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 3n2i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNAKFIVIEG LEGAGKSTAI QVVVETLQQN GIDHITRTRE PGGTLLAEKL DATA SEQUENCE RALVKEEHPG EELQDITELL LVYAARVQLV ENVIKPALAR GEWVVGDRHD DATA SEQUENCE MSSQAYQGGG RQIAPSTMQS LKQTALGDFK PDLTLYLDID PKLGLERARG DATA SEQUENCE XXELDRIEKM DISFFERARE RYLELANSDD SVVMIDAAQS IEQVTADIRR DATA SEQUENCE ALQDWLSQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.392 176.300 0.154 0.000 1.140 1 M CA 0.000 55.387 55.300 0.146 0.000 0.988 1 M CB 0.000 32.779 32.600 0.299 0.000 1.302 2 N N 0.281 119.028 118.700 0.078 0.000 2.453 2 N HA 0.775 5.515 4.740 0.001 0.000 0.290 2 N C -0.623 174.769 175.510 -0.196 0.000 1.250 2 N CA -0.529 52.522 53.050 0.001 0.000 0.815 2 N CB 1.724 40.184 38.487 -0.046 0.000 1.381 2 N HN 0.774 nan 8.380 nan 0.000 0.510 3 A N 0.711 123.346 122.820 -0.309 0.000 2.462 3 A HA 0.353 4.674 4.320 0.001 0.000 0.243 3 A C 0.047 177.127 177.584 -0.840 0.000 1.076 3 A CA 0.335 51.893 52.037 -0.797 0.000 0.773 3 A CB 0.066 18.883 19.000 -0.305 0.000 1.010 3 A HN 0.414 nan 8.150 nan 0.000 0.493 4 K N 0.589 120.201 120.400 -1.312 0.000 2.444 4 K HA 0.523 4.843 4.320 0.001 0.000 0.252 4 K C -1.609 174.919 176.600 -0.120 0.000 0.993 4 K CA -0.555 55.375 56.287 -0.594 0.000 0.847 4 K CB 1.748 33.897 32.500 -0.585 0.000 1.340 4 K HN 0.549 nan 8.250 nan 0.000 0.446 5 F N 2.404 122.268 119.950 -0.143 0.000 2.403 5 F HA 0.501 5.029 4.527 0.001 0.000 0.355 5 F C -0.783 174.966 175.800 -0.084 0.000 1.119 5 F CA -1.515 56.449 58.000 -0.060 0.000 1.007 5 F CB 0.342 39.303 39.000 -0.065 0.000 1.194 5 F HN 0.338 nan 8.300 nan 0.000 0.443 6 I N 6.842 127.399 120.570 -0.021 0.000 2.354 6 I HA 0.435 4.605 4.170 0.001 0.000 0.292 6 I C -0.827 175.101 176.117 -0.315 0.000 0.989 6 I CA -0.947 60.221 61.300 -0.221 0.000 1.188 6 I CB 1.748 39.729 38.000 -0.032 0.000 1.342 6 I HN 0.229 nan 8.210 nan 0.000 0.457 7 V N 6.744 126.404 119.914 -0.423 0.000 2.628 7 V HA 0.461 4.581 4.120 0.001 0.000 0.306 7 V C -0.082 175.927 176.094 -0.141 0.000 1.045 7 V CA -0.720 61.397 62.300 -0.305 0.000 0.905 7 V CB 2.251 33.837 31.823 -0.394 0.000 0.997 7 V HN 0.386 nan 8.190 nan 0.000 0.436 8 I N 3.791 124.328 120.570 -0.054 0.000 2.377 8 I HA 0.601 4.771 4.170 0.001 0.000 0.293 8 I C 0.170 176.299 176.117 0.020 0.000 0.987 8 I CA -0.372 60.911 61.300 -0.027 0.000 1.185 8 I CB 1.495 39.485 38.000 -0.017 0.000 1.341 8 I HN 0.621 nan 8.210 nan 0.000 0.455 9 E N 2.832 123.049 120.200 0.029 0.000 2.393 9 E HA 0.853 5.204 4.350 0.001 0.000 0.265 9 E C -0.252 176.328 176.600 -0.034 0.000 0.941 9 E CA -0.633 55.819 56.400 0.086 0.000 0.801 9 E CB 2.801 32.618 29.700 0.196 0.000 1.313 9 E HN 0.802 nan 8.360 nan 0.000 0.435 10 G N -0.108 108.619 108.800 -0.121 0.000 2.340 10 G HA2 0.009 3.970 3.960 0.001 0.000 0.527 10 G HA3 0.009 3.970 3.960 0.001 0.000 0.527 10 G C -1.058 173.885 174.900 0.073 0.000 1.381 10 G CA -0.930 44.023 45.100 -0.244 0.000 1.001 10 G HN 0.284 nan 8.290 nan 0.000 0.626 11 L N -0.019 121.271 121.223 0.112 0.000 2.476 11 L HA 0.437 4.778 4.340 0.001 0.000 0.264 11 L C 1.081 178.047 176.870 0.160 0.000 1.224 11 L CA -0.400 54.610 54.840 0.282 0.000 0.821 11 L CB 0.521 42.701 42.059 0.202 0.000 1.101 11 L HN 0.711 nan 8.230 nan 0.000 0.488 12 E N 0.343 120.651 120.200 0.181 0.000 2.392 12 E HA 0.314 4.665 4.350 0.001 0.000 0.264 12 E C 0.714 177.321 176.600 0.011 0.000 1.024 12 E CA 1.174 57.623 56.400 0.081 0.000 0.903 12 E CB 0.770 30.515 29.700 0.075 0.000 0.963 12 E HN 0.656 nan 8.360 nan 0.000 0.432 13 G N 2.415 111.211 108.800 -0.007 0.000 2.175 13 G HA2 -0.285 3.676 3.960 0.001 0.000 0.244 13 G HA3 -0.285 3.676 3.960 0.001 0.000 0.244 13 G C 0.851 175.727 174.900 -0.040 0.000 0.982 13 G CA 0.491 45.573 45.100 -0.029 0.000 0.641 13 G HN 0.746 nan 8.290 nan 0.000 0.527 14 A N 0.321 123.114 122.820 -0.045 0.000 2.238 14 A HA 0.568 4.889 4.320 0.001 0.000 0.208 14 A C 2.296 179.835 177.584 -0.075 0.000 1.177 14 A CA 1.710 53.699 52.037 -0.080 0.000 0.804 14 A CB -0.511 18.414 19.000 -0.125 0.000 0.823 14 A HN 2.454 nan 8.150 nan 0.000 0.482 15 G N 0.105 108.875 108.800 -0.049 0.000 2.248 15 G HA2 -0.254 3.707 3.960 0.001 0.000 0.263 15 G HA3 -0.254 3.707 3.960 0.001 0.000 0.263 15 G C 0.624 175.500 174.900 -0.040 0.000 1.082 15 G CA 0.514 45.589 45.100 -0.042 0.000 0.863 15 G HN 0.541 nan 8.290 nan 0.000 0.495 16 K N 0.358 120.739 120.400 -0.031 0.000 2.097 16 K HA -0.109 4.212 4.320 0.001 0.000 0.206 16 K C 2.864 179.456 176.600 -0.013 0.000 1.049 16 K CA 1.795 58.068 56.287 -0.024 0.000 0.933 16 K CB -0.208 32.288 32.500 -0.005 0.000 0.717 16 K HN 0.715 nan 8.250 nan 0.000 0.442 17 S N 0.409 116.104 115.700 -0.008 0.000 2.406 17 S HA -0.090 4.381 4.470 0.001 0.000 0.228 17 S C 2.030 176.625 174.600 -0.008 0.000 1.020 17 S CA 1.355 59.553 58.200 -0.003 0.000 0.965 17 S CB -0.399 62.801 63.200 -0.000 0.000 0.798 17 S HN 0.128 nan 8.310 nan 0.000 0.488 18 T N 2.641 117.186 114.554 -0.016 0.000 2.737 18 T HA 0.105 4.456 4.350 0.001 0.000 0.265 18 T C 2.232 176.920 174.700 -0.020 0.000 1.038 18 T CA 1.419 63.508 62.100 -0.018 0.000 1.144 18 T CB -0.849 68.005 68.868 -0.024 0.000 0.866 18 T HN 0.634 nan 8.240 nan 0.000 0.434 19 A N 1.112 123.916 122.820 -0.027 0.000 1.902 19 A HA -0.034 4.287 4.320 0.001 0.000 0.217 19 A C 2.287 179.860 177.584 -0.018 0.000 1.181 19 A CA 1.210 53.228 52.037 -0.031 0.000 0.623 19 A CB -0.818 18.154 19.000 -0.046 0.000 0.818 19 A HN 0.520 nan 8.150 nan 0.000 0.443 20 I N -0.894 119.671 120.570 -0.008 0.000 2.163 20 I HA -0.306 3.865 4.170 0.001 0.000 0.243 20 I C 2.804 178.924 176.117 0.005 0.000 1.085 20 I CA 1.926 63.230 61.300 0.006 0.000 1.347 20 I CB -0.309 37.701 38.000 0.017 0.000 1.044 20 I HN 0.398 nan 8.210 nan 0.000 0.408 21 Q N 0.843 120.643 119.800 -0.000 0.000 2.084 21 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 21 Q C 2.080 178.076 176.000 -0.007 0.000 0.978 21 Q CA 1.869 57.671 55.803 -0.003 0.000 0.844 21 Q CB -0.429 28.306 28.738 -0.005 0.000 0.898 21 Q HN 0.366 nan 8.270 nan 0.000 0.426 22 V N -0.563 119.344 119.914 -0.011 0.000 2.287 22 V HA -0.257 3.863 4.120 0.001 0.000 0.248 22 V C 2.300 178.388 176.094 -0.010 0.000 1.053 22 V CA 1.705 63.998 62.300 -0.013 0.000 1.027 22 V CB -0.725 31.088 31.823 -0.016 0.000 0.646 22 V HN 0.248 nan 8.190 nan 0.000 0.447 23 V N -0.387 119.523 119.914 -0.007 0.000 2.332 23 V HA -0.236 3.885 4.120 0.001 0.000 0.248 23 V C 2.405 178.497 176.094 -0.003 0.000 1.055 23 V CA 1.972 64.272 62.300 -0.000 0.000 1.038 23 V CB -0.436 31.390 31.823 0.005 0.000 0.651 23 V HN 0.401 nan 8.190 nan 0.000 0.450 24 V N -0.215 119.699 119.914 -0.000 0.000 2.261 24 V HA -0.286 3.835 4.120 0.001 0.000 0.246 24 V C 2.407 178.483 176.094 -0.030 0.000 1.047 24 V CA 2.251 64.545 62.300 -0.009 0.000 1.015 24 V CB -0.674 31.150 31.823 0.002 0.000 0.642 24 V HN 0.596 nan 8.190 nan 0.000 0.446 25 E N -0.309 119.877 120.200 -0.024 0.000 2.118 25 E HA -0.218 4.133 4.350 0.001 0.000 0.195 25 E C 2.258 178.836 176.600 -0.036 0.000 0.992 25 E CA 1.823 58.206 56.400 -0.028 0.000 0.804 25 E CB -0.278 29.410 29.700 -0.020 0.000 0.741 25 E HN 0.586 nan 8.360 nan 0.000 0.458 26 T N 1.229 115.763 114.554 -0.032 0.000 2.708 26 T HA -0.133 4.218 4.350 0.001 0.000 0.266 26 T C 1.907 176.567 174.700 -0.067 0.000 1.037 26 T CA 0.928 63.008 62.100 -0.033 0.000 1.146 26 T CB -0.200 68.661 68.868 -0.012 0.000 0.865 26 T HN 0.094 nan 8.240 nan 0.000 0.435 27 L N 0.738 121.899 121.223 -0.103 0.000 2.046 27 L HA -0.169 4.172 4.340 0.001 0.000 0.208 27 L C 2.887 179.651 176.870 -0.177 0.000 1.077 27 L CA 1.426 56.138 54.840 -0.212 0.000 0.747 27 L CB -0.659 41.214 42.059 -0.311 0.000 0.896 27 L HN 0.319 nan 8.230 nan 0.000 0.432 28 Q N -0.244 119.488 119.800 -0.113 0.000 2.050 28 Q HA -0.266 4.075 4.340 0.001 0.000 0.202 28 Q C 2.272 178.233 176.000 -0.064 0.000 0.980 28 Q CA 1.601 57.355 55.803 -0.080 0.000 0.840 28 Q CB -0.208 28.497 28.738 -0.054 0.000 0.898 28 Q HN 0.566 nan 8.270 nan 0.000 0.424 29 Q N 0.347 120.115 119.800 -0.054 0.000 2.234 29 Q HA -0.106 4.235 4.340 0.001 0.000 0.206 29 Q C 0.921 176.894 176.000 -0.045 0.000 0.980 29 Q CA 0.788 56.567 55.803 -0.040 0.000 0.869 29 Q CB -0.057 28.663 28.738 -0.030 0.000 0.912 29 Q HN 0.398 nan 8.270 nan 0.000 0.436 30 N N -0.591 118.067 118.700 -0.069 0.000 2.322 30 N HA 0.055 4.796 4.740 0.001 0.000 0.216 30 N C 0.393 175.856 175.510 -0.079 0.000 1.144 30 N CA 0.589 53.595 53.050 -0.072 0.000 0.830 30 N CB 1.005 39.438 38.487 -0.090 0.000 1.034 30 N HN 0.356 nan 8.380 nan 0.000 0.484 31 G N 1.315 110.077 108.800 -0.065 0.000 2.162 31 G HA2 -0.269 3.692 3.960 0.001 0.000 0.260 31 G HA3 -0.269 3.692 3.960 0.001 0.000 0.260 31 G C 0.099 174.966 174.900 -0.056 0.000 0.976 31 G CA -0.210 44.863 45.100 -0.044 0.000 0.655 31 G HN 0.371 nan 8.290 nan 0.000 0.533 32 I N 1.263 121.758 120.570 -0.126 0.000 2.307 32 I HA 0.294 4.465 4.170 0.001 0.000 0.287 32 I C 0.132 176.197 176.117 -0.088 0.000 1.054 32 I CA -0.561 60.637 61.300 -0.170 0.000 1.218 32 I CB 1.044 38.749 38.000 -0.492 0.000 1.398 32 I HN -0.088 nan 8.210 nan 0.000 0.475 33 D N 2.913 123.338 120.400 0.041 0.000 2.417 33 D HA 0.072 4.713 4.640 0.001 0.000 0.207 33 D C 0.476 176.774 176.300 -0.004 0.000 1.075 33 D CA 0.520 54.537 54.000 0.028 0.000 0.851 33 D CB 0.466 41.291 40.800 0.041 0.000 0.976 33 D HN 0.504 nan 8.370 nan 0.000 0.505 34 H N 0.837 119.913 119.070 0.011 0.000 2.724 34 H HA 0.408 4.965 4.556 0.001 0.000 0.278 34 H C -0.042 175.340 175.328 0.091 0.000 1.159 34 H CA 0.003 56.082 56.048 0.052 0.000 1.254 34 H CB 0.848 30.652 29.762 0.071 0.000 1.412 34 H HN -0.056 nan 8.280 nan 0.000 0.488 35 I N 2.104 122.746 120.570 0.121 0.000 2.582 35 I HA 0.151 4.322 4.170 0.001 0.000 0.292 35 I C 0.020 176.203 176.117 0.109 0.000 1.066 35 I CA -0.568 60.818 61.300 0.143 0.000 1.053 35 I CB 2.558 40.612 38.000 0.090 0.000 1.241 35 I HN 0.301 nan 8.210 nan 0.000 0.421 36 T N 5.580 120.214 114.554 0.133 0.000 2.794 36 T HA 0.490 4.841 4.350 0.001 0.000 0.280 36 T C -0.234 174.527 174.700 0.101 0.000 0.987 36 T CA -0.656 61.500 62.100 0.093 0.000 0.993 36 T CB 0.972 69.886 68.868 0.076 0.000 0.939 36 T HN 0.418 nan 8.240 nan 0.000 0.449 37 R N 1.901 122.447 120.500 0.077 0.000 2.532 37 R HA 0.726 5.067 4.340 0.001 0.000 0.295 37 R C 0.062 176.407 176.300 0.076 0.000 0.968 37 R CA -0.797 55.353 56.100 0.084 0.000 0.916 37 R CB 1.550 31.888 30.300 0.063 0.000 1.124 37 R HN 0.774 nan 8.270 nan 0.000 0.463 38 T N -0.635 113.979 114.554 0.100 0.000 2.841 38 T HA 0.685 5.036 4.350 0.001 0.000 0.296 38 T C -0.710 174.052 174.700 0.105 0.000 1.166 38 T CA -1.213 60.942 62.100 0.092 0.000 1.007 38 T CB 2.182 71.108 68.868 0.097 0.000 1.253 38 T HN 0.789 nan 8.240 nan 0.000 0.511 39 R N -0.078 120.475 120.500 0.089 0.000 2.740 39 R HA 0.795 5.136 4.340 0.001 0.000 0.273 39 R C -1.530 174.819 176.300 0.083 0.000 0.998 39 R CA -0.948 55.204 56.100 0.086 0.000 0.900 39 R CB 1.931 32.265 30.300 0.057 0.000 1.223 39 R HN 0.729 nan 8.270 nan 0.000 0.466 40 E N 1.627 121.875 120.200 0.080 0.000 2.293 40 E HA 0.376 4.727 4.350 0.001 0.000 0.270 40 E C -2.606 174.002 176.600 0.014 0.000 0.879 40 E CA -2.399 54.035 56.400 0.057 0.000 0.756 40 E CB 2.776 32.529 29.700 0.088 0.000 1.208 40 E HN 0.463 nan 8.360 nan 0.000 0.428 41 P HA 0.297 nan 4.420 nan 0.000 0.271 41 P C -0.156 177.151 177.300 0.013 0.000 1.216 41 P CA 0.116 63.213 63.100 -0.004 0.000 0.771 41 P CB 0.941 32.630 31.700 -0.018 0.000 0.864 42 G N 0.381 109.194 108.800 0.021 0.000 2.339 42 G HA2 0.412 4.372 3.960 0.001 0.000 0.275 42 G HA3 0.412 4.372 3.960 0.001 0.000 0.275 42 G C 0.152 175.068 174.900 0.027 0.000 1.323 42 G CA 0.587 45.700 45.100 0.023 0.000 0.927 42 G HN 0.872 nan 8.290 nan 0.000 0.486 43 G N -2.113 106.702 108.800 0.024 0.000 2.195 43 G HA2 0.294 4.255 3.960 0.001 0.000 0.246 43 G HA3 0.294 4.255 3.960 0.001 0.000 0.246 43 G C 0.846 175.752 174.900 0.011 0.000 0.984 43 G CA 1.772 46.885 45.100 0.022 0.000 0.633 43 G HN 2.805 nan 8.290 nan 0.000 0.525 44 T N -2.582 111.978 114.554 0.009 0.000 2.864 44 T HA 0.700 5.051 4.350 0.001 0.000 0.299 44 T C 1.375 176.078 174.700 0.006 0.000 1.166 44 T CA -0.124 61.979 62.100 0.004 0.000 1.007 44 T CB 1.686 70.553 68.868 -0.001 0.000 1.219 44 T HN 0.281 nan 8.240 nan 0.000 0.506 45 L N 0.661 121.887 121.223 0.005 0.000 1.990 45 L HA -0.068 4.273 4.340 0.001 0.000 0.213 45 L C 2.546 179.420 176.870 0.007 0.000 1.072 45 L CA 1.423 56.266 54.840 0.006 0.000 0.755 45 L CB -0.671 41.390 42.059 0.004 0.000 0.889 45 L HN 0.616 nan 8.230 nan 0.000 0.432 46 L N 0.010 121.237 121.223 0.006 0.000 2.056 46 L HA -0.104 4.237 4.340 0.001 0.000 0.207 46 L C 2.610 179.486 176.870 0.011 0.000 1.078 46 L CA 1.963 56.808 54.840 0.008 0.000 0.749 46 L CB -0.789 41.274 42.059 0.007 0.000 0.901 46 L HN 0.154 nan 8.230 nan 0.000 0.433 47 A N -0.838 121.988 122.820 0.010 0.000 1.940 47 A HA -0.182 4.139 4.320 0.001 0.000 0.219 47 A C 2.144 179.736 177.584 0.013 0.000 1.176 47 A CA 1.689 53.733 52.037 0.012 0.000 0.631 47 A CB -0.548 18.460 19.000 0.013 0.000 0.814 47 A HN 0.532 nan 8.150 nan 0.000 0.446 48 E N 0.187 120.395 120.200 0.013 0.000 2.106 48 E HA -0.156 4.195 4.350 0.001 0.000 0.192 48 E C 1.947 178.555 176.600 0.014 0.000 0.984 48 E CA 1.238 57.645 56.400 0.013 0.000 0.806 48 E CB -0.287 29.420 29.700 0.012 0.000 0.750 48 E HN 0.674 nan 8.360 nan 0.000 0.458 49 K N 0.443 120.852 120.400 0.015 0.000 2.097 49 K HA -0.058 4.263 4.320 0.001 0.000 0.206 49 K C 2.350 178.965 176.600 0.025 0.000 1.049 49 K CA 0.774 57.072 56.287 0.019 0.000 0.933 49 K CB -0.133 32.377 32.500 0.017 0.000 0.717 49 K HN 0.066 nan 8.250 nan 0.000 0.442 50 L N 0.476 121.713 121.223 0.023 0.000 2.056 50 L HA -0.143 4.198 4.340 0.001 0.000 0.207 50 L C 2.690 179.577 176.870 0.028 0.000 1.078 50 L CA 1.026 55.882 54.840 0.026 0.000 0.749 50 L CB -0.392 41.679 42.059 0.020 0.000 0.901 50 L HN 0.182 nan 8.230 nan 0.000 0.433 51 R N 0.570 121.081 120.500 0.019 0.000 2.094 51 R HA -0.243 4.098 4.340 0.001 0.000 0.239 51 R C 2.335 178.648 176.300 0.022 0.000 1.137 51 R CA 1.824 57.933 56.100 0.015 0.000 0.943 51 R CB -0.341 29.965 30.300 0.010 0.000 0.850 51 R HN 0.345 nan 8.270 nan 0.000 0.433 52 A N 1.117 123.950 122.820 0.022 0.000 1.908 52 A HA -0.158 4.163 4.320 0.001 0.000 0.218 52 A C 2.272 179.878 177.584 0.037 0.000 1.181 52 A CA 1.489 53.537 52.037 0.018 0.000 0.627 52 A CB -0.609 18.399 19.000 0.013 0.000 0.818 52 A HN 0.386 nan 8.150 nan 0.000 0.445 53 L N -0.736 120.532 121.223 0.075 0.000 2.046 53 L HA -0.171 4.170 4.340 0.001 0.000 0.208 53 L C 2.506 179.502 176.870 0.211 0.000 1.077 53 L CA 1.128 56.071 54.840 0.173 0.000 0.747 53 L CB -0.575 41.573 42.059 0.148 0.000 0.896 53 L HN 0.256 nan 8.230 nan 0.000 0.432 54 V N -0.167 119.815 119.914 0.113 0.000 2.427 54 V HA -0.242 3.879 4.120 0.001 0.000 0.248 54 V C 2.346 178.483 176.094 0.071 0.000 1.051 54 V CA 1.669 64.027 62.300 0.096 0.000 1.048 54 V CB -0.378 31.470 31.823 0.042 0.000 0.666 54 V HN 0.412 nan 8.190 nan 0.000 0.456 55 K N -0.337 120.084 120.400 0.034 0.000 2.296 55 K HA 0.008 4.328 4.320 0.001 0.000 0.200 55 K C 0.769 177.354 176.600 -0.025 0.000 1.048 55 K CA 0.417 56.709 56.287 0.008 0.000 0.966 55 K CB 0.077 32.579 32.500 0.003 0.000 0.754 55 K HN 0.569 nan 8.250 nan 0.000 0.466 56 E N 1.045 121.202 120.200 -0.072 0.000 2.345 56 E HA 0.067 4.418 4.350 0.001 0.000 0.259 56 E C -0.281 176.132 176.600 -0.311 0.000 1.117 56 E CA -0.375 55.905 56.400 -0.200 0.000 0.913 56 E CB 0.860 30.361 29.700 -0.332 0.000 1.057 56 E HN 0.041 nan 8.360 nan 0.000 0.432 57 E N 1.280 121.309 120.200 -0.285 0.000 2.318 57 E HA 0.237 4.588 4.350 0.001 0.000 0.265 57 E C -0.415 175.946 176.600 -0.397 0.000 1.069 57 E CA -0.199 56.083 56.400 -0.196 0.000 0.893 57 E CB 0.859 30.507 29.700 -0.087 0.000 1.076 57 E HN 0.429 nan 8.360 nan 0.000 0.414 58 H N 1.261 120.328 119.070 -0.005 0.000 2.727 58 H HA 0.293 4.849 4.556 0.000 0.000 0.330 58 H C -2.158 173.168 175.328 -0.003 0.000 0.986 58 H CA -1.812 54.234 56.048 -0.003 0.000 1.251 58 H CB 1.568 31.329 29.762 -0.003 0.000 1.493 58 H HN 0.153 nan 8.280 nan 0.000 0.515 59 P HA 0.137 nan 4.420 nan 0.000 0.281 59 P C 0.919 178.245 177.300 0.044 0.000 1.252 59 P CA 0.098 63.222 63.100 0.040 0.000 0.778 59 P CB 0.887 32.597 31.700 0.018 0.000 0.895 60 G N 1.298 110.118 108.800 0.033 0.000 2.176 60 G HA2 -0.245 3.716 3.960 0.001 0.000 0.252 60 G HA3 -0.245 3.716 3.960 0.001 0.000 0.252 60 G C -0.180 174.737 174.900 0.029 0.000 1.024 60 G CA 0.287 45.403 45.100 0.025 0.000 0.755 60 G HN 0.776 nan 8.290 nan 0.000 0.507 61 E N -0.444 119.781 120.200 0.041 0.000 2.397 61 E HA 0.365 4.716 4.350 0.001 0.000 0.293 61 E C -0.692 175.932 176.600 0.040 0.000 0.930 61 E CA -0.676 55.744 56.400 0.034 0.000 0.793 61 E CB 0.890 30.610 29.700 0.034 0.000 1.259 61 E HN 0.283 nan 8.360 nan 0.000 0.406 62 E N 5.394 125.603 120.200 0.016 0.000 2.194 62 E HA 0.185 4.536 4.350 0.001 0.000 0.284 62 E C -0.866 175.731 176.600 -0.005 0.000 1.035 62 E CA -0.474 55.934 56.400 0.013 0.000 0.836 62 E CB 0.873 30.576 29.700 0.005 0.000 1.070 62 E HN 0.525 nan 8.360 nan 0.000 0.401 63 L N 5.539 126.766 121.223 0.006 0.000 2.342 63 L HA 0.095 4.436 4.340 0.001 0.000 0.285 63 L C 0.016 176.877 176.870 -0.014 0.000 1.095 63 L CA -0.591 54.232 54.840 -0.028 0.000 0.843 63 L CB 0.520 42.582 42.059 0.005 0.000 1.201 63 L HN 0.596 nan 8.230 nan 0.000 0.445 64 Q N 2.828 122.615 119.800 -0.022 0.000 2.392 64 Q HA -0.020 4.321 4.340 0.001 0.000 0.262 64 Q C 0.496 176.498 176.000 0.004 0.000 1.003 64 Q CA -0.132 55.667 55.803 -0.007 0.000 0.888 64 Q CB 0.843 29.575 28.738 -0.010 0.000 1.260 64 Q HN 0.604 nan 8.270 nan 0.000 0.435 65 D N 1.281 121.689 120.400 0.014 0.000 2.104 65 D HA -0.148 4.493 4.640 0.001 0.000 0.194 65 D C 1.770 178.088 176.300 0.031 0.000 0.994 65 D CA 1.044 55.062 54.000 0.030 0.000 0.830 65 D CB 0.170 40.992 40.800 0.036 0.000 0.959 65 D HN 0.401 nan 8.370 nan 0.000 0.452 66 I N 1.342 121.926 120.570 0.022 0.000 2.208 66 I HA -0.213 3.958 4.170 0.001 0.000 0.245 66 I C 2.258 178.391 176.117 0.026 0.000 1.097 66 I CA 1.147 62.462 61.300 0.025 0.000 1.363 66 I CB -1.434 36.574 38.000 0.013 0.000 1.051 66 I HN 0.015 nan 8.210 nan 0.000 0.413 67 T N 0.310 114.870 114.554 0.010 0.000 2.684 67 T HA -0.257 4.094 4.350 0.001 0.000 0.267 67 T C 1.839 176.547 174.700 0.014 0.000 1.036 67 T CA 1.768 63.869 62.100 0.000 0.000 1.148 67 T CB -0.289 68.562 68.868 -0.028 0.000 0.863 67 T HN 0.410 nan 8.240 nan 0.000 0.436 68 E N 0.319 120.530 120.200 0.018 0.000 2.065 68 E HA -0.203 4.148 4.350 0.001 0.000 0.201 68 E C 2.168 178.796 176.600 0.047 0.000 1.016 68 E CA 1.263 57.681 56.400 0.031 0.000 0.818 68 E CB -0.231 29.494 29.700 0.041 0.000 0.749 68 E HN 0.296 nan 8.360 nan 0.000 0.453 69 L N 0.737 122.002 121.223 0.070 0.000 2.046 69 L HA -0.146 4.195 4.340 0.001 0.000 0.208 69 L C 2.169 179.149 176.870 0.184 0.000 1.077 69 L CA 1.453 56.367 54.840 0.124 0.000 0.747 69 L CB -0.320 41.826 42.059 0.144 0.000 0.896 69 L HN 0.220 nan 8.230 nan 0.000 0.432 70 L N -1.341 119.954 121.223 0.121 0.000 2.046 70 L HA -0.240 4.101 4.340 0.001 0.000 0.208 70 L C 2.478 179.412 176.870 0.107 0.000 1.077 70 L CA 1.272 56.180 54.840 0.113 0.000 0.747 70 L CB -0.564 41.526 42.059 0.051 0.000 0.896 70 L HN 0.302 nan 8.230 nan 0.000 0.432 71 L N -0.522 120.739 121.223 0.064 0.000 2.056 71 L HA -0.154 4.187 4.340 0.001 0.000 0.207 71 L C 2.649 179.537 176.870 0.031 0.000 1.078 71 L CA 1.126 55.991 54.840 0.041 0.000 0.749 71 L CB -0.652 41.420 42.059 0.021 0.000 0.901 71 L HN 0.250 nan 8.230 nan 0.000 0.433 72 V N -3.806 116.111 119.914 0.006 0.000 2.515 72 V HA -0.293 3.828 4.120 0.001 0.000 0.250 72 V C 2.182 178.215 176.094 -0.101 0.000 1.058 72 V CA 1.314 63.572 62.300 -0.070 0.000 1.064 72 V CB -1.156 30.587 31.823 -0.133 0.000 0.675 72 V HN 0.288 nan 8.190 nan 0.000 0.461 73 Y N 1.337 121.634 120.300 -0.006 0.000 2.200 73 Y HA 0.080 4.631 4.550 0.001 0.000 0.290 73 Y C 2.878 178.776 175.900 -0.004 0.000 1.137 73 Y CA 1.799 59.894 58.100 -0.008 0.000 1.163 73 Y CB -0.523 37.932 38.460 -0.008 0.000 0.988 73 Y HN 0.308 nan 8.280 nan 0.000 0.518 74 A N 0.142 123.049 122.820 0.145 0.000 1.883 74 A HA -0.230 4.090 4.320 0.001 0.000 0.217 74 A C 2.386 180.001 177.584 0.052 0.000 1.186 74 A CA 1.972 54.058 52.037 0.081 0.000 0.624 74 A CB -1.318 17.714 19.000 0.053 0.000 0.822 74 A HN 0.435 nan 8.150 nan 0.000 0.444 75 A N -0.500 122.340 122.820 0.034 0.000 1.933 75 A HA -0.170 4.151 4.320 0.001 0.000 0.218 75 A C 2.234 179.830 177.584 0.019 0.000 1.175 75 A CA 1.829 53.877 52.037 0.017 0.000 0.628 75 A CB -0.473 18.529 19.000 0.005 0.000 0.814 75 A HN 0.584 nan 8.150 nan 0.000 0.444 76 R N -0.435 120.074 120.500 0.014 0.000 2.075 76 R HA -0.076 4.265 4.340 0.001 0.000 0.232 76 R C 1.856 178.190 176.300 0.057 0.000 1.126 76 R CA 1.643 57.759 56.100 0.027 0.000 0.963 76 R CB -0.398 29.873 30.300 -0.048 0.000 0.858 76 R HN 0.275 nan 8.270 nan 0.000 0.435 77 V N 1.296 121.251 119.914 0.068 0.000 2.343 77 V HA -0.259 3.862 4.120 0.001 0.000 0.247 77 V C 2.400 178.490 176.094 -0.006 0.000 1.051 77 V CA 1.671 63.993 62.300 0.037 0.000 1.036 77 V CB -0.468 31.384 31.823 0.048 0.000 0.654 77 V HN 0.417 nan 8.190 nan 0.000 0.451 78 Q N -0.764 119.037 119.800 0.003 0.000 2.084 78 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 78 Q C 2.254 178.237 176.000 -0.028 0.000 0.978 78 Q CA 1.559 57.355 55.803 -0.012 0.000 0.844 78 Q CB -0.558 28.179 28.738 -0.001 0.000 0.898 78 Q HN 0.558 nan 8.270 nan 0.000 0.426 79 L N 0.080 121.293 121.223 -0.017 0.000 2.027 79 L HA -0.108 4.233 4.340 0.001 0.000 0.206 79 L C 2.263 179.076 176.870 -0.094 0.000 1.074 79 L CA 1.267 56.089 54.840 -0.030 0.000 0.745 79 L CB -0.634 41.434 42.059 0.015 0.000 0.898 79 L HN -0.069 nan 8.230 nan 0.000 0.433 80 V N -0.048 119.798 119.914 -0.113 0.000 2.295 80 V HA -0.235 3.886 4.120 0.001 0.000 0.246 80 V C 2.621 178.542 176.094 -0.288 0.000 1.049 80 V CA 1.897 64.026 62.300 -0.284 0.000 1.024 80 V CB -0.646 30.974 31.823 -0.338 0.000 0.648 80 V HN 0.473 nan 8.190 nan 0.000 0.447 81 E N -0.033 120.059 120.200 -0.180 0.000 2.152 81 E HA -0.087 4.264 4.350 0.001 0.000 0.192 81 E C 1.864 178.399 176.600 -0.108 0.000 0.983 81 E CA 0.754 57.067 56.400 -0.144 0.000 0.818 81 E CB -0.300 29.344 29.700 -0.093 0.000 0.758 81 E HN 0.585 nan 8.360 nan 0.000 0.467 82 N N -0.260 118.387 118.700 -0.088 0.000 2.388 82 N HA 0.004 4.745 4.740 0.001 0.000 0.176 82 N C 1.576 177.048 175.510 -0.064 0.000 1.062 82 N CA 0.362 53.374 53.050 -0.062 0.000 0.895 82 N CB 1.071 39.533 38.487 -0.041 0.000 1.018 82 N HN -0.004 nan 8.380 nan 0.000 0.456 83 V N 0.196 120.058 119.914 -0.086 0.000 3.058 83 V HA 0.204 4.325 4.120 0.001 0.000 0.233 83 V C 1.978 177.999 176.094 -0.120 0.000 1.255 83 V CA 0.091 62.344 62.300 -0.079 0.000 1.267 83 V CB 0.441 32.228 31.823 -0.060 0.000 1.049 83 V HN -0.037 nan 8.190 nan 0.000 0.486 84 I N 0.270 120.721 120.570 -0.199 0.000 2.162 84 I HA -0.167 4.004 4.170 0.001 0.000 0.238 84 I C 2.476 178.450 176.117 -0.238 0.000 1.076 84 I CA 1.624 62.745 61.300 -0.299 0.000 1.353 84 I CB -0.353 37.330 38.000 -0.528 0.000 1.063 84 I HN 0.190 nan 8.210 nan 0.000 0.408 85 K N 0.431 120.666 120.400 -0.273 0.000 2.063 85 K HA -0.166 4.155 4.320 0.001 0.000 0.208 85 K C -0.471 176.073 176.600 -0.093 0.000 1.048 85 K CA 1.698 57.878 56.287 -0.179 0.000 0.928 85 K CB -1.134 31.230 32.500 -0.226 0.000 0.713 85 K HN 0.263 nan 8.250 nan 0.000 0.442 86 P HA -0.109 nan 4.420 nan 0.000 0.219 86 P C 0.913 178.197 177.300 -0.026 0.000 1.150 86 P CA 1.346 64.418 63.100 -0.046 0.000 0.814 86 P CB 0.071 31.746 31.700 -0.042 0.000 0.787 87 A N -0.249 122.552 122.820 -0.032 0.000 1.858 87 A HA -0.157 4.164 4.320 0.001 0.000 0.216 87 A C 2.202 179.791 177.584 0.008 0.000 1.190 87 A CA 1.436 53.474 52.037 0.002 0.000 0.617 87 A CB -1.657 17.344 19.000 0.002 0.000 0.827 87 A HN 0.092 nan 8.150 nan 0.000 0.443 88 L N -0.669 120.544 121.223 -0.017 0.000 2.042 88 L HA -0.215 4.126 4.340 0.001 0.000 0.210 88 L C 3.046 179.910 176.870 -0.010 0.000 1.076 88 L CA 1.100 55.930 54.840 -0.017 0.000 0.749 88 L CB -0.594 41.462 42.059 -0.004 0.000 0.893 88 L HN 0.441 nan 8.230 nan 0.000 0.432 89 A N 0.093 122.910 122.820 -0.006 0.000 2.019 89 A HA -0.160 4.161 4.320 0.001 0.000 0.219 89 A C 2.243 179.829 177.584 0.003 0.000 1.164 89 A CA 1.258 53.294 52.037 -0.002 0.000 0.644 89 A CB -0.400 18.596 19.000 -0.006 0.000 0.805 89 A HN 0.379 nan 8.150 nan 0.000 0.449 90 R N -1.393 119.113 120.500 0.010 0.000 2.310 90 R HA 0.217 4.558 4.340 0.001 0.000 0.202 90 R C 1.149 177.466 176.300 0.029 0.000 0.933 90 R CA 0.497 56.608 56.100 0.019 0.000 1.054 90 R CB -0.044 30.272 30.300 0.028 0.000 0.985 90 R HN 0.661 nan 8.270 nan 0.000 0.489 91 G N 1.384 110.204 108.800 0.034 0.000 2.141 91 G HA2 -0.280 3.681 3.960 0.001 0.000 0.242 91 G HA3 -0.280 3.681 3.960 0.001 0.000 0.242 91 G C -0.184 174.806 174.900 0.150 0.000 0.982 91 G CA -0.195 44.943 45.100 0.064 0.000 0.662 91 G HN 0.380 nan 8.290 nan 0.000 0.527 92 E N -0.622 119.665 120.200 0.145 0.000 2.249 92 E HA 0.423 4.774 4.350 0.001 0.000 0.280 92 E C -0.159 176.604 176.600 0.273 0.000 1.016 92 E CA -0.865 55.682 56.400 0.244 0.000 0.830 92 E CB 0.703 30.513 29.700 0.183 0.000 1.081 92 E HN 0.285 nan 8.360 nan 0.000 0.395 93 W N 1.855 123.217 121.300 0.102 0.000 2.237 93 W HA 0.283 4.943 4.660 0.001 0.000 0.335 93 W C -0.373 176.215 176.519 0.115 0.000 1.230 93 W CA -0.285 57.132 57.345 0.120 0.000 1.253 93 W CB 0.712 30.249 29.460 0.128 0.000 1.129 93 W HN 0.140 nan 8.180 nan 0.000 0.590 94 V N 3.195 123.322 119.914 0.355 0.000 2.487 94 V HA 0.433 4.554 4.120 0.001 0.000 0.298 94 V C -0.703 175.636 176.094 0.407 0.000 1.028 94 V CA -1.159 61.315 62.300 0.291 0.000 0.860 94 V CB 1.547 33.431 31.823 0.102 0.000 0.991 94 V HN 0.222 nan 8.190 nan 0.000 0.427 95 V N 3.984 124.075 119.914 0.296 0.000 2.350 95 V HA 0.766 4.887 4.120 0.001 0.000 0.285 95 V C 0.627 176.858 176.094 0.229 0.000 1.014 95 V CA -0.237 62.205 62.300 0.237 0.000 0.831 95 V CB 1.520 33.435 31.823 0.154 0.000 1.000 95 V HN 0.960 nan 8.190 nan 0.000 0.433 96 G N 2.038 110.994 108.800 0.261 0.000 2.420 96 G HA2 0.524 4.485 3.960 0.001 0.000 0.331 96 G HA3 0.524 4.485 3.960 0.001 0.000 0.331 96 G C -1.206 173.777 174.900 0.138 0.000 1.168 96 G CA -0.365 44.889 45.100 0.258 0.000 0.936 96 G HN 0.581 nan 8.290 nan 0.000 0.479 97 D N 1.165 121.642 120.400 0.129 0.000 2.456 97 D HA 0.362 5.003 4.640 0.001 0.000 0.219 97 D C 0.614 176.981 176.300 0.113 0.000 1.126 97 D CA -0.105 53.949 54.000 0.091 0.000 0.890 97 D CB -0.272 40.570 40.800 0.070 0.000 1.025 97 D HN 0.543 nan 8.370 nan 0.000 0.511 98 R N 1.157 121.730 120.500 0.121 0.000 1.375 98 R HA -0.185 4.156 4.340 0.001 0.000 0.445 98 R C -0.809 175.632 176.300 0.234 0.000 1.333 98 R CA 0.219 56.410 56.100 0.152 0.000 1.298 98 R CB -0.795 29.571 30.300 0.111 0.000 3.461 98 R HN 0.734 nan 8.270 nan 0.000 0.516 99 H N -0.519 118.607 119.070 0.093 0.000 3.870 99 H HA 0.197 4.753 4.556 0.001 0.000 0.354 99 H C 0.036 175.402 175.328 0.063 0.000 1.614 99 H CA 0.290 56.408 56.048 0.117 0.000 1.119 99 H CB 0.471 30.317 29.762 0.140 0.000 1.548 99 H HN 0.573 nan 8.280 nan 0.000 0.751 100 D N -0.146 119.975 120.400 -0.466 0.000 2.263 100 D HA -0.140 4.501 4.640 0.001 0.000 0.208 100 D C 2.101 178.349 176.300 -0.087 0.000 0.971 100 D CA 1.354 55.172 54.000 -0.302 0.000 0.867 100 D CB 0.035 40.709 40.800 -0.211 0.000 0.929 100 D HN 0.403 nan 8.370 nan 0.000 0.492 101 M N -0.538 119.077 119.600 0.024 0.000 2.279 101 M HA -0.160 4.321 4.480 0.001 0.000 0.264 101 M C 1.827 178.110 176.300 -0.028 0.000 1.062 101 M CA 1.008 56.327 55.300 0.031 0.000 1.099 101 M CB 0.118 32.802 32.600 0.141 0.000 1.394 101 M HN -0.076 nan 8.290 nan 0.000 0.426 102 S N 0.003 115.745 115.700 0.071 0.000 2.368 102 S HA -0.119 4.352 4.470 0.001 0.000 0.225 102 S C 1.840 176.464 174.600 0.041 0.000 1.030 102 S CA 1.663 59.938 58.200 0.123 0.000 0.999 102 S CB -0.215 63.050 63.200 0.108 0.000 0.844 102 S HN 0.563 nan 8.310 nan 0.000 0.459 103 S N 1.321 116.978 115.700 -0.071 0.000 2.383 103 S HA -0.086 4.385 4.470 0.001 0.000 0.227 103 S C 2.055 176.619 174.600 -0.061 0.000 1.026 103 S CA 0.808 58.961 58.200 -0.077 0.000 0.981 103 S CB -0.278 62.803 63.200 -0.199 0.000 0.818 103 S HN 0.428 nan 8.310 nan 0.000 0.472 104 Q N 1.261 121.000 119.800 -0.101 0.000 2.084 104 Q HA 0.014 4.355 4.340 0.001 0.000 0.202 104 Q C 2.454 178.307 176.000 -0.244 0.000 0.978 104 Q CA 1.624 57.347 55.803 -0.133 0.000 0.844 104 Q CB -0.818 27.841 28.738 -0.131 0.000 0.898 104 Q HN 0.585 nan 8.270 nan 0.000 0.426 105 A N -0.322 122.254 122.820 -0.405 0.000 1.855 105 A HA -0.107 4.214 4.320 0.001 0.000 0.213 105 A C 1.949 179.205 177.584 -0.546 0.000 1.195 105 A CA 0.906 52.563 52.037 -0.634 0.000 0.610 105 A CB -0.807 17.379 19.000 -1.357 0.000 0.837 105 A HN 0.308 nan 8.150 nan 0.000 0.444 106 Y N -0.336 119.759 120.300 -0.342 0.000 2.130 106 Y HA -0.167 4.384 4.550 0.002 0.000 0.287 106 Y C 2.862 178.661 175.900 -0.169 0.000 1.124 106 Y CA 1.889 59.841 58.100 -0.248 0.000 1.118 106 Y CB -0.297 38.139 38.460 -0.039 0.000 0.994 106 Y HN 0.265 nan 8.280 nan 0.000 0.497 107 Q N -0.529 119.305 119.800 0.056 0.000 2.163 107 Q HA 0.039 4.380 4.340 0.001 0.000 0.198 107 Q C 2.445 178.431 176.000 -0.023 0.000 0.954 107 Q CA 1.285 57.114 55.803 0.045 0.000 0.851 107 Q CB -0.740 28.036 28.738 0.064 0.000 0.928 107 Q HN 0.482 nan 8.270 nan 0.000 0.459 108 G N -0.363 108.394 108.800 -0.071 0.000 2.454 108 G HA2 -0.095 3.866 3.960 0.001 0.000 0.214 108 G HA3 -0.095 3.866 3.960 0.001 0.000 0.214 108 G C 1.362 176.177 174.900 -0.140 0.000 1.217 108 G CA 0.625 45.672 45.100 -0.088 0.000 0.799 108 G HN 0.474 nan 8.290 nan 0.000 0.538 109 G N 0.654 109.318 108.800 -0.227 0.000 2.434 109 G HA2 0.125 4.086 3.960 0.001 0.000 0.214 109 G HA3 0.125 4.086 3.960 0.001 0.000 0.214 109 G C 1.811 176.506 174.900 -0.342 0.000 1.202 109 G CA 1.454 46.390 45.100 -0.274 0.000 0.788 109 G HN 0.613 nan 8.290 nan 0.000 0.539 110 G N 0.469 108.929 108.800 -0.567 0.000 2.459 110 G HA2 -0.174 3.787 3.960 0.001 0.000 0.217 110 G HA3 -0.174 3.787 3.960 0.001 0.000 0.217 110 G C 1.895 176.678 174.900 -0.195 0.000 1.183 110 G CA 0.626 45.176 45.100 -0.918 0.000 0.776 110 G HN 0.270 nan 8.290 nan 0.000 0.552 111 R N 0.133 120.642 120.500 0.015 0.000 2.240 111 R HA 0.084 4.424 4.340 0.001 0.000 0.203 111 R C 0.889 177.210 176.300 0.036 0.000 1.011 111 R CA 0.484 56.658 56.100 0.123 0.000 1.007 111 R CB -0.390 29.983 30.300 0.122 0.000 0.911 111 R HN 0.646 nan 8.270 nan 0.000 0.468 112 Q N 0.132 119.918 119.800 -0.023 0.000 2.493 112 Q HA -0.153 4.188 4.340 0.001 0.000 0.278 112 Q C -0.593 175.399 176.000 -0.014 0.000 1.216 112 Q CA 0.409 56.194 55.803 -0.029 0.000 0.875 112 Q CB -2.042 26.686 28.738 -0.018 0.000 1.262 112 Q HN 0.347 nan 8.270 nan 0.000 0.468 113 I N 0.961 121.526 120.570 -0.008 0.000 2.588 113 I HA 0.208 4.379 4.170 0.001 0.000 0.283 113 I C 1.232 177.343 176.117 -0.009 0.000 1.119 113 I CA 0.119 61.420 61.300 0.001 0.000 1.419 113 I CB 0.647 38.656 38.000 0.015 0.000 1.394 113 I HN 0.298 nan 8.210 nan 0.000 0.562 114 A N 9.233 132.048 122.820 -0.008 0.000 2.603 114 A HA 0.055 4.375 4.320 0.001 0.000 0.235 114 A C -1.341 176.235 177.584 -0.014 0.000 1.035 114 A CA -0.671 51.359 52.037 -0.012 0.000 0.755 114 A CB -0.429 18.565 19.000 -0.010 0.000 0.954 114 A HN 0.610 nan 8.150 nan 0.000 0.511 115 P HA -0.172 nan 4.420 nan 0.000 0.218 115 P C 1.642 178.933 177.300 -0.015 0.000 1.149 115 P CA 1.847 64.936 63.100 -0.019 0.000 0.817 115 P CB -0.142 31.544 31.700 -0.023 0.000 0.785 116 S N -1.400 114.291 115.700 -0.015 0.000 2.383 116 S HA -0.124 4.347 4.470 0.001 0.000 0.227 116 S C 1.956 176.544 174.600 -0.019 0.000 1.026 116 S CA 1.793 59.983 58.200 -0.016 0.000 0.981 116 S CB -1.914 61.277 63.200 -0.015 0.000 0.818 116 S HN 0.095 nan 8.310 nan 0.000 0.472 117 T N 2.859 117.402 114.554 -0.017 0.000 2.737 117 T HA 0.045 4.396 4.350 0.001 0.000 0.265 117 T C 1.944 176.630 174.700 -0.023 0.000 1.038 117 T CA 1.518 63.605 62.100 -0.020 0.000 1.144 117 T CB -0.343 68.519 68.868 -0.011 0.000 0.866 117 T HN 0.252 nan 8.240 nan 0.000 0.434 118 M N 1.361 120.958 119.600 -0.004 0.000 2.082 118 M HA -0.155 4.325 4.480 0.001 0.000 0.258 118 M C 2.447 178.744 176.300 -0.006 0.000 1.071 118 M CA 1.634 56.944 55.300 0.017 0.000 1.103 118 M CB -1.492 31.122 32.600 0.022 0.000 1.307 118 M HN 0.343 nan 8.290 nan 0.000 0.409 119 Q N 0.391 120.184 119.800 -0.011 0.000 2.077 119 Q HA -0.191 4.149 4.340 0.001 0.000 0.206 119 Q C 1.961 177.938 176.000 -0.039 0.000 0.989 119 Q CA 2.929 58.723 55.803 -0.015 0.000 0.853 119 Q CB -0.007 28.724 28.738 -0.012 0.000 0.907 119 Q HN 0.646 nan 8.270 nan 0.000 0.418 120 S N -0.126 115.544 115.700 -0.051 0.000 2.406 120 S HA -0.106 4.365 4.470 0.001 0.000 0.228 120 S C 1.836 176.366 174.600 -0.116 0.000 1.020 120 S CA 0.745 58.906 58.200 -0.065 0.000 0.965 120 S CB -0.260 62.910 63.200 -0.050 0.000 0.798 120 S HN 0.365 nan 8.310 nan 0.000 0.488 121 L N 2.085 123.206 121.223 -0.170 0.000 2.072 121 L HA 0.192 4.533 4.340 0.001 0.000 0.205 121 L C 2.504 179.079 176.870 -0.491 0.000 1.079 121 L CA 1.675 56.319 54.840 -0.327 0.000 0.752 121 L CB -0.719 41.127 42.059 -0.355 0.000 0.906 121 L HN 0.320 nan 8.230 nan 0.000 0.436 122 K N -1.013 119.183 120.400 -0.340 0.000 2.063 122 K HA -0.286 4.035 4.320 0.001 0.000 0.208 122 K C 2.170 178.721 176.600 -0.082 0.000 1.048 122 K CA 1.746 57.932 56.287 -0.167 0.000 0.928 122 K CB -0.089 32.444 32.500 0.053 0.000 0.713 122 K HN 0.313 nan 8.250 nan 0.000 0.442 123 Q N 0.632 120.390 119.800 -0.071 0.000 2.002 123 Q HA -0.132 4.209 4.340 0.001 0.000 0.204 123 Q C 1.803 177.776 176.000 -0.046 0.000 0.988 123 Q CA 2.835 58.618 55.803 -0.033 0.000 0.843 123 Q CB -0.807 27.914 28.738 -0.028 0.000 0.908 123 Q HN 0.324 nan 8.270 nan 0.000 0.420 124 T N 0.442 114.943 114.554 -0.088 0.000 2.720 124 T HA -0.145 4.205 4.350 0.001 0.000 0.268 124 T C 1.682 176.339 174.700 -0.071 0.000 1.037 124 T CA 1.648 63.701 62.100 -0.079 0.000 1.144 124 T CB -0.607 68.201 68.868 -0.100 0.000 0.864 124 T HN 0.483 nan 8.240 nan 0.000 0.444 125 A N 0.429 123.177 122.820 -0.120 0.000 1.903 125 A HA 0.267 4.587 4.320 0.001 0.000 0.213 125 A C 2.054 179.668 177.584 0.050 0.000 1.185 125 A CA 0.796 52.807 52.037 -0.044 0.000 0.628 125 A CB -0.240 18.715 19.000 -0.077 0.000 0.830 125 A HN 0.478 nan 8.150 nan 0.000 0.446 126 L N -2.134 119.140 121.223 0.083 0.000 2.701 126 L HA 0.306 4.647 4.340 0.001 0.000 0.238 126 L C 1.704 178.667 176.870 0.156 0.000 1.106 126 L CA 0.251 55.192 54.840 0.169 0.000 0.898 126 L CB -0.304 41.930 42.059 0.291 0.000 1.188 126 L HN 0.571 nan 8.230 nan 0.000 0.508 127 G N 1.490 110.343 108.800 0.090 0.000 2.629 127 G HA2 -0.370 3.591 3.960 0.001 0.000 0.313 127 G HA3 -0.370 3.591 3.960 0.001 0.000 0.313 127 G C 0.439 175.405 174.900 0.110 0.000 1.217 127 G CA 0.681 45.829 45.100 0.080 0.000 0.994 127 G HN 0.295 nan 8.290 nan 0.000 0.549 128 D N 0.249 120.725 120.400 0.127 0.000 2.367 128 D HA 0.177 4.818 4.640 0.001 0.000 0.207 128 D C 1.017 177.413 176.300 0.160 0.000 1.034 128 D CA -0.131 53.940 54.000 0.118 0.000 0.861 128 D CB 0.083 40.933 40.800 0.084 0.000 0.943 128 D HN 0.211 nan 8.370 nan 0.000 0.515 129 F N 3.231 123.235 119.950 0.089 0.000 2.623 129 F HA -0.039 4.489 4.527 0.002 0.000 0.383 129 F C 0.629 176.532 175.800 0.172 0.000 1.077 129 F CA 0.223 58.295 58.000 0.120 0.000 1.268 129 F CB 0.264 39.341 39.000 0.128 0.000 1.053 129 F HN -0.195 nan 8.300 nan 0.000 0.571 130 K N 6.146 126.152 120.400 -0.657 0.000 2.551 130 K HA 0.636 4.957 4.320 0.001 0.000 0.269 130 K C -3.261 173.002 176.600 -0.563 0.000 0.949 130 K CA -2.061 53.990 56.287 -0.394 0.000 0.849 130 K CB 1.510 33.927 32.500 -0.138 0.000 1.411 130 K HN 0.208 nan 8.250 nan 0.000 0.432 131 P HA 0.082 nan 4.420 nan 0.000 0.270 131 P C -0.439 176.693 177.300 -0.279 0.000 1.223 131 P CA -0.302 62.528 63.100 -0.449 0.000 0.785 131 P CB 0.480 31.828 31.700 -0.588 0.000 0.923 132 D N -0.122 120.147 120.400 -0.218 0.000 2.240 132 D HA 0.076 4.717 4.640 0.001 0.000 0.206 132 D C 0.249 176.426 176.300 -0.204 0.000 0.963 132 D CA 0.995 54.952 54.000 -0.072 0.000 0.863 132 D CB 0.341 41.198 40.800 0.096 0.000 0.973 132 D HN 0.079 nan 8.370 nan 0.000 0.501 133 L N 0.499 121.438 121.223 -0.473 0.000 2.505 133 L HA 0.317 4.658 4.340 0.001 0.000 0.266 133 L C -1.425 175.158 176.870 -0.478 0.000 0.954 133 L CA -0.131 54.289 54.840 -0.700 0.000 0.852 133 L CB 2.434 43.659 42.059 -1.390 0.000 1.282 133 L HN -0.325 nan 8.230 nan 0.000 0.403 134 T N 5.805 120.157 114.554 -0.337 0.000 2.829 134 T HA 0.649 5.000 4.350 0.001 0.000 0.280 134 T C -0.619 173.990 174.700 -0.151 0.000 0.999 134 T CA -0.310 61.658 62.100 -0.220 0.000 0.983 134 T CB 1.291 70.084 68.868 -0.125 0.000 0.968 134 T HN 0.474 nan 8.240 nan 0.000 0.446 135 L N 3.655 124.811 121.223 -0.111 0.000 2.294 135 L HA 0.423 4.764 4.340 0.001 0.000 0.283 135 L C -0.943 175.915 176.870 -0.019 0.000 1.015 135 L CA -1.087 53.709 54.840 -0.072 0.000 0.831 135 L CB 0.645 42.648 42.059 -0.093 0.000 1.217 135 L HN 0.650 nan 8.230 nan 0.000 0.420 136 Y N 5.101 125.334 120.300 -0.112 0.000 2.425 136 Y HA 0.441 4.991 4.550 0.001 0.000 0.347 136 Y C -0.520 175.293 175.900 -0.146 0.000 0.976 136 Y CA -0.850 57.160 58.100 -0.150 0.000 1.190 136 Y CB 0.629 39.009 38.460 -0.133 0.000 1.136 136 Y HN 0.409 nan 8.280 nan 0.000 0.517 137 L N 6.807 127.618 121.223 -0.686 0.000 2.312 137 L HA 0.202 4.543 4.340 0.001 0.000 0.287 137 L C -0.228 176.050 176.870 -0.988 0.000 1.091 137 L CA -0.270 54.200 54.840 -0.616 0.000 0.846 137 L CB 0.098 41.959 42.059 -0.330 0.000 1.219 137 L HN 0.607 nan 8.230 nan 0.000 0.439 138 D N 4.194 124.015 120.400 -0.966 0.000 2.277 138 D HA 0.557 5.198 4.640 0.001 0.000 0.249 138 D C -0.777 175.359 176.300 -0.274 0.000 1.134 138 D CA -0.007 53.580 54.000 -0.689 0.000 0.863 138 D CB 1.141 41.775 40.800 -0.278 0.000 1.143 138 D HN 0.359 nan 8.370 nan 0.000 0.458 139 I N 2.131 122.612 120.570 -0.148 0.000 2.913 139 I HA 0.191 4.362 4.170 0.001 0.000 0.302 139 I C -1.245 174.863 176.117 -0.014 0.000 1.246 139 I CA -1.067 60.187 61.300 -0.076 0.000 1.010 139 I CB 2.090 40.037 38.000 -0.088 0.000 1.259 139 I HN 0.312 nan 8.210 nan 0.000 0.434 140 D N 6.853 127.247 120.400 -0.011 0.000 2.458 140 D HA 0.115 4.755 4.640 0.001 0.000 0.243 140 D C -1.908 174.395 176.300 0.004 0.000 1.146 140 D CA -1.160 52.844 54.000 0.007 0.000 0.877 140 D CB 1.474 42.274 40.800 -0.001 0.000 1.176 140 D HN 0.183 nan 8.370 nan 0.000 0.461 141 P HA -0.195 nan 4.420 nan 0.000 0.215 141 P C 1.142 178.414 177.300 -0.046 0.000 1.157 141 P CA 1.577 64.682 63.100 0.009 0.000 0.874 141 P CB 0.114 31.864 31.700 0.084 0.000 0.790 142 K N -0.620 119.768 120.400 -0.020 0.000 2.057 142 K HA -0.152 4.169 4.320 0.001 0.000 0.207 142 K C 2.017 178.593 176.600 -0.040 0.000 1.049 142 K CA 1.113 57.381 56.287 -0.031 0.000 0.931 142 K CB -0.756 31.739 32.500 -0.008 0.000 0.714 142 K HN -0.060 nan 8.250 nan 0.000 0.440 143 L N 0.910 122.115 121.223 -0.030 0.000 2.012 143 L HA -0.122 4.219 4.340 0.001 0.000 0.210 143 L C 2.298 179.141 176.870 -0.046 0.000 1.073 143 L CA 2.300 57.120 54.840 -0.033 0.000 0.748 143 L CB -1.002 41.041 42.059 -0.028 0.000 0.891 143 L HN 0.373 nan 8.230 nan 0.000 0.431 144 G N -0.889 107.878 108.800 -0.054 0.000 2.440 144 G HA2 -0.246 3.715 3.960 0.001 0.000 0.218 144 G HA3 -0.246 3.715 3.960 0.001 0.000 0.218 144 G C 1.573 176.420 174.900 -0.089 0.000 1.154 144 G CA 1.078 46.139 45.100 -0.066 0.000 0.767 144 G HN 0.415 nan 8.290 nan 0.000 0.552 145 L N 0.085 121.231 121.223 -0.127 0.000 2.141 145 L HA -0.005 4.336 4.340 0.001 0.000 0.209 145 L C 2.612 179.434 176.870 -0.079 0.000 1.094 145 L CA 1.000 55.756 54.840 -0.140 0.000 0.763 145 L CB -0.339 41.612 42.059 -0.181 0.000 0.908 145 L HN 0.293 nan 8.230 nan 0.000 0.437 146 E N -0.358 119.806 120.200 -0.061 0.000 2.481 146 E HA -0.047 4.304 4.350 0.001 0.000 0.195 146 E C 1.919 178.498 176.600 -0.035 0.000 1.047 146 E CA 0.076 56.451 56.400 -0.041 0.000 0.867 146 E CB 0.248 29.929 29.700 -0.032 0.000 0.858 146 E HN 0.386 nan 8.360 nan 0.000 0.513 147 R N -0.154 120.322 120.500 -0.040 0.000 2.265 147 R HA 0.186 4.527 4.340 0.001 0.000 0.194 147 R C 1.781 178.063 176.300 -0.030 0.000 0.931 147 R CA 0.460 56.540 56.100 -0.033 0.000 1.032 147 R CB 0.407 30.686 30.300 -0.035 0.000 0.980 147 R HN -0.001 nan 8.270 nan 0.000 0.497 148 A N 1.040 123.839 122.820 -0.035 0.000 2.169 148 A HA 0.061 4.381 4.320 0.001 0.000 0.212 148 A C 0.712 178.282 177.584 -0.022 0.000 1.153 148 A CA -0.012 52.008 52.037 -0.028 0.000 0.756 148 A CB -0.040 18.940 19.000 -0.034 0.000 0.813 148 A HN 0.111 nan 8.150 nan 0.000 0.471 149 R N -0.446 120.039 120.500 -0.024 0.000 2.740 149 R HA 0.319 4.660 4.340 0.001 0.000 0.263 149 R C 1.065 177.356 176.300 -0.014 0.000 0.997 149 R CA 1.068 57.157 56.100 -0.018 0.000 1.108 149 R CB -0.118 30.171 30.300 -0.018 0.000 0.969 149 R HN 0.753 nan 8.270 nan 0.000 0.431 154 L N 4.153 125.380 121.223 0.008 0.000 2.477 154 L HA 0.236 4.577 4.340 0.001 0.000 0.272 154 L C 0.591 177.474 176.870 0.022 0.000 1.157 154 L CA -0.189 54.664 54.840 0.021 0.000 0.889 154 L CB -0.145 41.930 42.059 0.026 0.000 1.158 154 L HN 0.599 nan 8.230 nan 0.000 0.473 155 D N 2.648 123.067 120.400 0.032 0.000 2.414 155 D HA 0.022 4.663 4.640 0.001 0.000 0.251 155 D C 1.129 177.443 176.300 0.024 0.000 1.252 155 D CA -0.491 53.521 54.000 0.020 0.000 0.999 155 D CB 0.562 41.376 40.800 0.022 0.000 1.093 155 D HN 0.348 nan 8.370 nan 0.000 0.515 156 R N -0.543 119.960 120.500 0.006 0.000 2.103 156 R HA -0.134 4.207 4.340 0.001 0.000 0.242 156 R C 2.052 178.342 176.300 -0.016 0.000 1.142 156 R CA 1.478 57.574 56.100 -0.006 0.000 0.960 156 R CB -0.338 29.959 30.300 -0.004 0.000 0.858 156 R HN 0.620 nan 8.270 nan 0.000 0.439 157 I N 0.305 120.883 120.570 0.014 0.000 2.286 157 I HA -0.182 3.989 4.170 0.001 0.000 0.245 157 I C 1.608 177.819 176.117 0.157 0.000 1.104 157 I CA 1.224 62.529 61.300 0.008 0.000 1.397 157 I CB -0.206 37.855 38.000 0.100 0.000 1.072 157 I HN 0.225 nan 8.210 nan 0.000 0.417 158 E N 0.876 121.218 120.200 0.237 0.000 2.472 158 E HA -0.147 4.204 4.350 0.001 0.000 0.200 158 E C 1.516 178.248 176.600 0.219 0.000 1.046 158 E CA 0.519 57.111 56.400 0.320 0.000 0.871 158 E CB 0.065 29.860 29.700 0.159 0.000 0.806 158 E HN 0.422 nan 8.360 nan 0.000 0.533 159 K N -0.135 120.337 120.400 0.119 0.000 2.404 159 K HA 0.096 4.417 4.320 0.001 0.000 0.194 159 K C 0.393 177.023 176.600 0.051 0.000 1.023 159 K CA -0.070 56.258 56.287 0.068 0.000 1.094 159 K CB 0.341 32.853 32.500 0.021 0.000 0.841 159 K HN 0.050 nan 8.250 nan 0.000 0.523 160 M N 2.290 121.899 119.600 0.015 0.000 2.232 160 M HA -0.034 4.447 4.480 0.001 0.000 0.321 160 M C 0.542 176.919 176.300 0.128 0.000 1.101 160 M CA 0.152 55.380 55.300 -0.119 0.000 1.181 160 M CB 0.054 32.223 32.600 -0.717 0.000 1.432 160 M HN 0.242 nan 8.290 nan 0.000 0.457 161 D N 0.851 121.302 120.400 0.086 0.000 2.361 161 D HA -0.021 4.620 4.640 0.001 0.000 0.239 161 D C 1.021 177.500 176.300 0.299 0.000 1.200 161 D CA -0.494 53.603 54.000 0.161 0.000 0.915 161 D CB 1.113 41.973 40.800 0.100 0.000 1.170 161 D HN 0.457 nan 8.370 nan 0.000 0.444 162 I N 1.487 122.216 120.570 0.264 0.000 2.208 162 I HA -0.309 3.862 4.170 0.001 0.000 0.245 162 I C 2.528 178.813 176.117 0.280 0.000 1.097 162 I CA 2.164 63.650 61.300 0.309 0.000 1.363 162 I CB -0.805 37.295 38.000 0.167 0.000 1.051 162 I HN 0.614 nan 8.210 nan 0.000 0.413 163 S N -0.062 115.744 115.700 0.177 0.000 2.420 163 S HA -0.306 4.165 4.470 0.001 0.000 0.237 163 S C 2.183 176.836 174.600 0.088 0.000 1.023 163 S CA 1.478 59.746 58.200 0.112 0.000 0.991 163 S CB -1.562 61.685 63.200 0.079 0.000 0.792 163 S HN 0.535 nan 8.310 nan 0.000 0.488 164 F N 1.743 121.658 119.950 -0.058 0.000 2.134 164 F HA 0.026 4.555 4.527 0.002 0.000 0.299 164 F C 1.624 177.222 175.800 -0.337 0.000 1.097 164 F CA 1.246 59.102 58.000 -0.241 0.000 1.264 164 F CB -0.405 38.360 39.000 -0.391 0.000 1.001 164 F HN 0.192 nan 8.300 nan 0.000 0.479 165 F N 0.728 120.714 119.950 0.060 0.000 2.293 165 F HA -0.040 4.487 4.527 0.001 0.000 0.297 165 F C 2.307 178.046 175.800 -0.102 0.000 1.089 165 F CA 1.221 59.192 58.000 -0.049 0.000 1.377 165 F CB -0.811 38.250 39.000 0.101 0.000 1.051 165 F HN -0.011 nan 8.300 nan 0.000 0.511 166 E N 0.265 120.522 120.200 0.095 0.000 2.051 166 E HA -0.193 4.157 4.350 0.001 0.000 0.192 166 E C 2.270 178.836 176.600 -0.057 0.000 0.991 166 E CA 1.114 57.535 56.400 0.036 0.000 0.799 166 E CB -0.200 29.528 29.700 0.046 0.000 0.748 166 E HN 0.392 nan 8.360 nan 0.000 0.449 167 R N 0.474 120.889 120.500 -0.141 0.000 2.096 167 R HA -0.077 4.264 4.340 0.001 0.000 0.235 167 R C 2.379 178.505 176.300 -0.290 0.000 1.127 167 R CA 0.977 56.956 56.100 -0.201 0.000 0.968 167 R CB -0.287 29.875 30.300 -0.229 0.000 0.861 167 R HN 0.107 nan 8.270 nan 0.000 0.440 168 A N 1.349 123.911 122.820 -0.429 0.000 1.877 168 A HA -0.196 4.125 4.320 0.001 0.000 0.216 168 A C 2.159 179.615 177.584 -0.214 0.000 1.186 168 A CA 1.292 53.015 52.037 -0.524 0.000 0.620 168 A CB -0.494 18.018 19.000 -0.814 0.000 0.822 168 A HN 0.206 nan 8.150 nan 0.000 0.443 169 R N -0.395 120.088 120.500 -0.027 0.000 2.080 169 R HA -0.205 4.136 4.340 0.001 0.000 0.236 169 R C 2.265 178.594 176.300 0.048 0.000 1.137 169 R CA 1.945 58.123 56.100 0.130 0.000 0.943 169 R CB -0.371 30.005 30.300 0.127 0.000 0.846 169 R HN 0.739 nan 8.270 nan 0.000 0.431 170 E N -0.122 120.065 120.200 -0.023 0.000 2.070 170 E HA -0.292 4.059 4.350 0.001 0.000 0.197 170 E C 2.083 178.637 176.600 -0.077 0.000 1.004 170 E CA 1.656 58.032 56.400 -0.041 0.000 0.805 170 E CB -0.038 29.629 29.700 -0.056 0.000 0.744 170 E HN 0.090 nan 8.360 nan 0.000 0.451 171 R N -0.360 120.057 120.500 -0.138 0.000 2.075 171 R HA -0.134 4.207 4.340 0.001 0.000 0.232 171 R C 2.023 178.214 176.300 -0.183 0.000 1.126 171 R CA 1.722 57.717 56.100 -0.175 0.000 0.963 171 R CB -0.915 29.236 30.300 -0.247 0.000 0.858 171 R HN 0.352 nan 8.270 nan 0.000 0.435 172 Y N 0.228 120.368 120.300 -0.268 0.000 2.114 172 Y HA -0.265 4.286 4.550 0.001 0.000 0.282 172 Y C 2.058 177.674 175.900 -0.474 0.000 1.165 172 Y CA 1.615 59.433 58.100 -0.470 0.000 1.148 172 Y CB -0.146 37.887 38.460 -0.711 0.000 0.972 172 Y HN 0.042 nan 8.280 nan 0.000 0.504 173 L N -0.335 120.813 121.223 -0.126 0.000 2.093 173 L HA -0.222 4.118 4.340 0.001 0.000 0.208 173 L C 2.188 179.024 176.870 -0.057 0.000 1.085 173 L CA 1.389 56.189 54.840 -0.067 0.000 0.755 173 L CB -0.471 41.593 42.059 0.009 0.000 0.904 173 L HN 0.290 nan 8.230 nan 0.000 0.435 174 E N 0.078 120.239 120.200 -0.064 0.000 2.110 174 E HA -0.214 4.137 4.350 0.001 0.000 0.193 174 E C 2.320 178.889 176.600 -0.053 0.000 0.988 174 E CA 1.052 57.421 56.400 -0.052 0.000 0.804 174 E CB -0.092 29.573 29.700 -0.058 0.000 0.745 174 E HN 0.464 nan 8.360 nan 0.000 0.458 175 L N 0.430 121.608 121.223 -0.075 0.000 2.044 175 L HA -0.097 4.244 4.340 0.001 0.000 0.205 175 L C 2.600 179.441 176.870 -0.047 0.000 1.075 175 L CA 0.826 55.630 54.840 -0.062 0.000 0.747 175 L CB -0.409 41.606 42.059 -0.074 0.000 0.903 175 L HN 0.125 nan 8.230 nan 0.000 0.435 176 A N 0.338 123.118 122.820 -0.067 0.000 1.940 176 A HA -0.285 4.036 4.320 0.001 0.000 0.219 176 A C 2.038 179.623 177.584 0.001 0.000 1.176 176 A CA 2.406 54.427 52.037 -0.028 0.000 0.631 176 A CB -0.745 18.243 19.000 -0.019 0.000 0.814 176 A HN 0.492 nan 8.150 nan 0.000 0.446 177 N N -0.032 118.666 118.700 -0.003 0.000 2.250 177 N HA -0.115 4.626 4.740 0.001 0.000 0.181 177 N C 1.745 177.257 175.510 0.003 0.000 1.017 177 N CA 1.828 54.882 53.050 0.006 0.000 0.866 177 N CB -0.185 38.305 38.487 0.004 0.000 0.985 177 N HN 0.456 nan 8.380 nan 0.000 0.429 178 S N -2.075 113.622 115.700 -0.006 0.000 2.558 178 S HA 0.038 4.509 4.470 0.001 0.000 0.217 178 S C 0.079 174.678 174.600 -0.000 0.000 0.975 178 S CA -0.192 58.006 58.200 -0.004 0.000 0.912 178 S CB 0.060 63.254 63.200 -0.010 0.000 0.776 178 S HN 0.209 nan 8.310 nan 0.000 0.526 179 D N 0.963 121.363 120.400 -0.000 0.000 2.425 179 D HA 0.325 4.966 4.640 0.001 0.000 0.240 179 D C -0.332 175.976 176.300 0.013 0.000 1.080 179 D CA -0.469 53.533 54.000 0.003 0.000 0.836 179 D CB 1.600 42.397 40.800 -0.006 0.000 1.125 179 D HN -0.159 nan 8.370 nan 0.000 0.525 180 D N 1.196 121.611 120.400 0.024 0.000 2.264 180 D HA -0.132 4.509 4.640 0.001 0.000 0.208 180 D C 1.635 177.968 176.300 0.055 0.000 0.966 180 D CA 0.796 54.822 54.000 0.043 0.000 0.864 180 D CB 0.121 40.953 40.800 0.053 0.000 0.933 180 D HN 0.433 nan 8.370 nan 0.000 0.499 181 S N -0.556 115.164 115.700 0.033 0.000 2.603 181 S HA 0.095 4.566 4.470 0.001 0.000 0.220 181 S C 0.579 175.137 174.600 -0.071 0.000 0.967 181 S CA -0.390 57.814 58.200 0.006 0.000 0.920 181 S CB 0.096 63.295 63.200 -0.001 0.000 0.773 181 S HN -0.111 nan 8.310 nan 0.000 0.529 182 V N 1.864 121.757 119.914 -0.035 0.000 2.448 182 V HA 0.551 4.671 4.120 0.001 0.000 0.295 182 V C -0.428 175.662 176.094 -0.007 0.000 1.025 182 V CA -0.736 61.543 62.300 -0.035 0.000 0.859 182 V CB 1.564 33.382 31.823 -0.009 0.000 0.988 182 V HN 0.242 nan 8.190 nan 0.000 0.431 183 V N 5.613 125.517 119.914 -0.017 0.000 2.555 183 V HA 0.504 4.625 4.120 0.001 0.000 0.302 183 V C -0.089 176.025 176.094 0.033 0.000 1.038 183 V CA -0.531 61.773 62.300 0.007 0.000 0.887 183 V CB 1.908 33.722 31.823 -0.015 0.000 0.991 183 V HN 0.909 nan 8.190 nan 0.000 0.434 184 M N 5.443 125.075 119.600 0.053 0.000 2.264 184 M HA 0.584 5.065 4.480 0.001 0.000 0.352 184 M C -1.504 174.785 176.300 -0.019 0.000 1.173 184 M CA -0.439 54.899 55.300 0.063 0.000 1.075 184 M CB 1.012 33.689 32.600 0.129 0.000 1.621 184 M HN 0.424 nan 8.290 nan 0.000 0.457 185 I N 3.450 123.961 120.570 -0.098 0.000 2.433 185 I HA 0.272 4.442 4.170 0.001 0.000 0.292 185 I C -0.552 175.478 176.117 -0.146 0.000 1.001 185 I CA -0.630 60.605 61.300 -0.109 0.000 1.119 185 I CB 1.464 39.390 38.000 -0.123 0.000 1.289 185 I HN 0.603 nan 8.210 nan 0.000 0.438 186 D N 5.011 125.354 120.400 -0.095 0.000 2.338 186 D HA 0.321 4.962 4.640 0.001 0.000 0.255 186 D C 0.726 176.965 176.300 -0.103 0.000 1.237 186 D CA -0.016 53.929 54.000 -0.092 0.000 0.883 186 D CB 1.461 42.229 40.800 -0.052 0.000 1.087 186 D HN 0.657 nan 8.370 nan 0.000 0.485 187 A N 3.477 126.215 122.820 -0.136 0.000 2.178 187 A HA 0.242 4.563 4.320 0.001 0.000 0.211 187 A C 1.659 179.192 177.584 -0.085 0.000 1.157 187 A CA 0.645 52.609 52.037 -0.122 0.000 0.780 187 A CB 0.125 19.026 19.000 -0.164 0.000 0.828 187 A HN 0.553 nan 8.150 nan 0.000 0.476 188 A N -0.295 122.483 122.820 -0.071 0.000 2.291 188 A HA 0.278 4.599 4.320 0.001 0.000 0.220 188 A C 0.859 178.419 177.584 -0.040 0.000 1.262 188 A CA -0.129 51.878 52.037 -0.050 0.000 0.867 188 A CB -0.292 18.683 19.000 -0.041 0.000 0.888 188 A HN 0.668 nan 8.150 nan 0.000 0.487 189 Q N 0.027 119.802 119.800 -0.042 0.000 2.162 189 Q HA 0.454 4.795 4.340 0.001 0.000 0.197 189 Q C 0.442 176.423 176.000 -0.031 0.000 1.013 189 Q CA -0.294 55.489 55.803 -0.033 0.000 1.040 189 Q CB 0.623 29.341 28.738 -0.033 0.000 1.114 189 Q HN 0.479 nan 8.270 nan 0.000 0.547 190 S N -0.395 115.290 115.700 -0.026 0.000 2.603 190 S HA 0.146 4.616 4.470 0.001 0.000 0.268 190 S C 1.286 175.871 174.600 -0.025 0.000 1.317 190 S CA -0.682 57.504 58.200 -0.023 0.000 1.012 190 S CB 0.424 63.613 63.200 -0.019 0.000 0.926 190 S HN 0.540 nan 8.310 nan 0.000 0.539 191 I N 1.361 121.917 120.570 -0.023 0.000 2.185 191 I HA -0.197 3.974 4.170 0.001 0.000 0.246 191 I C 2.344 178.448 176.117 -0.021 0.000 1.088 191 I CA 1.761 63.047 61.300 -0.023 0.000 1.347 191 I CB -1.717 36.271 38.000 -0.020 0.000 1.041 191 I HN 0.730 nan 8.210 nan 0.000 0.415 192 E N 0.465 120.654 120.200 -0.018 0.000 2.110 192 E HA -0.205 4.146 4.350 0.001 0.000 0.193 192 E C 2.219 178.809 176.600 -0.016 0.000 0.988 192 E CA 1.019 57.410 56.400 -0.015 0.000 0.804 192 E CB -0.215 29.477 29.700 -0.013 0.000 0.745 192 E HN 0.591 nan 8.360 nan 0.000 0.458 193 Q N -0.304 119.485 119.800 -0.019 0.000 2.163 193 Q HA 0.019 4.359 4.340 0.001 0.000 0.198 193 Q C 2.201 178.186 176.000 -0.025 0.000 0.954 193 Q CA 0.802 56.593 55.803 -0.020 0.000 0.851 193 Q CB 0.185 28.912 28.738 -0.020 0.000 0.928 193 Q HN 0.127 nan 8.270 nan 0.000 0.459 194 V N 0.805 120.700 119.914 -0.031 0.000 2.358 194 V HA -0.246 3.875 4.120 0.001 0.000 0.246 194 V C 2.142 178.216 176.094 -0.034 0.000 1.047 194 V CA 2.167 64.443 62.300 -0.040 0.000 1.035 194 V CB -0.727 31.067 31.823 -0.049 0.000 0.658 194 V HN 0.413 nan 8.190 nan 0.000 0.452 195 T N 0.403 114.941 114.554 -0.027 0.000 2.720 195 T HA -0.198 4.153 4.350 0.001 0.000 0.268 195 T C 2.023 176.713 174.700 -0.017 0.000 1.037 195 T CA 1.730 63.817 62.100 -0.022 0.000 1.144 195 T CB -0.394 68.463 68.868 -0.018 0.000 0.864 195 T HN 0.581 nan 8.240 nan 0.000 0.444 196 A N 1.769 124.580 122.820 -0.015 0.000 1.898 196 A HA -0.108 4.213 4.320 0.001 0.000 0.216 196 A C 2.087 179.666 177.584 -0.007 0.000 1.181 196 A CA 1.597 53.629 52.037 -0.009 0.000 0.620 196 A CB -0.523 18.472 19.000 -0.008 0.000 0.819 196 A HN 0.341 nan 8.150 nan 0.000 0.442 197 D N -0.029 120.363 120.400 -0.013 0.000 2.178 197 D HA -0.063 4.578 4.640 0.001 0.000 0.202 197 D C 1.811 178.104 176.300 -0.012 0.000 0.974 197 D CA 0.914 54.907 54.000 -0.012 0.000 0.841 197 D CB -0.257 40.530 40.800 -0.022 0.000 0.953 197 D HN 0.533 nan 8.370 nan 0.000 0.478 198 I N 0.305 120.864 120.570 -0.019 0.000 2.233 198 I HA -0.154 4.017 4.170 0.001 0.000 0.243 198 I C 2.574 178.690 176.117 -0.002 0.000 1.093 198 I CA 0.628 61.916 61.300 -0.020 0.000 1.380 198 I CB -0.107 37.875 38.000 -0.030 0.000 1.067 198 I HN -0.122 nan 8.210 nan 0.000 0.413 199 R N 1.073 121.573 120.500 -0.000 0.000 2.120 199 R HA -0.195 4.146 4.340 0.001 0.000 0.234 199 R C 2.461 178.774 176.300 0.022 0.000 1.123 199 R CA 1.476 57.581 56.100 0.008 0.000 0.975 199 R CB -0.112 30.189 30.300 0.001 0.000 0.866 199 R HN 0.242 nan 8.270 nan 0.000 0.446 200 R N -0.372 120.140 120.500 0.020 0.000 2.075 200 R HA 0.022 4.363 4.340 0.001 0.000 0.226 200 R C 1.977 178.306 176.300 0.049 0.000 1.114 200 R CA 1.208 57.326 56.100 0.029 0.000 0.972 200 R CB -0.179 30.133 30.300 0.020 0.000 0.869 200 R HN 0.227 nan 8.270 nan 0.000 0.437 201 A N 0.909 123.755 122.820 0.044 0.000 2.015 201 A HA -0.085 4.236 4.320 0.001 0.000 0.219 201 A C 1.910 179.565 177.584 0.119 0.000 1.163 201 A CA 0.864 52.940 52.037 0.066 0.000 0.646 201 A CB -0.334 18.685 19.000 0.031 0.000 0.806 201 A HN 0.381 nan 8.150 nan 0.000 0.448 202 L N -0.980 120.305 121.223 0.102 0.000 2.127 202 L HA -0.006 4.334 4.340 0.001 0.000 0.203 202 L C 2.354 179.353 176.870 0.215 0.000 1.080 202 L CA 2.307 57.249 54.840 0.169 0.000 0.768 202 L CB -0.720 41.397 42.059 0.097 0.000 0.924 202 L HN 0.387 nan 8.230 nan 0.000 0.444 203 Q N -0.008 119.867 119.800 0.124 0.000 2.061 203 Q HA -0.256 4.085 4.340 0.001 0.000 0.204 203 Q C 2.034 178.098 176.000 0.106 0.000 0.984 203 Q CA 2.211 58.070 55.803 0.094 0.000 0.846 203 Q CB -0.653 28.116 28.738 0.051 0.000 0.902 203 Q HN 0.628 nan 8.270 nan 0.000 0.421 204 D N -1.062 119.405 120.400 0.112 0.000 2.127 204 D HA -0.220 4.421 4.640 0.001 0.000 0.190 204 D C 1.609 177.995 176.300 0.143 0.000 1.000 204 D CA 1.672 55.737 54.000 0.108 0.000 0.839 204 D CB -0.529 40.338 40.800 0.112 0.000 0.955 204 D HN 0.474 nan 8.370 nan 0.000 0.446 205 W N 1.180 122.500 121.300 0.033 0.000 2.358 205 W HA -0.128 4.533 4.660 0.002 0.000 0.303 205 W C 2.416 178.974 176.519 0.064 0.000 1.208 205 W CA 1.242 58.614 57.345 0.045 0.000 1.274 205 W CB -0.560 28.930 29.460 0.050 0.000 1.138 205 W HN 0.013 nan 8.180 nan 0.000 0.515 206 L N 0.009 121.324 121.223 0.153 0.000 1.989 206 L HA -0.297 4.044 4.340 0.001 0.000 0.211 206 L C 2.617 179.419 176.870 -0.114 0.000 1.071 206 L CA 1.936 56.772 54.840 -0.007 0.000 0.749 206 L CB -1.231 40.906 42.059 0.129 0.000 0.890 206 L HN -0.179 nan 8.230 nan 0.000 0.431 207 S N -1.248 114.424 115.700 -0.047 0.000 2.440 207 S HA -0.192 4.278 4.470 0.001 0.000 0.238 207 S C 1.032 175.576 174.600 -0.092 0.000 1.010 207 S CA 0.641 58.810 58.200 -0.051 0.000 0.972 207 S CB -0.323 62.867 63.200 -0.017 0.000 0.774 207 S HN 0.388 nan 8.310 nan 0.000 0.501 208 Q N 0.000 119.711 119.800 -0.149 0.000 2.315 208 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 208 Q CA 0.000 55.703 55.803 -0.166 0.000 1.022 208 Q CB 0.000 28.618 28.738 -0.201 0.000 1.108 208 Q HN 0.000 nan 8.270 nan 0.000 0.481