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 2ghp_1_B DATA FIRST_RESID 41 DATA SEQUENCE TTVLVKNLPK SYNQNKVYKY FKHCGPIIHV DVADSLKKNF RFARIEFARY DATA SEQUENCE DGALAAITKT HKVVGQNEII VSHLTECTLW XTNFPPSYTQ RNIRDLLQDI DATA SEQUENCE NVVALSIRLP SLRFNTSRRF AYIDVTSKED ARYCVEKLNG LKIEGYTLVT DATA SEQUENCE KVSNPLXXXX XXXXXTLEGR EIXIRNLSTE LLDENLLRES FEGFGSIEKI DATA SEQUENCE NIPAGQKXXX FNNCCAFXVF ENKDSAERAL QXNRSLLGNR EISVSLADKK DATA SEQUENCE P 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 41 T HA 0.000 nan 4.350 nan 0.000 0.228 41 T C 0.000 174.895 174.700 0.325 0.000 1.109 41 T CA 0.000 62.293 62.100 0.321 0.000 1.349 41 T CB 0.000 69.019 68.868 0.252 0.000 0.612 42 T N 2.142 116.848 114.554 0.254 0.000 2.922 42 T HA 0.778 5.129 4.350 0.003 0.000 0.285 42 T C -0.636 174.180 174.700 0.192 0.000 1.005 42 T CA -0.445 61.771 62.100 0.194 0.000 1.061 42 T CB 2.204 71.150 68.868 0.129 0.000 1.007 42 T HN 0.216 nan 8.240 nan 0.000 0.502 43 V N 2.192 122.183 119.914 0.128 0.000 2.971 43 V HA 0.479 4.601 4.120 0.003 0.000 0.309 43 V C -0.889 175.221 176.094 0.028 0.000 1.130 43 V CA -0.944 61.401 62.300 0.076 0.000 0.964 43 V CB 2.429 34.317 31.823 0.108 0.000 1.029 43 V HN 0.697 nan 8.190 nan 0.000 0.427 44 L N 4.301 125.544 121.223 0.033 0.000 2.295 44 L HA 0.696 5.038 4.340 0.003 0.000 0.285 44 L C -1.122 175.786 176.870 0.064 0.000 1.035 44 L CA -0.491 54.386 54.840 0.062 0.000 0.806 44 L CB 1.813 43.925 42.059 0.088 0.000 1.214 44 L HN 0.473 nan 8.230 nan 0.000 0.426 45 V N 4.981 124.955 119.914 0.101 0.000 2.409 45 V HA 0.388 4.510 4.120 0.003 0.000 0.291 45 V C -0.120 176.081 176.094 0.179 0.000 1.020 45 V CA -0.791 61.572 62.300 0.105 0.000 0.848 45 V CB 1.603 33.478 31.823 0.086 0.000 0.990 45 V HN 0.675 nan 8.190 nan 0.000 0.430 46 K N 3.785 124.233 120.400 0.080 0.000 2.156 46 K HA 0.486 4.808 4.320 0.003 0.000 0.254 46 K C 0.526 176.908 176.600 -0.363 0.000 0.950 46 K CA -0.466 55.766 56.287 -0.092 0.000 0.849 46 K CB 0.697 33.189 32.500 -0.013 0.000 1.100 46 K HN 0.621 nan 8.250 nan 0.000 0.434 47 N N 1.637 119.877 118.700 -0.766 0.000 2.780 47 N HA -0.169 4.573 4.740 0.003 0.000 0.248 47 N C -1.383 173.913 175.510 -0.356 0.000 1.102 47 N CA 0.476 53.003 53.050 -0.872 0.000 0.697 47 N CB -1.280 36.722 38.487 -0.808 0.000 1.028 47 N HN 0.522 nan 8.380 nan 0.000 0.554 48 L N 0.166 121.286 121.223 -0.173 0.000 2.452 48 L HA 0.389 4.731 4.340 0.003 0.000 0.267 48 L C -1.429 175.337 176.870 -0.174 0.000 1.188 48 L CA -1.551 53.165 54.840 -0.207 0.000 0.821 48 L CB 0.243 42.244 42.059 -0.096 0.000 1.102 48 L HN 0.048 nan 8.230 nan 0.000 0.470 49 P HA -0.045 nan 4.420 nan 0.000 0.267 49 P C -0.254 177.038 177.300 -0.012 0.000 1.201 49 P CA -0.114 62.879 63.100 -0.179 0.000 0.775 49 P CB 0.334 31.877 31.700 -0.262 0.000 0.854 50 K N 0.212 120.632 120.400 0.033 0.000 2.442 50 K HA -0.063 4.259 4.320 0.003 0.000 0.198 50 K C 0.968 177.619 176.600 0.084 0.000 1.042 50 K CA 1.493 57.812 56.287 0.053 0.000 0.958 50 K CB -0.438 32.079 32.500 0.029 0.000 0.766 50 K HN 0.372 nan 8.250 nan 0.000 0.474 51 S N -0.632 115.147 115.700 0.131 0.000 2.568 51 S HA 0.119 4.591 4.470 0.003 0.000 0.232 51 S C -0.412 174.327 174.600 0.232 0.000 0.975 51 S CA -0.888 57.400 58.200 0.148 0.000 0.949 51 S CB -0.262 63.009 63.200 0.119 0.000 0.829 51 S HN 0.180 nan 8.310 nan 0.000 0.479 52 Y N 5.058 125.376 120.300 0.029 0.000 2.436 52 Y HA 0.378 4.929 4.550 0.003 0.000 0.336 52 Y C 0.821 176.752 175.900 0.052 0.000 1.049 52 Y CA -1.483 56.642 58.100 0.041 0.000 1.294 52 Y CB 0.319 38.804 38.460 0.043 0.000 1.179 52 Y HN 0.468 nan 8.280 nan 0.000 0.520 53 N N 2.146 120.866 118.700 0.034 0.000 2.538 53 N HA 0.088 4.830 4.740 0.003 0.000 0.292 53 N C 0.552 176.094 175.510 0.052 0.000 1.262 53 N CA -0.440 52.635 53.050 0.041 0.000 0.976 53 N CB 0.528 39.019 38.487 0.007 0.000 1.161 53 N HN 0.626 nan 8.380 nan 0.000 0.598 54 Q N -0.195 119.639 119.800 0.057 0.000 2.112 54 Q HA -0.188 4.154 4.340 0.003 0.000 0.206 54 Q C 1.219 177.277 176.000 0.097 0.000 0.987 54 Q CA 1.782 57.632 55.803 0.079 0.000 0.858 54 Q CB -0.497 28.269 28.738 0.047 0.000 0.905 54 Q HN 0.635 nan 8.270 nan 0.000 0.420 55 N N 0.701 119.428 118.700 0.045 0.000 2.084 55 N HA -0.129 4.613 4.740 0.003 0.000 0.190 55 N C 1.559 177.114 175.510 0.074 0.000 1.030 55 N CA 1.231 54.318 53.050 0.061 0.000 0.849 55 N CB 0.088 38.580 38.487 0.008 0.000 1.012 55 N HN 0.160 nan 8.380 nan 0.000 0.423 56 K N -0.016 120.340 120.400 -0.073 0.000 2.097 56 K HA -0.058 4.264 4.320 0.003 0.000 0.206 56 K C 1.850 178.447 176.600 -0.006 0.000 1.049 56 K CA 0.879 57.021 56.287 -0.242 0.000 0.933 56 K CB -0.157 31.830 32.500 -0.854 0.000 0.717 56 K HN 0.046 nan 8.250 nan 0.000 0.442 57 V N 0.734 120.738 119.914 0.150 0.000 2.307 57 V HA -0.269 3.852 4.120 0.003 0.000 0.245 57 V C 2.074 178.434 176.094 0.444 0.000 1.045 57 V CA 1.664 64.205 62.300 0.401 0.000 1.024 57 V CB -0.576 31.461 31.823 0.356 0.000 0.651 57 V HN 0.252 nan 8.190 nan 0.000 0.449 58 Y N 1.226 121.641 120.300 0.192 0.000 2.097 58 Y HA -0.304 4.248 4.550 0.003 0.000 0.282 58 Y C 2.702 178.697 175.900 0.158 0.000 1.152 58 Y CA 2.401 60.591 58.100 0.149 0.000 1.136 58 Y CB -0.341 38.152 38.460 0.056 0.000 0.975 58 Y HN 0.109 nan 8.280 nan 0.000 0.498 59 K N -1.044 119.477 120.400 0.201 0.000 2.077 59 K HA -0.344 3.978 4.320 0.003 0.000 0.213 59 K C 2.157 178.804 176.600 0.078 0.000 1.051 59 K CA 2.224 58.573 56.287 0.104 0.000 0.929 59 K CB -0.798 31.776 32.500 0.123 0.000 0.715 59 K HN 0.492 nan 8.250 nan 0.000 0.451 60 Y N -0.380 119.933 120.300 0.022 0.000 2.181 60 Y HA -0.176 4.376 4.550 0.003 0.000 0.288 60 Y C 1.582 177.372 175.900 -0.184 0.000 1.146 60 Y CA 1.787 59.837 58.100 -0.083 0.000 1.164 60 Y CB -0.065 38.323 38.460 -0.119 0.000 0.982 60 Y HN 0.046 nan 8.280 nan 0.000 0.515 61 F N 0.207 120.185 119.950 0.046 0.000 2.746 61 F HA 0.103 4.632 4.527 0.003 0.000 0.297 61 F C 2.073 177.822 175.800 -0.085 0.000 1.113 61 F CA 0.327 58.341 58.000 0.023 0.000 1.367 61 F CB -0.168 38.942 39.000 0.182 0.000 1.111 61 F HN -0.013 nan 8.300 nan 0.000 0.590 62 K N -0.314 119.954 120.400 -0.219 0.000 2.211 62 K HA -0.213 4.109 4.320 0.003 0.000 0.204 62 K C 1.270 177.706 176.600 -0.272 0.000 1.047 62 K CA 1.867 57.872 56.287 -0.470 0.000 0.935 62 K CB -0.657 31.292 32.500 -0.919 0.000 0.728 62 K HN 0.316 nan 8.250 nan 0.000 0.452 63 H N 0.010 119.012 119.070 -0.114 0.000 2.555 63 H HA 0.057 4.615 4.556 0.003 0.000 0.269 63 H C 1.762 177.058 175.328 -0.053 0.000 0.988 63 H CA 0.849 56.843 56.048 -0.090 0.000 1.178 63 H CB 0.000 29.681 29.762 -0.135 0.000 1.373 63 H HN 0.370 nan 8.280 nan 0.000 0.588 64 C N 0.114 119.466 119.300 0.087 0.000 2.446 64 C HA 0.290 4.752 4.460 0.003 0.000 0.279 64 C C 1.668 176.654 174.990 -0.007 0.000 1.366 64 C CA 0.724 59.760 59.018 0.030 0.000 1.763 64 C CB -0.459 27.318 27.740 0.062 0.000 1.929 64 C HN 0.716 nan 8.230 nan 0.000 0.509 65 G N -0.986 107.878 108.800 0.106 0.000 2.328 65 G HA2 0.356 4.318 3.960 0.003 0.000 0.299 65 G HA3 0.356 4.318 3.960 0.003 0.000 0.299 65 G C -3.401 171.627 174.900 0.213 0.000 1.435 65 G CA -0.906 44.266 45.100 0.119 0.000 0.865 65 G HN -0.156 nan 8.290 nan 0.000 0.601 66 P HA 0.326 nan 4.420 nan 0.000 0.261 66 P C -0.235 177.180 177.300 0.192 0.000 1.183 66 P CA 0.197 63.383 63.100 0.144 0.000 0.761 66 P CB 0.438 32.200 31.700 0.104 0.000 0.785 67 I N 4.143 124.780 120.570 0.112 0.000 2.354 67 I HA 0.239 4.410 4.170 0.003 0.000 0.292 67 I C 1.497 177.597 176.117 -0.029 0.000 0.989 67 I CA -0.425 60.854 61.300 -0.034 0.000 1.188 67 I CB 1.535 39.508 38.000 -0.045 0.000 1.342 67 I HN 0.351 nan 8.210 nan 0.000 0.457 68 I N 4.100 124.601 120.570 -0.116 0.000 2.628 68 I HA 0.035 4.207 4.170 0.003 0.000 0.255 68 I C 0.227 176.103 176.117 -0.401 0.000 1.119 68 I CA 0.420 61.595 61.300 -0.209 0.000 1.448 68 I CB 0.206 38.117 38.000 -0.149 0.000 1.133 68 I HN 0.579 nan 8.210 nan 0.000 0.438 69 H N -1.075 117.953 119.070 -0.070 0.000 2.865 69 H HA 0.484 5.041 4.556 0.003 0.000 0.362 69 H C -1.190 174.094 175.328 -0.073 0.000 1.114 69 H CA -0.566 55.448 56.048 -0.056 0.000 1.208 69 H CB 2.464 32.203 29.762 -0.039 0.000 1.727 69 H HN -0.297 nan 8.280 nan 0.000 0.534 70 V N 3.328 123.312 119.914 0.118 0.000 2.487 70 V HA 0.317 4.438 4.120 0.003 0.000 0.298 70 V C -0.563 175.570 176.094 0.065 0.000 1.028 70 V CA -0.661 61.680 62.300 0.069 0.000 0.860 70 V CB 1.645 33.530 31.823 0.103 0.000 0.991 70 V HN 0.777 nan 8.190 nan 0.000 0.427 71 D N 2.670 123.097 120.400 0.046 0.000 2.738 71 D HA 0.609 5.251 4.640 0.003 0.000 0.237 71 D C -1.294 175.047 176.300 0.069 0.000 1.123 71 D CA -0.260 53.767 54.000 0.043 0.000 0.856 71 D CB 3.213 44.022 40.800 0.016 0.000 1.552 71 D HN 0.286 nan 8.370 nan 0.000 0.480 72 V N 1.209 121.169 119.914 0.078 0.000 2.531 72 V HA 0.711 4.833 4.120 0.003 0.000 0.301 72 V C -0.745 175.410 176.094 0.103 0.000 1.034 72 V CA -0.363 62.004 62.300 0.111 0.000 0.865 72 V CB 1.641 33.535 31.823 0.120 0.000 0.995 72 V HN 0.732 nan 8.190 nan 0.000 0.424 73 A N 3.862 126.769 122.820 0.145 0.000 2.414 73 A HA 0.778 5.100 4.320 0.003 0.000 0.306 73 A C -0.918 176.753 177.584 0.144 0.000 1.054 73 A CA -0.724 51.387 52.037 0.123 0.000 0.724 73 A CB 1.245 20.303 19.000 0.097 0.000 1.267 73 A HN 0.738 nan 8.150 nan 0.000 0.418 74 D N 1.857 122.293 120.400 0.060 0.000 2.443 74 D HA 0.348 4.989 4.640 0.003 0.000 0.239 74 D C 1.136 177.415 176.300 -0.034 0.000 1.136 74 D CA 0.847 54.836 54.000 -0.018 0.000 0.879 74 D CB 0.834 41.611 40.800 -0.037 0.000 1.195 74 D HN 0.614 nan 8.370 nan 0.000 0.443 75 S N 1.715 117.232 115.700 -0.305 0.000 2.596 75 S HA 0.038 4.510 4.470 0.003 0.000 0.260 75 S C 1.255 175.734 174.600 -0.202 0.000 1.336 75 S CA -0.804 57.131 58.200 -0.442 0.000 0.993 75 S CB 0.632 62.918 63.200 -1.523 0.000 0.923 75 S HN 0.277 nan 8.310 nan 0.000 0.567 76 L N 1.176 122.334 121.223 -0.107 0.000 1.971 76 L HA -0.037 4.305 4.340 0.003 0.000 0.215 76 L C 2.365 179.193 176.870 -0.070 0.000 1.072 76 L CA 1.969 56.777 54.840 -0.053 0.000 0.758 76 L CB -1.472 40.581 42.059 -0.009 0.000 0.889 76 L HN 0.789 nan 8.230 nan 0.000 0.433 77 K N -0.872 119.478 120.400 -0.084 0.000 2.525 77 K HA -0.093 4.229 4.320 0.003 0.000 0.192 77 K C 0.609 177.160 176.600 -0.081 0.000 1.029 77 K CA 0.063 56.314 56.287 -0.060 0.000 1.029 77 K CB 0.132 32.616 32.500 -0.027 0.000 0.814 77 K HN 0.038 nan 8.250 nan 0.000 0.503 78 K N 0.121 120.438 120.400 -0.138 0.000 3.391 78 K HA -0.156 4.166 4.320 0.003 0.000 0.307 78 K C -0.043 176.494 176.600 -0.105 0.000 1.304 78 K CA 1.075 57.289 56.287 -0.121 0.000 0.904 78 K CB -1.602 30.860 32.500 -0.063 0.000 1.293 78 K HN 0.421 nan 8.250 nan 0.000 0.470 79 N N -0.073 118.557 118.700 -0.116 0.000 2.299 79 N HA 0.159 4.901 4.740 0.003 0.000 0.187 79 N C 0.397 175.943 175.510 0.059 0.000 1.099 79 N CA 0.645 53.685 53.050 -0.017 0.000 0.867 79 N CB -0.042 38.467 38.487 0.037 0.000 0.974 79 N HN 0.351 nan 8.380 nan 0.000 0.477 80 F N -1.570 118.322 119.950 -0.097 0.000 2.715 80 F HA 0.669 5.198 4.527 0.003 0.000 0.318 80 F C -0.989 174.720 175.800 -0.152 0.000 1.141 80 F CA -1.545 56.366 58.000 -0.148 0.000 0.950 80 F CB 1.291 40.156 39.000 -0.224 0.000 1.374 80 F HN -0.351 nan 8.300 nan 0.000 0.477 81 R N 0.853 121.428 120.500 0.126 0.000 2.670 81 R HA 0.584 4.926 4.340 0.003 0.000 0.289 81 R C -1.805 174.574 176.300 0.132 0.000 0.965 81 R CA -0.739 55.396 56.100 0.059 0.000 0.899 81 R CB 2.120 32.485 30.300 0.107 0.000 1.173 81 R HN 0.556 nan 8.270 nan 0.000 0.456 82 F N 0.571 120.627 119.950 0.177 0.000 2.380 82 F HA 0.652 5.181 4.527 0.003 0.000 0.321 82 F C 0.552 176.417 175.800 0.109 0.000 1.103 82 F CA -0.332 57.772 58.000 0.174 0.000 1.067 82 F CB 1.554 40.633 39.000 0.132 0.000 1.265 82 F HN 0.512 nan 8.300 nan 0.000 0.517 83 A N 1.716 124.717 122.820 0.302 0.000 2.515 83 A HA 0.719 5.041 4.320 0.003 0.000 0.298 83 A C -1.218 176.425 177.584 0.097 0.000 1.059 83 A CA -0.843 51.295 52.037 0.167 0.000 0.698 83 A CB 1.738 20.819 19.000 0.135 0.000 1.289 83 A HN 0.754 nan 8.150 nan 0.000 0.404 84 R N 1.838 122.368 120.500 0.050 0.000 2.343 84 R HA 0.672 5.014 4.340 0.003 0.000 0.320 84 R C -1.717 174.560 176.300 -0.038 0.000 0.956 84 R CA -0.396 55.710 56.100 0.010 0.000 0.836 84 R CB 0.558 30.868 30.300 0.016 0.000 1.151 84 R HN 0.658 nan 8.270 nan 0.000 0.450 85 I N 3.126 123.631 120.570 -0.108 0.000 2.389 85 I HA 0.252 4.424 4.170 0.003 0.000 0.288 85 I C -0.302 175.666 176.117 -0.249 0.000 0.999 85 I CA -0.482 60.668 61.300 -0.251 0.000 1.129 85 I CB 2.020 39.733 38.000 -0.478 0.000 1.288 85 I HN 0.525 nan 8.210 nan 0.000 0.444 86 E N 6.408 126.474 120.200 -0.224 0.000 2.113 86 E HA 0.433 4.784 4.350 0.003 0.000 0.273 86 E C -1.319 175.160 176.600 -0.203 0.000 0.924 86 E CA -0.606 55.741 56.400 -0.088 0.000 0.764 86 E CB 0.919 30.659 29.700 0.067 0.000 1.104 86 E HN 0.317 nan 8.360 nan 0.000 0.406 87 F N 1.842 121.823 119.950 0.051 0.000 2.377 87 F HA 0.333 4.862 4.527 0.003 0.000 0.328 87 F C 1.416 177.248 175.800 0.052 0.000 1.094 87 F CA -0.261 57.765 58.000 0.044 0.000 1.093 87 F CB 1.191 40.210 39.000 0.031 0.000 1.214 87 F HN 0.637 nan 8.300 nan 0.000 0.518 88 A N 2.389 125.349 122.820 0.233 0.000 1.902 88 A HA -0.016 4.306 4.320 0.003 0.000 0.217 88 A C 0.856 178.536 177.584 0.160 0.000 1.181 88 A CA 1.252 53.377 52.037 0.148 0.000 0.623 88 A CB -0.242 18.826 19.000 0.112 0.000 0.818 88 A HN 0.751 nan 8.150 nan 0.000 0.443 89 R N -3.827 116.785 120.500 0.187 0.000 2.744 89 R HA 0.429 4.771 4.340 0.003 0.000 0.279 89 R C 0.305 176.706 176.300 0.170 0.000 0.977 89 R CA -0.635 55.561 56.100 0.161 0.000 0.906 89 R CB 0.745 31.114 30.300 0.114 0.000 1.197 89 R HN 0.244 nan 8.270 nan 0.000 0.463 90 Y N 2.343 122.677 120.300 0.057 0.000 2.181 90 Y HA -0.332 4.220 4.550 0.003 0.000 0.284 90 Y C 1.686 177.578 175.900 -0.013 0.000 1.179 90 Y CA 2.650 60.778 58.100 0.046 0.000 1.179 90 Y CB -0.002 38.486 38.460 0.046 0.000 0.973 90 Y HN 0.765 nan 8.280 nan 0.000 0.519 91 D N -1.512 118.828 120.400 -0.100 0.000 2.269 91 D HA -0.071 4.571 4.640 0.003 0.000 0.208 91 D C 2.335 178.446 176.300 -0.315 0.000 0.963 91 D CA 1.112 54.977 54.000 -0.225 0.000 0.864 91 D CB -1.335 39.419 40.800 -0.076 0.000 0.936 91 D HN 0.426 nan 8.370 nan 0.000 0.505 92 G N 0.925 109.533 108.800 -0.321 0.000 2.421 92 G HA2 -0.173 3.789 3.960 0.003 0.000 0.216 92 G HA3 -0.173 3.789 3.960 0.003 0.000 0.216 92 G C 1.804 175.884 174.900 -1.367 0.000 1.171 92 G CA 1.580 46.279 45.100 -0.667 0.000 0.775 92 G HN 0.501 nan 8.290 nan 0.000 0.543 93 A N 0.533 122.754 122.820 -0.999 0.000 1.877 93 A HA 0.103 4.425 4.320 0.003 0.000 0.216 93 A C 2.438 179.692 177.584 -0.550 0.000 1.186 93 A CA 1.212 52.826 52.037 -0.705 0.000 0.620 93 A CB -0.465 18.431 19.000 -0.173 0.000 0.822 93 A HN 0.332 nan 8.150 nan 0.000 0.443 94 L N -0.824 120.069 121.223 -0.551 0.000 2.012 94 L HA -0.268 4.074 4.340 0.003 0.000 0.210 94 L C 3.106 179.802 176.870 -0.290 0.000 1.073 94 L CA 1.529 56.118 54.840 -0.418 0.000 0.748 94 L CB -0.699 41.101 42.059 -0.431 0.000 0.891 94 L HN 0.498 nan 8.230 nan 0.000 0.431 95 A N -0.370 122.264 122.820 -0.310 0.000 1.930 95 A HA -0.119 4.202 4.320 0.003 0.000 0.217 95 A C 2.493 180.001 177.584 -0.127 0.000 1.175 95 A CA 1.540 53.457 52.037 -0.200 0.000 0.627 95 A CB -0.514 18.372 19.000 -0.189 0.000 0.815 95 A HN 0.442 nan 8.150 nan 0.000 0.443 96 A N -0.026 122.685 122.820 -0.182 0.000 1.902 96 A HA -0.085 4.236 4.320 0.003 0.000 0.217 96 A C 2.075 179.731 177.584 0.121 0.000 1.181 96 A CA 1.495 53.609 52.037 0.129 0.000 0.623 96 A CB -0.596 18.478 19.000 0.124 0.000 0.818 96 A HN 0.470 nan 8.150 nan 0.000 0.443 97 I N 0.465 120.997 120.570 -0.063 0.000 2.264 97 I HA -0.265 3.907 4.170 0.003 0.000 0.248 97 I C 2.791 178.904 176.117 -0.006 0.000 1.111 97 I CA 1.863 63.122 61.300 -0.067 0.000 1.382 97 I CB -0.363 37.525 38.000 -0.188 0.000 1.060 97 I HN 0.562 nan 8.210 nan 0.000 0.418 98 T N -1.442 113.102 114.554 -0.017 0.000 2.996 98 T HA -0.153 4.199 4.350 0.003 0.000 0.271 98 T C 1.565 176.287 174.700 0.036 0.000 1.126 98 T CA 0.844 62.946 62.100 0.003 0.000 1.103 98 T CB -0.239 68.615 68.868 -0.022 0.000 0.870 98 T HN 0.179 nan 8.240 nan 0.000 0.528 99 K N 1.250 121.697 120.400 0.079 0.000 2.487 99 K HA 0.165 4.487 4.320 0.003 0.000 0.192 99 K C 1.006 177.676 176.600 0.115 0.000 1.027 99 K CA 0.054 56.412 56.287 0.119 0.000 1.054 99 K CB -0.242 32.381 32.500 0.204 0.000 0.824 99 K HN 0.381 nan 8.250 nan 0.000 0.510 100 T N 0.542 115.136 114.554 0.066 0.000 2.898 100 T HA 0.003 4.355 4.350 0.003 0.000 0.301 100 T C 0.443 175.143 174.700 -0.000 0.000 1.049 100 T CA 0.090 62.171 62.100 -0.032 0.000 1.095 100 T CB 0.170 68.984 68.868 -0.090 0.000 0.976 100 T HN 0.451 nan 8.240 nan 0.000 0.539 101 H N -0.039 119.036 119.070 0.008 0.000 3.141 101 H HA -0.124 4.434 4.556 0.003 0.000 0.260 101 H C 0.389 175.709 175.328 -0.013 0.000 1.132 101 H CA 0.952 56.992 56.048 -0.012 0.000 1.171 101 H CB -1.100 28.656 29.762 -0.011 0.000 1.274 101 H HN 0.559 nan 8.280 nan 0.000 0.329 102 K N 0.839 121.276 120.400 0.062 0.000 2.126 102 K HA 0.455 4.777 4.320 0.003 0.000 0.257 102 K C 0.547 177.138 176.600 -0.014 0.000 1.007 102 K CA -0.535 55.777 56.287 0.043 0.000 0.928 102 K CB 1.702 34.248 32.500 0.077 0.000 1.013 102 K HN -0.153 nan 8.250 nan 0.000 0.473 103 V N 2.513 122.414 119.914 -0.022 0.000 2.432 103 V HA 0.184 4.305 4.120 0.003 0.000 0.275 103 V C -0.265 175.757 176.094 -0.119 0.000 1.043 103 V CA -0.653 61.605 62.300 -0.070 0.000 0.925 103 V CB 1.393 33.186 31.823 -0.050 0.000 0.985 103 V HN 0.390 nan 8.190 nan 0.000 0.466 104 V N 4.946 124.729 119.914 -0.218 0.000 2.407 104 V HA 0.823 4.945 4.120 0.003 0.000 0.291 104 V C 0.843 176.760 176.094 -0.297 0.000 1.018 104 V CA 0.528 62.630 62.300 -0.331 0.000 0.842 104 V CB 0.561 32.023 31.823 -0.602 0.000 0.996 104 V HN 1.211 nan 8.190 nan 0.000 0.426 105 G N 4.722 113.418 108.800 -0.172 0.000 2.543 105 G HA2 -0.249 3.713 3.960 0.003 0.000 0.286 105 G HA3 -0.249 3.713 3.960 0.003 0.000 0.286 105 G C 0.408 175.253 174.900 -0.093 0.000 1.153 105 G CA 0.606 45.638 45.100 -0.114 0.000 0.968 105 G HN 0.604 nan 8.290 nan 0.000 0.544 106 Q N 1.197 120.936 119.800 -0.101 0.000 2.194 106 Q HA 0.230 4.572 4.340 0.003 0.000 0.214 106 Q C 0.013 175.956 176.000 -0.095 0.000 0.838 106 Q CA -0.051 55.707 55.803 -0.075 0.000 0.972 106 Q CB 0.700 29.408 28.738 -0.050 0.000 1.131 106 Q HN 0.474 nan 8.270 nan 0.000 0.498 107 N N 1.607 120.222 118.700 -0.142 0.000 2.399 107 N HA 0.122 4.864 4.740 0.003 0.000 0.295 107 N C -0.832 174.584 175.510 -0.158 0.000 1.048 107 N CA -0.285 52.669 53.050 -0.161 0.000 0.886 107 N CB 1.498 39.857 38.487 -0.213 0.000 1.185 107 N HN 0.073 nan 8.380 nan 0.000 0.487 108 E N 2.544 122.663 120.200 -0.135 0.000 2.223 108 E HA 0.203 4.555 4.350 0.003 0.000 0.282 108 E C -0.173 176.329 176.600 -0.164 0.000 1.046 108 E CA -0.512 55.822 56.400 -0.110 0.000 0.857 108 E CB 0.429 30.096 29.700 -0.054 0.000 1.055 108 E HN 0.579 nan 8.360 nan 0.000 0.409 109 I N 1.230 121.706 120.570 -0.157 0.000 2.797 109 I HA 0.482 4.654 4.170 0.003 0.000 0.310 109 I C -0.681 175.320 176.117 -0.193 0.000 0.990 109 I CA -1.056 60.139 61.300 -0.176 0.000 1.228 109 I CB 1.084 39.011 38.000 -0.122 0.000 1.406 109 I HN 0.368 nan 8.210 nan 0.000 0.534 110 I N 4.029 124.487 120.570 -0.186 0.000 2.465 110 I HA 0.451 4.623 4.170 0.003 0.000 0.291 110 I C -0.589 175.484 176.117 -0.073 0.000 1.014 110 I CA -0.530 60.647 61.300 -0.204 0.000 1.093 110 I CB 1.987 39.866 38.000 -0.201 0.000 1.267 110 I HN 0.341 nan 8.210 nan 0.000 0.431 111 V N 4.908 124.788 119.914 -0.056 0.000 2.540 111 V HA 0.838 4.960 4.120 0.003 0.000 0.302 111 V C -0.361 175.714 176.094 -0.031 0.000 1.035 111 V CA -0.430 61.873 62.300 0.006 0.000 0.873 111 V CB 1.685 33.561 31.823 0.089 0.000 0.992 111 V HN 0.862 nan 8.190 nan 0.000 0.428 112 S N 2.472 118.155 115.700 -0.028 0.000 2.596 112 S HA 0.546 5.018 4.470 0.003 0.000 0.270 112 S C -0.965 173.610 174.600 -0.042 0.000 1.155 112 S CA -0.984 57.193 58.200 -0.039 0.000 0.827 112 S CB 1.506 64.724 63.200 0.030 0.000 1.130 112 S HN 0.664 nan 8.310 nan 0.000 0.467 113 H N 0.669 119.776 119.070 0.061 0.000 2.964 113 H HA 0.264 4.822 4.556 0.003 0.000 0.328 113 H C -0.526 174.844 175.328 0.070 0.000 1.030 113 H CA 0.153 56.247 56.048 0.077 0.000 1.445 113 H CB 0.794 30.610 29.762 0.091 0.000 1.449 113 H HN 0.500 nan 8.280 nan 0.000 0.581 114 L N 4.018 125.357 121.223 0.195 0.000 2.262 114 L HA 0.267 4.609 4.340 0.003 0.000 0.288 114 L C 0.067 177.012 176.870 0.125 0.000 1.035 114 L CA -0.078 54.839 54.840 0.127 0.000 0.820 114 L CB 1.197 43.311 42.059 0.092 0.000 1.204 114 L HN 0.684 nan 8.230 nan 0.000 0.424 115 T N 1.759 116.373 114.554 0.099 0.000 2.933 115 T HA 0.417 4.768 4.350 0.003 0.000 0.305 115 T C -0.165 174.572 174.700 0.061 0.000 1.092 115 T CA -0.160 61.988 62.100 0.081 0.000 1.008 115 T CB 1.037 69.948 68.868 0.072 0.000 1.102 115 T HN 0.747 nan 8.240 nan 0.000 0.469 116 E N 1.256 121.490 120.200 0.056 0.000 2.539 116 E HA -0.190 4.162 4.350 0.003 0.000 0.253 116 E C -0.071 176.557 176.600 0.046 0.000 1.145 116 E CA 0.639 57.069 56.400 0.050 0.000 0.738 116 E CB -2.162 27.562 29.700 0.039 0.000 1.308 116 E HN 0.648 nan 8.360 nan 0.000 0.409 117 C N 0.530 119.861 119.300 0.051 0.000 2.647 117 C HA 0.167 4.628 4.460 0.003 0.000 0.296 117 C C 0.642 175.665 174.990 0.055 0.000 1.403 117 C CA -0.249 58.792 59.018 0.040 0.000 1.781 117 C CB -0.515 27.240 27.740 0.025 0.000 2.464 117 C HN 0.241 nan 8.230 nan 0.000 0.559 118 T N 2.868 117.472 114.554 0.083 0.000 2.779 118 T HA 0.641 4.993 4.350 0.003 0.000 0.280 118 T C -0.402 174.382 174.700 0.139 0.000 0.987 118 T CA -0.163 62.022 62.100 0.142 0.000 0.966 118 T CB 1.143 70.124 68.868 0.189 0.000 0.933 118 T HN 0.396 nan 8.240 nan 0.000 0.442 119 L N 0.639 121.934 121.223 0.120 0.000 2.333 119 L HA 0.938 5.280 4.340 0.003 0.000 0.263 119 L C -0.518 176.362 176.870 0.016 0.000 1.014 119 L CA -1.140 53.697 54.840 -0.004 0.000 0.820 119 L CB 1.546 43.539 42.059 -0.109 0.000 1.352 119 L HN 0.724 nan 8.230 nan 0.000 0.421 123 N N 0.356 118.739 118.700 -0.528 0.000 2.725 123 N HA -0.134 4.608 4.740 0.003 0.000 0.249 123 N C -0.392 174.910 175.510 -0.347 0.000 1.103 123 N CA 1.354 54.205 53.050 -0.331 0.000 0.707 123 N CB -1.746 36.710 38.487 -0.051 0.000 1.043 123 N HN 0.528 nan 8.380 nan 0.000 0.553 124 F N -1.552 118.277 119.950 -0.202 0.000 2.378 124 F HA 0.726 5.255 4.527 0.004 0.000 0.319 124 F C -1.610 173.799 175.800 -0.652 0.000 1.155 124 F CA -2.941 54.826 58.000 -0.389 0.000 1.157 124 F CB -0.797 38.023 39.000 -0.300 0.000 1.252 124 F HN -0.125 nan 8.300 nan 0.000 0.550 125 P HA 0.051 nan 4.420 nan 0.000 0.264 125 P C -2.058 175.163 177.300 -0.132 0.000 1.183 125 P CA -0.513 62.313 63.100 -0.458 0.000 0.763 125 P CB 0.139 31.700 31.700 -0.232 0.000 0.807 126 P HA -0.209 nan 4.420 nan 0.000 0.216 126 P C 1.207 178.560 177.300 0.088 0.000 1.150 126 P CA 1.745 64.845 63.100 0.001 0.000 0.843 126 P CB -0.282 31.418 31.700 0.001 0.000 0.787 127 S N -3.739 112.023 115.700 0.104 0.000 2.607 127 S HA -0.064 4.408 4.470 0.003 0.000 0.224 127 S C 0.613 175.323 174.600 0.184 0.000 0.969 127 S CA -0.151 58.123 58.200 0.124 0.000 0.927 127 S CB -1.162 62.108 63.200 0.116 0.000 0.772 127 S HN -0.025 nan 8.310 nan 0.000 0.533 128 Y N 4.337 124.630 120.300 -0.011 0.000 2.569 128 Y HA 0.275 4.827 4.550 0.003 0.000 0.332 128 Y C 1.393 177.213 175.900 -0.133 0.000 1.120 128 Y CA -0.573 57.469 58.100 -0.097 0.000 1.416 128 Y CB 0.062 38.403 38.460 -0.198 0.000 1.210 128 Y HN 0.346 nan 8.280 nan 0.000 0.528 129 T N -0.173 114.287 114.554 -0.157 0.000 2.897 129 T HA 0.177 4.529 4.350 0.003 0.000 0.278 129 T C 1.085 175.654 174.700 -0.219 0.000 0.981 129 T CA -0.718 61.294 62.100 -0.145 0.000 0.973 129 T CB 1.277 70.075 68.868 -0.116 0.000 1.092 129 T HN 0.712 nan 8.240 nan 0.000 0.543 130 Q N 0.026 119.735 119.800 -0.151 0.000 2.234 130 Q HA -0.220 4.122 4.340 0.003 0.000 0.206 130 Q C 2.262 178.167 176.000 -0.157 0.000 0.980 130 Q CA 1.537 57.253 55.803 -0.144 0.000 0.869 130 Q CB -0.169 28.520 28.738 -0.081 0.000 0.912 130 Q HN 0.760 nan 8.270 nan 0.000 0.436 131 R N 0.504 120.909 120.500 -0.158 0.000 2.073 131 R HA -0.156 4.186 4.340 0.003 0.000 0.234 131 R C 1.609 177.766 176.300 -0.238 0.000 1.134 131 R CA 2.374 58.378 56.100 -0.160 0.000 0.952 131 R CB -0.420 29.800 30.300 -0.132 0.000 0.850 131 R HN 0.434 nan 8.270 nan 0.000 0.433 132 N N 0.354 118.825 118.700 -0.383 0.000 2.037 132 N HA -0.187 4.554 4.740 0.003 0.000 0.196 132 N C 1.628 176.858 175.510 -0.468 0.000 1.034 132 N CA 1.973 54.634 53.050 -0.648 0.000 0.861 132 N CB -0.214 37.398 38.487 -1.458 0.000 1.039 132 N HN 0.170 nan 8.380 nan 0.000 0.427 133 I N 1.002 121.356 120.570 -0.360 0.000 2.208 133 I HA -0.247 3.925 4.170 0.003 0.000 0.245 133 I C 2.418 178.471 176.117 -0.106 0.000 1.097 133 I CA 1.284 62.479 61.300 -0.176 0.000 1.363 133 I CB -1.027 36.864 38.000 -0.182 0.000 1.051 133 I HN 0.257 nan 8.210 nan 0.000 0.413 134 R N 0.987 121.417 120.500 -0.117 0.000 2.096 134 R HA -0.177 4.165 4.340 0.003 0.000 0.235 134 R C 1.846 178.106 176.300 -0.066 0.000 1.127 134 R CA 1.609 57.664 56.100 -0.075 0.000 0.968 134 R CB -0.046 30.212 30.300 -0.071 0.000 0.861 134 R HN 0.349 nan 8.270 nan 0.000 0.440 135 D N 0.681 121.024 120.400 -0.096 0.000 2.144 135 D HA -0.166 4.476 4.640 0.003 0.000 0.200 135 D C 2.003 178.282 176.300 -0.034 0.000 0.978 135 D CA 0.865 54.822 54.000 -0.071 0.000 0.833 135 D CB -0.106 40.634 40.800 -0.099 0.000 0.961 135 D HN 0.275 nan 8.370 nan 0.000 0.470 136 L N 0.207 121.416 121.223 -0.024 0.000 1.971 136 L HA -0.226 4.116 4.340 0.003 0.000 0.215 136 L C 2.423 179.303 176.870 0.017 0.000 1.072 136 L CA 0.871 55.725 54.840 0.023 0.000 0.758 136 L CB -0.291 41.805 42.059 0.061 0.000 0.889 136 L HN 0.068 nan 8.230 nan 0.000 0.433 137 L N -0.462 120.765 121.223 0.007 0.000 2.191 137 L HA -0.240 4.101 4.340 0.003 0.000 0.212 137 L C 2.526 179.409 176.870 0.021 0.000 1.103 137 L CA 1.609 56.458 54.840 0.016 0.000 0.769 137 L CB -0.685 41.377 42.059 0.006 0.000 0.908 137 L HN 0.357 nan 8.230 nan 0.000 0.438 138 Q N -0.517 119.287 119.800 0.006 0.000 2.049 138 Q HA -0.200 4.142 4.340 0.003 0.000 0.198 138 Q C 1.721 177.732 176.000 0.019 0.000 0.971 138 Q CA 1.701 57.508 55.803 0.007 0.000 0.833 138 Q CB -0.126 28.607 28.738 -0.009 0.000 0.896 138 Q HN 0.380 nan 8.270 nan 0.000 0.434 139 D N 0.840 121.251 120.400 0.019 0.000 2.220 139 D HA -0.191 4.450 4.640 0.003 0.000 0.198 139 D C 1.415 177.742 176.300 0.044 0.000 1.001 139 D CA 1.744 55.760 54.000 0.027 0.000 0.875 139 D CB -0.173 40.642 40.800 0.026 0.000 0.921 139 D HN 0.703 nan 8.370 nan 0.000 0.454 140 I N -3.338 117.269 120.570 0.062 0.000 3.889 140 I HA 0.220 4.392 4.170 0.003 0.000 0.332 140 I C -0.494 175.715 176.117 0.153 0.000 1.493 140 I CA -0.421 60.951 61.300 0.119 0.000 1.158 140 I CB -0.015 38.053 38.000 0.114 0.000 1.117 140 I HN -0.310 nan 8.210 nan 0.000 0.411 141 N N 1.406 120.154 118.700 0.080 0.000 2.725 141 N HA -0.128 4.614 4.740 0.003 0.000 0.251 141 N C -0.747 174.788 175.510 0.041 0.000 1.031 141 N CA 0.595 53.674 53.050 0.049 0.000 0.720 141 N CB -1.128 37.379 38.487 0.033 0.000 0.930 141 N HN 0.366 nan 8.380 nan 0.000 0.543 142 V N 0.677 120.619 119.914 0.047 0.000 2.444 142 V HA 0.337 4.458 4.120 0.003 0.000 0.294 142 V C 0.624 176.713 176.094 -0.009 0.000 1.022 142 V CA -0.866 61.449 62.300 0.025 0.000 0.850 142 V CB 2.273 34.135 31.823 0.064 0.000 0.992 142 V HN -0.008 nan 8.190 nan 0.000 0.426 143 V N 4.558 124.445 119.914 -0.045 0.000 2.572 143 V HA 0.435 4.557 4.120 0.003 0.000 0.291 143 V C 0.769 176.811 176.094 -0.085 0.000 1.039 143 V CA -0.032 62.227 62.300 -0.067 0.000 1.055 143 V CB 1.350 33.098 31.823 -0.124 0.000 0.969 143 V HN 0.984 nan 8.190 nan 0.000 0.482 144 A N 5.108 127.897 122.820 -0.051 0.000 2.252 144 A HA 0.542 4.864 4.320 0.003 0.000 0.309 144 A C 0.560 178.119 177.584 -0.042 0.000 1.285 144 A CA -0.421 51.590 52.037 -0.042 0.000 0.900 144 A CB 0.673 19.660 19.000 -0.022 0.000 1.157 144 A HN 0.784 nan 8.150 nan 0.000 0.536 145 L N 2.858 124.048 121.223 -0.056 0.000 2.072 145 L HA 0.093 4.435 4.340 0.003 0.000 0.205 145 L C 1.024 177.891 176.870 -0.005 0.000 1.079 145 L CA 2.363 57.178 54.840 -0.041 0.000 0.752 145 L CB -0.328 41.693 42.059 -0.064 0.000 0.906 145 L HN 0.849 nan 8.230 nan 0.000 0.436 146 S N -1.883 113.815 115.700 -0.003 0.000 2.565 146 S HA 0.641 5.112 4.470 0.003 0.000 0.269 146 S C -0.841 173.769 174.600 0.016 0.000 1.153 146 S CA -0.770 57.430 58.200 -0.000 0.000 0.835 146 S CB 1.470 64.662 63.200 -0.013 0.000 1.122 146 S HN -0.006 nan 8.310 nan 0.000 0.462 147 I N 1.778 122.354 120.570 0.010 0.000 2.497 147 I HA 0.450 4.622 4.170 0.003 0.000 0.284 147 I C -0.332 175.800 176.117 0.026 0.000 1.060 147 I CA -0.619 60.697 61.300 0.027 0.000 1.071 147 I CB 1.952 39.948 38.000 -0.007 0.000 1.216 147 I HN 0.821 nan 8.210 nan 0.000 0.442 148 R N 7.617 128.158 120.500 0.069 0.000 2.393 148 R HA 0.856 5.197 4.340 0.003 0.000 0.310 148 R C -1.854 174.490 176.300 0.074 0.000 0.968 148 R CA -0.713 55.417 56.100 0.050 0.000 0.867 148 R CB 2.323 32.632 30.300 0.016 0.000 1.124 148 R HN 0.633 nan 8.270 nan 0.000 0.450 149 L N 4.148 125.388 121.223 0.030 0.000 2.543 149 L HA 0.414 4.756 4.340 0.003 0.000 0.265 149 L C -2.431 174.446 176.870 0.012 0.000 0.945 149 L CA -2.196 52.660 54.840 0.026 0.000 0.869 149 L CB 2.844 44.915 42.059 0.021 0.000 1.294 149 L HN 0.690 nan 8.230 nan 0.000 0.405 150 P HA -0.005 nan 4.420 nan 0.000 0.256 150 P C -0.175 177.216 177.300 0.152 0.000 1.173 150 P CA 0.603 63.713 63.100 0.016 0.000 0.768 150 P CB 0.503 32.162 31.700 -0.069 0.000 0.758 151 S N 2.220 118.088 115.700 0.280 0.000 2.569 151 S HA -0.002 4.469 4.470 0.003 0.000 0.274 151 S C 1.514 176.203 174.600 0.149 0.000 1.353 151 S CA -0.571 57.748 58.200 0.199 0.000 1.023 151 S CB 0.196 63.497 63.200 0.169 0.000 0.876 151 S HN 0.241 nan 8.310 nan 0.000 0.540 152 L N 3.702 124.947 121.223 0.038 0.000 2.079 152 L HA -0.051 4.291 4.340 0.003 0.000 0.210 152 L C 2.476 179.311 176.870 -0.058 0.000 1.081 152 L CA 1.674 56.519 54.840 0.009 0.000 0.752 152 L CB -0.847 41.207 42.059 -0.009 0.000 0.896 152 L HN 0.647 nan 8.230 nan 0.000 0.433 153 R N -1.549 118.832 120.500 -0.198 0.000 2.244 153 R HA -0.228 4.114 4.340 0.003 0.000 0.252 153 R C 1.840 177.881 176.300 -0.433 0.000 1.177 153 R CA 1.537 57.396 56.100 -0.401 0.000 1.004 153 R CB -0.535 29.335 30.300 -0.715 0.000 0.873 153 R HN 0.308 nan 8.270 nan 0.000 0.469 154 F N -0.670 119.273 119.950 -0.012 0.000 2.678 154 F HA 0.136 4.665 4.527 0.003 0.000 0.291 154 F C 0.972 176.761 175.800 -0.017 0.000 1.123 154 F CA -0.217 57.773 58.000 -0.016 0.000 1.395 154 F CB -0.231 38.755 39.000 -0.024 0.000 1.121 154 F HN -0.017 nan 8.300 nan 0.000 0.592 155 N N 0.662 119.444 118.700 0.137 0.000 2.714 155 N HA -0.201 4.541 4.740 0.003 0.000 0.250 155 N C -0.487 175.062 175.510 0.064 0.000 1.117 155 N CA 0.861 53.956 53.050 0.075 0.000 0.719 155 N CB -1.699 36.814 38.487 0.044 0.000 1.081 155 N HN 0.085 nan 8.380 nan 0.000 0.557 156 T N 0.427 115.030 114.554 0.081 0.000 2.903 156 T HA -0.011 4.341 4.350 0.003 0.000 0.299 156 T C 0.588 175.274 174.700 -0.025 0.000 1.041 156 T CA 0.741 62.849 62.100 0.014 0.000 1.138 156 T CB 0.550 69.398 68.868 -0.033 0.000 1.040 156 T HN 0.425 nan 8.240 nan 0.000 0.524 157 S N 3.317 118.987 115.700 -0.050 0.000 2.548 157 S HA 0.180 4.652 4.470 0.003 0.000 0.277 157 S C 0.756 175.275 174.600 -0.135 0.000 1.315 157 S CA -0.785 57.363 58.200 -0.087 0.000 1.050 157 S CB -0.061 63.082 63.200 -0.094 0.000 0.918 157 S HN 0.776 nan 8.310 nan 0.000 0.497 158 R N 1.098 121.502 120.500 -0.160 0.000 3.416 158 R HA -0.181 4.161 4.340 0.003 0.000 0.263 158 R C -0.089 176.180 176.300 -0.052 0.000 1.053 158 R CA 0.558 56.549 56.100 -0.181 0.000 0.705 158 R CB -2.126 27.866 30.300 -0.514 0.000 1.124 158 R HN 0.759 nan 8.270 nan 0.000 0.444 159 R N 1.544 121.990 120.500 -0.089 0.000 2.502 159 R HA 0.125 4.466 4.340 0.003 0.000 0.292 159 R C -0.037 176.217 176.300 -0.077 0.000 0.998 159 R CA 0.535 56.582 56.100 -0.088 0.000 1.056 159 R CB 0.219 30.500 30.300 -0.032 0.000 0.939 159 R HN 0.276 nan 8.270 nan 0.000 0.411 160 F N 1.678 121.614 119.950 -0.023 0.000 2.588 160 F HA 0.786 5.315 4.527 0.002 0.000 0.314 160 F C -1.313 174.607 175.800 0.199 0.000 1.069 160 F CA -1.261 56.748 58.000 0.015 0.000 0.931 160 F CB 1.574 40.521 39.000 -0.089 0.000 1.260 160 F HN 0.463 nan 8.300 nan 0.000 0.465 161 A N 2.021 125.121 122.820 0.467 0.000 2.343 161 A HA 0.687 5.009 4.320 0.003 0.000 0.316 161 A C -2.084 175.663 177.584 0.271 0.000 1.104 161 A CA -0.648 51.590 52.037 0.335 0.000 0.768 161 A CB 0.510 19.699 19.000 0.315 0.000 1.213 161 A HN 0.777 nan 8.150 nan 0.000 0.456 162 Y N 1.397 121.873 120.300 0.294 0.000 2.313 162 Y HA 0.550 5.102 4.550 0.002 0.000 0.332 162 Y C 0.152 176.142 175.900 0.150 0.000 1.071 162 Y CA 0.291 58.545 58.100 0.257 0.000 1.169 162 Y CB 1.315 39.908 38.460 0.222 0.000 1.192 162 Y HN 0.487 nan 8.280 nan 0.000 0.487 163 I N 3.604 124.329 120.570 0.257 0.000 2.436 163 I HA 0.257 4.429 4.170 0.003 0.000 0.289 163 I C -1.025 175.168 176.117 0.128 0.000 1.010 163 I CA -0.793 60.593 61.300 0.144 0.000 1.098 163 I CB 1.664 39.714 38.000 0.084 0.000 1.266 163 I HN 0.472 nan 8.210 nan 0.000 0.434 164 D N 5.043 125.493 120.400 0.083 0.000 2.177 164 D HA 0.544 5.186 4.640 0.003 0.000 0.247 164 D C -0.305 175.997 176.300 0.004 0.000 1.063 164 D CA -0.057 53.973 54.000 0.051 0.000 0.867 164 D CB 2.025 42.848 40.800 0.040 0.000 1.168 164 D HN 0.290 nan 8.370 nan 0.000 0.445 165 V N -0.514 119.393 119.914 -0.012 0.000 3.229 165 V HA 0.625 4.747 4.120 0.003 0.000 0.310 165 V C 1.200 177.229 176.094 -0.108 0.000 1.206 165 V CA -0.453 61.809 62.300 -0.062 0.000 1.051 165 V CB 1.076 32.877 31.823 -0.037 0.000 1.183 165 V HN 0.624 nan 8.190 nan 0.000 0.466 166 T N -1.989 112.453 114.554 -0.188 0.000 3.065 166 T HA 0.314 4.666 4.350 0.003 0.000 0.252 166 T C 0.585 175.220 174.700 -0.108 0.000 1.099 166 T CA 0.607 62.556 62.100 -0.251 0.000 1.063 166 T CB -0.541 67.962 68.868 -0.609 0.000 0.948 166 T HN 1.607 nan 8.240 nan 0.000 0.506 167 S N -0.817 114.846 115.700 -0.062 0.000 2.537 167 S HA 0.485 4.956 4.470 0.003 0.000 0.271 167 S C 0.255 174.853 174.600 -0.002 0.000 1.148 167 S CA -1.116 57.075 58.200 -0.017 0.000 0.868 167 S CB 2.147 65.340 63.200 -0.013 0.000 1.115 167 S HN 0.054 nan 8.310 nan 0.000 0.461 168 K N 0.760 121.168 120.400 0.014 0.000 2.059 168 K HA -0.226 4.095 4.320 0.003 0.000 0.212 168 K C 1.868 178.481 176.600 0.021 0.000 1.050 168 K CA 2.121 58.420 56.287 0.020 0.000 0.927 168 K CB -0.264 32.251 32.500 0.024 0.000 0.714 168 K HN 0.725 nan 8.250 nan 0.000 0.447 169 E N 1.484 121.694 120.200 0.017 0.000 2.077 169 E HA -0.201 4.150 4.350 0.003 0.000 0.193 169 E C 1.421 178.048 176.600 0.046 0.000 0.989 169 E CA 1.662 58.075 56.400 0.023 0.000 0.800 169 E CB -0.265 29.434 29.700 -0.003 0.000 0.746 169 E HN 0.161 nan 8.360 nan 0.000 0.452 170 D N -0.248 120.165 120.400 0.021 0.000 2.123 170 D HA -0.140 4.502 4.640 0.003 0.000 0.196 170 D C 1.731 178.081 176.300 0.084 0.000 0.992 170 D CA 1.727 55.757 54.000 0.051 0.000 0.833 170 D CB -0.484 40.315 40.800 -0.002 0.000 0.954 170 D HN 0.326 nan 8.370 nan 0.000 0.455 171 A N 0.741 123.585 122.820 0.041 0.000 1.877 171 A HA -0.182 4.140 4.320 0.003 0.000 0.216 171 A C 2.188 179.781 177.584 0.016 0.000 1.186 171 A CA 1.308 53.357 52.037 0.020 0.000 0.620 171 A CB -0.365 18.640 19.000 0.009 0.000 0.822 171 A HN 0.139 nan 8.150 nan 0.000 0.443 172 R N -2.264 118.257 120.500 0.036 0.000 2.075 172 R HA -0.125 4.216 4.340 0.003 0.000 0.232 172 R C 2.198 178.528 176.300 0.051 0.000 1.126 172 R CA 1.605 57.720 56.100 0.026 0.000 0.963 172 R CB -0.575 29.745 30.300 0.033 0.000 0.858 172 R HN 0.678 nan 8.270 nan 0.000 0.435 173 Y N 1.025 121.305 120.300 -0.033 0.000 2.145 173 Y HA -0.335 4.217 4.550 0.003 0.000 0.286 173 Y C 2.577 178.456 175.900 -0.034 0.000 1.145 173 Y CA 1.418 59.501 58.100 -0.028 0.000 1.148 173 Y CB -0.693 37.755 38.460 -0.020 0.000 0.981 173 Y HN 0.131 nan 8.280 nan 0.000 0.507 174 C N -0.826 118.492 119.300 0.030 0.000 2.413 174 C HA -0.178 4.284 4.460 0.003 0.000 0.277 174 C C 2.725 177.636 174.990 -0.131 0.000 1.228 174 C CA 1.557 60.541 59.018 -0.055 0.000 1.731 174 C CB -1.413 26.339 27.740 0.020 0.000 2.042 174 C HN 0.504 nan 8.230 nan 0.000 0.468 175 V N 0.856 120.697 119.914 -0.121 0.000 2.282 175 V HA -0.247 3.874 4.120 0.003 0.000 0.249 175 V C 2.502 178.501 176.094 -0.159 0.000 1.057 175 V CA 2.535 64.741 62.300 -0.157 0.000 1.032 175 V CB -0.813 30.906 31.823 -0.173 0.000 0.645 175 V HN 0.614 nan 8.190 nan 0.000 0.447 176 E N -0.563 119.538 120.200 -0.165 0.000 2.110 176 E HA -0.195 4.157 4.350 0.003 0.000 0.193 176 E C 2.331 178.806 176.600 -0.208 0.000 0.988 176 E CA 0.831 57.130 56.400 -0.168 0.000 0.804 176 E CB -0.101 29.510 29.700 -0.150 0.000 0.745 176 E HN 0.430 nan 8.360 nan 0.000 0.458 177 K N 0.333 120.545 120.400 -0.314 0.000 2.155 177 K HA -0.012 4.310 4.320 0.003 0.000 0.203 177 K C 2.039 178.540 176.600 -0.166 0.000 1.052 177 K CA 0.644 56.753 56.287 -0.297 0.000 0.948 177 K CB 0.154 32.375 32.500 -0.465 0.000 0.728 177 K HN 0.191 nan 8.250 nan 0.000 0.448 178 L N 0.051 121.190 121.223 -0.140 0.000 2.515 178 L HA 0.069 4.411 4.340 0.003 0.000 0.223 178 L C 0.641 177.474 176.870 -0.062 0.000 1.079 178 L CA -0.274 54.520 54.840 -0.078 0.000 0.857 178 L CB -0.113 41.915 42.059 -0.052 0.000 1.050 178 L HN 0.012 nan 8.230 nan 0.000 0.476 179 N N 0.646 119.294 118.700 -0.087 0.000 2.483 179 N HA 0.213 4.955 4.740 0.003 0.000 0.264 179 N C 1.010 176.490 175.510 -0.051 0.000 1.197 179 N CA 1.344 54.349 53.050 -0.076 0.000 0.927 179 N CB 0.805 39.229 38.487 -0.105 0.000 1.065 179 N HN 0.286 nan 8.380 nan 0.000 0.461 180 G N 1.875 110.657 108.800 -0.030 0.000 2.176 180 G HA2 -0.275 3.686 3.960 0.003 0.000 0.253 180 G HA3 -0.275 3.686 3.960 0.003 0.000 0.253 180 G C -0.026 174.868 174.900 -0.010 0.000 0.979 180 G CA 0.187 45.276 45.100 -0.019 0.000 0.641 180 G HN 0.634 nan 8.290 nan 0.000 0.530 181 L N 1.293 122.511 121.223 -0.007 0.000 2.490 181 L HA 0.483 4.825 4.340 0.003 0.000 0.274 181 L C 0.579 177.460 176.870 0.019 0.000 1.201 181 L CA 0.287 55.130 54.840 0.005 0.000 0.869 181 L CB 0.366 42.431 42.059 0.010 0.000 1.123 181 L HN 0.207 nan 8.230 nan 0.000 0.484 182 K N 6.928 127.339 120.400 0.019 0.000 2.263 182 K HA 0.476 4.797 4.320 0.003 0.000 0.272 182 K C -1.076 175.545 176.600 0.034 0.000 1.033 182 K CA -0.242 56.060 56.287 0.025 0.000 0.884 182 K CB 0.991 33.497 32.500 0.010 0.000 1.107 182 K HN 0.508 nan 8.250 nan 0.000 0.460 183 I N 2.467 123.066 120.570 0.048 0.000 2.411 183 I HA 0.079 4.251 4.170 0.003 0.000 0.284 183 I C -0.094 176.073 176.117 0.084 0.000 1.012 183 I CA -0.475 60.849 61.300 0.040 0.000 1.119 183 I CB 1.375 39.351 38.000 -0.041 0.000 1.261 183 I HN 0.679 nan 8.210 nan 0.000 0.448 184 E N 4.447 124.690 120.200 0.071 0.000 2.328 184 E HA -0.284 4.068 4.350 0.003 0.000 0.233 184 E C 1.164 177.777 176.600 0.021 0.000 1.219 184 E CA 0.720 57.167 56.400 0.077 0.000 0.717 184 E CB -1.111 28.668 29.700 0.131 0.000 1.210 184 E HN 1.201 nan 8.360 nan 0.000 0.381 185 G N -1.439 107.343 108.800 -0.030 0.000 2.225 185 G HA2 -0.376 3.586 3.960 0.003 0.000 0.254 185 G HA3 -0.376 3.586 3.960 0.003 0.000 0.254 185 G C -0.096 174.679 174.900 -0.209 0.000 0.988 185 G CA 0.367 45.383 45.100 -0.142 0.000 0.625 185 G HN 0.332 nan 8.290 nan 0.000 0.527 186 Y N 1.776 122.053 120.300 -0.039 0.000 2.313 186 Y HA 0.545 5.096 4.550 0.002 0.000 0.332 186 Y C 1.010 176.886 175.900 -0.040 0.000 1.071 186 Y CA 0.092 58.165 58.100 -0.044 0.000 1.169 186 Y CB 1.443 39.865 38.460 -0.064 0.000 1.192 186 Y HN 0.012 nan 8.280 nan 0.000 0.487 187 T N 5.619 120.236 114.554 0.105 0.000 2.728 187 T HA 0.230 4.582 4.350 0.003 0.000 0.296 187 T C -0.286 174.451 174.700 0.061 0.000 0.940 187 T CA -0.554 61.580 62.100 0.057 0.000 1.013 187 T CB 0.191 69.072 68.868 0.022 0.000 0.912 187 T HN 0.359 nan 8.240 nan 0.000 0.484 188 L N 5.541 126.792 121.223 0.047 0.000 2.456 188 L HA 0.360 4.701 4.340 0.003 0.000 0.272 188 L C -0.607 176.277 176.870 0.023 0.000 1.189 188 L CA 0.305 55.171 54.840 0.043 0.000 0.846 188 L CB 0.535 42.626 42.059 0.054 0.000 1.111 188 L HN 0.398 nan 8.230 nan 0.000 0.475 189 V N 3.868 123.803 119.914 0.035 0.000 2.444 189 V HA 0.631 4.753 4.120 0.003 0.000 0.294 189 V C -0.304 175.757 176.094 -0.054 0.000 1.022 189 V CA -0.476 61.837 62.300 0.023 0.000 0.850 189 V CB 1.630 33.524 31.823 0.118 0.000 0.992 189 V HN 0.922 nan 8.190 nan 0.000 0.426 190 T N 3.016 117.411 114.554 -0.265 0.000 2.909 190 T HA 0.813 5.164 4.350 0.003 0.000 0.299 190 T C -0.787 173.436 174.700 -0.794 0.000 1.073 190 T CA -1.004 60.765 62.100 -0.551 0.000 0.999 190 T CB 2.700 71.383 68.868 -0.309 0.000 1.098 190 T HN 0.535 nan 8.240 nan 0.000 0.477 191 K N 0.773 120.407 120.400 -1.276 0.000 2.532 191 K HA 0.648 4.970 4.320 0.003 0.000 0.265 191 K C -1.097 175.064 176.600 -0.731 0.000 0.948 191 K CA -0.738 55.007 56.287 -0.903 0.000 0.842 191 K CB 2.259 34.242 32.500 -0.861 0.000 1.392 191 K HN 0.485 nan 8.250 nan 0.000 0.436 192 V N 1.891 121.599 119.914 -0.344 0.000 2.740 192 V HA 0.090 4.212 4.120 0.003 0.000 0.303 192 V C 0.491 176.536 176.094 -0.081 0.000 1.054 192 V CA -0.140 62.057 62.300 -0.171 0.000 1.106 192 V CB 1.419 33.196 31.823 -0.076 0.000 0.957 192 V HN 0.794 nan 8.190 nan 0.000 0.486 193 S N 3.117 118.855 115.700 0.064 0.000 2.572 193 S HA 0.092 4.564 4.470 0.003 0.000 0.279 193 S C 0.039 174.745 174.600 0.177 0.000 1.341 193 S CA -0.349 58.006 58.200 0.259 0.000 1.043 193 S CB 0.067 63.483 63.200 0.360 0.000 0.887 193 S HN 0.845 nan 8.310 nan 0.000 0.516 194 N N 3.864 122.686 118.700 0.202 0.000 2.569 194 N HA 0.502 5.244 4.740 0.003 0.000 0.254 194 N C -2.879 172.694 175.510 0.105 0.000 1.004 194 N CA -1.882 51.243 53.050 0.125 0.000 0.904 194 N CB 1.476 40.029 38.487 0.110 0.000 1.165 194 N HN 0.355 nan 8.380 nan 0.000 0.513 195 P HA 0.350 nan 4.420 nan 0.000 0.287 195 P C 0.024 177.351 177.300 0.045 0.000 1.270 195 P CA -0.529 62.609 63.100 0.064 0.000 0.844 195 P CB 1.646 33.379 31.700 0.055 0.000 1.068 207 L N 1.590 122.817 121.223 0.007 0.000 2.492 207 L HA 0.417 4.758 4.340 0.003 0.000 0.223 207 L C 1.084 177.968 176.870 0.024 0.000 1.132 207 L CA 0.351 55.200 54.840 0.015 0.000 0.850 207 L CB -0.095 41.964 42.059 -0.000 0.000 0.966 207 L HN 0.419 nan 8.230 nan 0.000 0.454 208 E N 0.950 121.161 120.200 0.018 0.000 2.491 208 E HA 0.065 4.417 4.350 0.003 0.000 0.250 208 E C 1.052 177.669 176.600 0.028 0.000 1.061 208 E CA 0.725 57.138 56.400 0.021 0.000 0.942 208 E CB 0.027 29.736 29.700 0.014 0.000 0.957 208 E HN 0.350 nan 8.360 nan 0.000 0.480 209 G N 4.768 113.587 108.800 0.032 0.000 2.175 209 G HA2 -0.305 3.656 3.960 0.003 0.000 0.244 209 G HA3 -0.305 3.656 3.960 0.003 0.000 0.244 209 G C 0.849 175.770 174.900 0.035 0.000 0.982 209 G CA 0.351 45.469 45.100 0.030 0.000 0.641 209 G HN 0.638 nan 8.290 nan 0.000 0.527 210 R N 0.062 120.597 120.500 0.059 0.000 2.365 210 R HA 0.255 4.597 4.340 0.003 0.000 0.223 210 R C 0.544 176.946 176.300 0.170 0.000 0.899 210 R CA 0.165 56.327 56.100 0.103 0.000 1.059 210 R CB 0.708 31.068 30.300 0.100 0.000 1.086 210 R HN 0.498 nan 8.270 nan 0.000 0.522 211 E N 1.763 122.037 120.200 0.124 0.000 2.187 211 E HA 0.310 4.662 4.350 0.003 0.000 0.268 211 E C -0.765 175.922 176.600 0.145 0.000 0.896 211 E CA -0.602 55.884 56.400 0.144 0.000 0.766 211 E CB 1.145 30.905 29.700 0.100 0.000 1.142 211 E HN 0.089 nan 8.360 nan 0.000 0.408 215 R N 2.887 123.346 120.500 -0.070 0.000 2.960 215 R HA 0.531 4.873 4.340 0.003 0.000 0.249 215 R C 0.604 176.895 176.300 -0.015 0.000 1.192 215 R CA -0.963 55.102 56.100 -0.058 0.000 1.035 215 R CB 1.054 31.322 30.300 -0.054 0.000 1.234 215 R HN 0.758 nan 8.270 nan 0.000 0.493 216 N N 0.516 119.212 118.700 -0.006 0.000 2.741 216 N HA -0.181 4.561 4.740 0.003 0.000 0.250 216 N C -1.103 174.418 175.510 0.019 0.000 1.115 216 N CA 0.399 53.457 53.050 0.013 0.000 0.724 216 N CB -0.539 37.957 38.487 0.014 0.000 1.090 216 N HN 0.358 nan 8.380 nan 0.000 0.558 217 L N 1.421 122.651 121.223 0.012 0.000 2.371 217 L HA 0.241 4.583 4.340 0.003 0.000 0.272 217 L C 1.341 178.223 176.870 0.019 0.000 1.124 217 L CA -0.374 54.476 54.840 0.017 0.000 0.816 217 L CB 1.284 43.348 42.059 0.008 0.000 1.129 217 L HN 0.200 nan 8.230 nan 0.000 0.448 218 S N 0.306 116.018 115.700 0.019 0.000 2.655 218 S HA 0.175 4.647 4.470 0.003 0.000 0.265 218 S C 1.041 175.647 174.600 0.010 0.000 1.240 218 S CA -0.553 57.656 58.200 0.015 0.000 0.986 218 S CB 1.246 64.453 63.200 0.012 0.000 0.985 218 S HN 0.635 nan 8.310 nan 0.000 0.562 219 T N 1.223 115.779 114.554 0.003 0.000 2.803 219 T HA -0.084 4.268 4.350 0.003 0.000 0.269 219 T C 1.321 176.023 174.700 0.004 0.000 1.052 219 T CA 1.973 64.074 62.100 0.001 0.000 1.136 219 T CB -0.477 68.387 68.868 -0.007 0.000 0.864 219 T HN 0.717 nan 8.240 nan 0.000 0.467 220 E N 0.646 120.849 120.200 0.005 0.000 2.285 220 E HA 0.162 4.514 4.350 0.003 0.000 0.194 220 E C 1.817 178.425 176.600 0.013 0.000 0.997 220 E CA 0.346 56.750 56.400 0.007 0.000 0.845 220 E CB -0.201 29.502 29.700 0.005 0.000 0.782 220 E HN 0.400 nan 8.360 nan 0.000 0.491 221 L N 0.073 121.306 121.223 0.017 0.000 2.558 221 L HA 0.067 4.409 4.340 0.003 0.000 0.225 221 L C 0.510 177.396 176.870 0.027 0.000 1.128 221 L CA -0.212 54.644 54.840 0.027 0.000 0.868 221 L CB 0.219 42.298 42.059 0.033 0.000 1.006 221 L HN 0.130 nan 8.230 nan 0.000 0.454 222 L N 1.090 122.323 121.223 0.017 0.000 2.533 222 L HA 0.130 4.472 4.340 0.003 0.000 0.239 222 L C -0.380 176.497 176.870 0.012 0.000 1.376 222 L CA 0.477 55.323 54.840 0.011 0.000 1.240 222 L CB -1.030 41.033 42.059 0.006 0.000 1.487 222 L HN 0.006 nan 8.230 nan 0.000 0.419 223 D N -0.927 119.485 120.400 0.019 0.000 2.481 223 D HA 0.094 4.735 4.640 0.003 0.000 0.246 223 D C 0.976 177.288 176.300 0.019 0.000 1.109 223 D CA -0.303 53.707 54.000 0.017 0.000 0.845 223 D CB 1.314 42.126 40.800 0.020 0.000 1.160 223 D HN 0.357 nan 8.370 nan 0.000 0.534 224 E N 2.906 123.112 120.200 0.009 0.000 2.058 224 E HA -0.272 4.080 4.350 0.003 0.000 0.194 224 E C 0.962 177.570 176.600 0.013 0.000 0.997 224 E CA 1.147 57.549 56.400 0.003 0.000 0.801 224 E CB 0.170 29.867 29.700 -0.006 0.000 0.746 224 E HN 0.451 nan 8.360 nan 0.000 0.450 225 N N 0.760 119.469 118.700 0.015 0.000 2.069 225 N HA -0.189 4.553 4.740 0.003 0.000 0.191 225 N C 1.985 177.517 175.510 0.037 0.000 1.031 225 N CA 1.032 54.094 53.050 0.020 0.000 0.852 225 N CB -0.510 37.986 38.487 0.015 0.000 1.018 225 N HN 0.204 nan 8.380 nan 0.000 0.423 226 L N 1.331 122.579 121.223 0.042 0.000 1.989 226 L HA -0.109 4.233 4.340 0.003 0.000 0.211 226 L C 2.082 179.016 176.870 0.106 0.000 1.071 226 L CA 1.430 56.306 54.840 0.059 0.000 0.749 226 L CB -0.697 41.394 42.059 0.053 0.000 0.890 226 L HN 0.092 nan 8.230 nan 0.000 0.431 227 L N -0.815 120.482 121.223 0.122 0.000 2.027 227 L HA -0.188 4.154 4.340 0.003 0.000 0.206 227 L C 2.809 179.826 176.870 0.245 0.000 1.074 227 L CA 1.601 56.575 54.840 0.224 0.000 0.745 227 L CB -0.734 41.382 42.059 0.094 0.000 0.898 227 L HN 0.301 nan 8.230 nan 0.000 0.433 228 R N 0.567 121.129 120.500 0.104 0.000 2.112 228 R HA -0.269 4.073 4.340 0.003 0.000 0.242 228 R C 2.202 178.572 176.300 0.116 0.000 1.137 228 R CA 2.325 58.472 56.100 0.078 0.000 0.944 228 R CB -0.238 30.077 30.300 0.025 0.000 0.857 228 R HN 0.368 nan 8.270 nan 0.000 0.435 229 E N -0.412 119.841 120.200 0.088 0.000 2.077 229 E HA -0.120 4.232 4.350 0.003 0.000 0.193 229 E C 1.991 178.624 176.600 0.054 0.000 0.989 229 E CA 1.731 58.164 56.400 0.056 0.000 0.800 229 E CB 0.086 29.806 29.700 0.033 0.000 0.746 229 E HN 0.302 nan 8.360 nan 0.000 0.452 230 S N -0.443 115.322 115.700 0.108 0.000 2.423 230 S HA -0.076 4.396 4.470 0.003 0.000 0.231 230 S C 1.113 175.686 174.600 -0.046 0.000 1.014 230 S CA 0.836 59.051 58.200 0.024 0.000 0.965 230 S CB -0.032 63.203 63.200 0.059 0.000 0.785 230 S HN 0.224 nan 8.310 nan 0.000 0.495 231 F N 1.211 121.233 119.950 0.120 0.000 2.706 231 F HA 0.212 4.741 4.527 0.003 0.000 0.308 231 F C 1.971 177.881 175.800 0.183 0.000 1.095 231 F CA -0.293 57.886 58.000 0.299 0.000 1.244 231 F CB -0.090 39.175 39.000 0.441 0.000 1.063 231 F HN 0.229 nan 8.300 nan 0.000 0.582 232 E N -0.101 120.215 120.200 0.193 0.000 2.338 232 E HA -0.078 4.274 4.350 0.003 0.000 0.197 232 E C 2.253 178.895 176.600 0.071 0.000 1.007 232 E CA 1.092 57.577 56.400 0.142 0.000 0.849 232 E CB -0.559 29.184 29.700 0.072 0.000 0.774 232 E HN 0.355 nan 8.360 nan 0.000 0.506 233 G N 0.556 109.278 108.800 -0.130 0.000 2.484 233 G HA2 -0.161 3.801 3.960 0.003 0.000 0.218 233 G HA3 -0.161 3.801 3.960 0.003 0.000 0.218 233 G C 0.853 175.685 174.900 -0.114 0.000 1.130 233 G CA 0.091 45.076 45.100 -0.192 0.000 0.784 233 G HN 0.210 nan 8.290 nan 0.000 0.543 234 F N 1.187 121.217 119.950 0.134 0.000 2.699 234 F HA 0.343 4.870 4.527 0.001 0.000 0.298 234 F C 1.651 177.388 175.800 -0.105 0.000 1.154 234 F CA 0.387 58.359 58.000 -0.047 0.000 1.457 234 F CB -0.170 38.764 39.000 -0.109 0.000 1.106 234 F HN 0.330 nan 8.300 nan 0.000 0.585 235 G N -1.068 107.897 108.800 0.275 0.000 2.340 235 G HA2 0.020 3.982 3.960 0.003 0.000 0.527 235 G HA3 0.020 3.982 3.960 0.003 0.000 0.527 235 G C -0.853 174.253 174.900 0.344 0.000 1.381 235 G CA -1.132 44.118 45.100 0.250 0.000 1.001 235 G HN -0.076 nan 8.290 nan 0.000 0.626 236 S N -0.337 115.513 115.700 0.250 0.000 2.533 236 S HA 0.373 4.845 4.470 0.003 0.000 0.282 236 S C 0.832 175.518 174.600 0.142 0.000 1.304 236 S CA -0.001 58.301 58.200 0.170 0.000 1.063 236 S CB 0.360 63.625 63.200 0.108 0.000 0.881 236 S HN 0.540 nan 8.310 nan 0.000 0.493 237 I N 2.874 123.434 120.570 -0.017 0.000 2.352 237 I HA 0.144 4.316 4.170 0.003 0.000 0.290 237 I C 1.530 177.559 176.117 -0.147 0.000 1.036 237 I CA -0.061 61.091 61.300 -0.247 0.000 1.336 237 I CB 0.930 38.749 38.000 -0.301 0.000 1.407 237 I HN 0.769 nan 8.210 nan 0.000 0.497 238 E N 5.524 125.632 120.200 -0.153 0.000 2.060 238 E HA 0.011 4.363 4.350 0.003 0.000 0.189 238 E C 0.412 176.957 176.600 -0.093 0.000 0.974 238 E CA 0.805 57.156 56.400 -0.081 0.000 0.808 238 E CB 0.561 30.238 29.700 -0.038 0.000 0.768 238 E HN 0.500 nan 8.360 nan 0.000 0.453 239 K N 0.289 120.609 120.400 -0.133 0.000 2.557 239 K HA 0.326 4.648 4.320 0.003 0.000 0.257 239 K C -1.671 174.850 176.600 -0.131 0.000 0.933 239 K CA -0.413 55.812 56.287 -0.103 0.000 0.820 239 K CB 1.311 33.773 32.500 -0.064 0.000 1.330 239 K HN -0.064 nan 8.250 nan 0.000 0.432 240 I N 2.919 123.427 120.570 -0.104 0.000 2.377 240 I HA 0.331 4.503 4.170 0.003 0.000 0.293 240 I C -0.597 175.498 176.117 -0.035 0.000 0.987 240 I CA -0.967 60.277 61.300 -0.094 0.000 1.185 240 I CB 1.650 39.590 38.000 -0.100 0.000 1.341 240 I HN 0.523 nan 8.210 nan 0.000 0.455 241 N N 7.791 126.494 118.700 0.006 0.000 2.410 241 N HA 0.518 5.260 4.740 0.003 0.000 0.287 241 N C -1.498 174.076 175.510 0.107 0.000 1.044 241 N CA -0.398 52.685 53.050 0.055 0.000 0.881 241 N CB 1.436 39.964 38.487 0.068 0.000 1.405 241 N HN 0.521 nan 8.380 nan 0.000 0.490 242 I N 3.890 124.503 120.570 0.072 0.000 2.466 242 I HA 0.338 4.510 4.170 0.003 0.000 0.279 242 I C -2.068 174.092 176.117 0.071 0.000 1.033 242 I CA -1.833 59.504 61.300 0.062 0.000 1.123 242 I CB 1.749 39.761 38.000 0.020 0.000 1.237 242 I HN 0.343 nan 8.210 nan 0.000 0.460 243 P HA 0.097 nan 4.420 nan 0.000 0.264 243 P C -0.054 177.278 177.300 0.053 0.000 1.183 243 P CA -0.031 63.123 63.100 0.090 0.000 0.763 243 P CB 0.643 32.422 31.700 0.132 0.000 0.807 244 A N 2.563 125.406 122.820 0.038 0.000 2.327 244 A HA 0.530 4.851 4.320 0.003 0.000 0.255 244 A C 1.545 179.146 177.584 0.028 0.000 1.099 244 A CA 0.439 52.492 52.037 0.027 0.000 0.801 244 A CB -0.669 18.343 19.000 0.019 0.000 1.062 244 A HN 0.843 nan 8.150 nan 0.000 0.496 245 G N -1.049 107.764 108.800 0.022 0.000 2.268 245 G HA2 -0.321 3.640 3.960 0.003 0.000 0.240 245 G HA3 -0.321 3.640 3.960 0.003 0.000 0.240 245 G C 1.003 175.918 174.900 0.024 0.000 1.010 245 G CA 0.853 45.966 45.100 0.022 0.000 0.618 245 G HN 0.769 nan 8.290 nan 0.000 0.516 246 Q N 0.753 120.569 119.800 0.028 0.000 2.062 246 Q HA -0.123 4.219 4.340 0.003 0.000 0.209 246 Q C 1.547 177.560 176.000 0.020 0.000 0.996 246 Q CA 1.716 57.537 55.803 0.030 0.000 0.859 246 Q CB -0.310 28.444 28.738 0.027 0.000 0.920 246 Q HN 0.666 nan 8.270 nan 0.000 0.415 252 N N 1.204 119.975 118.700 0.119 0.000 2.776 252 N HA -0.220 4.522 4.740 0.003 0.000 0.249 252 N C 0.096 175.655 175.510 0.082 0.000 1.111 252 N CA 0.864 53.961 53.050 0.078 0.000 0.711 252 N CB -1.360 37.165 38.487 0.064 0.000 1.065 252 N HN 0.328 nan 8.380 nan 0.000 0.556 253 N N 0.265 119.027 118.700 0.103 0.000 2.389 253 N HA 0.166 4.908 4.740 0.003 0.000 0.260 253 N C -0.505 175.027 175.510 0.038 0.000 1.191 253 N CA -0.212 52.878 53.050 0.066 0.000 0.885 253 N CB 0.076 38.609 38.487 0.076 0.000 1.162 253 N HN 0.243 nan 8.380 nan 0.000 0.512 254 C N 0.728 120.045 119.300 0.028 0.000 2.652 254 C HA 0.436 4.898 4.460 0.003 0.000 0.412 254 C C 1.059 176.029 174.990 -0.035 0.000 1.294 254 C CA -0.906 58.115 59.018 0.005 0.000 2.127 254 C CB -1.189 26.556 27.740 0.007 0.000 2.691 254 C HN 0.643 nan 8.230 nan 0.000 0.615 255 C N 1.683 120.941 119.300 -0.070 0.000 2.994 255 C HA 0.999 5.461 4.460 0.003 0.000 0.304 255 C C -0.377 174.483 174.990 -0.216 0.000 1.273 255 C CA -0.605 58.309 59.018 -0.173 0.000 1.537 255 C CB 0.700 28.289 27.740 -0.252 0.000 2.001 255 C HN 1.199 nan 8.230 nan 0.000 0.471 256 A N 1.133 123.755 122.820 -0.330 0.000 2.449 256 A HA 0.893 5.215 4.320 0.003 0.000 0.302 256 A C -1.138 176.170 177.584 -0.460 0.000 1.048 256 A CA -0.393 51.479 52.037 -0.276 0.000 0.708 256 A CB 0.756 19.665 19.000 -0.152 0.000 1.274 256 A HN 0.792 nan 8.150 nan 0.000 0.410 260 F N 1.397 121.342 119.950 -0.008 0.000 2.440 260 F HA 0.501 5.033 4.527 0.007 0.000 0.328 260 F C 1.701 177.502 175.800 0.002 0.000 1.070 260 F CA -0.382 57.618 58.000 0.000 0.000 1.011 260 F CB 1.309 40.307 39.000 -0.003 0.000 1.226 260 F HN 0.610 nan 8.300 nan 0.000 0.491 261 E N 0.319 120.640 120.200 0.201 0.000 2.085 261 E HA -0.200 4.152 4.350 0.003 0.000 0.194 261 E C -0.053 176.610 176.600 0.106 0.000 0.994 261 E CA 1.382 57.852 56.400 0.116 0.000 0.801 261 E CB -0.110 29.646 29.700 0.092 0.000 0.743 261 E HN 0.613 nan 8.360 nan 0.000 0.453 262 N N -1.254 117.516 118.700 0.117 0.000 2.469 262 N HA 0.117 4.859 4.740 0.003 0.000 0.286 262 N C -0.019 175.513 175.510 0.036 0.000 1.275 262 N CA -0.681 52.408 53.050 0.066 0.000 0.790 262 N CB 0.899 39.414 38.487 0.046 0.000 1.446 262 N HN -0.284 nan 8.380 nan 0.000 0.501 263 K N -0.644 119.768 120.400 0.020 0.000 2.103 263 K HA -0.048 4.274 4.320 0.003 0.000 0.204 263 K C 0.124 176.685 176.600 -0.064 0.000 1.052 263 K CA 1.135 57.419 56.287 -0.005 0.000 0.945 263 K CB -0.125 32.394 32.500 0.032 0.000 0.722 263 K HN 0.498 nan 8.250 nan 0.000 0.443 264 D N 0.934 121.307 120.400 -0.044 0.000 2.182 264 D HA -0.095 4.546 4.640 0.003 0.000 0.201 264 D C 1.864 177.864 176.300 -0.499 0.000 0.986 264 D CA 1.057 54.968 54.000 -0.148 0.000 0.847 264 D CB -0.059 40.724 40.800 -0.028 0.000 0.942 264 D HN 0.001 nan 8.370 nan 0.000 0.467 265 S N 0.060 115.507 115.700 -0.422 0.000 2.357 265 S HA -0.074 4.398 4.470 0.003 0.000 0.221 265 S C 2.089 176.098 174.600 -0.986 0.000 1.031 265 S CA 0.978 58.812 58.200 -0.609 0.000 0.982 265 S CB -0.185 62.837 63.200 -0.295 0.000 0.853 265 S HN 0.363 nan 8.310 nan 0.000 0.458 266 A N 1.752 124.065 122.820 -0.844 0.000 1.933 266 A HA -0.108 4.213 4.320 0.003 0.000 0.218 266 A C 2.070 179.355 177.584 -0.498 0.000 1.175 266 A CA 1.150 52.704 52.037 -0.806 0.000 0.628 266 A CB -0.414 18.444 19.000 -0.236 0.000 0.814 266 A HN 0.310 nan 8.150 nan 0.000 0.444 267 E N 0.157 120.149 120.200 -0.347 0.000 2.038 267 E HA -0.191 4.161 4.350 0.003 0.000 0.195 267 E C 2.184 178.589 176.600 -0.325 0.000 1.000 267 E CA 1.209 57.496 56.400 -0.187 0.000 0.803 267 E CB -0.375 29.369 29.700 0.073 0.000 0.750 267 E HN 0.608 nan 8.360 nan 0.000 0.448 268 R N 0.278 120.379 120.500 -0.665 0.000 2.159 268 R HA -0.071 4.271 4.340 0.003 0.000 0.237 268 R C 2.180 177.917 176.300 -0.939 0.000 1.131 268 R CA 1.026 56.660 56.100 -0.777 0.000 0.982 268 R CB -0.233 29.498 30.300 -0.948 0.000 0.868 268 R HN 0.084 nan 8.270 nan 0.000 0.453 269 A N 0.815 123.028 122.820 -1.013 0.000 2.119 269 A HA -0.033 4.289 4.320 0.003 0.000 0.217 269 A C 1.956 179.151 177.584 -0.648 0.000 1.153 269 A CA 0.687 51.989 52.037 -1.224 0.000 0.692 269 A CB -0.271 18.410 19.000 -0.532 0.000 0.799 269 A HN 0.187 nan 8.150 nan 0.000 0.458 270 L N -0.216 120.758 121.223 -0.415 0.000 2.456 270 L HA -0.139 4.203 4.340 0.003 0.000 0.224 270 L C 1.381 178.135 176.870 -0.192 0.000 1.148 270 L CA 0.213 54.933 54.840 -0.200 0.000 0.825 270 L CB -0.563 41.427 42.059 -0.114 0.000 0.937 270 L HN 0.524 nan 8.230 nan 0.000 0.450 274 R N -0.436 120.064 120.500 0.000 0.000 3.758 274 R HA -0.151 4.191 4.340 0.003 0.000 0.299 274 R C -0.844 175.453 176.300 -0.004 0.000 1.182 274 R CA 1.286 57.385 56.100 -0.002 0.000 0.809 274 R CB -2.490 27.806 30.300 -0.006 0.000 1.249 274 R HN 0.674 nan 8.270 nan 0.000 0.497 275 S N -0.437 115.261 115.700 -0.003 0.000 2.568 275 S HA 0.584 5.056 4.470 0.003 0.000 0.302 275 S C -0.152 174.447 174.600 -0.003 0.000 1.082 275 S CA -1.170 57.026 58.200 -0.007 0.000 1.009 275 S CB 2.400 65.591 63.200 -0.014 0.000 1.069 275 S HN 0.189 nan 8.310 nan 0.000 0.500 276 L N 2.674 123.894 121.223 -0.006 0.000 2.433 276 L HA 0.553 4.895 4.340 0.003 0.000 0.275 276 L C -0.847 176.021 176.870 -0.003 0.000 1.128 276 L CA -0.194 54.645 54.840 -0.003 0.000 0.875 276 L CB 0.274 42.330 42.059 -0.006 0.000 1.171 276 L HN 0.770 nan 8.230 nan 0.000 0.463 277 L N 6.726 127.954 121.223 0.007 0.000 2.325 277 L HA 0.765 5.107 4.340 0.003 0.000 0.281 277 L C 0.857 177.737 176.870 0.017 0.000 1.004 277 L CA 0.794 55.641 54.840 0.012 0.000 0.823 277 L CB 1.206 43.286 42.059 0.034 0.000 1.236 277 L HN 0.860 nan 8.230 nan 0.000 0.415 278 G N 4.610 113.417 108.800 0.012 0.000 2.698 278 G HA2 -0.473 3.488 3.960 0.003 0.000 0.337 278 G HA3 -0.473 3.488 3.960 0.003 0.000 0.337 278 G C 0.480 175.385 174.900 0.008 0.000 1.196 278 G CA 0.943 46.049 45.100 0.011 0.000 0.965 278 G HN 1.202 nan 8.290 nan 0.000 0.550 279 N N 0.626 119.332 118.700 0.010 0.000 2.235 279 N HA 0.307 5.049 4.740 0.003 0.000 0.231 279 N C 0.515 176.031 175.510 0.009 0.000 1.177 279 N CA 0.084 53.138 53.050 0.007 0.000 0.874 279 N CB 0.469 38.959 38.487 0.006 0.000 1.097 279 N HN 0.760 nan 8.380 nan 0.000 0.518 280 R N -0.194 120.314 120.500 0.013 0.000 2.837 280 R HA 0.304 4.646 4.340 0.003 0.000 0.271 280 R C -1.071 175.238 176.300 0.015 0.000 0.993 280 R CA -0.772 55.337 56.100 0.015 0.000 0.931 280 R CB 2.071 32.383 30.300 0.020 0.000 1.206 280 R HN 0.222 nan 8.270 nan 0.000 0.474 281 E N 3.929 124.138 120.200 0.014 0.000 2.089 281 E HA 0.179 4.530 4.350 0.003 0.000 0.284 281 E C -0.189 176.422 176.600 0.019 0.000 1.023 281 E CA -0.443 55.964 56.400 0.013 0.000 0.819 281 E CB 0.552 30.256 29.700 0.008 0.000 1.076 281 E HN 0.449 nan 8.360 nan 0.000 0.396 282 I N 1.408 121.994 120.570 0.028 0.000 2.834 282 I HA 0.444 4.616 4.170 0.003 0.000 0.305 282 I C -0.077 176.059 176.117 0.033 0.000 1.008 282 I CA -0.792 60.532 61.300 0.040 0.000 1.273 282 I CB 1.611 39.656 38.000 0.075 0.000 1.432 282 I HN 0.392 nan 8.210 nan 0.000 0.557 283 S N 3.183 118.899 115.700 0.028 0.000 2.482 283 S HA 0.754 5.226 4.470 0.003 0.000 0.303 283 S C -0.805 173.810 174.600 0.025 0.000 1.091 283 S CA -0.594 57.617 58.200 0.019 0.000 1.057 283 S CB 1.682 64.885 63.200 0.004 0.000 1.031 283 S HN 0.581 nan 8.310 nan 0.000 0.485 284 V N 3.234 123.167 119.914 0.030 0.000 2.483 284 V HA 0.786 4.908 4.120 0.003 0.000 0.297 284 V C -0.082 176.018 176.094 0.011 0.000 1.027 284 V CA -0.458 61.865 62.300 0.039 0.000 0.855 284 V CB 1.195 33.079 31.823 0.101 0.000 0.995 284 V HN 1.156 nan 8.190 nan 0.000 0.424 285 S N 4.568 120.270 115.700 0.004 0.000 2.627 285 S HA 0.768 5.240 4.470 0.003 0.000 0.283 285 S C -0.831 173.780 174.600 0.017 0.000 1.127 285 S CA -0.941 57.263 58.200 0.005 0.000 0.863 285 S CB 1.697 64.901 63.200 0.007 0.000 1.121 285 S HN 0.486 nan 8.310 nan 0.000 0.479 286 L N 2.010 123.246 121.223 0.021 0.000 2.410 286 L HA 0.433 4.775 4.340 0.003 0.000 0.273 286 L C 1.023 177.932 176.870 0.065 0.000 1.144 286 L CA -0.517 54.346 54.840 0.038 0.000 0.863 286 L CB 0.628 42.703 42.059 0.026 0.000 1.140 286 L HN 1.013 nan 8.230 nan 0.000 0.463 287 A N 3.936 126.819 122.820 0.105 0.000 2.540 287 A HA -0.003 4.319 4.320 0.003 0.000 0.239 287 A C 0.103 177.739 177.584 0.088 0.000 1.061 287 A CA -0.375 51.752 52.037 0.150 0.000 0.758 287 A CB -0.144 18.981 19.000 0.209 0.000 0.991 287 A HN 0.716 nan 8.150 nan 0.000 0.502 288 D N 2.058 122.509 120.400 0.086 0.000 2.493 288 D HA 0.088 4.730 4.640 0.003 0.000 0.240 288 D C 0.460 176.773 176.300 0.023 0.000 1.142 288 D CA 0.633 54.661 54.000 0.046 0.000 0.872 288 D CB 0.700 41.526 40.800 0.044 0.000 1.173 288 D HN 0.628 nan 8.370 nan 0.000 0.467 289 K N 1.523 121.931 120.400 0.014 0.000 2.355 289 K HA 0.184 4.505 4.320 0.003 0.000 0.270 289 K C -0.078 176.515 176.600 -0.012 0.000 1.003 289 K CA -0.299 55.989 56.287 0.001 0.000 0.957 289 K CB 0.993 33.495 32.500 0.004 0.000 0.939 289 K HN 0.117 nan 8.250 nan 0.000 0.482 290 K N 2.895 123.280 120.400 -0.024 0.000 2.276 290 K HA 0.208 4.530 4.320 0.003 0.000 0.283 290 K C -1.654 174.932 176.600 -0.023 0.000 1.044 290 K CA -1.608 54.659 56.287 -0.033 0.000 0.944 290 K CB 0.305 32.774 32.500 -0.052 0.000 1.012 290 K HN 0.659 nan 8.250 nan 0.000 0.472 291 P HA 0.000 nan 4.420 nan 0.000 0.216 291 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 291 P CB 0.000 31.692 31.700 -0.013 0.000 0.726