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 2vxb_1_A DATA FIRST_RESID 18 DATA SEQUENCE LIFDDCVFAF SGPVHEDAYD RSALETVVQD HGGLVLDTGL RPLFNDPFKX DATA SEQUENCE XXXKLRHLKP QKRSKSWNQA FVVSDTFSRK VKYLEALAFN IPCVHPQFIK DATA SEQUENCE QCLKMNRVVD FSPYLLASGY SHRLDCTLSQ RIEPFDTTDS LYDRLLARKG DATA SEQUENCE PLFGKKILFI IPXXXXXXXX XXXXEQGQKA LAHVYHALAL GADVEIRPNV DATA SEQUENCE AHLEcDLILT MDGNIVDETN cPVVDPEWIV ECLISQSDIS T 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.880 176.870 0.016 0.000 1.165 18 L CA 0.000 54.863 54.840 0.038 0.000 0.813 18 L CB 0.000 42.103 42.059 0.074 0.000 0.961 19 I N 1.547 122.066 120.570 -0.085 0.000 2.151 19 I HA -0.269 3.904 4.170 0.005 0.000 0.243 19 I C 1.204 177.212 176.117 -0.180 0.000 1.080 19 I CA 2.153 63.290 61.300 -0.270 0.000 1.339 19 I CB -0.123 37.483 38.000 -0.656 0.000 1.039 19 I HN 0.505 nan 8.210 nan 0.000 0.409 20 F N 0.596 120.650 119.950 0.174 0.000 2.660 20 F HA 0.008 4.538 4.527 0.006 0.000 0.302 20 F C 1.752 177.723 175.800 0.284 0.000 1.103 20 F CA -0.200 57.958 58.000 0.263 0.000 1.340 20 F CB -0.318 38.860 39.000 0.297 0.000 1.048 20 F HN 0.104 nan 8.300 nan 0.000 0.551 21 D N 0.924 121.522 120.400 0.331 0.000 2.203 21 D HA -0.250 4.393 4.640 0.005 0.000 0.199 21 D C 1.206 177.723 176.300 0.360 0.000 0.997 21 D CA 1.809 55.980 54.000 0.284 0.000 0.863 21 D CB -0.056 40.833 40.800 0.147 0.000 0.928 21 D HN 0.140 nan 8.370 nan 0.000 0.458 22 D N -0.880 119.733 120.400 0.355 0.000 2.424 22 D HA 0.135 4.778 4.640 0.005 0.000 0.220 22 D C -0.447 176.199 176.300 0.576 0.000 1.150 22 D CA -0.137 54.108 54.000 0.408 0.000 0.831 22 D CB 0.100 40.997 40.800 0.162 0.000 0.981 22 D HN 0.214 nan 8.370 nan 0.000 0.500 23 C N 0.965 120.575 119.300 0.516 0.000 2.355 23 C HA 0.568 5.031 4.460 0.005 0.000 0.332 23 C C 0.525 175.545 174.990 0.049 0.000 1.255 23 C CA -0.890 58.290 59.018 0.270 0.000 1.792 23 C CB 1.701 29.744 27.740 0.505 0.000 2.300 23 C HN -0.058 nan 8.230 nan 0.000 0.515 24 V N 3.014 122.754 119.914 -0.291 0.000 2.427 24 V HA 0.526 4.649 4.120 0.005 0.000 0.286 24 V C -0.592 175.335 176.094 -0.278 0.000 1.034 24 V CA -0.166 61.920 62.300 -0.358 0.000 0.893 24 V CB 0.979 32.482 31.823 -0.534 0.000 0.982 24 V HN 0.703 nan 8.190 nan 0.000 0.452 25 F N 2.448 122.332 119.950 -0.110 0.000 2.520 25 F HA 0.794 5.324 4.527 0.004 0.000 0.322 25 F C 0.413 176.161 175.800 -0.088 0.000 1.103 25 F CA -0.454 57.482 58.000 -0.108 0.000 0.926 25 F CB 1.977 40.883 39.000 -0.156 0.000 1.154 25 F HN 0.581 nan 8.300 nan 0.000 0.453 26 A N 2.921 125.747 122.820 0.010 0.000 2.330 26 A HA 0.870 5.193 4.320 0.005 0.000 0.329 26 A C -1.681 175.876 177.584 -0.046 0.000 1.135 26 A CA -0.453 51.630 52.037 0.077 0.000 0.817 26 A CB 0.734 19.770 19.000 0.060 0.000 1.269 26 A HN 0.567 nan 8.150 nan 0.000 0.469 27 F N 0.415 120.445 119.950 0.134 0.000 2.507 27 F HA 0.614 5.143 4.527 0.004 0.000 0.325 27 F C 0.639 176.536 175.800 0.161 0.000 1.116 27 F CA -0.114 57.985 58.000 0.166 0.000 0.930 27 F CB 2.489 41.594 39.000 0.174 0.000 1.146 27 F HN 0.496 nan 8.300 nan 0.000 0.447 28 S N 1.662 117.567 115.700 0.340 0.000 2.568 28 S HA 0.819 5.292 4.470 0.005 0.000 0.302 28 S C 0.159 174.934 174.600 0.292 0.000 1.082 28 S CA 0.305 58.666 58.200 0.268 0.000 1.009 28 S CB 1.291 64.639 63.200 0.246 0.000 1.069 28 S HN 1.340 nan 8.310 nan 0.000 0.500 29 G N 3.951 112.854 108.800 0.172 0.000 2.539 29 G HA2 -0.181 3.782 3.960 0.005 0.000 0.256 29 G HA3 -0.181 3.782 3.960 0.005 0.000 0.256 29 G C -2.852 172.059 174.900 0.018 0.000 1.233 29 G CA -0.408 44.755 45.100 0.106 0.000 0.936 29 G HN 0.729 nan 8.290 nan 0.000 0.571 30 P HA 0.390 nan 4.420 nan 0.000 0.271 30 P C 1.120 178.417 177.300 -0.005 0.000 1.233 30 P CA 0.082 63.202 63.100 0.033 0.000 0.789 30 P CB 0.636 32.278 31.700 -0.096 0.000 0.951 31 V N -0.358 119.534 119.914 -0.038 0.000 2.535 31 V HA -0.042 4.081 4.120 0.005 0.000 0.246 31 V C 0.865 176.726 176.094 -0.387 0.000 1.045 31 V CA 1.462 63.612 62.300 -0.250 0.000 1.058 31 V CB -0.978 30.608 31.823 -0.395 0.000 0.689 31 V HN 0.543 nan 8.190 nan 0.000 0.461 32 H N 0.538 119.605 119.070 -0.005 0.000 2.457 32 H HA 0.385 4.944 4.556 0.005 0.000 0.335 32 H C -0.158 175.164 175.328 -0.010 0.000 1.115 32 H CA -0.922 55.119 56.048 -0.011 0.000 1.219 32 H CB 1.138 30.896 29.762 -0.005 0.000 1.471 32 H HN 0.142 nan 8.280 nan 0.000 0.491 33 E N 2.544 122.801 120.200 0.095 0.000 2.729 33 E HA -0.118 4.235 4.350 0.005 0.000 0.246 33 E C 0.064 176.684 176.600 0.033 0.000 0.984 33 E CA 0.717 57.137 56.400 0.034 0.000 0.951 33 E CB -0.133 29.581 29.700 0.023 0.000 0.914 33 E HN 0.607 nan 8.360 nan 0.000 0.509 34 D N 1.685 122.080 120.400 -0.009 0.000 3.076 34 D HA -0.261 4.382 4.640 0.005 0.000 0.218 34 D C 0.903 177.223 176.300 0.033 0.000 1.156 34 D CA 0.961 54.952 54.000 -0.016 0.000 0.921 34 D CB -1.230 39.568 40.800 -0.003 0.000 1.113 34 D HN 0.553 nan 8.370 nan 0.000 0.418 35 A N -0.386 122.484 122.820 0.083 0.000 1.940 35 A HA 0.048 4.371 4.320 0.005 0.000 0.219 35 A C 0.926 178.661 177.584 0.253 0.000 1.176 35 A CA 1.986 54.132 52.037 0.181 0.000 0.631 35 A CB -0.276 18.881 19.000 0.261 0.000 0.814 35 A HN 0.599 nan 8.150 nan 0.000 0.446 36 Y N -4.073 116.243 120.300 0.027 0.000 2.670 36 Y HA 0.643 5.196 4.550 0.005 0.000 0.334 36 Y C -1.301 174.601 175.900 0.004 0.000 1.185 36 Y CA -2.123 55.985 58.100 0.014 0.000 1.053 36 Y CB 0.471 38.928 38.460 -0.005 0.000 1.298 36 Y HN -0.091 nan 8.280 nan 0.000 0.459 37 D N 2.017 122.446 120.400 0.048 0.000 2.522 37 D HA 0.187 4.830 4.640 0.005 0.000 0.218 37 D C 1.095 177.336 176.300 -0.099 0.000 1.149 37 D CA -0.001 53.953 54.000 -0.077 0.000 0.981 37 D CB 0.424 41.219 40.800 -0.008 0.000 1.041 37 D HN 0.784 nan 8.370 nan 0.000 0.518 38 R N 1.587 121.871 120.500 -0.361 0.000 2.103 38 R HA -0.234 4.109 4.340 0.005 0.000 0.234 38 R C 2.064 178.194 176.300 -0.283 0.000 1.132 38 R CA 2.347 58.281 56.100 -0.277 0.000 0.925 38 R CB -0.210 29.875 30.300 -0.358 0.000 0.842 38 R HN 0.409 nan 8.270 nan 0.000 0.430 39 S N 0.113 115.676 115.700 -0.230 0.000 2.374 39 S HA -0.208 4.265 4.470 0.005 0.000 0.227 39 S C 2.181 176.679 174.600 -0.170 0.000 1.037 39 S CA 1.388 59.470 58.200 -0.197 0.000 1.024 39 S CB -0.595 62.526 63.200 -0.132 0.000 0.861 39 S HN 0.538 nan 8.310 nan 0.000 0.456 40 A N 1.829 124.578 122.820 -0.118 0.000 1.902 40 A HA 0.138 4.461 4.320 0.005 0.000 0.217 40 A C 2.420 179.953 177.584 -0.085 0.000 1.181 40 A CA 1.493 53.486 52.037 -0.074 0.000 0.623 40 A CB -0.818 18.162 19.000 -0.033 0.000 0.818 40 A HN 0.574 nan 8.150 nan 0.000 0.443 41 L N -0.969 120.189 121.223 -0.107 0.000 2.056 41 L HA -0.171 4.172 4.340 0.005 0.000 0.207 41 L C 2.586 179.292 176.870 -0.274 0.000 1.078 41 L CA 1.499 56.276 54.840 -0.105 0.000 0.749 41 L CB -0.609 41.495 42.059 0.075 0.000 0.901 41 L HN 0.485 nan 8.230 nan 0.000 0.433 42 E N -0.504 119.362 120.200 -0.557 0.000 2.118 42 E HA -0.192 4.161 4.350 0.005 0.000 0.195 42 E C 2.056 178.532 176.600 -0.207 0.000 0.992 42 E CA 1.782 57.858 56.400 -0.541 0.000 0.804 42 E CB -0.050 29.329 29.700 -0.534 0.000 0.741 42 E HN 0.431 nan 8.360 nan 0.000 0.458 43 T N 0.505 114.970 114.554 -0.149 0.000 2.737 43 T HA -0.119 4.234 4.350 0.005 0.000 0.265 43 T C 2.001 176.699 174.700 -0.002 0.000 1.038 43 T CA 0.852 62.915 62.100 -0.062 0.000 1.144 43 T CB -0.256 68.582 68.868 -0.051 0.000 0.866 43 T HN 0.005 nan 8.240 nan 0.000 0.434 44 V N 1.273 121.196 119.914 0.014 0.000 2.407 44 V HA -0.131 3.992 4.120 0.005 0.000 0.248 44 V C 2.481 178.710 176.094 0.225 0.000 1.055 44 V CA 1.368 63.751 62.300 0.139 0.000 1.049 44 V CB -0.362 31.514 31.823 0.088 0.000 0.662 44 V HN 0.320 nan 8.190 nan 0.000 0.455 45 V N -0.450 119.477 119.914 0.022 0.000 2.358 45 V HA -0.299 3.824 4.120 0.005 0.000 0.246 45 V C 2.381 178.549 176.094 0.122 0.000 1.047 45 V CA 2.326 64.588 62.300 -0.063 0.000 1.035 45 V CB -0.652 30.879 31.823 -0.487 0.000 0.658 45 V HN 0.595 nan 8.190 nan 0.000 0.452 46 Q N -0.437 119.406 119.800 0.071 0.000 2.050 46 Q HA -0.223 4.120 4.340 0.005 0.000 0.202 46 Q C 2.067 178.122 176.000 0.092 0.000 0.980 46 Q CA 1.744 57.599 55.803 0.088 0.000 0.840 46 Q CB -0.260 28.504 28.738 0.042 0.000 0.898 46 Q HN 0.572 nan 8.270 nan 0.000 0.424 47 D N -0.207 120.230 120.400 0.063 0.000 2.221 47 D HA -0.134 4.509 4.640 0.005 0.000 0.204 47 D C 0.651 176.856 176.300 -0.159 0.000 0.982 47 D CA 1.299 55.270 54.000 -0.048 0.000 0.857 47 D CB -0.066 40.684 40.800 -0.082 0.000 0.934 47 D HN 0.378 nan 8.370 nan 0.000 0.475 48 H N -1.807 117.334 119.070 0.118 0.000 2.487 48 H HA 0.409 4.968 4.556 0.005 0.000 0.290 48 H C 1.367 176.808 175.328 0.188 0.000 1.081 48 H CA 0.389 56.513 56.048 0.126 0.000 1.116 48 H CB 0.747 30.581 29.762 0.120 0.000 1.560 48 H HN 0.124 nan 8.280 nan 0.000 0.548 49 G N -0.292 108.659 108.800 0.252 0.000 2.176 49 G HA2 -0.226 3.737 3.960 0.005 0.000 0.232 49 G HA3 -0.226 3.737 3.960 0.005 0.000 0.232 49 G C 0.784 175.890 174.900 0.344 0.000 0.986 49 G CA -0.160 45.089 45.100 0.249 0.000 0.643 49 G HN 0.703 nan 8.290 nan 0.000 0.522 50 G N -0.262 108.774 108.800 0.393 0.000 2.444 50 G HA2 0.635 4.598 3.960 0.005 0.000 0.268 50 G HA3 0.635 4.598 3.960 0.005 0.000 0.268 50 G C -0.080 174.974 174.900 0.258 0.000 1.203 50 G CA -0.063 45.271 45.100 0.390 0.000 0.835 50 G HN 1.057 nan 8.290 nan 0.000 0.543 51 L N 2.618 123.957 121.223 0.194 0.000 2.305 51 L HA 0.549 4.892 4.340 0.005 0.000 0.281 51 L C -0.206 176.693 176.870 0.049 0.000 1.085 51 L CA -0.277 54.582 54.840 0.033 0.000 0.813 51 L CB 1.581 43.457 42.059 -0.306 0.000 1.157 51 L HN 0.218 nan 8.230 nan 0.000 0.436 52 V N 6.848 126.805 119.914 0.072 0.000 2.370 52 V HA 0.338 4.461 4.120 0.005 0.000 0.283 52 V C 0.081 176.216 176.094 0.068 0.000 1.023 52 V CA -0.547 61.831 62.300 0.131 0.000 0.857 52 V CB 1.293 33.211 31.823 0.157 0.000 0.985 52 V HN 0.590 nan 8.190 nan 0.000 0.443 53 L N 4.252 125.515 121.223 0.067 0.000 2.270 53 L HA 0.374 4.717 4.340 0.005 0.000 0.286 53 L C 0.991 177.912 176.870 0.084 0.000 1.059 53 L CA -0.458 54.404 54.840 0.037 0.000 0.839 53 L CB 0.829 42.884 42.059 -0.006 0.000 1.221 53 L HN 0.583 nan 8.230 nan 0.000 0.431 54 D N 0.899 121.342 120.400 0.071 0.000 2.123 54 D HA -0.162 4.481 4.640 0.005 0.000 0.196 54 D C 1.986 178.329 176.300 0.071 0.000 0.992 54 D CA 2.034 56.079 54.000 0.075 0.000 0.833 54 D CB 0.241 41.067 40.800 0.044 0.000 0.954 54 D HN 0.614 nan 8.370 nan 0.000 0.455 55 T N -2.813 111.772 114.554 0.052 0.000 3.129 55 T HA 0.418 4.771 4.350 0.005 0.000 0.251 55 T C 1.085 175.818 174.700 0.054 0.000 1.117 55 T CA 0.523 62.649 62.100 0.042 0.000 1.034 55 T CB 0.570 69.453 68.868 0.024 0.000 0.968 55 T HN 0.300 nan 8.240 nan 0.000 0.526 56 G N 0.990 109.833 108.800 0.071 0.000 2.428 56 G HA2 -0.027 3.936 3.960 0.005 0.000 0.202 56 G HA3 -0.027 3.936 3.960 0.005 0.000 0.202 56 G C -0.284 174.670 174.900 0.090 0.000 1.247 56 G CA -0.358 44.794 45.100 0.087 0.000 1.020 56 G HN 0.179 nan 8.290 nan 0.000 0.529 57 L N 1.033 122.347 121.223 0.153 0.000 2.567 57 L HA 0.315 4.658 4.340 0.005 0.000 0.225 57 L C 2.894 179.891 176.870 0.212 0.000 1.119 57 L CA 1.031 55.973 54.840 0.170 0.000 0.871 57 L CB -0.663 41.558 42.059 0.270 0.000 1.036 57 L HN 0.589 nan 8.230 nan 0.000 0.459 58 R N 0.352 120.997 120.500 0.240 0.000 2.103 58 R HA -0.185 4.158 4.340 0.005 0.000 0.242 58 R C -0.514 175.918 176.300 0.219 0.000 1.142 58 R CA 1.564 57.817 56.100 0.256 0.000 0.960 58 R CB -1.527 28.812 30.300 0.066 0.000 0.858 58 R HN 0.322 nan 8.270 nan 0.000 0.439 59 P HA -0.114 nan 4.420 nan 0.000 0.229 59 P C 0.798 178.131 177.300 0.055 0.000 1.150 59 P CA 1.087 64.234 63.100 0.078 0.000 0.765 59 P CB -0.030 31.688 31.700 0.031 0.000 0.783 60 L N -3.399 117.849 121.223 0.042 0.000 2.554 60 L HA 0.090 4.433 4.340 0.005 0.000 0.226 60 L C 0.666 177.344 176.870 -0.320 0.000 1.137 60 L CA 0.374 55.124 54.840 -0.150 0.000 0.863 60 L CB -0.179 41.706 42.059 -0.290 0.000 0.985 60 L HN -0.052 nan 8.230 nan 0.000 0.451 61 F N -1.255 118.670 119.950 -0.041 0.000 2.631 61 F HA 0.370 4.901 4.527 0.006 0.000 0.328 61 F C 0.904 176.746 175.800 0.071 0.000 1.067 61 F CA -0.818 57.183 58.000 0.001 0.000 0.969 61 F CB 0.503 39.495 39.000 -0.012 0.000 1.332 61 F HN -0.170 nan 8.300 nan 0.000 0.490 62 N N -0.469 118.403 118.700 0.287 0.000 2.288 62 N HA 0.137 4.880 4.740 0.005 0.000 0.237 62 N C -0.883 174.763 175.510 0.226 0.000 1.311 62 N CA -0.286 52.886 53.050 0.204 0.000 0.909 62 N CB 0.144 38.729 38.487 0.164 0.000 1.167 62 N HN 0.636 nan 8.380 nan 0.000 0.476 63 D N -0.309 120.191 120.400 0.166 0.000 2.428 63 D HA 0.327 4.970 4.640 0.005 0.000 0.221 63 D C -1.567 174.812 176.300 0.132 0.000 1.123 63 D CA -1.906 52.191 54.000 0.161 0.000 0.869 63 D CB 1.249 42.113 40.800 0.108 0.000 1.032 63 D HN 0.314 nan 8.370 nan 0.000 0.506 64 P HA -0.012 nan 4.420 nan 0.000 0.217 64 P C 1.020 178.358 177.300 0.064 0.000 1.151 64 P CA 0.558 63.711 63.100 0.089 0.000 0.828 64 P CB -0.049 31.688 31.700 0.062 0.000 0.788 65 F N -0.418 119.576 119.950 0.073 0.000 2.727 65 F HA 0.530 5.060 4.527 0.005 0.000 0.349 65 F C 1.134 176.956 175.800 0.036 0.000 1.172 65 F CA -0.315 57.709 58.000 0.041 0.000 1.355 65 F CB -2.044 36.975 39.000 0.032 0.000 1.546 65 F HN 0.039 nan 8.300 nan 0.000 0.596 72 L N 1.260 122.469 121.223 -0.023 0.000 2.452 72 L HA 0.783 5.126 4.340 0.005 0.000 0.267 72 L C 1.159 177.989 176.870 -0.066 0.000 1.188 72 L CA 0.562 55.384 54.840 -0.029 0.000 0.821 72 L CB 0.964 43.021 42.059 -0.003 0.000 1.102 72 L HN 0.874 nan 8.230 nan 0.000 0.470 73 R N 2.773 123.216 120.500 -0.095 0.000 2.668 73 R HA 0.296 4.639 4.340 0.005 0.000 0.268 73 R C 0.338 176.555 176.300 -0.139 0.000 1.232 73 R CA 0.553 56.515 56.100 -0.231 0.000 1.166 73 R CB -0.941 29.172 30.300 -0.313 0.000 1.179 73 R HN 0.935 nan 8.270 nan 0.000 0.606 74 H N -0.653 118.424 119.070 0.013 0.000 2.935 74 H HA 0.115 4.674 4.556 0.005 0.000 0.376 74 H C -0.351 175.000 175.328 0.038 0.000 1.307 74 H CA -0.754 55.309 56.048 0.025 0.000 1.442 74 H CB 0.061 29.876 29.762 0.089 0.000 1.427 74 H HN 0.257 nan 8.280 nan 0.000 0.615 75 L N 0.730 122.062 121.223 0.182 0.000 2.426 75 L HA 0.268 4.611 4.340 0.005 0.000 0.271 75 L C 0.747 177.782 176.870 0.275 0.000 1.169 75 L CA 0.263 55.199 54.840 0.160 0.000 0.836 75 L CB 0.358 42.402 42.059 -0.025 0.000 1.112 75 L HN 0.843 nan 8.230 nan 0.000 0.465 76 K N 3.843 124.415 120.400 0.286 0.000 2.259 76 K HA 0.780 5.103 4.320 0.005 0.000 0.252 76 K C -2.736 173.949 176.600 0.142 0.000 0.936 76 K CA -1.747 54.655 56.287 0.192 0.000 0.810 76 K CB 0.769 33.351 32.500 0.136 0.000 1.143 76 K HN 0.463 nan 8.250 nan 0.000 0.427 77 P HA 0.110 nan 4.420 nan 0.000 0.272 77 P C -0.598 176.705 177.300 0.004 0.000 1.223 77 P CA -0.295 62.547 63.100 -0.430 0.000 0.784 77 P CB 0.569 31.940 31.700 -0.548 0.000 0.923 78 Q N 1.347 121.134 119.800 -0.022 0.000 2.227 78 Q HA 0.143 4.486 4.340 0.005 0.000 0.245 78 Q C 0.997 177.047 176.000 0.083 0.000 0.926 78 Q CA -0.629 55.218 55.803 0.074 0.000 0.895 78 Q CB 0.860 29.619 28.738 0.036 0.000 1.230 78 Q HN 0.218 nan 8.270 nan 0.000 0.450 79 K N 1.224 121.610 120.400 -0.023 0.000 2.218 79 K HA -0.213 4.110 4.320 0.005 0.000 0.205 79 K C 1.823 178.367 176.600 -0.095 0.000 1.046 79 K CA 1.339 57.514 56.287 -0.186 0.000 0.933 79 K CB -0.129 32.275 32.500 -0.161 0.000 0.728 79 K HN 0.469 nan 8.250 nan 0.000 0.454 80 R N 0.389 120.895 120.500 0.010 0.000 2.096 80 R HA -0.161 4.182 4.340 0.005 0.000 0.240 80 R C 1.827 178.236 176.300 0.181 0.000 1.139 80 R CA 2.155 58.317 56.100 0.103 0.000 0.952 80 R CB -0.443 29.947 30.300 0.150 0.000 0.854 80 R HN 0.319 nan 8.270 nan 0.000 0.436 81 S N -0.065 115.721 115.700 0.143 0.000 2.537 81 S HA -0.080 4.393 4.470 0.005 0.000 0.240 81 S C 1.253 175.951 174.600 0.165 0.000 0.981 81 S CA 0.962 59.270 58.200 0.180 0.000 0.948 81 S CB -0.121 63.095 63.200 0.027 0.000 0.759 81 S HN 0.421 nan 8.310 nan 0.000 0.531 82 K N 1.236 121.667 120.400 0.052 0.000 2.439 82 K HA 0.137 4.460 4.320 0.005 0.000 0.197 82 K C 1.452 178.005 176.600 -0.078 0.000 1.041 82 K CA 0.933 57.207 56.287 -0.022 0.000 0.970 82 K CB -0.094 32.301 32.500 -0.175 0.000 0.773 82 K HN 0.371 nan 8.250 nan 0.000 0.479 83 S N -0.168 115.453 115.700 -0.131 0.000 2.593 83 S HA 0.061 4.534 4.470 0.005 0.000 0.217 83 S C -0.097 174.109 174.600 -0.657 0.000 0.966 83 S CA 0.059 57.973 58.200 -0.475 0.000 0.914 83 S CB 0.111 62.822 63.200 -0.815 0.000 0.776 83 S HN 0.271 nan 8.310 nan 0.000 0.523 84 W N 1.906 123.182 121.300 -0.040 0.000 2.962 84 W HA 0.354 5.018 4.660 0.006 0.000 0.341 84 W C -0.043 176.424 176.519 -0.087 0.000 1.155 84 W CA -0.763 56.548 57.345 -0.056 0.000 1.165 84 W CB 1.282 30.702 29.460 -0.067 0.000 1.435 84 W HN 0.196 nan 8.180 nan 0.000 0.546 85 N N -0.371 118.388 118.700 0.098 0.000 2.143 85 N HA 0.047 4.790 4.740 0.005 0.000 0.222 85 N C -0.352 174.961 175.510 -0.328 0.000 1.264 85 N CA 0.082 53.103 53.050 -0.048 0.000 0.897 85 N CB 0.861 39.335 38.487 -0.022 0.000 1.092 85 N HN 0.396 nan 8.380 nan 0.000 0.516 86 Q N -0.214 119.327 119.800 -0.432 0.000 2.389 86 Q HA 0.790 5.133 4.340 0.005 0.000 0.277 86 Q C -1.676 173.796 176.000 -0.879 0.000 1.082 86 Q CA -1.034 54.116 55.803 -1.088 0.000 0.810 86 Q CB 2.866 31.077 28.738 -0.878 0.000 1.374 86 Q HN 0.262 nan 8.270 nan 0.000 0.422 87 A N 1.710 123.814 122.820 -1.195 0.000 2.539 87 A HA 0.928 5.251 4.320 0.005 0.000 0.296 87 A C -1.759 175.043 177.584 -1.303 0.000 1.073 87 A CA -0.454 51.035 52.037 -0.913 0.000 0.700 87 A CB 1.236 19.977 19.000 -0.431 0.000 1.296 87 A HN 0.543 nan 8.150 nan 0.000 0.405 88 F N -0.122 119.521 119.950 -0.511 0.000 2.619 88 F HA 0.554 5.084 4.527 0.004 0.000 0.308 88 F C -0.324 175.258 175.800 -0.363 0.000 1.097 88 F CA -0.818 56.895 58.000 -0.479 0.000 0.953 88 F CB 2.289 40.909 39.000 -0.634 0.000 1.287 88 F HN 0.341 nan 8.300 nan 0.000 0.446 89 V N 3.253 123.106 119.914 -0.103 0.000 2.398 89 V HA 0.522 4.645 4.120 0.005 0.000 0.286 89 V C -0.555 175.470 176.094 -0.116 0.000 1.026 89 V CA -0.767 61.461 62.300 -0.119 0.000 0.868 89 V CB 1.773 33.514 31.823 -0.138 0.000 0.982 89 V HN 0.559 nan 8.190 nan 0.000 0.443 90 V N 4.491 124.286 119.914 -0.199 0.000 2.472 90 V HA 0.722 4.845 4.120 0.005 0.000 0.290 90 V C 0.114 176.160 176.094 -0.080 0.000 1.037 90 V CA 0.153 62.321 62.300 -0.220 0.000 0.908 90 V CB 1.796 33.309 31.823 -0.517 0.000 0.985 90 V HN 0.918 nan 8.190 nan 0.000 0.454 91 S N 1.559 117.211 115.700 -0.080 0.000 2.543 91 S HA 0.257 4.730 4.470 0.005 0.000 0.274 91 S C 0.452 175.003 174.600 -0.081 0.000 1.149 91 S CA -0.338 57.884 58.200 0.036 0.000 0.866 91 S CB 1.727 65.088 63.200 0.268 0.000 1.111 91 S HN 0.933 nan 8.310 nan 0.000 0.457 92 D N 1.804 122.198 120.400 -0.011 0.000 2.178 92 D HA 0.022 4.665 4.640 0.005 0.000 0.202 92 D C 0.830 177.216 176.300 0.143 0.000 0.974 92 D CA 1.050 55.048 54.000 -0.004 0.000 0.841 92 D CB 0.044 40.968 40.800 0.206 0.000 0.953 92 D HN 0.404 nan 8.370 nan 0.000 0.478 93 T N -1.451 113.161 114.554 0.097 0.000 2.739 93 T HA 0.408 4.761 4.350 0.005 0.000 0.303 93 T C -1.271 173.392 174.700 -0.062 0.000 1.389 93 T CA -1.049 61.081 62.100 0.050 0.000 1.001 93 T CB 0.505 69.334 68.868 -0.067 0.000 1.436 93 T HN 0.049 nan 8.240 nan 0.000 0.500 94 F N 1.898 121.804 119.950 -0.072 0.000 2.535 94 F HA 0.660 5.190 4.527 0.004 0.000 0.332 94 F C 0.436 175.884 175.800 -0.587 0.000 1.208 94 F CA 0.038 57.734 58.000 -0.506 0.000 1.330 94 F CB 0.080 38.937 39.000 -0.238 0.000 1.167 94 F HN 0.675 nan 8.300 nan 0.000 0.597 95 S N 1.079 116.363 115.700 -0.694 0.000 2.683 95 S HA 0.501 4.974 4.470 0.005 0.000 0.269 95 S C -0.513 173.974 174.600 -0.189 0.000 1.165 95 S CA -1.280 56.734 58.200 -0.309 0.000 0.840 95 S CB 1.562 64.594 63.200 -0.281 0.000 1.169 95 S HN 0.769 nan 8.310 nan 0.000 0.490 96 R N 0.340 120.822 120.500 -0.029 0.000 2.552 96 R HA 0.325 4.668 4.340 0.005 0.000 0.314 96 R C -0.311 176.025 176.300 0.061 0.000 1.041 96 R CA -0.301 55.827 56.100 0.047 0.000 1.076 96 R CB 0.170 30.521 30.300 0.086 0.000 1.290 96 R HN 0.458 nan 8.270 nan 0.000 0.563 97 K N 0.292 120.723 120.400 0.051 0.000 2.414 97 K HA -0.018 4.305 4.320 0.005 0.000 0.272 97 K C 1.216 177.886 176.600 0.116 0.000 0.993 97 K CA -0.233 56.101 56.287 0.079 0.000 0.964 97 K CB 1.105 33.654 32.500 0.081 0.000 0.925 97 K HN -0.126 nan 8.250 nan 0.000 0.487 98 V N 3.391 123.361 119.914 0.093 0.000 2.380 98 V HA -0.297 3.826 4.120 0.005 0.000 0.251 98 V C 1.954 178.112 176.094 0.107 0.000 1.063 98 V CA 1.894 64.254 62.300 0.100 0.000 1.055 98 V CB -0.341 31.521 31.823 0.065 0.000 0.657 98 V HN 0.711 nan 8.190 nan 0.000 0.455 99 K N -1.645 118.823 120.400 0.114 0.000 2.097 99 K HA -0.194 4.128 4.320 0.005 0.000 0.205 99 K C 2.114 178.776 176.600 0.103 0.000 1.050 99 K CA 1.832 58.186 56.287 0.112 0.000 0.938 99 K CB -0.304 32.270 32.500 0.122 0.000 0.718 99 K HN 0.535 nan 8.250 nan 0.000 0.442 100 Y N 1.702 122.016 120.300 0.025 0.000 2.133 100 Y HA -0.189 4.364 4.550 0.005 0.000 0.287 100 Y C 1.914 177.784 175.900 -0.050 0.000 1.134 100 Y CA 1.374 59.480 58.100 0.010 0.000 1.133 100 Y CB -0.128 38.354 38.460 0.038 0.000 0.987 100 Y HN -0.065 nan 8.280 nan 0.000 0.502 101 L N -0.217 121.076 121.223 0.116 0.000 2.043 101 L HA -0.287 4.056 4.340 0.005 0.000 0.212 101 L C 2.288 178.993 176.870 -0.275 0.000 1.075 101 L CA 1.936 56.695 54.840 -0.136 0.000 0.752 101 L CB -0.732 41.142 42.059 -0.308 0.000 0.891 101 L HN 0.333 nan 8.230 nan 0.000 0.432 102 E N 0.123 120.231 120.200 -0.154 0.000 2.058 102 E HA -0.237 4.116 4.350 0.005 0.000 0.194 102 E C 2.306 178.721 176.600 -0.309 0.000 0.997 102 E CA 1.294 57.559 56.400 -0.225 0.000 0.801 102 E CB -0.188 29.533 29.700 0.034 0.000 0.746 102 E HN 0.507 nan 8.360 nan 0.000 0.450 103 A N 0.831 123.577 122.820 -0.123 0.000 1.940 103 A HA -0.187 4.136 4.320 0.005 0.000 0.219 103 A C 2.073 179.557 177.584 -0.167 0.000 1.176 103 A CA 1.085 53.068 52.037 -0.090 0.000 0.631 103 A CB -0.430 18.447 19.000 -0.206 0.000 0.814 103 A HN 0.118 nan 8.150 nan 0.000 0.446 104 L N -0.468 120.614 121.223 -0.235 0.000 2.017 104 L HA -0.105 4.237 4.340 0.005 0.000 0.208 104 L C 2.977 179.727 176.870 -0.201 0.000 1.073 104 L CA 1.896 56.619 54.840 -0.195 0.000 0.745 104 L CB -1.248 40.722 42.059 -0.149 0.000 0.894 104 L HN 0.407 nan 8.230 nan 0.000 0.432 105 A N -1.325 121.306 122.820 -0.314 0.000 1.933 105 A HA -0.197 4.126 4.320 0.005 0.000 0.218 105 A C 1.890 179.303 177.584 -0.285 0.000 1.175 105 A CA 1.604 53.425 52.037 -0.360 0.000 0.628 105 A CB -0.768 17.918 19.000 -0.523 0.000 0.814 105 A HN 0.370 nan 8.150 nan 0.000 0.444 106 F N -0.668 119.237 119.950 -0.075 0.000 2.797 106 F HA 0.203 4.733 4.527 0.005 0.000 0.302 106 F C 1.135 176.907 175.800 -0.047 0.000 1.130 106 F CA -0.114 57.860 58.000 -0.044 0.000 1.387 106 F CB -0.899 38.119 39.000 0.031 0.000 1.107 106 F HN 0.432 nan 8.300 nan 0.000 0.577 107 N N 0.894 119.618 118.700 0.041 0.000 2.754 107 N HA -0.198 4.545 4.740 0.005 0.000 0.248 107 N C -0.789 174.666 175.510 -0.091 0.000 1.093 107 N CA 0.029 53.051 53.050 -0.047 0.000 0.699 107 N CB -0.789 37.666 38.487 -0.053 0.000 1.016 107 N HN -0.021 nan 8.380 nan 0.000 0.552 108 I N 1.607 122.140 120.570 -0.060 0.000 2.353 108 I HA 0.376 4.549 4.170 0.005 0.000 0.293 108 I C -1.797 174.180 176.117 -0.233 0.000 0.992 108 I CA -1.558 59.658 61.300 -0.140 0.000 1.268 108 I CB 1.086 39.062 38.000 -0.041 0.000 1.387 108 I HN 0.038 nan 8.210 nan 0.000 0.478 109 P HA 0.133 nan 4.420 nan 0.000 0.267 109 P C -0.648 176.513 177.300 -0.233 0.000 1.205 109 P CA -0.216 62.680 63.100 -0.340 0.000 0.765 109 P CB 0.141 31.431 31.700 -0.684 0.000 0.828 110 C N 4.542 123.713 119.300 -0.215 0.000 2.325 110 C HA 0.490 4.953 4.460 0.005 0.000 0.347 110 C C 0.884 175.864 174.990 -0.016 0.000 1.263 110 C CA -0.342 58.556 59.018 -0.199 0.000 1.806 110 C CB -0.256 27.184 27.740 -0.500 0.000 2.405 110 C HN 0.474 nan 8.230 nan 0.000 0.537 111 V N 1.458 121.373 119.914 0.003 0.000 3.001 111 V HA 0.570 4.693 4.120 0.005 0.000 0.314 111 V C -0.184 175.980 176.094 0.116 0.000 1.099 111 V CA -0.608 61.733 62.300 0.069 0.000 0.989 111 V CB 1.465 33.227 31.823 -0.103 0.000 1.040 111 V HN 0.877 nan 8.190 nan 0.000 0.434 112 H N 2.940 122.085 119.070 0.125 0.000 2.629 112 H HA 0.360 4.919 4.556 0.005 0.000 0.357 112 H C -2.040 173.296 175.328 0.013 0.000 1.121 112 H CA -1.281 54.820 56.048 0.089 0.000 1.406 112 H CB 2.266 32.141 29.762 0.189 0.000 1.456 112 H HN 0.472 nan 8.280 nan 0.000 0.579 113 P HA -0.197 nan 4.420 nan 0.000 0.217 113 P C 1.369 178.647 177.300 -0.036 0.000 1.148 113 P CA 1.362 64.273 63.100 -0.316 0.000 0.834 113 P CB 0.226 31.581 31.700 -0.577 0.000 0.783 114 Q N -1.092 118.872 119.800 0.273 0.000 2.248 114 Q HA -0.204 4.139 4.340 0.005 0.000 0.208 114 Q C 1.768 177.610 176.000 -0.263 0.000 0.984 114 Q CA 1.305 57.196 55.803 0.147 0.000 0.875 114 Q CB -1.337 27.600 28.738 0.331 0.000 0.910 114 Q HN 0.186 nan 8.270 nan 0.000 0.433 115 F N -0.469 119.140 119.950 -0.568 0.000 2.095 115 F HA -0.228 4.302 4.527 0.005 0.000 0.298 115 F C 2.021 177.607 175.800 -0.356 0.000 1.104 115 F CA 1.619 59.139 58.000 -0.799 0.000 1.232 115 F CB -0.682 38.061 39.000 -0.427 0.000 0.987 115 F HN 0.057 nan 8.300 nan 0.000 0.475 116 I N 0.362 120.711 120.570 -0.368 0.000 2.226 116 I HA -0.268 3.905 4.170 0.005 0.000 0.245 116 I C 2.428 178.415 176.117 -0.217 0.000 1.100 116 I CA 1.742 62.838 61.300 -0.339 0.000 1.374 116 I CB -1.281 36.565 38.000 -0.257 0.000 1.057 116 I HN 0.226 nan 8.210 nan 0.000 0.413 117 K N -0.004 120.295 120.400 -0.168 0.000 2.097 117 K HA -0.251 4.072 4.320 0.005 0.000 0.206 117 K C 2.224 178.747 176.600 -0.127 0.000 1.049 117 K CA 1.526 57.747 56.287 -0.110 0.000 0.933 117 K CB -0.299 32.175 32.500 -0.044 0.000 0.717 117 K HN 0.370 nan 8.250 nan 0.000 0.442 118 Q N 0.754 120.448 119.800 -0.177 0.000 2.119 118 Q HA -0.126 4.217 4.340 0.005 0.000 0.201 118 Q C 1.910 177.821 176.000 -0.149 0.000 0.972 118 Q CA 1.696 57.428 55.803 -0.119 0.000 0.847 118 Q CB -0.371 28.316 28.738 -0.084 0.000 0.903 118 Q HN 0.323 nan 8.270 nan 0.000 0.433 119 C N -0.230 118.910 119.300 -0.267 0.000 2.413 119 C HA -0.117 4.346 4.460 0.005 0.000 0.276 119 C C 2.520 177.358 174.990 -0.253 0.000 1.236 119 C CA 0.789 59.647 59.018 -0.267 0.000 1.735 119 C CB -1.281 26.268 27.740 -0.318 0.000 2.031 119 C HN 0.563 nan 8.230 nan 0.000 0.474 120 L N 0.793 121.867 121.223 -0.249 0.000 2.013 120 L HA -0.203 4.140 4.340 0.005 0.000 0.212 120 L C 2.660 179.437 176.870 -0.154 0.000 1.073 120 L CA 1.481 56.166 54.840 -0.257 0.000 0.753 120 L CB -0.770 41.145 42.059 -0.239 0.000 0.890 120 L HN 0.302 nan 8.230 nan 0.000 0.432 121 K N -0.340 119.995 120.400 -0.107 0.000 2.103 121 K HA -0.107 4.216 4.320 0.005 0.000 0.207 121 K C 1.818 178.388 176.600 -0.051 0.000 1.048 121 K CA 1.323 57.575 56.287 -0.059 0.000 0.930 121 K CB -0.264 32.218 32.500 -0.031 0.000 0.716 121 K HN 0.334 nan 8.250 nan 0.000 0.444 122 M N -0.204 119.358 119.600 -0.063 0.000 2.441 122 M HA 0.058 4.541 4.480 0.005 0.000 0.244 122 M C -0.024 176.240 176.300 -0.060 0.000 1.122 122 M CA 0.118 55.393 55.300 -0.043 0.000 1.041 122 M CB -0.902 31.686 32.600 -0.020 0.000 1.438 122 M HN 0.122 nan 8.290 nan 0.000 0.484 123 N N 2.995 121.635 118.700 -0.100 0.000 2.735 123 N HA -0.201 4.542 4.740 0.005 0.000 0.248 123 N C -0.562 174.884 175.510 -0.106 0.000 1.083 123 N CA 0.891 53.877 53.050 -0.107 0.000 0.703 123 N CB -0.346 38.105 38.487 -0.059 0.000 1.005 123 N HN 0.709 nan 8.380 nan 0.000 0.550 124 R N -3.611 116.809 120.500 -0.133 0.000 2.741 124 R HA 0.506 4.849 4.340 0.005 0.000 0.276 124 R C -1.357 174.883 176.300 -0.100 0.000 1.028 124 R CA -1.026 55.018 56.100 -0.094 0.000 0.865 124 R CB 0.573 30.860 30.300 -0.022 0.000 1.268 124 R HN -0.127 nan 8.270 nan 0.000 0.475 125 V N 2.820 122.729 119.914 -0.008 0.000 2.356 125 V HA 0.158 4.281 4.120 0.005 0.000 0.258 125 V C 1.083 177.299 176.094 0.204 0.000 1.065 125 V CA -0.381 61.988 62.300 0.115 0.000 0.935 125 V CB 0.486 32.476 31.823 0.278 0.000 1.061 125 V HN 0.562 nan 8.190 nan 0.000 0.484 126 V N 2.037 122.067 119.914 0.194 0.000 3.489 126 V HA 0.406 4.529 4.120 0.005 0.000 0.297 126 V C 0.570 176.919 176.094 0.425 0.000 1.071 126 V CA -0.758 61.699 62.300 0.261 0.000 1.074 126 V CB 0.767 32.726 31.823 0.227 0.000 1.188 126 V HN 0.685 nan 8.190 nan 0.000 0.458 127 D N 0.745 121.320 120.400 0.292 0.000 2.434 127 D HA 0.034 4.677 4.640 0.005 0.000 0.252 127 D C 0.732 177.204 176.300 0.286 0.000 1.185 127 D CA 0.043 54.149 54.000 0.176 0.000 0.886 127 D CB 0.438 41.247 40.800 0.016 0.000 1.148 127 D HN 0.609 nan 8.370 nan 0.000 0.483 128 F N 1.829 121.953 119.950 0.289 0.000 2.502 128 F HA 0.016 4.547 4.527 0.005 0.000 0.298 128 F C 1.988 177.858 175.800 0.117 0.000 1.111 128 F CA -0.153 57.842 58.000 -0.009 0.000 1.445 128 F CB -0.700 38.059 39.000 -0.402 0.000 1.081 128 F HN 0.178 nan 8.300 nan 0.000 0.558 129 S N 1.834 117.261 115.700 -0.455 0.000 2.365 129 S HA -0.146 4.327 4.470 0.005 0.000 0.225 129 S C -0.365 174.166 174.600 -0.115 0.000 1.039 129 S CA 1.902 59.905 58.200 -0.329 0.000 1.033 129 S CB -1.394 61.571 63.200 -0.392 0.000 0.887 129 S HN 0.335 nan 8.310 nan 0.000 0.447 130 P HA -0.040 nan 4.420 nan 0.000 0.231 130 P C 0.014 177.000 177.300 -0.523 0.000 1.158 130 P CA 0.976 63.846 63.100 -0.383 0.000 0.763 130 P CB -0.121 31.245 31.700 -0.556 0.000 0.805 131 Y N -2.409 117.944 120.300 0.090 0.000 2.584 131 Y HA 0.284 4.837 4.550 0.005 0.000 0.254 131 Y C 0.720 176.699 175.900 0.131 0.000 1.177 131 Y CA -0.962 57.211 58.100 0.123 0.000 1.216 131 Y CB -0.117 38.457 38.460 0.190 0.000 1.172 131 Y HN -0.170 nan 8.280 nan 0.000 0.529 132 L N 2.321 123.665 121.223 0.202 0.000 2.385 132 L HA 0.245 4.588 4.340 0.005 0.000 0.281 132 L C -0.176 176.795 176.870 0.168 0.000 1.106 132 L CA -0.150 54.812 54.840 0.202 0.000 0.856 132 L CB -0.252 41.927 42.059 0.201 0.000 1.186 132 L HN 0.114 nan 8.230 nan 0.000 0.453 133 L N 4.549 125.895 121.223 0.205 0.000 2.476 133 L HA 0.292 4.635 4.340 0.005 0.000 0.264 133 L C 1.132 178.134 176.870 0.219 0.000 1.224 133 L CA -0.186 54.805 54.840 0.253 0.000 0.821 133 L CB 0.080 42.354 42.059 0.359 0.000 1.101 133 L HN 0.789 nan 8.230 nan 0.000 0.488 134 A N 0.929 123.893 122.820 0.239 0.000 2.492 134 A HA 0.156 4.479 4.320 0.005 0.000 0.236 134 A C 1.230 178.883 177.584 0.116 0.000 1.078 134 A CA 0.339 52.445 52.037 0.115 0.000 0.773 134 A CB 0.220 19.252 19.000 0.054 0.000 1.023 134 A HN 0.905 nan 8.150 nan 0.000 0.504 135 S N 0.942 116.627 115.700 -0.024 0.000 2.395 135 S HA 0.426 4.899 4.470 0.005 0.000 0.225 135 S C 0.958 175.518 174.600 -0.066 0.000 1.027 135 S CA 0.787 59.006 58.200 0.032 0.000 0.965 135 S CB -0.439 62.734 63.200 -0.046 0.000 0.812 135 S HN 2.430 nan 8.310 nan 0.000 0.482 136 G N -0.568 107.925 108.800 -0.511 0.000 2.337 136 G HA2 0.331 4.294 3.960 0.005 0.000 0.298 136 G HA3 0.331 4.294 3.960 0.005 0.000 0.298 136 G C -2.058 172.383 174.900 -0.765 0.000 1.335 136 G CA -0.886 43.741 45.100 -0.789 0.000 0.875 136 G HN 0.261 nan 8.290 nan 0.000 0.579 137 Y N 1.073 121.015 120.300 -0.597 0.000 2.326 137 Y HA 0.670 5.223 4.550 0.005 0.000 0.337 137 Y C 0.564 176.267 175.900 -0.329 0.000 1.023 137 Y CA -0.235 57.634 58.100 -0.386 0.000 1.143 137 Y CB 1.821 40.149 38.460 -0.220 0.000 1.183 137 Y HN 0.604 nan 8.280 nan 0.000 0.485 138 S N 5.573 120.792 115.700 -0.801 0.000 2.430 138 S HA 0.177 4.650 4.470 0.005 0.000 0.289 138 S C 0.647 174.901 174.600 -0.576 0.000 1.143 138 S CA -0.509 57.377 58.200 -0.523 0.000 1.067 138 S CB 0.098 63.059 63.200 -0.400 0.000 0.964 138 S HN 0.888 nan 8.310 nan 0.000 0.485 139 H N 4.410 123.455 119.070 -0.043 0.000 2.502 139 H HA 0.023 4.583 4.556 0.006 0.000 0.283 139 H C 2.201 177.535 175.328 0.010 0.000 1.015 139 H CA 0.926 57.039 56.048 0.109 0.000 1.298 139 H CB 0.146 30.003 29.762 0.158 0.000 1.411 139 H HN 0.643 nan 8.280 nan 0.000 0.556 140 R N 1.102 121.635 120.500 0.055 0.000 2.066 140 R HA -0.050 4.293 4.340 0.005 0.000 0.232 140 R C 1.800 178.076 176.300 -0.040 0.000 1.131 140 R CA 0.968 57.075 56.100 0.012 0.000 0.955 140 R CB -0.076 30.215 30.300 -0.014 0.000 0.851 140 R HN 0.220 nan 8.270 nan 0.000 0.432 141 L N 0.021 121.170 121.223 -0.123 0.000 2.529 141 L HA 0.114 4.457 4.340 0.005 0.000 0.223 141 L C -0.184 176.592 176.870 -0.157 0.000 1.113 141 L CA 0.189 54.948 54.840 -0.134 0.000 0.861 141 L CB 0.018 41.977 42.059 -0.166 0.000 1.012 141 L HN 0.253 nan 8.230 nan 0.000 0.461 142 D N 0.120 120.388 120.400 -0.220 0.000 2.699 142 D HA -0.172 4.471 4.640 0.005 0.000 0.239 142 D C -0.417 175.712 176.300 -0.285 0.000 1.136 142 D CA 0.953 54.856 54.000 -0.161 0.000 0.668 142 D CB -0.665 40.164 40.800 0.048 0.000 1.060 142 D HN 0.531 nan 8.370 nan 0.000 0.429 143 C N -3.010 115.847 119.300 -0.738 0.000 3.312 143 C HA 0.756 5.219 4.460 0.005 0.000 0.332 143 C C 0.007 174.635 174.990 -0.603 0.000 1.340 143 C CA -0.821 57.930 59.018 -0.445 0.000 1.265 143 C CB 1.695 29.307 27.740 -0.213 0.000 1.563 143 C HN 0.178 nan 8.230 nan 0.000 0.471 144 T N 2.387 116.801 114.554 -0.233 0.000 2.806 144 T HA 0.608 4.961 4.350 0.005 0.000 0.290 144 T C -0.101 174.473 174.700 -0.211 0.000 0.966 144 T CA -0.140 61.824 62.100 -0.227 0.000 1.060 144 T CB 0.664 69.500 68.868 -0.053 0.000 0.927 144 T HN 0.604 nan 8.240 nan 0.000 0.485 145 L N 1.353 122.422 121.223 -0.255 0.000 2.304 145 L HA 0.571 4.914 4.340 0.005 0.000 0.268 145 L C 0.530 177.316 176.870 -0.140 0.000 1.010 145 L CA -1.014 53.717 54.840 -0.181 0.000 0.813 145 L CB 1.692 43.637 42.059 -0.190 0.000 1.315 145 L HN 0.537 nan 8.230 nan 0.000 0.445 146 S N -0.216 115.428 115.700 -0.093 0.000 2.578 146 S HA 0.313 4.786 4.470 0.005 0.000 0.283 146 S C -0.469 174.102 174.600 -0.048 0.000 1.195 146 S CA -0.662 57.506 58.200 -0.053 0.000 1.050 146 S CB 1.426 64.604 63.200 -0.038 0.000 1.012 146 S HN 0.418 nan 8.310 nan 0.000 0.511 147 Q N 1.273 121.062 119.800 -0.017 0.000 2.394 147 Q HA 0.292 4.635 4.340 0.005 0.000 0.248 147 Q C -0.188 175.798 176.000 -0.023 0.000 0.992 147 Q CA -0.010 55.781 55.803 -0.020 0.000 0.888 147 Q CB 0.478 29.217 28.738 0.002 0.000 1.257 147 Q HN 0.189 nan 8.270 nan 0.000 0.462 148 R N 1.976 122.453 120.500 -0.038 0.000 2.521 148 R HA 0.358 4.701 4.340 0.005 0.000 0.295 148 R C -1.765 174.507 176.300 -0.047 0.000 1.183 148 R CA -0.407 55.671 56.100 -0.037 0.000 0.957 148 R CB 0.571 30.843 30.300 -0.047 0.000 1.171 148 R HN 0.448 nan 8.270 nan 0.000 0.494 149 I N 2.468 123.021 120.570 -0.029 0.000 2.354 149 I HA 0.325 4.498 4.170 0.005 0.000 0.292 149 I C 0.915 176.985 176.117 -0.078 0.000 0.989 149 I CA -1.230 60.030 61.300 -0.067 0.000 1.188 149 I CB 1.383 39.365 38.000 -0.030 0.000 1.342 149 I HN 0.488 nan 8.210 nan 0.000 0.457 150 E N 6.499 126.624 120.200 -0.125 0.000 2.480 150 E HA 0.074 4.427 4.350 0.005 0.000 0.258 150 E C -2.214 174.283 176.600 -0.172 0.000 0.984 150 E CA -1.075 55.251 56.400 -0.123 0.000 0.930 150 E CB 0.673 30.300 29.700 -0.122 0.000 0.936 150 E HN 0.403 nan 8.360 nan 0.000 0.466 151 P HA -0.060 nan 4.420 nan 0.000 0.267 151 P C -0.790 176.477 177.300 -0.054 0.000 1.200 151 P CA 0.274 63.351 63.100 -0.038 0.000 0.772 151 P CB 0.195 31.900 31.700 0.009 0.000 0.855 152 F N 1.393 121.436 119.950 0.155 0.000 2.506 152 F HA 0.102 4.631 4.527 0.004 0.000 0.371 152 F C 1.182 177.029 175.800 0.078 0.000 1.078 152 F CA 0.124 58.182 58.000 0.097 0.000 1.195 152 F CB -0.288 38.788 39.000 0.127 0.000 1.099 152 F HN 0.210 nan 8.300 nan 0.000 0.548 153 D N 2.200 122.742 120.400 0.237 0.000 2.347 153 D HA 0.079 4.722 4.640 0.005 0.000 0.235 153 D C 1.271 177.653 176.300 0.137 0.000 1.149 153 D CA -0.198 53.890 54.000 0.147 0.000 0.850 153 D CB 0.995 41.849 40.800 0.090 0.000 1.061 153 D HN 0.610 nan 8.370 nan 0.000 0.487 154 T N 0.190 114.816 114.554 0.121 0.000 2.897 154 T HA -0.199 4.154 4.350 0.005 0.000 0.271 154 T C 1.682 176.419 174.700 0.062 0.000 1.084 154 T CA 1.485 63.639 62.100 0.092 0.000 1.123 154 T CB -0.320 68.598 68.868 0.083 0.000 0.865 154 T HN 0.370 nan 8.240 nan 0.000 0.496 155 T N 0.846 115.435 114.554 0.057 0.000 3.081 155 T HA 0.096 4.449 4.350 0.005 0.000 0.255 155 T C -0.172 174.552 174.700 0.040 0.000 1.113 155 T CA -0.052 62.072 62.100 0.040 0.000 1.082 155 T CB -0.313 68.575 68.868 0.033 0.000 0.939 155 T HN 0.382 nan 8.240 nan 0.000 0.506 156 D N 1.644 122.077 120.400 0.055 0.000 2.168 156 D HA 0.366 5.009 4.640 0.005 0.000 0.246 156 D C 0.084 176.419 176.300 0.058 0.000 1.050 156 D CA -0.099 53.935 54.000 0.056 0.000 0.857 156 D CB 1.761 42.598 40.800 0.063 0.000 1.169 156 D HN 0.330 nan 8.370 nan 0.000 0.453 157 S N 1.496 117.230 115.700 0.057 0.000 2.624 157 S HA 0.202 4.675 4.470 0.005 0.000 0.263 157 S C 1.530 176.173 174.600 0.072 0.000 1.287 157 S CA -0.650 57.585 58.200 0.059 0.000 0.990 157 S CB 0.637 63.876 63.200 0.064 0.000 0.950 157 S HN 0.462 nan 8.310 nan 0.000 0.561 158 L N 0.218 121.481 121.223 0.067 0.000 2.131 158 L HA -0.083 4.260 4.340 0.005 0.000 0.210 158 L C 2.366 179.235 176.870 -0.001 0.000 1.092 158 L CA 1.708 56.567 54.840 0.031 0.000 0.759 158 L CB -0.711 41.352 42.059 0.007 0.000 0.903 158 L HN 0.856 nan 8.230 nan 0.000 0.435 159 Y N 1.334 121.589 120.300 -0.075 0.000 2.097 159 Y HA -0.320 4.233 4.550 0.005 0.000 0.282 159 Y C 2.404 178.260 175.900 -0.074 0.000 1.152 159 Y CA 1.943 59.981 58.100 -0.104 0.000 1.136 159 Y CB -0.203 38.211 38.460 -0.077 0.000 0.975 159 Y HN 0.226 nan 8.280 nan 0.000 0.498 160 D N -0.050 120.385 120.400 0.058 0.000 2.092 160 D HA -0.234 4.409 4.640 0.005 0.000 0.193 160 D C 2.285 178.532 176.300 -0.087 0.000 0.994 160 D CA 1.708 55.697 54.000 -0.018 0.000 0.828 160 D CB -0.532 40.301 40.800 0.055 0.000 0.963 160 D HN 0.382 nan 8.370 nan 0.000 0.450 161 R N 0.650 121.127 120.500 -0.038 0.000 2.097 161 R HA -0.133 4.210 4.340 0.005 0.000 0.236 161 R C 2.519 178.770 176.300 -0.082 0.000 1.135 161 R CA 1.200 57.281 56.100 -0.031 0.000 0.934 161 R CB -0.448 29.877 30.300 0.041 0.000 0.846 161 R HN 0.174 nan 8.270 nan 0.000 0.431 162 L N 0.630 121.773 121.223 -0.132 0.000 2.201 162 L HA -0.141 4.202 4.340 0.005 0.000 0.212 162 L C 2.432 179.202 176.870 -0.167 0.000 1.105 162 L CA 0.287 55.050 54.840 -0.129 0.000 0.775 162 L CB -0.328 41.560 42.059 -0.285 0.000 0.913 162 L HN 0.280 nan 8.230 nan 0.000 0.440 163 L N 0.203 121.238 121.223 -0.313 0.000 2.072 163 L HA -0.046 4.297 4.340 0.005 0.000 0.205 163 L C 2.595 179.348 176.870 -0.194 0.000 1.079 163 L CA 1.849 56.497 54.840 -0.319 0.000 0.752 163 L CB -0.600 41.159 42.059 -0.501 0.000 0.906 163 L HN 0.121 nan 8.230 nan 0.000 0.436 164 A N -0.551 122.171 122.820 -0.163 0.000 2.067 164 A HA -0.119 4.204 4.320 0.005 0.000 0.219 164 A C 1.615 179.103 177.584 -0.160 0.000 1.158 164 A CA 0.312 52.265 52.037 -0.139 0.000 0.661 164 A CB -0.598 18.340 19.000 -0.102 0.000 0.801 164 A HN 0.437 nan 8.150 nan 0.000 0.452 165 R N 0.890 121.310 120.500 -0.134 0.000 2.489 165 R HA 0.208 4.551 4.340 0.005 0.000 0.287 165 R C -1.005 175.173 176.300 -0.204 0.000 1.053 165 R CA 0.288 56.312 56.100 -0.127 0.000 1.036 165 R CB 0.197 30.470 30.300 -0.044 0.000 0.966 165 R HN 0.209 nan 8.270 nan 0.000 0.432 166 K N 3.266 123.504 120.400 -0.269 0.000 2.483 166 K HA 0.271 4.594 4.320 0.005 0.000 0.256 166 K C -0.053 176.458 176.600 -0.149 0.000 0.961 166 K CA -0.648 55.390 56.287 -0.415 0.000 0.873 166 K CB 2.091 34.065 32.500 -0.876 0.000 1.107 166 K HN 0.842 nan 8.250 nan 0.000 0.432 167 G N 2.614 111.422 108.800 0.013 0.000 2.716 167 G HA2 0.018 3.981 3.960 0.005 0.000 0.251 167 G HA3 0.018 3.981 3.960 0.005 0.000 0.251 167 G C -1.226 173.723 174.900 0.081 0.000 1.224 167 G CA -0.923 44.208 45.100 0.051 0.000 0.891 167 G HN 0.361 nan 8.290 nan 0.000 0.561 168 P HA -0.013 nan 4.420 nan 0.000 0.230 168 P C 1.084 178.443 177.300 0.099 0.000 1.158 168 P CA 0.797 63.925 63.100 0.047 0.000 0.769 168 P CB 0.227 31.921 31.700 -0.011 0.000 0.807 169 L N -1.437 119.867 121.223 0.136 0.000 2.791 169 L HA 0.260 4.603 4.340 0.005 0.000 0.239 169 L C 0.648 177.639 176.870 0.201 0.000 1.203 169 L CA -0.766 54.176 54.840 0.170 0.000 1.002 169 L CB -0.496 41.670 42.059 0.177 0.000 1.295 169 L HN -0.136 nan 8.230 nan 0.000 0.504 170 F N 1.369 121.363 119.950 0.074 0.000 2.571 170 F HA 0.374 4.904 4.527 0.005 0.000 0.384 170 F C 1.308 177.161 175.800 0.089 0.000 1.058 170 F CA 1.266 59.320 58.000 0.090 0.000 1.200 170 F CB 0.562 39.594 39.000 0.053 0.000 1.077 170 F HN 0.219 nan 8.300 nan 0.000 0.558 171 G N 4.672 113.249 108.800 -0.372 0.000 2.475 171 G HA2 -0.249 3.714 3.960 0.005 0.000 0.209 171 G HA3 -0.249 3.714 3.960 0.005 0.000 0.209 171 G C 0.429 175.261 174.900 -0.114 0.000 1.127 171 G CA -0.260 44.688 45.100 -0.253 0.000 0.681 171 G HN 0.568 nan 8.290 nan 0.000 0.517 172 K N 2.368 122.754 120.400 -0.025 0.000 2.491 172 K HA 0.428 4.750 4.320 0.005 0.000 0.279 172 K C 0.565 177.153 176.600 -0.019 0.000 1.026 172 K CA 1.050 57.341 56.287 0.007 0.000 1.070 172 K CB 0.478 33.025 32.500 0.077 0.000 0.887 172 K HN 0.699 nan 8.250 nan 0.000 0.481 173 K N 4.731 125.112 120.400 -0.031 0.000 2.262 173 K HA 0.313 4.636 4.320 0.005 0.000 0.282 173 K C -0.055 176.526 176.600 -0.031 0.000 1.066 173 K CA -0.242 56.023 56.287 -0.036 0.000 0.901 173 K CB 0.059 32.534 32.500 -0.042 0.000 1.089 173 K HN 0.565 nan 8.250 nan 0.000 0.476 174 I N 2.835 123.401 120.570 -0.006 0.000 2.465 174 I HA 0.403 4.576 4.170 0.005 0.000 0.291 174 I C -0.402 175.732 176.117 0.027 0.000 1.014 174 I CA -1.098 60.199 61.300 -0.005 0.000 1.093 174 I CB 1.965 39.998 38.000 0.056 0.000 1.267 174 I HN 0.495 nan 8.210 nan 0.000 0.431 175 L N 5.743 126.946 121.223 -0.034 0.000 2.287 175 L HA 0.440 4.783 4.340 0.005 0.000 0.287 175 L C -0.955 175.891 176.870 -0.039 0.000 1.022 175 L CA -0.375 54.462 54.840 -0.005 0.000 0.814 175 L CB 1.101 43.136 42.059 -0.040 0.000 1.217 175 L HN 0.467 nan 8.230 nan 0.000 0.420 176 F N 4.759 124.696 119.950 -0.023 0.000 2.291 176 F HA 0.361 4.889 4.527 0.003 0.000 0.368 176 F C 0.734 176.529 175.800 -0.009 0.000 1.085 176 F CA -0.742 57.251 58.000 -0.012 0.000 1.165 176 F CB 0.793 39.798 39.000 0.008 0.000 1.429 176 F HN 0.345 nan 8.300 nan 0.000 0.503 177 I N 2.121 122.718 120.570 0.044 0.000 2.494 177 I HA 0.494 4.667 4.170 0.005 0.000 0.289 177 I C -0.055 176.115 176.117 0.088 0.000 1.106 177 I CA -0.035 61.293 61.300 0.047 0.000 1.369 177 I CB 0.435 38.428 38.000 -0.011 0.000 1.410 177 I HN 0.386 nan 8.210 nan 0.000 0.523 178 I N 5.398 126.031 120.570 0.106 0.000 2.854 178 I HA 0.573 4.746 4.170 0.005 0.000 0.280 178 I C -2.539 173.619 176.117 0.069 0.000 1.482 178 I CA -0.999 60.368 61.300 0.112 0.000 0.884 178 I CB -0.388 37.717 38.000 0.174 0.000 1.600 178 I HN 0.642 nan 8.210 nan 0.000 0.585 193 Q N -0.070 119.736 119.800 0.011 0.000 2.369 193 Q HA 0.514 4.857 4.340 0.005 0.000 0.254 193 Q C 2.320 178.335 176.000 0.026 0.000 0.858 193 Q CA 1.403 57.217 55.803 0.019 0.000 0.961 193 Q CB 0.241 28.994 28.738 0.025 0.000 1.119 193 Q HN 1.132 nan 8.270 nan 0.000 0.538 194 G N 0.188 109.002 108.800 0.023 0.000 2.882 194 G HA2 -0.048 3.915 3.960 0.005 0.000 0.206 194 G HA3 -0.048 3.915 3.960 0.005 0.000 0.206 194 G C 1.194 176.095 174.900 0.001 0.000 1.155 194 G CA 0.792 45.909 45.100 0.029 0.000 0.800 194 G HN 0.555 nan 8.290 nan 0.000 0.524 195 Q N 0.012 119.804 119.800 -0.013 0.000 2.083 195 Q HA -0.044 4.299 4.340 0.005 0.000 0.198 195 Q C 2.970 178.928 176.000 -0.070 0.000 0.969 195 Q CA 1.678 57.455 55.803 -0.044 0.000 0.838 195 Q CB -0.176 28.538 28.738 -0.040 0.000 0.900 195 Q HN 0.458 nan 8.270 nan 0.000 0.436 196 K N 0.275 120.650 120.400 -0.041 0.000 2.152 196 K HA -0.090 4.233 4.320 0.005 0.000 0.206 196 K C 1.884 178.439 176.600 -0.075 0.000 1.048 196 K CA 1.499 57.748 56.287 -0.063 0.000 0.933 196 K CB -1.139 31.375 32.500 0.023 0.000 0.721 196 K HN 0.460 nan 8.250 nan 0.000 0.447 197 A N 0.826 123.675 122.820 0.048 0.000 1.873 197 A HA 0.072 4.395 4.320 0.005 0.000 0.215 197 A C 2.450 180.004 177.584 -0.049 0.000 1.186 197 A CA 1.377 53.504 52.037 0.151 0.000 0.616 197 A CB -0.274 18.804 19.000 0.130 0.000 0.823 197 A HN 0.432 nan 8.150 nan 0.000 0.442 198 L N -0.629 120.523 121.223 -0.119 0.000 2.127 198 L HA -0.231 4.112 4.340 0.005 0.000 0.211 198 L C 3.082 179.802 176.870 -0.249 0.000 1.089 198 L CA 0.950 55.682 54.840 -0.180 0.000 0.757 198 L CB -0.589 41.395 42.059 -0.124 0.000 0.899 198 L HN 0.467 nan 8.230 nan 0.000 0.434 199 A N -0.529 122.097 122.820 -0.323 0.000 1.908 199 A HA -0.249 4.074 4.320 0.005 0.000 0.218 199 A C 2.102 179.245 177.584 -0.736 0.000 1.181 199 A CA 1.648 53.374 52.037 -0.520 0.000 0.627 199 A CB -0.744 17.980 19.000 -0.460 0.000 0.818 199 A HN 0.445 nan 8.150 nan 0.000 0.445 200 H N -0.722 118.198 119.070 -0.250 0.000 2.326 200 H HA -0.072 4.486 4.556 0.003 0.000 0.301 200 H C 2.370 177.583 175.328 -0.192 0.000 1.081 200 H CA 1.593 57.603 56.048 -0.062 0.000 1.334 200 H CB -0.860 29.020 29.762 0.197 0.000 1.385 200 H HN 0.281 nan 8.280 nan 0.000 0.504 201 V N 1.051 120.724 119.914 -0.400 0.000 2.282 201 V HA -0.322 3.801 4.120 0.005 0.000 0.249 201 V C 2.310 178.297 176.094 -0.178 0.000 1.057 201 V CA 2.094 64.087 62.300 -0.512 0.000 1.032 201 V CB -0.875 30.638 31.823 -0.517 0.000 0.645 201 V HN 0.337 nan 8.190 nan 0.000 0.447 202 Y N 0.594 120.709 120.300 -0.307 0.000 2.145 202 Y HA -0.273 4.280 4.550 0.006 0.000 0.286 202 Y C 2.573 178.378 175.900 -0.159 0.000 1.145 202 Y CA 2.210 60.168 58.100 -0.236 0.000 1.148 202 Y CB -0.444 37.837 38.460 -0.298 0.000 0.981 202 Y HN 0.449 nan 8.280 nan 0.000 0.507 203 H N -1.299 117.803 119.070 0.055 0.000 2.353 203 H HA -0.121 4.437 4.556 0.004 0.000 0.300 203 H C 2.319 177.623 175.328 -0.040 0.000 1.090 203 H CA 0.711 56.738 56.048 -0.035 0.000 1.327 203 H CB -0.203 29.579 29.762 0.034 0.000 1.383 203 H HN 0.447 nan 8.280 nan 0.000 0.508 204 A N 1.143 124.058 122.820 0.158 0.000 1.908 204 A HA -0.154 4.169 4.320 0.005 0.000 0.218 204 A C 2.347 179.971 177.584 0.068 0.000 1.181 204 A CA 1.340 53.474 52.037 0.162 0.000 0.627 204 A CB -0.756 18.393 19.000 0.247 0.000 0.818 204 A HN 0.299 nan 8.150 nan 0.000 0.445 205 L N -0.938 120.268 121.223 -0.028 0.000 2.056 205 L HA -0.175 4.168 4.340 0.005 0.000 0.207 205 L C 3.096 179.922 176.870 -0.074 0.000 1.078 205 L CA 1.028 55.831 54.840 -0.062 0.000 0.749 205 L CB -0.549 41.411 42.059 -0.165 0.000 0.901 205 L HN 0.439 nan 8.230 nan 0.000 0.433 206 A N -0.054 122.641 122.820 -0.209 0.000 1.972 206 A HA -0.143 4.180 4.320 0.005 0.000 0.219 206 A C 2.137 179.685 177.584 -0.060 0.000 1.169 206 A CA 1.278 53.194 52.037 -0.201 0.000 0.635 206 A CB -0.647 18.070 19.000 -0.470 0.000 0.810 206 A HN 0.400 nan 8.150 nan 0.000 0.446 207 L N -1.242 119.966 121.223 -0.024 0.000 2.610 207 L HA 0.119 4.462 4.340 0.005 0.000 0.232 207 L C 1.603 178.544 176.870 0.118 0.000 1.149 207 L CA 0.588 55.447 54.840 0.032 0.000 0.872 207 L CB -0.233 41.849 42.059 0.038 0.000 0.992 207 L HN 0.617 nan 8.230 nan 0.000 0.447 208 G N -0.412 108.483 108.800 0.159 0.000 2.134 208 G HA2 -0.197 3.766 3.960 0.005 0.000 0.209 208 G HA3 -0.197 3.766 3.960 0.005 0.000 0.209 208 G C 0.269 175.338 174.900 0.282 0.000 0.993 208 G CA -0.092 45.201 45.100 0.321 0.000 0.669 208 G HN 0.465 nan 8.290 nan 0.000 0.519 209 A N -0.293 122.619 122.820 0.154 0.000 2.304 209 A HA 0.630 4.953 4.320 0.005 0.000 0.271 209 A C -0.160 177.416 177.584 -0.014 0.000 1.091 209 A CA -0.161 51.920 52.037 0.074 0.000 0.812 209 A CB 0.591 19.657 19.000 0.110 0.000 1.056 209 A HN 0.159 nan 8.150 nan 0.000 0.489 210 D N 0.922 121.272 120.400 -0.084 0.000 2.329 210 D HA 0.473 5.116 4.640 0.005 0.000 0.232 210 D C -0.875 175.392 176.300 -0.056 0.000 1.088 210 D CA 0.178 54.095 54.000 -0.139 0.000 0.835 210 D CB 1.537 42.210 40.800 -0.212 0.000 1.078 210 D HN 0.133 nan 8.370 nan 0.000 0.495 211 V N 2.476 122.369 119.914 -0.033 0.000 2.555 211 V HA 0.389 4.512 4.120 0.005 0.000 0.302 211 V C 0.054 176.158 176.094 0.017 0.000 1.038 211 V CA -0.757 61.559 62.300 0.026 0.000 0.887 211 V CB 2.206 34.064 31.823 0.059 0.000 0.991 211 V HN 0.416 nan 8.190 nan 0.000 0.434 212 E N 3.641 123.867 120.200 0.043 0.000 2.248 212 E HA 0.630 4.983 4.350 0.005 0.000 0.267 212 E C -1.530 175.115 176.600 0.074 0.000 0.877 212 E CA -0.653 55.768 56.400 0.035 0.000 0.759 212 E CB 1.835 31.542 29.700 0.012 0.000 1.182 212 E HN 0.649 nan 8.360 nan 0.000 0.418 213 I N 4.854 125.462 120.570 0.064 0.000 2.359 213 I HA 0.442 4.615 4.170 0.005 0.000 0.284 213 I C -0.298 175.855 176.117 0.059 0.000 1.018 213 I CA -0.544 60.811 61.300 0.092 0.000 1.173 213 I CB 1.031 39.074 38.000 0.072 0.000 1.326 213 I HN 0.301 nan 8.210 nan 0.000 0.462 214 R N 6.098 126.633 120.500 0.058 0.000 2.575 214 R HA 0.349 4.692 4.340 0.005 0.000 0.293 214 R C -2.145 174.176 176.300 0.035 0.000 0.983 214 R CA -1.686 54.434 56.100 0.034 0.000 0.887 214 R CB 1.976 32.287 30.300 0.018 0.000 1.184 214 R HN 0.177 nan 8.270 nan 0.000 0.445 215 P HA -0.185 nan 4.420 nan 0.000 0.218 215 P C -0.220 177.089 177.300 0.016 0.000 1.146 215 P CA 1.586 64.701 63.100 0.025 0.000 0.820 215 P CB 0.247 31.958 31.700 0.019 0.000 0.778 216 N N -3.786 114.921 118.700 0.011 0.000 3.046 216 N HA 0.168 4.911 4.740 0.005 0.000 0.243 216 N C -0.759 174.755 175.510 0.006 0.000 1.452 216 N CA -0.620 52.433 53.050 0.004 0.000 0.882 216 N CB 0.849 39.337 38.487 0.003 0.000 1.425 216 N HN -0.339 nan 8.380 nan 0.000 0.517 217 V N 0.369 120.285 119.914 0.003 0.000 5.164 217 V HA 0.713 4.836 4.120 0.005 0.000 0.266 217 V C 0.309 176.427 176.094 0.040 0.000 1.222 217 V CA 0.954 63.262 62.300 0.013 0.000 0.667 217 V CB 0.638 32.459 31.823 -0.003 0.000 1.200 217 V HN 0.828 nan 8.190 nan 0.000 0.347 218 A N -1.674 121.187 122.820 0.068 0.000 2.795 218 A HA 0.385 4.707 4.320 0.005 0.000 0.282 218 A C 0.548 178.165 177.584 0.055 0.000 0.964 218 A CA -0.125 51.936 52.037 0.040 0.000 1.045 218 A CB -0.422 18.582 19.000 0.006 0.000 1.174 218 A HN 0.934 nan 8.150 nan 0.000 0.493 219 H N -0.542 118.515 119.070 -0.022 0.000 2.320 219 H HA 0.284 4.843 4.556 0.005 0.000 0.312 219 H C 1.375 176.689 175.328 -0.024 0.000 1.051 219 H CA 2.602 58.638 56.048 -0.020 0.000 1.339 219 H CB 0.247 29.999 29.762 -0.017 0.000 1.437 219 H HN 0.436 nan 8.280 nan 0.000 0.538 220 L N -3.964 117.316 121.223 0.095 0.000 3.160 220 L HA 0.306 4.649 4.340 0.005 0.000 0.335 220 L C 0.448 177.353 176.870 0.057 0.000 1.008 220 L CA 1.586 56.504 54.840 0.130 0.000 1.459 220 L CB -0.021 42.087 42.059 0.082 0.000 2.451 220 L HN 0.556 nan 8.230 nan 0.000 0.588 221 E N -1.060 119.155 120.200 0.024 0.000 1.412 221 E HA 0.303 4.656 4.350 0.005 0.000 0.181 221 E C 0.949 177.540 176.600 -0.016 0.000 2.533 221 E CA 0.428 56.829 56.400 0.003 0.000 1.617 221 E CB -1.684 28.016 29.700 -0.001 0.000 0.407 221 E HN 1.649 nan 8.360 nan 0.000 0.880 222 c N 0.527 119.112 118.600 -0.025 0.000 0.168 222 c HA 0.222 4.795 4.570 0.005 0.000 0.017 222 c C 0.229 174.291 174.090 -0.046 0.000 0.171 222 c CA 1.849 58.154 56.329 -0.040 0.000 0.499 222 c CB -1.148 41.333 42.510 -0.049 0.000 3.212 222 c HN 2.467 nan 8.230 nan 0.000 1.118 223 D N 1.748 122.112 120.400 -0.060 0.000 2.497 223 D HA 0.483 5.126 4.640 0.005 0.000 0.256 223 D C -0.065 176.170 176.300 -0.109 0.000 1.273 223 D CA 0.253 54.214 54.000 -0.066 0.000 0.812 223 D CB -0.163 40.612 40.800 -0.041 0.000 1.190 223 D HN 0.897 nan 8.370 nan 0.000 0.524 224 L N 0.298 121.435 121.223 -0.142 0.000 2.612 224 L HA 0.486 4.829 4.340 0.005 0.000 0.256 224 L C -1.643 175.084 176.870 -0.238 0.000 0.949 224 L CA -0.782 53.914 54.840 -0.239 0.000 0.867 224 L CB 2.808 44.660 42.059 -0.346 0.000 1.417 224 L HN -0.124 nan 8.230 nan 0.000 0.414 225 I N 3.293 123.687 120.570 -0.292 0.000 2.466 225 I HA 0.433 4.606 4.170 0.005 0.000 0.289 225 I C -1.053 174.828 176.117 -0.393 0.000 1.026 225 I CA -0.492 60.638 61.300 -0.283 0.000 1.078 225 I CB 2.280 40.157 38.000 -0.205 0.000 1.249 225 I HN 0.343 nan 8.210 nan 0.000 0.429 226 L N 5.633 126.530 121.223 -0.544 0.000 2.307 226 L HA 0.627 4.970 4.340 0.005 0.000 0.284 226 L C -0.152 176.334 176.870 -0.639 0.000 1.023 226 L CA -0.185 54.204 54.840 -0.751 0.000 0.810 226 L CB 2.048 43.273 42.059 -1.389 0.000 1.231 226 L HN 0.665 nan 8.230 nan 0.000 0.423 227 T N 1.508 115.828 114.554 -0.390 0.000 2.971 227 T HA 0.413 4.766 4.350 0.005 0.000 0.304 227 T C -0.200 174.422 174.700 -0.130 0.000 1.038 227 T CA -0.898 61.077 62.100 -0.207 0.000 1.007 227 T CB 1.262 70.047 68.868 -0.138 0.000 1.055 227 T HN 0.507 nan 8.240 nan 0.000 0.451 228 M N 2.110 121.686 119.600 -0.041 0.000 3.690 228 M HA 0.286 4.769 4.480 0.005 0.000 0.209 228 M C -0.490 175.805 176.300 -0.008 0.000 1.403 228 M CA 0.002 55.293 55.300 -0.014 0.000 1.621 228 M CB -1.145 31.489 32.600 0.058 0.000 1.056 228 M HN 0.688 nan 8.290 nan 0.000 0.593 229 D N 1.015 121.397 120.400 -0.030 0.000 2.870 229 D HA -0.146 4.497 4.640 0.005 0.000 0.228 229 D C 1.152 177.445 176.300 -0.012 0.000 1.147 229 D CA 1.201 55.188 54.000 -0.020 0.000 0.757 229 D CB -1.262 39.533 40.800 -0.008 0.000 1.091 229 D HN 0.769 nan 8.370 nan 0.000 0.429 230 G N -0.211 108.579 108.800 -0.015 0.000 2.496 230 G HA2 0.109 4.072 3.960 0.005 0.000 0.214 230 G HA3 0.109 4.072 3.960 0.005 0.000 0.214 230 G C 1.238 176.128 174.900 -0.018 0.000 1.234 230 G CA 2.527 47.620 45.100 -0.010 0.000 0.807 230 G HN 0.864 nan 8.290 nan 0.000 0.543 231 N N -2.742 115.941 118.700 -0.029 0.000 2.468 231 N HA 0.469 5.212 4.740 0.005 0.000 0.321 231 N C 1.253 176.737 175.510 -0.043 0.000 1.384 231 N CA 0.966 53.997 53.050 -0.032 0.000 2.652 231 N CB -0.580 37.894 38.487 -0.022 0.000 1.927 231 N HN 2.086 nan 8.380 nan 0.000 1.148 232 I N -1.006 119.537 120.570 -0.044 0.000 8.905 232 I HA 0.464 4.637 4.170 0.005 0.000 0.126 232 I C 1.427 177.520 176.117 -0.041 0.000 1.862 232 I CA -0.458 60.811 61.300 -0.052 0.000 2.041 232 I CB -1.890 36.065 38.000 -0.075 0.000 3.915 232 I HN 2.172 nan 8.210 nan 0.000 0.170 233 V N 3.718 123.611 119.914 -0.035 0.000 3.524 233 V HA 0.416 4.539 4.120 0.005 0.000 0.303 233 V C 1.579 177.654 176.094 -0.031 0.000 1.130 233 V CA 2.235 64.518 62.300 -0.028 0.000 1.225 233 V CB -0.386 31.423 31.823 -0.022 0.000 1.056 233 V HN 2.790 nan 8.190 nan 0.000 0.495 234 D N 1.968 122.353 120.400 -0.026 0.000 2.062 234 D HA 0.282 4.925 4.640 0.005 0.000 0.249 234 D C 1.189 177.470 176.300 -0.032 0.000 1.114 234 D CA 2.281 56.265 54.000 -0.027 0.000 0.990 234 D CB -0.765 40.022 40.800 -0.022 0.000 1.442 234 D HN 1.850 nan 8.370 nan 0.000 0.533 235 E N -1.779 118.403 120.200 -0.031 0.000 2.398 235 E HA 0.538 4.891 4.350 0.005 0.000 0.263 235 E C 0.292 176.868 176.600 -0.040 0.000 1.046 235 E CA 0.425 56.804 56.400 -0.035 0.000 0.908 235 E CB -0.173 29.506 29.700 -0.035 0.000 0.963 235 E HN 1.434 nan 8.360 nan 0.000 0.431 236 T N -1.535 112.992 114.554 -0.046 0.000 2.885 236 T HA 0.612 4.965 4.350 0.005 0.000 0.322 236 T C 0.784 175.452 174.700 -0.053 0.000 1.387 236 T CA 0.278 62.347 62.100 -0.051 0.000 1.041 236 T CB 0.315 69.146 68.868 -0.061 0.000 1.287 236 T HN 0.922 nan 8.240 nan 0.000 0.491 237 N N -0.592 118.076 118.700 -0.053 0.000 2.422 237 N HA 0.418 5.161 4.740 0.005 0.000 0.181 237 N C 0.597 176.072 175.510 -0.058 0.000 1.080 237 N CA 0.985 54.005 53.050 -0.051 0.000 0.893 237 N CB -0.021 38.440 38.487 -0.045 0.000 0.973 237 N HN 0.914 nan 8.380 nan 0.000 0.456 238 c N 0.039 118.595 118.600 -0.073 0.000 2.797 238 c HA 0.642 5.215 4.570 0.005 0.000 0.306 238 c C -2.464 171.556 174.090 -0.116 0.000 1.207 238 c CA -1.642 54.631 56.329 -0.093 0.000 1.507 238 c CB 1.978 44.426 42.510 -0.103 0.000 2.028 238 c HN 0.344 nan 8.230 nan 0.000 0.475 239 P HA 0.161 nan 4.420 nan 0.000 0.266 239 P C -0.536 176.646 177.300 -0.196 0.000 1.195 239 P CA 0.032 63.044 63.100 -0.146 0.000 0.768 239 P CB 0.340 31.949 31.700 -0.151 0.000 0.838 240 V N 3.767 123.578 119.914 -0.173 0.000 2.732 240 V HA 0.274 4.397 4.120 0.005 0.000 0.297 240 V C 0.504 176.456 176.094 -0.236 0.000 1.060 240 V CA -0.063 62.119 62.300 -0.197 0.000 1.038 240 V CB 1.572 33.310 31.823 -0.142 0.000 1.003 240 V HN 0.264 nan 8.190 nan 0.000 0.481 241 V N 2.961 122.702 119.914 -0.289 0.000 2.841 241 V HA 0.378 4.500 4.120 0.005 0.000 0.310 241 V C -0.650 175.328 176.094 -0.193 0.000 1.090 241 V CA -0.719 61.397 62.300 -0.305 0.000 0.930 241 V CB 2.471 33.926 31.823 -0.613 0.000 1.014 241 V HN 1.003 nan 8.190 nan 0.000 0.425 242 D N 4.026 124.387 120.400 -0.066 0.000 2.329 242 D HA 0.391 5.034 4.640 0.005 0.000 0.246 242 D C -1.700 174.613 176.300 0.022 0.000 1.111 242 D CA -1.426 52.557 54.000 -0.028 0.000 0.941 242 D CB 2.053 42.865 40.800 0.020 0.000 1.169 242 D HN 0.228 nan 8.370 nan 0.000 0.441 243 P HA -0.127 nan 4.420 nan 0.000 0.218 243 P C 0.859 178.213 177.300 0.089 0.000 1.148 243 P CA 0.820 63.862 63.100 -0.097 0.000 0.822 243 P CB 0.202 31.564 31.700 -0.565 0.000 0.784 244 E N -1.401 118.853 120.200 0.090 0.000 2.147 244 E HA -0.232 4.121 4.350 0.005 0.000 0.199 244 E C 1.784 178.476 176.600 0.153 0.000 1.005 244 E CA 1.168 57.643 56.400 0.124 0.000 0.810 244 E CB -0.880 28.880 29.700 0.100 0.000 0.736 244 E HN 0.401 nan 8.360 nan 0.000 0.460 245 W N 1.104 122.409 121.300 0.008 0.000 2.325 245 W HA -0.264 4.398 4.660 0.003 0.000 0.299 245 W C 2.351 178.889 176.519 0.031 0.000 1.215 245 W CA 1.795 59.145 57.345 0.009 0.000 1.244 245 W CB -0.251 29.200 29.460 -0.015 0.000 1.140 245 W HN -0.134 nan 8.180 nan 0.000 0.523 246 I N -0.795 119.965 120.570 0.316 0.000 2.202 246 I HA -0.251 3.922 4.170 0.005 0.000 0.242 246 I C 2.164 178.289 176.117 0.014 0.000 1.091 246 I CA 1.328 62.745 61.300 0.196 0.000 1.368 246 I CB -1.560 36.668 38.000 0.380 0.000 1.058 246 I HN 0.036 nan 8.210 nan 0.000 0.410 247 V N -0.020 119.935 119.914 0.069 0.000 2.332 247 V HA -0.247 3.876 4.120 0.005 0.000 0.248 247 V C 2.621 178.672 176.094 -0.073 0.000 1.055 247 V CA 1.887 64.198 62.300 0.019 0.000 1.038 247 V CB -0.802 31.073 31.823 0.087 0.000 0.651 247 V HN 0.494 nan 8.190 nan 0.000 0.450 248 E N -0.577 119.549 120.200 -0.122 0.000 2.110 248 E HA -0.203 4.150 4.350 0.005 0.000 0.193 248 E C 2.278 178.707 176.600 -0.285 0.000 0.988 248 E CA 1.642 57.924 56.400 -0.196 0.000 0.804 248 E CB -0.492 29.075 29.700 -0.222 0.000 0.745 248 E HN 0.642 nan 8.360 nan 0.000 0.458 249 C N 0.530 119.587 119.300 -0.405 0.000 2.435 249 C HA -0.038 4.425 4.460 0.005 0.000 0.279 249 C C 2.816 177.670 174.990 -0.226 0.000 1.321 249 C CA 0.200 58.979 59.018 -0.399 0.000 1.752 249 C CB -1.049 26.362 27.740 -0.548 0.000 1.959 249 C HN 0.345 nan 8.230 nan 0.000 0.500 250 L N 0.210 121.327 121.223 -0.177 0.000 2.005 250 L HA -0.125 4.218 4.340 0.005 0.000 0.207 250 L C 2.762 179.558 176.870 -0.123 0.000 1.072 250 L CA 1.289 56.045 54.840 -0.141 0.000 0.744 250 L CB -0.674 41.300 42.059 -0.142 0.000 0.895 250 L HN 0.195 nan 8.230 nan 0.000 0.433 251 I N -0.552 119.947 120.570 -0.119 0.000 2.361 251 I HA -0.191 3.982 4.170 0.005 0.000 0.251 251 I C 2.572 178.608 176.117 -0.135 0.000 1.133 251 I CA 1.458 62.687 61.300 -0.118 0.000 1.413 251 I CB -0.989 36.928 38.000 -0.138 0.000 1.073 251 I HN 0.555 nan 8.210 nan 0.000 0.424 252 S N -2.011 113.599 115.700 -0.149 0.000 2.524 252 S HA 0.023 4.496 4.470 0.005 0.000 0.215 252 S C 0.893 175.421 174.600 -0.121 0.000 0.986 252 S CA -0.190 57.926 58.200 -0.140 0.000 0.911 252 S CB -0.077 63.031 63.200 -0.154 0.000 0.805 252 S HN 0.539 nan 8.310 nan 0.000 0.501 253 Q N 1.495 121.222 119.800 -0.122 0.000 2.439 253 Q HA -0.149 4.194 4.340 0.005 0.000 0.325 253 Q C -0.143 175.801 176.000 -0.094 0.000 1.372 253 Q CA 1.199 56.940 55.803 -0.102 0.000 0.909 253 Q CB -2.452 26.235 28.738 -0.085 0.000 1.167 253 Q HN 0.981 nan 8.270 nan 0.000 0.418 254 S N -1.972 113.656 115.700 -0.120 0.000 2.596 254 S HA 0.526 4.999 4.470 0.005 0.000 0.270 254 S C -1.011 173.508 174.600 -0.135 0.000 1.155 254 S CA -1.092 57.047 58.200 -0.101 0.000 0.827 254 S CB 2.555 65.698 63.200 -0.096 0.000 1.130 254 S HN 0.041 nan 8.310 nan 0.000 0.467 255 D N 0.864 121.224 120.400 -0.066 0.000 2.365 255 D HA 0.324 4.967 4.640 0.005 0.000 0.237 255 D C 0.950 177.235 176.300 -0.025 0.000 1.190 255 D CA -0.516 53.470 54.000 -0.023 0.000 0.867 255 D CB 0.203 41.052 40.800 0.082 0.000 1.050 255 D HN 0.559 nan 8.370 nan 0.000 0.491 256 I N 1.696 122.185 120.570 -0.137 0.000 2.584 256 I HA -0.138 4.035 4.170 0.005 0.000 0.255 256 I C 1.782 177.974 176.117 0.126 0.000 1.145 256 I CA 0.280 61.516 61.300 -0.105 0.000 1.462 256 I CB -0.067 37.708 38.000 -0.375 0.000 1.102 256 I HN 0.248 nan 8.210 nan 0.000 0.433 257 S N 0.536 116.464 115.700 0.380 0.000 2.660 257 S HA -0.026 4.447 4.470 0.005 0.000 0.228 257 S C 0.921 175.616 174.600 0.159 0.000 0.966 257 S CA 0.473 58.862 58.200 0.315 0.000 0.940 257 S CB -0.502 62.900 63.200 0.336 0.000 0.773 257 S HN 0.636 nan 8.310 nan 0.000 0.535 258 T N 0.000 114.627 114.554 0.122 0.000 3.816 258 T HA 0.000 4.353 4.350 0.005 0.000 0.228 258 T CA 0.000 62.144 62.100 0.073 0.000 1.349 258 T CB 0.000 68.910 68.868 0.070 0.000 0.612 258 T HN 0.000 nan 8.240 nan 0.000 0.658