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 2bys_1_J DATA FIRST_RESID 2 DATA SEQUENCE SQANLMRLKS DLFNRXXXYP GPTKDDPLTV TLGFTLQDIV KADSSTNEVD DATA SEQUENCE LVYYEQQRWK LNSLMWDPNE YGNITDFRTS AADIWTPDIT AYSSTRPVQV DATA SEQUENCE LSPQIAVVTH DGSVMFIPAQ RLSFMcDPTG VDSEEGATcA VKFGSWVYSG DATA SEQUENCE FEIDLKTDTD QVDLSSYYAS SKYEILSATQ TRQVQHYSCC PEPYIDVNLV DATA SEQUENCE VKFRERR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.593 174.600 -0.011 0.000 1.055 2 S CA 0.000 58.201 58.200 0.001 0.000 1.107 2 S CB 0.000 63.205 63.200 0.009 0.000 0.593 3 Q N 1.630 121.422 119.800 -0.015 0.000 2.046 3 Q HA 0.167 4.507 4.340 -0.000 0.000 0.200 3 Q C 2.460 178.437 176.000 -0.039 0.000 0.975 3 Q CA 1.744 57.532 55.803 -0.026 0.000 0.836 3 Q CB -0.371 28.355 28.738 -0.020 0.000 0.896 3 Q HN 0.787 nan 8.270 nan 0.000 0.428 4 A N 1.277 124.080 122.820 -0.028 0.000 1.930 4 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 4 A C 1.750 179.316 177.584 -0.029 0.000 1.175 4 A CA 1.347 53.366 52.037 -0.030 0.000 0.627 4 A CB -0.440 18.547 19.000 -0.020 0.000 0.815 4 A HN 0.297 nan 8.150 nan 0.000 0.443 5 N N -0.224 118.467 118.700 -0.015 0.000 2.120 5 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 5 N C 1.619 177.103 175.510 -0.043 0.000 1.024 5 N CA 1.570 54.629 53.050 0.015 0.000 0.852 5 N CB -0.451 38.055 38.487 0.032 0.000 1.003 5 N HN 0.437 nan 8.380 nan 0.000 0.424 6 L N 1.049 122.209 121.223 -0.106 0.000 2.044 6 L HA 0.080 4.420 4.340 -0.000 0.000 0.205 6 L C 2.166 178.856 176.870 -0.299 0.000 1.075 6 L CA 1.301 56.003 54.840 -0.231 0.000 0.747 6 L CB -0.531 41.428 42.059 -0.166 0.000 0.903 6 L HN 0.077 nan 8.230 nan 0.000 0.435 7 M N -1.124 118.365 119.600 -0.185 0.000 2.213 7 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 7 M C 2.440 178.634 176.300 -0.176 0.000 1.062 7 M CA 1.511 56.710 55.300 -0.168 0.000 1.105 7 M CB -0.393 32.151 32.600 -0.093 0.000 1.385 7 M HN 0.232 nan 8.290 nan 0.000 0.417 8 R N 0.542 120.965 120.500 -0.128 0.000 2.066 8 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 8 R C 2.181 178.372 176.300 -0.182 0.000 1.131 8 R CA 1.295 57.353 56.100 -0.071 0.000 0.955 8 R CB -0.315 30.016 30.300 0.052 0.000 0.851 8 R HN 0.245 nan 8.270 nan 0.000 0.432 9 L N 1.605 122.581 121.223 -0.412 0.000 1.989 9 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 9 L C 1.779 178.104 176.870 -0.909 0.000 1.071 9 L CA 1.945 56.197 54.840 -0.980 0.000 0.749 9 L CB -0.389 40.892 42.059 -1.296 0.000 0.890 9 L HN 0.035 nan 8.230 nan 0.000 0.431 10 K N -0.425 119.436 120.400 -0.899 0.000 2.026 10 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 10 K C 2.194 178.357 176.600 -0.728 0.000 1.048 10 K CA 1.777 57.435 56.287 -1.048 0.000 0.929 10 K CB -0.435 31.636 32.500 -0.716 0.000 0.713 10 K HN 0.624 nan 8.250 nan 0.000 0.439 11 S N 1.551 117.040 115.700 -0.352 0.000 2.368 11 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 11 S C 1.550 176.052 174.600 -0.162 0.000 1.030 11 S CA 1.622 59.730 58.200 -0.153 0.000 0.999 11 S CB -0.401 62.749 63.200 -0.082 0.000 0.844 11 S HN 0.141 nan 8.310 nan 0.000 0.459 12 D N 1.584 121.858 120.400 -0.210 0.000 2.182 12 D HA 0.030 4.670 4.640 -0.000 0.000 0.201 12 D C 1.863 178.064 176.300 -0.165 0.000 0.986 12 D CA 0.913 54.834 54.000 -0.132 0.000 0.847 12 D CB -0.296 40.466 40.800 -0.063 0.000 0.942 12 D HN 0.408 nan 8.370 nan 0.000 0.467 13 L N -1.116 119.892 121.223 -0.358 0.000 2.102 13 L HA 0.028 4.368 4.340 -0.000 0.000 0.202 13 L C 2.062 178.858 176.870 -0.124 0.000 1.076 13 L CA 0.618 55.269 54.840 -0.315 0.000 0.761 13 L CB -0.253 41.469 42.059 -0.561 0.000 0.921 13 L HN 0.021 nan 8.230 nan 0.000 0.444 14 F N -0.237 119.704 119.950 -0.016 0.000 2.335 14 F HA -0.026 4.501 4.527 0.000 0.000 0.296 14 F C 1.090 176.903 175.800 0.022 0.000 1.091 14 F CA 0.006 58.017 58.000 0.019 0.000 1.399 14 F CB -0.039 38.964 39.000 0.005 0.000 1.067 14 F HN 0.140 nan 8.300 nan 0.000 0.520 15 N N 1.010 119.800 118.700 0.149 0.000 2.575 15 N HA 0.127 4.867 4.740 -0.000 0.000 0.275 15 N C -0.048 175.501 175.510 0.065 0.000 1.202 15 N CA 0.034 53.140 53.050 0.093 0.000 0.945 15 N CB 0.027 38.550 38.487 0.060 0.000 1.247 15 N HN 0.243 nan 8.380 nan 0.000 0.510 21 P HA 0.421 nan 4.420 nan 0.000 0.249 21 P C 0.321 177.304 177.300 -0.528 0.000 1.583 21 P CA 0.884 63.801 63.100 -0.306 0.000 0.988 21 P CB 0.442 32.040 31.700 -0.170 0.000 1.530 22 G N 1.783 109.767 108.800 -1.361 0.000 2.756 22 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.678 22 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.678 22 G C -3.158 170.958 174.900 -1.306 0.000 1.349 22 G CA -0.880 43.326 45.100 -1.490 0.000 0.847 22 G HN 0.212 nan 8.290 nan 0.000 0.548 23 P HA 0.460 nan 4.420 nan 0.000 0.277 23 P C 0.330 177.451 177.300 -0.299 0.000 1.240 23 P CA 0.534 63.319 63.100 -0.526 0.000 0.798 23 P CB 1.346 32.733 31.700 -0.520 0.000 0.979 24 T N -2.144 112.323 114.554 -0.145 0.000 2.858 24 T HA 0.386 4.736 4.350 -0.000 0.000 0.285 24 T C 1.100 175.803 174.700 0.006 0.000 1.052 24 T CA -0.818 61.263 62.100 -0.033 0.000 1.009 24 T CB 1.369 70.217 68.868 -0.034 0.000 1.241 24 T HN 0.183 nan 8.240 nan 0.000 0.542 25 K N -0.038 120.384 120.400 0.036 0.000 2.148 25 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 25 K C 1.114 177.743 176.600 0.049 0.000 1.050 25 K CA 1.485 57.810 56.287 0.064 0.000 0.942 25 K CB -0.167 32.356 32.500 0.038 0.000 0.724 25 K HN 0.513 nan 8.250 nan 0.000 0.446 26 D N 0.387 120.800 120.400 0.022 0.000 2.277 26 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 26 D C 0.029 176.337 176.300 0.013 0.000 0.962 26 D CA 1.030 55.040 54.000 0.017 0.000 0.865 26 D CB 0.163 40.968 40.800 0.009 0.000 0.939 26 D HN 0.072 nan 8.370 nan 0.000 0.510 27 D N -0.053 120.349 120.400 0.003 0.000 2.656 27 D HA 0.158 4.798 4.640 -0.000 0.000 0.303 27 D C -2.659 173.632 176.300 -0.015 0.000 1.199 27 D CA -1.998 52.004 54.000 0.003 0.000 0.797 27 D CB 1.018 41.826 40.800 0.014 0.000 1.170 27 D HN -0.091 nan 8.370 nan 0.000 0.509 28 P HA 0.329 nan 4.420 nan 0.000 0.274 28 P C -0.856 176.420 177.300 -0.039 0.000 1.256 28 P CA -0.774 62.306 63.100 -0.032 0.000 0.795 28 P CB 1.371 33.068 31.700 -0.005 0.000 1.038 29 L N 0.075 121.264 121.223 -0.056 0.000 2.431 29 L HA 0.485 4.825 4.340 -0.000 0.000 0.266 29 L C -0.734 176.140 176.870 0.007 0.000 0.978 29 L CA -0.088 54.732 54.840 -0.034 0.000 0.822 29 L CB 2.076 44.078 42.059 -0.095 0.000 1.310 29 L HN 0.250 nan 8.230 nan 0.000 0.409 30 T N 3.670 118.251 114.554 0.045 0.000 2.767 30 T HA 0.612 4.962 4.350 -0.000 0.000 0.284 30 T C -0.669 174.111 174.700 0.133 0.000 0.973 30 T CA -0.351 61.789 62.100 0.066 0.000 0.996 30 T CB 1.242 70.138 68.868 0.047 0.000 0.927 30 T HN 0.329 nan 8.240 nan 0.000 0.456 31 V N 4.139 124.136 119.914 0.138 0.000 2.417 31 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 31 V C 0.411 176.592 176.094 0.145 0.000 1.024 31 V CA -0.798 61.622 62.300 0.199 0.000 0.861 31 V CB 1.690 33.620 31.823 0.180 0.000 0.985 31 V HN 0.955 nan 8.190 nan 0.000 0.436 32 T N 6.877 121.518 114.554 0.145 0.000 2.806 32 T HA 0.638 4.988 4.350 -0.000 0.000 0.290 32 T C -0.299 174.434 174.700 0.054 0.000 0.966 32 T CA -0.235 61.914 62.100 0.081 0.000 1.060 32 T CB 0.675 69.576 68.868 0.054 0.000 0.927 32 T HN 0.336 nan 8.240 nan 0.000 0.485 33 L N 2.392 123.620 121.223 0.008 0.000 2.346 33 L HA 0.819 5.159 4.340 -0.000 0.000 0.274 33 L C 0.442 177.225 176.870 -0.145 0.000 1.007 33 L CA -0.849 53.927 54.840 -0.107 0.000 0.818 33 L CB 2.105 44.105 42.059 -0.099 0.000 1.284 33 L HN 0.818 nan 8.230 nan 0.000 0.424 34 G N 1.747 110.368 108.800 -0.298 0.000 2.731 34 G HA2 0.661 4.621 3.960 -0.000 0.000 0.298 34 G HA3 0.661 4.621 3.960 -0.000 0.000 0.298 34 G C -1.686 172.976 174.900 -0.396 0.000 1.424 34 G CA -0.312 44.664 45.100 -0.205 0.000 1.029 34 G HN 0.231 nan 8.290 nan 0.000 0.518 35 F N 0.605 120.513 119.950 -0.069 0.000 2.450 35 F HA 0.609 5.136 4.527 -0.000 0.000 0.332 35 F C 0.608 176.380 175.800 -0.048 0.000 1.093 35 F CA -0.561 57.387 58.000 -0.087 0.000 1.003 35 F CB 2.942 41.808 39.000 -0.222 0.000 1.151 35 F HN 0.227 nan 8.300 nan 0.000 0.474 36 T N 4.421 119.045 114.554 0.118 0.000 2.809 36 T HA 0.339 4.689 4.350 -0.000 0.000 0.296 36 T C -0.924 173.736 174.700 -0.066 0.000 1.015 36 T CA -0.424 61.652 62.100 -0.039 0.000 0.954 36 T CB 0.794 69.532 68.868 -0.217 0.000 0.950 36 T HN 0.309 nan 8.240 nan 0.000 0.450 37 L N 4.017 125.259 121.223 0.032 0.000 2.281 37 L HA 0.354 4.694 4.340 -0.000 0.000 0.285 37 L C 1.159 178.125 176.870 0.161 0.000 1.074 37 L CA 0.456 55.369 54.840 0.122 0.000 0.817 37 L CB 0.755 42.896 42.059 0.137 0.000 1.168 37 L HN 0.653 nan 8.230 nan 0.000 0.434 38 Q N 1.800 121.631 119.800 0.053 0.000 2.259 38 Q HA 0.140 4.480 4.340 -0.000 0.000 0.201 38 Q C -0.450 175.430 176.000 -0.199 0.000 0.938 38 Q CA 0.612 56.377 55.803 -0.063 0.000 0.872 38 Q CB 0.655 29.320 28.738 -0.122 0.000 0.971 38 Q HN 0.714 nan 8.270 nan 0.000 0.494 39 D N -1.165 119.192 120.400 -0.071 0.000 2.787 39 D HA 0.239 4.879 4.640 -0.000 0.000 0.215 39 D C -1.593 174.789 176.300 0.137 0.000 1.246 39 D CA -0.368 53.542 54.000 -0.150 0.000 0.798 39 D CB 1.385 42.118 40.800 -0.112 0.000 1.649 39 D HN -0.046 nan 8.370 nan 0.000 0.507 40 I N 3.929 124.652 120.570 0.254 0.000 2.291 40 I HA 0.140 4.310 4.170 -0.000 0.000 0.292 40 I C 1.400 177.665 176.117 0.247 0.000 1.064 40 I CA -0.490 60.919 61.300 0.182 0.000 1.269 40 I CB 1.373 39.399 38.000 0.043 0.000 1.418 40 I HN 0.278 nan 8.210 nan 0.000 0.485 41 V N 5.201 125.213 119.914 0.164 0.000 2.446 41 V HA -0.013 4.107 4.120 -0.000 0.000 0.244 41 V C 0.831 177.061 176.094 0.226 0.000 1.039 41 V CA 1.266 63.662 62.300 0.160 0.000 1.045 41 V CB -0.348 31.527 31.823 0.087 0.000 0.681 41 V HN 0.682 nan 8.190 nan 0.000 0.459 42 K N -0.372 120.139 120.400 0.185 0.000 2.523 42 K HA 0.666 4.986 4.320 -0.000 0.000 0.257 42 K C -1.686 174.952 176.600 0.063 0.000 0.932 42 K CA -0.349 56.047 56.287 0.182 0.000 0.812 42 K CB 2.251 34.812 32.500 0.102 0.000 1.326 42 K HN 0.156 nan 8.250 nan 0.000 0.433 43 A N 3.056 125.928 122.820 0.087 0.000 2.332 43 A HA 0.329 4.649 4.320 -0.000 0.000 0.300 43 A C -1.516 176.092 177.584 0.040 0.000 1.153 43 A CA -0.603 51.419 52.037 -0.025 0.000 0.764 43 A CB 1.102 20.019 19.000 -0.137 0.000 1.174 43 A HN 0.659 nan 8.150 nan 0.000 0.467 44 D N 2.607 123.004 120.400 -0.005 0.000 2.427 44 D HA 0.281 4.921 4.640 -0.000 0.000 0.226 44 D C 1.098 177.392 176.300 -0.010 0.000 1.076 44 D CA 0.222 54.224 54.000 0.004 0.000 0.849 44 D CB 1.286 42.081 40.800 -0.008 0.000 1.052 44 D HN 0.419 nan 8.370 nan 0.000 0.515 45 S N 1.146 116.850 115.700 0.008 0.000 2.593 45 S HA -0.083 4.387 4.470 -0.000 0.000 0.217 45 S C 1.621 176.219 174.600 -0.003 0.000 0.966 45 S CA 0.388 58.588 58.200 -0.000 0.000 0.914 45 S CB -0.037 63.170 63.200 0.012 0.000 0.776 45 S HN 0.327 nan 8.310 nan 0.000 0.523 46 S N 1.503 117.203 115.700 -0.002 0.000 2.478 46 S HA -0.003 4.467 4.470 -0.000 0.000 0.222 46 S C 1.617 176.211 174.600 -0.010 0.000 1.008 46 S CA 0.729 58.927 58.200 -0.003 0.000 0.928 46 S CB -0.572 62.629 63.200 0.002 0.000 0.781 46 S HN 0.695 nan 8.310 nan 0.000 0.518 47 T N -2.223 112.320 114.554 -0.018 0.000 3.043 47 T HA 0.287 4.637 4.350 -0.000 0.000 0.272 47 T C 0.030 174.705 174.700 -0.042 0.000 0.990 47 T CA -0.236 61.848 62.100 -0.026 0.000 0.897 47 T CB -0.472 68.381 68.868 -0.026 0.000 1.111 47 T HN 0.197 nan 8.240 nan 0.000 0.529 48 N N 2.385 121.057 118.700 -0.048 0.000 2.667 48 N HA -0.130 4.610 4.740 -0.000 0.000 0.263 48 N C -0.957 174.478 175.510 -0.125 0.000 1.038 48 N CA 0.911 53.917 53.050 -0.073 0.000 0.749 48 N CB -1.165 37.288 38.487 -0.057 0.000 0.892 48 N HN 0.770 nan 8.380 nan 0.000 0.546 49 E N -0.743 119.374 120.200 -0.139 0.000 2.266 49 E HA 0.671 5.021 4.350 -0.000 0.000 0.268 49 E C -0.628 175.828 176.600 -0.240 0.000 0.879 49 E CA -0.879 55.397 56.400 -0.206 0.000 0.762 49 E CB 2.381 32.011 29.700 -0.117 0.000 1.199 49 E HN -0.029 nan 8.360 nan 0.000 0.422 50 V N 2.265 121.927 119.914 -0.421 0.000 2.735 50 V HA 0.305 4.425 4.120 -0.000 0.000 0.310 50 V C -1.146 174.879 176.094 -0.115 0.000 1.061 50 V CA -0.904 61.206 62.300 -0.316 0.000 0.913 50 V CB 2.206 33.767 31.823 -0.438 0.000 1.005 50 V HN 0.639 nan 8.190 nan 0.000 0.428 51 D N 4.183 124.591 120.400 0.014 0.000 2.303 51 D HA 0.640 5.280 4.640 -0.000 0.000 0.236 51 D C -0.618 175.779 176.300 0.161 0.000 1.068 51 D CA -0.039 54.034 54.000 0.121 0.000 0.830 51 D CB 1.695 42.543 40.800 0.080 0.000 1.109 51 D HN 0.284 nan 8.370 nan 0.000 0.496 52 L N 1.138 122.512 121.223 0.252 0.000 2.334 52 L HA 0.637 4.977 4.340 -0.000 0.000 0.273 52 L C -0.385 176.638 176.870 0.256 0.000 1.013 52 L CA -1.277 53.716 54.840 0.255 0.000 0.816 52 L CB 1.938 44.169 42.059 0.286 0.000 1.278 52 L HN -0.029 nan 8.230 nan 0.000 0.431 53 V N 2.512 122.534 119.914 0.181 0.000 2.459 53 V HA 0.562 4.682 4.120 -0.000 0.000 0.295 53 V C -0.901 175.275 176.094 0.136 0.000 1.029 53 V CA -0.483 61.858 62.300 0.069 0.000 0.874 53 V CB 1.257 33.077 31.823 -0.005 0.000 0.985 53 V HN 0.713 nan 8.190 nan 0.000 0.438 54 Y N 2.795 123.105 120.300 0.017 0.000 2.656 54 Y HA 0.733 5.283 4.550 -0.000 0.000 0.334 54 Y C -1.606 174.330 175.900 0.060 0.000 1.179 54 Y CA -1.956 56.124 58.100 -0.033 0.000 1.050 54 Y CB 1.077 39.561 38.460 0.040 0.000 1.308 54 Y HN 0.506 nan 8.280 nan 0.000 0.456 55 Y N 0.419 120.815 120.300 0.160 0.000 2.387 55 Y HA 0.498 5.048 4.550 -0.000 0.000 0.330 55 Y C -0.059 175.897 175.900 0.094 0.000 1.133 55 Y CA -1.171 56.941 58.100 0.020 0.000 1.152 55 Y CB 1.952 40.385 38.460 -0.044 0.000 1.215 55 Y HN 0.656 nan 8.280 nan 0.000 0.466 56 E N 2.852 123.102 120.200 0.083 0.000 2.183 56 E HA 0.089 4.439 4.350 -0.000 0.000 0.250 56 E C -1.135 175.320 176.600 -0.242 0.000 0.901 56 E CA -0.606 55.645 56.400 -0.247 0.000 0.741 56 E CB 0.894 30.484 29.700 -0.183 0.000 1.182 56 E HN 0.631 nan 8.360 nan 0.000 0.425 57 Q N 3.561 123.227 119.800 -0.223 0.000 2.286 57 Q HA 0.066 4.406 4.340 -0.000 0.000 0.267 57 Q C -0.889 175.046 176.000 -0.109 0.000 1.028 57 Q CA 0.279 56.000 55.803 -0.137 0.000 0.901 57 Q CB 0.692 29.382 28.738 -0.080 0.000 1.183 57 Q HN 0.510 nan 8.270 nan 0.000 0.392 58 Q N 3.773 123.582 119.800 0.015 0.000 2.340 58 Q HA 0.528 4.868 4.340 -0.000 0.000 0.268 58 Q C -1.116 175.018 176.000 0.223 0.000 1.031 58 Q CA -0.592 55.328 55.803 0.195 0.000 0.804 58 Q CB 2.389 31.375 28.738 0.413 0.000 1.286 58 Q HN 0.474 nan 8.270 nan 0.000 0.448 59 R N 2.020 122.658 120.500 0.229 0.000 2.575 59 R HA 0.601 4.941 4.340 -0.000 0.000 0.293 59 R C -1.553 174.920 176.300 0.289 0.000 0.983 59 R CA -0.556 55.591 56.100 0.079 0.000 0.887 59 R CB 1.567 31.861 30.300 -0.011 0.000 1.184 59 R HN 0.719 nan 8.270 nan 0.000 0.445 60 W N 1.342 122.664 121.300 0.037 0.000 2.988 60 W HA 0.594 5.254 4.660 0.000 0.000 0.355 60 W C -1.781 174.728 176.519 -0.016 0.000 1.233 60 W CA -1.054 56.311 57.345 0.033 0.000 1.176 60 W CB 1.056 30.583 29.460 0.111 0.000 1.477 60 W HN 0.259 nan 8.180 nan 0.000 0.582 61 K N 1.754 122.241 120.400 0.144 0.000 2.501 61 K HA 0.645 4.965 4.320 -0.000 0.000 0.252 61 K C -1.982 174.613 176.600 -0.009 0.000 0.934 61 K CA -0.660 55.610 56.287 -0.028 0.000 0.797 61 K CB 1.732 34.191 32.500 -0.067 0.000 1.270 61 K HN 0.767 nan 8.250 nan 0.000 0.431 62 L N 3.873 125.050 121.223 -0.076 0.000 2.385 62 L HA 0.324 4.664 4.340 -0.000 0.000 0.273 62 L C 0.548 177.354 176.870 -0.107 0.000 0.990 62 L CA -0.967 53.777 54.840 -0.160 0.000 0.821 62 L CB 1.780 43.686 42.059 -0.255 0.000 1.279 62 L HN 0.700 nan 8.230 nan 0.000 0.412 63 N N 0.448 119.093 118.700 -0.092 0.000 2.289 63 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 63 N C 1.782 177.288 175.510 -0.006 0.000 1.016 63 N CA 1.467 54.491 53.050 -0.042 0.000 0.872 63 N CB 0.056 38.529 38.487 -0.024 0.000 0.973 63 N HN 0.693 nan 8.380 nan 0.000 0.433 64 S N -0.375 115.316 115.700 -0.015 0.000 2.474 64 S HA -0.003 4.467 4.470 -0.000 0.000 0.235 64 S C 1.462 176.113 174.600 0.086 0.000 0.997 64 S CA 0.593 58.819 58.200 0.043 0.000 0.949 64 S CB -0.249 62.985 63.200 0.058 0.000 0.766 64 S HN 0.255 nan 8.310 nan 0.000 0.517 65 L N 0.172 121.441 121.223 0.078 0.000 2.700 65 L HA 0.409 4.749 4.340 -0.000 0.000 0.234 65 L C 0.499 177.512 176.870 0.237 0.000 1.156 65 L CA -0.190 54.752 54.840 0.170 0.000 0.946 65 L CB -0.177 41.968 42.059 0.143 0.000 1.216 65 L HN 0.258 nan 8.230 nan 0.000 0.493 66 M N 0.236 119.918 119.600 0.137 0.000 2.250 66 M HA 0.247 4.727 4.480 -0.000 0.000 0.344 66 M C -0.670 175.803 176.300 0.288 0.000 1.150 66 M CA 0.153 55.500 55.300 0.079 0.000 1.147 66 M CB 0.905 33.504 32.600 -0.002 0.000 1.498 66 M HN 0.147 nan 8.290 nan 0.000 0.461 67 W N 1.029 122.376 121.300 0.079 0.000 3.025 67 W HA 0.505 5.165 4.660 -0.000 0.000 0.343 67 W C -1.963 174.658 176.519 0.170 0.000 1.246 67 W CA -1.009 56.408 57.345 0.120 0.000 1.178 67 W CB 0.459 29.956 29.460 0.061 0.000 1.463 67 W HN 0.388 nan 8.180 nan 0.000 0.578 68 D N 2.217 122.852 120.400 0.392 0.000 2.359 68 D HA 0.356 4.996 4.640 -0.000 0.000 0.230 68 D C -1.463 175.065 176.300 0.381 0.000 1.118 68 D CA -2.488 51.648 54.000 0.226 0.000 0.844 68 D CB 1.939 42.839 40.800 0.166 0.000 1.059 68 D HN 0.041 nan 8.370 nan 0.000 0.493 69 P HA -0.147 nan 4.420 nan 0.000 0.217 69 P C 0.743 178.158 177.300 0.192 0.000 1.151 69 P CA 1.086 64.322 63.100 0.226 0.000 0.849 69 P CB 0.302 31.941 31.700 -0.101 0.000 0.787 70 N N -0.832 117.922 118.700 0.089 0.000 2.223 70 N HA -0.137 4.603 4.740 -0.000 0.000 0.185 70 N C 1.451 176.973 175.510 0.019 0.000 1.016 70 N CA 0.905 53.981 53.050 0.042 0.000 0.863 70 N CB -0.538 37.955 38.487 0.010 0.000 0.983 70 N HN 0.218 nan 8.380 nan 0.000 0.429 71 E N -0.823 119.389 120.200 0.021 0.000 2.418 71 E HA -0.062 4.288 4.350 -0.000 0.000 0.197 71 E C -0.131 176.218 176.600 -0.418 0.000 1.026 71 E CA 0.680 56.964 56.400 -0.194 0.000 0.862 71 E CB 0.114 29.670 29.700 -0.240 0.000 0.799 71 E HN 0.544 nan 8.360 nan 0.000 0.518 72 Y N -0.322 120.007 120.300 0.049 0.000 2.577 72 Y HA 0.325 4.875 4.550 0.000 0.000 0.307 72 Y C 0.988 176.892 175.900 0.006 0.000 0.940 72 Y CA -0.158 57.939 58.100 -0.005 0.000 1.132 72 Y CB 1.125 39.544 38.460 -0.068 0.000 1.184 72 Y HN 0.030 nan 8.280 nan 0.000 0.611 73 G N 1.208 110.062 108.800 0.091 0.000 2.198 73 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.260 73 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.260 73 G C 0.319 175.265 174.900 0.077 0.000 1.025 73 G CA 0.441 45.578 45.100 0.063 0.000 0.769 73 G HN 0.793 nan 8.290 nan 0.000 0.507 74 N N -2.026 116.731 118.700 0.096 0.000 2.747 74 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 74 N C 0.337 175.913 175.510 0.110 0.000 1.107 74 N CA 0.766 53.863 53.050 0.078 0.000 0.707 74 N CB -1.005 37.504 38.487 0.035 0.000 1.054 74 N HN 0.694 nan 8.380 nan 0.000 0.555 75 I N 0.803 121.490 120.570 0.195 0.000 2.441 75 I HA 0.073 4.243 4.170 -0.000 0.000 0.287 75 I C 1.746 178.109 176.117 0.409 0.000 1.049 75 I CA 0.200 61.649 61.300 0.249 0.000 1.381 75 I CB 1.016 39.133 38.000 0.196 0.000 1.409 75 I HN 0.247 nan 8.210 nan 0.000 0.523 76 T N -0.334 114.412 114.554 0.319 0.000 2.971 76 T HA 0.211 4.561 4.350 -0.000 0.000 0.252 76 T C -0.072 174.880 174.700 0.420 0.000 1.022 76 T CA -0.213 62.043 62.100 0.260 0.000 0.980 76 T CB 0.027 68.945 68.868 0.084 0.000 1.044 76 T HN 0.672 nan 8.240 nan 0.000 0.501 77 D N 0.896 121.580 120.400 0.473 0.000 2.639 77 D HA 0.542 5.182 4.640 -0.000 0.000 0.271 77 D C -1.000 175.545 176.300 0.407 0.000 1.254 77 D CA -1.176 53.066 54.000 0.403 0.000 0.810 77 D CB 0.808 41.694 40.800 0.143 0.000 1.351 77 D HN 0.319 nan 8.370 nan 0.000 0.427 78 F N -2.658 117.393 119.950 0.168 0.000 2.668 78 F HA 0.775 5.302 4.527 -0.000 0.000 0.309 78 F C -0.879 174.954 175.800 0.055 0.000 1.117 78 F CA -1.251 56.785 58.000 0.059 0.000 0.951 78 F CB 1.269 40.247 39.000 -0.036 0.000 1.323 78 F HN 0.133 nan 8.300 nan 0.000 0.451 79 R N 0.981 121.627 120.500 0.245 0.000 2.357 79 R HA 0.694 5.034 4.340 -0.000 0.000 0.296 79 R C -0.654 175.822 176.300 0.293 0.000 1.052 79 R CA -0.220 55.975 56.100 0.159 0.000 0.988 79 R CB 1.408 31.773 30.300 0.110 0.000 1.025 79 R HN 0.885 nan 8.270 nan 0.000 0.469 80 T N 0.612 115.284 114.554 0.196 0.000 2.982 80 T HA 0.234 4.584 4.350 -0.000 0.000 0.321 80 T C -0.835 173.903 174.700 0.062 0.000 1.229 80 T CA -0.565 61.669 62.100 0.224 0.000 1.044 80 T CB 1.115 70.264 68.868 0.468 0.000 1.184 80 T HN 0.522 nan 8.240 nan 0.000 0.477 81 S N 2.430 118.140 115.700 0.017 0.000 2.573 81 S HA 0.244 4.714 4.470 -0.000 0.000 0.297 81 S C 1.745 176.275 174.600 -0.118 0.000 1.280 81 S CA 0.379 58.551 58.200 -0.046 0.000 1.061 81 S CB 0.072 63.237 63.200 -0.059 0.000 0.812 81 S HN 0.951 nan 8.310 nan 0.000 0.500 82 A N 4.899 127.607 122.820 -0.187 0.000 2.019 82 A HA 0.073 4.393 4.320 -0.000 0.000 0.219 82 A C 2.328 179.782 177.584 -0.216 0.000 1.164 82 A CA 1.759 53.591 52.037 -0.342 0.000 0.644 82 A CB -1.120 17.509 19.000 -0.618 0.000 0.805 82 A HN 1.238 nan 8.150 nan 0.000 0.449 83 A N -0.221 122.508 122.820 -0.152 0.000 2.014 83 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 83 A C 1.513 179.008 177.584 -0.149 0.000 1.163 83 A CA 1.552 53.515 52.037 -0.124 0.000 0.652 83 A CB -0.365 18.580 19.000 -0.092 0.000 0.808 83 A HN 0.408 nan 8.150 nan 0.000 0.449 84 D N -0.289 119.981 120.400 -0.217 0.000 2.348 84 D HA 0.097 4.737 4.640 -0.000 0.000 0.216 84 D C 0.785 176.872 176.300 -0.356 0.000 0.970 84 D CA 0.851 54.603 54.000 -0.413 0.000 0.889 84 D CB -0.065 40.335 40.800 -0.667 0.000 0.912 84 D HN 0.734 nan 8.370 nan 0.000 0.524 85 I N -5.056 115.447 120.570 -0.112 0.000 3.145 85 I HA 0.479 4.649 4.170 -0.000 0.000 0.313 85 I C -0.819 175.406 176.117 0.179 0.000 1.122 85 I CA -1.583 59.780 61.300 0.104 0.000 0.987 85 I CB 1.682 39.802 38.000 0.200 0.000 1.236 85 I HN -0.241 nan 8.210 nan 0.000 0.453 86 W N 3.701 125.095 121.300 0.157 0.000 2.216 86 W HA 0.530 5.190 4.660 -0.000 0.000 0.326 86 W C -0.331 176.237 176.519 0.081 0.000 1.319 86 W CA 0.617 58.046 57.345 0.140 0.000 1.213 86 W CB 0.936 30.569 29.460 0.288 0.000 1.171 86 W HN 0.761 nan 8.180 nan 0.000 0.557 87 T N 4.809 118.844 114.554 -0.865 0.000 2.906 87 T HA 0.568 4.918 4.350 -0.000 0.000 0.295 87 T C -2.639 170.960 174.700 -1.835 0.000 1.061 87 T CA -2.239 59.219 62.100 -1.069 0.000 1.000 87 T CB 1.697 70.286 68.868 -0.466 0.000 1.103 87 T HN 0.299 nan 8.240 nan 0.000 0.486 88 P HA 0.223 nan 4.420 nan 0.000 0.275 88 P C -0.354 176.719 177.300 -0.378 0.000 1.228 88 P CA -0.192 62.356 63.100 -0.920 0.000 0.786 88 P CB 0.538 31.964 31.700 -0.457 0.000 0.927 89 D N 2.649 122.984 120.400 -0.108 0.000 3.057 89 D HA 0.060 4.700 4.640 -0.000 0.000 0.246 89 D C 0.076 176.461 176.300 0.142 0.000 1.238 89 D CA -0.285 53.734 54.000 0.032 0.000 0.949 89 D CB -0.472 40.404 40.800 0.127 0.000 1.086 89 D HN 0.079 nan 8.370 nan 0.000 0.487 90 I N 1.303 121.948 120.570 0.124 0.000 2.533 90 I HA 0.132 4.302 4.170 -0.000 0.000 0.284 90 I C 0.514 176.797 176.117 0.276 0.000 1.109 90 I CA 0.198 61.632 61.300 0.222 0.000 1.412 90 I CB 0.424 38.546 38.000 0.202 0.000 1.396 90 I HN 0.026 nan 8.210 nan 0.000 0.543 91 T N 4.988 119.748 114.554 0.342 0.000 2.912 91 T HA 0.620 4.970 4.350 -0.000 0.000 0.299 91 T C -0.044 174.826 174.700 0.283 0.000 1.052 91 T CA -0.598 61.680 62.100 0.297 0.000 0.996 91 T CB 2.094 71.121 68.868 0.265 0.000 1.070 91 T HN 0.680 nan 8.240 nan 0.000 0.465 92 A N 1.381 124.267 122.820 0.110 0.000 2.401 92 A HA 0.419 4.739 4.320 -0.000 0.000 0.259 92 A C 0.529 178.117 177.584 0.006 0.000 1.103 92 A CA -0.306 51.566 52.037 -0.275 0.000 0.789 92 A CB -0.062 18.695 19.000 -0.405 0.000 1.035 92 A HN 1.064 nan 8.150 nan 0.000 0.491 93 Y N 2.417 122.652 120.300 -0.109 0.000 2.314 93 Y HA -0.082 4.468 4.550 -0.000 0.000 0.293 93 Y C 1.912 177.858 175.900 0.077 0.000 1.129 93 Y CA 2.001 60.146 58.100 0.075 0.000 1.201 93 Y CB 0.317 38.792 38.460 0.024 0.000 0.999 93 Y HN 0.645 nan 8.280 nan 0.000 0.541 94 S N -0.357 115.369 115.700 0.042 0.000 2.711 94 S HA 0.234 4.704 4.470 -0.000 0.000 0.247 94 S C 0.108 174.748 174.600 0.067 0.000 1.079 94 S CA -0.252 57.971 58.200 0.038 0.000 1.050 94 S CB -0.633 62.661 63.200 0.156 0.000 0.885 94 S HN 0.318 nan 8.310 nan 0.000 0.498 95 S N 1.378 117.090 115.700 0.021 0.000 2.579 95 S HA 0.320 4.790 4.470 -0.000 0.000 0.275 95 S C 1.040 175.650 174.600 0.017 0.000 1.345 95 S CA 0.343 58.575 58.200 0.053 0.000 1.031 95 S CB 0.873 64.087 63.200 0.024 0.000 0.892 95 S HN 0.616 nan 8.310 nan 0.000 0.529 96 T N -1.209 113.362 114.554 0.028 0.000 2.975 96 T HA 0.354 4.704 4.350 -0.000 0.000 0.257 96 T C 0.442 175.137 174.700 -0.007 0.000 1.003 96 T CA -0.541 61.557 62.100 -0.003 0.000 0.932 96 T CB -0.000 68.862 68.868 -0.010 0.000 1.087 96 T HN 0.619 nan 8.240 nan 0.000 0.512 97 R N 1.265 121.768 120.500 0.006 0.000 2.836 97 R HA 0.580 4.920 4.340 -0.000 0.000 0.269 97 R C -3.269 173.029 176.300 -0.003 0.000 1.010 97 R CA -2.281 53.819 56.100 -0.001 0.000 0.930 97 R CB -0.106 30.201 30.300 0.011 0.000 1.218 97 R HN 0.049 nan 8.270 nan 0.000 0.473 98 P HA 0.060 nan 4.420 nan 0.000 0.268 98 P C -0.108 177.198 177.300 0.010 0.000 1.204 98 P CA -0.307 62.782 63.100 -0.019 0.000 0.768 98 P CB 0.422 32.104 31.700 -0.029 0.000 0.842 99 V N 3.847 123.775 119.914 0.024 0.000 2.788 99 V HA -0.068 4.052 4.120 -0.000 0.000 0.307 99 V C 0.732 176.836 176.094 0.017 0.000 1.069 99 V CA 0.591 62.920 62.300 0.047 0.000 1.173 99 V CB -0.085 31.786 31.823 0.080 0.000 0.925 99 V HN 0.516 nan 8.190 nan 0.000 0.492 100 Q N 2.826 122.631 119.800 0.008 0.000 2.325 100 Q HA 0.465 4.805 4.340 -0.000 0.000 0.262 100 Q C -0.972 175.010 176.000 -0.031 0.000 0.968 100 Q CA -0.589 55.208 55.803 -0.009 0.000 0.877 100 Q CB 2.156 30.889 28.738 -0.008 0.000 1.253 100 Q HN 0.603 nan 8.270 nan 0.000 0.448 101 V N 5.043 124.941 119.914 -0.026 0.000 2.461 101 V HA 0.097 4.217 4.120 -0.000 0.000 0.275 101 V C 0.753 176.823 176.094 -0.040 0.000 1.047 101 V CA 0.157 62.435 62.300 -0.037 0.000 0.955 101 V CB 0.890 32.706 31.823 -0.010 0.000 0.988 101 V HN 0.794 nan 8.190 nan 0.000 0.471 102 L N 3.980 125.167 121.223 -0.059 0.000 2.693 102 L HA 0.250 4.590 4.340 -0.000 0.000 0.235 102 L C 0.802 177.643 176.870 -0.047 0.000 1.127 102 L CA 0.211 55.022 54.840 -0.050 0.000 0.914 102 L CB 0.369 42.395 42.059 -0.055 0.000 1.193 102 L HN 0.775 nan 8.230 nan 0.000 0.502 103 S N -1.707 113.960 115.700 -0.055 0.000 2.632 103 S HA 0.676 5.146 4.470 -0.000 0.000 0.289 103 S C -2.862 171.726 174.600 -0.019 0.000 1.115 103 S CA -1.554 56.612 58.200 -0.056 0.000 0.889 103 S CB 1.741 64.875 63.200 -0.110 0.000 1.116 103 S HN -0.255 nan 8.310 nan 0.000 0.486 104 P HA 0.173 nan 4.420 nan 0.000 0.265 104 P C -0.971 176.392 177.300 0.104 0.000 1.187 104 P CA 0.041 63.162 63.100 0.035 0.000 0.766 104 P CB 0.047 31.762 31.700 0.025 0.000 0.820 105 Q N 2.251 122.132 119.800 0.134 0.000 2.835 105 Q HA 0.397 4.737 4.340 -0.000 0.000 0.235 105 Q C -0.376 175.715 176.000 0.151 0.000 1.313 105 Q CA 0.174 56.126 55.803 0.248 0.000 1.053 105 Q CB -0.296 28.533 28.738 0.151 0.000 1.443 105 Q HN 0.419 nan 8.270 nan 0.000 0.576 106 I N 0.632 121.343 120.570 0.236 0.000 2.533 106 I HA 0.689 4.859 4.170 -0.000 0.000 0.290 106 I C -0.577 175.638 176.117 0.163 0.000 1.056 106 I CA -0.956 60.408 61.300 0.106 0.000 1.057 106 I CB 2.001 40.050 38.000 0.081 0.000 1.240 106 I HN 0.329 nan 8.210 nan 0.000 0.423 107 A N 5.306 128.132 122.820 0.011 0.000 2.346 107 A HA 0.926 5.246 4.320 -0.000 0.000 0.313 107 A C -1.059 176.495 177.584 -0.049 0.000 1.140 107 A CA -0.628 51.412 52.037 0.006 0.000 0.826 107 A CB 1.755 20.652 19.000 -0.171 0.000 1.332 107 A HN 0.399 nan 8.150 nan 0.000 0.457 108 V N 0.963 120.814 119.914 -0.105 0.000 2.409 108 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 108 V C -0.553 175.368 176.094 -0.288 0.000 1.020 108 V CA -0.475 61.723 62.300 -0.170 0.000 0.848 108 V CB 1.365 33.125 31.823 -0.105 0.000 0.990 108 V HN 0.618 nan 8.190 nan 0.000 0.430 109 V N 4.113 123.752 119.914 -0.459 0.000 2.435 109 V HA 0.513 4.633 4.120 -0.000 0.000 0.290 109 V C 0.404 176.338 176.094 -0.267 0.000 1.030 109 V CA -0.240 61.786 62.300 -0.457 0.000 0.881 109 V CB 1.853 33.273 31.823 -0.671 0.000 0.983 109 V HN 0.940 nan 8.190 nan 0.000 0.445 110 T N 2.329 116.759 114.554 -0.207 0.000 2.943 110 T HA 0.292 4.642 4.350 -0.000 0.000 0.284 110 T C 1.152 175.489 174.700 -0.605 0.000 1.015 110 T CA -0.063 61.901 62.100 -0.228 0.000 1.042 110 T CB 1.115 69.826 68.868 -0.262 0.000 1.055 110 T HN 0.981 nan 8.240 nan 0.000 0.500 111 H N 0.438 118.892 119.070 -1.026 0.000 2.489 111 H HA -0.056 4.500 4.556 0.000 0.000 0.293 111 H C 1.323 176.105 175.328 -0.910 0.000 1.066 111 H CA 1.638 56.571 56.048 -1.858 0.000 1.305 111 H CB -0.149 28.681 29.762 -1.554 0.000 1.386 111 H HN 0.537 nan 8.280 nan 0.000 0.551 112 D N -0.135 119.644 120.400 -1.034 0.000 2.336 112 D HA 0.060 4.700 4.640 -0.000 0.000 0.229 112 D C 1.661 177.746 176.300 -0.358 0.000 1.061 112 D CA 0.538 54.175 54.000 -0.605 0.000 0.875 112 D CB -0.459 40.004 40.800 -0.561 0.000 0.904 112 D HN 0.679 nan 8.370 nan 0.000 0.525 113 G N 0.239 108.841 108.800 -0.331 0.000 2.176 113 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 113 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 113 G C 0.362 175.142 174.900 -0.201 0.000 0.979 113 G CA 0.353 45.347 45.100 -0.176 0.000 0.641 113 G HN 0.795 nan 8.290 nan 0.000 0.530 114 S N -0.583 114.956 115.700 -0.268 0.000 2.580 114 S HA 0.724 5.194 4.470 -0.000 0.000 0.274 114 S C -0.018 174.353 174.600 -0.381 0.000 1.329 114 S CA -0.119 57.903 58.200 -0.296 0.000 1.036 114 S CB 2.648 65.691 63.200 -0.262 0.000 0.919 114 S HN 1.120 nan 8.310 nan 0.000 0.515 115 V N 3.514 123.075 119.914 -0.589 0.000 2.656 115 V HA 0.588 4.708 4.120 -0.000 0.000 0.307 115 V C -0.368 175.283 176.094 -0.739 0.000 1.051 115 V CA -0.724 61.123 62.300 -0.755 0.000 0.893 115 V CB 1.727 32.817 31.823 -1.221 0.000 0.999 115 V HN 1.041 nan 8.190 nan 0.000 0.426 116 M N 4.778 124.105 119.600 -0.455 0.000 2.395 116 M HA 0.752 5.232 4.480 -0.000 0.000 0.307 116 M C -2.233 174.029 176.300 -0.063 0.000 1.091 116 M CA -0.515 54.627 55.300 -0.263 0.000 0.919 116 M CB 2.040 34.547 32.600 -0.155 0.000 1.662 116 M HN 0.639 nan 8.290 nan 0.000 0.440 117 F N 6.244 126.104 119.950 -0.149 0.000 2.573 117 F HA 0.598 5.125 4.527 -0.000 0.000 0.316 117 F C -1.751 174.040 175.800 -0.015 0.000 1.148 117 F CA -1.192 56.788 58.000 -0.033 0.000 0.940 117 F CB 1.411 40.487 39.000 0.127 0.000 1.214 117 F HN 0.494 nan 8.300 nan 0.000 0.448 118 I N 7.994 128.347 120.570 -0.362 0.000 2.862 118 I HA 0.239 4.409 4.170 -0.000 0.000 0.285 118 I C -2.531 173.262 176.117 -0.540 0.000 1.339 118 I CA -1.521 59.541 61.300 -0.396 0.000 1.002 118 I CB 0.949 38.796 38.000 -0.255 0.000 1.618 118 I HN 0.283 nan 8.210 nan 0.000 0.593 119 P HA 0.285 nan 4.420 nan 0.000 0.280 119 P C -0.358 176.778 177.300 -0.273 0.000 1.244 119 P CA -0.092 62.687 63.100 -0.535 0.000 0.784 119 P CB 1.715 33.051 31.700 -0.608 0.000 0.913 120 A N 3.759 126.463 122.820 -0.193 0.000 2.309 120 A HA 0.487 4.807 4.320 -0.000 0.000 0.298 120 A C -0.118 177.354 177.584 -0.187 0.000 1.165 120 A CA -0.333 51.650 52.037 -0.090 0.000 0.821 120 A CB 0.481 19.484 19.000 0.004 0.000 1.102 120 A HN 0.600 nan 8.150 nan 0.000 0.500 121 Q N 0.563 120.150 119.800 -0.355 0.000 2.379 121 Q HA 0.445 4.785 4.340 -0.000 0.000 0.278 121 Q C -0.871 174.906 176.000 -0.372 0.000 1.068 121 Q CA -0.770 54.807 55.803 -0.378 0.000 0.816 121 Q CB 2.927 31.380 28.738 -0.476 0.000 1.387 121 Q HN 0.775 nan 8.270 nan 0.000 0.413 122 R N 1.814 122.224 120.500 -0.150 0.000 2.346 122 R HA 0.578 4.918 4.340 -0.000 0.000 0.311 122 R C -1.621 174.721 176.300 0.071 0.000 0.983 122 R CA -0.597 55.483 56.100 -0.033 0.000 0.880 122 R CB 0.827 31.126 30.300 -0.001 0.000 1.100 122 R HN 0.532 nan 8.270 nan 0.000 0.453 123 L N 2.547 123.896 121.223 0.211 0.000 2.381 123 L HA 0.423 4.763 4.340 -0.000 0.000 0.274 123 L C -1.256 175.784 176.870 0.283 0.000 0.988 123 L CA -0.017 54.996 54.840 0.288 0.000 0.824 123 L CB 2.409 44.760 42.059 0.487 0.000 1.263 123 L HN 0.499 nan 8.230 nan 0.000 0.410 124 S N 5.221 121.045 115.700 0.206 0.000 2.457 124 S HA 0.756 5.226 4.470 -0.000 0.000 0.289 124 S C -0.743 173.992 174.600 0.225 0.000 1.163 124 S CA -0.326 57.977 58.200 0.171 0.000 1.078 124 S CB 0.338 63.578 63.200 0.067 0.000 0.987 124 S HN 0.515 nan 8.310 nan 0.000 0.482 125 F N 0.233 120.186 119.950 0.004 0.000 2.650 125 F HA 0.693 5.220 4.527 -0.000 0.000 0.320 125 F C -0.835 174.957 175.800 -0.012 0.000 1.091 125 F CA -1.658 56.332 58.000 -0.016 0.000 0.962 125 F CB 1.004 39.982 39.000 -0.037 0.000 1.363 125 F HN 0.261 nan 8.300 nan 0.000 0.482 126 M N 3.038 122.594 119.600 -0.073 0.000 2.251 126 M HA 0.369 4.849 4.480 -0.000 0.000 0.346 126 M C -0.873 175.266 176.300 -0.268 0.000 1.499 126 M CA -0.038 55.173 55.300 -0.148 0.000 1.128 126 M CB 0.560 33.162 32.600 0.003 0.000 1.809 126 M HN 0.716 nan 8.290 nan 0.000 0.464 127 c N 3.865 122.262 118.600 -0.340 0.000 2.947 127 c HA 0.299 4.869 4.570 -0.000 0.000 0.401 127 c C -1.299 172.709 174.090 -0.136 0.000 1.019 127 c CA -0.957 55.208 56.329 -0.273 0.000 1.230 127 c CB 1.200 43.350 42.510 -0.601 0.000 1.644 127 c HN 0.882 nan 8.230 nan 0.000 0.523 128 D N 6.898 127.267 120.400 -0.052 0.000 2.365 128 D HA 0.375 5.015 4.640 -0.000 0.000 0.237 128 D C -1.196 175.087 176.300 -0.029 0.000 1.190 128 D CA -1.810 52.167 54.000 -0.037 0.000 0.867 128 D CB 1.413 42.197 40.800 -0.026 0.000 1.050 128 D HN 0.537 nan 8.370 nan 0.000 0.491 129 P HA 0.031 nan 4.420 nan 0.000 0.255 129 P C -0.179 177.065 177.300 -0.093 0.000 1.301 129 P CA -0.201 62.871 63.100 -0.046 0.000 0.817 129 P CB -0.190 31.518 31.700 0.014 0.000 1.259 130 T N 0.862 115.376 114.554 -0.068 0.000 2.871 130 T HA 0.287 4.637 4.350 -0.000 0.000 0.296 130 T C 1.508 176.154 174.700 -0.091 0.000 0.998 130 T CA 1.471 63.535 62.100 -0.060 0.000 1.162 130 T CB -0.168 68.675 68.868 -0.042 0.000 0.947 130 T HN 0.383 nan 8.240 nan 0.000 0.536 131 G N 2.129 110.883 108.800 -0.076 0.000 2.175 131 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 131 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 131 G C 1.069 175.897 174.900 -0.120 0.000 0.982 131 G CA 0.186 45.234 45.100 -0.087 0.000 0.641 131 G HN 0.704 nan 8.290 nan 0.000 0.527 132 V N 1.922 121.748 119.914 -0.146 0.000 2.594 132 V HA -0.034 4.086 4.120 -0.000 0.000 0.253 132 V C 2.021 178.113 176.094 -0.003 0.000 1.069 132 V CA 2.735 64.947 62.300 -0.147 0.000 1.082 132 V CB -0.177 31.577 31.823 -0.114 0.000 0.680 132 V HN 0.671 nan 8.190 nan 0.000 0.469 133 D N 0.043 120.448 120.400 0.009 0.000 2.519 133 D HA 0.088 4.728 4.640 -0.000 0.000 0.238 133 D C 0.442 176.744 176.300 0.002 0.000 1.192 133 D CA 0.620 54.635 54.000 0.025 0.000 0.835 133 D CB -0.135 40.683 40.800 0.030 0.000 0.975 133 D HN 0.596 nan 8.370 nan 0.000 0.490 134 S N -1.876 113.815 115.700 -0.015 0.000 2.667 134 S HA 0.296 4.766 4.470 -0.000 0.000 0.292 134 S C 0.783 175.371 174.600 -0.020 0.000 1.126 134 S CA -0.859 57.329 58.200 -0.019 0.000 0.881 134 S CB 2.523 65.705 63.200 -0.030 0.000 1.132 134 S HN -0.036 nan 8.310 nan 0.000 0.492 135 E N 0.329 120.519 120.200 -0.016 0.000 2.150 135 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 135 E C 1.447 178.032 176.600 -0.024 0.000 0.985 135 E CA 1.134 57.526 56.400 -0.014 0.000 0.814 135 E CB -0.093 29.601 29.700 -0.010 0.000 0.752 135 E HN 0.753 nan 8.360 nan 0.000 0.466 136 E N -0.382 119.798 120.200 -0.034 0.000 2.051 136 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 136 E C 0.754 177.312 176.600 -0.071 0.000 0.991 136 E CA 1.129 57.502 56.400 -0.045 0.000 0.799 136 E CB -0.132 29.540 29.700 -0.047 0.000 0.748 136 E HN 0.415 nan 8.360 nan 0.000 0.449 137 G N -1.006 107.737 108.800 -0.096 0.000 2.796 137 G HA2 0.005 3.965 3.960 -0.000 0.000 0.571 137 G HA3 0.005 3.965 3.960 -0.000 0.000 0.571 137 G C -0.417 174.325 174.900 -0.263 0.000 1.370 137 G CA -0.564 44.430 45.100 -0.177 0.000 0.856 137 G HN 0.594 nan 8.290 nan 0.000 0.538 138 A N -0.775 121.734 122.820 -0.519 0.000 2.294 138 A HA 0.962 5.282 4.320 -0.000 0.000 0.330 138 A C 0.333 177.662 177.584 -0.424 0.000 1.133 138 A CA 0.575 52.295 52.037 -0.529 0.000 0.836 138 A CB 1.515 20.075 19.000 -0.734 0.000 1.190 138 A HN 1.682 nan 8.150 nan 0.000 0.492 139 T N 0.342 114.801 114.554 -0.159 0.000 2.848 139 T HA 0.580 4.930 4.350 -0.000 0.000 0.285 139 T C -0.875 173.896 174.700 0.118 0.000 0.995 139 T CA -0.248 61.860 62.100 0.014 0.000 0.970 139 T CB 0.841 69.712 68.868 0.006 0.000 0.976 139 T HN 0.752 nan 8.240 nan 0.000 0.441 140 c N 1.989 120.732 118.600 0.238 0.000 3.090 140 c HA 0.978 5.548 4.570 -0.000 0.000 0.305 140 c C -0.398 173.828 174.090 0.227 0.000 1.292 140 c CA -0.704 55.790 56.329 0.275 0.000 1.482 140 c CB 1.398 44.161 42.510 0.421 0.000 1.897 140 c HN 1.115 nan 8.230 nan 0.000 0.469 141 A N 0.854 123.803 122.820 0.216 0.000 2.475 141 A HA 0.909 5.229 4.320 -0.000 0.000 0.301 141 A C -1.480 176.126 177.584 0.036 0.000 1.059 141 A CA -0.499 51.583 52.037 0.074 0.000 0.710 141 A CB 1.692 20.720 19.000 0.047 0.000 1.288 141 A HN 1.606 nan 8.150 nan 0.000 0.408 142 V N 2.682 122.493 119.914 -0.172 0.000 2.711 142 V HA 0.635 4.755 4.120 -0.000 0.000 0.304 142 V C -1.045 174.852 176.094 -0.328 0.000 1.097 142 V CA -0.679 61.439 62.300 -0.303 0.000 0.906 142 V CB 1.933 33.326 31.823 -0.717 0.000 1.015 142 V HN 1.087 nan 8.190 nan 0.000 0.427 143 K N 5.300 125.548 120.400 -0.254 0.000 2.123 143 K HA 0.761 5.081 4.320 -0.000 0.000 0.259 143 K C -1.517 174.932 176.600 -0.251 0.000 0.960 143 K CA -0.523 55.689 56.287 -0.126 0.000 0.872 143 K CB 1.909 34.392 32.500 -0.028 0.000 1.079 143 K HN 0.423 nan 8.250 nan 0.000 0.440 144 F N 0.159 120.157 119.950 0.080 0.000 2.532 144 F HA 0.668 5.195 4.527 0.000 0.000 0.321 144 F C 0.480 176.392 175.800 0.187 0.000 1.089 144 F CA -0.267 57.835 58.000 0.169 0.000 0.926 144 F CB 2.838 41.999 39.000 0.268 0.000 1.168 144 F HN 0.891 nan 8.300 nan 0.000 0.459 145 G N 0.241 109.262 108.800 0.369 0.000 2.506 145 G HA2 0.376 4.336 3.960 -0.000 0.000 0.292 145 G HA3 0.376 4.336 3.960 -0.000 0.000 0.292 145 G C -1.674 173.410 174.900 0.306 0.000 1.425 145 G CA -0.913 44.363 45.100 0.293 0.000 0.788 145 G HN 0.584 nan 8.290 nan 0.000 0.490 146 S N -0.211 115.667 115.700 0.298 0.000 2.533 146 S HA 0.105 4.575 4.470 -0.000 0.000 0.282 146 S C 1.052 175.862 174.600 0.351 0.000 1.304 146 S CA -0.133 58.273 58.200 0.344 0.000 1.063 146 S CB 0.179 63.613 63.200 0.390 0.000 0.881 146 S HN 0.562 nan 8.310 nan 0.000 0.493 147 W N 4.722 126.101 121.300 0.132 0.000 2.409 147 W HA -0.059 4.601 4.660 -0.000 0.000 0.299 147 W C 1.428 177.976 176.519 0.048 0.000 1.203 147 W CA 1.747 59.113 57.345 0.035 0.000 1.298 147 W CB -0.062 29.397 29.460 -0.002 0.000 1.127 147 W HN 0.734 nan 8.180 nan 0.000 0.528 148 V N -3.185 116.850 119.914 0.202 0.000 3.645 148 V HA 0.224 4.344 4.120 -0.000 0.000 0.275 148 V C -0.512 175.565 176.094 -0.027 0.000 1.356 148 V CA -0.076 62.238 62.300 0.023 0.000 1.051 148 V CB -0.905 30.849 31.823 -0.115 0.000 0.828 148 V HN -0.037 nan 8.190 nan 0.000 0.441 149 Y N 2.650 123.112 120.300 0.270 0.000 2.328 149 Y HA 0.695 5.245 4.550 0.000 0.000 0.337 149 Y C 1.105 176.848 175.900 -0.262 0.000 1.008 149 Y CA -0.245 57.901 58.100 0.078 0.000 1.129 149 Y CB 1.518 40.037 38.460 0.098 0.000 1.185 149 Y HN 0.302 nan 8.280 nan 0.000 0.476 150 S N 0.871 116.305 115.700 -0.442 0.000 2.634 150 S HA 0.250 4.720 4.470 -0.000 0.000 0.261 150 S C 1.582 175.997 174.600 -0.307 0.000 1.271 150 S CA -0.245 57.387 58.200 -0.947 0.000 0.985 150 S CB 0.897 63.778 63.200 -0.532 0.000 0.968 150 S HN 0.926 nan 8.310 nan 0.000 0.568 151 G N -0.394 108.245 108.800 -0.268 0.000 2.501 151 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.220 151 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.220 151 G C 0.762 175.527 174.900 -0.224 0.000 1.114 151 G CA 0.363 45.344 45.100 -0.200 0.000 0.757 151 G HN 0.650 nan 8.290 nan 0.000 0.559 152 F N 0.229 120.122 119.950 -0.095 0.000 2.456 152 F HA 0.180 4.708 4.527 0.000 0.000 0.298 152 F C 2.540 178.315 175.800 -0.041 0.000 1.104 152 F CA 1.095 59.063 58.000 -0.052 0.000 1.435 152 F CB 0.304 39.281 39.000 -0.039 0.000 1.078 152 F HN 0.169 nan 8.300 nan 0.000 0.546 153 E N -0.456 119.811 120.200 0.113 0.000 2.228 153 E HA 0.269 4.619 4.350 -0.000 0.000 0.197 153 E C 0.196 176.768 176.600 -0.046 0.000 0.909 153 E CA 0.378 56.806 56.400 0.047 0.000 0.911 153 E CB 0.636 30.429 29.700 0.154 0.000 0.887 153 E HN 0.090 nan 8.360 nan 0.000 0.481 154 I N 1.408 121.972 120.570 -0.010 0.000 2.406 154 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 154 I C -0.971 175.148 176.117 0.003 0.000 0.999 154 I CA -0.906 60.391 61.300 -0.004 0.000 1.124 154 I CB 1.779 39.815 38.000 0.061 0.000 1.289 154 I HN -0.030 nan 8.210 nan 0.000 0.441 155 D N 6.383 126.785 120.400 0.003 0.000 2.181 155 D HA 0.569 5.209 4.640 -0.000 0.000 0.248 155 D C -1.024 175.302 176.300 0.042 0.000 1.020 155 D CA -0.179 53.822 54.000 0.003 0.000 0.891 155 D CB 1.475 42.264 40.800 -0.017 0.000 1.187 155 D HN 0.281 nan 8.370 nan 0.000 0.443 156 L N 2.933 124.186 121.223 0.049 0.000 2.334 156 L HA 0.537 4.877 4.340 -0.000 0.000 0.276 156 L C 0.047 176.951 176.870 0.058 0.000 1.014 156 L CA -0.848 54.037 54.840 0.074 0.000 0.815 156 L CB 1.561 43.681 42.059 0.102 0.000 1.268 156 L HN 0.469 nan 8.230 nan 0.000 0.428 157 K N 0.211 120.648 120.400 0.061 0.000 2.509 157 K HA 0.767 5.087 4.320 -0.000 0.000 0.266 157 K C -0.988 175.642 176.600 0.050 0.000 0.987 157 K CA -0.804 55.511 56.287 0.048 0.000 0.868 157 K CB 2.184 34.704 32.500 0.034 0.000 1.421 157 K HN 0.521 nan 8.250 nan 0.000 0.444 158 T N -2.051 112.529 114.554 0.044 0.000 2.912 158 T HA 0.296 4.646 4.350 -0.000 0.000 0.288 158 T C -0.219 174.497 174.700 0.027 0.000 1.030 158 T CA -0.712 61.413 62.100 0.040 0.000 1.020 158 T CB 1.499 70.400 68.868 0.055 0.000 1.056 158 T HN 0.511 nan 8.240 nan 0.000 0.480 159 D N 0.461 120.874 120.400 0.020 0.000 2.305 159 D HA 0.155 4.795 4.640 -0.000 0.000 0.206 159 D C 0.754 177.064 176.300 0.016 0.000 0.974 159 D CA 0.952 54.960 54.000 0.014 0.000 0.871 159 D CB 0.563 41.368 40.800 0.008 0.000 0.947 159 D HN 0.715 nan 8.370 nan 0.000 0.516 160 T N -0.323 114.245 114.554 0.023 0.000 2.894 160 T HA 0.169 4.519 4.350 -0.000 0.000 0.309 160 T C -0.735 173.985 174.700 0.032 0.000 1.208 160 T CA -0.738 61.376 62.100 0.024 0.000 1.016 160 T CB 1.821 70.702 68.868 0.022 0.000 1.192 160 T HN -0.147 nan 8.240 nan 0.000 0.491 161 D N 1.764 122.181 120.400 0.028 0.000 2.340 161 D HA 0.053 4.693 4.640 -0.000 0.000 0.220 161 D C 0.048 176.365 176.300 0.028 0.000 1.039 161 D CA 0.079 54.097 54.000 0.030 0.000 0.866 161 D CB 0.308 41.121 40.800 0.022 0.000 0.913 161 D HN 0.302 nan 8.370 nan 0.000 0.523 162 Q N 0.949 120.765 119.800 0.026 0.000 2.278 162 Q HA 0.308 4.648 4.340 -0.000 0.000 0.257 162 Q C -0.215 175.805 176.000 0.033 0.000 0.928 162 Q CA -0.756 55.060 55.803 0.022 0.000 0.932 162 Q CB 2.379 31.127 28.738 0.016 0.000 1.221 162 Q HN 0.000 nan 8.270 nan 0.000 0.434 163 V N 2.625 122.556 119.914 0.029 0.000 2.655 163 V HA -0.049 4.071 4.120 -0.000 0.000 0.300 163 V C 0.547 176.661 176.094 0.033 0.000 1.044 163 V CA -0.194 62.132 62.300 0.043 0.000 1.095 163 V CB 0.827 32.658 31.823 0.013 0.000 0.952 163 V HN 0.628 nan 8.190 nan 0.000 0.485 164 D N 4.142 124.569 120.400 0.045 0.000 2.358 164 D HA 0.138 4.778 4.640 -0.000 0.000 0.258 164 D C 0.444 176.765 176.300 0.035 0.000 1.223 164 D CA 0.261 54.283 54.000 0.037 0.000 0.886 164 D CB 0.875 41.701 40.800 0.044 0.000 1.120 164 D HN 0.466 nan 8.370 nan 0.000 0.482 165 L N 2.807 124.051 121.223 0.035 0.000 2.808 165 L HA 0.022 4.362 4.340 -0.000 0.000 0.246 165 L C 1.997 178.919 176.870 0.087 0.000 1.153 165 L CA -0.068 54.804 54.840 0.053 0.000 0.956 165 L CB 0.130 42.186 42.059 -0.005 0.000 1.270 165 L HN 0.321 nan 8.230 nan 0.000 0.528 166 S N -2.238 113.502 115.700 0.067 0.000 2.515 166 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 166 S C 1.570 176.221 174.600 0.085 0.000 0.987 166 S CA 0.803 59.045 58.200 0.069 0.000 0.936 166 S CB 0.090 63.324 63.200 0.056 0.000 0.766 166 S HN 0.241 nan 8.310 nan 0.000 0.528 167 S N -0.189 115.565 115.700 0.090 0.000 2.749 167 S HA 0.345 4.815 4.470 -0.000 0.000 0.246 167 S C -0.375 174.286 174.600 0.102 0.000 1.023 167 S CA -0.833 57.416 58.200 0.081 0.000 1.012 167 S CB -0.225 63.004 63.200 0.048 0.000 0.942 167 S HN 0.602 nan 8.310 nan 0.000 0.531 168 Y N 2.532 122.850 120.300 0.029 0.000 2.526 168 Y HA 0.247 4.797 4.550 -0.000 0.000 0.330 168 Y C -0.131 175.835 175.900 0.110 0.000 1.156 168 Y CA -0.497 57.637 58.100 0.057 0.000 1.419 168 Y CB 0.203 38.687 38.460 0.041 0.000 1.250 168 Y HN 0.324 nan 8.280 nan 0.000 0.540 169 Y N 6.285 126.239 120.300 -0.577 0.000 2.677 169 Y HA 0.221 4.771 4.550 -0.000 0.000 0.335 169 Y C 0.888 176.684 175.900 -0.173 0.000 1.162 169 Y CA -0.411 57.488 58.100 -0.335 0.000 1.483 169 Y CB 0.524 38.768 38.460 -0.359 0.000 1.209 169 Y HN 0.781 nan 8.280 nan 0.000 0.528 170 A N 3.554 126.168 122.820 -0.343 0.000 2.121 170 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 170 A C 1.600 178.914 177.584 -0.451 0.000 1.154 170 A CA 1.462 53.345 52.037 -0.257 0.000 0.679 170 A CB -0.284 18.645 19.000 -0.119 0.000 0.795 170 A HN 0.629 nan 8.150 nan 0.000 0.458 171 S N -0.201 114.869 115.700 -1.050 0.000 2.588 171 S HA 0.229 4.699 4.470 -0.000 0.000 0.245 171 S C 0.496 174.711 174.600 -0.640 0.000 1.021 171 S CA -0.059 57.693 58.200 -0.747 0.000 1.006 171 S CB -0.035 62.854 63.200 -0.519 0.000 0.830 171 S HN 0.481 nan 8.310 nan 0.000 0.468 172 S N 1.742 117.120 115.700 -0.537 0.000 2.576 172 S HA 0.109 4.579 4.470 -0.000 0.000 0.272 172 S C 1.398 175.968 174.600 -0.049 0.000 1.352 172 S CA -0.210 57.967 58.200 -0.038 0.000 1.021 172 S CB 0.421 63.655 63.200 0.057 0.000 0.887 172 S HN 0.207 nan 8.310 nan 0.000 0.542 173 K N 1.706 122.046 120.400 -0.100 0.000 2.283 173 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 173 K C -0.441 175.836 176.600 -0.540 0.000 1.048 173 K CA 1.104 57.158 56.287 -0.388 0.000 0.948 173 K CB -0.235 31.891 32.500 -0.622 0.000 0.742 173 K HN 0.638 nan 8.250 nan 0.000 0.458 174 Y N 1.293 121.706 120.300 0.188 0.000 2.350 174 Y HA 0.191 4.741 4.550 0.000 0.000 0.338 174 Y C 0.105 176.170 175.900 0.276 0.000 0.961 174 Y CA -1.641 56.607 58.100 0.247 0.000 1.100 174 Y CB 1.250 39.900 38.460 0.317 0.000 1.179 174 Y HN -0.010 nan 8.280 nan 0.000 0.454 175 E N 2.715 123.106 120.200 0.317 0.000 2.231 175 E HA 0.503 4.853 4.350 -0.000 0.000 0.277 175 E C -0.962 175.695 176.600 0.096 0.000 0.999 175 E CA -0.792 55.717 56.400 0.181 0.000 0.827 175 E CB 1.363 31.126 29.700 0.105 0.000 1.101 175 E HN 0.353 nan 8.360 nan 0.000 0.393 176 I N 4.202 124.688 120.570 -0.140 0.000 2.352 176 I HA 0.028 4.198 4.170 -0.000 0.000 0.290 176 I C 1.047 177.125 176.117 -0.065 0.000 1.036 176 I CA -0.286 60.918 61.300 -0.159 0.000 1.336 176 I CB 0.599 38.336 38.000 -0.439 0.000 1.407 176 I HN 0.811 nan 8.210 nan 0.000 0.497 177 L N 4.365 125.589 121.223 0.002 0.000 2.102 177 L HA 0.032 4.372 4.340 -0.000 0.000 0.202 177 L C 0.838 177.700 176.870 -0.013 0.000 1.076 177 L CA 0.745 55.584 54.840 -0.002 0.000 0.761 177 L CB -0.233 41.832 42.059 0.009 0.000 0.921 177 L HN 0.792 nan 8.230 nan 0.000 0.444 178 S N -1.270 114.427 115.700 -0.006 0.000 2.565 178 S HA 0.792 5.262 4.470 -0.000 0.000 0.269 178 S C -1.048 173.544 174.600 -0.015 0.000 1.153 178 S CA -0.415 57.777 58.200 -0.014 0.000 0.835 178 S CB 2.540 65.737 63.200 -0.004 0.000 1.122 178 S HN 0.116 nan 8.310 nan 0.000 0.462 179 A N 1.513 124.318 122.820 -0.025 0.000 2.466 179 A HA 0.797 5.117 4.320 -0.000 0.000 0.284 179 A C -0.278 177.292 177.584 -0.023 0.000 1.049 179 A CA -0.337 51.681 52.037 -0.032 0.000 0.760 179 A CB 0.941 19.907 19.000 -0.056 0.000 1.274 179 A HN 1.676 nan 8.150 nan 0.000 0.412 180 T N -0.075 114.465 114.554 -0.022 0.000 2.908 180 T HA 0.761 5.111 4.350 -0.000 0.000 0.290 180 T C -0.700 173.991 174.700 -0.014 0.000 1.034 180 T CA -0.695 61.400 62.100 -0.008 0.000 1.010 180 T CB 1.631 70.498 68.868 -0.001 0.000 1.068 180 T HN 0.903 nan 8.240 nan 0.000 0.481 181 Q N 0.677 120.487 119.800 0.017 0.000 2.309 181 Q HA 0.628 4.968 4.340 -0.000 0.000 0.270 181 Q C -1.495 174.538 176.000 0.056 0.000 1.023 181 Q CA -0.896 54.933 55.803 0.043 0.000 0.758 181 Q CB 1.778 30.591 28.738 0.125 0.000 1.247 181 Q HN 0.624 nan 8.270 nan 0.000 0.455 182 T N 2.010 116.595 114.554 0.051 0.000 2.879 182 T HA 0.354 4.704 4.350 -0.000 0.000 0.290 182 T C -0.675 174.058 174.700 0.056 0.000 0.993 182 T CA -0.734 61.393 62.100 0.044 0.000 0.975 182 T CB 1.524 70.407 68.868 0.025 0.000 0.981 182 T HN 0.568 nan 8.240 nan 0.000 0.439 183 R N 2.776 123.308 120.500 0.054 0.000 2.489 183 R HA 0.227 4.567 4.340 -0.000 0.000 0.287 183 R C -0.402 175.919 176.300 0.034 0.000 1.053 183 R CA 0.302 56.434 56.100 0.054 0.000 1.036 183 R CB 0.419 30.745 30.300 0.044 0.000 0.966 183 R HN 0.655 nan 8.270 nan 0.000 0.432 184 Q N 2.058 121.880 119.800 0.037 0.000 2.484 184 Q HA 0.519 4.859 4.340 -0.000 0.000 0.285 184 Q C -1.407 174.601 176.000 0.012 0.000 1.097 184 Q CA -1.196 54.616 55.803 0.015 0.000 0.802 184 Q CB 2.880 31.622 28.738 0.008 0.000 1.444 184 Q HN 0.351 nan 8.270 nan 0.000 0.429 185 V N 0.974 120.878 119.914 -0.017 0.000 2.588 185 V HA 0.512 4.632 4.120 -0.000 0.000 0.304 185 V C -0.761 175.284 176.094 -0.081 0.000 1.042 185 V CA -0.639 61.637 62.300 -0.039 0.000 0.877 185 V CB 1.783 33.562 31.823 -0.072 0.000 0.996 185 V HN 0.711 nan 8.190 nan 0.000 0.425 186 Q N 1.611 121.356 119.800 -0.092 0.000 2.482 186 Q HA 0.513 4.853 4.340 -0.000 0.000 0.286 186 Q C -1.566 174.256 176.000 -0.296 0.000 1.007 186 Q CA -0.888 54.783 55.803 -0.219 0.000 0.801 186 Q CB 2.782 31.344 28.738 -0.292 0.000 1.455 186 Q HN 0.762 nan 8.270 nan 0.000 0.398 187 H N 0.430 119.338 119.070 -0.270 0.000 2.472 187 H HA 0.422 4.978 4.556 0.000 0.000 0.335 187 H C -1.133 173.857 175.328 -0.565 0.000 1.136 187 H CA 0.146 56.077 56.048 -0.195 0.000 1.264 187 H CB 0.822 30.524 29.762 -0.099 0.000 1.486 187 H HN 0.481 nan 8.280 nan 0.000 0.517 188 Y N -0.685 119.678 120.300 0.105 0.000 2.545 188 Y HA 0.089 4.639 4.550 -0.000 0.000 0.348 188 Y C 1.568 177.465 175.900 -0.005 0.000 1.002 188 Y CA -0.703 57.378 58.100 -0.031 0.000 1.039 188 Y CB 1.782 40.112 38.460 -0.218 0.000 1.271 188 Y HN 0.527 nan 8.280 nan 0.000 0.467 189 S N 0.114 115.880 115.700 0.111 0.000 2.383 189 S HA -0.231 4.239 4.470 -0.000 0.000 0.229 189 S C 1.999 176.628 174.600 0.049 0.000 1.030 189 S CA 1.735 59.968 58.200 0.056 0.000 1.002 189 S CB -0.547 62.679 63.200 0.042 0.000 0.829 189 S HN 0.929 nan 8.310 nan 0.000 0.467 190 C N 0.332 119.657 119.300 0.040 0.000 2.410 190 C HA 0.115 4.575 4.460 -0.000 0.000 0.281 190 C C 1.081 176.102 174.990 0.052 0.000 1.318 190 C CA -1.359 57.672 59.018 0.021 0.000 1.776 190 C CB -1.856 25.864 27.740 -0.034 0.000 1.942 190 C HN 0.507 nan 8.230 nan 0.000 0.508 191 C N 0.360 119.720 119.300 0.100 0.000 2.783 191 C HA 0.495 4.955 4.460 -0.000 0.000 0.312 191 C C -1.199 173.904 174.990 0.188 0.000 1.182 191 C CA -0.588 58.525 59.018 0.157 0.000 1.432 191 C CB 1.684 29.584 27.740 0.267 0.000 1.933 191 C HN 0.272 nan 8.230 nan 0.000 0.473 192 P HA -0.013 nan 4.420 nan 0.000 0.222 192 P C -0.033 177.445 177.300 0.298 0.000 1.153 192 P CA 1.147 64.336 63.100 0.148 0.000 0.798 192 P CB 0.324 32.067 31.700 0.071 0.000 0.796 193 E N 2.325 122.703 120.200 0.296 0.000 2.338 193 E HA 0.215 4.565 4.350 -0.000 0.000 0.272 193 E C -2.128 174.696 176.600 0.372 0.000 1.029 193 E CA -2.222 54.394 56.400 0.361 0.000 0.872 193 E CB -0.503 29.366 29.700 0.282 0.000 1.015 193 E HN 0.298 nan 8.360 nan 0.000 0.417 194 P HA 0.057 nan 4.420 nan 0.000 0.274 194 P C -1.129 176.232 177.300 0.100 0.000 1.231 194 P CA -0.133 62.963 63.100 -0.006 0.000 0.790 194 P CB 0.440 31.952 31.700 -0.314 0.000 0.951 195 Y N 0.618 120.967 120.300 0.081 0.000 2.446 195 Y HA 0.336 4.886 4.550 -0.000 0.000 0.338 195 Y C 0.714 176.659 175.900 0.074 0.000 1.055 195 Y CA -0.837 57.324 58.100 0.101 0.000 1.101 195 Y CB 1.203 39.718 38.460 0.091 0.000 1.221 195 Y HN 0.138 nan 8.280 nan 0.000 0.460 196 I N 2.710 123.371 120.570 0.152 0.000 2.440 196 I HA 0.274 4.444 4.170 -0.000 0.000 0.294 196 I C -0.382 175.828 176.117 0.155 0.000 0.995 196 I CA -0.812 60.553 61.300 0.109 0.000 1.306 196 I CB 0.979 39.012 38.000 0.055 0.000 1.407 196 I HN 0.709 nan 8.210 nan 0.000 0.501 197 D N 3.550 124.029 120.400 0.131 0.000 2.581 197 D HA 0.546 5.186 4.640 -0.000 0.000 0.232 197 D C -1.291 175.097 176.300 0.147 0.000 1.143 197 D CA -0.640 53.452 54.000 0.153 0.000 0.881 197 D CB 2.015 42.890 40.800 0.124 0.000 1.500 197 D HN 0.123 nan 8.370 nan 0.000 0.458 198 V N 1.552 121.593 119.914 0.211 0.000 2.347 198 V HA 0.382 4.502 4.120 -0.000 0.000 0.280 198 V C -0.376 175.838 176.094 0.200 0.000 1.021 198 V CA -0.817 61.608 62.300 0.209 0.000 0.847 198 V CB 0.775 32.767 31.823 0.281 0.000 0.990 198 V HN 0.621 nan 8.190 nan 0.000 0.444 199 N N 4.311 123.071 118.700 0.101 0.000 2.414 199 N HA 0.338 5.078 4.740 -0.000 0.000 0.256 199 N C -0.855 174.650 175.510 -0.009 0.000 1.029 199 N CA -0.416 52.658 53.050 0.041 0.000 0.948 199 N CB 1.234 39.730 38.487 0.015 0.000 1.102 199 N HN 0.568 nan 8.380 nan 0.000 0.496 200 L N 5.397 126.574 121.223 -0.077 0.000 2.261 200 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 200 L C -1.272 175.521 176.870 -0.129 0.000 1.059 200 L CA -0.481 54.249 54.840 -0.183 0.000 0.816 200 L CB 0.792 42.602 42.059 -0.414 0.000 1.191 200 L HN 0.281 nan 8.230 nan 0.000 0.431 201 V N 6.334 126.205 119.914 -0.072 0.000 2.357 201 V HA 0.505 4.625 4.120 -0.000 0.000 0.284 201 V C -0.281 175.811 176.094 -0.004 0.000 1.018 201 V CA -0.609 61.679 62.300 -0.021 0.000 0.841 201 V CB 1.617 33.441 31.823 0.001 0.000 0.991 201 V HN 0.523 nan 8.190 nan 0.000 0.437 202 V N 5.520 125.461 119.914 0.045 0.000 2.448 202 V HA 0.495 4.615 4.120 -0.000 0.000 0.295 202 V C -0.132 176.094 176.094 0.220 0.000 1.025 202 V CA -0.931 61.422 62.300 0.088 0.000 0.859 202 V CB 1.891 33.743 31.823 0.048 0.000 0.988 202 V HN 0.801 nan 8.190 nan 0.000 0.431 203 K N 5.421 125.925 120.400 0.174 0.000 2.274 203 K HA 0.768 5.088 4.320 -0.000 0.000 0.262 203 K C -1.067 175.667 176.600 0.222 0.000 0.961 203 K CA -0.333 56.047 56.287 0.156 0.000 0.833 203 K CB 1.867 34.392 32.500 0.041 0.000 1.102 203 K HN 0.659 nan 8.250 nan 0.000 0.436 204 F N -0.028 119.916 119.950 -0.011 0.000 2.662 204 F HA 0.661 5.188 4.527 -0.000 0.000 0.312 204 F C -0.950 174.875 175.800 0.043 0.000 1.113 204 F CA -1.293 56.713 58.000 0.010 0.000 0.951 204 F CB 1.457 40.465 39.000 0.013 0.000 1.344 204 F HN 0.472 nan 8.300 nan 0.000 0.462 205 R N 0.189 120.789 120.500 0.166 0.000 2.752 205 R HA 0.491 4.831 4.340 -0.000 0.000 0.271 205 R C -1.698 174.799 176.300 0.328 0.000 1.026 205 R CA -1.046 55.124 56.100 0.116 0.000 0.901 205 R CB 1.642 31.959 30.300 0.028 0.000 1.243 205 R HN 0.784 nan 8.270 nan 0.000 0.463 206 E N 1.439 121.802 120.200 0.272 0.000 2.384 206 E HA 0.047 4.397 4.350 -0.000 0.000 0.266 206 E C -0.468 176.179 176.600 0.080 0.000 1.012 206 E CA -0.113 56.395 56.400 0.179 0.000 0.901 206 E CB 0.910 30.675 29.700 0.110 0.000 0.967 206 E HN 0.216 nan 8.360 nan 0.000 0.435 207 R N 2.776 123.289 120.500 0.022 0.000 2.442 207 R HA 0.184 4.524 4.340 -0.000 0.000 0.291 207 R C -0.179 176.117 176.300 -0.006 0.000 1.069 207 R CA 0.460 56.567 56.100 0.012 0.000 1.022 207 R CB 0.455 30.747 30.300 -0.012 0.000 0.976 207 R HN 0.472 nan 8.270 nan 0.000 0.443 208 R N 0.000 120.501 120.500 0.002 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 208 R CB 0.000 30.301 30.300 0.002 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535