H CA 1.254 57.305 56.048 0.005 0.000 1.342 294 H CB 0.012 29.772 29.762 -0.004 0.000 1.395 294 H HN 0.156 nan 8.280 nan 0.000 0.530 295 L N -0.317 120.986 121.223 0.133 0.000 2.056 295 L HA -0.118 4.220 4.340 -0.004 0.000 0.207 295 L C 2.686 179.601 176.870 0.076 0.000 1.078 295 L CA 0.910 55.806 54.840 0.093 0.000 0.749 295 L CB -0.490 41.615 42.059 0.076 0.000 0.901 295 L HN 0.340 nan 8.230 nan 0.000 0.433 296 A N 0.088 122.942 122.820 0.057 0.000 1.902 296 A HA -0.173 4.144 4.320 -0.004 0.000 0.217 296 A C 2.527 180.143 177.584 0.053 0.000 1.181 296 A CA 1.735 53.800 52.037 0.048 0.000 0.623 296 A CB -0.706 18.310 19.000 0.028 0.000 0.818 296 A HN 0.400 nan 8.150 nan 0.000 0.443 297 A N -0.347 122.493 122.820 0.033 0.000 1.902 297 A HA -0.162 4.156 4.320 -0.004 0.000 0.217 297 A C 2.197 179.840 177.584 0.098 0.000 1.181 297 A CA 2.146 54.206 52.037 0.037 0.000 0.623 297 A CB -0.418 18.566 19.000 -0.027 0.000 0.818 297 A HN 0.443 nan 8.150 nan 0.000 0.443 298 R N 0.005 120.564 120.500 0.099 0.000 2.092 298 R HA 0.007 4.345 4.340 -0.004 0.000 0.231 298 R C 2.204 178.640 176.300 0.226 0.000 1.119 298 R CA 1.591 57.779 56.100 0.146 0.000 0.970 298 R CB -0.458 29.898 30.300 0.093 0.000 0.864 298 R HN 0.569 nan 8.270 nan 0.000 0.440 299 R N -0.117 120.476 120.500 0.155 0.000 2.092 299 R HA -0.113 4.225 4.340 -0.004 0.000 0.231 299 R C 2.177 178.559 176.300 0.138 0.000 1.119 299 R CA 1.579 57.763 56.100 0.139 0.000 0.970 299 R CB -0.314 30.043 30.300 0.096 0.000 0.864 299 R HN 0.436 nan 8.270 nan 0.000 0.440 300 E N 0.170 120.450 120.200 0.133 0.000 2.077 300 E HA -0.239 4.108 4.350 -0.004 0.000 0.193 300 E C 1.743 178.419 176.600 0.128 0.000 0.989 300 E CA 1.247 57.713 56.400 0.111 0.000 0.800 300 E CB -0.151 29.605 29.700 0.094 0.000 0.746 300 E HN 0.404 nan 8.360 nan 0.000 0.452 301 W N 1.986 123.287 121.300 0.001 0.000 2.355 301 W HA -0.162 4.496 4.660 -0.003 0.000 0.309 301 W C 2.504 179.015 176.519 -0.013 0.000 1.206 301 W CA 2.138 59.479 57.345 -0.008 0.000 1.284 301 W CB -0.304 29.155 29.460 -0.001 0.000 1.145 301 W HN -0.061 nan 8.180 nan 0.000 0.502 302 R N 0.430 121.021 120.500 0.151 0.000 2.096 302 R HA -0.216 4.121 4.340 -0.004 0.000 0.240 302 R C 1.710 177.898 176.300 -0.186 0.000 1.139 302 R CA 2.427 58.486 56.100 -0.069 0.000 0.952 302 R CB -0.871 29.513 30.300 0.139 0.000 0.854 302 R HN 0.106 nan 8.270 nan 0.000 0.436 303 D N 0.084 120.444 120.400 -0.067 0.000 2.144 303 D HA -0.168 4.470 4.640 -0.004 0.000 0.199 303 D C 1.782 177.910 176.300 -0.288 0.000 0.984 303 D CA 1.259 55.227 54.000 -0.052 0.000 0.834 303 D CB -0.219 40.649 40.800 0.113 0.000 0.955 303 D HN 0.336 nan 8.370 nan 0.000 0.465 304 E N 0.135 120.162 120.200 -0.290 0.000 2.106 304 E HA -0.113 4.235 4.350 -0.004 0.000 0.192 304 E C 1.901 178.239 176.600 -0.437 0.000 0.984 304 E CA 0.872 57.059 56.400 -0.356 0.000 0.806 304 E CB -0.407 29.140 29.700 -0.255 0.000 0.750 304 E HN 0.205 nan 8.360 nan 0.000 0.458 305 C N 0.023 119.001 119.300 -0.537 0.000 2.432 305 C HA -0.054 4.404 4.460 -0.004 0.000 0.277 305 C C 2.622 177.394 174.990 -0.364 0.000 1.249 305 C CA 0.698 59.405 59.018 -0.518 0.000 1.725 305 C CB -1.134 26.169 27.740 -0.728 0.000 2.028 305 C HN 0.458 nan 8.230 nan 0.000 0.477 306 L N 0.829 121.851 121.223 -0.335 0.000 2.083 306 L HA -0.184 4.153 4.340 -0.004 0.000 0.209 306 L C 2.635 179.313 176.870 -0.321 0.000 1.083 306 L CA 1.679 56.375 54.840 -0.239 0.000 0.752 306 L CB -0.701 41.296 42.059 -0.104 0.000 0.899 306 L HN 0.413 nan 8.230 nan 0.000 0.433 307 K N 0.488 120.496 120.400 -0.654 0.000 2.026 307 K HA -0.187 4.130 4.320 -0.004 0.000 0.208 307 K C 2.290 178.698 176.600 -0.319 0.000 1.048 307 K CA 1.411 57.234 56.287 -0.774 0.000 0.929 307 K CB 0.016 31.880 32.500 -1.060 0.000 0.713 307 K HN 0.206 nan 8.250 nan 0.000 0.439 308 R N 0.219 120.554 120.500 -0.275 0.000 2.115 308 R HA -0.092 4.246 4.340 -0.004 0.000 0.226 308 R C 2.365 178.599 176.300 -0.109 0.000 1.100 308 R CA 0.958 56.962 56.100 -0.160 0.000 0.980 308 R CB -0.363 29.845 30.300 -0.153 0.000 0.875 308 R HN 0.203 nan 8.270 nan 0.000 0.445 309 L N 1.012 122.155 121.223 -0.133 0.000 2.056 309 L HA -0.032 4.306 4.340 -0.004 0.000 0.207 309 L C 2.240 179.072 176.870 -0.063 0.000 1.078 309 L CA 1.763 56.547 54.840 -0.092 0.000 0.749 309 L CB -0.691 41.281 42.059 -0.146 0.000 0.901 309 L HN 0.098 nan 8.230 nan 0.000 0.433 310 A N -0.338 122.439 122.820 -0.073 0.000 1.883 310 A HA -0.297 4.021 4.320 -0.004 0.000 0.217 310 A C 2.477 180.053 177.584 -0.014 0.000 1.186 310 A CA 2.146 54.162 52.037 -0.035 0.000 0.624 310 A CB -0.682 18.320 19.000 0.003 0.000 0.822 310 A HN 0.532 nan 8.150 nan 0.000 0.444 311 K N -0.809 119.580 120.400 -0.019 0.000 2.026 311 K HA -0.156 4.162 4.320 -0.004 0.000 0.208 311 K C 1.941 178.551 176.600 0.016 0.000 1.048 311 K CA 1.588 57.872 56.287 -0.004 0.000 0.929 311 K CB -0.315 32.177 32.500 -0.014 0.000 0.713 311 K HN 0.327 nan 8.250 nan 0.000 0.439 312 L N 1.882 123.122 121.223 0.029 0.000 2.012 312 L HA -0.180 4.158 4.340 -0.004 0.000 0.210 312 L C 1.838 178.781 176.870 0.122 0.000 1.073 312 L CA 1.878 56.763 54.840 0.075 0.000 0.748 312 L CB -0.398 41.731 42.059 0.117 0.000 0.891 312 L HN 0.101 nan 8.230 nan 0.000 0.431 313 K N -0.866 119.616 120.400 0.137 0.000 2.057 313 K HA -0.149 4.169 4.320 -0.004 0.000 0.207 313 K C 2.178 178.830 176.600 0.087 0.000 1.049 313 K CA 1.645 58.030 56.287 0.165 0.000 0.931 313 K CB -0.225 32.327 32.500 0.086 0.000 0.714 313 K HN 0.321 nan 8.250 nan 0.000 0.440 314 R N 0.907 121.433 120.500 0.042 0.000 2.096 314 R HA -0.156 4.182 4.340 -0.004 0.000 0.235 314 R C 2.343 178.657 176.300 0.023 0.000 1.127 314 R CA 1.507 57.620 56.100 0.021 0.000 0.968 314 R CB -0.174 30.128 30.300 0.003 0.000 0.861 314 R HN 0.339 nan 8.270 nan 0.000 0.440 315 Q N -0.651 119.165 119.800 0.027 0.000 2.167 315 Q HA -0.048 4.290 4.340 -0.004 0.000 0.202 315 Q C 0.698 176.706 176.000 0.014 0.000 0.970 315 Q CA 0.697 56.511 55.803 0.017 0.000 0.855 315 Q CB 0.137 28.884 28.738 0.015 0.000 0.911 315 Q HN 0.151 nan 8.270 nan 0.000 0.438 316 M N 0.000 119.615 119.600 0.026 0.000 2.572 316 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 316 M CA 0.000 55.303 55.300 0.006 0.000 0.988 316 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 316 M HN 0.000 nan 8.290 nan 0.000 0.411