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 3dyd_1_B DATA FIRST_RESID 41 DATA SEQUENCE WSVRPSDXXX XXXXXXXXXX XXXXVKPNPN KTMISLSIGD PTVFGNLPTD DATA SEQUENCE PEVTQAMKDA LDSGKYNGYA PSIGFLSSRE EIASYYHCPE APLEAKDVIL DATA SEQUENCE TSGCSQAIDL CLAVLANPGQ NILVPRPGFS LYKTLAESMG IEVKLYNLLP DATA SEQUENCE EKSWEIDLKQ LEYLIDEKTA CLIVNNPSNP CGSVFSKRHL QKILAVAARQ DATA SEQUENCE CVPILADEIY GDMVFSDCKY EPLATLSTDV PILSCGGLAK RWLVPGWRLG DATA SEQUENCE WILIHDRRDI FGNEIRDGLV KLSQRILGPC TIVQGALKSI LCRTPGEFYH DATA SEQUENCE NTLSFLKSNA DLCYGALAAI PGLRPVRPSG AMYLMVGIEM EHFPEFENDV DATA SEQUENCE EFTERLVAEQ SVHCLPATCF EYPNFIRVVI TVPEVMMLEA CSRIQEFCEQ DATA SEQUENCE HYHC 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 41 W HA 0.000 nan 4.660 nan 0.000 0.303 41 W C 0.000 176.518 176.519 -0.001 0.000 1.175 41 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 41 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 42 S N 0.775 116.652 115.700 0.295 0.000 2.730 42 S HA 0.347 4.817 4.470 0.000 0.000 0.150 42 S C -1.270 173.414 174.600 0.139 0.000 1.139 42 S CA -0.669 57.627 58.200 0.161 0.000 1.155 42 S CB -0.405 62.850 63.200 0.092 0.000 1.682 42 S HN 0.173 nan 8.310 nan 0.000 0.452 43 V N 2.902 122.906 119.914 0.151 0.000 2.368 43 V HA 0.534 4.654 4.120 0.000 0.000 0.266 43 V C 0.425 176.553 176.094 0.057 0.000 1.045 43 V CA -0.128 62.236 62.300 0.107 0.000 0.899 43 V CB 0.346 32.230 31.823 0.101 0.000 1.006 43 V HN 0.645 nan 8.190 nan 0.000 0.470 44 R N 4.459 124.987 120.500 0.046 0.000 2.807 44 R HA 0.629 4.969 4.340 0.000 0.000 0.276 44 R C -2.408 173.905 176.300 0.021 0.000 0.979 44 R CA -1.620 54.497 56.100 0.029 0.000 0.928 44 R CB 1.860 32.177 30.300 0.028 0.000 1.191 44 R HN 0.567 nan 8.270 nan 0.000 0.471 45 P HA 0.052 nan 4.420 nan 0.000 0.272 45 P C -0.420 176.886 177.300 0.009 0.000 1.223 45 P CA -0.372 62.734 63.100 0.009 0.000 0.784 45 P CB 0.842 32.545 31.700 0.004 0.000 0.923 46 S N 0.884 116.589 115.700 0.008 0.000 2.600 46 S HA 0.155 4.625 4.470 0.000 0.000 0.265 46 S C 0.132 174.734 174.600 0.005 0.000 1.325 46 S CA -0.657 57.548 58.200 0.007 0.000 1.002 46 S CB 0.335 63.540 63.200 0.007 0.000 0.921 46 S HN 0.401 nan 8.310 nan 0.000 0.554 66 K N 6.393 126.766 120.400 -0.046 0.000 2.270 66 K HA 0.599 4.919 4.320 0.000 0.000 0.276 66 K C -2.403 174.170 176.600 -0.046 0.000 1.023 66 K CA -1.149 55.112 56.287 -0.043 0.000 0.955 66 K CB 1.505 33.989 32.500 -0.026 0.000 0.975 66 K HN 0.379 nan 8.250 nan 0.000 0.471 67 P HA -0.049 nan 4.420 nan 0.000 0.272 67 P C -0.793 176.493 177.300 -0.023 0.000 1.240 67 P CA -0.447 62.627 63.100 -0.044 0.000 0.791 67 P CB 0.362 32.037 31.700 -0.043 0.000 0.978 68 N N 2.574 121.265 118.700 -0.015 0.000 2.417 68 N HA -0.038 4.702 4.740 0.000 0.000 0.272 68 N C -1.338 174.172 175.510 -0.000 0.000 1.304 68 N CA -1.266 51.784 53.050 0.000 0.000 0.906 68 N CB -0.008 38.484 38.487 0.008 0.000 1.135 68 N HN 0.210 nan 8.380 nan 0.000 0.483 69 P HA -0.052 nan 4.420 nan 0.000 0.230 69 P C 0.494 177.797 177.300 0.005 0.000 1.158 69 P CA 0.822 63.923 63.100 0.002 0.000 0.769 69 P CB 0.435 32.136 31.700 0.002 0.000 0.807 70 N N -0.398 118.306 118.700 0.007 0.000 2.415 70 N HA 0.006 4.746 4.740 0.000 0.000 0.176 70 N C 0.367 175.882 175.510 0.008 0.000 1.042 70 N CA 0.616 53.671 53.050 0.008 0.000 0.902 70 N CB 0.059 38.553 38.487 0.011 0.000 0.986 70 N HN 0.071 nan 8.380 nan 0.000 0.447 71 K N 0.507 120.912 120.400 0.008 0.000 2.274 71 K HA 0.211 4.531 4.320 0.000 0.000 0.262 71 K C -0.644 175.959 176.600 0.005 0.000 0.961 71 K CA -0.505 55.786 56.287 0.007 0.000 0.833 71 K CB 1.518 34.023 32.500 0.007 0.000 1.102 71 K HN 0.105 nan 8.250 nan 0.000 0.436 72 T N 0.703 115.261 114.554 0.007 0.000 2.834 72 T HA 0.133 4.483 4.350 0.000 0.000 0.298 72 T C 0.466 175.174 174.700 0.013 0.000 0.966 72 T CA -0.789 61.317 62.100 0.011 0.000 1.141 72 T CB 0.466 69.342 68.868 0.013 0.000 0.905 72 T HN 0.448 nan 8.240 nan 0.000 0.535 73 M N 3.722 123.334 119.600 0.020 0.000 2.261 73 M HA 0.249 4.729 4.480 0.000 0.000 0.350 73 M C -0.925 175.402 176.300 0.044 0.000 1.343 73 M CA -0.099 55.218 55.300 0.029 0.000 1.003 73 M CB -0.578 32.043 32.600 0.036 0.000 1.848 73 M HN 0.662 nan 8.290 nan 0.000 0.456 74 I N 3.947 124.542 120.570 0.041 0.000 2.382 74 I HA 0.252 4.422 4.170 0.000 0.000 0.286 74 I C -0.387 175.788 176.117 0.096 0.000 1.002 74 I CA -0.538 60.787 61.300 0.042 0.000 1.135 74 I CB 1.751 39.745 38.000 -0.011 0.000 1.288 74 I HN 0.636 nan 8.210 nan 0.000 0.448 75 S N 6.592 122.398 115.700 0.176 0.000 2.438 75 S HA 0.496 4.966 4.470 0.000 0.000 0.293 75 S C 0.459 175.173 174.600 0.191 0.000 1.141 75 S CA -0.518 57.813 58.200 0.218 0.000 1.080 75 S CB 0.520 63.885 63.200 0.275 0.000 0.978 75 S HN 0.580 nan 8.310 nan 0.000 0.479 76 L N 4.490 125.776 121.223 0.106 0.000 2.818 76 L HA 0.217 4.558 4.340 0.000 0.000 0.243 76 L C 1.470 178.380 176.870 0.066 0.000 1.185 76 L CA -0.098 54.795 54.840 0.088 0.000 0.988 76 L CB 0.143 42.231 42.059 0.048 0.000 1.292 76 L HN 0.749 nan 8.230 nan 0.000 0.519 77 S N -1.454 114.258 115.700 0.020 0.000 2.512 77 S HA 0.254 4.724 4.470 0.000 0.000 0.216 77 S C 0.764 175.398 174.600 0.057 0.000 1.006 77 S CA -0.367 57.800 58.200 -0.054 0.000 0.915 77 S CB 0.350 63.297 63.200 -0.422 0.000 0.824 77 S HN 0.075 nan 8.310 nan 0.000 0.497 78 I N 3.397 124.034 120.570 0.111 0.000 2.379 78 I HA 0.262 4.432 4.170 0.000 0.000 0.290 78 I C 1.037 177.245 176.117 0.151 0.000 1.063 78 I CA 0.115 61.479 61.300 0.106 0.000 1.351 78 I CB 0.401 38.435 38.000 0.056 0.000 1.410 78 I HN 0.337 nan 8.210 nan 0.000 0.505 79 G N 5.168 114.076 108.800 0.179 0.000 3.574 79 G HA2 0.045 4.005 3.960 0.000 0.000 0.262 79 G HA3 0.045 4.005 3.960 0.000 0.000 0.262 79 G C 0.015 175.033 174.900 0.198 0.000 1.231 79 G CA -0.017 45.249 45.100 0.277 0.000 1.608 79 G HN 0.650 nan 8.290 nan 0.000 0.628 80 D N 0.429 120.899 120.400 0.115 0.000 2.476 80 D HA 0.253 4.893 4.640 0.000 0.000 0.251 80 D C -1.566 174.751 176.300 0.028 0.000 1.291 80 D CA -1.914 52.118 54.000 0.054 0.000 0.939 80 D CB 2.601 43.404 40.800 0.004 0.000 1.221 80 D HN 0.012 nan 8.370 nan 0.000 0.567 81 P HA -0.071 nan 4.420 nan 0.000 0.225 81 P C 1.073 178.381 177.300 0.014 0.000 1.148 81 P CA 0.707 63.827 63.100 0.034 0.000 0.779 81 P CB 0.345 32.060 31.700 0.025 0.000 0.780 82 T N 0.535 115.076 114.554 -0.021 0.000 2.904 82 T HA -0.074 4.276 4.350 0.000 0.000 0.267 82 T C 1.884 176.537 174.700 -0.079 0.000 1.059 82 T CA 1.393 63.469 62.100 -0.040 0.000 1.137 82 T CB -0.967 67.874 68.868 -0.046 0.000 0.879 82 T HN 0.071 nan 8.240 nan 0.000 0.467 83 V N -0.733 119.073 119.914 -0.181 0.000 2.546 83 V HA -0.111 4.009 4.120 0.000 0.000 0.254 83 V C 1.681 177.491 176.094 -0.474 0.000 1.076 83 V CA 1.567 63.636 62.300 -0.385 0.000 1.087 83 V CB -1.167 30.286 31.823 -0.616 0.000 0.674 83 V HN 0.390 nan 8.190 nan 0.000 0.470 84 F N 1.607 121.560 119.950 0.005 0.000 2.695 84 F HA 0.641 5.168 4.527 0.000 0.000 0.303 84 F C 2.044 177.834 175.800 -0.018 0.000 1.091 84 F CA 0.122 58.121 58.000 -0.001 0.000 1.300 84 F CB -0.047 38.956 39.000 0.005 0.000 1.071 84 F HN 0.358 nan 8.300 nan 0.000 0.578 85 G N 1.097 109.946 108.800 0.081 0.000 2.184 85 G HA2 -0.405 3.555 3.960 0.000 0.000 0.264 85 G HA3 -0.405 3.555 3.960 0.000 0.000 0.264 85 G C 1.226 176.131 174.900 0.008 0.000 0.975 85 G CA 0.749 45.871 45.100 0.037 0.000 0.642 85 G HN 0.468 nan 8.290 nan 0.000 0.536 86 N N 0.110 118.812 118.700 0.003 0.000 2.412 86 N HA 0.139 4.879 4.740 0.000 0.000 0.184 86 N C 0.993 176.375 175.510 -0.215 0.000 1.101 86 N CA 0.463 53.444 53.050 -0.114 0.000 0.881 86 N CB 0.052 38.451 38.487 -0.147 0.000 0.969 86 N HN 0.460 nan 8.380 nan 0.000 0.459 87 L N 1.773 122.923 121.223 -0.122 0.000 2.732 87 L HA 0.403 4.743 4.340 0.000 0.000 0.246 87 L C -2.438 174.418 176.870 -0.022 0.000 1.407 87 L CA -1.514 53.258 54.840 -0.113 0.000 0.861 87 L CB 1.314 43.317 42.059 -0.094 0.000 1.161 87 L HN -0.115 nan 8.230 nan 0.000 0.510 88 P HA 0.039 nan 4.420 nan 0.000 0.272 88 P C 0.201 177.550 177.300 0.082 0.000 1.223 88 P CA 0.064 63.175 63.100 0.019 0.000 0.784 88 P CB 1.084 32.790 31.700 0.010 0.000 0.923 89 T N 0.292 114.856 114.554 0.016 0.000 2.766 89 T HA 0.062 4.412 4.350 0.000 0.000 0.295 89 T C -0.005 174.580 174.700 -0.192 0.000 1.024 89 T CA -0.152 61.917 62.100 -0.052 0.000 1.018 89 T CB -0.159 68.594 68.868 -0.191 0.000 1.002 89 T HN 0.423 nan 8.240 nan 0.000 0.532 90 D N 1.636 121.639 120.400 -0.662 0.000 2.399 90 D HA 0.219 4.859 4.640 0.000 0.000 0.241 90 D C -1.498 174.659 176.300 -0.237 0.000 1.133 90 D CA -1.422 52.260 54.000 -0.530 0.000 0.890 90 D CB 1.105 41.376 40.800 -0.881 0.000 1.201 90 D HN 0.212 nan 8.370 nan 0.000 0.432 91 P HA -0.149 nan 4.420 nan 0.000 0.219 91 P C 0.737 178.007 177.300 -0.050 0.000 1.146 91 P CA 0.898 63.964 63.100 -0.057 0.000 0.808 91 P CB 0.194 31.874 31.700 -0.034 0.000 0.779 92 E N -0.668 119.483 120.200 -0.083 0.000 2.150 92 E HA -0.085 4.265 4.350 0.000 0.000 0.193 92 E C 2.058 178.638 176.600 -0.033 0.000 0.985 92 E CA 0.841 57.209 56.400 -0.053 0.000 0.814 92 E CB -0.781 28.885 29.700 -0.057 0.000 0.752 92 E HN 0.126 nan 8.360 nan 0.000 0.466 93 V N 1.264 121.142 119.914 -0.060 0.000 2.261 93 V HA -0.246 3.874 4.120 0.000 0.000 0.246 93 V C 2.401 178.586 176.094 0.150 0.000 1.047 93 V CA 2.179 64.493 62.300 0.024 0.000 1.015 93 V CB -0.930 30.868 31.823 -0.041 0.000 0.642 93 V HN 0.271 nan 8.190 nan 0.000 0.446 94 T N -0.651 113.988 114.554 0.140 0.000 2.699 94 T HA -0.329 4.021 4.350 0.000 0.000 0.268 94 T C 1.951 176.695 174.700 0.073 0.000 1.036 94 T CA 2.150 64.352 62.100 0.169 0.000 1.147 94 T CB -0.276 68.658 68.868 0.109 0.000 0.862 94 T HN 0.425 nan 8.240 nan 0.000 0.446 95 Q N 1.079 120.900 119.800 0.034 0.000 2.079 95 Q HA 0.099 4.439 4.340 0.000 0.000 0.200 95 Q C 2.328 178.328 176.000 -0.000 0.000 0.974 95 Q CA 1.698 57.507 55.803 0.010 0.000 0.840 95 Q CB -0.742 27.997 28.738 0.001 0.000 0.898 95 Q HN 0.505 nan 8.270 nan 0.000 0.430 96 A N 0.140 122.961 122.820 0.002 0.000 1.940 96 A HA -0.199 4.121 4.320 0.000 0.000 0.219 96 A C 2.015 179.571 177.584 -0.046 0.000 1.176 96 A CA 1.815 53.840 52.037 -0.019 0.000 0.631 96 A CB -0.553 18.434 19.000 -0.021 0.000 0.814 96 A HN 0.431 nan 8.150 nan 0.000 0.446 97 M N -0.421 119.150 119.600 -0.049 0.000 2.086 97 M HA -0.135 4.346 4.480 0.000 0.000 0.261 97 M C 2.017 178.258 176.300 -0.098 0.000 1.067 97 M CA 1.727 56.948 55.300 -0.132 0.000 1.116 97 M CB -1.094 31.356 32.600 -0.250 0.000 1.348 97 M HN 0.410 nan 8.290 nan 0.000 0.407 98 K N 0.169 120.534 120.400 -0.059 0.000 2.097 98 K HA -0.172 4.148 4.320 0.000 0.000 0.206 98 K C 1.592 178.179 176.600 -0.022 0.000 1.049 98 K CA 1.367 57.631 56.287 -0.038 0.000 0.933 98 K CB -0.172 32.316 32.500 -0.021 0.000 0.717 98 K HN 0.281 nan 8.250 nan 0.000 0.442 99 D N 0.743 121.133 120.400 -0.015 0.000 2.097 99 D HA -0.138 4.502 4.640 0.000 0.000 0.195 99 D C 1.900 178.217 176.300 0.028 0.000 0.989 99 D CA 1.401 55.402 54.000 0.002 0.000 0.827 99 D CB -0.325 40.476 40.800 0.002 0.000 0.966 99 D HN 0.189 nan 8.370 nan 0.000 0.456 100 A N 0.766 123.596 122.820 0.016 0.000 1.908 100 A HA -0.165 4.155 4.320 0.000 0.000 0.218 100 A C 2.414 180.071 177.584 0.122 0.000 1.181 100 A CA 1.109 53.197 52.037 0.083 0.000 0.627 100 A CB -0.895 18.036 19.000 -0.114 0.000 0.818 100 A HN 0.210 nan 8.150 nan 0.000 0.445 101 L N -0.530 120.709 121.223 0.026 0.000 2.046 101 L HA -0.197 4.143 4.340 0.000 0.000 0.208 101 L C 2.054 178.931 176.870 0.012 0.000 1.077 101 L CA 1.559 56.406 54.840 0.011 0.000 0.747 101 L CB -0.528 41.513 42.059 -0.031 0.000 0.896 101 L HN 0.345 nan 8.230 nan 0.000 0.432 102 D N -0.772 119.632 120.400 0.008 0.000 2.219 102 D HA -0.141 4.499 4.640 0.000 0.000 0.205 102 D C 2.356 178.654 176.300 -0.003 0.000 0.970 102 D CA 1.562 55.562 54.000 -0.001 0.000 0.851 102 D CB -0.019 40.779 40.800 -0.003 0.000 0.943 102 D HN 0.373 nan 8.370 nan 0.000 0.488 103 S N -0.165 115.543 115.700 0.014 0.000 2.402 103 S HA -0.006 4.464 4.470 0.000 0.000 0.229 103 S C 1.951 176.513 174.600 -0.064 0.000 1.021 103 S CA 1.325 59.514 58.200 -0.018 0.000 0.974 103 S CB -0.371 62.832 63.200 0.006 0.000 0.800 103 S HN 0.316 nan 8.310 nan 0.000 0.484 104 G N 1.427 110.199 108.800 -0.046 0.000 2.166 104 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 104 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 104 G C 0.777 175.588 174.900 -0.148 0.000 0.986 104 G CA 0.643 45.701 45.100 -0.070 0.000 0.683 104 G HN 0.529 nan 8.290 nan 0.000 0.527 105 K N -0.922 119.302 120.400 -0.292 0.000 2.379 105 K HA 0.190 4.510 4.320 0.000 0.000 0.194 105 K C 0.414 176.600 176.600 -0.689 0.000 1.031 105 K CA 0.480 56.415 56.287 -0.586 0.000 1.037 105 K CB 0.428 32.362 32.500 -0.943 0.000 0.824 105 K HN 0.534 nan 8.250 nan 0.000 0.516 106 Y N 0.291 120.549 120.300 -0.070 0.000 2.699 106 Y HA 0.247 4.797 4.550 0.000 0.000 0.282 106 Y C 0.679 176.610 175.900 0.052 0.000 1.058 106 Y CA -0.582 57.515 58.100 -0.005 0.000 1.194 106 Y CB 0.178 38.632 38.460 -0.010 0.000 1.193 106 Y HN -0.047 nan 8.280 nan 0.000 0.562 107 N N -0.377 118.381 118.700 0.098 0.000 2.348 107 N HA 0.123 4.863 4.740 0.000 0.000 0.183 107 N C 1.138 176.645 175.510 -0.004 0.000 1.094 107 N CA 0.500 53.572 53.050 0.037 0.000 0.885 107 N CB 0.491 38.972 38.487 -0.010 0.000 1.065 107 N HN 0.400 nan 8.380 nan 0.000 0.472 108 G N -0.744 108.080 108.800 0.039 0.000 2.557 108 G HA2 0.314 4.274 3.960 0.000 0.000 0.292 108 G HA3 0.314 4.274 3.960 0.000 0.000 0.292 108 G C -0.825 174.101 174.900 0.042 0.000 1.237 108 G CA -0.440 44.662 45.100 0.003 0.000 0.978 108 G HN 0.070 nan 8.290 nan 0.000 0.498 109 Y N 0.203 120.552 120.300 0.082 0.000 2.526 109 Y HA 0.326 4.876 4.550 0.000 0.000 0.330 109 Y C 1.162 177.066 175.900 0.007 0.000 1.156 109 Y CA 0.409 58.524 58.100 0.024 0.000 1.419 109 Y CB 0.699 39.161 38.460 0.004 0.000 1.250 109 Y HN 0.585 nan 8.280 nan 0.000 0.540 110 A N 5.891 128.670 122.820 -0.069 0.000 2.264 110 A HA 0.605 4.925 4.320 0.000 0.000 0.304 110 A C -2.399 175.078 177.584 -0.179 0.000 1.100 110 A CA -1.815 49.923 52.037 -0.497 0.000 0.839 110 A CB -0.048 18.101 19.000 -1.419 0.000 1.121 110 A HN 0.520 nan 8.150 nan 0.000 0.496 111 P HA 0.104 nan 4.420 nan 0.000 0.269 111 P C 1.002 178.242 177.300 -0.100 0.000 1.215 111 P CA 0.372 63.426 63.100 -0.077 0.000 0.780 111 P CB 0.644 32.327 31.700 -0.029 0.000 0.898 112 S N 2.386 118.047 115.700 -0.065 0.000 2.392 112 S HA -0.237 4.233 4.470 0.000 0.000 0.232 112 S C 1.626 176.199 174.600 -0.044 0.000 1.041 112 S CA 1.715 59.885 58.200 -0.051 0.000 1.026 112 S CB -1.335 61.842 63.200 -0.039 0.000 0.845 112 S HN 0.649 nan 8.310 nan 0.000 0.465 113 I N -1.498 119.050 120.570 -0.036 0.000 3.428 113 I HA 0.480 4.650 4.170 0.000 0.000 0.286 113 I C 0.977 177.083 176.117 -0.017 0.000 1.287 113 I CA 0.254 61.545 61.300 -0.015 0.000 1.396 113 I CB -0.889 37.109 38.000 -0.003 0.000 1.062 113 I HN 0.522 nan 8.210 nan 0.000 0.471 114 G N 1.022 109.781 108.800 -0.069 0.000 2.539 114 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 114 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 114 G C -0.717 174.140 174.900 -0.071 0.000 1.258 114 G CA -0.960 44.078 45.100 -0.103 0.000 0.846 114 G HN 0.107 nan 8.290 nan 0.000 0.647 115 F N 0.574 120.560 119.950 0.060 0.000 2.629 115 F HA 0.232 4.759 4.527 0.000 0.000 0.369 115 F C 1.946 177.772 175.800 0.044 0.000 1.125 115 F CA 0.244 58.282 58.000 0.065 0.000 1.330 115 F CB 0.566 39.624 39.000 0.096 0.000 1.071 115 F HN 0.525 nan 8.300 nan 0.000 0.595 116 L N 2.700 124.077 121.223 0.257 0.000 2.012 116 L HA -0.225 4.115 4.340 0.000 0.000 0.210 116 L C 2.413 179.352 176.870 0.114 0.000 1.073 116 L CA 2.372 57.295 54.840 0.139 0.000 0.748 116 L CB -1.149 40.973 42.059 0.105 0.000 0.891 116 L HN 0.731 nan 8.230 nan 0.000 0.431 117 S N -2.076 113.697 115.700 0.121 0.000 2.382 117 S HA -0.165 4.305 4.470 0.000 0.000 0.228 117 S C 1.990 176.630 174.600 0.066 0.000 1.027 117 S CA 1.334 59.577 58.200 0.073 0.000 0.991 117 S CB -0.861 62.370 63.200 0.051 0.000 0.823 117 S HN 0.514 nan 8.310 nan 0.000 0.469 118 S N 2.107 117.878 115.700 0.118 0.000 2.355 118 S HA 0.037 4.507 4.470 0.000 0.000 0.222 118 S C 2.057 176.672 174.600 0.026 0.000 1.031 118 S CA 1.085 59.329 58.200 0.074 0.000 0.993 118 S CB -0.294 62.995 63.200 0.149 0.000 0.859 118 S HN 0.549 nan 8.310 nan 0.000 0.453 119 R N 1.228 121.759 120.500 0.052 0.000 2.081 119 R HA -0.046 4.294 4.340 0.000 0.000 0.235 119 R C 2.338 178.639 176.300 0.001 0.000 1.131 119 R CA 1.366 57.477 56.100 0.018 0.000 0.960 119 R CB -0.228 30.095 30.300 0.038 0.000 0.856 119 R HN 0.482 nan 8.270 nan 0.000 0.436 120 E N 0.194 120.404 120.200 0.017 0.000 2.110 120 E HA -0.181 4.169 4.350 0.000 0.000 0.193 120 E C 1.874 178.473 176.600 -0.002 0.000 0.988 120 E CA 0.907 57.313 56.400 0.011 0.000 0.804 120 E CB 0.095 29.805 29.700 0.016 0.000 0.745 120 E HN 0.289 nan 8.360 nan 0.000 0.458 121 E N 0.423 120.612 120.200 -0.017 0.000 2.106 121 E HA -0.150 4.200 4.350 0.000 0.000 0.192 121 E C 2.140 178.705 176.600 -0.059 0.000 0.984 121 E CA 0.594 56.973 56.400 -0.036 0.000 0.806 121 E CB 0.023 29.686 29.700 -0.062 0.000 0.750 121 E HN 0.278 nan 8.360 nan 0.000 0.458 122 I N 1.096 121.598 120.570 -0.114 0.000 2.202 122 I HA -0.186 3.984 4.170 0.000 0.000 0.242 122 I C 2.480 178.605 176.117 0.012 0.000 1.091 122 I CA 0.921 62.114 61.300 -0.178 0.000 1.368 122 I CB -1.339 36.425 38.000 -0.394 0.000 1.058 122 I HN -0.061 nan 8.210 nan 0.000 0.410 123 A N 1.018 123.847 122.820 0.015 0.000 1.892 123 A HA -0.259 4.061 4.320 0.000 0.000 0.218 123 A C 2.511 180.172 177.584 0.128 0.000 1.188 123 A CA 2.746 54.832 52.037 0.082 0.000 0.631 123 A CB -0.927 18.105 19.000 0.052 0.000 0.822 123 A HN 0.553 nan 8.150 nan 0.000 0.447 124 S N -2.587 113.156 115.700 0.072 0.000 2.489 124 S HA -0.088 4.382 4.470 0.000 0.000 0.228 124 S C 1.789 176.430 174.600 0.068 0.000 0.995 124 S CA 1.028 59.261 58.200 0.055 0.000 0.934 124 S CB -0.571 62.634 63.200 0.008 0.000 0.771 124 S HN 0.575 nan 8.310 nan 0.000 0.522 125 Y N 0.833 121.075 120.300 -0.097 0.000 2.337 125 Y HA 0.142 4.692 4.550 0.000 0.000 0.293 125 Y C 1.209 176.917 175.900 -0.319 0.000 1.123 125 Y CA 1.033 58.985 58.100 -0.246 0.000 1.201 125 Y CB -0.027 38.182 38.460 -0.418 0.000 1.011 125 Y HN 0.319 nan 8.280 nan 0.000 0.545 126 Y N -1.826 118.536 120.300 0.102 0.000 2.444 126 Y HA 0.139 4.689 4.550 0.000 0.000 0.249 126 Y C 0.649 176.612 175.900 0.105 0.000 1.134 126 Y CA -0.133 58.018 58.100 0.086 0.000 1.261 126 Y CB -0.622 37.928 38.460 0.151 0.000 1.143 126 Y HN 0.032 nan 8.280 nan 0.000 0.523 127 H N 0.999 120.156 119.070 0.144 0.000 2.897 127 H HA 0.354 4.910 4.556 0.000 0.000 0.347 127 H C -0.242 175.125 175.328 0.065 0.000 1.068 127 H CA -0.261 55.853 56.048 0.110 0.000 1.426 127 H CB 0.545 30.348 29.762 0.068 0.000 1.410 127 H HN 0.300 nan 8.280 nan 0.000 0.597 128 C N 3.473 122.466 119.300 -0.511 0.000 3.239 128 C HA 0.339 4.799 4.460 0.000 0.000 0.317 128 C C -1.992 172.683 174.990 -0.525 0.000 1.310 128 C CA -1.633 57.186 59.018 -0.332 0.000 1.371 128 C CB 1.428 29.102 27.740 -0.109 0.000 1.714 128 C HN 0.600 nan 8.230 nan 0.000 0.473 129 P HA -0.090 nan 4.420 nan 0.000 0.217 129 P C 1.033 178.269 177.300 -0.107 0.000 1.148 129 P CA 1.712 64.757 63.100 -0.092 0.000 0.828 129 P CB 0.173 31.877 31.700 0.007 0.000 0.783 130 E N -0.974 119.158 120.200 -0.113 0.000 2.358 130 E HA 0.122 4.472 4.350 0.000 0.000 0.195 130 E C 0.825 177.360 176.600 -0.107 0.000 1.010 130 E CA 0.578 56.923 56.400 -0.093 0.000 0.856 130 E CB -0.225 29.422 29.700 -0.089 0.000 0.795 130 E HN 0.125 nan 8.360 nan 0.000 0.504 131 A N 1.221 123.955 122.820 -0.145 0.000 3.300 131 A HA 0.317 4.637 4.320 0.000 0.000 0.300 131 A C -2.723 174.813 177.584 -0.081 0.000 1.099 131 A CA -1.261 50.727 52.037 -0.081 0.000 0.846 131 A CB 0.263 19.164 19.000 -0.165 0.000 1.255 131 A HN -0.107 nan 8.150 nan 0.000 0.519 132 P HA 0.467 nan 4.420 nan 0.000 0.271 132 P C -0.682 176.714 177.300 0.159 0.000 1.218 132 P CA 0.069 63.105 63.100 -0.108 0.000 0.780 132 P CB 1.208 32.970 31.700 0.104 0.000 0.901 133 L N 1.780 123.216 121.223 0.355 0.000 2.436 133 L HA 0.417 4.757 4.340 0.000 0.000 0.268 133 L C 0.467 177.454 176.870 0.194 0.000 0.974 133 L CA -0.655 54.313 54.840 0.213 0.000 0.826 133 L CB 2.401 44.563 42.059 0.172 0.000 1.291 133 L HN 0.283 nan 8.230 nan 0.000 0.406 134 E N 0.991 121.254 120.200 0.105 0.000 2.259 134 E HA 0.418 4.768 4.350 0.000 0.000 0.257 134 E C 0.570 177.195 176.600 0.041 0.000 0.998 134 E CA -0.390 56.046 56.400 0.060 0.000 0.866 134 E CB 1.775 31.504 29.700 0.048 0.000 1.220 134 E HN 0.659 nan 8.360 nan 0.000 0.415 135 A N 1.239 124.076 122.820 0.030 0.000 1.948 135 A HA -0.270 4.050 4.320 0.000 0.000 0.220 135 A C 1.875 179.473 177.584 0.024 0.000 1.177 135 A CA 2.410 54.462 52.037 0.025 0.000 0.636 135 A CB -0.666 18.352 19.000 0.028 0.000 0.815 135 A HN 0.632 nan 8.150 nan 0.000 0.449 136 K N -0.698 119.717 120.400 0.026 0.000 2.280 136 K HA -0.120 4.200 4.320 0.000 0.000 0.202 136 K C 0.147 176.758 176.600 0.018 0.000 1.047 136 K CA 1.535 57.836 56.287 0.024 0.000 0.942 136 K CB -0.201 32.315 32.500 0.027 0.000 0.739 136 K HN 0.324 nan 8.250 nan 0.000 0.457 137 D N 1.210 121.619 120.400 0.015 0.000 2.328 137 D HA 0.058 4.698 4.640 0.000 0.000 0.221 137 D C -0.356 175.931 176.300 -0.023 0.000 1.072 137 D CA 0.173 54.170 54.000 -0.005 0.000 0.850 137 D CB 0.599 41.391 40.800 -0.013 0.000 0.922 137 D HN 0.006 nan 8.370 nan 0.000 0.516 138 V N 2.115 122.027 119.914 -0.002 0.000 2.540 138 V HA 0.320 4.440 4.120 0.000 0.000 0.302 138 V C -0.273 175.840 176.094 0.030 0.000 1.035 138 V CA -0.752 61.553 62.300 0.008 0.000 0.873 138 V CB 2.693 34.512 31.823 -0.007 0.000 0.992 138 V HN -0.076 nan 8.190 nan 0.000 0.428 139 I N 5.456 126.062 120.570 0.059 0.000 2.410 139 I HA 0.434 4.604 4.170 0.000 0.000 0.286 139 I C -0.212 175.977 176.117 0.120 0.000 1.009 139 I CA -0.520 60.818 61.300 0.062 0.000 1.111 139 I CB 1.725 39.747 38.000 0.037 0.000 1.262 139 I HN 0.411 nan 8.210 nan 0.000 0.443 140 L N 6.108 127.396 121.223 0.108 0.000 2.349 140 L HA 0.502 4.842 4.340 0.000 0.000 0.275 140 L C 0.729 177.653 176.870 0.091 0.000 1.115 140 L CA -0.140 54.790 54.840 0.150 0.000 0.820 140 L CB 1.176 43.306 42.059 0.119 0.000 1.135 140 L HN 0.713 nan 8.230 nan 0.000 0.445 141 T N -1.646 112.963 114.554 0.092 0.000 2.887 141 T HA 0.216 4.566 4.350 0.000 0.000 0.292 141 T C -0.055 174.660 174.700 0.025 0.000 1.087 141 T CA -0.755 61.370 62.100 0.041 0.000 1.009 141 T CB 1.745 70.629 68.868 0.027 0.000 1.203 141 T HN 0.342 nan 8.240 nan 0.000 0.518 142 S N 1.090 116.799 115.700 0.014 0.000 3.900 142 S HA 0.510 4.980 4.470 0.000 0.000 0.248 142 S C 0.912 175.512 174.600 0.001 0.000 1.310 142 S CA 0.559 58.767 58.200 0.013 0.000 0.915 142 S CB -1.910 61.298 63.200 0.014 0.000 1.588 142 S HN 1.827 nan 8.310 nan 0.000 0.472 143 G N 1.986 110.774 108.800 -0.019 0.000 2.787 143 G HA2 -0.237 3.723 3.960 0.000 0.000 0.685 143 G HA3 -0.237 3.723 3.960 0.000 0.000 0.685 143 G C 0.871 175.720 174.900 -0.085 0.000 1.437 143 G CA -0.460 44.607 45.100 -0.056 0.000 0.872 143 G HN 0.783 nan 8.290 nan 0.000 0.566 144 C N 0.257 119.477 119.300 -0.135 0.000 2.422 144 C HA 0.039 4.499 4.460 0.000 0.000 0.279 144 C C 3.142 178.117 174.990 -0.025 0.000 1.305 144 C CA 2.229 61.166 59.018 -0.135 0.000 1.757 144 C CB -1.520 26.104 27.740 -0.192 0.000 1.962 144 C HN 0.893 nan 8.230 nan 0.000 0.499 145 S N -0.166 115.542 115.700 0.013 0.000 2.374 145 S HA -0.293 4.178 4.470 0.000 0.000 0.227 145 S C 1.877 176.503 174.600 0.043 0.000 1.037 145 S CA 1.874 60.110 58.200 0.061 0.000 1.024 145 S CB -0.556 62.680 63.200 0.060 0.000 0.861 145 S HN 0.808 nan 8.310 nan 0.000 0.456 146 Q N 0.655 120.467 119.800 0.019 0.000 2.119 146 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 146 Q C 2.353 178.364 176.000 0.019 0.000 0.972 146 Q CA 1.183 56.996 55.803 0.018 0.000 0.847 146 Q CB -0.321 28.423 28.738 0.011 0.000 0.903 146 Q HN 0.565 nan 8.270 nan 0.000 0.433 147 A N 1.022 123.848 122.820 0.009 0.000 1.873 147 A HA -0.223 4.097 4.320 0.000 0.000 0.218 147 A C 1.977 179.580 177.584 0.032 0.000 1.193 147 A CA 1.613 53.658 52.037 0.014 0.000 0.629 147 A CB -0.801 18.191 19.000 -0.014 0.000 0.826 147 A HN 0.449 nan 8.150 nan 0.000 0.447 148 I N -0.408 120.197 120.570 0.059 0.000 2.226 148 I HA -0.245 3.925 4.170 0.000 0.000 0.245 148 I C 2.292 178.458 176.117 0.083 0.000 1.100 148 I CA 1.782 63.143 61.300 0.102 0.000 1.374 148 I CB -0.351 37.769 38.000 0.200 0.000 1.057 148 I HN 0.341 nan 8.210 nan 0.000 0.413 149 D N 0.901 121.341 120.400 0.066 0.000 2.117 149 D HA -0.147 4.493 4.640 0.000 0.000 0.197 149 D C 2.251 178.567 176.300 0.027 0.000 0.987 149 D CA 1.372 55.400 54.000 0.047 0.000 0.829 149 D CB -0.072 40.749 40.800 0.035 0.000 0.961 149 D HN 0.216 nan 8.370 nan 0.000 0.460 150 L N -0.286 120.947 121.223 0.017 0.000 2.017 150 L HA -0.211 4.130 4.340 0.000 0.000 0.208 150 L C 2.790 179.653 176.870 -0.012 0.000 1.073 150 L CA 0.983 55.824 54.840 0.001 0.000 0.745 150 L CB -0.365 41.693 42.059 -0.002 0.000 0.894 150 L HN 0.231 nan 8.230 nan 0.000 0.432 151 C N -0.341 118.954 119.300 -0.009 0.000 2.432 151 C HA -0.165 4.295 4.460 0.000 0.000 0.277 151 C C 2.740 177.720 174.990 -0.018 0.000 1.249 151 C CA 0.501 59.501 59.018 -0.030 0.000 1.725 151 C CB -0.828 26.905 27.740 -0.011 0.000 2.028 151 C HN 0.426 nan 8.230 nan 0.000 0.477 152 L N 1.013 122.244 121.223 0.013 0.000 2.046 152 L HA -0.156 4.184 4.340 0.000 0.000 0.208 152 L C 2.856 179.733 176.870 0.011 0.000 1.077 152 L CA 1.686 56.539 54.840 0.021 0.000 0.747 152 L CB -0.749 41.338 42.059 0.046 0.000 0.896 152 L HN 0.341 nan 8.230 nan 0.000 0.432 153 A N -1.090 121.734 122.820 0.007 0.000 2.067 153 A HA -0.130 4.190 4.320 0.000 0.000 0.219 153 A C 2.295 179.873 177.584 -0.009 0.000 1.158 153 A CA 1.487 53.525 52.037 0.002 0.000 0.661 153 A CB -0.520 18.481 19.000 0.002 0.000 0.801 153 A HN 0.244 nan 8.150 nan 0.000 0.452 154 V N -0.795 119.105 119.914 -0.024 0.000 2.878 154 V HA 0.048 4.169 4.120 0.000 0.000 0.250 154 V C 2.010 178.083 176.094 -0.035 0.000 1.075 154 V CA 1.308 63.584 62.300 -0.039 0.000 1.096 154 V CB -0.092 31.688 31.823 -0.073 0.000 0.724 154 V HN 0.568 nan 8.190 nan 0.000 0.467 155 L N 0.169 121.377 121.223 -0.026 0.000 2.416 155 L HA 0.444 4.784 4.340 0.000 0.000 0.216 155 L C 0.858 177.737 176.870 0.016 0.000 1.098 155 L CA 0.670 55.509 54.840 -0.002 0.000 0.840 155 L CB 0.012 42.076 42.059 0.008 0.000 0.981 155 L HN 0.330 nan 8.230 nan 0.000 0.462 156 A N -0.204 122.623 122.820 0.013 0.000 2.356 156 A HA 0.598 4.918 4.320 0.000 0.000 0.310 156 A C -0.830 176.762 177.584 0.014 0.000 1.075 156 A CA -0.600 51.448 52.037 0.018 0.000 0.746 156 A CB 0.988 20.002 19.000 0.023 0.000 1.221 156 A HN 0.005 nan 8.150 nan 0.000 0.443 157 N N 1.240 119.948 118.700 0.014 0.000 2.477 157 N HA 0.539 5.279 4.740 0.000 0.000 0.284 157 N C -2.866 172.651 175.510 0.013 0.000 1.182 157 N CA -1.625 51.432 53.050 0.012 0.000 0.949 157 N CB 0.903 39.397 38.487 0.011 0.000 1.204 157 N HN 0.287 nan 8.380 nan 0.000 0.526 158 P HA 0.047 nan 4.420 nan 0.000 0.262 158 P C 0.750 178.056 177.300 0.011 0.000 1.182 158 P CA 0.953 64.060 63.100 0.011 0.000 0.761 158 P CB 0.251 31.956 31.700 0.009 0.000 0.795 159 G N 1.888 110.695 108.800 0.012 0.000 2.308 159 G HA2 -0.214 3.746 3.960 0.000 0.000 0.221 159 G HA3 -0.214 3.746 3.960 0.000 0.000 0.221 159 G C 0.174 175.080 174.900 0.011 0.000 1.032 159 G CA -0.407 44.700 45.100 0.010 0.000 0.623 159 G HN 0.564 nan 8.290 nan 0.000 0.506 160 Q N 1.084 120.891 119.800 0.013 0.000 2.417 160 Q HA 0.443 4.783 4.340 0.000 0.000 0.241 160 Q C 0.324 176.334 176.000 0.017 0.000 1.008 160 Q CA 0.517 56.328 55.803 0.014 0.000 0.901 160 Q CB 0.559 29.306 28.738 0.016 0.000 1.259 160 Q HN 0.756 nan 8.270 nan 0.000 0.489 161 N N -0.070 118.641 118.700 0.017 0.000 2.404 161 N HA 0.634 5.374 4.740 0.000 0.000 0.297 161 N C -0.937 174.592 175.510 0.031 0.000 1.163 161 N CA -0.807 52.257 53.050 0.024 0.000 0.864 161 N CB 1.173 39.672 38.487 0.019 0.000 1.247 161 N HN 0.564 nan 8.380 nan 0.000 0.510 162 I N -2.515 118.081 120.570 0.043 0.000 2.740 162 I HA 0.574 4.744 4.170 0.000 0.000 0.303 162 I C -1.350 174.814 176.117 0.079 0.000 1.044 162 I CA -1.409 59.923 61.300 0.054 0.000 1.064 162 I CB 1.458 39.489 38.000 0.051 0.000 1.249 162 I HN 0.251 nan 8.210 nan 0.000 0.433 163 L N 5.394 126.681 121.223 0.108 0.000 2.264 163 L HA 0.560 4.900 4.340 0.000 0.000 0.289 163 L C -0.201 176.824 176.870 0.259 0.000 1.044 163 L CA -0.276 54.689 54.840 0.209 0.000 0.807 163 L CB 1.440 43.632 42.059 0.223 0.000 1.192 163 L HN 0.444 nan 8.230 nan 0.000 0.425 164 V N 5.686 125.692 119.914 0.153 0.000 2.680 164 V HA 0.566 4.686 4.120 0.000 0.000 0.309 164 V C -2.132 173.662 176.094 -0.500 0.000 1.052 164 V CA -1.699 60.587 62.300 -0.023 0.000 0.908 164 V CB 2.370 34.233 31.823 0.067 0.000 1.001 164 V HN 0.605 nan 8.190 nan 0.000 0.431 165 P HA 0.240 nan 4.420 nan 0.000 0.272 165 P C -0.980 176.088 177.300 -0.388 0.000 1.223 165 P CA -0.425 62.131 63.100 -0.907 0.000 0.784 165 P CB 0.965 32.484 31.700 -0.302 0.000 0.923 166 R N 2.934 123.246 120.500 -0.313 0.000 2.500 166 R HA 0.378 4.718 4.340 0.000 0.000 0.299 166 R C -2.618 173.583 176.300 -0.164 0.000 1.038 166 R CA -2.257 53.788 56.100 -0.092 0.000 0.903 166 R CB 1.902 32.229 30.300 0.045 0.000 1.177 166 R HN 0.333 nan 8.270 nan 0.000 0.455 167 P HA 0.235 nan 4.420 nan 0.000 0.271 167 P C -0.652 176.477 177.300 -0.286 0.000 1.218 167 P CA -0.037 62.863 63.100 -0.333 0.000 0.780 167 P CB 1.500 32.809 31.700 -0.652 0.000 0.901 168 G N 1.540 110.277 108.800 -0.106 0.000 2.733 168 G HA2 0.385 4.345 3.960 0.000 0.000 0.297 168 G HA3 0.385 4.345 3.960 0.000 0.000 0.297 168 G C -1.503 173.450 174.900 0.088 0.000 1.422 168 G CA -0.616 44.470 45.100 -0.023 0.000 0.942 168 G HN 0.313 nan 8.290 nan 0.000 0.510 169 F N 2.575 122.435 119.950 -0.149 0.000 2.580 169 F HA 0.136 4.663 4.527 0.000 0.000 0.398 169 F C 1.887 177.525 175.800 -0.270 0.000 1.023 169 F CA 0.369 58.236 58.000 -0.222 0.000 1.188 169 F CB 0.944 39.711 39.000 -0.389 0.000 1.005 169 F HN 0.440 nan 8.300 nan 0.000 0.546 170 S N 4.955 120.360 115.700 -0.492 0.000 2.555 170 S HA -0.141 4.329 4.470 0.000 0.000 0.230 170 S C 1.830 176.102 174.600 -0.546 0.000 0.978 170 S CA 0.532 58.490 58.200 -0.404 0.000 0.934 170 S CB -0.400 62.606 63.200 -0.323 0.000 0.766 170 S HN 0.720 nan 8.310 nan 0.000 0.533 171 L N 1.149 121.789 121.223 -0.972 0.000 2.079 171 L HA -0.040 4.300 4.340 0.000 0.000 0.210 171 L C 1.992 178.690 176.870 -0.287 0.000 1.081 171 L CA 1.719 56.184 54.840 -0.626 0.000 0.752 171 L CB -1.001 40.681 42.059 -0.629 0.000 0.896 171 L HN 0.278 nan 8.230 nan 0.000 0.433 172 Y N -0.036 120.229 120.300 -0.058 0.000 2.145 172 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 172 Y C 2.689 178.582 175.900 -0.012 0.000 1.145 172 Y CA 1.658 59.763 58.100 0.009 0.000 1.148 172 Y CB -1.153 37.337 38.460 0.051 0.000 0.981 172 Y HN 0.216 nan 8.280 nan 0.000 0.507 173 K N -0.157 120.298 120.400 0.093 0.000 2.057 173 K HA -0.142 4.178 4.320 0.000 0.000 0.207 173 K C 1.947 178.546 176.600 -0.002 0.000 1.049 173 K CA 1.865 58.177 56.287 0.041 0.000 0.931 173 K CB -0.247 32.259 32.500 0.010 0.000 0.714 173 K HN 0.251 nan 8.250 nan 0.000 0.440 174 T N 1.683 116.206 114.554 -0.053 0.000 2.674 174 T HA -0.116 4.234 4.350 0.000 0.000 0.265 174 T C 1.757 176.440 174.700 -0.027 0.000 1.039 174 T CA 1.497 63.560 62.100 -0.061 0.000 1.150 174 T CB -0.185 68.614 68.868 -0.114 0.000 0.864 174 T HN 0.142 nan 8.240 nan 0.000 0.427 175 L N 0.660 121.877 121.223 -0.010 0.000 2.046 175 L HA -0.084 4.256 4.340 0.000 0.000 0.208 175 L C 3.059 179.945 176.870 0.028 0.000 1.077 175 L CA 1.323 56.172 54.840 0.016 0.000 0.747 175 L CB -0.687 41.399 42.059 0.045 0.000 0.896 175 L HN 0.255 nan 8.230 nan 0.000 0.432 176 A N -0.197 122.649 122.820 0.044 0.000 1.872 176 A HA -0.169 4.151 4.320 0.000 0.000 0.214 176 A C 2.149 179.750 177.584 0.027 0.000 1.187 176 A CA 1.310 53.373 52.037 0.043 0.000 0.614 176 A CB -0.369 18.668 19.000 0.062 0.000 0.826 176 A HN 0.420 nan 8.150 nan 0.000 0.442 177 E N 0.378 120.590 120.200 0.020 0.000 2.208 177 E HA -0.120 4.230 4.350 0.000 0.000 0.193 177 E C 2.243 178.847 176.600 0.006 0.000 0.988 177 E CA 1.118 57.526 56.400 0.012 0.000 0.828 177 E CB -0.143 29.561 29.700 0.007 0.000 0.763 177 E HN 0.790 nan 8.360 nan 0.000 0.478 178 S N 0.487 116.189 115.700 0.003 0.000 2.406 178 S HA -0.084 4.386 4.470 0.000 0.000 0.228 178 S C 1.801 176.404 174.600 0.005 0.000 1.020 178 S CA 0.721 58.921 58.200 0.001 0.000 0.965 178 S CB -0.078 63.120 63.200 -0.004 0.000 0.798 178 S HN 0.127 nan 8.310 nan 0.000 0.488 179 M N 1.141 120.747 119.600 0.010 0.000 2.505 179 M HA 0.319 4.799 4.480 0.000 0.000 0.230 179 M C 1.289 177.596 176.300 0.012 0.000 1.153 179 M CA 0.479 55.785 55.300 0.011 0.000 0.997 179 M CB 0.325 32.933 32.600 0.014 0.000 1.606 179 M HN 0.585 nan 8.290 nan 0.000 0.481 180 G N 1.296 110.103 108.800 0.011 0.000 2.148 180 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 180 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 180 G C 0.056 174.965 174.900 0.015 0.000 0.981 180 G CA -0.179 44.928 45.100 0.011 0.000 0.670 180 G HN 0.497 nan 8.290 nan 0.000 0.528 181 I N 1.167 121.748 120.570 0.018 0.000 2.342 181 I HA 0.293 4.463 4.170 0.000 0.000 0.291 181 I C 0.753 176.885 176.117 0.025 0.000 1.010 181 I CA -0.621 60.692 61.300 0.023 0.000 1.308 181 I CB 0.933 38.950 38.000 0.028 0.000 1.400 181 I HN 0.127 nan 8.210 nan 0.000 0.488 182 E N 4.596 124.810 120.200 0.024 0.000 2.383 182 E HA 0.281 4.631 4.350 0.000 0.000 0.264 182 E C -0.961 175.660 176.600 0.036 0.000 1.050 182 E CA -0.321 56.094 56.400 0.027 0.000 0.896 182 E CB 1.455 31.168 29.700 0.022 0.000 0.982 182 E HN 0.282 nan 8.360 nan 0.000 0.424 183 V N 3.527 123.465 119.914 0.040 0.000 2.444 183 V HA 0.213 4.333 4.120 0.000 0.000 0.294 183 V C -0.250 175.877 176.094 0.054 0.000 1.022 183 V CA -0.737 61.594 62.300 0.052 0.000 0.850 183 V CB 1.435 33.290 31.823 0.054 0.000 0.992 183 V HN 0.534 nan 8.190 nan 0.000 0.426 184 K N 5.200 125.640 120.400 0.067 0.000 2.185 184 K HA 0.648 4.968 4.320 0.000 0.000 0.269 184 K C -1.109 175.553 176.600 0.103 0.000 0.987 184 K CA -0.575 55.760 56.287 0.081 0.000 0.865 184 K CB 1.965 34.511 32.500 0.077 0.000 1.090 184 K HN 0.505 nan 8.250 nan 0.000 0.450 185 L N 4.813 126.093 121.223 0.095 0.000 2.272 185 L HA 0.354 4.694 4.340 0.000 0.000 0.289 185 L C -0.530 176.416 176.870 0.125 0.000 1.032 185 L CA -1.110 53.767 54.840 0.060 0.000 0.810 185 L CB 0.179 42.268 42.059 0.050 0.000 1.205 185 L HN 0.577 nan 8.230 nan 0.000 0.422 186 Y N 1.498 121.862 120.300 0.107 0.000 2.361 186 Y HA 0.499 5.049 4.550 0.000 0.000 0.332 186 Y C -0.046 175.935 175.900 0.135 0.000 1.101 186 Y CA -1.459 56.710 58.100 0.115 0.000 1.137 186 Y CB 0.418 38.934 38.460 0.095 0.000 1.207 186 Y HN 0.420 nan 8.280 nan 0.000 0.463 187 N N 3.384 122.264 118.700 0.301 0.000 2.525 187 N HA 0.327 5.067 4.740 0.000 0.000 0.271 187 N C -0.771 174.917 175.510 0.296 0.000 1.194 187 N CA -0.296 52.908 53.050 0.256 0.000 0.964 187 N CB 1.038 39.677 38.487 0.253 0.000 1.126 187 N HN 0.718 nan 8.380 nan 0.000 0.452 188 L N 1.201 122.567 121.223 0.239 0.000 2.334 188 L HA 0.490 4.830 4.340 0.000 0.000 0.272 188 L C -0.067 176.954 176.870 0.252 0.000 1.020 188 L CA -0.900 54.120 54.840 0.301 0.000 0.812 188 L CB 1.098 43.367 42.059 0.351 0.000 1.264 188 L HN 0.202 nan 8.230 nan 0.000 0.439 189 L N 3.840 125.146 121.223 0.139 0.000 2.264 189 L HA 0.295 4.635 4.340 0.000 0.000 0.287 189 L C -1.485 175.161 176.870 -0.374 0.000 1.039 189 L CA -1.496 53.315 54.840 -0.050 0.000 0.829 189 L CB 1.234 43.275 42.059 -0.029 0.000 1.211 189 L HN 0.369 nan 8.230 nan 0.000 0.427 190 P HA -0.173 nan 4.420 nan 0.000 0.222 190 P C 0.772 177.708 177.300 -0.607 0.000 1.147 190 P CA 1.111 63.438 63.100 -1.289 0.000 0.790 190 P CB 0.240 31.385 31.700 -0.925 0.000 0.780 191 E N 0.390 120.406 120.200 -0.306 0.000 2.442 191 E HA -0.025 4.325 4.350 0.000 0.000 0.195 191 E C 0.670 177.186 176.600 -0.140 0.000 1.030 191 E CA 0.451 56.754 56.400 -0.163 0.000 0.869 191 E CB -0.182 29.470 29.700 -0.079 0.000 0.857 191 E HN 0.275 nan 8.360 nan 0.000 0.505 192 K N 1.391 121.690 120.400 -0.167 0.000 3.205 192 K HA 0.235 4.555 4.320 0.000 0.000 0.202 192 K C -0.553 175.978 176.600 -0.115 0.000 1.160 192 K CA -0.248 55.968 56.287 -0.119 0.000 0.995 192 K CB 0.636 33.075 32.500 -0.101 0.000 1.041 192 K HN -0.076 nan 8.250 nan 0.000 0.507 193 S N 0.245 115.863 115.700 -0.136 0.000 3.581 193 S HA -0.173 4.297 4.470 0.000 0.000 0.354 193 S C -0.225 174.445 174.600 0.115 0.000 1.059 193 S CA 0.973 59.147 58.200 -0.043 0.000 1.060 193 S CB -1.795 61.411 63.200 0.010 0.000 0.908 193 S HN 0.812 nan 8.310 nan 0.000 0.475 194 W N -0.516 120.785 121.300 0.003 0.000 4.551 194 W HA -0.226 4.434 4.660 0.000 0.000 0.343 194 W C 0.459 177.062 176.519 0.140 0.000 1.269 194 W CA 0.505 57.858 57.345 0.013 0.000 0.799 194 W CB -1.970 27.465 29.460 -0.041 0.000 2.352 194 W HN 0.528 nan 8.180 nan 0.000 1.462 195 E N 0.403 120.703 120.200 0.166 0.000 2.418 195 E HA 0.195 4.545 4.350 0.000 0.000 0.261 195 E C 0.904 177.526 176.600 0.035 0.000 1.070 195 E CA -0.448 55.873 56.400 -0.131 0.000 0.931 195 E CB 0.478 29.810 29.700 -0.613 0.000 0.954 195 E HN 0.059 nan 8.360 nan 0.000 0.439 196 I N 1.970 122.586 120.570 0.077 0.000 2.648 196 I HA -0.097 4.073 4.170 0.000 0.000 0.284 196 I C 0.717 176.929 176.117 0.158 0.000 1.153 196 I CA 0.159 61.588 61.300 0.215 0.000 1.426 196 I CB 0.250 38.301 38.000 0.086 0.000 1.381 196 I HN 0.417 nan 8.210 nan 0.000 0.571 197 D N 7.081 127.580 120.400 0.166 0.000 2.416 197 D HA 0.075 4.715 4.640 0.000 0.000 0.240 197 D C 1.001 177.339 176.300 0.065 0.000 1.250 197 D CA 0.099 54.167 54.000 0.114 0.000 0.967 197 D CB 0.606 41.489 40.800 0.139 0.000 1.059 197 D HN 0.423 nan 8.370 nan 0.000 0.512 198 L N 3.277 124.519 121.223 0.032 0.000 2.083 198 L HA -0.151 4.189 4.340 0.000 0.000 0.209 198 L C 2.543 179.409 176.870 -0.007 0.000 1.083 198 L CA 0.932 55.755 54.840 -0.028 0.000 0.752 198 L CB -0.257 41.777 42.059 -0.042 0.000 0.899 198 L HN 0.341 nan 8.230 nan 0.000 0.433 199 K N 0.061 120.473 120.400 0.021 0.000 2.002 199 K HA -0.262 4.058 4.320 0.000 0.000 0.209 199 K C 2.239 178.886 176.600 0.079 0.000 1.048 199 K CA 1.693 58.001 56.287 0.035 0.000 0.930 199 K CB -0.080 32.434 32.500 0.023 0.000 0.714 199 K HN 0.274 nan 8.250 nan 0.000 0.438 200 Q N 0.576 120.432 119.800 0.094 0.000 2.084 200 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 200 Q C 2.232 178.337 176.000 0.176 0.000 0.978 200 Q CA 1.324 57.227 55.803 0.167 0.000 0.844 200 Q CB -0.092 28.746 28.738 0.167 0.000 0.898 200 Q HN 0.291 nan 8.270 nan 0.000 0.426 201 L N 1.312 122.577 121.223 0.070 0.000 1.990 201 L HA -0.235 4.105 4.340 0.000 0.000 0.213 201 L C 2.233 179.087 176.870 -0.027 0.000 1.072 201 L CA 2.537 57.349 54.840 -0.048 0.000 0.755 201 L CB -0.623 41.292 42.059 -0.241 0.000 0.889 201 L HN 0.329 nan 8.230 nan 0.000 0.432 202 E N -1.973 118.223 120.200 -0.007 0.000 2.077 202 E HA -0.308 4.042 4.350 0.000 0.000 0.193 202 E C 2.235 178.860 176.600 0.041 0.000 0.989 202 E CA 1.424 57.823 56.400 -0.002 0.000 0.800 202 E CB -0.460 29.241 29.700 0.001 0.000 0.746 202 E HN 0.633 nan 8.360 nan 0.000 0.452 203 Y N 0.573 120.868 120.300 -0.008 0.000 2.145 203 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 203 Y C 1.770 177.679 175.900 0.015 0.000 1.145 203 Y CA 1.366 59.470 58.100 0.006 0.000 1.148 203 Y CB -0.398 38.072 38.460 0.016 0.000 0.981 203 Y HN 0.101 nan 8.280 nan 0.000 0.507 204 L N 0.876 122.008 121.223 -0.152 0.000 2.187 204 L HA -0.124 4.216 4.340 0.000 0.000 0.213 204 L C 0.732 177.487 176.870 -0.192 0.000 1.100 204 L CA 1.019 55.731 54.840 -0.214 0.000 0.765 204 L CB -1.001 41.080 42.059 0.037 0.000 0.904 204 L HN 0.198 nan 8.230 nan 0.000 0.437 205 I N 0.546 121.036 120.570 -0.133 0.000 2.598 205 I HA 0.027 4.197 4.170 0.000 0.000 0.284 205 I C 0.254 176.301 176.117 -0.117 0.000 1.140 205 I CA -0.091 61.152 61.300 -0.095 0.000 1.420 205 I CB 0.327 38.287 38.000 -0.067 0.000 1.387 205 I HN 0.243 nan 8.210 nan 0.000 0.553 206 D N 4.263 124.611 120.400 -0.088 0.000 2.758 206 D HA 0.135 4.775 4.640 0.000 0.000 0.279 206 D C 0.576 176.851 176.300 -0.043 0.000 1.111 206 D CA -0.650 53.304 54.000 -0.077 0.000 1.109 206 D CB 0.324 41.071 40.800 -0.089 0.000 1.428 206 D HN 0.463 nan 8.370 nan 0.000 0.586 207 E N 0.106 120.286 120.200 -0.032 0.000 2.347 207 E HA -0.146 4.204 4.350 0.000 0.000 0.196 207 E C 0.615 177.208 176.600 -0.011 0.000 1.008 207 E CA 0.868 57.257 56.400 -0.018 0.000 0.852 207 E CB -0.181 29.511 29.700 -0.014 0.000 0.783 207 E HN 0.416 nan 8.360 nan 0.000 0.505 208 K N 0.881 121.273 120.400 -0.013 0.000 2.426 208 K HA 0.099 4.419 4.320 0.000 0.000 0.193 208 K C 0.227 176.827 176.600 0.000 0.000 1.028 208 K CA 0.180 56.465 56.287 -0.004 0.000 1.047 208 K CB 0.170 32.668 32.500 -0.004 0.000 0.821 208 K HN 0.003 nan 8.250 nan 0.000 0.513 209 T N 1.798 116.349 114.554 -0.005 0.000 2.769 209 T HA 0.179 4.529 4.350 0.000 0.000 0.293 209 T C 1.114 175.821 174.700 0.013 0.000 0.931 209 T CA -0.052 62.049 62.100 0.002 0.000 1.139 209 T CB 1.243 70.106 68.868 -0.008 0.000 0.881 209 T HN 0.172 nan 8.240 nan 0.000 0.532 210 A N 2.498 125.331 122.820 0.023 0.000 2.095 210 A HA 0.403 4.723 4.320 0.000 0.000 0.212 210 A C 1.117 178.728 177.584 0.046 0.000 1.162 210 A CA -0.035 52.022 52.037 0.034 0.000 0.753 210 A CB 0.228 19.248 19.000 0.033 0.000 0.840 210 A HN 0.772 nan 8.150 nan 0.000 0.468 211 C N -1.178 118.146 119.300 0.040 0.000 3.284 211 C HA 0.592 5.052 4.460 0.000 0.000 0.338 211 C C -2.254 172.758 174.990 0.038 0.000 1.237 211 C CA -0.959 58.087 59.018 0.046 0.000 1.276 211 C CB 1.110 28.878 27.740 0.046 0.000 1.601 211 C HN 0.585 nan 8.230 nan 0.000 0.494 212 L N 5.626 126.870 121.223 0.035 0.000 2.349 212 L HA 0.712 5.052 4.340 0.000 0.000 0.278 212 L C -0.730 176.159 176.870 0.033 0.000 0.996 212 L CA -0.243 54.617 54.840 0.033 0.000 0.825 212 L CB 1.101 43.154 42.059 -0.011 0.000 1.243 212 L HN 0.624 nan 8.230 nan 0.000 0.412 213 I N 5.959 126.554 120.570 0.043 0.000 2.325 213 I HA 0.365 4.535 4.170 0.000 0.000 0.291 213 I C -0.633 175.523 176.117 0.064 0.000 1.019 213 I CA -0.659 60.603 61.300 -0.063 0.000 1.302 213 I CB 1.434 39.234 38.000 -0.334 0.000 1.401 213 I HN 0.307 nan 8.210 nan 0.000 0.485 214 V N 6.658 126.604 119.914 0.053 0.000 2.444 214 V HA 0.274 4.394 4.120 0.000 0.000 0.294 214 V C -0.069 176.103 176.094 0.130 0.000 1.022 214 V CA -0.727 61.677 62.300 0.172 0.000 0.850 214 V CB 1.806 33.734 31.823 0.176 0.000 0.992 214 V HN 0.751 nan 8.190 nan 0.000 0.426 215 N N 3.954 122.750 118.700 0.160 0.000 2.564 215 N HA 0.391 5.131 4.740 0.000 0.000 0.248 215 N C -1.071 174.439 175.510 -0.000 0.000 0.986 215 N CA -0.268 52.846 53.050 0.107 0.000 0.921 215 N CB 0.837 39.423 38.487 0.165 0.000 1.136 215 N HN 0.770 nan 8.380 nan 0.000 0.509 216 N N 3.891 122.595 118.700 0.006 0.000 2.397 216 N HA 0.468 5.208 4.740 0.000 0.000 0.291 216 N C -2.938 172.596 175.510 0.038 0.000 1.065 216 N CA -1.474 51.505 53.050 -0.119 0.000 0.884 216 N CB 2.078 40.508 38.487 -0.094 0.000 1.551 216 N HN 0.249 nan 8.380 nan 0.000 0.487 217 P HA 0.091 nan 4.420 nan 0.000 0.270 217 P C -0.852 176.329 177.300 -0.199 0.000 1.223 217 P CA -0.317 62.670 63.100 -0.189 0.000 0.785 217 P CB 0.702 32.282 31.700 -0.200 0.000 0.923 218 S N 1.416 116.922 115.700 -0.324 0.000 2.508 218 S HA 0.334 4.804 4.470 0.000 0.000 0.284 218 S C -0.245 174.111 174.600 -0.406 0.000 1.192 218 S CA -0.539 57.468 58.200 -0.322 0.000 1.070 218 S CB -0.369 62.608 63.200 -0.372 0.000 1.004 218 S HN 0.368 nan 8.310 nan 0.000 0.493 219 N N 4.418 122.878 118.700 -0.399 0.000 2.424 219 N HA 0.476 5.216 4.740 0.000 0.000 0.271 219 N C -2.013 173.112 175.510 -0.643 0.000 0.985 219 N CA -2.286 50.386 53.050 -0.631 0.000 0.921 219 N CB 1.807 39.958 38.487 -0.561 0.000 1.149 219 N HN 0.362 nan 8.380 nan 0.000 0.492 220 P HA 0.205 nan 4.420 nan 0.000 0.267 220 P C 0.481 177.371 177.300 -0.683 0.000 1.289 220 P CA 0.093 62.574 63.100 -1.033 0.000 0.866 220 P CB 0.202 31.062 31.700 -1.400 0.000 1.309 221 C N -0.982 117.904 119.300 -0.690 0.000 2.485 221 C HA 0.355 4.815 4.460 0.000 0.000 0.278 221 C C 2.096 176.898 174.990 -0.314 0.000 1.356 221 C CA 1.095 59.674 59.018 -0.732 0.000 1.747 221 C CB -1.543 25.562 27.740 -1.058 0.000 2.001 221 C HN 0.411 nan 8.230 nan 0.000 0.501 222 G N 1.366 110.014 108.800 -0.252 0.000 2.143 222 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 222 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 222 G C 0.201 174.993 174.900 -0.181 0.000 0.991 222 G CA 0.558 45.560 45.100 -0.162 0.000 0.689 222 G HN 0.766 nan 8.290 nan 0.000 0.522 223 S N -1.297 114.283 115.700 -0.200 0.000 2.601 223 S HA 0.727 5.197 4.470 0.000 0.000 0.271 223 S C -0.121 174.316 174.600 -0.271 0.000 1.305 223 S CA -0.363 57.747 58.200 -0.151 0.000 1.022 223 S CB 2.808 65.977 63.200 -0.053 0.000 0.940 223 S HN 1.026 nan 8.310 nan 0.000 0.525 224 V N 2.978 122.779 119.914 -0.188 0.000 2.419 224 V HA 0.342 4.463 4.120 0.000 0.000 0.287 224 V C -1.020 175.086 176.094 0.019 0.000 1.017 224 V CA -0.720 61.491 62.300 -0.149 0.000 0.844 224 V CB 0.419 32.170 31.823 -0.119 0.000 1.011 224 V HN 0.810 nan 8.190 nan 0.000 0.429 225 F N 3.023 123.017 119.950 0.074 0.000 2.572 225 F HA 0.218 4.745 4.527 0.000 0.000 0.370 225 F C 1.472 177.317 175.800 0.075 0.000 1.103 225 F CA -0.117 57.945 58.000 0.104 0.000 1.286 225 F CB 0.487 39.612 39.000 0.209 0.000 1.105 225 F HN 0.634 nan 8.300 nan 0.000 0.583 226 S N 3.082 118.942 115.700 0.267 0.000 2.580 226 S HA 0.059 4.529 4.470 0.000 0.000 0.266 226 S C 1.376 176.053 174.600 0.128 0.000 1.354 226 S CA -0.565 57.722 58.200 0.145 0.000 1.008 226 S CB 0.737 63.996 63.200 0.098 0.000 0.898 226 S HN 0.766 nan 8.310 nan 0.000 0.555 227 K N 0.902 121.338 120.400 0.061 0.000 2.026 227 K HA -0.184 4.136 4.320 0.000 0.000 0.208 227 K C 2.467 179.076 176.600 0.014 0.000 1.048 227 K CA 1.503 57.803 56.287 0.022 0.000 0.929 227 K CB -0.315 32.183 32.500 -0.004 0.000 0.713 227 K HN 0.771 nan 8.250 nan 0.000 0.439 228 R N -0.282 120.232 120.500 0.024 0.000 2.083 228 R HA -0.231 4.109 4.340 0.000 0.000 0.237 228 R C 2.391 178.697 176.300 0.010 0.000 1.137 228 R CA 2.163 58.270 56.100 0.012 0.000 0.951 228 R CB -0.440 29.873 30.300 0.020 0.000 0.851 228 R HN 0.352 nan 8.270 nan 0.000 0.434 229 H N 0.133 119.168 119.070 -0.058 0.000 2.357 229 H HA -0.027 4.529 4.556 0.000 0.000 0.301 229 H C 1.917 177.151 175.328 -0.157 0.000 1.082 229 H CA 1.937 57.910 56.048 -0.125 0.000 1.342 229 H CB -0.154 29.511 29.762 -0.162 0.000 1.389 229 H HN 0.185 nan 8.280 nan 0.000 0.511 230 L N -0.023 121.129 121.223 -0.118 0.000 2.042 230 L HA -0.235 4.105 4.340 0.000 0.000 0.210 230 L C 2.568 179.338 176.870 -0.166 0.000 1.076 230 L CA 1.652 56.410 54.840 -0.138 0.000 0.749 230 L CB -0.460 41.598 42.059 -0.002 0.000 0.893 230 L HN 0.431 nan 8.230 nan 0.000 0.432 231 Q N -0.322 119.405 119.800 -0.122 0.000 2.124 231 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 231 Q C 2.219 178.135 176.000 -0.140 0.000 0.977 231 Q CA 1.169 56.907 55.803 -0.109 0.000 0.850 231 Q CB 0.031 28.725 28.738 -0.074 0.000 0.901 231 Q HN 0.390 nan 8.270 nan 0.000 0.429 232 K N 0.387 120.679 120.400 -0.181 0.000 2.155 232 K HA -0.065 4.256 4.320 0.000 0.000 0.203 232 K C 1.996 178.441 176.600 -0.257 0.000 1.052 232 K CA 0.798 56.970 56.287 -0.193 0.000 0.948 232 K CB -0.015 32.382 32.500 -0.172 0.000 0.728 232 K HN 0.273 nan 8.250 nan 0.000 0.448 233 I N 1.212 121.558 120.570 -0.373 0.000 2.202 233 I HA -0.281 3.889 4.170 0.000 0.000 0.242 233 I C 2.307 178.301 176.117 -0.206 0.000 1.091 233 I CA 1.063 62.160 61.300 -0.339 0.000 1.368 233 I CB -0.286 37.479 38.000 -0.392 0.000 1.058 233 I HN 0.035 nan 8.210 nan 0.000 0.410 234 L N 0.497 121.620 121.223 -0.166 0.000 2.042 234 L HA -0.240 4.100 4.340 0.000 0.000 0.210 234 L C 2.841 179.647 176.870 -0.107 0.000 1.076 234 L CA 1.471 56.240 54.840 -0.118 0.000 0.749 234 L CB -0.740 41.259 42.059 -0.101 0.000 0.893 234 L HN 0.259 nan 8.230 nan 0.000 0.432 235 A N -0.436 122.318 122.820 -0.109 0.000 1.908 235 A HA -0.161 4.159 4.320 0.000 0.000 0.218 235 A C 2.332 179.865 177.584 -0.085 0.000 1.181 235 A CA 1.864 53.847 52.037 -0.089 0.000 0.627 235 A CB -0.840 18.110 19.000 -0.083 0.000 0.818 235 A HN 0.210 nan 8.150 nan 0.000 0.445 236 V N -0.195 119.657 119.914 -0.104 0.000 2.295 236 V HA -0.267 3.853 4.120 0.000 0.000 0.246 236 V C 3.042 179.084 176.094 -0.086 0.000 1.049 236 V CA 2.027 64.269 62.300 -0.096 0.000 1.024 236 V CB -1.243 30.505 31.823 -0.124 0.000 0.648 236 V HN 0.620 nan 8.190 nan 0.000 0.447 237 A N -0.260 122.504 122.820 -0.094 0.000 1.969 237 A HA -0.042 4.278 4.320 0.000 0.000 0.218 237 A C 2.398 179.942 177.584 -0.067 0.000 1.169 237 A CA 1.916 53.906 52.037 -0.078 0.000 0.635 237 A CB -0.654 18.300 19.000 -0.077 0.000 0.810 237 A HN 0.558 nan 8.150 nan 0.000 0.445 238 A N 0.078 122.856 122.820 -0.069 0.000 1.845 238 A HA -0.162 4.158 4.320 0.000 0.000 0.215 238 A C 2.234 179.787 177.584 -0.052 0.000 1.195 238 A CA 1.508 53.508 52.037 -0.062 0.000 0.616 238 A CB -0.555 18.408 19.000 -0.062 0.000 0.832 238 A HN 0.514 nan 8.150 nan 0.000 0.443 239 R N -0.790 119.680 120.500 -0.049 0.000 2.103 239 R HA -0.135 4.205 4.340 0.000 0.000 0.242 239 R C 1.845 178.123 176.300 -0.036 0.000 1.142 239 R CA 1.514 57.590 56.100 -0.040 0.000 0.960 239 R CB -0.219 30.058 30.300 -0.038 0.000 0.858 239 R HN 0.519 nan 8.270 nan 0.000 0.439 240 Q N -0.649 119.126 119.800 -0.041 0.000 2.360 240 Q HA 0.087 4.427 4.340 0.000 0.000 0.202 240 Q C 0.483 176.463 176.000 -0.034 0.000 0.915 240 Q CA 0.142 55.923 55.803 -0.037 0.000 0.943 240 Q CB 0.136 28.849 28.738 -0.042 0.000 1.064 240 Q HN 0.337 nan 8.270 nan 0.000 0.511 241 C N 0.788 120.065 119.300 -0.038 0.000 3.896 241 C HA -0.107 4.353 4.460 0.000 0.000 0.300 241 C C 0.270 175.243 174.990 -0.028 0.000 1.322 241 C CA -0.243 58.753 59.018 -0.037 0.000 2.130 241 C CB -2.861 24.861 27.740 -0.030 0.000 1.363 241 C HN 0.118 nan 8.230 nan 0.000 0.642 242 V N 2.716 122.612 119.914 -0.030 0.000 2.540 242 V HA 0.629 4.749 4.120 0.000 0.000 0.302 242 V C -1.451 174.640 176.094 -0.005 0.000 1.035 242 V CA -1.099 61.194 62.300 -0.011 0.000 0.873 242 V CB 2.273 34.086 31.823 -0.016 0.000 0.992 242 V HN 0.284 nan 8.190 nan 0.000 0.428 243 P HA 0.467 nan 4.420 nan 0.000 0.276 243 P C -0.980 176.371 177.300 0.084 0.000 1.261 243 P CA -0.322 62.824 63.100 0.077 0.000 0.800 243 P CB 1.415 33.257 31.700 0.237 0.000 1.066 244 I N 0.772 121.407 120.570 0.108 0.000 2.465 244 I HA 0.313 4.483 4.170 0.000 0.000 0.291 244 I C 0.138 176.325 176.117 0.116 0.000 1.014 244 I CA -0.991 60.358 61.300 0.081 0.000 1.093 244 I CB 2.084 40.111 38.000 0.045 0.000 1.267 244 I HN 0.172 nan 8.210 nan 0.000 0.431 245 L N 6.625 127.891 121.223 0.072 0.000 2.268 245 L HA 0.610 4.950 4.340 0.000 0.000 0.289 245 L C 0.133 177.029 176.870 0.043 0.000 1.064 245 L CA -0.350 54.524 54.840 0.057 0.000 0.824 245 L CB 0.742 42.808 42.059 0.013 0.000 1.202 245 L HN 0.756 nan 8.230 nan 0.000 0.433 246 A N 3.922 126.792 122.820 0.083 0.000 2.316 246 A HA 0.198 4.518 4.320 0.000 0.000 0.311 246 A C -0.387 177.249 177.584 0.086 0.000 1.339 246 A CA -0.572 51.520 52.037 0.090 0.000 0.960 246 A CB 0.184 19.254 19.000 0.117 0.000 1.152 246 A HN 0.710 nan 8.150 nan 0.000 0.547 247 D N 2.929 123.372 120.400 0.071 0.000 2.422 247 D HA 0.137 4.777 4.640 0.000 0.000 0.227 247 D C 0.045 176.388 176.300 0.072 0.000 1.190 247 D CA 0.200 54.250 54.000 0.083 0.000 0.905 247 D CB 0.326 41.225 40.800 0.164 0.000 1.034 247 D HN 0.600 nan 8.370 nan 0.000 0.507 248 E N 3.524 123.756 120.200 0.053 0.000 2.939 248 E HA 0.075 4.425 4.350 0.000 0.000 0.215 248 E C 1.151 177.721 176.600 -0.050 0.000 1.025 248 E CA -0.336 56.099 56.400 0.058 0.000 1.259 248 E CB 0.616 30.418 29.700 0.169 0.000 1.228 248 E HN 0.409 nan 8.360 nan 0.000 0.443 249 I N -0.075 120.397 120.570 -0.164 0.000 2.454 249 I HA -0.257 3.913 4.170 0.000 0.000 0.254 249 I C 1.025 176.866 176.117 -0.460 0.000 1.156 249 I CA 1.627 62.714 61.300 -0.356 0.000 1.433 249 I CB 0.050 37.739 38.000 -0.517 0.000 1.082 249 I HN 0.278 nan 8.210 nan 0.000 0.432 250 Y N 0.398 120.614 120.300 -0.140 0.000 2.461 250 Y HA 0.376 4.926 4.550 0.000 0.000 0.277 250 Y C 1.627 177.325 175.900 -0.336 0.000 1.182 250 Y CA -0.169 57.817 58.100 -0.190 0.000 1.276 250 Y CB -0.741 37.613 38.460 -0.177 0.000 1.087 250 Y HN 0.081 nan 8.280 nan 0.000 0.519 251 G N 0.420 109.035 108.800 -0.309 0.000 2.321 251 G HA2 0.010 3.970 3.960 0.000 0.000 0.237 251 G HA3 0.010 3.970 3.960 0.000 0.000 0.237 251 G C 0.280 174.810 174.900 -0.618 0.000 1.282 251 G CA 0.437 45.022 45.100 -0.858 0.000 0.886 251 G HN 0.614 nan 8.290 nan 0.000 0.528 252 D N 0.205 120.083 120.400 -0.872 0.000 2.946 252 D HA -0.173 4.467 4.640 0.000 0.000 0.202 252 D C 0.754 176.924 176.300 -0.217 0.000 1.068 252 D CA 1.155 54.986 54.000 -0.282 0.000 1.011 252 D CB -0.915 39.815 40.800 -0.117 0.000 1.105 252 D HN 0.525 nan 8.370 nan 0.000 0.425 253 M N 1.458 120.912 119.600 -0.243 0.000 3.307 253 M HA 0.260 4.740 4.480 0.000 0.000 0.222 253 M C 0.051 176.252 176.300 -0.165 0.000 1.243 253 M CA -0.296 54.928 55.300 -0.128 0.000 1.270 253 M CB 1.127 33.703 32.600 -0.041 0.000 1.187 253 M HN -0.047 nan 8.290 nan 0.000 0.598 254 V N -0.837 118.982 119.914 -0.158 0.000 2.604 254 V HA 0.647 4.767 4.120 0.000 0.000 0.305 254 V C -0.440 175.564 176.094 -0.149 0.000 1.043 254 V CA -0.659 61.483 62.300 -0.263 0.000 0.888 254 V CB 1.228 32.962 31.823 -0.148 0.000 0.995 254 V HN 0.626 nan 8.190 nan 0.000 0.429 255 F N 2.020 121.926 119.950 -0.074 0.000 2.805 255 F HA 0.749 5.276 4.527 0.000 0.000 0.317 255 F C 0.494 176.252 175.800 -0.069 0.000 1.146 255 F CA 0.071 58.021 58.000 -0.084 0.000 1.265 255 F CB -0.240 38.690 39.000 -0.117 0.000 0.992 255 F HN 0.618 nan 8.300 nan 0.000 0.511 256 S N -1.497 114.187 115.700 -0.028 0.000 2.745 256 S HA 0.432 4.902 4.470 0.000 0.000 0.306 256 S C -0.650 173.945 174.600 -0.007 0.000 1.137 256 S CA -0.749 57.445 58.200 -0.009 0.000 0.900 256 S CB 1.415 64.554 63.200 -0.101 0.000 1.176 256 S HN 0.034 nan 8.310 nan 0.000 0.520 257 D N 0.576 120.974 120.400 -0.004 0.000 3.038 257 D HA 0.356 4.996 4.640 0.000 0.000 0.243 257 D C -0.270 176.026 176.300 -0.006 0.000 1.245 257 D CA -0.123 53.877 54.000 -0.000 0.000 0.871 257 D CB -0.406 40.399 40.800 0.008 0.000 1.089 257 D HN 0.512 nan 8.370 nan 0.000 0.464 258 C N 0.458 119.749 119.300 -0.015 0.000 2.407 258 C HA 0.531 4.991 4.460 0.000 0.000 0.366 258 C C -0.148 174.847 174.990 0.008 0.000 1.213 258 C CA -0.666 58.350 59.018 -0.003 0.000 2.011 258 C CB 0.775 28.510 27.740 -0.009 0.000 2.306 258 C HN 0.240 nan 8.230 nan 0.000 0.527 259 K N 0.936 121.350 120.400 0.024 0.000 2.281 259 K HA 0.371 4.691 4.320 0.000 0.000 0.242 259 K C -1.618 175.033 176.600 0.084 0.000 0.971 259 K CA -0.406 55.908 56.287 0.045 0.000 0.834 259 K CB 1.594 34.110 32.500 0.027 0.000 1.181 259 K HN 0.641 nan 8.250 nan 0.000 0.435 260 Y N 1.687 121.976 120.300 -0.017 0.000 2.327 260 Y HA 0.179 4.729 4.550 0.000 0.000 0.336 260 Y C -0.939 174.966 175.900 0.008 0.000 1.035 260 Y CA -0.401 57.694 58.100 -0.008 0.000 1.165 260 Y CB 0.858 39.312 38.460 -0.010 0.000 1.181 260 Y HN 0.491 nan 8.280 nan 0.000 0.494 261 E N 8.250 128.082 120.200 -0.613 0.000 2.176 261 E HA 0.392 4.742 4.350 0.000 0.000 0.267 261 E C -2.692 173.317 176.600 -0.984 0.000 0.893 261 E CA -2.319 53.703 56.400 -0.630 0.000 0.761 261 E CB 1.231 30.767 29.700 -0.274 0.000 1.133 261 E HN 0.462 nan 8.360 nan 0.000 0.409 262 P HA -0.045 nan 4.420 nan 0.000 0.268 262 P C 0.341 177.499 177.300 -0.236 0.000 1.205 262 P CA -0.337 62.517 63.100 -0.410 0.000 0.771 262 P CB 0.640 32.256 31.700 -0.139 0.000 0.858 263 L N 4.039 125.195 121.223 -0.112 0.000 2.083 263 L HA -0.164 4.176 4.340 0.000 0.000 0.209 263 L C 2.093 178.882 176.870 -0.134 0.000 1.083 263 L CA 2.216 57.007 54.840 -0.081 0.000 0.752 263 L CB -1.373 40.685 42.059 -0.001 0.000 0.899 263 L HN 0.424 nan 8.230 nan 0.000 0.433 264 A N -1.255 121.433 122.820 -0.221 0.000 1.969 264 A HA -0.200 4.120 4.320 0.000 0.000 0.218 264 A C 2.292 179.714 177.584 -0.270 0.000 1.169 264 A CA 1.914 53.746 52.037 -0.342 0.000 0.635 264 A CB -1.296 17.137 19.000 -0.945 0.000 0.810 264 A HN 0.616 nan 8.150 nan 0.000 0.445 265 T N -2.298 112.114 114.554 -0.236 0.000 3.051 265 T HA 0.077 4.427 4.350 0.000 0.000 0.269 265 T C 1.288 175.909 174.700 -0.132 0.000 1.127 265 T CA 1.308 63.305 62.100 -0.172 0.000 1.107 265 T CB -0.328 68.448 68.868 -0.155 0.000 0.898 265 T HN 0.320 nan 8.240 nan 0.000 0.517 266 L N 0.468 121.614 121.223 -0.128 0.000 2.693 266 L HA 0.371 4.711 4.340 0.000 0.000 0.235 266 L C 1.176 177.991 176.870 -0.090 0.000 1.127 266 L CA -0.336 54.444 54.840 -0.099 0.000 0.914 266 L CB 0.367 42.371 42.059 -0.093 0.000 1.193 266 L HN 0.166 nan 8.230 nan 0.000 0.502 267 S N -1.085 114.556 115.700 -0.099 0.000 2.554 267 S HA 0.328 4.798 4.470 0.000 0.000 0.278 267 S C 0.795 175.350 174.600 -0.075 0.000 1.242 267 S CA -0.270 57.878 58.200 -0.086 0.000 1.051 267 S CB 1.466 64.613 63.200 -0.087 0.000 0.986 267 S HN 0.091 nan 8.310 nan 0.000 0.502 268 T N 2.414 116.928 114.554 -0.068 0.000 3.058 268 T HA 0.172 4.522 4.350 0.000 0.000 0.247 268 T C 0.364 175.027 174.700 -0.063 0.000 0.987 268 T CA 0.095 62.160 62.100 -0.059 0.000 1.062 268 T CB -0.052 68.785 68.868 -0.051 0.000 1.048 268 T HN 0.610 nan 8.240 nan 0.000 0.468 269 D N 0.941 121.300 120.400 -0.069 0.000 2.417 269 D HA 0.200 4.840 4.640 0.000 0.000 0.207 269 D C 0.003 176.243 176.300 -0.099 0.000 1.075 269 D CA 0.303 54.258 54.000 -0.076 0.000 0.851 269 D CB 0.869 41.630 40.800 -0.065 0.000 0.976 269 D HN 0.197 nan 8.370 nan 0.000 0.505 270 V N 4.157 124.010 119.914 -0.101 0.000 2.347 270 V HA 0.266 4.386 4.120 0.000 0.000 0.280 270 V C -2.282 173.723 176.094 -0.149 0.000 1.021 270 V CA -1.684 60.546 62.300 -0.116 0.000 0.847 270 V CB 1.810 33.583 31.823 -0.085 0.000 0.990 270 V HN -0.078 nan 8.190 nan 0.000 0.444 271 P HA 0.419 nan 4.420 nan 0.000 0.276 271 P C -0.815 176.401 177.300 -0.141 0.000 1.230 271 P CA -0.028 62.788 63.100 -0.473 0.000 0.776 271 P CB 1.238 32.171 31.700 -1.278 0.000 0.888 272 I N 3.323 123.988 120.570 0.157 0.000 2.498 272 I HA 0.320 4.490 4.170 0.000 0.000 0.290 272 I C -0.003 176.395 176.117 0.468 0.000 1.032 272 I CA -0.982 60.506 61.300 0.312 0.000 1.073 272 I CB 2.107 40.219 38.000 0.188 0.000 1.251 272 I HN 0.075 nan 8.210 nan 0.000 0.426 273 L N 5.320 126.748 121.223 0.341 0.000 2.262 273 L HA 0.429 4.769 4.340 0.000 0.000 0.288 273 L C -0.232 176.741 176.870 0.172 0.000 1.035 273 L CA -0.192 54.755 54.840 0.178 0.000 0.820 273 L CB 1.171 43.241 42.059 0.018 0.000 1.204 273 L HN 0.546 nan 8.230 nan 0.000 0.424 274 S N 2.008 117.831 115.700 0.206 0.000 2.442 274 S HA 0.425 4.895 4.470 0.000 0.000 0.297 274 S C -0.411 174.279 174.600 0.150 0.000 1.131 274 S CA -0.568 57.754 58.200 0.204 0.000 1.092 274 S CB 1.036 64.425 63.200 0.315 0.000 0.998 274 S HN 0.563 nan 8.310 nan 0.000 0.478 275 C N 3.134 122.492 119.300 0.098 0.000 2.329 275 C HA 0.949 5.409 4.460 0.000 0.000 0.329 275 C C 1.082 176.037 174.990 -0.057 0.000 1.275 275 C CA -0.434 58.602 59.018 0.030 0.000 1.726 275 C CB 0.297 28.046 27.740 0.016 0.000 2.291 275 C HN 1.042 nan 8.230 nan 0.000 0.514 276 G N 0.897 109.534 108.800 -0.271 0.000 2.911 276 G HA2 0.911 4.871 3.960 0.000 0.000 0.299 276 G HA3 0.911 4.871 3.960 0.000 0.000 0.299 276 G C -0.647 173.570 174.900 -1.140 0.000 1.283 276 G CA 0.053 44.871 45.100 -0.471 0.000 0.805 276 G HN 1.363 nan 8.290 nan 0.000 0.548 277 G N -2.215 105.816 108.800 -1.283 0.000 2.324 277 G HA2 0.362 4.322 3.960 0.000 0.000 0.293 277 G HA3 0.362 4.322 3.960 0.000 0.000 0.293 277 G C 0.190 174.775 174.900 -0.525 0.000 1.297 277 G CA -0.341 43.871 45.100 -1.481 0.000 0.853 277 G HN 0.802 nan 8.290 nan 0.000 0.535 278 L N 0.888 121.938 121.223 -0.287 0.000 2.313 278 L HA 0.132 4.472 4.340 0.000 0.000 0.214 278 L C 3.211 180.184 176.870 0.171 0.000 1.119 278 L CA 1.359 56.271 54.840 0.119 0.000 0.809 278 L CB -0.542 41.508 42.059 -0.015 0.000 0.933 278 L HN 0.776 nan 8.230 nan 0.000 0.449 279 A N 0.978 123.778 122.820 -0.032 0.000 1.881 279 A HA -0.313 4.007 4.320 0.000 0.000 0.219 279 A C 2.303 179.869 177.584 -0.029 0.000 1.215 279 A CA 2.461 54.462 52.037 -0.060 0.000 0.648 279 A CB -0.337 18.593 19.000 -0.117 0.000 0.832 279 A HN 0.289 nan 8.150 nan 0.000 0.455 280 K N -2.068 118.295 120.400 -0.062 0.000 2.244 280 K HA 0.194 4.514 4.320 0.000 0.000 0.200 280 K C 2.244 178.845 176.600 0.002 0.000 1.052 280 K CA 0.658 56.910 56.287 -0.058 0.000 0.980 280 K CB 0.006 32.381 32.500 -0.208 0.000 0.838 280 K HN 0.385 nan 8.250 nan 0.000 0.481 281 R N -0.627 119.879 120.500 0.010 0.000 2.115 281 R HA -0.035 4.305 4.340 0.000 0.000 0.226 281 R C 0.654 176.889 176.300 -0.108 0.000 1.100 281 R CA 1.045 57.054 56.100 -0.153 0.000 0.980 281 R CB 0.177 30.227 30.300 -0.416 0.000 0.875 281 R HN 0.290 nan 8.270 nan 0.000 0.445 282 W N 0.513 121.939 121.300 0.209 0.000 3.132 282 W HA 0.245 4.905 4.660 0.000 0.000 0.364 282 W C -0.045 176.501 176.519 0.046 0.000 1.129 282 W CA -0.244 57.238 57.345 0.228 0.000 1.815 282 W CB 0.243 29.747 29.460 0.074 0.000 1.099 282 W HN 0.047 nan 8.180 nan 0.000 0.605 283 L N 0.794 122.116 121.223 0.165 0.000 3.717 283 L HA -0.248 4.092 4.340 0.000 0.000 0.414 283 L C 0.229 177.006 176.870 -0.154 0.000 1.228 283 L CA 0.350 55.205 54.840 0.026 0.000 0.918 283 L CB -2.315 39.795 42.059 0.084 0.000 1.865 283 L HN -0.076 nan 8.230 nan 0.000 0.922 284 V N -3.906 115.848 119.914 -0.268 0.000 2.562 284 V HA 0.284 4.404 4.120 0.000 0.000 0.274 284 V C -0.884 175.010 176.094 -0.333 0.000 1.075 284 V CA -0.583 61.335 62.300 -0.637 0.000 1.204 284 V CB 0.541 31.429 31.823 -1.558 0.000 1.478 284 V HN -0.012 nan 8.190 nan 0.000 0.622 285 P HA -0.076 nan 4.420 nan 0.000 0.218 285 P C 1.744 179.056 177.300 0.021 0.000 1.148 285 P CA 2.034 65.106 63.100 -0.048 0.000 0.822 285 P CB 0.128 31.814 31.700 -0.023 0.000 0.784 286 G N -1.192 107.640 108.800 0.054 0.000 2.471 286 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 286 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 286 G C 1.035 176.115 174.900 0.300 0.000 1.125 286 G CA 0.047 45.245 45.100 0.163 0.000 0.775 286 G HN 0.164 nan 8.290 nan 0.000 0.548 287 W N 0.291 121.589 121.300 -0.004 0.000 2.465 287 W HA 0.150 4.810 4.660 0.000 0.000 0.268 287 W C 0.705 177.213 176.519 -0.018 0.000 1.242 287 W CA 0.085 57.423 57.345 -0.011 0.000 1.248 287 W CB -0.042 29.410 29.460 -0.013 0.000 1.118 287 W HN 0.078 nan 8.180 nan 0.000 0.587 288 R N -0.764 119.846 120.500 0.183 0.000 3.261 288 R HA -0.207 4.133 4.340 0.000 0.000 0.257 288 R C -0.851 175.488 176.300 0.065 0.000 1.014 288 R CA 0.348 56.498 56.100 0.085 0.000 0.681 288 R CB -2.805 27.533 30.300 0.064 0.000 1.155 288 R HN 0.358 nan 8.270 nan 0.000 0.424 289 L N -0.749 120.507 121.223 0.055 0.000 2.406 289 L HA 0.803 5.143 4.340 0.000 0.000 0.272 289 L C 0.428 177.239 176.870 -0.098 0.000 0.980 289 L CA -0.151 54.711 54.840 0.037 0.000 0.831 289 L CB 1.936 44.059 42.059 0.108 0.000 1.253 289 L HN 0.360 nan 8.230 nan 0.000 0.406 290 G N 2.596 111.326 108.800 -0.117 0.000 3.022 290 G HA2 0.742 4.702 3.960 0.000 0.000 0.284 290 G HA3 0.742 4.702 3.960 0.000 0.000 0.284 290 G C -2.349 172.498 174.900 -0.088 0.000 1.375 290 G CA -0.428 44.445 45.100 -0.379 0.000 0.902 290 G HN 0.776 nan 8.290 nan 0.000 0.538 291 W N -1.510 119.795 121.300 0.008 0.000 3.153 291 W HA 0.714 5.374 4.660 0.000 0.000 0.316 291 W C -1.661 174.852 176.519 -0.010 0.000 1.255 291 W CA -1.441 55.905 57.345 0.001 0.000 1.192 291 W CB 0.620 30.087 29.460 0.013 0.000 1.400 291 W HN 0.448 nan 8.180 nan 0.000 0.568 292 I N 2.912 123.644 120.570 0.271 0.000 2.354 292 I HA 0.348 4.518 4.170 0.000 0.000 0.292 292 I C -0.358 175.838 176.117 0.131 0.000 0.989 292 I CA -1.109 60.286 61.300 0.158 0.000 1.188 292 I CB 1.103 39.140 38.000 0.061 0.000 1.342 292 I HN 0.317 nan 8.210 nan 0.000 0.457 293 L N 7.350 128.628 121.223 0.092 0.000 2.262 293 L HA 0.489 4.829 4.340 0.000 0.000 0.288 293 L C -0.207 176.522 176.870 -0.236 0.000 1.035 293 L CA -0.508 54.271 54.840 -0.102 0.000 0.820 293 L CB 0.898 42.887 42.059 -0.116 0.000 1.204 293 L HN 0.488 nan 8.230 nan 0.000 0.424 294 I N 3.585 124.034 120.570 -0.202 0.000 2.363 294 I HA 0.086 4.256 4.170 0.000 0.000 0.292 294 I C 0.127 176.170 176.117 -0.123 0.000 1.075 294 I CA -0.114 61.137 61.300 -0.080 0.000 1.333 294 I CB 0.052 38.046 38.000 -0.011 0.000 1.415 294 I HN 0.508 nan 8.210 nan 0.000 0.502 295 H N 4.576 123.773 119.070 0.213 0.000 2.486 295 H HA 0.231 4.787 4.556 0.000 0.000 0.239 295 H C -0.475 174.930 175.328 0.128 0.000 1.480 295 H CA -0.621 55.512 56.048 0.142 0.000 1.324 295 H CB 0.275 30.092 29.762 0.092 0.000 1.486 295 H HN 0.512 nan 8.280 nan 0.000 0.544 296 D N 1.845 122.374 120.400 0.216 0.000 2.362 296 D HA 0.109 4.750 4.640 0.000 0.000 0.242 296 D C 0.145 176.423 176.300 -0.037 0.000 1.132 296 D CA -0.039 53.992 54.000 0.052 0.000 0.907 296 D CB 0.852 41.734 40.800 0.137 0.000 1.195 296 D HN 0.263 nan 8.370 nan 0.000 0.429 297 R N 2.496 122.903 120.500 -0.155 0.000 2.575 297 R HA 0.358 4.698 4.340 0.000 0.000 0.293 297 R C 0.030 176.267 176.300 -0.106 0.000 0.983 297 R CA -0.631 55.406 56.100 -0.104 0.000 0.887 297 R CB 1.447 31.680 30.300 -0.113 0.000 1.184 297 R HN 0.632 nan 8.270 nan 0.000 0.445 298 R N 1.114 121.579 120.500 -0.058 0.000 3.641 298 R HA -0.247 4.093 4.340 0.000 0.000 0.286 298 R C -0.542 175.733 176.300 -0.041 0.000 1.153 298 R CA 1.024 57.097 56.100 -0.045 0.000 0.775 298 R CB -1.316 28.953 30.300 -0.052 0.000 1.215 298 R HN 0.908 nan 8.270 nan 0.000 0.474 299 D N -1.404 118.978 120.400 -0.029 0.000 3.012 299 D HA -0.208 4.432 4.640 0.000 0.000 0.222 299 D C 0.792 177.087 176.300 -0.008 0.000 1.167 299 D CA 1.464 55.463 54.000 -0.002 0.000 0.854 299 D CB -0.766 40.039 40.800 0.008 0.000 1.107 299 D HN 0.614 nan 8.370 nan 0.000 0.421 300 I N -0.580 119.945 120.570 -0.075 0.000 2.202 300 I HA -0.217 3.953 4.170 0.000 0.000 0.242 300 I C 2.006 178.136 176.117 0.022 0.000 1.091 300 I CA 0.769 62.017 61.300 -0.087 0.000 1.368 300 I CB -0.309 37.567 38.000 -0.207 0.000 1.058 300 I HN 0.013 nan 8.210 nan 0.000 0.410 301 F N 1.190 121.148 119.950 0.013 0.000 2.113 301 F HA 0.099 4.626 4.527 0.000 0.000 0.297 301 F C 1.901 177.708 175.800 0.012 0.000 1.103 301 F CA 0.825 58.833 58.000 0.014 0.000 1.248 301 F CB -1.487 37.523 39.000 0.017 0.000 0.999 301 F HN 0.199 nan 8.300 nan 0.000 0.475 302 G N 0.375 109.301 108.800 0.209 0.000 2.697 302 G HA2 -0.326 3.634 3.960 0.000 0.000 0.240 302 G HA3 -0.326 3.634 3.960 0.000 0.000 0.240 302 G C 0.767 175.729 174.900 0.103 0.000 1.346 302 G CA 0.119 45.289 45.100 0.117 0.000 0.887 302 G HN 0.252 nan 8.290 nan 0.000 0.569 303 N N 0.430 119.169 118.700 0.065 0.000 2.443 303 N HA -0.070 4.670 4.740 0.000 0.000 0.184 303 N C 2.070 177.601 175.510 0.035 0.000 1.037 303 N CA 1.782 54.859 53.050 0.045 0.000 0.896 303 N CB -0.071 38.436 38.487 0.033 0.000 0.959 303 N HN 0.625 nan 8.380 nan 0.000 0.442 304 E N 0.680 120.906 120.200 0.042 0.000 2.051 304 E HA 0.029 4.379 4.350 0.000 0.000 0.189 304 E C 1.975 178.579 176.600 0.007 0.000 0.979 304 E CA 0.416 56.832 56.400 0.027 0.000 0.803 304 E CB -0.114 29.607 29.700 0.036 0.000 0.761 304 E HN 0.198 nan 8.360 nan 0.000 0.451 305 I N 1.090 121.663 120.570 0.005 0.000 2.286 305 I HA -0.195 3.975 4.170 0.000 0.000 0.248 305 I C 2.066 178.129 176.117 -0.089 0.000 1.115 305 I CA 1.310 62.564 61.300 -0.077 0.000 1.392 305 I CB -0.854 37.024 38.000 -0.203 0.000 1.065 305 I HN 0.109 nan 8.210 nan 0.000 0.418 306 R N 0.674 121.148 120.500 -0.043 0.000 2.073 306 R HA -0.179 4.161 4.340 0.000 0.000 0.234 306 R C 1.919 178.205 176.300 -0.024 0.000 1.134 306 R CA 1.672 57.754 56.100 -0.031 0.000 0.952 306 R CB -0.326 29.978 30.300 0.005 0.000 0.850 306 R HN 0.352 nan 8.270 nan 0.000 0.433 307 D N -0.250 120.143 120.400 -0.012 0.000 2.117 307 D HA -0.098 4.542 4.640 0.000 0.000 0.197 307 D C 1.944 178.234 176.300 -0.017 0.000 0.987 307 D CA 1.555 55.550 54.000 -0.009 0.000 0.829 307 D CB -0.621 40.178 40.800 -0.002 0.000 0.961 307 D HN 0.390 nan 8.370 nan 0.000 0.460 308 G N 0.778 109.563 108.800 -0.024 0.000 2.418 308 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 308 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 308 G C 1.793 176.673 174.900 -0.034 0.000 1.158 308 G CA 0.324 45.407 45.100 -0.028 0.000 0.771 308 G HN 0.248 nan 8.290 nan 0.000 0.545 309 L N 0.149 121.344 121.223 -0.048 0.000 2.046 309 L HA -0.105 4.235 4.340 0.000 0.000 0.208 309 L C 3.018 179.871 176.870 -0.028 0.000 1.077 309 L CA 0.540 55.352 54.840 -0.045 0.000 0.747 309 L CB -0.451 41.571 42.059 -0.062 0.000 0.896 309 L HN 0.106 nan 8.230 nan 0.000 0.432 310 V N -0.171 119.729 119.914 -0.023 0.000 2.261 310 V HA -0.306 3.814 4.120 0.000 0.000 0.246 310 V C 2.473 178.556 176.094 -0.018 0.000 1.047 310 V CA 1.815 64.105 62.300 -0.017 0.000 1.015 310 V CB -0.509 31.306 31.823 -0.013 0.000 0.642 310 V HN 0.385 nan 8.190 nan 0.000 0.446 311 K N -0.025 120.364 120.400 -0.018 0.000 2.001 311 K HA -0.193 4.127 4.320 0.000 0.000 0.214 311 K C 2.055 178.645 176.600 -0.017 0.000 1.050 311 K CA 1.791 58.068 56.287 -0.017 0.000 0.934 311 K CB -0.481 32.010 32.500 -0.015 0.000 0.718 311 K HN 0.321 nan 8.250 nan 0.000 0.443 312 L N 0.418 121.631 121.223 -0.017 0.000 2.131 312 L HA -0.186 4.154 4.340 0.000 0.000 0.210 312 L C 2.572 179.434 176.870 -0.013 0.000 1.092 312 L CA 0.931 55.763 54.840 -0.014 0.000 0.759 312 L CB -0.416 41.634 42.059 -0.015 0.000 0.903 312 L HN 0.243 nan 8.230 nan 0.000 0.435 313 S N -0.461 115.231 115.700 -0.014 0.000 2.402 313 S HA -0.179 4.291 4.470 0.000 0.000 0.229 313 S C 1.847 176.437 174.600 -0.017 0.000 1.021 313 S CA 1.008 59.201 58.200 -0.012 0.000 0.974 313 S CB -0.034 63.160 63.200 -0.012 0.000 0.800 313 S HN 0.476 nan 8.310 nan 0.000 0.484 314 Q N 0.254 120.042 119.800 -0.021 0.000 2.488 314 Q HA 0.052 4.392 4.340 0.000 0.000 0.211 314 Q C 2.152 178.136 176.000 -0.027 0.000 0.967 314 Q CA 0.325 56.111 55.803 -0.030 0.000 0.926 314 Q CB -0.027 28.690 28.738 -0.034 0.000 0.992 314 Q HN 0.468 nan 8.270 nan 0.000 0.506 315 R N 0.780 121.270 120.500 -0.018 0.000 2.064 315 R HA -0.106 4.235 4.340 0.000 0.000 0.228 315 R C 1.787 178.082 176.300 -0.008 0.000 1.144 315 R CA 1.403 57.495 56.100 -0.013 0.000 0.932 315 R CB -0.053 30.242 30.300 -0.008 0.000 0.833 315 R HN 0.242 nan 8.270 nan 0.000 0.429 316 I N -0.031 120.537 120.570 -0.004 0.000 2.852 316 I HA -0.071 4.099 4.170 0.000 0.000 0.264 316 I C 0.458 176.580 176.117 0.009 0.000 1.179 316 I CA 0.389 61.691 61.300 0.004 0.000 1.480 316 I CB 0.423 38.426 38.000 0.006 0.000 1.111 316 I HN 0.265 nan 8.210 nan 0.000 0.441 317 L N -0.043 121.180 121.223 0.000 0.000 4.692 317 L HA -0.164 4.176 4.340 0.000 0.000 0.400 317 L C 0.588 177.459 176.870 0.002 0.000 0.912 317 L CA 0.443 55.284 54.840 0.003 0.000 1.662 317 L CB -2.227 39.852 42.059 0.033 0.000 1.814 317 L HN 0.486 nan 8.230 nan 0.000 0.580 318 G N -1.836 106.963 108.800 -0.003 0.000 2.728 318 G HA2 -0.018 3.942 3.960 0.000 0.000 0.294 318 G HA3 -0.018 3.942 3.960 0.000 0.000 0.294 318 G C -2.657 172.240 174.900 -0.006 0.000 1.342 318 G CA -0.348 44.746 45.100 -0.010 0.000 0.866 318 G HN 0.234 nan 8.290 nan 0.000 0.534 319 P HA 0.469 nan 4.420 nan 0.000 0.280 319 P C 0.502 177.794 177.300 -0.012 0.000 1.272 319 P CA -0.337 62.764 63.100 0.001 0.000 0.819 319 P CB 1.231 32.945 31.700 0.023 0.000 1.122 320 C N 2.048 121.343 119.300 -0.008 0.000 2.419 320 C HA 0.005 4.465 4.460 0.000 0.000 0.398 320 C C 2.366 177.350 174.990 -0.009 0.000 1.498 320 C CA 1.044 60.049 59.018 -0.022 0.000 1.494 320 C CB -1.709 26.003 27.740 -0.047 0.000 2.485 320 C HN 0.754 nan 8.230 nan 0.000 0.608 321 T N 4.110 118.677 114.554 0.022 0.000 2.915 321 T HA -0.131 4.219 4.350 0.000 0.000 0.269 321 T C 1.667 176.438 174.700 0.119 0.000 1.071 321 T CA 1.235 63.421 62.100 0.143 0.000 1.132 321 T CB -0.167 68.865 68.868 0.273 0.000 0.878 321 T HN 0.691 nan 8.240 nan 0.000 0.479 322 I N 1.576 122.154 120.570 0.013 0.000 2.286 322 I HA -0.081 4.089 4.170 0.000 0.000 0.248 322 I C 2.623 178.635 176.117 -0.174 0.000 1.115 322 I CA 0.754 62.004 61.300 -0.083 0.000 1.392 322 I CB -1.212 36.715 38.000 -0.122 0.000 1.065 322 I HN 0.214 nan 8.210 nan 0.000 0.418 323 V N 0.537 120.371 119.914 -0.133 0.000 2.453 323 V HA -0.220 3.900 4.120 0.000 0.000 0.247 323 V C 2.483 178.534 176.094 -0.070 0.000 1.048 323 V CA 1.259 63.500 62.300 -0.099 0.000 1.049 323 V CB -0.801 31.012 31.823 -0.017 0.000 0.672 323 V HN 0.446 nan 8.190 nan 0.000 0.457 324 Q N 0.540 120.320 119.800 -0.034 0.000 2.084 324 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 324 Q C 2.443 178.346 176.000 -0.162 0.000 0.978 324 Q CA 1.747 57.557 55.803 0.013 0.000 0.844 324 Q CB -0.557 28.293 28.738 0.187 0.000 0.898 324 Q HN 0.702 nan 8.270 nan 0.000 0.426 325 G N 0.912 109.411 108.800 -0.502 0.000 2.418 325 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 325 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 325 G C 1.462 175.943 174.900 -0.699 0.000 1.158 325 G CA 0.777 45.041 45.100 -1.394 0.000 0.771 325 G HN 0.414 nan 8.290 nan 0.000 0.545 326 A N -0.047 122.531 122.820 -0.404 0.000 2.168 326 A HA 0.229 4.549 4.320 0.000 0.000 0.215 326 A C 2.194 179.683 177.584 -0.158 0.000 1.152 326 A CA 0.910 52.818 52.037 -0.215 0.000 0.716 326 A CB -0.217 18.695 19.000 -0.146 0.000 0.794 326 A HN 0.329 nan 8.150 nan 0.000 0.465 327 L N 0.258 121.381 121.223 -0.168 0.000 2.083 327 L HA -0.148 4.192 4.340 0.000 0.000 0.209 327 L C 2.290 179.060 176.870 -0.166 0.000 1.083 327 L CA 2.239 56.984 54.840 -0.158 0.000 0.752 327 L CB -0.625 41.360 42.059 -0.123 0.000 0.899 327 L HN 0.490 nan 8.230 nan 0.000 0.433 328 K N -1.057 119.266 120.400 -0.128 0.000 2.020 328 K HA -0.200 4.120 4.320 0.000 0.000 0.212 328 K C 2.040 178.595 176.600 -0.075 0.000 1.050 328 K CA 2.088 58.321 56.287 -0.090 0.000 0.929 328 K CB -0.192 32.275 32.500 -0.055 0.000 0.714 328 K HN 0.316 nan 8.250 nan 0.000 0.443 329 S N 0.733 116.393 115.700 -0.067 0.000 2.428 329 S HA 0.004 4.475 4.470 0.000 0.000 0.230 329 S C 1.897 176.473 174.600 -0.039 0.000 1.014 329 S CA 0.726 58.903 58.200 -0.038 0.000 0.957 329 S CB -0.127 63.055 63.200 -0.030 0.000 0.784 329 S HN 0.271 nan 8.310 nan 0.000 0.499 330 I N 1.360 121.879 120.570 -0.085 0.000 2.163 330 I HA -0.213 3.957 4.170 0.000 0.000 0.243 330 I C 1.938 178.015 176.117 -0.067 0.000 1.085 330 I CA 1.305 62.537 61.300 -0.112 0.000 1.347 330 I CB -0.307 37.538 38.000 -0.258 0.000 1.044 330 I HN 0.256 nan 8.210 nan 0.000 0.408 331 L N -0.681 120.442 121.223 -0.167 0.000 2.156 331 L HA -0.170 4.170 4.340 0.000 0.000 0.208 331 L C 2.480 179.381 176.870 0.051 0.000 1.095 331 L CA 0.831 55.558 54.840 -0.189 0.000 0.770 331 L CB -0.458 41.304 42.059 -0.495 0.000 0.914 331 L HN 0.381 nan 8.230 nan 0.000 0.439 332 C N -0.533 118.792 119.300 0.042 0.000 2.504 332 C HA 0.023 4.483 4.460 0.000 0.000 0.279 332 C C 2.643 177.693 174.990 0.100 0.000 1.358 332 C CA 0.284 59.354 59.018 0.087 0.000 1.747 332 C CB -0.602 27.165 27.740 0.046 0.000 2.037 332 C HN 0.442 nan 8.230 nan 0.000 0.503 333 R N -0.691 119.856 120.500 0.079 0.000 2.373 333 R HA 0.077 4.417 4.340 0.000 0.000 0.221 333 R C 0.361 176.698 176.300 0.061 0.000 0.893 333 R CA 0.141 56.278 56.100 0.061 0.000 1.049 333 R CB -0.072 30.244 30.300 0.027 0.000 1.119 333 R HN 0.263 nan 8.270 nan 0.000 0.535 334 T N 4.444 119.055 114.554 0.096 0.000 2.793 334 T HA 0.106 4.456 4.350 0.000 0.000 0.289 334 T C -2.303 172.418 174.700 0.035 0.000 0.956 334 T CA -0.800 61.318 62.100 0.030 0.000 1.177 334 T CB 0.792 69.740 68.868 0.134 0.000 0.897 334 T HN -0.028 nan 8.240 nan 0.000 0.533 335 P HA 0.220 nan 4.420 nan 0.000 0.274 335 P C 1.254 178.578 177.300 0.040 0.000 1.237 335 P CA -0.398 62.726 63.100 0.040 0.000 0.793 335 P CB 0.460 32.177 31.700 0.029 0.000 0.977 336 G N 0.963 109.856 108.800 0.154 0.000 2.450 336 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 336 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 336 G C 1.237 176.241 174.900 0.173 0.000 1.130 336 G CA 0.373 45.621 45.100 0.247 0.000 0.760 336 G HN 0.537 nan 8.290 nan 0.000 0.557 337 E N -0.386 119.873 120.200 0.099 0.000 2.118 337 E HA -0.160 4.190 4.350 0.000 0.000 0.195 337 E C 2.034 178.696 176.600 0.103 0.000 0.992 337 E CA 0.841 57.300 56.400 0.100 0.000 0.804 337 E CB -0.230 29.511 29.700 0.068 0.000 0.741 337 E HN 0.508 nan 8.360 nan 0.000 0.458 338 F N 1.023 120.895 119.950 -0.131 0.000 2.069 338 F HA -0.286 4.241 4.527 0.000 0.000 0.298 338 F C 1.927 177.623 175.800 -0.173 0.000 1.113 338 F CA 1.613 59.483 58.000 -0.218 0.000 1.214 338 F CB -0.623 38.136 39.000 -0.401 0.000 0.978 338 F HN -0.009 nan 8.300 nan 0.000 0.474 339 Y N -0.764 119.434 120.300 -0.169 0.000 2.224 339 Y HA -0.165 4.385 4.550 0.000 0.000 0.289 339 Y C 2.677 178.471 175.900 -0.176 0.000 1.146 339 Y CA 1.809 59.724 58.100 -0.308 0.000 1.182 339 Y CB -1.553 36.847 38.460 -0.099 0.000 0.983 339 Y HN 0.321 nan 8.280 nan 0.000 0.524 340 H N 0.098 119.184 119.070 0.028 0.000 2.326 340 H HA -0.103 4.453 4.556 0.000 0.000 0.301 340 H C 1.880 177.190 175.328 -0.030 0.000 1.081 340 H CA 1.882 57.941 56.048 0.018 0.000 1.334 340 H CB -0.113 29.675 29.762 0.044 0.000 1.385 340 H HN 0.094 nan 8.280 nan 0.000 0.504 341 N N -0.451 118.252 118.700 0.004 0.000 2.166 341 N HA -0.124 4.616 4.740 0.000 0.000 0.186 341 N C 1.807 177.247 175.510 -0.116 0.000 1.019 341 N CA 1.663 54.685 53.050 -0.047 0.000 0.856 341 N CB -0.666 37.818 38.487 -0.006 0.000 0.993 341 N HN 0.412 nan 8.380 nan 0.000 0.426 342 T N 1.641 116.057 114.554 -0.230 0.000 2.652 342 T HA -0.039 4.311 4.350 0.000 0.000 0.267 342 T C 2.104 176.748 174.700 -0.092 0.000 1.039 342 T CA 0.840 62.813 62.100 -0.212 0.000 1.153 342 T CB -0.334 68.281 68.868 -0.420 0.000 0.863 342 T HN 0.142 nan 8.240 nan 0.000 0.428 343 L N 0.724 121.868 121.223 -0.131 0.000 2.093 343 L HA -0.059 4.281 4.340 0.000 0.000 0.208 343 L C 2.868 179.637 176.870 -0.169 0.000 1.085 343 L CA 0.805 55.592 54.840 -0.089 0.000 0.755 343 L CB -0.510 41.522 42.059 -0.045 0.000 0.904 343 L HN 0.222 nan 8.230 nan 0.000 0.435 344 S N -0.166 115.394 115.700 -0.234 0.000 2.368 344 S HA -0.202 4.268 4.470 0.000 0.000 0.225 344 S C 1.778 176.288 174.600 -0.151 0.000 1.030 344 S CA 1.450 59.520 58.200 -0.216 0.000 0.999 344 S CB -0.363 62.705 63.200 -0.220 0.000 0.844 344 S HN 0.418 nan 8.310 nan 0.000 0.459 345 F N 2.363 122.185 119.950 -0.214 0.000 2.146 345 F HA -0.004 4.524 4.527 0.000 0.000 0.298 345 F C 1.750 177.396 175.800 -0.257 0.000 1.096 345 F CA 1.118 59.003 58.000 -0.192 0.000 1.275 345 F CB -0.441 38.467 39.000 -0.153 0.000 1.008 345 F HN 0.076 nan 8.300 nan 0.000 0.480 346 L N 0.538 121.477 121.223 -0.473 0.000 2.042 346 L HA -0.243 4.097 4.340 0.000 0.000 0.210 346 L C 2.742 179.012 176.870 -1.001 0.000 1.076 346 L CA 1.773 56.175 54.840 -0.729 0.000 0.749 346 L CB -0.890 40.862 42.059 -0.512 0.000 0.893 346 L HN 0.147 nan 8.230 nan 0.000 0.432 347 K N 0.380 120.222 120.400 -0.930 0.000 2.025 347 K HA -0.187 4.133 4.320 0.000 0.000 0.207 347 K C 2.327 178.640 176.600 -0.478 0.000 1.049 347 K CA 1.970 57.767 56.287 -0.818 0.000 0.933 347 K CB -0.110 32.161 32.500 -0.382 0.000 0.714 347 K HN 0.348 nan 8.250 nan 0.000 0.438 348 S N 0.296 115.762 115.700 -0.390 0.000 2.453 348 S HA -0.089 4.381 4.470 0.000 0.000 0.231 348 S C 1.716 176.121 174.600 -0.326 0.000 1.005 348 S CA 1.101 59.136 58.200 -0.276 0.000 0.949 348 S CB -0.203 62.882 63.200 -0.191 0.000 0.774 348 S HN 0.296 nan 8.310 nan 0.000 0.510 349 N N 2.068 120.455 118.700 -0.522 0.000 2.216 349 N HA 0.195 4.935 4.740 0.000 0.000 0.183 349 N C 1.814 177.129 175.510 -0.326 0.000 1.017 349 N CA 1.303 54.059 53.050 -0.489 0.000 0.861 349 N CB -0.679 37.328 38.487 -0.800 0.000 0.986 349 N HN 0.535 nan 8.380 nan 0.000 0.428 350 A N 0.347 122.942 122.820 -0.375 0.000 1.930 350 A HA -0.110 4.210 4.320 0.000 0.000 0.217 350 A C 1.758 179.297 177.584 -0.075 0.000 1.175 350 A CA 1.593 53.499 52.037 -0.218 0.000 0.627 350 A CB -0.457 18.363 19.000 -0.301 0.000 0.815 350 A HN 0.224 nan 8.150 nan 0.000 0.443 351 D N -0.375 119.960 120.400 -0.109 0.000 2.097 351 D HA -0.117 4.523 4.640 0.000 0.000 0.197 351 D C 1.884 178.196 176.300 0.020 0.000 0.984 351 D CA 1.262 55.251 54.000 -0.018 0.000 0.826 351 D CB -0.527 40.241 40.800 -0.052 0.000 0.973 351 D HN 0.327 nan 8.370 nan 0.000 0.460 352 L N 0.621 121.818 121.223 -0.044 0.000 1.989 352 L HA -0.181 4.159 4.340 0.000 0.000 0.211 352 L C 2.508 179.371 176.870 -0.011 0.000 1.071 352 L CA 1.703 56.522 54.840 -0.035 0.000 0.749 352 L CB -0.767 41.249 42.059 -0.072 0.000 0.890 352 L HN 0.179 nan 8.230 nan 0.000 0.431 353 C N -1.327 117.963 119.300 -0.017 0.000 2.436 353 C HA -0.225 4.235 4.460 0.000 0.000 0.277 353 C C 2.776 177.795 174.990 0.050 0.000 1.241 353 C CA 1.003 60.025 59.018 0.007 0.000 1.721 353 C CB -1.178 26.561 27.740 -0.001 0.000 2.043 353 C HN 0.718 nan 8.230 nan 0.000 0.472 354 Y N 1.728 122.019 120.300 -0.014 0.000 2.128 354 Y HA -0.004 4.546 4.550 0.000 0.000 0.284 354 Y C 2.309 178.214 175.900 0.009 0.000 1.154 354 Y CA 2.214 60.322 58.100 0.012 0.000 1.149 354 Y CB -0.861 37.611 38.460 0.019 0.000 0.976 354 Y HN 0.328 nan 8.280 nan 0.000 0.505 355 G N -0.176 108.678 108.800 0.090 0.000 2.421 355 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 355 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 355 G C 1.815 176.669 174.900 -0.076 0.000 1.171 355 G CA 1.118 46.222 45.100 0.006 0.000 0.775 355 G HN 0.626 nan 8.290 nan 0.000 0.543 356 A N 0.550 123.342 122.820 -0.047 0.000 1.877 356 A HA 0.088 4.408 4.320 0.000 0.000 0.216 356 A C 2.460 180.006 177.584 -0.064 0.000 1.186 356 A CA 1.381 53.392 52.037 -0.043 0.000 0.620 356 A CB -0.479 18.507 19.000 -0.022 0.000 0.822 356 A HN 0.344 nan 8.150 nan 0.000 0.443 357 L N -0.843 120.331 121.223 -0.083 0.000 2.093 357 L HA -0.148 4.192 4.340 0.000 0.000 0.208 357 L C 3.060 179.841 176.870 -0.148 0.000 1.085 357 L CA 0.855 55.647 54.840 -0.080 0.000 0.755 357 L CB -0.525 41.504 42.059 -0.051 0.000 0.904 357 L HN 0.443 nan 8.230 nan 0.000 0.435 358 A N 0.257 122.895 122.820 -0.303 0.000 1.933 358 A HA -0.170 4.151 4.320 0.000 0.000 0.218 358 A C 2.447 179.929 177.584 -0.170 0.000 1.175 358 A CA 1.639 53.474 52.037 -0.337 0.000 0.628 358 A CB -0.617 18.028 19.000 -0.592 0.000 0.814 358 A HN 0.393 nan 8.150 nan 0.000 0.444 359 A N -0.768 121.976 122.820 -0.128 0.000 2.172 359 A HA 0.214 4.534 4.320 0.000 0.000 0.216 359 A C 0.889 178.429 177.584 -0.074 0.000 1.154 359 A CA 0.351 52.337 52.037 -0.083 0.000 0.701 359 A CB -0.464 18.499 19.000 -0.062 0.000 0.789 359 A HN 0.465 nan 8.150 nan 0.000 0.465 360 I N 1.331 121.867 120.570 -0.057 0.000 2.297 360 I HA 0.201 4.371 4.170 0.000 0.000 0.291 360 I C -2.462 173.632 176.117 -0.038 0.000 1.033 360 I CA -2.263 59.022 61.300 -0.026 0.000 1.253 360 I CB 1.333 39.361 38.000 0.046 0.000 1.396 360 I HN -0.032 nan 8.210 nan 0.000 0.476 361 P HA 0.060 nan 4.420 nan 0.000 0.263 361 P C 0.857 178.158 177.300 0.002 0.000 1.195 361 P CA 0.690 63.631 63.100 -0.265 0.000 0.762 361 P CB 0.643 31.877 31.700 -0.776 0.000 0.799 362 G N 2.081 110.986 108.800 0.176 0.000 2.238 362 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 362 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 362 G C -0.190 174.943 174.900 0.389 0.000 0.996 362 G CA -0.461 44.904 45.100 0.442 0.000 0.632 362 G HN 0.450 nan 8.290 nan 0.000 0.503 363 L N 0.217 121.569 121.223 0.215 0.000 2.344 363 L HA 0.789 5.129 4.340 0.000 0.000 0.272 363 L C 0.565 177.444 176.870 0.015 0.000 1.035 363 L CA -0.994 53.895 54.840 0.081 0.000 0.807 363 L CB 1.693 43.789 42.059 0.062 0.000 1.237 363 L HN 0.078 nan 8.230 nan 0.000 0.442 364 R N 2.165 122.650 120.500 -0.024 0.000 2.629 364 R HA 0.282 4.622 4.340 0.000 0.000 0.275 364 R C -2.634 173.694 176.300 0.046 0.000 1.719 364 R CA -1.513 54.584 56.100 -0.005 0.000 1.472 364 R CB 1.030 31.328 30.300 -0.004 0.000 1.237 364 R HN 0.323 nan 8.270 nan 0.000 0.589 365 P HA 0.060 nan 4.420 nan 0.000 0.275 365 P C -0.227 177.271 177.300 0.329 0.000 1.227 365 P CA -0.193 62.996 63.100 0.149 0.000 0.781 365 P CB 1.425 33.128 31.700 0.006 0.000 0.906 366 V N 4.495 124.650 119.914 0.402 0.000 2.350 366 V HA 0.285 4.405 4.120 0.000 0.000 0.276 366 V C 1.160 177.461 176.094 0.345 0.000 1.028 366 V CA -0.761 61.757 62.300 0.364 0.000 0.860 366 V CB 0.682 32.709 31.823 0.341 0.000 0.990 366 V HN 0.550 nan 8.190 nan 0.000 0.453 367 R N 6.631 127.225 120.500 0.156 0.000 2.522 367 R HA 0.181 4.521 4.340 0.000 0.000 0.284 367 R C -2.237 174.085 176.300 0.037 0.000 1.032 367 R CA -0.859 55.181 56.100 -0.100 0.000 1.049 367 R CB 0.749 30.699 30.300 -0.583 0.000 0.956 367 R HN 0.504 nan 8.270 nan 0.000 0.422 368 P HA 0.168 nan 4.420 nan 0.000 0.284 368 P C -0.795 176.526 177.300 0.034 0.000 1.258 368 P CA -0.451 62.705 63.100 0.093 0.000 0.824 368 P CB 1.769 33.578 31.700 0.182 0.000 1.038 369 S N -0.484 115.082 115.700 -0.222 0.000 2.603 369 S HA 0.481 4.951 4.470 0.000 0.000 0.232 369 S C 0.548 174.428 174.600 -1.199 0.000 1.016 369 S CA 0.137 58.039 58.200 -0.495 0.000 0.976 369 S CB 0.208 63.252 63.200 -0.260 0.000 0.921 369 S HN 0.883 nan 8.310 nan 0.000 0.516 370 G N -0.047 108.008 108.800 -1.241 0.000 2.430 370 G HA2 0.618 4.578 3.960 0.000 0.000 0.300 370 G HA3 0.618 4.578 3.960 0.000 0.000 0.300 370 G C -0.343 174.313 174.900 -0.407 0.000 1.330 370 G CA 0.112 44.606 45.100 -1.009 0.000 0.813 370 G HN 0.782 nan 8.290 nan 0.000 0.487 371 A N -1.021 121.623 122.820 -0.294 0.000 5.938 371 A HA -0.071 4.249 4.320 0.000 0.000 0.284 371 A C 0.986 178.402 177.584 -0.281 0.000 1.994 371 A CA 2.282 54.056 52.037 -0.438 0.000 0.717 371 A CB -1.255 17.229 19.000 -0.860 0.000 1.191 371 A HN 1.668 nan 8.150 nan 0.000 0.377 372 M N -1.208 118.006 119.600 -0.644 0.000 2.747 372 M HA 0.392 4.872 4.480 0.000 0.000 0.402 372 M C -1.122 174.499 176.300 -1.131 0.000 1.238 372 M CA 0.367 55.191 55.300 -0.794 0.000 0.877 372 M CB 0.504 32.630 32.600 -0.789 0.000 1.424 372 M HN 0.562 nan 8.290 nan 0.000 0.511 373 Y N 0.474 120.692 120.300 -0.137 0.000 2.689 373 Y HA 0.762 5.312 4.550 0.000 0.000 0.333 373 Y C -0.820 175.036 175.900 -0.074 0.000 1.190 373 Y CA -1.839 56.194 58.100 -0.112 0.000 1.063 373 Y CB 1.247 39.597 38.460 -0.184 0.000 1.294 373 Y HN 0.035 nan 8.280 nan 0.000 0.466 374 L N -0.588 120.720 121.223 0.142 0.000 2.415 374 L HA 0.755 5.095 4.340 0.000 0.000 0.256 374 L C -1.291 175.650 176.870 0.119 0.000 1.010 374 L CA -1.451 53.463 54.840 0.124 0.000 0.826 374 L CB 1.776 43.937 42.059 0.169 0.000 1.405 374 L HN 0.490 nan 8.230 nan 0.000 0.410 375 M N 2.017 121.713 119.600 0.160 0.000 2.318 375 M HA 0.632 5.112 4.480 0.000 0.000 0.347 375 M C -0.893 175.663 176.300 0.426 0.000 1.175 375 M CA -0.546 54.913 55.300 0.265 0.000 1.075 375 M CB 1.866 34.598 32.600 0.220 0.000 1.614 375 M HN 0.518 nan 8.290 nan 0.000 0.456 376 V N 1.790 121.932 119.914 0.379 0.000 2.444 376 V HA 0.549 4.669 4.120 0.000 0.000 0.294 376 V C 0.577 176.679 176.094 0.014 0.000 1.022 376 V CA -1.045 61.385 62.300 0.217 0.000 0.850 376 V CB 1.416 33.289 31.823 0.082 0.000 0.992 376 V HN 1.015 nan 8.190 nan 0.000 0.426 377 G N 4.536 113.167 108.800 -0.282 0.000 2.432 377 G HA2 0.598 4.558 3.960 0.000 0.000 0.257 377 G HA3 0.598 4.558 3.960 0.000 0.000 0.257 377 G C -0.518 174.067 174.900 -0.526 0.000 1.238 377 G CA -0.359 44.073 45.100 -1.112 0.000 0.838 377 G HN 0.654 nan 8.290 nan 0.000 0.547 378 I N 1.387 121.643 120.570 -0.522 0.000 2.362 378 I HA 0.167 4.337 4.170 0.000 0.000 0.289 378 I C -0.031 176.050 176.117 -0.059 0.000 0.994 378 I CA -0.481 60.662 61.300 -0.261 0.000 1.158 378 I CB 1.998 39.739 38.000 -0.431 0.000 1.315 378 I HN 0.499 nan 8.210 nan 0.000 0.451 379 E N 6.692 126.976 120.200 0.139 0.000 1.858 379 E HA 0.102 4.452 4.350 0.000 0.000 0.267 379 E C 0.635 177.399 176.600 0.272 0.000 1.215 379 E CA -0.296 56.220 56.400 0.192 0.000 0.952 379 E CB 0.581 30.450 29.700 0.282 0.000 1.058 379 E HN 0.556 nan 8.360 nan 0.000 0.407 380 M N 1.909 121.616 119.600 0.178 0.000 2.213 380 M HA -0.164 4.316 4.480 0.000 0.000 0.263 380 M C 1.999 178.373 176.300 0.125 0.000 1.062 380 M CA 1.294 56.727 55.300 0.222 0.000 1.105 380 M CB -0.710 31.974 32.600 0.141 0.000 1.385 380 M HN 0.461 nan 8.290 nan 0.000 0.417 381 E N -0.252 119.935 120.200 -0.022 0.000 2.160 381 E HA -0.236 4.114 4.350 0.000 0.000 0.195 381 E C 1.349 177.745 176.600 -0.339 0.000 0.991 381 E CA 1.481 57.767 56.400 -0.189 0.000 0.810 381 E CB -0.946 28.583 29.700 -0.284 0.000 0.742 381 E HN 0.547 nan 8.360 nan 0.000 0.466 382 H N -0.867 118.049 119.070 -0.256 0.000 2.547 382 H HA 0.136 4.692 4.556 0.000 0.000 0.266 382 H C -0.110 174.682 175.328 -0.893 0.000 0.988 382 H CA 0.376 56.008 56.048 -0.693 0.000 1.147 382 H CB -0.078 29.100 29.762 -0.973 0.000 1.365 382 H HN 0.121 nan 8.280 nan 0.000 0.589 383 F N 1.265 121.232 119.950 0.029 0.000 2.523 383 F HA 0.264 4.791 4.527 0.000 0.000 0.322 383 F C -1.663 174.090 175.800 -0.077 0.000 1.361 383 F CA -2.446 55.565 58.000 0.019 0.000 1.151 383 F CB 1.355 40.536 39.000 0.301 0.000 1.391 383 F HN -0.075 nan 8.300 nan 0.000 0.566 384 P HA -0.230 nan 4.420 nan 0.000 0.216 384 P C 1.343 178.599 177.300 -0.073 0.000 1.150 384 P CA 1.595 64.680 63.100 -0.026 0.000 0.837 384 P CB 0.185 31.845 31.700 -0.066 0.000 0.786 385 E N -0.429 119.638 120.200 -0.222 0.000 2.401 385 E HA -0.132 4.218 4.350 0.000 0.000 0.199 385 E C -0.160 176.353 176.600 -0.144 0.000 1.023 385 E CA 0.632 56.876 56.400 -0.260 0.000 0.859 385 E CB -0.550 28.944 29.700 -0.343 0.000 0.780 385 E HN 0.210 nan 8.360 nan 0.000 0.523 386 F N 0.919 120.950 119.950 0.134 0.000 2.469 386 F HA 0.354 4.881 4.527 0.000 0.000 0.332 386 F C 1.426 177.300 175.800 0.122 0.000 1.103 386 F CA -1.716 56.363 58.000 0.131 0.000 0.979 386 F CB 1.621 40.738 39.000 0.195 0.000 1.137 386 F HN -0.180 nan 8.300 nan 0.000 0.463 387 E N 0.849 121.221 120.200 0.285 0.000 2.216 387 E HA -0.007 4.343 4.350 0.000 0.000 0.192 387 E C -0.314 176.380 176.600 0.156 0.000 0.973 387 E CA 0.570 57.074 56.400 0.172 0.000 0.851 387 E CB 0.351 30.123 29.700 0.120 0.000 0.804 387 E HN 0.845 nan 8.360 nan 0.000 0.477 388 N N -1.141 117.662 118.700 0.171 0.000 3.277 388 N HA -0.054 4.686 4.740 0.000 0.000 0.278 388 N C -0.024 175.554 175.510 0.114 0.000 1.544 388 N CA -0.091 53.032 53.050 0.122 0.000 0.869 388 N CB 0.206 38.742 38.487 0.082 0.000 1.584 388 N HN -0.185 nan 8.380 nan 0.000 0.564 389 D N -0.436 120.005 120.400 0.068 0.000 2.178 389 D HA -0.120 4.520 4.640 0.000 0.000 0.201 389 D C 1.362 177.702 176.300 0.066 0.000 0.980 389 D CA 1.029 55.054 54.000 0.041 0.000 0.842 389 D CB -0.381 40.442 40.800 0.037 0.000 0.948 389 D HN 0.236 nan 8.370 nan 0.000 0.472 390 V N 1.298 121.242 119.914 0.050 0.000 2.307 390 V HA -0.223 3.897 4.120 0.000 0.000 0.245 390 V C 2.562 178.658 176.094 0.002 0.000 1.045 390 V CA 1.878 64.195 62.300 0.029 0.000 1.024 390 V CB -0.588 31.247 31.823 0.021 0.000 0.651 390 V HN 0.164 nan 8.190 nan 0.000 0.449 391 E N -0.575 119.630 120.200 0.008 0.000 2.051 391 E HA -0.237 4.113 4.350 0.000 0.000 0.192 391 E C 2.047 178.475 176.600 -0.287 0.000 0.991 391 E CA 1.600 57.968 56.400 -0.053 0.000 0.799 391 E CB -0.264 29.478 29.700 0.069 0.000 0.748 391 E HN 0.600 nan 8.360 nan 0.000 0.449 392 F N 1.867 121.523 119.950 -0.490 0.000 2.065 392 F HA -0.295 4.232 4.527 0.000 0.000 0.298 392 F C 2.738 178.240 175.800 -0.497 0.000 1.112 392 F CA 2.328 59.889 58.000 -0.732 0.000 1.212 392 F CB -0.506 38.264 39.000 -0.382 0.000 0.975 392 F HN 0.033 nan 8.300 nan 0.000 0.476 393 T N -2.487 112.068 114.554 0.002 0.000 2.867 393 T HA -0.160 4.190 4.350 0.000 0.000 0.268 393 T C 1.674 176.279 174.700 -0.159 0.000 1.057 393 T CA 1.525 63.598 62.100 -0.045 0.000 1.136 393 T CB -0.613 68.300 68.868 0.075 0.000 0.874 393 T HN 0.474 nan 8.240 nan 0.000 0.466 394 E N 0.563 120.669 120.200 -0.156 0.000 2.072 394 E HA -0.044 4.306 4.350 0.000 0.000 0.191 394 E C 2.744 179.225 176.600 -0.198 0.000 0.985 394 E CA 0.542 56.855 56.400 -0.145 0.000 0.801 394 E CB -0.027 29.617 29.700 -0.093 0.000 0.750 394 E HN 0.273 nan 8.360 nan 0.000 0.452 395 R N 0.559 120.888 120.500 -0.284 0.000 2.081 395 R HA -0.123 4.217 4.340 0.000 0.000 0.235 395 R C 2.429 178.521 176.300 -0.346 0.000 1.131 395 R CA 0.645 56.620 56.100 -0.209 0.000 0.960 395 R CB -0.677 29.503 30.300 -0.200 0.000 0.856 395 R HN 0.181 nan 8.270 nan 0.000 0.436 396 L N 0.804 121.501 121.223 -0.875 0.000 2.079 396 L HA -0.140 4.200 4.340 0.000 0.000 0.210 396 L C 2.200 178.782 176.870 -0.481 0.000 1.081 396 L CA 1.461 55.588 54.840 -1.189 0.000 0.752 396 L CB -0.412 40.938 42.059 -1.182 0.000 0.896 396 L HN -0.132 nan 8.230 nan 0.000 0.433 397 V N -0.244 119.492 119.914 -0.297 0.000 2.307 397 V HA -0.258 3.862 4.120 0.000 0.000 0.245 397 V C 2.757 178.781 176.094 -0.118 0.000 1.045 397 V CA 1.577 63.777 62.300 -0.166 0.000 1.024 397 V CB -1.231 30.500 31.823 -0.153 0.000 0.651 397 V HN 0.589 nan 8.190 nan 0.000 0.449 398 A N -0.543 122.216 122.820 -0.102 0.000 1.933 398 A HA -0.235 4.085 4.320 0.000 0.000 0.218 398 A C 2.162 179.750 177.584 0.007 0.000 1.175 398 A CA 2.055 54.071 52.037 -0.035 0.000 0.628 398 A CB -0.319 18.675 19.000 -0.010 0.000 0.814 398 A HN 0.673 nan 8.150 nan 0.000 0.444 399 E N -1.751 118.464 120.200 0.025 0.000 2.201 399 E HA -0.002 4.348 4.350 0.000 0.000 0.193 399 E C 1.460 178.096 176.600 0.060 0.000 0.957 399 E CA 0.570 57.032 56.400 0.104 0.000 0.858 399 E CB 0.086 29.961 29.700 0.291 0.000 0.816 399 E HN 0.458 nan 8.360 nan 0.000 0.475 400 Q N -0.208 119.582 119.800 -0.015 0.000 2.214 400 Q HA 0.187 4.527 4.340 0.000 0.000 0.229 400 Q C -0.010 175.966 176.000 -0.039 0.000 0.835 400 Q CA 0.089 55.880 55.803 -0.020 0.000 0.953 400 Q CB 1.470 30.179 28.738 -0.048 0.000 1.131 400 Q HN 0.011 nan 8.270 nan 0.000 0.501 401 S N 0.225 115.892 115.700 -0.055 0.000 3.559 401 S HA -0.117 4.353 4.470 0.000 0.000 0.369 401 S C -0.064 174.520 174.600 -0.027 0.000 0.987 401 S CA 0.421 58.597 58.200 -0.040 0.000 1.187 401 S CB -1.500 61.690 63.200 -0.017 0.000 0.914 401 S HN 0.163 nan 8.310 nan 0.000 0.480 402 V N 1.863 121.746 119.914 -0.051 0.000 2.378 402 V HA 0.320 4.440 4.120 0.000 0.000 0.288 402 V C 0.279 176.392 176.094 0.032 0.000 1.016 402 V CA -0.588 61.702 62.300 -0.015 0.000 0.840 402 V CB 1.616 33.410 31.823 -0.048 0.000 0.994 402 V HN 0.611 nan 8.190 nan 0.000 0.431 403 H N 4.248 123.297 119.070 -0.035 0.000 2.640 403 H HA 0.407 4.963 4.556 0.000 0.000 0.297 403 H C -0.839 174.495 175.328 0.010 0.000 1.073 403 H CA -0.505 55.530 56.048 -0.022 0.000 1.305 403 H CB 0.877 30.641 29.762 0.002 0.000 1.404 403 H HN 0.708 nan 8.280 nan 0.000 0.459 404 C N 4.945 124.214 119.300 -0.053 0.000 2.399 404 C HA 0.268 4.728 4.460 0.000 0.000 0.348 404 C C -0.051 174.805 174.990 -0.223 0.000 1.183 404 C CA -0.903 58.050 59.018 -0.109 0.000 2.023 404 C CB 1.074 28.820 27.740 0.011 0.000 2.361 404 C HN 0.687 nan 8.230 nan 0.000 0.521 405 L N 5.451 126.584 121.223 -0.149 0.000 2.265 405 L HA 0.430 4.770 4.340 0.000 0.000 0.288 405 L C -2.071 174.803 176.870 0.006 0.000 1.058 405 L CA -1.460 53.311 54.840 -0.116 0.000 0.809 405 L CB 0.823 42.856 42.059 -0.043 0.000 1.179 405 L HN 0.466 nan 8.230 nan 0.000 0.429 406 P HA 0.064 nan 4.420 nan 0.000 0.271 406 P C -0.226 177.102 177.300 0.046 0.000 1.220 406 P CA -0.193 62.930 63.100 0.039 0.000 0.768 406 P CB 1.145 32.860 31.700 0.024 0.000 0.848 407 A N 3.277 126.199 122.820 0.169 0.000 2.239 407 A HA -0.052 4.268 4.320 0.000 0.000 0.209 407 A C 1.898 179.593 177.584 0.185 0.000 1.171 407 A CA 1.075 53.286 52.037 0.290 0.000 0.768 407 A CB -1.261 17.986 19.000 0.411 0.000 0.790 407 A HN 0.494 nan 8.150 nan 0.000 0.478 408 T N -0.767 113.838 114.554 0.085 0.000 2.849 408 T HA -0.195 4.155 4.350 0.000 0.000 0.270 408 T C 1.708 176.361 174.700 -0.077 0.000 1.066 408 T CA 1.626 63.741 62.100 0.025 0.000 1.130 408 T CB -0.668 68.207 68.868 0.012 0.000 0.864 408 T HN 0.654 nan 8.240 nan 0.000 0.481 409 C N 0.554 119.717 119.300 -0.228 0.000 2.432 409 C HA 0.035 4.495 4.460 0.000 0.000 0.282 409 C C 1.577 176.209 174.990 -0.596 0.000 1.388 409 C CA 0.126 58.856 59.018 -0.479 0.000 1.777 409 C CB -1.419 25.871 27.740 -0.750 0.000 1.882 409 C HN 0.523 nan 8.230 nan 0.000 0.520 410 F N 0.492 120.415 119.950 -0.045 0.000 2.647 410 F HA 0.217 4.744 4.527 0.000 0.000 0.300 410 F C 0.787 176.581 175.800 -0.011 0.000 1.106 410 F CA -0.148 57.812 58.000 -0.067 0.000 1.313 410 F CB -0.539 38.392 39.000 -0.113 0.000 1.007 410 F HN 0.043 nan 8.300 nan 0.000 0.536 411 E N -0.718 119.552 120.200 0.116 0.000 2.553 411 E HA -0.300 4.050 4.350 0.000 0.000 0.264 411 E C -1.014 175.714 176.600 0.213 0.000 1.068 411 E CA 0.533 57.004 56.400 0.118 0.000 0.774 411 E CB -2.350 27.406 29.700 0.093 0.000 1.349 411 E HN 0.596 nan 8.360 nan 0.000 0.404 412 Y N -0.617 119.722 120.300 0.065 0.000 2.563 412 Y HA 0.310 4.860 4.550 0.000 0.000 0.351 412 Y C -2.482 173.510 175.900 0.153 0.000 1.087 412 Y CA -2.090 56.054 58.100 0.075 0.000 1.272 412 Y CB 1.285 39.741 38.460 -0.008 0.000 1.095 412 Y HN -0.153 nan 8.280 nan 0.000 0.620 413 P HA 0.081 nan 4.420 nan 0.000 0.269 413 P C -0.307 177.104 177.300 0.185 0.000 1.217 413 P CA 0.617 63.767 63.100 0.082 0.000 0.783 413 P CB 0.545 32.256 31.700 0.019 0.000 0.898 414 N N -1.899 116.894 118.700 0.155 0.000 2.782 414 N HA -0.192 4.548 4.740 0.000 0.000 0.251 414 N C -0.713 174.829 175.510 0.054 0.000 1.101 414 N CA 1.190 54.293 53.050 0.088 0.000 0.764 414 N CB -2.033 36.489 38.487 0.058 0.000 1.122 414 N HN 0.303 nan 8.380 nan 0.000 0.561 415 F N 0.170 120.178 119.950 0.097 0.000 2.611 415 F HA 0.722 5.249 4.527 0.000 0.000 0.324 415 F C 0.680 176.527 175.800 0.079 0.000 1.061 415 F CA -1.089 56.996 58.000 0.142 0.000 0.954 415 F CB 1.534 40.737 39.000 0.339 0.000 1.301 415 F HN -0.023 nan 8.300 nan 0.000 0.482 416 I N -0.595 120.119 120.570 0.240 0.000 2.828 416 I HA 0.658 4.828 4.170 0.000 0.000 0.302 416 I C -1.259 174.972 176.117 0.192 0.000 1.101 416 I CA -1.024 60.376 61.300 0.167 0.000 1.031 416 I CB 2.442 40.476 38.000 0.057 0.000 1.231 416 I HN 0.546 nan 8.210 nan 0.000 0.427 417 R N 3.318 123.918 120.500 0.167 0.000 2.460 417 R HA 0.792 5.132 4.340 0.000 0.000 0.303 417 R C -1.753 174.617 176.300 0.117 0.000 0.968 417 R CA -0.547 55.628 56.100 0.126 0.000 0.889 417 R CB 2.031 32.398 30.300 0.111 0.000 1.123 417 R HN 0.683 nan 8.270 nan 0.000 0.455 418 V N 5.036 125.024 119.914 0.123 0.000 2.656 418 V HA 0.285 4.405 4.120 0.000 0.000 0.307 418 V C -0.067 176.117 176.094 0.150 0.000 1.051 418 V CA -0.912 61.455 62.300 0.112 0.000 0.893 418 V CB 1.876 33.747 31.823 0.080 0.000 0.999 418 V HN 0.651 nan 8.190 nan 0.000 0.426 419 V N 3.671 123.671 119.914 0.143 0.000 2.732 419 V HA 0.528 4.648 4.120 0.000 0.000 0.297 419 V C 0.551 176.643 176.094 -0.002 0.000 1.060 419 V CA -0.061 62.292 62.300 0.088 0.000 1.038 419 V CB 1.114 33.008 31.823 0.120 0.000 1.003 419 V HN 0.874 nan 8.190 nan 0.000 0.481 420 I N 0.557 121.065 120.570 -0.103 0.000 3.816 420 I HA 0.318 4.488 4.170 0.000 0.000 0.334 420 I C 1.066 177.105 176.117 -0.129 0.000 1.551 420 I CA 0.364 61.579 61.300 -0.142 0.000 1.153 420 I CB 0.040 37.915 38.000 -0.208 0.000 1.197 420 I HN 0.768 nan 8.210 nan 0.000 0.439 421 T N -1.668 112.897 114.554 0.017 0.000 3.054 421 T HA 0.265 4.615 4.350 0.000 0.000 0.255 421 T C 0.741 175.633 174.700 0.320 0.000 1.035 421 T CA 0.158 62.386 62.100 0.213 0.000 0.941 421 T CB -0.442 68.505 68.868 0.131 0.000 1.026 421 T HN 0.243 nan 8.240 nan 0.000 0.533 422 V N -0.184 119.847 119.914 0.196 0.000 2.924 422 V HA 0.457 4.577 4.120 0.000 0.000 0.305 422 V C -2.714 173.461 176.094 0.134 0.000 1.073 422 V CA -2.557 59.785 62.300 0.070 0.000 1.098 422 V CB -0.078 31.658 31.823 -0.145 0.000 1.000 422 V HN -0.021 nan 8.190 nan 0.000 0.484 423 P HA 0.064 nan 4.420 nan 0.000 0.265 423 P C 0.655 177.990 177.300 0.057 0.000 1.187 423 P CA 0.268 63.412 63.100 0.073 0.000 0.766 423 P CB 0.346 32.014 31.700 -0.053 0.000 0.820 424 E N 1.470 121.743 120.200 0.121 0.000 2.153 424 E HA -0.145 4.205 4.350 0.000 0.000 0.194 424 E C 1.618 178.210 176.600 -0.015 0.000 0.988 424 E CA 1.448 57.864 56.400 0.027 0.000 0.811 424 E CB -0.293 29.424 29.700 0.030 0.000 0.746 424 E HN 0.387 nan 8.360 nan 0.000 0.466 425 V N -1.380 118.526 119.914 -0.013 0.000 2.515 425 V HA -0.201 3.919 4.120 0.000 0.000 0.250 425 V C 2.148 178.212 176.094 -0.050 0.000 1.058 425 V CA 1.391 63.674 62.300 -0.028 0.000 1.064 425 V CB -0.530 31.279 31.823 -0.023 0.000 0.675 425 V HN 0.161 nan 8.190 nan 0.000 0.461 426 M N -0.752 118.799 119.600 -0.081 0.000 2.254 426 M HA -0.009 4.471 4.480 0.000 0.000 0.265 426 M C 2.218 178.462 176.300 -0.094 0.000 1.066 426 M CA 2.163 57.391 55.300 -0.120 0.000 1.123 426 M CB -0.287 32.169 32.600 -0.240 0.000 1.388 426 M HN 0.454 nan 8.290 nan 0.000 0.425 427 M N 0.634 120.187 119.600 -0.078 0.000 2.132 427 M HA -0.150 4.330 4.480 0.000 0.000 0.263 427 M C 1.795 178.070 176.300 -0.042 0.000 1.065 427 M CA 1.664 56.929 55.300 -0.059 0.000 1.122 427 M CB -0.469 32.091 32.600 -0.067 0.000 1.365 427 M HN 0.200 nan 8.290 nan 0.000 0.411 428 L N 0.239 121.439 121.223 -0.039 0.000 1.976 428 L HA -0.159 4.181 4.340 0.000 0.000 0.209 428 L C 2.253 179.111 176.870 -0.021 0.000 1.071 428 L CA 2.478 57.302 54.840 -0.027 0.000 0.746 428 L CB -1.351 40.694 42.059 -0.024 0.000 0.890 428 L HN 0.491 nan 8.230 nan 0.000 0.432 429 E N -0.042 120.144 120.200 -0.025 0.000 2.097 429 E HA -0.241 4.109 4.350 0.000 0.000 0.196 429 E C 2.024 178.616 176.600 -0.013 0.000 1.000 429 E CA 1.908 58.297 56.400 -0.019 0.000 0.804 429 E CB -0.533 29.152 29.700 -0.026 0.000 0.740 429 E HN 0.572 nan 8.360 nan 0.000 0.454 430 A N -0.113 122.694 122.820 -0.021 0.000 1.858 430 A HA -0.210 4.110 4.320 0.000 0.000 0.216 430 A C 2.643 180.229 177.584 0.003 0.000 1.190 430 A CA 1.620 53.650 52.037 -0.013 0.000 0.617 430 A CB -1.093 17.895 19.000 -0.019 0.000 0.827 430 A HN 0.527 nan 8.150 nan 0.000 0.443 431 C N -0.981 118.321 119.300 0.003 0.000 2.425 431 C HA -0.047 4.413 4.460 0.000 0.000 0.277 431 C C 3.316 178.321 174.990 0.025 0.000 1.280 431 C CA 1.261 60.288 59.018 0.015 0.000 1.744 431 C CB -1.193 26.548 27.740 0.002 0.000 1.989 431 C HN 0.716 nan 8.230 nan 0.000 0.491 432 S N 0.474 116.183 115.700 0.016 0.000 2.348 432 S HA -0.177 4.293 4.470 0.000 0.000 0.221 432 S C 2.102 176.726 174.600 0.040 0.000 1.033 432 S CA 1.345 59.558 58.200 0.021 0.000 1.010 432 S CB -0.311 62.895 63.200 0.010 0.000 0.891 432 S HN 0.619 nan 8.310 nan 0.000 0.442 433 R N 0.208 120.729 120.500 0.036 0.000 2.091 433 R HA -0.037 4.303 4.340 0.000 0.000 0.238 433 R C 2.348 178.703 176.300 0.092 0.000 1.136 433 R CA 1.887 58.018 56.100 0.051 0.000 0.959 433 R CB -0.603 29.711 30.300 0.022 0.000 0.856 433 R HN 0.498 nan 8.270 nan 0.000 0.437 434 I N 0.712 121.330 120.570 0.080 0.000 2.286 434 I HA -0.292 3.878 4.170 0.000 0.000 0.248 434 I C 2.909 179.149 176.117 0.206 0.000 1.115 434 I CA 1.053 62.435 61.300 0.136 0.000 1.392 434 I CB -0.349 37.714 38.000 0.106 0.000 1.065 434 I HN 0.252 nan 8.210 nan 0.000 0.418 435 Q N 1.475 121.355 119.800 0.134 0.000 2.084 435 Q HA -0.253 4.088 4.340 0.000 0.000 0.202 435 Q C 1.893 177.968 176.000 0.125 0.000 0.978 435 Q CA 1.911 57.782 55.803 0.115 0.000 0.844 435 Q CB -0.057 28.713 28.738 0.054 0.000 0.898 435 Q HN 0.573 nan 8.270 nan 0.000 0.426 436 E N -0.458 119.814 120.200 0.119 0.000 2.051 436 E HA -0.161 4.189 4.350 0.000 0.000 0.192 436 E C 1.841 178.532 176.600 0.152 0.000 0.991 436 E CA 1.132 57.594 56.400 0.103 0.000 0.799 436 E CB -0.340 29.411 29.700 0.085 0.000 0.748 436 E HN 0.302 nan 8.360 nan 0.000 0.449 437 F N 1.331 121.324 119.950 0.071 0.000 2.065 437 F HA -0.315 4.212 4.527 0.000 0.000 0.298 437 F C 2.217 178.160 175.800 0.238 0.000 1.112 437 F CA 1.523 59.599 58.000 0.126 0.000 1.212 437 F CB -0.487 38.533 39.000 0.035 0.000 0.975 437 F HN 0.051 nan 8.300 nan 0.000 0.476 438 C N 0.485 119.967 119.300 0.302 0.000 2.429 438 C HA -0.153 4.307 4.460 0.000 0.000 0.277 438 C C 2.788 177.977 174.990 0.332 0.000 1.262 438 C CA 1.211 60.485 59.018 0.426 0.000 1.733 438 C CB -1.108 26.953 27.740 0.533 0.000 2.010 438 C HN 0.575 nan 8.230 nan 0.000 0.483 439 E N 1.063 121.348 120.200 0.142 0.000 2.077 439 E HA -0.221 4.129 4.350 0.000 0.000 0.193 439 E C 1.952 178.533 176.600 -0.031 0.000 0.989 439 E CA 1.531 57.947 56.400 0.028 0.000 0.800 439 E CB -0.343 29.352 29.700 -0.008 0.000 0.746 439 E HN 0.686 nan 8.360 nan 0.000 0.452 440 Q N -1.265 118.473 119.800 -0.104 0.000 2.435 440 Q HA -0.060 4.280 4.340 0.000 0.000 0.207 440 Q C 1.224 176.915 176.000 -0.516 0.000 0.956 440 Q CA 0.680 56.307 55.803 -0.293 0.000 0.917 440 Q CB 0.176 28.706 28.738 -0.348 0.000 0.997 440 Q HN 0.397 nan 8.270 nan 0.000 0.497 441 H N -2.308 116.668 119.070 -0.156 0.000 3.058 441 H HA 0.069 4.625 4.556 0.000 0.000 0.266 441 H C -0.626 174.557 175.328 -0.240 0.000 1.135 441 H CA -0.277 55.655 56.048 -0.194 0.000 1.174 441 H CB 0.430 30.065 29.762 -0.212 0.000 1.581 441 H HN 0.152 nan 8.280 nan 0.000 0.553 442 Y N 2.946 123.101 120.300 -0.242 0.000 2.425 442 Y HA 0.125 4.675 4.550 0.000 0.000 0.331 442 Y C -0.188 175.325 175.900 -0.645 0.000 1.157 442 Y CA 0.193 57.995 58.100 -0.495 0.000 1.372 442 Y CB 0.281 38.557 38.460 -0.306 0.000 1.253 442 Y HN 0.092 nan 8.280 nan 0.000 0.536 443 H N 4.611 123.292 119.070 -0.647 0.000 2.679 443 H HA 0.315 4.871 4.556 0.000 0.000 0.360 443 H C -0.330 174.712 175.328 -0.476 0.000 1.105 443 H CA -1.019 54.797 56.048 -0.386 0.000 1.196 443 H CB 1.204 30.816 29.762 -0.249 0.000 1.636 443 H HN 0.746 nan 8.280 nan 0.000 0.531 444 C N 0.000 119.276 119.300 -0.040 0.000 2.653 444 C HA 0.000 4.460 4.460 0.000 0.000 0.325 444 C CA 0.000 59.060 59.018 0.070 0.000 1.963 444 C CB 0.000 27.815 27.740 0.125 0.000 2.134 444 C HN 0.000 nan 8.230 nan 0.000 0.568