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 3lxw_1_B DATA FIRST_RESID 27 DATA SEQUENCE TRRLILVGRT GAGKSATGNS ILGQRRFXXX XXXXXXTRAC TTGSRRWXXX DATA SEQUENCE HVEVVDTPDI FSSQVSKTDP GCEERGHCYL LSAPGPHALL LVTQLGRFTA DATA SEQUENCE QDQQAVRQVR DMFGEDVLKW MVIVFTRKXX XXXXXLHDYV SNTENRALRE DATA SEQUENCE LVAECGGRVC AFDNRATGRE QEAQVEQLLG MVEGLVLEHK GAHYSNEVYE DATA SEQUENCE LAQVLRWAGP EERLRRVAER VAARV 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 27 T HA 0.000 nan 4.350 nan 0.000 0.228 27 T C 0.000 174.646 174.700 -0.090 0.000 1.109 27 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 27 T CB 0.000 68.888 68.868 0.033 0.000 0.612 28 R N 2.320 122.775 120.500 -0.074 0.000 2.439 28 R HA 0.510 4.850 4.340 0.000 0.000 0.310 28 R C -0.545 175.819 176.300 0.107 0.000 0.955 28 R CA -0.654 55.381 56.100 -0.108 0.000 0.853 28 R CB 1.910 32.132 30.300 -0.130 0.000 1.171 28 R HN 0.534 nan 8.270 nan 0.000 0.449 29 R N 3.276 123.971 120.500 0.325 0.000 2.294 29 R HA 0.549 4.889 4.340 0.000 0.000 0.319 29 R C -0.291 176.073 176.300 0.108 0.000 0.984 29 R CA -0.534 55.657 56.100 0.150 0.000 0.861 29 R CB 1.305 31.636 30.300 0.051 0.000 1.104 29 R HN 0.331 nan 8.270 nan 0.000 0.451 30 L N 4.507 125.760 121.223 0.049 0.000 2.362 30 L HA 0.626 4.966 4.340 0.000 0.000 0.271 30 L C -0.450 176.403 176.870 -0.029 0.000 1.002 30 L CA -0.919 53.928 54.840 0.011 0.000 0.818 30 L CB 2.023 44.090 42.059 0.013 0.000 1.298 30 L HN 0.473 nan 8.230 nan 0.000 0.420 31 I N 3.098 123.624 120.570 -0.073 0.000 2.465 31 I HA 0.376 4.546 4.170 0.000 0.000 0.291 31 I C -0.660 175.386 176.117 -0.119 0.000 1.014 31 I CA -0.543 60.705 61.300 -0.086 0.000 1.093 31 I CB 2.068 40.019 38.000 -0.081 0.000 1.267 31 I HN 0.351 nan 8.210 nan 0.000 0.431 32 L N 7.163 128.310 121.223 -0.125 0.000 2.265 32 L HA 0.578 4.918 4.340 0.000 0.000 0.288 32 L C -0.021 176.777 176.870 -0.120 0.000 1.058 32 L CA -0.567 54.181 54.840 -0.153 0.000 0.809 32 L CB 1.097 43.040 42.059 -0.192 0.000 1.179 32 L HN 0.447 nan 8.230 nan 0.000 0.429 33 V N 0.219 120.002 119.914 -0.218 0.000 3.141 33 V HA 1.119 5.239 4.120 0.000 0.000 0.312 33 V C 0.006 175.847 176.094 -0.421 0.000 1.157 33 V CA -0.099 61.941 62.300 -0.434 0.000 1.041 33 V CB 1.578 32.953 31.823 -0.745 0.000 1.071 33 V HN 0.962 nan 8.190 nan 0.000 0.441 34 G N 1.593 110.057 108.800 -0.561 0.000 2.353 34 G HA2 0.239 4.199 3.960 0.000 0.000 0.424 34 G HA3 0.239 4.199 3.960 0.000 0.000 0.424 34 G C -0.648 174.215 174.900 -0.062 0.000 1.320 34 G CA -0.500 44.433 45.100 -0.278 0.000 0.995 34 G HN 1.582 nan 8.290 nan 0.000 0.580 35 R N -0.904 119.561 120.500 -0.059 0.000 2.774 35 R HA 0.538 4.878 4.340 0.000 0.000 0.269 35 R C 0.110 176.418 176.300 0.014 0.000 1.068 35 R CA 0.332 56.430 56.100 -0.002 0.000 1.180 35 R CB -0.165 30.099 30.300 -0.060 0.000 1.077 35 R HN 0.430 nan 8.270 nan 0.000 0.513 36 T N 0.924 115.492 114.554 0.022 0.000 2.888 36 T HA 0.283 4.633 4.350 0.000 0.000 0.301 36 T C 1.212 175.911 174.700 -0.002 0.000 1.001 36 T CA 0.791 62.899 62.100 0.013 0.000 1.147 36 T CB 0.808 69.682 68.868 0.010 0.000 0.931 36 T HN 0.877 nan 8.240 nan 0.000 0.541 37 G N 1.922 110.721 108.800 -0.001 0.000 2.157 37 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 37 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 37 G C 1.057 175.954 174.900 -0.005 0.000 0.979 37 G CA 0.213 45.313 45.100 0.000 0.000 0.650 37 G HN 1.023 nan 8.290 nan 0.000 0.529 38 A N -0.296 122.513 122.820 -0.019 0.000 1.969 38 A HA 0.490 4.810 4.320 0.000 0.000 0.218 38 A C 2.542 180.117 177.584 -0.015 0.000 1.169 38 A CA 2.456 54.477 52.037 -0.027 0.000 0.635 38 A CB -0.335 18.629 19.000 -0.060 0.000 0.810 38 A HN 2.492 nan 8.150 nan 0.000 0.445 39 G N -1.425 107.366 108.800 -0.015 0.000 2.157 39 G HA2 -0.130 3.830 3.960 0.000 0.000 0.114 39 G HA3 -0.130 3.830 3.960 0.000 0.000 0.114 39 G C 0.646 175.527 174.900 -0.031 0.000 1.041 39 G CA 0.431 45.528 45.100 -0.005 0.000 0.714 39 G HN 0.381 nan 8.290 nan 0.000 0.492 40 K N 0.504 120.873 120.400 -0.051 0.000 1.985 40 K HA -0.056 4.264 4.320 0.000 0.000 0.210 40 K C 2.601 179.153 176.600 -0.081 0.000 1.047 40 K CA 1.761 57.992 56.287 -0.092 0.000 0.932 40 K CB -0.275 32.166 32.500 -0.098 0.000 0.716 40 K HN 0.286 nan 8.250 nan 0.000 0.439 41 S N 1.046 116.724 115.700 -0.036 0.000 2.370 41 S HA -0.174 4.296 4.470 0.000 0.000 0.226 41 S C 2.165 176.865 174.600 0.167 0.000 1.033 41 S CA 1.380 59.619 58.200 0.065 0.000 1.011 41 S CB -0.280 62.982 63.200 0.103 0.000 0.852 41 S HN 0.451 nan 8.310 nan 0.000 0.457 42 A N 1.185 124.063 122.820 0.098 0.000 1.930 42 A HA -0.071 4.249 4.320 0.000 0.000 0.217 42 A C 2.307 179.957 177.584 0.110 0.000 1.175 42 A CA 1.841 53.941 52.037 0.107 0.000 0.627 42 A CB -1.179 17.870 19.000 0.082 0.000 0.815 42 A HN 0.476 nan 8.150 nan 0.000 0.443 43 T N -0.211 114.365 114.554 0.036 0.000 2.788 43 T HA -0.038 4.312 4.350 0.000 0.000 0.268 43 T C 1.954 176.658 174.700 0.007 0.000 1.044 43 T CA 1.386 63.443 62.100 -0.072 0.000 1.139 43 T CB -0.540 68.164 68.868 -0.273 0.000 0.867 43 T HN 0.568 nan 8.240 nan 0.000 0.454 44 G N 1.872 110.741 108.800 0.114 0.000 2.402 44 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 44 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 44 G C 1.660 176.759 174.900 0.333 0.000 1.162 44 G CA 0.579 45.880 45.100 0.334 0.000 0.777 44 G HN 0.376 nan 8.290 nan 0.000 0.539 45 N N 0.971 119.835 118.700 0.274 0.000 2.120 45 N HA -0.071 4.669 4.740 0.000 0.000 0.188 45 N C 2.547 178.122 175.510 0.108 0.000 1.024 45 N CA 1.263 54.380 53.050 0.112 0.000 0.852 45 N CB -0.460 38.083 38.487 0.094 0.000 1.003 45 N HN 0.206 nan 8.380 nan 0.000 0.424 46 S N 0.886 116.685 115.700 0.165 0.000 2.359 46 S HA -0.040 4.430 4.470 0.000 0.000 0.224 46 S C 2.053 176.784 174.600 0.219 0.000 1.035 46 S CA 0.845 59.176 58.200 0.217 0.000 1.018 46 S CB -0.266 63.174 63.200 0.399 0.000 0.876 46 S HN 0.283 nan 8.310 nan 0.000 0.448 47 I N 1.177 121.883 120.570 0.227 0.000 2.315 47 I HA -0.139 4.031 4.170 0.000 0.000 0.248 47 I C 1.853 178.038 176.117 0.113 0.000 1.117 47 I CA 1.065 62.477 61.300 0.186 0.000 1.404 47 I CB -0.310 37.778 38.000 0.147 0.000 1.071 47 I HN 0.217 nan 8.210 nan 0.000 0.419 48 L N 0.370 121.644 121.223 0.085 0.000 2.395 48 L HA 0.109 4.449 4.340 0.000 0.000 0.218 48 L C 1.605 178.480 176.870 0.008 0.000 1.130 48 L CA 0.632 55.486 54.840 0.024 0.000 0.826 48 L CB -0.738 41.290 42.059 -0.051 0.000 0.941 48 L HN 0.507 nan 8.230 nan 0.000 0.451 49 G N 0.908 109.724 108.800 0.027 0.000 2.249 49 G HA2 -0.281 3.679 3.960 0.000 0.000 0.273 49 G HA3 -0.281 3.679 3.960 0.000 0.000 0.273 49 G C -0.034 174.858 174.900 -0.013 0.000 1.036 49 G CA 0.280 45.389 45.100 0.015 0.000 0.824 49 G HN 0.498 nan 8.290 nan 0.000 0.504 50 Q N -1.678 118.100 119.800 -0.037 0.000 2.379 50 Q HA 0.491 4.831 4.340 0.000 0.000 0.278 50 Q C 0.080 176.030 176.000 -0.084 0.000 1.068 50 Q CA -1.044 54.717 55.803 -0.070 0.000 0.816 50 Q CB 1.724 30.392 28.738 -0.115 0.000 1.387 50 Q HN 0.227 nan 8.270 nan 0.000 0.413 51 R N 1.780 122.240 120.500 -0.067 0.000 3.268 51 R HA 0.106 4.446 4.340 0.000 0.000 0.217 51 R C 0.524 176.751 176.300 -0.121 0.000 1.568 51 R CA 0.189 56.252 56.100 -0.062 0.000 1.322 51 R CB 0.126 30.412 30.300 -0.023 0.000 1.280 51 R HN 0.508 nan 8.270 nan 0.000 0.667 52 R N 2.355 122.699 120.500 -0.260 0.000 2.128 52 R HA 0.154 4.494 4.340 0.000 0.000 0.211 52 R C -0.375 175.726 176.300 -0.332 0.000 1.067 52 R CA 1.232 57.070 56.100 -0.437 0.000 1.010 52 R CB 0.172 29.952 30.300 -0.867 0.000 0.922 52 R HN 0.262 nan 8.270 nan 0.000 0.457 64 R N 0.669 121.180 120.500 0.018 0.000 2.276 64 R HA 0.817 5.157 4.340 0.000 0.000 0.196 64 R C 0.876 177.182 176.300 0.011 0.000 0.961 64 R CA 1.085 57.189 56.100 0.006 0.000 1.024 64 R CB -0.056 30.245 30.300 0.001 0.000 0.940 64 R HN 1.039 nan 8.270 nan 0.000 0.480 65 A N -1.086 121.756 122.820 0.036 0.000 2.430 65 A HA 0.620 4.940 4.320 0.000 0.000 0.300 65 A C -0.332 177.294 177.584 0.069 0.000 1.124 65 A CA -0.532 51.551 52.037 0.078 0.000 0.766 65 A CB 0.912 19.986 19.000 0.123 0.000 1.328 65 A HN 0.387 nan 8.150 nan 0.000 0.424 66 C N 1.599 120.946 119.300 0.078 0.000 2.662 66 C HA 0.571 5.031 4.460 0.000 0.000 0.420 66 C C 1.165 176.138 174.990 -0.028 0.000 1.314 66 C CA 0.479 59.470 59.018 -0.045 0.000 1.963 66 C CB -0.709 26.925 27.740 -0.176 0.000 2.686 66 C HN 0.926 nan 8.230 nan 0.000 0.609 67 T N -0.097 114.444 114.554 -0.022 0.000 2.906 67 T HA 0.684 5.034 4.350 0.000 0.000 0.295 67 T C -0.730 174.055 174.700 0.142 0.000 1.075 67 T CA -0.552 61.606 62.100 0.098 0.000 1.005 67 T CB 1.902 70.907 68.868 0.230 0.000 1.136 67 T HN 0.652 nan 8.240 nan 0.000 0.498 68 T N -0.254 114.435 114.554 0.225 0.000 2.893 68 T HA 0.767 5.117 4.350 0.000 0.000 0.293 68 T C -0.314 174.537 174.700 0.251 0.000 1.027 68 T CA -0.178 62.062 62.100 0.234 0.000 0.988 68 T CB 1.118 70.040 68.868 0.090 0.000 1.043 68 T HN 1.231 nan 8.240 nan 0.000 0.461 69 G N 1.467 110.428 108.800 0.268 0.000 2.672 69 G HA2 0.721 4.681 3.960 0.000 0.000 0.292 69 G HA3 0.721 4.681 3.960 0.000 0.000 0.292 69 G C -1.101 173.838 174.900 0.065 0.000 1.375 69 G CA -0.504 44.624 45.100 0.046 0.000 0.890 69 G HN 1.116 nan 8.290 nan 0.000 0.476 70 S N -0.695 115.008 115.700 0.005 0.000 2.570 70 S HA 0.822 5.292 4.470 0.000 0.000 0.270 70 S C -1.023 173.577 174.600 0.001 0.000 1.149 70 S CA -0.926 57.285 58.200 0.020 0.000 0.837 70 S CB 2.573 65.787 63.200 0.022 0.000 1.124 70 S HN 0.932 nan 8.310 nan 0.000 0.465 71 R N -0.017 120.490 120.500 0.012 0.000 2.621 71 R HA 0.744 5.084 4.340 0.000 0.000 0.284 71 R C -0.969 175.337 176.300 0.009 0.000 0.998 71 R CA -0.441 55.663 56.100 0.007 0.000 0.895 71 R CB 1.778 32.086 30.300 0.013 0.000 1.195 71 R HN 1.002 nan 8.270 nan 0.000 0.450 72 R N 1.415 121.918 120.500 0.005 0.000 2.343 72 R HA 0.552 4.892 4.340 0.000 0.000 0.320 72 R C -0.617 175.686 176.300 0.004 0.000 0.956 72 R CA 0.251 56.353 56.100 0.005 0.000 0.836 72 R CB 0.052 30.354 30.300 0.003 0.000 1.151 72 R HN 0.671 nan 8.270 nan 0.000 0.450 78 V N 3.755 123.678 119.914 0.016 0.000 2.383 78 V HA 0.369 4.489 4.120 0.000 0.000 0.275 78 V C 0.225 176.344 176.094 0.042 0.000 1.036 78 V CA -0.353 61.963 62.300 0.027 0.000 0.889 78 V CB 1.054 32.896 31.823 0.032 0.000 0.985 78 V HN 0.884 nan 8.190 nan 0.000 0.459 79 E N 3.762 123.993 120.200 0.050 0.000 2.179 79 E HA 0.634 4.984 4.350 0.000 0.000 0.275 79 E C -1.285 175.362 176.600 0.080 0.000 0.945 79 E CA -0.678 55.759 56.400 0.062 0.000 0.792 79 E CB 2.559 32.288 29.700 0.048 0.000 1.125 79 E HN 0.417 nan 8.360 nan 0.000 0.397 80 V N 3.230 123.220 119.914 0.127 0.000 2.444 80 V HA 0.221 4.341 4.120 0.000 0.000 0.294 80 V C -0.390 175.786 176.094 0.136 0.000 1.022 80 V CA -0.876 61.510 62.300 0.144 0.000 0.850 80 V CB 1.780 33.747 31.823 0.241 0.000 0.992 80 V HN 0.442 nan 8.190 nan 0.000 0.426 81 V N 3.700 123.612 119.914 -0.004 0.000 2.350 81 V HA 0.387 4.507 4.120 0.000 0.000 0.276 81 V C -0.231 175.713 176.094 -0.250 0.000 1.028 81 V CA -0.376 61.875 62.300 -0.083 0.000 0.860 81 V CB 1.605 33.397 31.823 -0.050 0.000 0.990 81 V HN 0.896 nan 8.190 nan 0.000 0.453 82 D N 3.449 123.558 120.400 -0.485 0.000 2.175 82 D HA 0.582 5.222 4.640 0.000 0.000 0.248 82 D C 0.046 176.185 176.300 -0.269 0.000 1.047 82 D CA -0.030 53.611 54.000 -0.599 0.000 0.883 82 D CB 1.855 41.877 40.800 -1.296 0.000 1.180 82 D HN 0.695 nan 8.370 nan 0.000 0.438 83 T N 0.935 115.405 114.554 -0.140 0.000 2.885 83 T HA 0.729 5.079 4.350 0.000 0.000 0.285 83 T C -2.417 172.261 174.700 -0.036 0.000 1.019 83 T CA -1.514 60.566 62.100 -0.034 0.000 1.010 83 T CB 1.973 70.930 68.868 0.149 0.000 1.022 83 T HN 0.183 nan 8.240 nan 0.000 0.466 84 P HA 0.313 nan 4.420 nan 0.000 0.338 84 P C -0.324 176.923 177.300 -0.088 0.000 1.308 84 P CA -0.320 62.745 63.100 -0.058 0.000 0.753 84 P CB 0.445 32.112 31.700 -0.054 0.000 1.579 85 D N -0.045 120.308 120.400 -0.079 0.000 2.848 85 D HA 0.030 4.670 4.640 0.000 0.000 0.232 85 D C 0.920 177.117 176.300 -0.171 0.000 1.107 85 D CA 0.033 53.984 54.000 -0.081 0.000 1.020 85 D CB -1.428 39.345 40.800 -0.045 0.000 1.148 85 D HN 0.253 nan 8.370 nan 0.000 0.453 86 I N -3.141 117.207 120.570 -0.371 0.000 3.928 86 I HA 0.249 4.419 4.170 0.000 0.000 0.335 86 I C -0.038 175.667 176.117 -0.686 0.000 1.325 86 I CA -0.245 60.717 61.300 -0.562 0.000 1.107 86 I CB -0.070 37.523 38.000 -0.679 0.000 1.014 86 I HN -0.153 nan 8.210 nan 0.000 0.400 87 F N 1.279 121.213 119.950 -0.027 0.000 2.735 87 F HA 0.344 4.872 4.527 0.000 0.000 0.308 87 F C 1.255 177.036 175.800 -0.031 0.000 1.112 87 F CA -0.817 57.168 58.000 -0.026 0.000 1.235 87 F CB -0.097 38.887 39.000 -0.027 0.000 1.027 87 F HN 0.090 nan 8.300 nan 0.000 0.528 88 S N -0.364 115.371 115.700 0.059 0.000 2.672 88 S HA 0.253 4.723 4.470 0.000 0.000 0.276 88 S C 1.391 176.002 174.600 0.017 0.000 1.207 88 S CA 0.080 58.299 58.200 0.031 0.000 1.002 88 S CB 1.408 64.610 63.200 0.004 0.000 0.998 88 S HN 0.186 nan 8.310 nan 0.000 0.542 89 S N 0.320 116.027 115.700 0.012 0.000 2.547 89 S HA -0.046 4.424 4.470 0.000 0.000 0.235 89 S C 1.199 175.796 174.600 -0.005 0.000 0.980 89 S CA 0.732 58.936 58.200 0.007 0.000 0.941 89 S CB -0.462 62.742 63.200 0.005 0.000 0.763 89 S HN 0.764 nan 8.310 nan 0.000 0.532 90 Q N 0.523 120.316 119.800 -0.011 0.000 2.204 90 Q HA 0.389 4.729 4.340 0.000 0.000 0.209 90 Q C 1.342 177.324 176.000 -0.031 0.000 0.861 90 Q CA -0.037 55.755 55.803 -0.019 0.000 0.971 90 Q CB 0.025 28.753 28.738 -0.017 0.000 1.095 90 Q HN 0.354 nan 8.270 nan 0.000 0.486 91 V N -0.298 119.593 119.914 -0.039 0.000 2.490 91 V HA -0.253 3.867 4.120 0.000 0.000 0.250 91 V C 1.998 178.059 176.094 -0.055 0.000 1.061 91 V CA 2.457 64.719 62.300 -0.063 0.000 1.064 91 V CB -0.563 31.207 31.823 -0.087 0.000 0.670 91 V HN 0.635 nan 8.190 nan 0.000 0.461 92 S N -0.535 115.141 115.700 -0.040 0.000 2.469 92 S HA -0.156 4.314 4.470 0.000 0.000 0.238 92 S C 1.980 176.559 174.600 -0.034 0.000 0.998 92 S CA 2.119 60.297 58.200 -0.035 0.000 0.957 92 S CB -0.478 62.707 63.200 -0.026 0.000 0.764 92 S HN 0.724 nan 8.310 nan 0.000 0.514 93 K N -0.641 119.740 120.400 -0.032 0.000 2.350 93 K HA 0.528 4.848 4.320 0.000 0.000 0.196 93 K C 2.328 178.908 176.600 -0.033 0.000 1.084 93 K CA 1.310 57.579 56.287 -0.029 0.000 0.967 93 K CB -1.746 30.740 32.500 -0.023 0.000 0.950 93 K HN 0.483 nan 8.250 nan 0.000 0.512 94 T N 0.117 114.648 114.554 -0.040 0.000 2.777 94 T HA -0.028 4.322 4.350 0.000 0.000 0.266 94 T C 1.124 175.794 174.700 -0.051 0.000 1.040 94 T CA 1.577 63.650 62.100 -0.045 0.000 1.141 94 T CB -0.063 68.773 68.868 -0.054 0.000 0.868 94 T HN 0.331 nan 8.240 nan 0.000 0.444 95 D N 1.287 121.652 120.400 -0.058 0.000 2.607 95 D HA 0.306 4.946 4.640 0.000 0.000 0.318 95 D C -2.834 173.433 176.300 -0.055 0.000 1.212 95 D CA -2.290 51.673 54.000 -0.062 0.000 0.861 95 D CB 1.088 41.838 40.800 -0.083 0.000 1.064 95 D HN 0.185 nan 8.370 nan 0.000 0.500 96 P HA 0.324 nan 4.420 nan 0.000 0.278 96 P C 1.041 178.315 177.300 -0.044 0.000 1.238 96 P CA 0.217 63.291 63.100 -0.042 0.000 0.794 96 P CB 1.459 33.138 31.700 -0.035 0.000 0.955 97 G N 1.742 110.515 108.800 -0.045 0.000 2.245 97 G HA2 -0.357 3.603 3.960 0.000 0.000 0.264 97 G HA3 -0.357 3.603 3.960 0.000 0.000 0.264 97 G C 0.527 175.394 174.900 -0.056 0.000 0.985 97 G CA 0.025 45.096 45.100 -0.048 0.000 0.625 97 G HN 0.678 nan 8.290 nan 0.000 0.536 98 C N -0.483 118.782 119.300 -0.058 0.000 4.432 98 C HA -0.199 4.261 4.460 0.000 0.000 0.294 98 C C 1.937 176.895 174.990 -0.054 0.000 1.398 98 C CA 1.460 60.438 59.018 -0.065 0.000 1.988 98 C CB -2.420 25.273 27.740 -0.078 0.000 1.251 98 C HN 0.853 nan 8.230 nan 0.000 0.791 99 E N 0.678 120.849 120.200 -0.047 0.000 2.051 99 E HA -0.216 4.134 4.350 0.000 0.000 0.192 99 E C 1.977 178.573 176.600 -0.007 0.000 0.991 99 E CA 1.726 58.104 56.400 -0.037 0.000 0.799 99 E CB -0.053 29.618 29.700 -0.048 0.000 0.748 99 E HN 0.717 nan 8.360 nan 0.000 0.449 100 E N 0.645 120.837 120.200 -0.013 0.000 2.106 100 E HA -0.088 4.262 4.350 0.000 0.000 0.192 100 E C 1.850 178.456 176.600 0.010 0.000 0.984 100 E CA 1.065 57.477 56.400 0.020 0.000 0.806 100 E CB 0.084 29.771 29.700 -0.021 0.000 0.750 100 E HN 0.084 nan 8.360 nan 0.000 0.458 101 R N -0.848 119.625 120.500 -0.044 0.000 2.096 101 R HA -0.033 4.307 4.340 0.000 0.000 0.235 101 R C 2.380 178.724 176.300 0.073 0.000 1.127 101 R CA 1.120 57.190 56.100 -0.049 0.000 0.968 101 R CB -0.506 29.738 30.300 -0.093 0.000 0.861 101 R HN 0.261 nan 8.270 nan 0.000 0.440 102 G N -0.164 108.667 108.800 0.052 0.000 2.418 102 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 102 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 102 G C 1.198 176.189 174.900 0.152 0.000 1.158 102 G CA 0.889 46.029 45.100 0.067 0.000 0.771 102 G HN 0.442 nan 8.290 nan 0.000 0.545 103 H N -0.634 118.446 119.070 0.017 0.000 2.387 103 H HA -0.155 4.401 4.556 0.000 0.000 0.299 103 H C 2.615 177.968 175.328 0.043 0.000 1.099 103 H CA 1.234 57.295 56.048 0.022 0.000 1.315 103 H CB -0.035 29.726 29.762 -0.001 0.000 1.380 103 H HN 0.378 nan 8.280 nan 0.000 0.513 104 C N 0.757 120.062 119.300 0.008 0.000 2.413 104 C HA -0.197 4.263 4.460 0.000 0.000 0.276 104 C C 2.466 177.455 174.990 -0.002 0.000 1.248 104 C CA 1.050 60.035 59.018 -0.054 0.000 1.742 104 C CB -1.552 26.156 27.740 -0.052 0.000 2.017 104 C HN 0.609 nan 8.230 nan 0.000 0.481 105 Y N 0.936 121.215 120.300 -0.036 0.000 2.163 105 Y HA -0.066 4.484 4.550 0.000 0.000 0.288 105 Y C 2.474 178.411 175.900 0.062 0.000 1.136 105 Y CA 1.871 59.928 58.100 -0.072 0.000 1.147 105 Y CB -0.387 37.879 38.460 -0.323 0.000 0.987 105 Y HN 0.249 nan 8.280 nan 0.000 0.509 106 L N -0.563 120.773 121.223 0.189 0.000 2.042 106 L HA -0.267 4.073 4.340 0.000 0.000 0.210 106 L C 2.176 179.108 176.870 0.103 0.000 1.076 106 L CA 1.357 56.283 54.840 0.143 0.000 0.749 106 L CB -0.833 41.314 42.059 0.147 0.000 0.893 106 L HN 0.315 nan 8.230 nan 0.000 0.432 107 L N -0.378 120.867 121.223 0.036 0.000 2.201 107 L HA -0.143 4.197 4.340 0.000 0.000 0.212 107 L C 2.474 179.364 176.870 0.033 0.000 1.105 107 L CA 1.421 56.256 54.840 -0.009 0.000 0.775 107 L CB -0.435 41.552 42.059 -0.121 0.000 0.913 107 L HN 0.381 nan 8.230 nan 0.000 0.440 108 S N -1.099 114.661 115.700 0.100 0.000 2.540 108 S HA 0.319 4.789 4.470 0.000 0.000 0.218 108 S C 0.959 175.595 174.600 0.060 0.000 0.977 108 S CA -0.131 58.122 58.200 0.088 0.000 0.918 108 S CB 0.011 63.294 63.200 0.139 0.000 0.806 108 S HN 0.187 nan 8.310 nan 0.000 0.496 109 A N 3.223 126.151 122.820 0.179 0.000 2.483 109 A HA 0.473 4.793 4.320 0.000 0.000 0.238 109 A C -1.101 176.419 177.584 -0.108 0.000 1.070 109 A CA -1.089 51.022 52.037 0.123 0.000 0.770 109 A CB -0.108 19.028 19.000 0.225 0.000 1.008 109 A HN 0.332 nan 8.150 nan 0.000 0.497 110 P HA 0.248 nan 4.420 nan 0.000 0.249 110 P C 0.350 177.296 177.300 -0.590 0.000 1.241 110 P CA 1.111 64.067 63.100 -0.240 0.000 0.781 110 P CB -0.026 31.555 31.700 -0.197 0.000 1.088 111 G N 0.166 108.441 108.800 -0.874 0.000 2.318 111 G HA2 0.172 4.132 3.960 0.000 0.000 0.302 111 G HA3 0.172 4.132 3.960 0.000 0.000 0.302 111 G C -3.623 170.878 174.900 -0.665 0.000 1.633 111 G CA -0.928 43.508 45.100 -1.107 0.000 0.965 111 G HN -0.267 nan 8.290 nan 0.000 0.698 112 P HA 0.282 nan 4.420 nan 0.000 0.279 112 P C 0.090 177.280 177.300 -0.184 0.000 1.239 112 P CA -0.020 62.926 63.100 -0.257 0.000 0.789 112 P CB 1.095 32.673 31.700 -0.204 0.000 0.933 113 H N 1.135 120.237 119.070 0.053 0.000 2.502 113 H HA 0.305 4.861 4.556 0.000 0.000 0.283 113 H C 0.646 176.118 175.328 0.240 0.000 1.015 113 H CA 1.154 57.316 56.048 0.190 0.000 1.298 113 H CB 0.301 30.143 29.762 0.133 0.000 1.411 113 H HN 0.557 nan 8.280 nan 0.000 0.556 114 A N 0.229 123.171 122.820 0.203 0.000 2.577 114 A HA 0.467 4.787 4.320 0.000 0.000 0.297 114 A C -1.790 175.779 177.584 -0.025 0.000 1.060 114 A CA -0.751 51.361 52.037 0.124 0.000 0.697 114 A CB 0.895 19.959 19.000 0.107 0.000 1.281 114 A HN 0.046 nan 8.150 nan 0.000 0.402 115 L N 1.758 122.924 121.223 -0.094 0.000 2.289 115 L HA 0.517 4.857 4.340 0.000 0.000 0.285 115 L C -0.387 176.397 176.870 -0.144 0.000 1.049 115 L CA 0.094 54.819 54.840 -0.192 0.000 0.804 115 L CB 1.278 43.142 42.059 -0.326 0.000 1.195 115 L HN 0.614 nan 8.230 nan 0.000 0.428 116 L N 5.149 126.279 121.223 -0.156 0.000 2.264 116 L HA 0.342 4.682 4.340 0.000 0.000 0.287 116 L C -0.437 176.315 176.870 -0.196 0.000 1.039 116 L CA -0.693 54.053 54.840 -0.156 0.000 0.829 116 L CB 1.074 43.038 42.059 -0.159 0.000 1.211 116 L HN 0.394 nan 8.230 nan 0.000 0.427 117 L N 5.405 126.512 121.223 -0.193 0.000 2.342 117 L HA 0.281 4.621 4.340 0.000 0.000 0.285 117 L C -0.147 176.591 176.870 -0.221 0.000 1.095 117 L CA 0.151 54.863 54.840 -0.213 0.000 0.843 117 L CB 0.936 42.888 42.059 -0.179 0.000 1.201 117 L HN 0.235 nan 8.230 nan 0.000 0.445 118 V N 4.613 124.400 119.914 -0.211 0.000 2.509 118 V HA 0.637 4.757 4.120 0.000 0.000 0.284 118 V C 0.410 176.406 176.094 -0.162 0.000 1.047 118 V CA -0.263 61.921 62.300 -0.193 0.000 0.952 118 V CB 1.287 33.010 31.823 -0.167 0.000 0.988 118 V HN 0.866 nan 8.190 nan 0.000 0.469 119 T N 3.349 117.811 114.554 -0.154 0.000 2.821 119 T HA 0.341 4.691 4.350 0.000 0.000 0.306 119 T C -1.283 173.435 174.700 0.029 0.000 1.313 119 T CA -0.593 61.466 62.100 -0.070 0.000 1.012 119 T CB 2.009 70.877 68.868 -0.000 0.000 1.298 119 T HN 0.683 nan 8.240 nan 0.000 0.502 120 Q N 2.040 121.897 119.800 0.095 0.000 2.267 120 Q HA 0.377 4.717 4.340 0.000 0.000 0.255 120 Q C -0.465 175.695 176.000 0.266 0.000 0.923 120 Q CA -0.666 55.225 55.803 0.147 0.000 0.925 120 Q CB 1.687 30.481 28.738 0.092 0.000 1.195 120 Q HN 0.571 nan 8.270 nan 0.000 0.417 121 L N 1.975 123.362 121.223 0.273 0.000 2.499 121 L HA 0.078 4.418 4.340 0.000 0.000 0.273 121 L C 1.146 178.096 176.870 0.134 0.000 1.195 121 L CA 1.827 56.800 54.840 0.221 0.000 0.882 121 L CB 0.183 42.240 42.059 -0.004 0.000 1.133 121 L HN 0.960 nan 8.230 nan 0.000 0.483 122 G N 2.359 111.276 108.800 0.195 0.000 2.189 122 G HA2 -0.325 3.635 3.960 0.000 0.000 0.267 122 G HA3 -0.325 3.635 3.960 0.000 0.000 0.267 122 G C 0.472 175.484 174.900 0.186 0.000 0.975 122 G CA 0.661 45.877 45.100 0.193 0.000 0.644 122 G HN 1.144 nan 8.290 nan 0.000 0.537 123 R N -1.124 119.505 120.500 0.214 0.000 2.772 123 R HA 0.668 5.008 4.340 0.000 0.000 0.358 123 R C -0.244 176.165 176.300 0.182 0.000 1.143 123 R CA 0.079 56.274 56.100 0.160 0.000 1.153 123 R CB -0.217 30.142 30.300 0.097 0.000 1.329 123 R HN 0.792 nan 8.270 nan 0.000 0.615 124 F N 2.914 122.931 119.950 0.112 0.000 2.405 124 F HA 0.394 4.921 4.527 0.000 0.000 0.358 124 F C 0.843 176.678 175.800 0.058 0.000 1.151 124 F CA 0.041 58.094 58.000 0.088 0.000 1.161 124 F CB 1.075 40.150 39.000 0.125 0.000 1.245 124 F HN 0.400 nan 8.300 nan 0.000 0.545 125 T N 1.466 115.883 114.554 -0.230 0.000 2.893 125 T HA 0.567 4.917 4.350 0.000 0.000 0.279 125 T C 1.309 175.904 174.700 -0.175 0.000 0.991 125 T CA -0.297 61.731 62.100 -0.120 0.000 0.950 125 T CB 1.352 70.167 68.868 -0.089 0.000 1.223 125 T HN 0.469 nan 8.240 nan 0.000 0.585 126 A N -0.239 122.537 122.820 -0.072 0.000 1.972 126 A HA -0.113 4.207 4.320 0.000 0.000 0.219 126 A C 2.359 179.883 177.584 -0.099 0.000 1.169 126 A CA 1.643 53.645 52.037 -0.058 0.000 0.635 126 A CB -1.153 17.837 19.000 -0.018 0.000 0.810 126 A HN 0.881 nan 8.150 nan 0.000 0.446 127 Q N -0.229 119.501 119.800 -0.118 0.000 2.084 127 Q HA -0.163 4.178 4.340 0.000 0.000 0.202 127 Q C 1.456 177.349 176.000 -0.179 0.000 0.978 127 Q CA 1.567 57.302 55.803 -0.112 0.000 0.844 127 Q CB -0.160 28.524 28.738 -0.091 0.000 0.898 127 Q HN 0.658 nan 8.270 nan 0.000 0.426 128 D N 0.405 120.597 120.400 -0.347 0.000 2.117 128 D HA -0.164 4.476 4.640 0.000 0.000 0.198 128 D C 1.885 177.945 176.300 -0.401 0.000 0.982 128 D CA 1.085 54.759 54.000 -0.544 0.000 0.828 128 D CB -0.005 40.031 40.800 -1.274 0.000 0.967 128 D HN 0.372 nan 8.370 nan 0.000 0.464 129 Q N 0.320 119.932 119.800 -0.313 0.000 2.084 129 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 129 Q C 2.274 178.256 176.000 -0.031 0.000 0.978 129 Q CA 0.916 56.683 55.803 -0.061 0.000 0.844 129 Q CB 0.003 28.753 28.738 0.019 0.000 0.898 129 Q HN 0.222 nan 8.270 nan 0.000 0.426 130 Q N 0.175 119.946 119.800 -0.048 0.000 2.061 130 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 130 Q C 2.172 178.180 176.000 0.013 0.000 0.984 130 Q CA 1.626 57.424 55.803 -0.009 0.000 0.846 130 Q CB -0.444 28.288 28.738 -0.009 0.000 0.902 130 Q HN 0.415 nan 8.270 nan 0.000 0.421 131 A N 0.206 123.015 122.820 -0.017 0.000 1.908 131 A HA -0.150 4.171 4.320 0.000 0.000 0.218 131 A C 2.430 179.988 177.584 -0.044 0.000 1.181 131 A CA 1.741 53.779 52.037 0.003 0.000 0.627 131 A CB -0.687 18.268 19.000 -0.076 0.000 0.818 131 A HN 0.229 nan 8.150 nan 0.000 0.445 132 V N -0.241 119.644 119.914 -0.048 0.000 2.358 132 V HA -0.227 3.893 4.120 0.000 0.000 0.246 132 V C 3.282 179.390 176.094 0.023 0.000 1.047 132 V CA 2.419 64.704 62.300 -0.024 0.000 1.035 132 V CB -1.422 30.421 31.823 0.034 0.000 0.658 132 V HN 0.725 nan 8.190 nan 0.000 0.452 133 R N -0.452 120.073 120.500 0.042 0.000 2.120 133 R HA -0.167 4.173 4.340 0.000 0.000 0.234 133 R C 1.989 178.340 176.300 0.085 0.000 1.123 133 R CA 1.506 57.641 56.100 0.058 0.000 0.975 133 R CB -0.901 29.429 30.300 0.049 0.000 0.866 133 R HN 0.579 nan 8.270 nan 0.000 0.446 134 Q N 0.134 120.005 119.800 0.117 0.000 2.172 134 Q HA 0.021 4.361 4.340 0.000 0.000 0.200 134 Q C 2.308 178.461 176.000 0.255 0.000 0.964 134 Q CA 1.390 57.303 55.803 0.184 0.000 0.855 134 Q CB -0.293 28.604 28.738 0.264 0.000 0.918 134 Q HN 0.458 nan 8.270 nan 0.000 0.444 135 V N 1.125 121.168 119.914 0.216 0.000 2.307 135 V HA -0.242 3.878 4.120 0.000 0.000 0.245 135 V C 2.389 178.637 176.094 0.255 0.000 1.045 135 V CA 1.667 64.111 62.300 0.240 0.000 1.024 135 V CB -0.439 31.368 31.823 -0.027 0.000 0.651 135 V HN 0.311 nan 8.190 nan 0.000 0.449 136 R N -0.192 120.394 120.500 0.143 0.000 2.091 136 R HA -0.211 4.129 4.340 0.000 0.000 0.238 136 R C 2.163 178.545 176.300 0.136 0.000 1.136 136 R CA 1.848 58.025 56.100 0.129 0.000 0.959 136 R CB -0.514 29.839 30.300 0.087 0.000 0.856 136 R HN 0.499 nan 8.270 nan 0.000 0.437 137 D N 0.511 120.981 120.400 0.116 0.000 2.097 137 D HA -0.161 4.479 4.640 0.000 0.000 0.197 137 D C 1.800 178.141 176.300 0.069 0.000 0.984 137 D CA 1.128 55.177 54.000 0.082 0.000 0.826 137 D CB 0.024 40.863 40.800 0.065 0.000 0.973 137 D HN 0.115 nan 8.370 nan 0.000 0.460 138 M N -1.408 118.231 119.600 0.066 0.000 2.200 138 M HA -0.109 4.371 4.480 0.000 0.000 0.265 138 M C 1.159 177.379 176.300 -0.133 0.000 1.066 138 M CA 1.355 56.611 55.300 -0.074 0.000 1.127 138 M CB 0.040 32.546 32.600 -0.156 0.000 1.379 138 M HN -0.063 nan 8.290 nan 0.000 0.420 139 F N -0.043 120.006 119.950 0.165 0.000 2.653 139 F HA 0.446 4.973 4.527 0.000 0.000 0.288 139 F C 1.108 177.052 175.800 0.240 0.000 1.121 139 F CA 0.665 58.796 58.000 0.217 0.000 1.384 139 F CB 0.526 39.560 39.000 0.057 0.000 1.115 139 F HN 0.272 nan 8.300 nan 0.000 0.599 140 G N 0.435 109.427 108.800 0.320 0.000 2.465 140 G HA2 -0.086 3.874 3.960 0.000 0.000 0.681 140 G HA3 -0.086 3.874 3.960 0.000 0.000 0.681 140 G C 0.117 175.128 174.900 0.186 0.000 1.340 140 G CA -0.717 44.532 45.100 0.249 0.000 0.884 140 G HN -0.100 nan 8.290 nan 0.000 0.650 141 E N 0.125 120.415 120.200 0.150 0.000 2.153 141 E HA -0.108 4.242 4.350 0.000 0.000 0.194 141 E C 1.691 178.372 176.600 0.135 0.000 0.988 141 E CA 1.387 57.859 56.400 0.119 0.000 0.811 141 E CB -0.020 29.742 29.700 0.102 0.000 0.746 141 E HN 0.576 nan 8.360 nan 0.000 0.466 142 D N 0.573 121.093 120.400 0.200 0.000 2.351 142 D HA -0.093 4.548 4.640 0.000 0.000 0.216 142 D C 1.757 178.214 176.300 0.262 0.000 0.968 142 D CA 0.218 54.392 54.000 0.291 0.000 0.899 142 D CB 0.036 41.083 40.800 0.411 0.000 0.907 142 D HN -0.006 nan 8.370 nan 0.000 0.514 143 V N 0.529 120.434 119.914 -0.014 0.000 2.970 143 V HA -0.129 3.991 4.120 0.000 0.000 0.260 143 V C 2.170 178.203 176.094 -0.102 0.000 1.100 143 V CA 0.699 62.758 62.300 -0.402 0.000 1.122 143 V CB -0.187 31.266 31.823 -0.617 0.000 0.721 143 V HN 0.210 nan 8.190 nan 0.000 0.483 144 L N -0.570 120.662 121.223 0.014 0.000 2.201 144 L HA -0.157 4.183 4.340 0.000 0.000 0.212 144 L C 2.368 179.285 176.870 0.078 0.000 1.105 144 L CA 1.422 56.279 54.840 0.029 0.000 0.775 144 L CB -0.576 41.501 42.059 0.030 0.000 0.913 144 L HN 0.287 nan 8.230 nan 0.000 0.440 145 K N -0.883 119.620 120.400 0.172 0.000 2.362 145 K HA -0.119 4.201 4.320 0.000 0.000 0.200 145 K C 1.307 177.947 176.600 0.067 0.000 1.046 145 K CA 0.859 57.211 56.287 0.109 0.000 0.952 145 K CB 0.037 32.605 32.500 0.113 0.000 0.753 145 K HN 0.407 nan 8.250 nan 0.000 0.466 146 W N 0.645 121.930 121.300 -0.024 0.000 2.966 146 W HA 0.282 4.942 4.660 0.000 0.000 0.406 146 W C 0.017 176.477 176.519 -0.099 0.000 1.027 146 W CA -0.638 56.679 57.345 -0.046 0.000 1.930 146 W CB 0.285 29.633 29.460 -0.187 0.000 1.144 146 W HN 0.017 nan 8.180 nan 0.000 0.626 147 M N 1.560 121.202 119.600 0.070 0.000 2.238 147 M HA 0.402 4.883 4.480 0.000 0.000 0.350 147 M C -1.005 175.285 176.300 -0.016 0.000 1.138 147 M CA -0.016 55.275 55.300 -0.016 0.000 1.040 147 M CB 1.346 33.910 32.600 -0.060 0.000 1.639 147 M HN -0.364 nan 8.290 nan 0.000 0.451 148 V N 6.359 126.255 119.914 -0.031 0.000 2.483 148 V HA 0.451 4.571 4.120 0.000 0.000 0.295 148 V C -0.130 175.926 176.094 -0.065 0.000 1.035 148 V CA -0.704 61.581 62.300 -0.025 0.000 0.896 148 V CB 1.721 33.541 31.823 -0.004 0.000 0.986 148 V HN 0.775 nan 8.190 nan 0.000 0.447 149 I N 4.448 124.984 120.570 -0.057 0.000 2.325 149 I HA 0.347 4.517 4.170 0.000 0.000 0.291 149 I C -0.325 175.710 176.117 -0.137 0.000 1.019 149 I CA -0.459 60.749 61.300 -0.153 0.000 1.302 149 I CB 1.419 39.303 38.000 -0.193 0.000 1.401 149 I HN 0.269 nan 8.210 nan 0.000 0.485 150 V N 7.135 126.923 119.914 -0.210 0.000 2.427 150 V HA 0.339 4.459 4.120 0.000 0.000 0.286 150 V C -0.393 175.579 176.094 -0.203 0.000 1.034 150 V CA -0.429 61.799 62.300 -0.120 0.000 0.893 150 V CB 1.320 33.014 31.823 -0.215 0.000 0.982 150 V HN 0.366 nan 8.190 nan 0.000 0.452 151 F N 2.887 122.883 119.950 0.076 0.000 2.402 151 F HA 0.464 4.991 4.527 0.000 0.000 0.355 151 F C 0.985 176.840 175.800 0.093 0.000 1.123 151 F CA -0.523 57.525 58.000 0.080 0.000 1.021 151 F CB 1.752 40.797 39.000 0.075 0.000 1.160 151 F HN 0.587 nan 8.300 nan 0.000 0.451 152 T N -0.762 113.918 114.554 0.209 0.000 2.849 152 T HA 0.580 4.930 4.350 0.000 0.000 0.284 152 T C 0.791 175.579 174.700 0.147 0.000 1.004 152 T CA -0.068 62.132 62.100 0.168 0.000 1.021 152 T CB 1.322 70.248 68.868 0.098 0.000 1.013 152 T HN 1.135 nan 8.240 nan 0.000 0.527 153 R N -1.938 118.628 120.500 0.110 0.000 3.332 153 R HA 0.059 4.399 4.340 0.000 0.000 0.263 153 R C 0.360 176.679 176.300 0.033 0.000 1.053 153 R CA 2.130 58.268 56.100 0.064 0.000 0.705 153 R CB -2.944 27.387 30.300 0.051 0.000 1.166 153 R HN 1.662 nan 8.270 nan 0.000 0.427 163 H N -0.326 118.743 119.070 -0.002 0.000 2.353 163 H HA 0.008 4.564 4.556 0.000 0.000 0.300 163 H C 1.640 176.959 175.328 -0.015 0.000 1.090 163 H CA 3.629 59.673 56.048 -0.006 0.000 1.327 163 H CB -1.285 28.475 29.762 -0.004 0.000 1.383 163 H HN 0.624 nan 8.280 nan 0.000 0.508 164 D N -0.899 119.500 120.400 -0.003 0.000 2.097 164 D HA -0.143 4.497 4.640 0.000 0.000 0.197 164 D C 2.106 178.403 176.300 -0.005 0.000 0.984 164 D CA 1.240 55.237 54.000 -0.005 0.000 0.826 164 D CB -0.821 39.983 40.800 0.007 0.000 0.973 164 D HN 0.827 nan 8.370 nan 0.000 0.460 165 Y N 0.937 121.175 120.300 -0.105 0.000 2.114 165 Y HA -0.087 4.463 4.550 0.000 0.000 0.282 165 Y C 2.830 178.645 175.900 -0.141 0.000 1.165 165 Y CA 2.564 60.585 58.100 -0.132 0.000 1.148 165 Y CB -0.331 38.016 38.460 -0.189 0.000 0.972 165 Y HN 0.201 nan 8.280 nan 0.000 0.504 166 V N -0.616 119.171 119.914 -0.211 0.000 2.867 166 V HA -0.173 3.947 4.120 0.000 0.000 0.260 166 V C 2.276 178.237 176.094 -0.222 0.000 1.099 166 V CA 2.746 64.890 62.300 -0.259 0.000 1.122 166 V CB -1.467 30.295 31.823 -0.102 0.000 0.708 166 V HN 0.601 nan 8.190 nan 0.000 0.490 167 S N 0.076 115.671 115.700 -0.175 0.000 2.458 167 S HA 0.108 4.578 4.470 0.000 0.000 0.223 167 S C 1.869 176.382 174.600 -0.146 0.000 1.019 167 S CA 1.319 59.442 58.200 -0.128 0.000 0.937 167 S CB -0.566 62.586 63.200 -0.080 0.000 0.788 167 S HN 0.934 nan 8.310 nan 0.000 0.511 168 N N 0.616 119.199 118.700 -0.194 0.000 2.254 168 N HA 0.272 5.012 4.740 0.000 0.000 0.190 168 N C 0.877 176.265 175.510 -0.203 0.000 1.107 168 N CA 0.656 53.608 53.050 -0.163 0.000 0.869 168 N CB -0.149 38.271 38.487 -0.111 0.000 0.983 168 N HN 0.380 nan 8.380 nan 0.000 0.487 169 T N -0.322 114.041 114.554 -0.318 0.000 2.916 169 T HA 0.404 4.754 4.350 0.000 0.000 0.303 169 T C 1.383 175.990 174.700 -0.154 0.000 1.025 169 T CA 0.720 62.647 62.100 -0.288 0.000 1.142 169 T CB 0.696 69.314 68.868 -0.417 0.000 0.947 169 T HN 0.551 nan 8.240 nan 0.000 0.544 170 E N 3.693 123.835 120.200 -0.096 0.000 2.435 170 E HA -0.003 4.347 4.350 0.000 0.000 0.195 170 E C 1.103 177.680 176.600 -0.039 0.000 1.029 170 E CA 0.185 56.552 56.400 -0.055 0.000 0.865 170 E CB -0.335 29.347 29.700 -0.029 0.000 0.833 170 E HN 0.709 nan 8.360 nan 0.000 0.510 171 N N 0.982 119.655 118.700 -0.044 0.000 2.484 171 N HA 0.034 4.775 4.740 0.000 0.000 0.295 171 N C 1.448 176.935 175.510 -0.038 0.000 1.240 171 N CA 0.691 53.732 53.050 -0.015 0.000 1.085 171 N CB -0.052 38.438 38.487 0.005 0.000 1.465 171 N HN 0.466 nan 8.380 nan 0.000 0.496 172 R N 2.740 123.228 120.500 -0.019 0.000 2.103 172 R HA -0.160 4.180 4.340 0.000 0.000 0.242 172 R C 2.262 178.549 176.300 -0.022 0.000 1.142 172 R CA 2.025 58.111 56.100 -0.023 0.000 0.960 172 R CB -1.473 28.823 30.300 -0.006 0.000 0.858 172 R HN 0.632 nan 8.270 nan 0.000 0.439 173 A N 0.617 123.444 122.820 0.012 0.000 1.883 173 A HA 0.003 4.324 4.320 0.000 0.000 0.217 173 A C 2.432 179.978 177.584 -0.062 0.000 1.186 173 A CA 1.706 53.766 52.037 0.038 0.000 0.624 173 A CB -0.488 18.599 19.000 0.144 0.000 0.822 173 A HN 0.588 nan 8.150 nan 0.000 0.444 174 L N -0.020 121.082 121.223 -0.202 0.000 2.046 174 L HA -0.124 4.216 4.340 0.000 0.000 0.208 174 L C 2.868 179.584 176.870 -0.257 0.000 1.077 174 L CA 2.829 57.371 54.840 -0.497 0.000 0.747 174 L CB -1.122 40.618 42.059 -0.532 0.000 0.896 174 L HN 0.469 nan 8.230 nan 0.000 0.432 175 R N 0.040 120.445 120.500 -0.158 0.000 2.094 175 R HA -0.219 4.121 4.340 0.000 0.000 0.239 175 R C 2.123 178.376 176.300 -0.078 0.000 1.137 175 R CA 2.102 58.137 56.100 -0.109 0.000 0.943 175 R CB -1.755 28.492 30.300 -0.088 0.000 0.850 175 R HN 0.690 nan 8.270 nan 0.000 0.433 176 E N 0.060 120.224 120.200 -0.061 0.000 2.058 176 E HA -0.172 4.178 4.350 0.000 0.000 0.194 176 E C 2.186 178.765 176.600 -0.035 0.000 0.997 176 E CA 1.337 57.716 56.400 -0.035 0.000 0.801 176 E CB -0.221 29.471 29.700 -0.013 0.000 0.746 176 E HN 0.377 nan 8.360 nan 0.000 0.450 177 L N 0.663 121.853 121.223 -0.056 0.000 2.017 177 L HA -0.174 4.166 4.340 0.000 0.000 0.208 177 L C 2.258 179.101 176.870 -0.046 0.000 1.073 177 L CA 1.380 56.192 54.840 -0.047 0.000 0.745 177 L CB -0.352 41.667 42.059 -0.067 0.000 0.894 177 L HN -0.041 nan 8.230 nan 0.000 0.432 178 V N 0.117 119.995 119.914 -0.060 0.000 2.287 178 V HA -0.347 3.773 4.120 0.000 0.000 0.248 178 V C 2.804 178.889 176.094 -0.015 0.000 1.053 178 V CA 1.806 64.095 62.300 -0.018 0.000 1.027 178 V CB -1.344 30.479 31.823 -0.000 0.000 0.646 178 V HN 0.641 nan 8.190 nan 0.000 0.447 179 A N -0.520 122.285 122.820 -0.025 0.000 1.883 179 A HA -0.309 4.011 4.320 0.000 0.000 0.217 179 A C 2.220 179.795 177.584 -0.014 0.000 1.186 179 A CA 2.196 54.221 52.037 -0.020 0.000 0.624 179 A CB -0.602 18.385 19.000 -0.023 0.000 0.822 179 A HN 0.613 nan 8.150 nan 0.000 0.444 180 E N -1.155 119.038 120.200 -0.011 0.000 2.204 180 E HA -0.159 4.192 4.350 0.000 0.000 0.195 180 E C 1.042 177.641 176.600 -0.002 0.000 0.990 180 E CA 1.246 57.646 56.400 -0.001 0.000 0.821 180 E CB -0.221 29.483 29.700 0.006 0.000 0.750 180 E HN 0.588 nan 8.360 nan 0.000 0.477 181 C N 0.392 119.687 119.300 -0.009 0.000 2.614 181 C HA 0.370 4.830 4.460 0.000 0.000 0.299 181 C C 1.359 176.340 174.990 -0.014 0.000 1.293 181 C CA 0.271 59.283 59.018 -0.010 0.000 1.713 181 C CB -0.985 26.747 27.740 -0.014 0.000 1.890 181 C HN 0.681 nan 8.230 nan 0.000 0.602 182 G N 0.741 109.530 108.800 -0.018 0.000 2.203 182 G HA2 -0.052 3.908 3.960 0.000 0.000 0.263 182 G HA3 -0.052 3.908 3.960 0.000 0.000 0.263 182 G C 1.024 175.913 174.900 -0.018 0.000 1.012 182 G CA 0.669 45.753 45.100 -0.026 0.000 0.749 182 G HN 1.507 nan 8.290 nan 0.000 0.512 183 G N -1.363 107.434 108.800 -0.004 0.000 2.179 183 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 183 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 183 G C 0.461 175.378 174.900 0.027 0.000 0.977 183 G CA 0.740 45.846 45.100 0.009 0.000 0.641 183 G HN 1.160 nan 8.290 nan 0.000 0.533 184 R N 0.583 121.096 120.500 0.021 0.000 2.459 184 R HA 0.411 4.751 4.340 0.000 0.000 0.301 184 R C 0.336 176.679 176.300 0.071 0.000 1.286 184 R CA 0.561 56.681 56.100 0.033 0.000 1.046 184 R CB 0.377 30.683 30.300 0.010 0.000 1.071 184 R HN 0.629 nan 8.270 nan 0.000 0.512 185 V N -0.858 119.125 119.914 0.114 0.000 2.656 185 V HA 0.665 4.785 4.120 0.000 0.000 0.307 185 V C -0.471 175.753 176.094 0.216 0.000 1.051 185 V CA -1.122 61.310 62.300 0.219 0.000 0.893 185 V CB 1.875 33.890 31.823 0.320 0.000 0.999 185 V HN 0.705 nan 8.190 nan 0.000 0.426 186 C N 3.860 123.334 119.300 0.290 0.000 2.783 186 C HA 0.943 5.403 4.460 0.000 0.000 0.312 186 C C 0.276 175.493 174.990 0.378 0.000 1.182 186 C CA 0.465 59.648 59.018 0.274 0.000 1.432 186 C CB 0.989 28.887 27.740 0.263 0.000 1.933 186 C HN 1.632 nan 8.230 nan 0.000 0.473 187 A N 3.783 126.782 122.820 0.298 0.000 2.317 187 A HA 0.895 5.215 4.320 0.000 0.000 0.327 187 A C -1.347 176.422 177.584 0.308 0.000 1.178 187 A CA -0.228 51.981 52.037 0.287 0.000 0.817 187 A CB 0.522 19.590 19.000 0.114 0.000 1.189 187 A HN 0.745 nan 8.150 nan 0.000 0.489 188 F N 1.142 121.140 119.950 0.081 0.000 2.539 188 F HA 0.354 4.881 4.527 0.000 0.000 0.318 188 F C -0.353 175.472 175.800 0.042 0.000 1.135 188 F CA -0.603 57.429 58.000 0.053 0.000 0.915 188 F CB 2.331 41.362 39.000 0.053 0.000 1.176 188 F HN 0.580 nan 8.300 nan 0.000 0.440 189 D N 3.019 123.473 120.400 0.090 0.000 2.443 189 D HA 0.171 4.811 4.640 0.000 0.000 0.221 189 D C 0.412 176.769 176.300 0.096 0.000 1.097 189 D CA -0.039 54.006 54.000 0.075 0.000 0.865 189 D CB 0.496 41.303 40.800 0.011 0.000 1.034 189 D HN 0.343 nan 8.370 nan 0.000 0.511 190 N N 2.610 121.395 118.700 0.142 0.000 2.521 190 N HA -0.003 4.737 4.740 0.000 0.000 0.188 190 N C 0.780 176.344 175.510 0.091 0.000 1.146 190 N CA 0.304 53.446 53.050 0.152 0.000 0.893 190 N CB 0.255 38.834 38.487 0.153 0.000 0.975 190 N HN 0.463 nan 8.380 nan 0.000 0.451 191 R N -0.130 120.406 120.500 0.060 0.000 2.362 191 R HA 0.305 4.645 4.340 0.000 0.000 0.227 191 R C 0.450 176.763 176.300 0.023 0.000 0.905 191 R CA -0.188 55.935 56.100 0.038 0.000 1.067 191 R CB 0.524 30.842 30.300 0.029 0.000 1.078 191 R HN -0.026 nan 8.270 nan 0.000 0.516 192 A N 1.505 124.335 122.820 0.016 0.000 2.450 192 A HA 0.510 4.830 4.320 0.000 0.000 0.255 192 A C 0.428 178.009 177.584 -0.005 0.000 1.096 192 A CA 0.533 52.565 52.037 -0.008 0.000 0.778 192 A CB 0.104 19.080 19.000 -0.040 0.000 1.031 192 A HN 0.367 nan 8.150 nan 0.000 0.494 193 T N 0.065 114.613 114.554 -0.009 0.000 2.930 193 T HA 0.811 5.161 4.350 0.000 0.000 0.290 193 T C 0.976 175.667 174.700 -0.015 0.000 1.052 193 T CA 0.228 62.324 62.100 -0.007 0.000 1.017 193 T CB 0.915 69.781 68.868 -0.003 0.000 1.137 193 T HN 2.470 nan 8.240 nan 0.000 0.511 194 G N -0.317 108.475 108.800 -0.013 0.000 2.527 194 G HA2 0.120 4.080 3.960 0.000 0.000 0.268 194 G HA3 0.120 4.080 3.960 0.000 0.000 0.268 194 G C 1.326 176.213 174.900 -0.022 0.000 1.175 194 G CA 1.994 47.085 45.100 -0.015 0.000 0.962 194 G HN 1.728 nan 8.290 nan 0.000 0.560 195 R N -0.404 120.082 120.500 -0.023 0.000 2.148 195 R HA 0.413 4.753 4.340 0.000 0.000 0.223 195 R C 2.903 179.178 176.300 -0.041 0.000 1.088 195 R CA 2.751 58.834 56.100 -0.028 0.000 0.985 195 R CB -1.851 28.435 30.300 -0.024 0.000 0.880 195 R HN 2.001 nan 8.270 nan 0.000 0.451 196 E N 0.411 120.584 120.200 -0.046 0.000 2.152 196 E HA -0.163 4.187 4.350 0.000 0.000 0.192 196 E C 1.905 178.447 176.600 -0.096 0.000 0.983 196 E CA 1.143 57.504 56.400 -0.065 0.000 0.818 196 E CB -0.447 29.219 29.700 -0.057 0.000 0.758 196 E HN 0.789 nan 8.360 nan 0.000 0.467 197 Q N -0.187 119.567 119.800 -0.078 0.000 2.083 197 Q HA -0.170 4.170 4.340 0.000 0.000 0.198 197 Q C 2.395 178.337 176.000 -0.097 0.000 0.969 197 Q CA 1.786 57.533 55.803 -0.092 0.000 0.838 197 Q CB -0.058 28.657 28.738 -0.039 0.000 0.900 197 Q HN 0.586 nan 8.270 nan 0.000 0.436 198 E N -0.235 119.929 120.200 -0.060 0.000 2.118 198 E HA -0.185 4.165 4.350 0.000 0.000 0.195 198 E C 1.793 178.357 176.600 -0.061 0.000 0.992 198 E CA 1.076 57.449 56.400 -0.044 0.000 0.804 198 E CB -0.400 29.284 29.700 -0.028 0.000 0.741 198 E HN 0.566 nan 8.360 nan 0.000 0.458 199 A N 0.123 122.894 122.820 -0.081 0.000 1.873 199 A HA -0.215 4.105 4.320 0.000 0.000 0.215 199 A C 2.321 179.824 177.584 -0.135 0.000 1.186 199 A CA 1.883 53.867 52.037 -0.087 0.000 0.616 199 A CB -0.702 18.249 19.000 -0.081 0.000 0.823 199 A HN 0.556 nan 8.150 nan 0.000 0.442 200 Q N -0.480 119.172 119.800 -0.248 0.000 2.045 200 Q HA -0.169 4.172 4.340 0.000 0.000 0.206 200 Q C 2.205 178.002 176.000 -0.338 0.000 0.991 200 Q CA 2.061 57.569 55.803 -0.491 0.000 0.851 200 Q CB -0.437 27.723 28.738 -0.963 0.000 0.911 200 Q HN 0.496 nan 8.270 nan 0.000 0.418 201 V N 0.550 120.360 119.914 -0.174 0.000 2.295 201 V HA -0.286 3.834 4.120 0.000 0.000 0.246 201 V C 2.306 178.439 176.094 0.065 0.000 1.049 201 V CA 2.164 64.508 62.300 0.074 0.000 1.024 201 V CB -0.813 31.059 31.823 0.083 0.000 0.648 201 V HN 0.439 nan 8.190 nan 0.000 0.447 202 E N -0.461 119.744 120.200 0.008 0.000 2.058 202 E HA -0.321 4.029 4.350 0.000 0.000 0.194 202 E C 2.419 179.032 176.600 0.022 0.000 0.997 202 E CA 2.148 58.555 56.400 0.012 0.000 0.801 202 E CB -0.631 29.064 29.700 -0.008 0.000 0.746 202 E HN 0.682 nan 8.360 nan 0.000 0.450 203 Q N -0.615 119.190 119.800 0.009 0.000 2.061 203 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 203 Q C 2.486 178.531 176.000 0.075 0.000 0.984 203 Q CA 1.763 57.582 55.803 0.027 0.000 0.846 203 Q CB -0.947 27.794 28.738 0.005 0.000 0.902 203 Q HN 0.634 nan 8.270 nan 0.000 0.421 204 L N -0.007 121.299 121.223 0.139 0.000 2.046 204 L HA 0.001 4.341 4.340 0.000 0.000 0.208 204 L C 2.327 179.267 176.870 0.116 0.000 1.077 204 L CA 1.909 56.864 54.840 0.193 0.000 0.747 204 L CB -0.473 41.809 42.059 0.371 0.000 0.896 204 L HN 0.405 nan 8.230 nan 0.000 0.432 205 L N -0.846 120.434 121.223 0.096 0.000 2.141 205 L HA -0.073 4.267 4.340 0.000 0.000 0.209 205 L C 2.546 179.439 176.870 0.038 0.000 1.094 205 L CA 0.994 55.870 54.840 0.059 0.000 0.763 205 L CB -1.455 40.634 42.059 0.049 0.000 0.908 205 L HN 0.454 nan 8.230 nan 0.000 0.437 206 G N 0.184 109.005 108.800 0.036 0.000 2.446 206 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 206 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 206 G C 1.636 176.549 174.900 0.021 0.000 1.168 206 G CA 0.752 45.865 45.100 0.022 0.000 0.771 206 G HN 0.187 nan 8.290 nan 0.000 0.551 207 M N 0.038 119.658 119.600 0.034 0.000 2.086 207 M HA -0.073 4.407 4.480 0.000 0.000 0.261 207 M C 2.708 179.024 176.300 0.026 0.000 1.067 207 M CA 1.051 56.368 55.300 0.029 0.000 1.116 207 M CB -0.653 31.974 32.600 0.045 0.000 1.348 207 M HN 0.097 nan 8.290 nan 0.000 0.407 208 V N 0.463 120.400 119.914 0.039 0.000 2.332 208 V HA -0.240 3.880 4.120 0.000 0.000 0.248 208 V C 2.461 178.577 176.094 0.036 0.000 1.055 208 V CA 1.774 64.103 62.300 0.048 0.000 1.038 208 V CB -0.720 31.133 31.823 0.051 0.000 0.651 208 V HN 0.426 nan 8.190 nan 0.000 0.450 209 E N 0.423 120.632 120.200 0.016 0.000 2.072 209 E HA -0.149 4.201 4.350 0.000 0.000 0.191 209 E C 2.370 178.971 176.600 0.002 0.000 0.985 209 E CA 1.444 57.846 56.400 0.003 0.000 0.801 209 E CB -0.677 29.021 29.700 -0.004 0.000 0.750 209 E HN 0.619 nan 8.360 nan 0.000 0.452 210 G N 1.430 110.227 108.800 -0.005 0.000 2.440 210 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 210 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 210 G C 1.626 176.498 174.900 -0.047 0.000 1.154 210 G CA 0.812 45.897 45.100 -0.025 0.000 0.767 210 G HN 0.226 nan 8.290 nan 0.000 0.552 211 L N 0.719 121.924 121.223 -0.030 0.000 2.056 211 L HA 0.030 4.370 4.340 0.000 0.000 0.207 211 L C 2.948 179.815 176.870 -0.004 0.000 1.078 211 L CA 1.323 56.130 54.840 -0.054 0.000 0.749 211 L CB -0.559 41.503 42.059 0.005 0.000 0.901 211 L HN 0.084 nan 8.230 nan 0.000 0.433 212 V N -0.391 119.572 119.914 0.081 0.000 2.287 212 V HA -0.320 3.800 4.120 0.000 0.000 0.248 212 V C 2.592 178.736 176.094 0.083 0.000 1.053 212 V CA 2.056 64.447 62.300 0.152 0.000 1.027 212 V CB -0.532 31.371 31.823 0.133 0.000 0.646 212 V HN 0.427 nan 8.190 nan 0.000 0.447 213 L N -0.234 120.999 121.223 0.017 0.000 2.046 213 L HA -0.201 4.139 4.340 0.000 0.000 0.208 213 L C 2.792 179.625 176.870 -0.062 0.000 1.077 213 L CA 1.713 56.547 54.840 -0.011 0.000 0.747 213 L CB -0.615 41.432 42.059 -0.020 0.000 0.896 213 L HN 0.310 nan 8.230 nan 0.000 0.432 214 E N -1.470 118.643 120.200 -0.146 0.000 2.118 214 E HA -0.212 4.138 4.350 0.000 0.000 0.195 214 E C 1.726 178.112 176.600 -0.357 0.000 0.992 214 E CA 1.046 57.279 56.400 -0.280 0.000 0.804 214 E CB -0.441 29.012 29.700 -0.410 0.000 0.741 214 E HN 0.575 nan 8.360 nan 0.000 0.458 215 H N -0.790 118.204 119.070 -0.127 0.000 2.524 215 H HA 0.258 4.814 4.556 0.000 0.000 0.280 215 H C 1.487 176.818 175.328 0.005 0.000 1.018 215 H CA 0.841 56.833 56.048 -0.093 0.000 1.165 215 H CB 0.077 29.770 29.762 -0.116 0.000 1.411 215 H HN 0.320 nan 8.280 nan 0.000 0.569 216 K N 0.442 120.884 120.400 0.071 0.000 3.096 216 K HA -0.209 4.111 4.320 0.000 0.000 0.266 216 K C 1.375 178.033 176.600 0.097 0.000 1.043 216 K CA 1.412 57.738 56.287 0.065 0.000 0.758 216 K CB -3.028 29.503 32.500 0.051 0.000 1.260 216 K HN 0.811 nan 8.250 nan 0.000 0.481 217 G N -2.576 106.303 108.800 0.132 0.000 2.284 217 G HA2 0.195 4.155 3.960 0.000 0.000 0.247 217 G HA3 0.195 4.155 3.960 0.000 0.000 0.247 217 G C 0.997 176.035 174.900 0.231 0.000 1.012 217 G CA 1.185 46.384 45.100 0.166 0.000 0.618 217 G HN 2.448 nan 8.290 nan 0.000 0.521 218 A N 2.419 125.355 122.820 0.192 0.000 2.511 218 A HA 0.543 4.863 4.320 0.000 0.000 0.242 218 A C 0.861 178.560 177.584 0.191 0.000 1.069 218 A CA 0.531 52.624 52.037 0.094 0.000 0.763 218 A CB -0.176 18.868 19.000 0.074 0.000 1.001 218 A HN 1.111 nan 8.150 nan 0.000 0.498 219 H N 0.906 119.994 119.070 0.030 0.000 2.508 219 H HA 0.324 4.880 4.556 0.000 0.000 0.358 219 H C -0.648 174.485 175.328 -0.325 0.000 1.212 219 H CA -0.456 55.486 56.048 -0.177 0.000 1.356 219 H CB 0.387 29.790 29.762 -0.599 0.000 1.525 219 H HN 0.604 nan 8.280 nan 0.000 0.578 220 Y N 1.065 120.893 120.300 -0.786 0.000 2.425 220 Y HA 0.204 4.754 4.550 0.000 0.000 0.331 220 Y C 0.105 175.632 175.900 -0.622 0.000 1.157 220 Y CA 0.476 57.806 58.100 -1.282 0.000 1.372 220 Y CB 0.668 38.241 38.460 -1.478 0.000 1.253 220 Y HN 0.700 nan 8.280 nan 0.000 0.536 221 S N 4.022 119.010 115.700 -1.186 0.000 2.618 221 S HA 0.747 5.217 4.470 0.000 0.000 0.277 221 S C -1.342 172.867 174.600 -0.651 0.000 1.138 221 S CA -0.549 57.292 58.200 -0.599 0.000 0.844 221 S CB 0.992 63.990 63.200 -0.337 0.000 1.127 221 S HN 0.956 nan 8.310 nan 0.000 0.474 222 N N 0.425 119.064 118.700 -0.102 0.000 3.449 222 N HA 0.254 4.994 4.740 0.000 0.000 0.312 222 N C 0.288 175.801 175.510 0.004 0.000 1.582 222 N CA -0.386 52.623 53.050 -0.069 0.000 0.850 222 N CB -0.154 38.362 38.487 0.049 0.000 1.822 222 N HN 0.481 nan 8.380 nan 0.000 0.577 223 E N -0.042 120.144 120.200 -0.023 0.000 2.268 223 E HA -0.045 4.305 4.350 0.000 0.000 0.195 223 E C 1.015 177.557 176.600 -0.097 0.000 0.995 223 E CA 1.169 57.541 56.400 -0.047 0.000 0.836 223 E CB -0.501 29.169 29.700 -0.050 0.000 0.763 223 E HN 0.361 nan 8.360 nan 0.000 0.491 224 V N 0.471 120.274 119.914 -0.185 0.000 2.302 224 V HA -0.212 3.908 4.120 0.000 0.000 0.243 224 V C 2.155 178.079 176.094 -0.283 0.000 1.036 224 V CA 1.586 63.639 62.300 -0.412 0.000 1.020 224 V CB -0.965 30.256 31.823 -1.003 0.000 0.657 224 V HN 0.086 nan 8.190 nan 0.000 0.453 225 Y N 1.242 121.539 120.300 -0.004 0.000 2.193 225 Y HA -0.229 4.321 4.550 0.000 0.000 0.285 225 Y C 2.583 178.485 175.900 0.004 0.000 1.166 225 Y CA 1.700 59.846 58.100 0.076 0.000 1.181 225 Y CB -0.538 37.992 38.460 0.117 0.000 0.976 225 Y HN 0.381 nan 8.280 nan 0.000 0.520 226 E N -0.620 119.650 120.200 0.118 0.000 2.072 226 E HA -0.206 4.144 4.350 0.000 0.000 0.191 226 E C 2.089 178.705 176.600 0.026 0.000 0.985 226 E CA 1.145 57.579 56.400 0.057 0.000 0.801 226 E CB -0.395 29.319 29.700 0.023 0.000 0.750 226 E HN 0.306 nan 8.360 nan 0.000 0.452 227 L N 1.078 122.293 121.223 -0.013 0.000 2.046 227 L HA -0.109 4.231 4.340 0.000 0.000 0.208 227 L C 2.228 179.091 176.870 -0.013 0.000 1.077 227 L CA 1.876 56.700 54.840 -0.027 0.000 0.747 227 L CB -0.571 41.444 42.059 -0.073 0.000 0.896 227 L HN 0.029 nan 8.230 nan 0.000 0.432 228 A N -1.015 121.799 122.820 -0.010 0.000 1.908 228 A HA -0.295 4.025 4.320 0.000 0.000 0.218 228 A C 2.272 179.863 177.584 0.011 0.000 1.181 228 A CA 1.918 53.962 52.037 0.012 0.000 0.627 228 A CB -0.665 18.374 19.000 0.065 0.000 0.818 228 A HN 0.600 nan 8.150 nan 0.000 0.445 229 Q N -0.361 119.456 119.800 0.028 0.000 2.049 229 Q HA -0.070 4.270 4.340 0.000 0.000 0.198 229 Q C 1.869 177.870 176.000 0.003 0.000 0.971 229 Q CA 1.947 57.749 55.803 -0.002 0.000 0.833 229 Q CB -0.537 28.219 28.738 0.030 0.000 0.896 229 Q HN 0.284 nan 8.270 nan 0.000 0.434 230 V N 0.551 120.491 119.914 0.045 0.000 2.324 230 V HA -0.243 3.877 4.120 0.000 0.000 0.250 230 V C 1.730 177.891 176.094 0.113 0.000 1.060 230 V CA 1.683 64.036 62.300 0.088 0.000 1.042 230 V CB -0.410 31.451 31.823 0.063 0.000 0.650 230 V HN 0.397 nan 8.190 nan 0.000 0.450 231 L N 0.633 121.887 121.223 0.053 0.000 2.783 231 L HA 0.158 4.498 4.340 0.000 0.000 0.236 231 L C 2.130 179.000 176.870 -0.000 0.000 1.225 231 L CA 0.040 54.913 54.840 0.056 0.000 1.026 231 L CB -0.355 41.721 42.059 0.027 0.000 1.314 231 L HN 0.397 nan 8.230 nan 0.000 0.489 232 R N -1.333 119.095 120.500 -0.120 0.000 2.236 232 R HA -0.085 4.255 4.340 0.000 0.000 0.208 232 R C 1.147 177.239 176.300 -0.347 0.000 1.036 232 R CA 0.723 56.646 56.100 -0.295 0.000 1.001 232 R CB -0.225 29.800 30.300 -0.458 0.000 0.896 232 R HN 0.349 nan 8.270 nan 0.000 0.464 233 W N 1.388 122.696 121.300 0.014 0.000 2.640 233 W HA 0.374 5.034 4.660 0.000 0.000 0.268 233 W C 1.101 177.625 176.519 0.009 0.000 1.263 233 W CA -0.049 57.303 57.345 0.011 0.000 1.344 233 W CB 0.137 29.602 29.460 0.009 0.000 1.093 233 W HN 0.090 nan 8.180 nan 0.000 0.603 234 A N 0.959 123.895 122.820 0.192 0.000 2.310 234 A HA 0.536 4.856 4.320 0.000 0.000 0.260 234 A C 0.900 178.526 177.584 0.069 0.000 1.112 234 A CA 0.095 52.201 52.037 0.114 0.000 0.804 234 A CB -0.456 18.593 19.000 0.083 0.000 1.081 234 A HN 0.132 nan 8.150 nan 0.000 0.499 235 G N -1.010 107.820 108.800 0.050 0.000 2.594 235 G HA2 0.406 4.366 3.960 0.000 0.000 0.243 235 G HA3 0.406 4.366 3.960 0.000 0.000 0.243 235 G C -1.730 173.182 174.900 0.019 0.000 1.229 235 G CA -0.591 44.528 45.100 0.032 0.000 0.843 235 G HN 0.444 nan 8.290 nan 0.000 0.578 236 P HA 0.071 nan 4.420 nan 0.000 0.221 236 P C 1.933 179.232 177.300 -0.001 0.000 1.150 236 P CA 1.815 64.920 63.100 0.008 0.000 0.800 236 P CB 0.182 31.887 31.700 0.008 0.000 0.787 237 E N 0.618 120.815 120.200 -0.005 0.000 2.028 237 E HA -0.237 4.113 4.350 0.000 0.000 0.191 237 E C 2.038 178.630 176.600 -0.012 0.000 0.988 237 E CA 1.584 57.976 56.400 -0.013 0.000 0.799 237 E CB -1.526 28.166 29.700 -0.013 0.000 0.755 237 E HN 0.242 nan 8.360 nan 0.000 0.447 238 E N 0.049 120.247 120.200 -0.004 0.000 2.106 238 E HA -0.109 4.241 4.350 0.000 0.000 0.192 238 E C 2.170 178.766 176.600 -0.006 0.000 0.984 238 E CA 1.378 57.776 56.400 -0.004 0.000 0.806 238 E CB -0.157 29.546 29.700 0.005 0.000 0.750 238 E HN 0.477 nan 8.360 nan 0.000 0.458 239 R N -0.350 120.149 120.500 -0.001 0.000 2.083 239 R HA -0.162 4.178 4.340 0.000 0.000 0.237 239 R C 2.264 178.556 176.300 -0.014 0.000 1.137 239 R CA 1.544 57.642 56.100 -0.004 0.000 0.951 239 R CB -0.471 29.831 30.300 0.003 0.000 0.851 239 R HN 0.287 nan 8.270 nan 0.000 0.434 240 L N 1.279 122.496 121.223 -0.011 0.000 2.017 240 L HA -0.164 4.176 4.340 0.000 0.000 0.208 240 L C 2.503 179.352 176.870 -0.034 0.000 1.073 240 L CA 1.882 56.712 54.840 -0.016 0.000 0.745 240 L CB -0.670 41.376 42.059 -0.022 0.000 0.894 240 L HN 0.154 nan 8.230 nan 0.000 0.432 241 R N -0.712 119.768 120.500 -0.034 0.000 2.083 241 R HA -0.162 4.178 4.340 0.000 0.000 0.237 241 R C 2.412 178.683 176.300 -0.047 0.000 1.137 241 R CA 1.717 57.794 56.100 -0.039 0.000 0.951 241 R CB -0.160 30.122 30.300 -0.031 0.000 0.851 241 R HN 0.386 nan 8.270 nan 0.000 0.434 242 R N -0.322 120.152 120.500 -0.044 0.000 2.119 242 R HA -0.024 4.316 4.340 0.000 0.000 0.222 242 R C 2.284 178.535 176.300 -0.082 0.000 1.088 242 R CA 1.029 57.097 56.100 -0.053 0.000 0.984 242 R CB -0.107 30.171 30.300 -0.037 0.000 0.884 242 R HN 0.130 nan 8.270 nan 0.000 0.447 243 V N 1.149 121.008 119.914 -0.092 0.000 2.307 243 V HA -0.209 3.911 4.120 0.000 0.000 0.245 243 V C 2.498 178.485 176.094 -0.178 0.000 1.045 243 V CA 1.923 64.131 62.300 -0.153 0.000 1.024 243 V CB -0.637 31.107 31.823 -0.133 0.000 0.651 243 V HN 0.347 nan 8.190 nan 0.000 0.449 244 A N -0.690 122.060 122.820 -0.117 0.000 1.908 244 A HA -0.281 4.039 4.320 0.000 0.000 0.218 244 A C 2.194 179.713 177.584 -0.109 0.000 1.181 244 A CA 2.037 54.011 52.037 -0.105 0.000 0.627 244 A CB -0.540 18.419 19.000 -0.069 0.000 0.818 244 A HN 0.601 nan 8.150 nan 0.000 0.445 245 E N -1.088 119.055 120.200 -0.094 0.000 2.085 245 E HA -0.248 4.102 4.350 0.000 0.000 0.194 245 E C 2.350 178.887 176.600 -0.105 0.000 0.994 245 E CA 1.410 57.759 56.400 -0.085 0.000 0.801 245 E CB -0.107 29.553 29.700 -0.067 0.000 0.743 245 E HN 0.428 nan 8.360 nan 0.000 0.453 246 R N 0.300 120.717 120.500 -0.138 0.000 2.092 246 R HA -0.089 4.251 4.340 0.000 0.000 0.231 246 R C 2.219 178.400 176.300 -0.199 0.000 1.119 246 R CA 0.714 56.715 56.100 -0.165 0.000 0.970 246 R CB -0.490 29.691 30.300 -0.198 0.000 0.864 246 R HN 0.010 nan 8.270 nan 0.000 0.440 247 V N 0.489 120.254 119.914 -0.248 0.000 2.343 247 V HA -0.237 3.883 4.120 0.000 0.000 0.247 247 V C 2.261 178.275 176.094 -0.135 0.000 1.051 247 V CA 1.981 64.143 62.300 -0.230 0.000 1.036 247 V CB -0.888 30.798 31.823 -0.228 0.000 0.654 247 V HN 0.475 nan 8.190 nan 0.000 0.451 248 A N -0.135 122.619 122.820 -0.110 0.000 1.972 248 A HA -0.038 4.282 4.320 0.000 0.000 0.219 248 A C 2.328 179.872 177.584 -0.066 0.000 1.169 248 A CA 1.814 53.804 52.037 -0.078 0.000 0.635 248 A CB -0.577 18.383 19.000 -0.067 0.000 0.810 248 A HN 0.582 nan 8.150 nan 0.000 0.446 249 A N 0.319 123.095 122.820 -0.073 0.000 2.066 249 A HA -0.039 4.281 4.320 0.000 0.000 0.218 249 A C 2.142 179.696 177.584 -0.051 0.000 1.157 249 A CA 1.297 53.299 52.037 -0.058 0.000 0.670 249 A CB -0.339 18.625 19.000 -0.060 0.000 0.804 249 A HN 0.738 nan 8.150 nan 0.000 0.453 250 R N -0.410 120.053 120.500 -0.062 0.000 2.146 250 R HA 0.192 4.533 4.340 0.000 0.000 0.206 250 R C 0.981 177.265 176.300 -0.027 0.000 1.049 250 R CA 0.774 56.848 56.100 -0.043 0.000 1.029 250 R CB -1.062 29.206 30.300 -0.052 0.000 0.949 250 R HN 0.364 nan 8.270 nan 0.000 0.471 251 V N 0.000 119.892 119.914 -0.037 0.000 2.409 251 V HA 0.000 4.120 4.120 0.000 0.000 0.244 251 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 251 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556