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 2wtk_1_F DATA FIRST_RESID 45 DATA SEQUENCE LIGKYLMGDL LGEGSYGKVK EVLDSETLCR RAVKILKKKK LRRIPNGEAN DATA SEQUENCE VKKEIQLLRR LRHKNVIQLV DVLYNXXXXX MYMVMEYCVC GMQEMLDSVP DATA SEQUENCE EKRFPVCQAH GYFCQLIDGL EYLHSQGIVH KDIKPGNLLL TTGGTLKISA DATA SEQUENCE LGVAEALHPF AADDTCRTSQ GSPAFQPPEI ANGLDTFSGF KVDIWSAGVT DATA SEQUENCE LYNITTGLYP FEGXXXXKLF ENIGKGXXAI PGXXXXXLSD LLKGMLEYEP DATA SEQUENCE AKRFSIRQIR QHSWFRKKHP PXEAPVPIPP XXXXXXXXXX XTVVPY 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 45 L HA 0.000 nan 4.340 nan 0.000 0.249 45 L C 0.000 176.841 176.870 -0.048 0.000 1.165 45 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 45 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 46 I N 3.318 123.860 120.570 -0.047 0.000 2.622 46 I HA 0.558 4.728 4.170 -0.000 0.000 0.283 46 I C 0.530 176.659 176.117 0.020 0.000 1.202 46 I CA 0.759 62.004 61.300 -0.091 0.000 1.075 46 I CB 1.197 39.018 38.000 -0.298 0.000 1.274 46 I HN 0.847 nan 8.210 nan 0.000 0.450 47 G N 7.591 116.395 108.800 0.005 0.000 2.596 47 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.304 47 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.304 47 G C 0.237 175.104 174.900 -0.054 0.000 1.189 47 G CA 0.921 46.030 45.100 0.016 0.000 0.986 47 G HN 0.888 nan 8.290 nan 0.000 0.548 48 K N 0.202 120.496 120.400 -0.177 0.000 2.387 48 K HA 0.468 4.788 4.320 -0.000 0.000 0.198 48 K C 0.089 176.496 176.600 -0.322 0.000 1.022 48 K CA 0.153 56.282 56.287 -0.264 0.000 1.128 48 K CB 0.017 32.328 32.500 -0.315 0.000 0.853 48 K HN 0.498 nan 8.250 nan 0.000 0.523 49 Y N 2.064 122.318 120.300 -0.076 0.000 2.327 49 Y HA 0.342 4.892 4.550 -0.000 0.000 0.336 49 Y C 0.286 176.124 175.900 -0.104 0.000 1.035 49 Y CA -1.547 56.500 58.100 -0.089 0.000 1.165 49 Y CB 0.865 39.266 38.460 -0.099 0.000 1.181 49 Y HN 0.014 nan 8.280 nan 0.000 0.494 50 L N 1.844 123.086 121.223 0.031 0.000 2.331 50 L HA 0.718 5.058 4.340 -0.000 0.000 0.275 50 L C -0.594 176.201 176.870 -0.125 0.000 1.022 50 L CA -1.036 53.777 54.840 -0.044 0.000 0.812 50 L CB 1.433 43.463 42.059 -0.049 0.000 1.257 50 L HN 0.450 nan 8.230 nan 0.000 0.435 51 M N 1.788 121.268 119.600 -0.199 0.000 2.291 51 M HA 0.555 5.035 4.480 -0.000 0.000 0.324 51 M C 0.426 176.369 176.300 -0.595 0.000 1.148 51 M CA -0.164 54.983 55.300 -0.256 0.000 1.104 51 M CB 1.342 33.866 32.600 -0.126 0.000 1.483 51 M HN 0.994 nan 8.290 nan 0.000 0.467 52 G N 0.417 108.978 108.800 -0.398 0.000 3.257 52 G HA2 0.459 4.419 3.960 -0.000 0.000 0.205 52 G HA3 0.459 4.419 3.960 -0.000 0.000 0.205 52 G C -1.180 173.676 174.900 -0.073 0.000 1.234 52 G CA -0.471 44.385 45.100 -0.406 0.000 0.918 52 G HN 0.569 nan 8.290 nan 0.000 0.602 53 D N -0.327 120.096 120.400 0.039 0.000 2.348 53 D HA 0.343 4.983 4.640 -0.000 0.000 0.249 53 D C 0.040 176.378 176.300 0.064 0.000 1.110 53 D CA -0.392 53.665 54.000 0.094 0.000 0.967 53 D CB 2.024 42.893 40.800 0.115 0.000 1.139 53 D HN 0.147 nan 8.370 nan 0.000 0.466 54 L N 1.269 122.531 121.223 0.066 0.000 2.499 54 L HA -0.006 4.334 4.340 -0.000 0.000 0.273 54 L C 0.625 177.529 176.870 0.057 0.000 1.195 54 L CA 0.560 55.433 54.840 0.055 0.000 0.882 54 L CB 0.127 42.216 42.059 0.050 0.000 1.133 54 L HN 0.414 nan 8.230 nan 0.000 0.483 55 L N 4.306 125.562 121.223 0.055 0.000 2.425 55 L HA 0.474 4.814 4.340 -0.000 0.000 0.215 55 L C 0.959 177.852 176.870 0.040 0.000 1.065 55 L CA 0.441 55.315 54.840 0.057 0.000 0.842 55 L CB -0.056 42.044 42.059 0.070 0.000 1.033 55 L HN 0.834 nan 8.230 nan 0.000 0.474 56 G N -0.446 108.374 108.800 0.033 0.000 2.451 56 G HA2 0.359 4.319 3.960 -0.000 0.000 0.292 56 G HA3 0.359 4.319 3.960 -0.000 0.000 0.292 56 G C -1.734 173.181 174.900 0.026 0.000 1.427 56 G CA -0.377 44.739 45.100 0.027 0.000 0.792 56 G HN -0.129 nan 8.290 nan 0.000 0.498 57 E N -0.003 120.213 120.200 0.026 0.000 2.646 57 E HA 0.456 4.806 4.350 -0.000 0.000 0.336 57 E C 0.629 177.248 176.600 0.031 0.000 1.027 57 E CA -0.160 56.256 56.400 0.027 0.000 0.765 57 E CB 0.410 30.124 29.700 0.024 0.000 1.545 57 E HN 0.851 nan 8.360 nan 0.000 0.382 58 G N 0.924 109.748 108.800 0.041 0.000 2.608 58 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.212 58 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.212 58 G C 0.870 175.806 174.900 0.060 0.000 1.572 58 G CA 0.434 45.566 45.100 0.053 0.000 1.064 58 G HN 0.418 nan 8.290 nan 0.000 0.556 59 S N -2.070 113.689 115.700 0.098 0.000 2.406 59 S HA 0.035 4.505 4.470 -0.000 0.000 0.224 59 S C 2.094 176.695 174.600 0.002 0.000 1.030 59 S CA 0.881 59.110 58.200 0.049 0.000 0.958 59 S CB -0.365 62.869 63.200 0.057 0.000 0.811 59 S HN 0.463 nan 8.310 nan 0.000 0.489 60 Y N 1.496 121.786 120.300 -0.017 0.000 2.153 60 Y HA 0.393 4.943 4.550 0.000 0.000 0.289 60 Y C 1.627 177.507 175.900 -0.033 0.000 1.119 60 Y CA 0.882 58.968 58.100 -0.024 0.000 1.116 60 Y CB -0.399 38.045 38.460 -0.027 0.000 1.004 60 Y HN 0.419 nan 8.280 nan 0.000 0.501 61 G N -0.969 107.910 108.800 0.132 0.000 2.708 61 G HA2 0.446 4.406 3.960 -0.000 0.000 0.289 61 G HA3 0.446 4.406 3.960 -0.000 0.000 0.289 61 G C -1.539 173.377 174.900 0.027 0.000 1.416 61 G CA -1.091 44.035 45.100 0.044 0.000 0.829 61 G HN -0.129 nan 8.290 nan 0.000 0.480 62 K N -0.164 120.241 120.400 0.007 0.000 2.298 62 K HA 0.454 4.774 4.320 -0.000 0.000 0.280 62 K C -0.611 175.996 176.600 0.011 0.000 1.032 62 K CA -0.337 55.957 56.287 0.013 0.000 0.958 62 K CB 1.945 34.454 32.500 0.014 0.000 0.978 62 K HN 0.121 nan 8.250 nan 0.000 0.472 63 V N 4.238 124.163 119.914 0.019 0.000 2.347 63 V HA 0.201 4.321 4.120 -0.000 0.000 0.280 63 V C -0.189 175.924 176.094 0.031 0.000 1.021 63 V CA -0.688 61.624 62.300 0.019 0.000 0.847 63 V CB 0.996 32.827 31.823 0.013 0.000 0.990 63 V HN 0.661 nan 8.190 nan 0.000 0.444 64 K N 3.017 123.437 120.400 0.034 0.000 2.156 64 K HA 0.497 4.817 4.320 -0.000 0.000 0.250 64 K C -0.127 176.490 176.600 0.028 0.000 0.955 64 K CA -0.777 55.531 56.287 0.034 0.000 0.855 64 K CB 2.397 34.916 32.500 0.031 0.000 1.101 64 K HN 0.832 nan 8.250 nan 0.000 0.434 65 E N 1.510 121.726 120.200 0.027 0.000 2.398 65 E HA 0.177 4.527 4.350 -0.000 0.000 0.263 65 E C -1.110 175.461 176.600 -0.049 0.000 1.046 65 E CA -0.446 55.963 56.400 0.016 0.000 0.908 65 E CB 1.008 30.712 29.700 0.006 0.000 0.963 65 E HN 0.210 nan 8.360 nan 0.000 0.431 66 V N 4.629 124.518 119.914 -0.042 0.000 3.141 66 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 66 V C -1.543 174.540 176.094 -0.018 0.000 1.157 66 V CA -1.076 61.197 62.300 -0.046 0.000 1.041 66 V CB 2.102 33.900 31.823 -0.041 0.000 1.071 66 V HN 0.752 nan 8.190 nan 0.000 0.441 67 L N 3.137 124.371 121.223 0.018 0.000 2.439 67 L HA 0.516 4.856 4.340 -0.000 0.000 0.270 67 L C -0.892 176.010 176.870 0.053 0.000 0.972 67 L CA -0.323 54.523 54.840 0.010 0.000 0.836 67 L CB 1.721 43.748 42.059 -0.054 0.000 1.255 67 L HN 0.794 nan 8.230 nan 0.000 0.404 68 D N 2.378 122.804 120.400 0.043 0.000 2.401 68 D HA -0.004 4.636 4.640 -0.000 0.000 0.254 68 D C 1.082 177.303 176.300 -0.133 0.000 1.192 68 D CA 0.303 54.230 54.000 -0.123 0.000 0.885 68 D CB 1.454 42.195 40.800 -0.099 0.000 1.147 68 D HN 0.664 nan 8.370 nan 0.000 0.478 69 S N 2.502 118.093 115.700 -0.180 0.000 2.496 69 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 69 S C 1.417 175.954 174.600 -0.104 0.000 0.996 69 S CA 0.326 58.457 58.200 -0.115 0.000 0.927 69 S CB 0.242 63.382 63.200 -0.100 0.000 0.774 69 S HN 0.646 nan 8.310 nan 0.000 0.524 70 E N 1.364 121.484 120.200 -0.132 0.000 2.075 70 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 70 E C 1.945 178.500 176.600 -0.075 0.000 0.969 70 E CA 1.440 57.782 56.400 -0.097 0.000 0.815 70 E CB -0.077 29.559 29.700 -0.106 0.000 0.776 70 E HN 0.752 nan 8.360 nan 0.000 0.457 71 T N -1.712 112.794 114.554 -0.081 0.000 3.051 71 T HA 0.131 4.481 4.350 -0.000 0.000 0.255 71 T C 1.297 175.972 174.700 -0.042 0.000 1.085 71 T CA 0.372 62.440 62.100 -0.053 0.000 1.109 71 T CB 0.034 68.874 68.868 -0.046 0.000 0.921 71 T HN 0.309 nan 8.240 nan 0.000 0.488 72 L N -0.547 120.646 121.223 -0.050 0.000 4.351 72 L HA -0.143 4.197 4.340 -0.000 0.000 0.410 72 L C 0.617 177.468 176.870 -0.032 0.000 1.150 72 L CA -0.273 54.543 54.840 -0.040 0.000 0.961 72 L CB -2.876 39.163 42.059 -0.034 0.000 2.130 72 L HN 0.573 nan 8.230 nan 0.000 0.787 73 C N 2.292 121.581 119.300 -0.020 0.000 2.576 73 C HA 0.294 4.753 4.460 -0.000 0.000 0.401 73 C C 1.467 176.456 174.990 -0.002 0.000 1.314 73 C CA -0.510 58.507 59.018 -0.002 0.000 1.855 73 C CB 0.382 28.136 27.740 0.023 0.000 2.537 73 C HN 0.231 nan 8.230 nan 0.000 0.578 74 R N 5.032 125.506 120.500 -0.042 0.000 2.421 74 R HA 0.265 4.605 4.340 -0.000 0.000 0.305 74 R C 0.159 176.458 176.300 -0.002 0.000 1.039 74 R CA 0.312 56.345 56.100 -0.112 0.000 1.003 74 R CB 0.350 30.466 30.300 -0.307 0.000 0.959 74 R HN 0.709 nan 8.270 nan 0.000 0.427 75 R N 0.534 121.052 120.500 0.029 0.000 2.947 75 R HA 0.707 5.047 4.340 -0.000 0.000 0.253 75 R C -1.060 175.301 176.300 0.102 0.000 1.208 75 R CA -1.071 55.091 56.100 0.102 0.000 1.012 75 R CB 1.745 32.105 30.300 0.101 0.000 1.267 75 R HN 0.642 nan 8.270 nan 0.000 0.473 76 A N 0.312 123.171 122.820 0.066 0.000 2.449 76 A HA 0.659 4.979 4.320 -0.000 0.000 0.302 76 A C -1.286 176.277 177.584 -0.035 0.000 1.048 76 A CA -0.585 51.482 52.037 0.050 0.000 0.708 76 A CB 1.759 20.816 19.000 0.096 0.000 1.274 76 A HN 0.227 nan 8.150 nan 0.000 0.410 77 V N 2.016 121.910 119.914 -0.032 0.000 2.444 77 V HA 0.386 4.506 4.120 -0.000 0.000 0.294 77 V C 0.146 176.239 176.094 -0.002 0.000 1.022 77 V CA -0.767 61.510 62.300 -0.039 0.000 0.850 77 V CB 1.547 33.357 31.823 -0.022 0.000 0.992 77 V HN 0.884 nan 8.190 nan 0.000 0.426 78 K N 4.761 125.146 120.400 -0.024 0.000 2.349 78 K HA 0.485 4.805 4.320 -0.000 0.000 0.289 78 K C -0.851 175.709 176.600 -0.066 0.000 1.064 78 K CA -0.222 56.044 56.287 -0.035 0.000 0.947 78 K CB 0.373 32.842 32.500 -0.051 0.000 1.007 78 K HN 0.611 nan 8.250 nan 0.000 0.478 79 I N 6.396 126.918 120.570 -0.081 0.000 2.321 79 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 79 I C -0.589 175.412 176.117 -0.193 0.000 0.998 79 I CA -0.648 60.521 61.300 -0.218 0.000 1.227 79 I CB 1.051 38.970 38.000 -0.135 0.000 1.368 79 I HN 0.361 nan 8.210 nan 0.000 0.466 80 L N 7.096 128.158 121.223 -0.267 0.000 2.343 80 L HA 0.423 4.763 4.340 -0.000 0.000 0.278 80 L C -0.139 176.644 176.870 -0.146 0.000 0.996 80 L CA -0.754 54.003 54.840 -0.138 0.000 0.831 80 L CB 1.259 43.273 42.059 -0.075 0.000 1.232 80 L HN 0.450 nan 8.230 nan 0.000 0.413 81 K N 3.557 123.903 120.400 -0.090 0.000 2.336 81 K HA 0.061 4.381 4.320 -0.000 0.000 0.290 81 K C 0.711 177.288 176.600 -0.039 0.000 1.067 81 K CA -0.183 56.064 56.287 -0.067 0.000 0.962 81 K CB 0.835 33.308 32.500 -0.045 0.000 1.008 81 K HN 0.492 nan 8.250 nan 0.000 0.467 82 K N 2.468 122.849 120.400 -0.032 0.000 2.089 82 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 82 K C 1.281 177.881 176.600 0.001 0.000 1.048 82 K CA 1.546 57.831 56.287 -0.002 0.000 0.926 82 K CB -0.032 32.477 32.500 0.016 0.000 0.714 82 K HN 0.391 nan 8.250 nan 0.000 0.448 83 K N 0.979 121.376 120.400 -0.005 0.000 2.116 83 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 83 K C 2.190 178.779 176.600 -0.017 0.000 1.052 83 K CA 0.731 57.014 56.287 -0.007 0.000 0.952 83 K CB -0.024 32.473 32.500 -0.005 0.000 0.729 83 K HN 0.110 nan 8.250 nan 0.000 0.446 84 K N 1.569 121.953 120.400 -0.026 0.000 2.148 84 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 84 K C 2.100 178.664 176.600 -0.060 0.000 1.050 84 K CA 0.654 56.914 56.287 -0.044 0.000 0.942 84 K CB 0.043 32.514 32.500 -0.049 0.000 0.724 84 K HN 0.088 nan 8.250 nan 0.000 0.446 85 L N 0.378 121.579 121.223 -0.036 0.000 2.012 85 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 85 L C 2.536 179.395 176.870 -0.018 0.000 1.073 85 L CA 1.421 56.249 54.840 -0.019 0.000 0.748 85 L CB -0.423 41.661 42.059 0.041 0.000 0.891 85 L HN 0.213 nan 8.230 nan 0.000 0.431 86 R N -0.449 120.046 120.500 -0.008 0.000 2.159 86 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 86 R C 1.917 178.207 176.300 -0.016 0.000 1.131 86 R CA 0.928 57.026 56.100 -0.004 0.000 0.982 86 R CB -0.084 30.216 30.300 0.001 0.000 0.868 86 R HN 0.321 nan 8.270 nan 0.000 0.453 87 R N 0.142 120.622 120.500 -0.033 0.000 2.393 87 R HA 0.215 4.555 4.340 -0.000 0.000 0.244 87 R C -0.162 176.100 176.300 -0.064 0.000 0.920 87 R CA 0.018 56.095 56.100 -0.040 0.000 1.076 87 R CB 0.504 30.782 30.300 -0.036 0.000 1.119 87 R HN 0.111 nan 8.270 nan 0.000 0.524 88 I N 2.767 123.283 120.570 -0.091 0.000 2.312 88 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 88 I C -2.197 173.883 176.117 -0.061 0.000 1.031 88 I CA -2.353 58.867 61.300 -0.132 0.000 1.293 88 I CB 1.292 39.110 38.000 -0.304 0.000 1.403 88 I HN -0.339 nan 8.210 nan 0.000 0.484 89 P HA -0.006 nan 4.420 nan 0.000 0.260 89 P C -0.236 177.080 177.300 0.027 0.000 1.185 89 P CA 0.459 63.558 63.100 -0.001 0.000 0.763 89 P CB 0.153 31.854 31.700 0.002 0.000 0.776 90 N N 1.365 120.088 118.700 0.038 0.000 2.800 90 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 90 N C 1.293 176.872 175.510 0.115 0.000 1.078 90 N CA 1.305 54.393 53.050 0.064 0.000 0.804 90 N CB -1.938 36.587 38.487 0.064 0.000 1.135 90 N HN 0.602 nan 8.380 nan 0.000 0.565 91 G N 0.755 109.625 108.800 0.116 0.000 2.421 91 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 91 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 91 G C 1.376 176.403 174.900 0.212 0.000 1.171 91 G CA 1.292 46.534 45.100 0.236 0.000 0.775 91 G HN 0.559 nan 8.290 nan 0.000 0.543 92 E N 0.571 120.837 120.200 0.110 0.000 2.051 92 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 92 E C 2.918 179.558 176.600 0.067 0.000 0.991 92 E CA 0.897 57.346 56.400 0.081 0.000 0.799 92 E CB -0.207 29.526 29.700 0.056 0.000 0.748 92 E HN 0.413 nan 8.360 nan 0.000 0.449 93 A N 1.589 124.446 122.820 0.061 0.000 1.898 93 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 93 A C 1.868 179.470 177.584 0.030 0.000 1.181 93 A CA 1.316 53.378 52.037 0.041 0.000 0.620 93 A CB -0.408 18.614 19.000 0.036 0.000 0.819 93 A HN 0.108 nan 8.150 nan 0.000 0.442 94 N N 0.219 118.945 118.700 0.043 0.000 2.149 94 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 94 N C 1.677 177.150 175.510 -0.062 0.000 1.019 94 N CA 1.570 54.616 53.050 -0.007 0.000 0.857 94 N CB -0.531 37.961 38.487 0.009 0.000 0.997 94 N HN 0.270 nan 8.380 nan 0.000 0.426 95 V N 1.054 120.946 119.914 -0.037 0.000 2.244 95 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 95 V C 2.160 178.239 176.094 -0.026 0.000 1.042 95 V CA 1.472 63.738 62.300 -0.058 0.000 1.006 95 V CB -0.413 31.400 31.823 -0.016 0.000 0.641 95 V HN 0.158 nan 8.190 nan 0.000 0.446 96 K N 0.253 120.659 120.400 0.010 0.000 2.127 96 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 96 K C 2.109 178.713 176.600 0.007 0.000 1.047 96 K CA 1.806 58.106 56.287 0.023 0.000 0.927 96 K CB -0.325 32.197 32.500 0.037 0.000 0.716 96 K HN 0.400 nan 8.250 nan 0.000 0.450 97 K N 0.642 121.038 120.400 -0.007 0.000 2.025 97 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 97 K C 2.090 178.672 176.600 -0.029 0.000 1.049 97 K CA 1.770 58.048 56.287 -0.015 0.000 0.933 97 K CB -0.058 32.431 32.500 -0.019 0.000 0.714 97 K HN 0.212 nan 8.250 nan 0.000 0.438 98 E N 0.527 120.695 120.200 -0.052 0.000 2.085 98 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 98 E C 1.888 178.466 176.600 -0.038 0.000 0.994 98 E CA 1.610 57.972 56.400 -0.064 0.000 0.801 98 E CB -0.130 29.507 29.700 -0.106 0.000 0.743 98 E HN 0.380 nan 8.360 nan 0.000 0.453 99 I N 0.895 121.448 120.570 -0.028 0.000 2.208 99 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 99 I C 2.693 178.813 176.117 0.006 0.000 1.097 99 I CA 1.316 62.611 61.300 -0.009 0.000 1.363 99 I CB -0.337 37.665 38.000 0.003 0.000 1.051 99 I HN 0.254 nan 8.210 nan 0.000 0.413 100 Q N 0.407 120.211 119.800 0.006 0.000 2.061 100 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 100 Q C 2.429 178.435 176.000 0.010 0.000 0.984 100 Q CA 1.512 57.321 55.803 0.011 0.000 0.846 100 Q CB -0.173 28.570 28.738 0.008 0.000 0.902 100 Q HN 0.544 nan 8.270 nan 0.000 0.421 101 L N 0.235 121.459 121.223 0.002 0.000 2.005 101 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 101 L C 2.395 179.280 176.870 0.024 0.000 1.072 101 L CA 0.993 55.838 54.840 0.008 0.000 0.744 101 L CB -0.542 41.514 42.059 -0.005 0.000 0.895 101 L HN 0.247 nan 8.230 nan 0.000 0.433 102 L N -0.589 120.644 121.223 0.017 0.000 2.191 102 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 102 L C 2.760 179.651 176.870 0.036 0.000 1.103 102 L CA 0.982 55.840 54.840 0.029 0.000 0.769 102 L CB -0.504 41.562 42.059 0.011 0.000 0.908 102 L HN 0.218 nan 8.230 nan 0.000 0.438 103 R N 0.642 121.159 120.500 0.029 0.000 2.189 103 R HA -0.126 4.213 4.340 -0.000 0.000 0.223 103 R C 1.689 178.014 176.300 0.041 0.000 1.092 103 R CA 1.149 57.269 56.100 0.033 0.000 0.989 103 R CB -0.012 30.306 30.300 0.030 0.000 0.876 103 R HN 0.429 nan 8.270 nan 0.000 0.457 104 R N -0.931 119.597 120.500 0.046 0.000 2.509 104 R HA 0.226 4.566 4.340 -0.000 0.000 0.300 104 R C -0.538 175.815 176.300 0.088 0.000 0.985 104 R CA -0.089 56.043 56.100 0.054 0.000 1.092 104 R CB 0.325 30.647 30.300 0.037 0.000 1.237 104 R HN -0.137 nan 8.270 nan 0.000 0.546 105 L N 1.225 122.515 121.223 0.112 0.000 2.329 105 L HA 0.582 4.922 4.340 -0.000 0.000 0.279 105 L C -0.649 176.327 176.870 0.178 0.000 1.014 105 L CA -0.925 54.039 54.840 0.207 0.000 0.814 105 L CB 1.664 43.844 42.059 0.202 0.000 1.257 105 L HN 0.291 nan 8.230 nan 0.000 0.424 106 R N 3.247 123.876 120.500 0.215 0.000 2.542 106 R HA 0.416 4.756 4.340 -0.000 0.000 0.284 106 R C -1.850 174.314 176.300 -0.227 0.000 1.167 106 R CA -0.491 55.620 56.100 0.018 0.000 1.000 106 R CB 0.893 31.209 30.300 0.027 0.000 1.229 106 R HN 0.818 nan 8.270 nan 0.000 0.416 107 H N 3.705 122.511 119.070 -0.440 0.000 3.094 107 H HA 0.081 4.637 4.556 -0.000 0.000 0.346 107 H C -0.116 175.030 175.328 -0.303 0.000 1.238 107 H CA -0.217 55.470 56.048 -0.602 0.000 1.209 107 H CB 1.786 30.756 29.762 -1.320 0.000 1.911 107 H HN 0.705 nan 8.280 nan 0.000 0.540 108 K N 2.059 122.031 120.400 -0.713 0.000 2.160 108 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 108 K C 0.247 176.763 176.600 -0.139 0.000 1.047 108 K CA 2.205 58.269 56.287 -0.372 0.000 0.930 108 K CB -0.049 32.220 32.500 -0.385 0.000 0.720 108 K HN 0.358 nan 8.250 nan 0.000 0.450 109 N N 0.379 119.126 118.700 0.078 0.000 2.235 109 N HA 0.109 4.849 4.740 -0.000 0.000 0.209 109 N C -1.298 174.274 175.510 0.103 0.000 1.122 109 N CA -0.313 52.820 53.050 0.138 0.000 0.845 109 N CB 1.224 39.826 38.487 0.191 0.000 1.004 109 N HN -0.088 nan 8.380 nan 0.000 0.499 110 V N 1.398 121.365 119.914 0.088 0.000 2.495 110 V HA 0.295 4.415 4.120 -0.000 0.000 0.298 110 V C 0.159 176.272 176.094 0.032 0.000 1.031 110 V CA -1.147 61.195 62.300 0.069 0.000 0.871 110 V CB 1.811 33.702 31.823 0.114 0.000 0.988 110 V HN 0.081 nan 8.190 nan 0.000 0.432 111 I N 3.612 124.197 120.570 0.026 0.000 2.775 111 I HA 0.009 4.179 4.170 -0.000 0.000 0.290 111 I C 0.519 176.642 176.117 0.010 0.000 1.203 111 I CA 0.954 62.258 61.300 0.005 0.000 1.433 111 I CB 0.502 38.500 38.000 -0.003 0.000 1.354 111 I HN 0.811 nan 8.210 nan 0.000 0.579 112 Q N 6.670 126.470 119.800 0.001 0.000 2.278 112 Q HA 0.363 4.703 4.340 -0.000 0.000 0.257 112 Q C -1.340 174.663 176.000 0.003 0.000 0.928 112 Q CA -1.007 54.800 55.803 0.006 0.000 0.932 112 Q CB 1.386 30.126 28.738 0.004 0.000 1.221 112 Q HN 0.668 nan 8.270 nan 0.000 0.434 113 L N 5.175 126.401 121.223 0.006 0.000 2.265 113 L HA 0.195 4.535 4.340 -0.000 0.000 0.288 113 L C -0.283 176.592 176.870 0.008 0.000 1.058 113 L CA 0.306 55.145 54.840 -0.002 0.000 0.809 113 L CB 1.405 43.462 42.059 -0.003 0.000 1.179 113 L HN 0.681 nan 8.230 nan 0.000 0.429 114 V N 3.205 123.122 119.914 0.005 0.000 2.922 114 V HA 0.307 4.427 4.120 -0.000 0.000 0.242 114 V C 0.376 176.496 176.094 0.043 0.000 1.094 114 V CA 0.573 62.891 62.300 0.031 0.000 1.106 114 V CB -0.098 31.756 31.823 0.050 0.000 0.799 114 V HN 0.847 nan 8.190 nan 0.000 0.474 115 D N -1.544 118.861 120.400 0.008 0.000 2.622 115 D HA 0.451 5.091 4.640 -0.000 0.000 0.255 115 D C -1.823 174.455 176.300 -0.037 0.000 1.246 115 D CA -0.052 53.961 54.000 0.021 0.000 0.795 115 D CB 3.229 44.082 40.800 0.089 0.000 1.369 115 D HN -0.115 nan 8.370 nan 0.000 0.425 116 V N 2.320 122.219 119.914 -0.026 0.000 2.569 116 V HA 0.518 4.638 4.120 -0.000 0.000 0.301 116 V C -0.290 175.708 176.094 -0.160 0.000 1.044 116 V CA -0.553 61.677 62.300 -0.117 0.000 0.874 116 V CB 1.682 33.447 31.823 -0.096 0.000 1.002 116 V HN 0.352 nan 8.190 nan 0.000 0.424 117 L N 4.483 125.556 121.223 -0.250 0.000 2.333 117 L HA 0.735 5.075 4.340 -0.000 0.000 0.263 117 L C -0.986 175.739 176.870 -0.241 0.000 1.014 117 L CA -0.629 54.124 54.840 -0.145 0.000 0.820 117 L CB 2.172 44.212 42.059 -0.033 0.000 1.352 117 L HN 0.504 nan 8.230 nan 0.000 0.421 118 Y N -0.764 119.624 120.300 0.147 0.000 3.123 118 Y HA 0.559 5.109 4.550 -0.000 0.000 0.305 118 Y C 0.107 176.101 175.900 0.157 0.000 1.560 118 Y CA -0.726 57.464 58.100 0.151 0.000 1.048 118 Y CB 1.321 39.833 38.460 0.087 0.000 1.380 118 Y HN 0.492 nan 8.280 nan 0.000 0.618 126 Y N 3.932 124.105 120.300 -0.211 0.000 2.331 126 Y HA 0.510 5.060 4.550 -0.000 0.000 0.326 126 Y C -0.592 175.177 175.900 -0.218 0.000 1.020 126 Y CA -0.748 57.242 58.100 -0.182 0.000 1.136 126 Y CB 1.950 40.311 38.460 -0.165 0.000 1.157 126 Y HN 0.511 nan 8.280 nan 0.000 0.444 127 M N 4.461 124.024 119.600 -0.062 0.000 2.063 127 M HA 0.333 4.813 4.480 -0.000 0.000 0.348 127 M C -0.791 175.449 176.300 -0.100 0.000 1.180 127 M CA -0.774 54.473 55.300 -0.090 0.000 1.059 127 M CB 0.857 33.407 32.600 -0.084 0.000 1.544 127 M HN 0.313 nan 8.290 nan 0.000 0.447 128 V N 5.742 125.563 119.914 -0.154 0.000 2.427 128 V HA 0.243 4.363 4.120 -0.000 0.000 0.268 128 V C 0.382 176.410 176.094 -0.110 0.000 1.046 128 V CA -0.040 62.128 62.300 -0.219 0.000 0.970 128 V CB 0.461 32.010 31.823 -0.456 0.000 1.001 128 V HN 0.764 nan 8.190 nan 0.000 0.476 129 M N 3.452 123.008 119.600 -0.074 0.000 2.578 129 M HA 0.434 4.914 4.480 -0.000 0.000 0.321 129 M C 0.212 176.516 176.300 0.005 0.000 1.182 129 M CA -0.773 54.510 55.300 -0.029 0.000 0.965 129 M CB 1.462 34.045 32.600 -0.027 0.000 1.694 129 M HN 0.816 nan 8.290 nan 0.000 0.461 130 E N 1.758 121.970 120.200 0.019 0.000 2.481 130 E HA -0.106 4.244 4.350 -0.000 0.000 0.263 130 E C -1.492 175.151 176.600 0.071 0.000 0.992 130 E CA 0.042 56.472 56.400 0.051 0.000 0.938 130 E CB 0.526 30.243 29.700 0.029 0.000 0.933 130 E HN 0.543 nan 8.360 nan 0.000 0.453 131 Y N 3.734 124.028 120.300 -0.010 0.000 2.359 131 Y HA 0.258 4.808 4.550 -0.000 0.000 0.330 131 Y C -0.900 174.993 175.900 -0.011 0.000 1.143 131 Y CA -0.498 57.595 58.100 -0.011 0.000 1.318 131 Y CB 0.654 39.111 38.460 -0.005 0.000 1.234 131 Y HN 0.495 nan 8.280 nan 0.000 0.522 132 C N 6.911 125.730 119.300 -0.801 0.000 2.441 132 C HA 0.224 4.684 4.460 -0.000 0.000 0.318 132 C C 1.333 175.720 174.990 -1.005 0.000 1.222 132 C CA -1.010 57.561 59.018 -0.745 0.000 1.474 132 C CB 0.869 28.407 27.740 -0.337 0.000 2.125 132 C HN 0.952 nan 8.230 nan 0.000 0.479 133 V N 1.781 121.274 119.914 -0.701 0.000 2.515 133 V HA -0.009 4.111 4.120 -0.000 0.000 0.250 133 V C 0.660 176.656 176.094 -0.162 0.000 1.058 133 V CA 1.965 64.068 62.300 -0.329 0.000 1.064 133 V CB 0.055 31.848 31.823 -0.050 0.000 0.675 133 V HN 0.977 nan 8.190 nan 0.000 0.461 134 C N -1.604 117.597 119.300 -0.164 0.000 3.284 134 C HA 0.679 5.139 4.460 -0.000 0.000 0.338 134 C C 0.309 175.238 174.990 -0.101 0.000 1.237 134 C CA -0.412 58.552 59.018 -0.091 0.000 1.276 134 C CB 0.774 28.489 27.740 -0.041 0.000 1.601 134 C HN 0.549 nan 8.230 nan 0.000 0.494 135 G N 2.473 111.235 108.800 -0.064 0.000 2.437 135 G HA2 0.496 4.456 3.960 -0.000 0.000 0.319 135 G HA3 0.496 4.456 3.960 -0.000 0.000 0.319 135 G C 0.539 175.421 174.900 -0.029 0.000 1.158 135 G CA -0.333 44.731 45.100 -0.060 0.000 0.899 135 G HN 1.029 nan 8.290 nan 0.000 0.502 136 M N 0.276 119.854 119.600 -0.036 0.000 2.080 136 M HA -0.164 4.316 4.480 -0.000 0.000 0.260 136 M C 2.538 178.910 176.300 0.120 0.000 1.068 136 M CA 1.826 57.150 55.300 0.040 0.000 1.109 136 M CB -0.056 32.565 32.600 0.033 0.000 1.342 136 M HN 0.642 nan 8.290 nan 0.000 0.405 137 Q N 0.738 120.580 119.800 0.070 0.000 2.096 137 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 137 Q C 1.592 177.635 176.000 0.072 0.000 0.982 137 Q CA 2.244 58.091 55.803 0.073 0.000 0.850 137 Q CB -0.261 28.519 28.738 0.070 0.000 0.901 137 Q HN 0.623 nan 8.270 nan 0.000 0.422 138 E N -0.844 119.393 120.200 0.062 0.000 2.130 138 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 138 E C 1.888 178.541 176.600 0.087 0.000 0.998 138 E CA 1.603 58.039 56.400 0.061 0.000 0.806 138 E CB -0.102 29.623 29.700 0.042 0.000 0.738 138 E HN 0.466 nan 8.360 nan 0.000 0.459 139 M N -0.126 119.556 119.600 0.137 0.000 2.123 139 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 139 M C 2.250 178.672 176.300 0.203 0.000 1.069 139 M CA 1.176 56.605 55.300 0.215 0.000 1.133 139 M CB -0.211 32.606 32.600 0.362 0.000 1.356 139 M HN 0.094 nan 8.290 nan 0.000 0.415 140 L N 0.037 121.332 121.223 0.122 0.000 2.081 140 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 140 L C 1.831 178.699 176.870 -0.005 0.000 1.080 140 L CA 1.011 55.813 54.840 -0.064 0.000 0.754 140 L CB -0.893 41.057 42.059 -0.181 0.000 0.893 140 L HN 0.284 nan 8.230 nan 0.000 0.433 141 D N -0.707 119.714 120.400 0.035 0.000 2.312 141 D HA -0.100 4.539 4.640 -0.000 0.000 0.211 141 D C 2.318 178.643 176.300 0.043 0.000 0.964 141 D CA 1.392 55.416 54.000 0.040 0.000 0.877 141 D CB 0.084 40.914 40.800 0.050 0.000 0.924 141 D HN 0.408 nan 8.370 nan 0.000 0.515 142 S N -0.491 115.243 115.700 0.057 0.000 2.501 142 S HA 0.041 4.511 4.470 -0.000 0.000 0.220 142 S C 0.851 175.483 174.600 0.052 0.000 0.997 142 S CA -0.253 57.982 58.200 0.058 0.000 0.919 142 S CB -0.074 63.170 63.200 0.072 0.000 0.778 142 S HN 0.041 nan 8.310 nan 0.000 0.523 143 V N -1.962 117.982 119.914 0.050 0.000 2.628 143 V HA 0.588 4.708 4.120 -0.000 0.000 0.306 143 V C -2.272 173.832 176.094 0.017 0.000 1.045 143 V CA -2.298 60.026 62.300 0.040 0.000 0.905 143 V CB 1.320 33.179 31.823 0.060 0.000 0.997 143 V HN -0.139 nan 8.190 nan 0.000 0.436 144 P HA -0.106 nan 4.420 nan 0.000 0.216 144 P C 1.390 178.682 177.300 -0.013 0.000 1.150 144 P CA 1.370 64.471 63.100 0.002 0.000 0.837 144 P CB 0.228 31.931 31.700 0.004 0.000 0.786 145 E N -0.031 120.160 120.200 -0.014 0.000 2.153 145 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 145 E C 0.768 177.326 176.600 -0.069 0.000 0.988 145 E CA 0.819 57.199 56.400 -0.034 0.000 0.811 145 E CB -0.408 29.280 29.700 -0.020 0.000 0.746 145 E HN 0.274 nan 8.360 nan 0.000 0.466 146 K N -0.155 120.201 120.400 -0.073 0.000 3.281 146 K HA -0.233 4.087 4.320 -0.000 0.000 0.295 146 K C 0.041 176.502 176.600 -0.231 0.000 1.233 146 K CA 1.126 57.339 56.287 -0.124 0.000 0.866 146 K CB -0.882 31.552 32.500 -0.112 0.000 1.265 146 K HN 0.319 nan 8.250 nan 0.000 0.482 147 R N -1.315 119.042 120.500 -0.238 0.000 2.781 147 R HA 0.635 4.975 4.340 -0.000 0.000 0.269 147 R C -0.911 175.248 176.300 -0.235 0.000 1.025 147 R CA -1.054 54.846 56.100 -0.334 0.000 0.914 147 R CB 0.802 30.986 30.300 -0.194 0.000 1.236 147 R HN -0.069 nan 8.270 nan 0.000 0.465 148 F N 0.299 120.268 119.950 0.032 0.000 2.432 148 F HA 0.529 5.056 4.527 0.000 0.000 0.329 148 F C -1.775 174.028 175.800 0.005 0.000 1.076 148 F CA -2.763 55.261 58.000 0.040 0.000 1.018 148 F CB 1.668 40.719 39.000 0.085 0.000 1.201 148 F HN 0.237 nan 8.300 nan 0.000 0.489 149 P HA -0.003 nan 4.420 nan 0.000 0.269 149 P C 0.780 178.123 177.300 0.070 0.000 1.209 149 P CA -0.030 63.122 63.100 0.088 0.000 0.776 149 P CB 0.681 32.406 31.700 0.041 0.000 0.876 150 V N 1.679 121.612 119.914 0.032 0.000 2.317 150 V HA -0.338 3.782 4.120 -0.000 0.000 0.251 150 V C 2.432 178.440 176.094 -0.143 0.000 1.065 150 V CA 2.368 64.661 62.300 -0.012 0.000 1.049 150 V CB -1.222 30.575 31.823 -0.043 0.000 0.651 150 V HN 0.785 nan 8.190 nan 0.000 0.450 151 C N -0.651 118.564 119.300 -0.142 0.000 2.429 151 C HA -0.211 4.249 4.460 -0.000 0.000 0.277 151 C C 2.912 177.795 174.990 -0.178 0.000 1.262 151 C CA 1.921 60.844 59.018 -0.159 0.000 1.733 151 C CB -0.832 26.848 27.740 -0.100 0.000 2.010 151 C HN 0.712 nan 8.230 nan 0.000 0.483 152 Q N 0.159 119.830 119.800 -0.214 0.000 2.016 152 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 152 Q C 2.360 178.020 176.000 -0.566 0.000 0.978 152 Q CA 1.946 57.470 55.803 -0.465 0.000 0.833 152 Q CB -0.341 28.133 28.738 -0.441 0.000 0.895 152 Q HN 0.709 nan 8.270 nan 0.000 0.427 153 A N 0.718 123.467 122.820 -0.117 0.000 1.940 153 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 153 A C 2.035 179.743 177.584 0.206 0.000 1.176 153 A CA 1.775 53.936 52.037 0.207 0.000 0.631 153 A CB -1.133 18.085 19.000 0.365 0.000 0.814 153 A HN 0.689 nan 8.150 nan 0.000 0.446 154 H N -0.361 118.674 119.070 -0.059 0.000 2.293 154 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 154 H C 2.347 177.613 175.328 -0.103 0.000 1.082 154 H CA 1.894 57.840 56.048 -0.169 0.000 1.308 154 H CB -0.528 28.878 29.762 -0.595 0.000 1.375 154 H HN 0.397 nan 8.280 nan 0.000 0.495 155 G N 0.135 108.779 108.800 -0.260 0.000 2.491 155 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 155 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 155 G C 1.344 176.185 174.900 -0.098 0.000 1.180 155 G CA 1.133 46.074 45.100 -0.264 0.000 0.774 155 G HN 0.420 nan 8.290 nan 0.000 0.562 156 Y N -0.213 120.063 120.300 -0.039 0.000 2.165 156 Y HA -0.052 4.498 4.550 -0.000 0.000 0.286 156 Y C 2.399 178.340 175.900 0.069 0.000 1.155 156 Y CA 0.417 58.526 58.100 0.014 0.000 1.164 156 Y CB -1.273 37.224 38.460 0.061 0.000 0.978 156 Y HN 0.271 nan 8.280 nan 0.000 0.513 157 F N -0.343 119.691 119.950 0.139 0.000 2.186 157 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 157 F C 2.212 178.058 175.800 0.076 0.000 1.090 157 F CA 1.253 59.340 58.000 0.145 0.000 1.307 157 F CB -0.386 38.763 39.000 0.249 0.000 1.019 157 F HN 0.025 nan 8.300 nan 0.000 0.489 158 C N 0.316 119.532 119.300 -0.141 0.000 2.440 158 C HA -0.139 4.321 4.460 -0.000 0.000 0.278 158 C C 2.665 177.611 174.990 -0.073 0.000 1.295 158 C CA 0.749 59.643 59.018 -0.206 0.000 1.738 158 C CB -1.236 26.225 27.740 -0.465 0.000 1.987 158 C HN 0.518 nan 8.230 nan 0.000 0.492 159 Q N 0.240 120.009 119.800 -0.052 0.000 2.124 159 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 159 Q C 2.222 178.206 176.000 -0.027 0.000 0.977 159 Q CA 1.289 57.089 55.803 -0.005 0.000 0.850 159 Q CB -0.328 28.432 28.738 0.036 0.000 0.901 159 Q HN 0.662 nan 8.270 nan 0.000 0.429 160 L N 0.422 121.597 121.223 -0.079 0.000 2.044 160 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 160 L C 1.999 178.752 176.870 -0.195 0.000 1.075 160 L CA 1.341 56.103 54.840 -0.129 0.000 0.747 160 L CB -0.445 41.539 42.059 -0.125 0.000 0.903 160 L HN 0.101 nan 8.230 nan 0.000 0.435 161 I N 0.316 120.719 120.570 -0.278 0.000 2.194 161 I HA -0.299 3.870 4.170 -0.000 0.000 0.246 161 I C 2.216 178.265 176.117 -0.114 0.000 1.093 161 I CA 1.366 62.542 61.300 -0.206 0.000 1.355 161 I CB -1.502 36.429 38.000 -0.116 0.000 1.046 161 I HN 0.355 nan 8.210 nan 0.000 0.413 162 D N 0.805 121.184 120.400 -0.036 0.000 2.104 162 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 162 D C 2.244 178.480 176.300 -0.106 0.000 0.994 162 D CA 1.714 55.718 54.000 0.006 0.000 0.830 162 D CB -0.458 40.414 40.800 0.121 0.000 0.959 162 D HN 0.398 nan 8.370 nan 0.000 0.452 163 G N 0.742 109.484 108.800 -0.096 0.000 2.404 163 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 163 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 163 G C 1.848 176.635 174.900 -0.188 0.000 1.174 163 G CA 0.149 45.160 45.100 -0.149 0.000 0.780 163 G HN 0.233 nan 8.290 nan 0.000 0.537 164 L N 0.093 121.172 121.223 -0.240 0.000 2.042 164 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 164 L C 2.848 179.388 176.870 -0.551 0.000 1.076 164 L CA 1.793 56.373 54.840 -0.434 0.000 0.749 164 L CB -0.313 41.491 42.059 -0.424 0.000 0.893 164 L HN 0.418 nan 8.230 nan 0.000 0.432 165 E N -0.668 119.330 120.200 -0.337 0.000 2.051 165 E HA -0.309 4.040 4.350 -0.000 0.000 0.192 165 E C 2.180 178.648 176.600 -0.220 0.000 0.991 165 E CA 1.520 57.768 56.400 -0.252 0.000 0.799 165 E CB -0.271 29.346 29.700 -0.140 0.000 0.748 165 E HN 0.432 nan 8.360 nan 0.000 0.449 166 Y N 1.267 121.351 120.300 -0.360 0.000 2.070 166 Y HA -0.252 4.298 4.550 -0.000 0.000 0.280 166 Y C 1.971 177.736 175.900 -0.224 0.000 1.148 166 Y CA 2.010 59.896 58.100 -0.357 0.000 1.125 166 Y CB -0.452 37.556 38.460 -0.754 0.000 0.975 166 Y HN 0.049 nan 8.280 nan 0.000 0.492 167 L N -0.764 120.261 121.223 -0.329 0.000 2.083 167 L HA -0.283 4.057 4.340 -0.000 0.000 0.209 167 L C 2.449 179.218 176.870 -0.168 0.000 1.083 167 L CA 1.832 56.510 54.840 -0.269 0.000 0.752 167 L CB -0.745 41.278 42.059 -0.060 0.000 0.899 167 L HN 0.421 nan 8.230 nan 0.000 0.433 168 H N -1.274 117.600 119.070 -0.326 0.000 2.423 168 H HA -0.122 4.434 4.556 -0.000 0.000 0.297 168 H C 2.529 177.643 175.328 -0.355 0.000 1.075 168 H CA 1.115 56.855 56.048 -0.514 0.000 1.342 168 H CB 0.237 29.379 29.762 -1.034 0.000 1.395 168 H HN 0.395 nan 8.280 nan 0.000 0.530 169 S N 0.516 116.096 115.700 -0.200 0.000 2.428 169 S HA -0.108 4.362 4.470 -0.000 0.000 0.230 169 S C 1.709 176.208 174.600 -0.167 0.000 1.014 169 S CA 0.554 58.658 58.200 -0.161 0.000 0.957 169 S CB 0.134 63.236 63.200 -0.163 0.000 0.784 169 S HN 0.292 nan 8.310 nan 0.000 0.499 170 Q N 0.939 120.576 119.800 -0.271 0.000 2.444 170 Q HA 0.249 4.589 4.340 -0.000 0.000 0.206 170 Q C 1.416 177.380 176.000 -0.061 0.000 0.948 170 Q CA 0.609 56.286 55.803 -0.209 0.000 0.946 170 Q CB -0.624 27.912 28.738 -0.337 0.000 1.027 170 Q HN 0.810 nan 8.270 nan 0.000 0.513 171 G N 1.246 110.066 108.800 0.033 0.000 2.198 171 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 171 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 171 G C 0.043 175.037 174.900 0.156 0.000 1.025 171 G CA -0.053 45.139 45.100 0.152 0.000 0.769 171 G HN 0.258 nan 8.290 nan 0.000 0.507 172 I N 0.785 121.439 120.570 0.140 0.000 2.325 172 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 172 I C 0.655 176.959 176.117 0.311 0.000 1.019 172 I CA -1.043 60.348 61.300 0.150 0.000 1.302 172 I CB 1.359 39.401 38.000 0.071 0.000 1.401 172 I HN -0.118 nan 8.210 nan 0.000 0.485 173 V N 6.624 126.697 119.914 0.265 0.000 2.333 173 V HA 0.147 4.267 4.120 -0.000 0.000 0.274 173 V C 1.382 177.631 176.094 0.258 0.000 1.028 173 V CA -0.490 62.004 62.300 0.324 0.000 0.851 173 V CB 0.964 32.912 31.823 0.210 0.000 1.000 173 V HN 0.720 nan 8.190 nan 0.000 0.456 174 H N 4.823 124.023 119.070 0.216 0.000 2.357 174 H HA -0.061 4.495 4.556 -0.000 0.000 0.301 174 H C 1.579 176.977 175.328 0.116 0.000 1.082 174 H CA 1.963 58.090 56.048 0.131 0.000 1.342 174 H CB 0.373 30.195 29.762 0.100 0.000 1.389 174 H HN 0.776 nan 8.280 nan 0.000 0.511 175 K N -1.029 119.583 120.400 0.354 0.000 3.606 175 K HA -0.201 4.119 4.320 -0.000 0.000 0.289 175 K C -0.134 176.632 176.600 0.277 0.000 1.221 175 K CA 1.404 57.849 56.287 0.264 0.000 1.028 175 K CB -1.038 31.564 32.500 0.170 0.000 1.299 175 K HN 0.284 nan 8.250 nan 0.000 0.454 176 D N 0.585 121.248 120.400 0.438 0.000 2.895 176 D HA 0.181 4.821 4.640 -0.000 0.000 0.350 176 D C -0.638 175.707 176.300 0.075 0.000 1.389 176 D CA -0.292 53.862 54.000 0.257 0.000 0.812 176 D CB 0.359 41.279 40.800 0.200 0.000 1.164 176 D HN 0.043 nan 8.370 nan 0.000 0.455 177 I N 2.478 123.030 120.570 -0.030 0.000 2.581 177 I HA 0.111 4.281 4.170 -0.000 0.000 0.285 177 I C 0.640 176.634 176.117 -0.205 0.000 1.129 177 I CA 0.529 61.707 61.300 -0.204 0.000 1.397 177 I CB -0.267 37.678 38.000 -0.092 0.000 1.399 177 I HN 0.208 nan 8.210 nan 0.000 0.537 178 K N 6.399 126.617 120.400 -0.305 0.000 2.625 178 K HA 0.455 4.775 4.320 -0.000 0.000 0.284 178 K C -2.956 173.521 176.600 -0.206 0.000 0.984 178 K CA -1.218 54.762 56.287 -0.511 0.000 0.865 178 K CB 1.492 33.278 32.500 -1.190 0.000 1.468 178 K HN -0.104 nan 8.250 nan 0.000 0.407 179 P HA -0.128 nan 4.420 nan 0.000 0.218 179 P C 1.172 178.458 177.300 -0.023 0.000 1.148 179 P CA 1.915 65.025 63.100 0.017 0.000 0.822 179 P CB 0.016 31.780 31.700 0.106 0.000 0.784 180 G N -0.941 107.829 108.800 -0.050 0.000 2.509 180 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 180 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 180 G C 1.327 176.199 174.900 -0.047 0.000 1.124 180 G CA 0.478 45.556 45.100 -0.035 0.000 0.776 180 G HN 0.250 nan 8.290 nan 0.000 0.547 181 N N -0.220 118.437 118.700 -0.073 0.000 2.236 181 N HA 0.180 4.920 4.740 -0.000 0.000 0.196 181 N C -0.003 175.471 175.510 -0.060 0.000 1.114 181 N CA 0.043 53.062 53.050 -0.051 0.000 0.859 181 N CB 0.558 39.015 38.487 -0.050 0.000 0.982 181 N HN 0.218 nan 8.380 nan 0.000 0.493 182 L N 1.543 122.724 121.223 -0.071 0.000 2.294 182 L HA 0.478 4.818 4.340 -0.000 0.000 0.283 182 L C -0.279 176.533 176.870 -0.096 0.000 1.015 182 L CA -0.449 54.343 54.840 -0.080 0.000 0.831 182 L CB 1.222 43.234 42.059 -0.077 0.000 1.217 182 L HN -0.246 nan 8.230 nan 0.000 0.420 183 L N 3.844 125.008 121.223 -0.098 0.000 2.358 183 L HA 0.634 4.974 4.340 -0.000 0.000 0.268 183 L C -0.414 176.368 176.870 -0.147 0.000 1.032 183 L CA -0.733 54.036 54.840 -0.119 0.000 0.805 183 L CB 1.701 43.694 42.059 -0.110 0.000 1.253 183 L HN 0.440 nan 8.230 nan 0.000 0.452 184 L N 0.420 121.546 121.223 -0.163 0.000 2.385 184 L HA 0.437 4.777 4.340 -0.000 0.000 0.273 184 L C 0.162 176.945 176.870 -0.145 0.000 0.990 184 L CA -0.607 54.142 54.840 -0.152 0.000 0.821 184 L CB 2.228 44.187 42.059 -0.167 0.000 1.279 184 L HN 0.714 nan 8.230 nan 0.000 0.412 185 T N -2.814 111.677 114.554 -0.104 0.000 2.754 185 T HA 0.063 4.413 4.350 -0.000 0.000 0.286 185 T C 1.339 176.013 174.700 -0.043 0.000 0.997 185 T CA 0.056 62.105 62.100 -0.084 0.000 0.982 185 T CB 0.892 69.738 68.868 -0.037 0.000 1.027 185 T HN 0.768 nan 8.240 nan 0.000 0.529 186 T N -2.979 111.581 114.554 0.010 0.000 2.962 186 T HA 0.103 4.453 4.350 -0.000 0.000 0.270 186 T C 1.898 176.613 174.700 0.026 0.000 1.088 186 T CA 0.703 62.829 62.100 0.042 0.000 1.127 186 T CB -0.797 68.131 68.868 0.099 0.000 0.883 186 T HN 0.841 nan 8.240 nan 0.000 0.493 187 G N 0.247 109.057 108.800 0.016 0.000 3.233 187 G HA2 0.435 4.395 3.960 -0.000 0.000 0.227 187 G HA3 0.435 4.395 3.960 -0.000 0.000 0.227 187 G C 1.142 176.046 174.900 0.007 0.000 1.175 187 G CA -0.146 44.960 45.100 0.009 0.000 0.781 187 G HN 1.066 nan 8.290 nan 0.000 0.542 188 G N -0.098 108.708 108.800 0.011 0.000 2.179 188 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 188 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 188 G C 0.328 175.249 174.900 0.035 0.000 1.010 188 G CA 0.447 45.567 45.100 0.035 0.000 0.736 188 G HN 0.611 nan 8.290 nan 0.000 0.513 189 T N 0.695 115.248 114.554 -0.001 0.000 2.749 189 T HA 0.498 4.848 4.350 -0.000 0.000 0.295 189 T C 0.603 175.286 174.700 -0.029 0.000 0.936 189 T CA -0.351 61.743 62.100 -0.011 0.000 1.060 189 T CB 2.060 70.912 68.868 -0.028 0.000 0.904 189 T HN 0.556 nan 8.240 nan 0.000 0.500 190 L N 4.070 125.283 121.223 -0.017 0.000 2.367 190 L HA 0.361 4.701 4.340 -0.000 0.000 0.275 190 L C -0.233 176.612 176.870 -0.041 0.000 1.129 190 L CA -0.180 54.629 54.840 -0.052 0.000 0.839 190 L CB 0.218 42.257 42.059 -0.034 0.000 1.133 190 L HN 0.357 nan 8.230 nan 0.000 0.453 191 K N 7.207 127.573 120.400 -0.056 0.000 2.450 191 K HA 0.414 4.734 4.320 -0.000 0.000 0.257 191 K C -0.768 175.814 176.600 -0.029 0.000 0.953 191 K CA -0.461 55.806 56.287 -0.034 0.000 0.844 191 K CB 1.871 34.346 32.500 -0.042 0.000 1.103 191 K HN 0.598 nan 8.250 nan 0.000 0.429 192 I N 1.736 122.303 120.570 -0.006 0.000 2.517 192 I HA -0.004 4.166 4.170 -0.000 0.000 0.285 192 I C 0.977 177.125 176.117 0.052 0.000 1.106 192 I CA 0.433 61.733 61.300 -0.000 0.000 1.402 192 I CB 0.737 38.738 38.000 0.002 0.000 1.399 192 I HN 0.491 nan 8.210 nan 0.000 0.535 193 S N 4.506 120.241 115.700 0.060 0.000 2.801 193 S HA 0.777 5.247 4.470 -0.000 0.000 0.312 193 S C -0.031 174.653 174.600 0.140 0.000 1.112 193 S CA 0.100 58.340 58.200 0.066 0.000 0.943 193 S CB 1.422 64.626 63.200 0.006 0.000 1.269 193 S HN 0.965 nan 8.310 nan 0.000 0.558 194 A N 1.040 123.885 122.820 0.041 0.000 2.416 194 A HA -0.088 4.232 4.320 -0.000 0.000 0.293 194 A C 0.489 178.027 177.584 -0.078 0.000 1.452 194 A CA 0.468 52.503 52.037 -0.005 0.000 0.738 194 A CB -2.235 16.780 19.000 0.025 0.000 1.123 194 A HN 0.712 nan 8.150 nan 0.000 0.389 195 L N 0.199 121.333 121.223 -0.147 0.000 2.660 195 L HA 0.021 4.361 4.340 -0.000 0.000 0.238 195 L C 2.267 178.993 176.870 -0.240 0.000 1.161 195 L CA 1.116 55.780 54.840 -0.293 0.000 0.937 195 L CB -1.348 40.617 42.059 -0.157 0.000 1.122 195 L HN 0.819 nan 8.230 nan 0.000 0.435 196 G N 1.250 109.922 108.800 -0.213 0.000 2.513 196 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 196 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 196 G C 1.249 176.069 174.900 -0.133 0.000 1.160 196 G CA 1.417 46.393 45.100 -0.206 0.000 0.767 196 G HN 0.417 nan 8.290 nan 0.000 0.571 197 V N -2.569 117.278 119.914 -0.112 0.000 3.121 197 V HA 0.787 4.907 4.120 -0.000 0.000 0.344 197 V C 0.832 176.896 176.094 -0.050 0.000 1.390 197 V CA -0.482 61.791 62.300 -0.044 0.000 1.177 197 V CB -0.356 31.477 31.823 0.018 0.000 1.163 197 V HN 0.458 nan 8.190 nan 0.000 0.484 198 A N 0.584 123.337 122.820 -0.112 0.000 2.371 198 A HA 0.555 4.875 4.320 -0.000 0.000 0.257 198 A C 0.141 177.713 177.584 -0.020 0.000 1.089 198 A CA -0.222 51.764 52.037 -0.084 0.000 0.794 198 A CB 0.442 19.350 19.000 -0.152 0.000 1.029 198 A HN 0.640 nan 8.150 nan 0.000 0.488 199 E N 1.235 121.446 120.200 0.018 0.000 2.114 199 E HA 0.504 4.854 4.350 -0.000 0.000 0.266 199 E C -0.357 176.259 176.600 0.027 0.000 0.896 199 E CA -0.636 55.773 56.400 0.016 0.000 0.750 199 E CB 1.122 30.828 29.700 0.010 0.000 1.121 199 E HN 0.797 nan 8.360 nan 0.000 0.413 200 A N 5.778 128.608 122.820 0.015 0.000 2.396 200 A HA 0.276 4.596 4.320 -0.000 0.000 0.279 200 A C -0.093 177.503 177.584 0.021 0.000 1.165 200 A CA -0.293 51.756 52.037 0.020 0.000 0.824 200 A CB -0.012 18.991 19.000 0.004 0.000 1.100 200 A HN 0.689 nan 8.150 nan 0.000 0.516 201 L N 2.652 123.894 121.223 0.031 0.000 2.436 201 L HA 0.205 4.545 4.340 -0.000 0.000 0.265 201 L C 1.107 178.018 176.870 0.068 0.000 1.168 201 L CA -0.620 54.239 54.840 0.031 0.000 0.815 201 L CB 0.369 42.425 42.059 -0.004 0.000 1.109 201 L HN 0.718 nan 8.230 nan 0.000 0.462 202 H N 3.152 122.224 119.070 0.004 0.000 2.722 202 H HA 0.103 4.659 4.556 -0.000 0.000 0.328 202 H C -1.848 173.511 175.328 0.051 0.000 1.067 202 H CA -1.658 54.420 56.048 0.049 0.000 1.447 202 H CB 1.658 31.457 29.762 0.062 0.000 1.469 202 H HN 0.318 nan 8.280 nan 0.000 0.544 203 P HA -0.102 nan 4.420 nan 0.000 0.226 203 P C 0.233 177.463 177.300 -0.117 0.000 1.146 203 P CA 1.227 64.310 63.100 -0.028 0.000 0.773 203 P CB -0.060 31.587 31.700 -0.089 0.000 0.772 204 F N -1.829 118.360 119.950 0.399 0.000 2.706 204 F HA 0.373 4.900 4.527 -0.000 0.000 0.313 204 F C 1.226 177.046 175.800 0.033 0.000 1.096 204 F CA -0.635 57.477 58.000 0.187 0.000 1.219 204 F CB -0.108 38.987 39.000 0.159 0.000 1.051 204 F HN -0.265 nan 8.300 nan 0.000 0.568 205 A N 0.713 123.634 122.820 0.169 0.000 2.520 205 A HA 0.447 4.767 4.320 -0.000 0.000 0.245 205 A C 1.470 179.056 177.584 0.004 0.000 1.072 205 A CA 0.603 52.657 52.037 0.029 0.000 0.761 205 A CB 0.274 19.282 19.000 0.012 0.000 1.004 205 A HN 0.402 nan 8.150 nan 0.000 0.499 206 A N 2.180 124.989 122.820 -0.018 0.000 1.897 206 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 206 A C 0.910 178.464 177.584 -0.050 0.000 1.181 206 A CA 1.340 53.362 52.037 -0.025 0.000 0.620 206 A CB -0.133 18.854 19.000 -0.021 0.000 0.821 206 A HN 0.795 nan 8.150 nan 0.000 0.443 207 D N -0.689 119.662 120.400 -0.081 0.000 2.384 207 D HA 0.291 4.931 4.640 -0.000 0.000 0.250 207 D C -0.592 175.580 176.300 -0.213 0.000 1.029 207 D CA -0.262 53.660 54.000 -0.131 0.000 0.990 207 D CB 0.944 41.670 40.800 -0.125 0.000 1.175 207 D HN 0.299 nan 8.370 nan 0.000 0.532 208 D N -0.700 119.486 120.400 -0.357 0.000 2.413 208 D HA -0.022 4.618 4.640 -0.000 0.000 0.237 208 D C -0.101 175.954 176.300 -0.407 0.000 1.171 208 D CA -0.189 53.465 54.000 -0.576 0.000 0.839 208 D CB -0.731 39.284 40.800 -1.308 0.000 0.950 208 D HN -0.035 nan 8.370 nan 0.000 0.499 209 T N 0.597 114.980 114.554 -0.286 0.000 2.908 209 T HA 0.145 4.495 4.350 -0.000 0.000 0.301 209 T C 0.205 174.704 174.700 -0.335 0.000 1.019 209 T CA 0.033 61.965 62.100 -0.279 0.000 1.152 209 T CB 0.526 69.267 68.868 -0.212 0.000 0.966 209 T HN 0.332 nan 8.240 nan 0.000 0.540 210 C N 2.810 121.794 119.300 -0.527 0.000 3.028 210 C HA 0.683 5.143 4.460 -0.000 0.000 0.338 210 C C 1.551 176.049 174.990 -0.820 0.000 1.366 210 C CA -0.800 57.849 59.018 -0.615 0.000 1.610 210 C CB 2.259 29.659 27.740 -0.566 0.000 2.063 210 C HN 1.044 nan 8.230 nan 0.000 0.463 211 R N -0.651 119.508 120.500 -0.568 0.000 2.769 211 R HA 0.134 4.474 4.340 -0.000 0.000 0.191 211 R C 0.110 176.343 176.300 -0.111 0.000 0.881 211 R CA 0.542 56.430 56.100 -0.353 0.000 1.133 211 R CB 0.431 30.612 30.300 -0.198 0.000 1.607 211 R HN 0.909 nan 8.270 nan 0.000 0.613 212 T N -1.233 113.307 114.554 -0.023 0.000 2.940 212 T HA 0.476 4.826 4.350 -0.000 0.000 0.288 212 T C 0.655 175.464 174.700 0.182 0.000 1.033 212 T CA -0.670 61.477 62.100 0.078 0.000 1.033 212 T CB 2.136 71.024 68.868 0.034 0.000 1.079 212 T HN 0.030 nan 8.240 nan 0.000 0.496 213 S N 0.761 116.535 115.700 0.123 0.000 2.650 213 S HA 0.048 4.518 4.470 -0.000 0.000 0.182 213 S C 0.818 175.480 174.600 0.103 0.000 0.832 213 S CA -0.269 57.990 58.200 0.098 0.000 0.860 213 S CB -0.540 62.665 63.200 0.008 0.000 0.818 213 S HN 0.797 nan 8.310 nan 0.000 0.600 214 Q N 0.419 120.278 119.800 0.099 0.000 2.222 214 Q HA -0.177 4.163 4.340 -0.000 0.000 0.207 214 Q C 0.687 176.757 176.000 0.116 0.000 0.743 214 Q CA 1.245 57.111 55.803 0.105 0.000 1.425 214 Q CB -2.590 26.198 28.738 0.085 0.000 1.853 214 Q HN 0.670 nan 8.270 nan 0.000 0.628 215 G N 0.213 109.092 108.800 0.131 0.000 2.653 215 G HA2 0.319 4.279 3.960 -0.000 0.000 0.265 215 G HA3 0.319 4.279 3.960 -0.000 0.000 0.265 215 G C -0.226 174.762 174.900 0.147 0.000 1.237 215 G CA -0.071 45.114 45.100 0.141 0.000 0.946 215 G HN 0.144 nan 8.290 nan 0.000 0.522 216 S N 1.257 117.037 115.700 0.134 0.000 2.533 216 S HA 0.163 4.633 4.470 -0.000 0.000 0.282 216 S C -1.215 173.501 174.600 0.194 0.000 1.304 216 S CA -0.654 57.624 58.200 0.130 0.000 1.063 216 S CB 1.588 64.829 63.200 0.069 0.000 0.881 216 S HN 0.360 nan 8.310 nan 0.000 0.493 217 P HA -0.140 nan 4.420 nan 0.000 0.215 217 P C 1.311 178.616 177.300 0.008 0.000 1.157 217 P CA 1.303 64.379 63.100 -0.040 0.000 0.874 217 P CB 0.068 31.621 31.700 -0.245 0.000 0.790 218 A N -1.564 121.295 122.820 0.066 0.000 1.969 218 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 218 A C 1.696 179.292 177.584 0.020 0.000 1.169 218 A CA 1.270 53.291 52.037 -0.027 0.000 0.635 218 A CB -1.667 17.208 19.000 -0.209 0.000 0.810 218 A HN 0.172 nan 8.150 nan 0.000 0.445 219 F N -0.613 119.418 119.950 0.134 0.000 2.732 219 F HA 0.212 4.739 4.527 -0.000 0.000 0.303 219 F C 0.987 176.994 175.800 0.345 0.000 1.110 219 F CA -0.183 57.965 58.000 0.248 0.000 1.355 219 F CB 0.080 39.189 39.000 0.181 0.000 1.081 219 F HN 0.139 nan 8.300 nan 0.000 0.565 220 Q N 2.298 122.304 119.800 0.345 0.000 2.293 220 Q HA 0.212 4.552 4.340 -0.000 0.000 0.251 220 Q C -2.105 173.691 176.000 -0.341 0.000 0.930 220 Q CA -2.098 53.766 55.803 0.102 0.000 0.893 220 Q CB 0.776 29.638 28.738 0.207 0.000 1.215 220 Q HN -0.075 nan 8.270 nan 0.000 0.425 221 P HA 0.179 nan 4.420 nan 0.000 0.289 221 P C -2.338 174.263 177.300 -1.166 0.000 1.299 221 P CA -1.318 60.661 63.100 -1.869 0.000 0.766 221 P CB 0.371 31.329 31.700 -1.236 0.000 1.226 222 P HA 0.021 nan 4.420 nan 0.000 0.231 222 P C 1.113 178.075 177.300 -0.564 0.000 1.168 222 P CA 1.065 63.772 63.100 -0.655 0.000 0.779 222 P CB -0.034 31.362 31.700 -0.506 0.000 0.844 223 E N -0.335 119.474 120.200 -0.652 0.000 2.153 223 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 223 E C 1.761 178.000 176.600 -0.601 0.000 0.988 223 E CA 1.076 57.124 56.400 -0.587 0.000 0.811 223 E CB -0.612 28.665 29.700 -0.706 0.000 0.746 223 E HN 0.297 nan 8.360 nan 0.000 0.466 224 I N -0.113 120.045 120.570 -0.686 0.000 2.867 224 I HA 0.035 4.205 4.170 -0.000 0.000 0.265 224 I C 1.569 177.283 176.117 -0.673 0.000 1.162 224 I CA 0.263 61.181 61.300 -0.636 0.000 1.471 224 I CB 0.045 37.683 38.000 -0.604 0.000 1.123 224 I HN -0.015 nan 8.210 nan 0.000 0.440 225 A N 0.855 123.316 122.820 -0.598 0.000 2.233 225 A HA 0.043 4.362 4.320 -0.000 0.000 0.230 225 A C 1.047 178.443 177.584 -0.313 0.000 1.347 225 A CA 0.752 52.492 52.037 -0.495 0.000 1.087 225 A CB -0.672 18.223 19.000 -0.175 0.000 0.871 225 A HN 0.451 nan 8.150 nan 0.000 0.519 226 N N -2.409 116.094 118.700 -0.328 0.000 1.850 226 N HA 0.119 4.859 4.740 -0.000 0.000 0.230 226 N C 1.145 176.554 175.510 -0.168 0.000 1.419 226 N CA 1.044 53.977 53.050 -0.196 0.000 0.762 226 N CB 0.939 39.333 38.487 -0.154 0.000 1.047 226 N HN 0.544 nan 8.380 nan 0.000 0.503 227 G N 2.040 110.716 108.800 -0.207 0.000 5.219 227 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.267 227 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.267 227 G C 0.490 175.366 174.900 -0.040 0.000 1.495 227 G CA 0.360 45.389 45.100 -0.118 0.000 0.988 227 G HN 0.210 nan 8.290 nan 0.000 0.707 228 L N -1.407 119.794 121.223 -0.036 0.000 3.370 228 L HA -0.349 3.991 4.340 -0.000 0.000 0.308 228 L C 1.427 178.314 176.870 0.027 0.000 4.222 228 L CA 2.847 57.690 54.840 0.006 0.000 1.163 228 L CB -1.429 40.645 42.059 0.026 0.000 3.373 228 L HN 1.005 nan 8.230 nan 0.000 0.809 229 D N -1.614 118.825 120.400 0.066 0.000 1.693 229 D HA -0.120 4.520 4.640 -0.000 0.000 0.249 229 D C 0.336 176.571 176.300 -0.109 0.000 0.851 229 D CA 1.504 55.495 54.000 -0.015 0.000 1.265 229 D CB -0.563 40.217 40.800 -0.033 0.000 1.446 229 D HN 0.613 nan 8.370 nan 0.000 0.757 230 T N -0.223 114.269 114.554 -0.105 0.000 2.921 230 T HA 0.678 5.028 4.350 -0.000 0.000 0.297 230 T C -0.462 174.155 174.700 -0.138 0.000 1.013 230 T CA -0.699 61.245 62.100 -0.260 0.000 0.990 230 T CB 1.823 70.574 68.868 -0.195 0.000 1.023 230 T HN 0.257 nan 8.240 nan 0.000 0.447 231 F N -0.637 119.247 119.950 -0.110 0.000 2.645 231 F HA 0.784 5.311 4.527 -0.000 0.000 0.310 231 F C -0.050 175.673 175.800 -0.129 0.000 1.102 231 F CA -1.477 56.452 58.000 -0.119 0.000 0.952 231 F CB 1.231 40.151 39.000 -0.133 0.000 1.326 231 F HN 0.630 nan 8.300 nan 0.000 0.456 232 S N 0.790 116.551 115.700 0.102 0.000 2.515 232 S HA 0.329 4.799 4.470 -0.000 0.000 0.285 232 S C 1.200 175.851 174.600 0.086 0.000 1.265 232 S CA 0.228 58.419 58.200 -0.016 0.000 1.079 232 S CB 0.362 63.555 63.200 -0.013 0.000 0.877 232 S HN 1.141 nan 8.310 nan 0.000 0.493 233 G N 4.602 113.340 108.800 -0.103 0.000 2.402 233 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.216 233 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.216 233 G C 0.993 175.949 174.900 0.094 0.000 1.162 233 G CA 0.490 45.594 45.100 0.006 0.000 0.777 233 G HN 0.726 nan 8.290 nan 0.000 0.539 234 F N 1.710 121.598 119.950 -0.103 0.000 2.102 234 F HA 0.049 4.576 4.527 0.000 0.000 0.298 234 F C 2.574 178.400 175.800 0.044 0.000 1.105 234 F CA 0.703 58.562 58.000 -0.235 0.000 1.239 234 F CB -0.535 38.232 39.000 -0.389 0.000 0.991 234 F HN 0.047 nan 8.300 nan 0.000 0.474 235 K N 0.228 120.777 120.400 0.249 0.000 2.280 235 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 235 K C 2.189 178.917 176.600 0.213 0.000 1.047 235 K CA 0.777 57.196 56.287 0.221 0.000 0.942 235 K CB -0.713 31.877 32.500 0.150 0.000 0.739 235 K HN 0.213 nan 8.250 nan 0.000 0.457 236 V N 1.830 121.856 119.914 0.187 0.000 2.379 236 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 236 V C 1.673 177.929 176.094 0.271 0.000 1.044 236 V CA 1.778 64.169 62.300 0.152 0.000 1.036 236 V CB -0.343 31.540 31.823 0.099 0.000 0.664 236 V HN 0.206 nan 8.190 nan 0.000 0.453 237 D N 0.134 120.727 120.400 0.322 0.000 2.123 237 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 237 D C 2.031 178.526 176.300 0.325 0.000 0.992 237 D CA 1.393 55.602 54.000 0.349 0.000 0.833 237 D CB -0.210 40.883 40.800 0.488 0.000 0.954 237 D HN 0.397 nan 8.370 nan 0.000 0.455 238 I N 0.247 121.020 120.570 0.339 0.000 2.179 238 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 238 I C 2.501 178.812 176.117 0.324 0.000 1.088 238 I CA 0.803 62.291 61.300 0.312 0.000 1.357 238 I CB -0.257 37.925 38.000 0.303 0.000 1.051 238 I HN 0.205 nan 8.210 nan 0.000 0.409 239 W N 2.062 123.451 121.300 0.148 0.000 2.321 239 W HA -0.250 4.410 4.660 -0.000 0.000 0.306 239 W C 2.457 179.071 176.519 0.158 0.000 1.217 239 W CA 2.064 59.480 57.345 0.117 0.000 1.257 239 W CB -0.478 29.013 29.460 0.053 0.000 1.145 239 W HN 0.114 nan 8.180 nan 0.000 0.509 240 S N 0.978 116.963 115.700 0.475 0.000 2.368 240 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 240 S C 2.202 177.007 174.600 0.342 0.000 1.029 240 S CA 1.656 60.120 58.200 0.441 0.000 0.988 240 S CB -0.874 62.564 63.200 0.396 0.000 0.838 240 S HN 0.354 nan 8.310 nan 0.000 0.462 241 A N 1.640 124.626 122.820 0.278 0.000 1.908 241 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 241 A C 2.339 180.108 177.584 0.309 0.000 1.181 241 A CA 1.777 53.987 52.037 0.289 0.000 0.627 241 A CB -1.438 17.722 19.000 0.266 0.000 0.818 241 A HN 0.526 nan 8.150 nan 0.000 0.445 242 G N -0.931 107.981 108.800 0.186 0.000 2.432 242 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.219 242 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.219 242 G C 1.406 176.280 174.900 -0.045 0.000 1.135 242 G CA 1.200 46.322 45.100 0.036 0.000 0.767 242 G HN 0.343 nan 8.290 nan 0.000 0.550 243 V N 1.206 121.076 119.914 -0.072 0.000 2.591 243 V HA -0.106 4.014 4.120 -0.000 0.000 0.249 243 V C 3.210 179.373 176.094 0.115 0.000 1.053 243 V CA 2.203 64.422 62.300 -0.135 0.000 1.068 243 V CB -0.238 31.394 31.823 -0.318 0.000 0.689 243 V HN 0.636 nan 8.190 nan 0.000 0.462 244 T N -1.397 113.356 114.554 0.332 0.000 2.851 244 T HA -0.095 4.255 4.350 -0.000 0.000 0.262 244 T C 2.016 176.880 174.700 0.273 0.000 1.043 244 T CA 1.032 63.381 62.100 0.414 0.000 1.140 244 T CB -0.206 68.903 68.868 0.402 0.000 0.872 244 T HN 0.231 nan 8.240 nan 0.000 0.446 245 L N -0.242 121.125 121.223 0.241 0.000 2.046 245 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 245 L C 2.383 179.245 176.870 -0.013 0.000 1.077 245 L CA 2.074 56.975 54.840 0.103 0.000 0.747 245 L CB -1.225 40.784 42.059 -0.083 0.000 0.896 245 L HN 0.410 nan 8.230 nan 0.000 0.432 246 Y N 1.353 121.570 120.300 -0.139 0.000 2.151 246 Y HA -0.338 4.212 4.550 -0.000 0.000 0.284 246 Y C 2.538 178.334 175.900 -0.173 0.000 1.166 246 Y CA 2.471 60.457 58.100 -0.190 0.000 1.163 246 Y CB -0.331 38.005 38.460 -0.206 0.000 0.974 246 Y HN 0.401 nan 8.280 nan 0.000 0.511 247 N N 0.560 119.344 118.700 0.139 0.000 2.132 247 N HA -0.163 4.577 4.740 -0.000 0.000 0.187 247 N C 1.946 177.373 175.510 -0.138 0.000 1.038 247 N CA 2.117 55.157 53.050 -0.016 0.000 0.846 247 N CB -0.673 37.822 38.487 0.014 0.000 1.012 247 N HN 0.553 nan 8.380 nan 0.000 0.429 248 I N -1.095 119.434 120.570 -0.069 0.000 2.399 248 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 248 I C 1.570 177.606 176.117 -0.136 0.000 1.146 248 I CA 1.861 63.061 61.300 -0.167 0.000 1.412 248 I CB -0.980 37.098 38.000 0.130 0.000 1.076 248 I HN 0.225 nan 8.210 nan 0.000 0.432 249 T N -2.045 112.446 114.554 -0.106 0.000 3.009 249 T HA 0.030 4.380 4.350 -0.000 0.000 0.258 249 T C 1.737 176.321 174.700 -0.193 0.000 1.063 249 T CA 1.108 63.137 62.100 -0.118 0.000 1.139 249 T CB -0.490 68.281 68.868 -0.161 0.000 0.890 249 T HN 0.604 nan 8.240 nan 0.000 0.471 250 T N -2.641 111.745 114.554 -0.280 0.000 3.018 250 T HA 0.539 4.889 4.350 -0.000 0.000 0.246 250 T C 2.034 176.590 174.700 -0.240 0.000 1.026 250 T CA 0.854 62.774 62.100 -0.301 0.000 1.081 250 T CB -0.058 68.517 68.868 -0.489 0.000 0.970 250 T HN 0.839 nan 8.240 nan 0.000 0.475 251 G N 1.399 110.046 108.800 -0.256 0.000 2.254 251 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.225 251 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.225 251 G C -0.090 174.624 174.900 -0.310 0.000 1.003 251 G CA 0.061 45.009 45.100 -0.254 0.000 0.622 251 G HN 0.627 nan 8.290 nan 0.000 0.507 252 L N -0.173 120.899 121.223 -0.252 0.000 2.365 252 L HA 0.768 5.108 4.340 -0.000 0.000 0.267 252 L C 0.194 176.955 176.870 -0.182 0.000 1.033 252 L CA -1.565 53.161 54.840 -0.191 0.000 0.802 252 L CB 0.783 42.832 42.059 -0.017 0.000 1.267 252 L HN 0.069 nan 8.230 nan 0.000 0.457 253 Y N -0.317 120.032 120.300 0.081 0.000 2.387 253 Y HA 0.320 4.870 4.550 -0.000 0.000 0.336 253 Y C -1.632 174.070 175.900 -0.331 0.000 1.067 253 Y CA -2.026 56.009 58.100 -0.109 0.000 1.114 253 Y CB 0.586 38.968 38.460 -0.130 0.000 1.208 253 Y HN 0.371 nan 8.280 nan 0.000 0.458 254 P HA -0.003 nan 4.420 nan 0.000 0.229 254 P C -0.813 176.004 177.300 -0.805 0.000 1.160 254 P CA 1.150 63.621 63.100 -1.048 0.000 0.777 254 P CB 0.302 31.270 31.700 -1.220 0.000 0.814 255 F N -1.004 118.835 119.950 -0.185 0.000 2.581 255 F HA 0.352 4.879 4.527 -0.000 0.000 0.311 255 F C 0.740 176.504 175.800 -0.060 0.000 1.113 255 F CA -0.897 57.054 58.000 -0.081 0.000 0.935 255 F CB 2.075 41.056 39.000 -0.031 0.000 1.232 255 F HN -0.339 nan 8.300 nan 0.000 0.445 256 E N 0.657 120.929 120.200 0.120 0.000 2.601 256 E HA 0.874 5.223 4.350 -0.000 0.000 0.250 256 E C -0.206 176.421 176.600 0.044 0.000 1.099 256 E CA -0.993 55.442 56.400 0.059 0.000 0.968 256 E CB 2.103 31.826 29.700 0.039 0.000 1.290 256 E HN 0.827 nan 8.360 nan 0.000 0.505 263 L N 1.726 122.860 121.223 -0.148 0.000 2.013 263 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 263 L C 1.861 178.648 176.870 -0.139 0.000 1.073 263 L CA 2.008 56.730 54.840 -0.198 0.000 0.753 263 L CB -1.005 40.836 42.059 -0.364 0.000 0.890 263 L HN 0.262 nan 8.230 nan 0.000 0.432 264 F N 0.568 120.486 119.950 -0.054 0.000 2.171 264 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 264 F C 2.572 178.320 175.800 -0.086 0.000 1.090 264 F CA 0.927 58.872 58.000 -0.091 0.000 1.293 264 F CB -0.672 38.276 39.000 -0.086 0.000 1.013 264 F HN 0.261 nan 8.300 nan 0.000 0.486 265 E N -0.043 120.234 120.200 0.128 0.000 2.160 265 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 265 E C 1.824 178.460 176.600 0.060 0.000 0.991 265 E CA 1.141 57.585 56.400 0.072 0.000 0.810 265 E CB -0.224 29.509 29.700 0.056 0.000 0.742 265 E HN 0.455 nan 8.360 nan 0.000 0.466 266 N N 0.588 119.329 118.700 0.067 0.000 2.207 266 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 266 N C 1.971 177.541 175.510 0.099 0.000 1.020 266 N CA 0.765 53.892 53.050 0.128 0.000 0.858 266 N CB -0.051 38.545 38.487 0.183 0.000 0.991 266 N HN 0.190 nan 8.380 nan 0.000 0.427 267 I N 0.920 121.386 120.570 -0.173 0.000 2.202 267 I HA -0.101 4.069 4.170 -0.000 0.000 0.242 267 I C 1.730 177.688 176.117 -0.266 0.000 1.091 267 I CA 0.902 61.819 61.300 -0.638 0.000 1.368 267 I CB -0.542 37.110 38.000 -0.581 0.000 1.058 267 I HN 0.086 nan 8.210 nan 0.000 0.410 268 G N 0.971 109.703 108.800 -0.113 0.000 3.356 268 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.239 268 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.239 268 G C 1.060 176.009 174.900 0.081 0.000 1.252 268 G CA 0.201 45.298 45.100 -0.005 0.000 1.611 268 G HN 0.270 nan 8.290 nan 0.000 0.580 269 K N -0.768 119.689 120.400 0.094 0.000 2.590 269 K HA 0.203 4.523 4.320 -0.000 0.000 0.218 269 K C 1.234 177.868 176.600 0.057 0.000 1.536 269 K CA 0.342 56.659 56.287 0.049 0.000 1.013 269 K CB 1.469 34.011 32.500 0.070 0.000 1.265 269 K HN 0.481 nan 8.250 nan 0.000 0.603 274 I N 1.165 121.719 120.570 -0.026 0.000 2.872 274 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 274 I C -1.055 175.032 176.117 -0.050 0.000 1.216 274 I CA -0.797 60.496 61.300 -0.013 0.000 1.424 274 I CB -0.221 37.748 38.000 -0.052 0.000 1.351 274 I HN 0.497 nan 8.210 nan 0.000 0.592 275 P HA 0.356 nan 4.420 nan 0.000 0.212 275 P C 0.378 177.613 177.300 -0.108 0.000 1.163 275 P CA 0.413 63.445 63.100 -0.113 0.000 0.892 275 P CB 0.084 31.680 31.700 -0.175 0.000 0.766 283 S N -0.177 115.412 115.700 -0.186 0.000 2.356 283 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 283 S C 1.689 176.238 174.600 -0.084 0.000 1.032 283 S CA 1.674 59.792 58.200 -0.137 0.000 1.005 283 S CB -0.869 62.285 63.200 -0.076 0.000 0.867 283 S HN 0.614 nan 8.310 nan 0.000 0.449 284 D N 1.510 121.919 120.400 0.015 0.000 2.116 284 D HA -0.134 4.505 4.640 -0.000 0.000 0.193 284 D C 1.867 178.205 176.300 0.064 0.000 0.998 284 D CA 1.287 55.359 54.000 0.120 0.000 0.836 284 D CB -0.570 40.420 40.800 0.315 0.000 0.951 284 D HN 0.353 nan 8.370 nan 0.000 0.449 285 L N 0.007 121.127 121.223 -0.172 0.000 2.083 285 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 285 L C 2.278 179.052 176.870 -0.159 0.000 1.083 285 L CA 1.395 56.045 54.840 -0.316 0.000 0.752 285 L CB -0.463 41.237 42.059 -0.599 0.000 0.899 285 L HN 0.186 nan 8.230 nan 0.000 0.433 286 L N -0.991 120.093 121.223 -0.231 0.000 2.093 286 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 286 L C 2.567 179.342 176.870 -0.158 0.000 1.085 286 L CA 1.239 55.961 54.840 -0.197 0.000 0.755 286 L CB -0.412 41.522 42.059 -0.208 0.000 0.904 286 L HN 0.232 nan 8.230 nan 0.000 0.435 287 K N -0.213 120.101 120.400 -0.143 0.000 2.057 287 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 287 K C 2.101 178.559 176.600 -0.238 0.000 1.049 287 K CA 1.359 57.563 56.287 -0.138 0.000 0.931 287 K CB -0.529 31.917 32.500 -0.090 0.000 0.714 287 K HN 0.394 nan 8.250 nan 0.000 0.440 288 G N 1.279 109.810 108.800 -0.448 0.000 2.446 288 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 288 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 288 G C 1.491 176.044 174.900 -0.579 0.000 1.168 288 G CA 0.822 45.283 45.100 -1.065 0.000 0.771 288 G HN 0.132 nan 8.290 nan 0.000 0.551 289 M N -0.222 119.251 119.600 -0.212 0.000 2.175 289 M HA 0.139 4.619 4.480 -0.000 0.000 0.264 289 M C 1.575 177.862 176.300 -0.022 0.000 1.063 289 M CA 0.975 56.284 55.300 0.014 0.000 1.119 289 M CB -0.109 32.541 32.600 0.082 0.000 1.377 289 M HN 0.087 nan 8.290 nan 0.000 0.415 290 L N 0.093 121.234 121.223 -0.137 0.000 2.848 290 L HA 0.161 4.501 4.340 -0.000 0.000 0.240 290 L C 0.192 177.110 176.870 0.079 0.000 1.232 290 L CA -0.456 54.242 54.840 -0.236 0.000 1.031 290 L CB -0.248 41.548 42.059 -0.438 0.000 1.338 290 L HN 0.058 nan 8.230 nan 0.000 0.509 291 E N -0.124 120.151 120.200 0.124 0.000 2.413 291 E HA -0.134 4.216 4.350 -0.000 0.000 0.263 291 E C 0.414 177.229 176.600 0.358 0.000 1.015 291 E CA 0.296 56.803 56.400 0.179 0.000 0.916 291 E CB 0.982 30.721 29.700 0.065 0.000 0.947 291 E HN 0.199 nan 8.360 nan 0.000 0.440 292 Y N 2.910 123.327 120.300 0.195 0.000 2.263 292 Y HA -0.057 4.493 4.550 -0.000 0.000 0.292 292 Y C 0.626 176.552 175.900 0.043 0.000 1.130 292 Y CA 1.069 59.246 58.100 0.128 0.000 1.179 292 Y CB 0.504 39.020 38.460 0.092 0.000 0.998 292 Y HN 0.446 nan 8.280 nan 0.000 0.532 293 E N 1.947 122.213 120.200 0.110 0.000 2.223 293 E HA 0.059 4.409 4.350 -0.000 0.000 0.282 293 E C -1.916 174.681 176.600 -0.004 0.000 1.046 293 E CA -1.773 54.626 56.400 -0.002 0.000 0.857 293 E CB 1.125 30.883 29.700 0.097 0.000 1.055 293 E HN 0.262 nan 8.360 nan 0.000 0.409 294 P HA -0.118 nan 4.420 nan 0.000 0.223 294 P C 0.811 178.139 177.300 0.046 0.000 1.151 294 P CA 0.741 63.843 63.100 0.003 0.000 0.787 294 P CB 0.312 31.994 31.700 -0.029 0.000 0.788 295 A N 0.493 123.335 122.820 0.037 0.000 1.873 295 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 295 A C 2.058 179.689 177.584 0.078 0.000 1.186 295 A CA 1.504 53.575 52.037 0.056 0.000 0.616 295 A CB -0.895 18.131 19.000 0.044 0.000 0.823 295 A HN 0.129 nan 8.150 nan 0.000 0.442 296 K N -0.638 119.805 120.400 0.072 0.000 2.296 296 K HA 0.014 4.333 4.320 -0.000 0.000 0.200 296 K C 1.069 177.707 176.600 0.064 0.000 1.048 296 K CA -0.042 56.290 56.287 0.075 0.000 0.966 296 K CB 0.002 32.538 32.500 0.060 0.000 0.754 296 K HN 0.348 nan 8.250 nan 0.000 0.466 297 R N 1.173 121.714 120.500 0.067 0.000 2.640 297 R HA -0.030 4.310 4.340 -0.000 0.000 0.270 297 R C -0.546 175.868 176.300 0.191 0.000 1.024 297 R CA -0.263 55.875 56.100 0.064 0.000 1.085 297 R CB 0.243 30.615 30.300 0.119 0.000 0.963 297 R HN -0.184 nan 8.270 nan 0.000 0.426 298 F N 2.072 122.098 119.950 0.126 0.000 2.607 298 F HA -0.036 4.491 4.527 0.000 0.000 0.374 298 F C 1.103 176.978 175.800 0.125 0.000 1.104 298 F CA -0.065 58.008 58.000 0.122 0.000 1.296 298 F CB 0.449 39.523 39.000 0.125 0.000 1.085 298 F HN 0.505 nan 8.300 nan 0.000 0.584 299 S N 3.124 119.007 115.700 0.304 0.000 2.652 299 S HA 0.371 4.841 4.470 -0.000 0.000 0.270 299 S C 1.333 176.010 174.600 0.129 0.000 1.243 299 S CA -0.792 57.524 58.200 0.192 0.000 0.999 299 S CB 0.870 64.152 63.200 0.137 0.000 0.973 299 S HN 0.548 nan 8.310 nan 0.000 0.544 300 I N 0.870 121.495 120.570 0.092 0.000 2.315 300 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 300 I C 2.934 179.007 176.117 -0.073 0.000 1.125 300 I CA 1.415 62.721 61.300 0.010 0.000 1.392 300 I CB -0.283 37.711 38.000 -0.011 0.000 1.065 300 I HN 0.790 nan 8.210 nan 0.000 0.424 301 R N 0.707 121.177 120.500 -0.049 0.000 2.083 301 R HA -0.249 4.091 4.340 -0.000 0.000 0.237 301 R C 2.229 178.448 176.300 -0.134 0.000 1.137 301 R CA 1.892 57.943 56.100 -0.082 0.000 0.951 301 R CB -0.203 30.074 30.300 -0.038 0.000 0.851 301 R HN 0.441 nan 8.270 nan 0.000 0.434 302 Q N -0.031 119.684 119.800 -0.141 0.000 2.167 302 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 302 Q C 2.194 177.945 176.000 -0.416 0.000 0.970 302 Q CA 1.500 57.115 55.803 -0.314 0.000 0.855 302 Q CB -0.039 28.456 28.738 -0.404 0.000 0.911 302 Q HN 0.462 nan 8.270 nan 0.000 0.438 303 I N 0.372 120.789 120.570 -0.254 0.000 2.179 303 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 303 I C 2.416 178.329 176.117 -0.339 0.000 1.088 303 I CA 1.092 62.315 61.300 -0.128 0.000 1.357 303 I CB -0.295 37.738 38.000 0.056 0.000 1.051 303 I HN 0.140 nan 8.210 nan 0.000 0.409 304 R N 0.654 120.816 120.500 -0.562 0.000 2.127 304 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 304 R C 2.052 178.184 176.300 -0.280 0.000 1.134 304 R CA 1.337 56.944 56.100 -0.822 0.000 0.975 304 R CB -0.322 29.688 30.300 -0.483 0.000 0.865 304 R HN 0.579 nan 8.270 nan 0.000 0.447 305 Q N -0.841 118.874 119.800 -0.141 0.000 2.408 305 Q HA 0.007 4.347 4.340 -0.000 0.000 0.205 305 Q C 0.348 176.363 176.000 0.025 0.000 0.919 305 Q CA -0.078 55.702 55.803 -0.037 0.000 0.932 305 Q CB 0.218 28.915 28.738 -0.069 0.000 1.058 305 Q HN 0.312 nan 8.270 nan 0.000 0.517 306 H N 0.937 119.992 119.070 -0.026 0.000 2.848 306 H HA 0.001 4.557 4.556 -0.000 0.000 0.341 306 H C 0.928 176.382 175.328 0.210 0.000 1.060 306 H CA 0.558 56.646 56.048 0.066 0.000 1.444 306 H CB 1.157 30.960 29.762 0.069 0.000 1.446 306 H HN 0.164 nan 8.280 nan 0.000 0.583 307 S N 3.449 119.245 115.700 0.160 0.000 2.400 307 S HA -0.212 4.258 4.470 -0.000 0.000 0.232 307 S C 1.990 176.793 174.600 0.338 0.000 1.025 307 S CA 0.974 59.296 58.200 0.204 0.000 0.993 307 S CB -0.426 62.817 63.200 0.072 0.000 0.808 307 S HN 0.836 nan 8.310 nan 0.000 0.478 308 W N 1.450 122.990 121.300 0.400 0.000 2.363 308 W HA 0.003 4.663 4.660 0.000 0.000 0.296 308 W C 1.864 178.617 176.519 0.390 0.000 1.212 308 W CA 0.838 58.372 57.345 0.315 0.000 1.260 308 W CB -0.467 29.143 29.460 0.250 0.000 1.131 308 W HN 0.268 nan 8.180 nan 0.000 0.530 309 F N 0.948 121.196 119.950 0.497 0.000 2.146 309 F HA -0.055 4.471 4.527 -0.000 0.000 0.298 309 F C 2.449 178.430 175.800 0.301 0.000 1.096 309 F CA 1.973 60.239 58.000 0.443 0.000 1.275 309 F CB -0.486 38.780 39.000 0.443 0.000 1.008 309 F HN -0.298 nan 8.300 nan 0.000 0.480 310 R N 0.416 121.181 120.500 0.441 0.000 2.115 310 R HA -0.061 4.279 4.340 -0.000 0.000 0.226 310 R C 0.875 177.195 176.300 0.033 0.000 1.100 310 R CA 0.356 56.609 56.100 0.255 0.000 0.980 310 R CB -0.287 30.130 30.300 0.195 0.000 0.875 310 R HN 0.118 nan 8.270 nan 0.000 0.445 311 K N 2.392 122.724 120.400 -0.114 0.000 2.448 311 K HA -0.054 4.266 4.320 -0.000 0.000 0.278 311 K C -0.334 175.976 176.600 -0.484 0.000 1.009 311 K CA 0.317 56.390 56.287 -0.356 0.000 0.995 311 K CB 0.544 32.692 32.500 -0.587 0.000 0.917 311 K HN -0.199 nan 8.250 nan 0.000 0.481 312 K N 5.117 125.301 120.400 -0.361 0.000 2.263 312 K HA 0.076 4.396 4.320 -0.000 0.000 0.282 312 K C -0.756 175.619 176.600 -0.375 0.000 1.089 312 K CA -0.516 55.593 56.287 -0.295 0.000 0.907 312 K CB 0.310 32.723 32.500 -0.144 0.000 1.148 312 K HN 0.635 nan 8.250 nan 0.000 0.470 313 H N 4.643 123.468 119.070 -0.408 0.000 2.722 313 H HA 0.091 4.647 4.556 -0.000 0.000 0.328 313 H C -1.988 173.225 175.328 -0.192 0.000 1.067 313 H CA -1.658 54.201 56.048 -0.315 0.000 1.447 313 H CB 0.535 30.055 29.762 -0.403 0.000 1.469 313 H HN 0.480 nan 8.280 nan 0.000 0.544 314 P HA 0.078 nan 4.420 nan 0.000 0.267 314 P C -2.333 174.951 177.300 -0.028 0.000 1.209 314 P CA -0.906 62.170 63.100 -0.040 0.000 0.763 314 P CB 0.182 31.860 31.700 -0.037 0.000 0.816 318 A N 4.764 127.582 122.820 -0.003 0.000 2.396 318 A HA 0.502 4.822 4.320 -0.000 0.000 0.279 318 A C -2.050 175.537 177.584 0.005 0.000 1.165 318 A CA -0.767 51.269 52.037 -0.000 0.000 0.824 318 A CB -0.136 18.868 19.000 0.006 0.000 1.100 318 A HN 0.330 nan 8.150 nan 0.000 0.516 319 P HA 0.334 nan 4.420 nan 0.000 0.280 319 P C -0.451 176.862 177.300 0.022 0.000 1.272 319 P CA -0.588 62.508 63.100 -0.008 0.000 0.819 319 P CB 0.827 32.485 31.700 -0.069 0.000 1.122 320 V N 3.672 123.622 119.914 0.061 0.000 2.434 320 V HA 0.010 4.130 4.120 -0.000 0.000 0.281 320 V C -0.836 175.292 176.094 0.056 0.000 1.005 320 V CA -0.349 62.014 62.300 0.104 0.000 1.089 320 V CB 0.122 32.097 31.823 0.253 0.000 0.978 320 V HN 0.629 nan 8.190 nan 0.000 0.474 321 P HA 0.149 nan 4.420 nan 0.000 0.241 321 P C 0.231 177.554 177.300 0.039 0.000 1.191 321 P CA 0.166 63.286 63.100 0.034 0.000 0.771 321 P CB 0.340 32.058 31.700 0.031 0.000 0.929 322 I N -1.573 119.030 120.570 0.055 0.000 7.855 322 I HA -0.115 4.055 4.170 -0.000 0.000 0.206 322 I C -2.546 173.602 176.117 0.052 0.000 1.847 322 I CA -0.744 60.587 61.300 0.051 0.000 2.037 322 I CB -0.535 37.485 38.000 0.033 0.000 3.725 322 I HN -0.033 nan 8.210 nan 0.000 0.169 323 P HA 0.369 nan 4.420 nan 0.000 0.275 323 P C -1.965 175.363 177.300 0.047 0.000 1.227 323 P CA -0.698 62.434 63.100 0.053 0.000 0.781 323 P CB -0.168 31.565 31.700 0.054 0.000 0.906 337 V N 0.075 120.085 119.914 0.160 0.000 3.497 337 V HA 0.132 4.252 4.120 -0.000 0.000 0.272 337 V C 2.222 178.490 176.094 0.290 0.000 1.474 337 V CA 0.230 62.645 62.300 0.193 0.000 1.025 337 V CB 0.677 32.517 31.823 0.029 0.000 0.820 337 V HN 0.321 nan 8.190 nan 0.000 0.437 338 V N 1.177 121.190 119.914 0.165 0.000 2.252 338 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 338 V C 0.458 176.583 176.094 0.052 0.000 1.056 338 V CA 2.718 65.070 62.300 0.087 0.000 1.022 338 V CB -2.164 29.683 31.823 0.040 0.000 0.641 338 V HN 0.500 nan 8.190 nan 0.000 0.445 339 P HA -0.144 nan 4.420 nan 0.000 0.216 339 P C 0.621 177.814 177.300 -0.178 0.000 1.157 339 P CA 1.322 64.298 63.100 -0.208 0.000 0.880 339 P CB -0.163 31.254 31.700 -0.472 0.000 0.791 340 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 340 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 340 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 340 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 340 Y HN 0.000 nan 8.280 nan 0.000 0.758