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 2exl_1_B DATA FIRST_RESID 73 DATA SEQUENCE SEKFAFQAEV NRMMKLIINS LYKNKEIFLR ELISNASDAL DKIRLISLTD DATA SEQUENCE ENALAGNEEL TVKIKCDKEK NLLHVTDTGV GMTREELVKN LGTIXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXSTSELI GQFGVGFYSA FLVADKVIVT SKHNNDTQHI DATA SEQUENCE WESDSNEFSV IADPRGNTLG RGTTITLVLK EEASDYLELD TIKNLVKKYS DATA SEQUENCE QFINFPIYVW SSKTXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXKTVWD WELMN 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 73 S HA 0.000 nan 4.470 nan 0.000 0.327 73 S C 0.000 174.445 174.600 -0.258 0.000 1.055 73 S CA 0.000 58.058 58.200 -0.237 0.000 1.107 73 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 74 E N 1.495 121.532 120.200 -0.272 0.000 2.572 74 E HA 0.166 4.514 4.350 -0.002 0.000 0.220 74 E C -0.244 176.241 176.600 -0.192 0.000 0.945 74 E CA -0.052 56.286 56.400 -0.104 0.000 1.070 74 E CB 0.657 30.354 29.700 -0.005 0.000 1.090 74 E HN 0.714 nan 8.360 nan 0.000 0.506 75 K N 0.699 120.804 120.400 -0.492 0.000 2.358 75 K HA 0.476 4.794 4.320 -0.002 0.000 0.260 75 K C -0.956 175.186 176.600 -0.763 0.000 0.956 75 K CA -0.527 55.492 56.287 -0.447 0.000 0.834 75 K CB 1.163 33.490 32.500 -0.288 0.000 1.102 75 K HN -0.247 nan 8.250 nan 0.000 0.431 76 F N 1.002 120.528 119.950 -0.708 0.000 2.613 76 F HA 0.705 5.231 4.527 -0.002 0.000 0.342 76 F C 0.032 175.298 175.800 -0.890 0.000 1.066 76 F CA -1.245 56.273 58.000 -0.804 0.000 1.002 76 F CB 1.648 40.033 39.000 -1.024 0.000 1.319 76 F HN 0.659 nan 8.300 nan 0.000 0.495 77 A N 0.442 123.077 122.820 -0.308 0.000 2.337 77 A HA 0.754 5.073 4.320 -0.002 0.000 0.331 77 A C -1.261 176.360 177.584 0.061 0.000 1.137 77 A CA -0.562 51.394 52.037 -0.136 0.000 0.807 77 A CB 0.405 19.397 19.000 -0.014 0.000 1.250 77 A HN 0.543 nan 8.150 nan 0.000 0.468 78 F N 0.811 120.927 119.950 0.275 0.000 2.410 78 F HA 0.253 4.778 4.527 -0.003 0.000 0.334 78 F C 1.287 177.202 175.800 0.191 0.000 1.134 78 F CA 0.544 58.752 58.000 0.347 0.000 1.227 78 F CB 0.885 40.044 39.000 0.265 0.000 1.194 78 F HN 0.691 nan 8.300 nan 0.000 0.571 79 Q N 1.892 121.925 119.800 0.389 0.000 2.394 79 Q HA 0.231 4.570 4.340 -0.002 0.000 0.248 79 Q C 0.930 177.029 176.000 0.165 0.000 0.992 79 Q CA 0.051 55.987 55.803 0.222 0.000 0.888 79 Q CB 1.467 30.316 28.738 0.185 0.000 1.257 79 Q HN 0.907 nan 8.270 nan 0.000 0.462 80 A N 3.532 126.414 122.820 0.103 0.000 1.917 80 A HA -0.275 4.044 4.320 -0.002 0.000 0.219 80 A C 1.639 179.239 177.584 0.026 0.000 1.182 80 A CA 2.111 54.183 52.037 0.058 0.000 0.633 80 A CB -0.525 18.499 19.000 0.041 0.000 0.819 80 A HN 0.920 nan 8.150 nan 0.000 0.448 81 E N -0.324 119.894 120.200 0.030 0.000 2.058 81 E HA -0.124 4.224 4.350 -0.002 0.000 0.194 81 E C 2.021 178.592 176.600 -0.047 0.000 0.997 81 E CA 1.345 57.746 56.400 0.001 0.000 0.801 81 E CB -0.602 29.110 29.700 0.019 0.000 0.746 81 E HN 0.360 nan 8.360 nan 0.000 0.450 82 V N 1.776 121.668 119.914 -0.036 0.000 2.332 82 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 82 V C 1.866 177.790 176.094 -0.284 0.000 1.055 82 V CA 1.878 64.066 62.300 -0.187 0.000 1.038 82 V CB -0.657 31.133 31.823 -0.056 0.000 0.651 82 V HN 0.271 nan 8.190 nan 0.000 0.450 83 N N 0.515 119.119 118.700 -0.159 0.000 2.036 83 N HA -0.192 4.547 4.740 -0.002 0.000 0.195 83 N C 1.978 177.387 175.510 -0.168 0.000 1.037 83 N CA 1.784 54.727 53.050 -0.178 0.000 0.855 83 N CB -0.410 38.038 38.487 -0.065 0.000 1.033 83 N HN 0.493 nan 8.380 nan 0.000 0.423 84 R N -0.099 120.336 120.500 -0.109 0.000 2.091 84 R HA -0.107 4.232 4.340 -0.002 0.000 0.238 84 R C 2.119 178.353 176.300 -0.110 0.000 1.136 84 R CA 1.300 57.347 56.100 -0.087 0.000 0.959 84 R CB -0.337 29.932 30.300 -0.052 0.000 0.856 84 R HN 0.196 nan 8.270 nan 0.000 0.437 85 M N 0.595 120.106 119.600 -0.149 0.000 2.117 85 M HA -0.106 4.373 4.480 -0.002 0.000 0.262 85 M C 2.029 178.218 176.300 -0.184 0.000 1.065 85 M CA 1.716 56.921 55.300 -0.159 0.000 1.114 85 M CB -0.171 32.306 32.600 -0.205 0.000 1.361 85 M HN 0.081 nan 8.290 nan 0.000 0.408 86 M N -0.583 118.842 119.600 -0.290 0.000 2.117 86 M HA -0.264 4.214 4.480 -0.002 0.000 0.262 86 M C 1.961 178.184 176.300 -0.129 0.000 1.065 86 M CA 1.726 56.883 55.300 -0.237 0.000 1.114 86 M CB -0.429 31.946 32.600 -0.376 0.000 1.361 86 M HN 0.209 nan 8.290 nan 0.000 0.408 87 K N 0.111 120.434 120.400 -0.128 0.000 2.002 87 K HA -0.174 4.144 4.320 -0.002 0.000 0.209 87 K C 1.912 178.492 176.600 -0.034 0.000 1.048 87 K CA 1.165 57.406 56.287 -0.076 0.000 0.930 87 K CB -0.534 31.922 32.500 -0.074 0.000 0.714 87 K HN 0.135 nan 8.250 nan 0.000 0.438 88 L N 1.997 123.200 121.223 -0.033 0.000 1.990 88 L HA -0.200 4.139 4.340 -0.002 0.000 0.213 88 L C 2.087 178.969 176.870 0.021 0.000 1.072 88 L CA 1.627 56.465 54.840 -0.003 0.000 0.755 88 L CB -0.415 41.638 42.059 -0.009 0.000 0.889 88 L HN 0.184 nan 8.230 nan 0.000 0.432 89 I N -0.993 119.586 120.570 0.016 0.000 2.208 89 I HA -0.357 3.812 4.170 -0.002 0.000 0.245 89 I C 2.383 178.538 176.117 0.064 0.000 1.097 89 I CA 1.634 62.961 61.300 0.045 0.000 1.363 89 I CB -0.295 37.743 38.000 0.063 0.000 1.051 89 I HN 0.293 nan 8.210 nan 0.000 0.413 90 I N 0.483 121.085 120.570 0.053 0.000 2.500 90 I HA -0.208 3.960 4.170 -0.002 0.000 0.252 90 I C 1.956 178.142 176.117 0.116 0.000 1.142 90 I CA 0.934 62.278 61.300 0.074 0.000 1.451 90 I CB -0.398 37.622 38.000 0.034 0.000 1.093 90 I HN 0.289 nan 8.210 nan 0.000 0.430 91 N N 0.426 119.181 118.700 0.092 0.000 2.409 91 N HA -0.086 4.652 4.740 -0.002 0.000 0.179 91 N C 1.876 177.544 175.510 0.264 0.000 1.032 91 N CA 1.554 54.677 53.050 0.123 0.000 0.898 91 N CB 0.023 38.542 38.487 0.053 0.000 0.971 91 N HN 0.363 nan 8.380 nan 0.000 0.441 92 S N -0.651 115.159 115.700 0.183 0.000 2.502 92 S HA 0.222 4.691 4.470 -0.002 0.000 0.215 92 S C 1.400 176.018 174.600 0.029 0.000 1.009 92 S CA -0.194 58.086 58.200 0.133 0.000 0.908 92 S CB 0.039 63.279 63.200 0.067 0.000 0.801 92 S HN 0.109 nan 8.310 nan 0.000 0.505 93 L N 1.465 122.722 121.223 0.057 0.000 2.769 93 L HA 0.334 4.672 4.340 -0.002 0.000 0.240 93 L C 1.487 178.343 176.870 -0.024 0.000 1.163 93 L CA -0.237 54.593 54.840 -0.017 0.000 0.962 93 L CB -0.435 41.642 42.059 0.030 0.000 1.258 93 L HN 0.433 nan 8.230 nan 0.000 0.513 94 Y N -0.841 119.481 120.300 0.037 0.000 2.569 94 Y HA -0.124 4.425 4.550 -0.002 0.000 0.293 94 Y C 2.154 178.084 175.900 0.050 0.000 1.144 94 Y CA 0.815 58.938 58.100 0.039 0.000 1.321 94 Y CB -0.476 38.000 38.460 0.028 0.000 0.982 94 Y HN 0.023 nan 8.280 nan 0.000 0.558 95 K N 0.219 120.304 120.400 -0.526 0.000 2.284 95 K HA -0.006 4.313 4.320 -0.002 0.000 0.198 95 K C -0.037 176.505 176.600 -0.097 0.000 1.048 95 K CA 0.501 56.588 56.287 -0.334 0.000 0.987 95 K CB 0.172 32.389 32.500 -0.470 0.000 0.800 95 K HN 0.225 nan 8.250 nan 0.000 0.486 96 N N 0.781 119.445 118.700 -0.059 0.000 2.790 96 N HA 0.128 4.866 4.740 -0.002 0.000 0.256 96 N C -0.492 175.069 175.510 0.084 0.000 1.409 96 N CA -0.094 52.975 53.050 0.033 0.000 0.799 96 N CB 0.718 39.218 38.487 0.022 0.000 1.170 96 N HN -0.088 nan 8.380 nan 0.000 0.507 97 K N 0.194 120.675 120.400 0.134 0.000 2.228 97 K HA -0.059 4.259 4.320 -0.002 0.000 0.202 97 K C 1.148 177.919 176.600 0.285 0.000 1.051 97 K CA 0.790 57.179 56.287 0.170 0.000 0.960 97 K CB 0.280 32.872 32.500 0.154 0.000 0.743 97 K HN 0.578 nan 8.250 nan 0.000 0.458 98 E N 1.548 121.958 120.200 0.351 0.000 2.396 98 E HA -0.211 4.138 4.350 -0.002 0.000 0.200 98 E C 1.830 178.513 176.600 0.138 0.000 1.023 98 E CA 0.705 57.356 56.400 0.417 0.000 0.857 98 E CB -0.534 29.423 29.700 0.427 0.000 0.775 98 E HN 0.361 nan 8.360 nan 0.000 0.525 99 I N 1.752 122.384 120.570 0.104 0.000 2.264 99 I HA -0.295 3.873 4.170 -0.002 0.000 0.248 99 I C 2.242 178.236 176.117 -0.205 0.000 1.111 99 I CA 1.355 62.614 61.300 -0.069 0.000 1.382 99 I CB -0.217 37.791 38.000 0.014 0.000 1.060 99 I HN 0.232 nan 8.210 nan 0.000 0.418 100 F N 0.910 120.756 119.950 -0.174 0.000 2.147 100 F HA -0.282 4.244 4.527 -0.002 0.000 0.301 100 F C 1.866 177.531 175.800 -0.225 0.000 1.084 100 F CA 1.613 59.493 58.000 -0.200 0.000 1.268 100 F CB -1.243 37.621 39.000 -0.227 0.000 1.009 100 F HN 0.096 nan 8.300 nan 0.000 0.486 101 L N 0.821 121.149 121.223 -1.492 0.000 2.109 101 L HA -0.005 4.334 4.340 -0.002 0.000 0.207 101 L C 2.823 179.269 176.870 -0.706 0.000 1.086 101 L CA 1.624 55.787 54.840 -1.129 0.000 0.760 101 L CB -0.914 40.548 42.059 -0.993 0.000 0.910 101 L HN 0.295 nan 8.230 nan 0.000 0.437 102 R N -0.634 119.308 120.500 -0.930 0.000 2.083 102 R HA -0.175 4.164 4.340 -0.002 0.000 0.237 102 R C 1.996 178.093 176.300 -0.338 0.000 1.137 102 R CA 1.604 57.236 56.100 -0.781 0.000 0.951 102 R CB -0.116 29.667 30.300 -0.862 0.000 0.851 102 R HN 0.326 nan 8.270 nan 0.000 0.434 103 E N 0.815 120.850 120.200 -0.275 0.000 2.110 103 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 103 E C 2.106 178.645 176.600 -0.102 0.000 0.988 103 E CA 1.014 57.333 56.400 -0.135 0.000 0.804 103 E CB -0.219 29.432 29.700 -0.082 0.000 0.745 103 E HN 0.445 nan 8.360 nan 0.000 0.458 104 L N 0.180 121.323 121.223 -0.133 0.000 2.072 104 L HA -0.078 4.261 4.340 -0.002 0.000 0.205 104 L C 2.532 179.360 176.870 -0.071 0.000 1.079 104 L CA 0.752 55.548 54.840 -0.073 0.000 0.752 104 L CB -0.370 41.652 42.059 -0.062 0.000 0.906 104 L HN 0.081 nan 8.230 nan 0.000 0.436 105 I N -0.726 119.786 120.570 -0.097 0.000 2.226 105 I HA -0.303 3.865 4.170 -0.002 0.000 0.245 105 I C 2.877 178.984 176.117 -0.017 0.000 1.100 105 I CA 1.348 62.621 61.300 -0.045 0.000 1.374 105 I CB -0.247 37.734 38.000 -0.032 0.000 1.057 105 I HN 0.235 nan 8.210 nan 0.000 0.413 106 S N 1.249 116.930 115.700 -0.032 0.000 2.356 106 S HA -0.202 4.266 4.470 -0.002 0.000 0.223 106 S C 1.904 176.495 174.600 -0.014 0.000 1.032 106 S CA 1.840 60.035 58.200 -0.009 0.000 1.005 106 S CB -0.300 62.885 63.200 -0.026 0.000 0.867 106 S HN 0.404 nan 8.310 nan 0.000 0.449 107 N N 1.905 120.583 118.700 -0.037 0.000 2.166 107 N HA 0.014 4.753 4.740 -0.002 0.000 0.186 107 N C 1.945 177.419 175.510 -0.060 0.000 1.019 107 N CA 1.333 54.351 53.050 -0.053 0.000 0.856 107 N CB -1.005 37.441 38.487 -0.069 0.000 0.993 107 N HN 0.545 nan 8.380 nan 0.000 0.426 108 A N 0.389 123.176 122.820 -0.055 0.000 1.883 108 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 108 A C 2.500 180.036 177.584 -0.080 0.000 1.186 108 A CA 2.078 54.072 52.037 -0.072 0.000 0.624 108 A CB -1.013 17.954 19.000 -0.054 0.000 0.822 108 A HN 0.327 nan 8.150 nan 0.000 0.444 109 S N -0.469 115.228 115.700 -0.005 0.000 2.356 109 S HA -0.238 4.231 4.470 -0.002 0.000 0.223 109 S C 1.869 176.505 174.600 0.060 0.000 1.032 109 S CA 1.980 60.233 58.200 0.090 0.000 1.005 109 S CB -0.517 62.782 63.200 0.164 0.000 0.867 109 S HN 0.648 nan 8.310 nan 0.000 0.449 110 D N 0.662 121.075 120.400 0.021 0.000 2.104 110 D HA -0.062 4.577 4.640 -0.002 0.000 0.194 110 D C 2.052 178.333 176.300 -0.032 0.000 0.994 110 D CA 1.536 55.541 54.000 0.008 0.000 0.830 110 D CB -0.480 40.310 40.800 -0.016 0.000 0.959 110 D HN 0.436 nan 8.370 nan 0.000 0.452 111 A N 0.075 122.847 122.820 -0.079 0.000 1.883 111 A HA -0.150 4.168 4.320 -0.002 0.000 0.217 111 A C 2.446 179.934 177.584 -0.161 0.000 1.186 111 A CA 1.437 53.408 52.037 -0.111 0.000 0.624 111 A CB -0.974 17.950 19.000 -0.128 0.000 0.822 111 A HN 0.382 nan 8.150 nan 0.000 0.444 112 L N -0.660 120.395 121.223 -0.281 0.000 2.046 112 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 112 L C 2.202 178.918 176.870 -0.255 0.000 1.077 112 L CA 1.439 55.958 54.840 -0.535 0.000 0.747 112 L CB -0.701 40.534 42.059 -1.373 0.000 0.896 112 L HN 0.304 nan 8.230 nan 0.000 0.432 113 D N 0.373 120.779 120.400 0.010 0.000 2.123 113 D HA -0.190 4.449 4.640 -0.002 0.000 0.196 113 D C 2.210 178.548 176.300 0.064 0.000 0.992 113 D CA 1.342 55.447 54.000 0.175 0.000 0.833 113 D CB -0.002 40.891 40.800 0.155 0.000 0.954 113 D HN 0.284 nan 8.370 nan 0.000 0.455 114 K N -0.253 120.149 120.400 0.002 0.000 2.155 114 K HA -0.059 4.259 4.320 -0.002 0.000 0.203 114 K C 1.986 178.571 176.600 -0.026 0.000 1.052 114 K CA 0.211 56.492 56.287 -0.009 0.000 0.948 114 K CB 0.096 32.585 32.500 -0.019 0.000 0.728 114 K HN 0.059 nan 8.250 nan 0.000 0.448 115 I N 1.268 121.802 120.570 -0.059 0.000 2.500 115 I HA -0.142 4.026 4.170 -0.002 0.000 0.252 115 I C 2.165 178.261 176.117 -0.035 0.000 1.142 115 I CA 1.119 62.375 61.300 -0.073 0.000 1.451 115 I CB -0.115 37.815 38.000 -0.118 0.000 1.093 115 I HN -0.011 nan 8.210 nan 0.000 0.430 116 R N 0.022 120.520 120.500 -0.002 0.000 2.081 116 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 116 R C 2.282 178.603 176.300 0.034 0.000 1.131 116 R CA 1.733 57.861 56.100 0.046 0.000 0.960 116 R CB -0.328 30.057 30.300 0.141 0.000 0.856 116 R HN 0.369 nan 8.270 nan 0.000 0.436 117 L N 0.363 121.604 121.223 0.030 0.000 1.989 117 L HA -0.226 4.113 4.340 -0.002 0.000 0.211 117 L C 2.445 179.320 176.870 0.008 0.000 1.071 117 L CA 1.470 56.322 54.840 0.021 0.000 0.749 117 L CB -0.421 41.649 42.059 0.018 0.000 0.890 117 L HN 0.255 nan 8.230 nan 0.000 0.431 118 I N -0.108 120.461 120.570 -0.002 0.000 2.248 118 I HA -0.321 3.848 4.170 -0.002 0.000 0.248 118 I C 2.614 178.725 176.117 -0.010 0.000 1.107 118 I CA 1.627 62.922 61.300 -0.009 0.000 1.373 118 I CB -0.386 37.600 38.000 -0.023 0.000 1.055 118 I HN 0.382 nan 8.210 nan 0.000 0.418 119 S N 0.674 116.368 115.700 -0.009 0.000 2.547 119 S HA -0.030 4.438 4.470 -0.002 0.000 0.235 119 S C 1.791 176.392 174.600 0.001 0.000 0.980 119 S CA 0.577 58.773 58.200 -0.006 0.000 0.941 119 S CB -0.541 62.657 63.200 -0.003 0.000 0.763 119 S HN 0.454 nan 8.310 nan 0.000 0.532 120 L N 1.482 122.707 121.223 0.004 0.000 2.131 120 L HA 0.006 4.345 4.340 -0.002 0.000 0.206 120 L C 2.824 179.696 176.870 0.003 0.000 1.087 120 L CA 1.530 56.374 54.840 0.006 0.000 0.767 120 L CB -0.741 41.323 42.059 0.008 0.000 0.917 120 L HN 0.598 nan 8.230 nan 0.000 0.441 121 T N -5.847 108.708 114.554 0.002 0.000 2.990 121 T HA 0.055 4.403 4.350 -0.002 0.000 0.250 121 T C 0.508 175.208 174.700 -0.001 0.000 1.041 121 T CA -0.278 61.823 62.100 0.001 0.000 1.010 121 T CB 0.255 69.124 68.868 0.002 0.000 1.003 121 T HN -0.044 nan 8.240 nan 0.000 0.499 122 D N 1.236 121.634 120.400 -0.003 0.000 2.441 122 D HA 0.310 4.949 4.640 -0.002 0.000 0.231 122 D C 0.418 176.713 176.300 -0.008 0.000 1.073 122 D CA -0.285 53.711 54.000 -0.006 0.000 0.850 122 D CB 1.766 42.560 40.800 -0.010 0.000 1.062 122 D HN 0.050 nan 8.370 nan 0.000 0.524 123 E N 1.706 121.902 120.200 -0.006 0.000 2.204 123 E HA -0.104 4.245 4.350 -0.002 0.000 0.195 123 E C 1.051 177.646 176.600 -0.009 0.000 0.990 123 E CA 0.893 57.290 56.400 -0.006 0.000 0.821 123 E CB 0.162 29.860 29.700 -0.003 0.000 0.750 123 E HN 0.407 nan 8.360 nan 0.000 0.477 124 N N -0.029 118.664 118.700 -0.012 0.000 2.412 124 N HA 0.086 4.824 4.740 -0.002 0.000 0.184 124 N C 1.360 176.854 175.510 -0.027 0.000 1.101 124 N CA 0.695 53.735 53.050 -0.016 0.000 0.881 124 N CB 0.201 38.680 38.487 -0.013 0.000 0.969 124 N HN 0.129 nan 8.380 nan 0.000 0.459 125 A N 1.753 124.555 122.820 -0.030 0.000 1.894 125 A HA -0.170 4.148 4.320 -0.002 0.000 0.220 125 A C 1.613 179.163 177.584 -0.057 0.000 1.237 125 A CA 1.299 53.307 52.037 -0.048 0.000 0.660 125 A CB -0.898 18.078 19.000 -0.041 0.000 0.835 125 A HN 0.329 nan 8.150 nan 0.000 0.461 126 L N -0.923 120.275 121.223 -0.042 0.000 2.888 126 L HA 0.306 4.644 4.340 -0.002 0.000 0.237 126 L C 2.046 178.894 176.870 -0.036 0.000 1.288 126 L CA 0.126 54.940 54.840 -0.043 0.000 1.110 126 L CB -0.632 41.408 42.059 -0.031 0.000 1.441 126 L HN 0.400 nan 8.230 nan 0.000 0.474 127 A N 0.956 123.754 122.820 -0.036 0.000 1.873 127 A HA -0.036 4.283 4.320 -0.002 0.000 0.215 127 A C 2.317 179.883 177.584 -0.030 0.000 1.186 127 A CA 1.603 53.623 52.037 -0.028 0.000 0.616 127 A CB -0.705 18.280 19.000 -0.024 0.000 0.823 127 A HN 0.485 nan 8.150 nan 0.000 0.442 128 G N -1.644 107.133 108.800 -0.039 0.000 2.534 128 G HA2 0.082 4.041 3.960 -0.002 0.000 0.217 128 G HA3 0.082 4.041 3.960 -0.002 0.000 0.217 128 G C 0.414 175.290 174.900 -0.040 0.000 1.128 128 G CA 0.808 45.886 45.100 -0.038 0.000 0.784 128 G HN 0.471 nan 8.290 nan 0.000 0.542 129 N N -0.612 118.062 118.700 -0.044 0.000 3.063 129 N HA 0.023 4.761 4.740 -0.002 0.000 0.242 129 N C 0.280 175.765 175.510 -0.042 0.000 1.146 129 N CA -0.414 52.610 53.050 -0.044 0.000 0.974 129 N CB 1.120 39.574 38.487 -0.056 0.000 1.584 129 N HN -0.109 nan 8.380 nan 0.000 0.636 130 E N 0.683 120.865 120.200 -0.030 0.000 2.347 130 E HA -0.091 4.258 4.350 -0.002 0.000 0.196 130 E C 0.275 176.864 176.600 -0.018 0.000 1.008 130 E CA 0.708 57.096 56.400 -0.021 0.000 0.852 130 E CB 0.375 30.069 29.700 -0.011 0.000 0.783 130 E HN 0.732 nan 8.360 nan 0.000 0.505 131 E N 0.532 120.715 120.200 -0.028 0.000 2.283 131 E HA 0.317 4.666 4.350 -0.002 0.000 0.267 131 E C -0.312 176.263 176.600 -0.042 0.000 1.045 131 E CA -0.424 55.963 56.400 -0.022 0.000 0.884 131 E CB 1.045 30.726 29.700 -0.032 0.000 1.106 131 E HN -0.065 nan 8.360 nan 0.000 0.408 132 L N 2.648 123.861 121.223 -0.017 0.000 2.495 132 L HA 0.299 4.638 4.340 -0.002 0.000 0.248 132 L C -0.358 176.480 176.870 -0.053 0.000 1.229 132 L CA -0.483 54.307 54.840 -0.083 0.000 0.942 132 L CB 0.844 42.898 42.059 -0.008 0.000 1.242 132 L HN 0.755 nan 8.230 nan 0.000 0.484 133 T N -2.007 112.501 114.554 -0.077 0.000 2.858 133 T HA 0.786 5.134 4.350 -0.002 0.000 0.285 133 T C -0.468 174.189 174.700 -0.071 0.000 1.052 133 T CA -0.831 61.262 62.100 -0.011 0.000 1.009 133 T CB 2.657 71.557 68.868 0.053 0.000 1.241 133 T HN -0.090 nan 8.240 nan 0.000 0.542 134 V N 1.177 121.079 119.914 -0.020 0.000 2.524 134 V HA 0.545 4.663 4.120 -0.002 0.000 0.297 134 V C -0.749 175.332 176.094 -0.021 0.000 1.035 134 V CA -0.836 61.441 62.300 -0.038 0.000 0.867 134 V CB 1.612 33.425 31.823 -0.016 0.000 1.004 134 V HN 0.889 nan 8.190 nan 0.000 0.426 135 K N 5.292 125.644 120.400 -0.080 0.000 2.376 135 K HA 0.717 5.035 4.320 -0.002 0.000 0.257 135 K C -1.185 175.471 176.600 0.093 0.000 0.939 135 K CA -0.511 55.698 56.287 -0.131 0.000 0.809 135 K CB 2.680 34.794 32.500 -0.642 0.000 1.121 135 K HN 0.529 nan 8.250 nan 0.000 0.425 136 I N 2.590 123.316 120.570 0.261 0.000 2.377 136 I HA 0.310 4.479 4.170 -0.002 0.000 0.293 136 I C -0.405 175.994 176.117 0.470 0.000 0.987 136 I CA -0.685 60.803 61.300 0.312 0.000 1.185 136 I CB 1.544 39.694 38.000 0.250 0.000 1.341 136 I HN 0.391 nan 8.210 nan 0.000 0.455 137 K N 5.702 126.346 120.400 0.406 0.000 2.502 137 K HA 0.497 4.816 4.320 -0.002 0.000 0.254 137 K C -1.588 175.220 176.600 0.347 0.000 0.947 137 K CA -0.447 56.083 56.287 0.406 0.000 0.834 137 K CB 1.595 34.279 32.500 0.306 0.000 1.112 137 K HN 0.624 nan 8.250 nan 0.000 0.427 138 C N 2.646 122.140 119.300 0.324 0.000 2.330 138 C HA 0.352 4.811 4.460 -0.002 0.000 0.344 138 C C -0.320 174.787 174.990 0.195 0.000 1.273 138 C CA -0.502 58.664 59.018 0.248 0.000 1.879 138 C CB 0.450 28.344 27.740 0.257 0.000 2.376 138 C HN 0.729 nan 8.230 nan 0.000 0.534 139 D N 1.883 122.369 120.400 0.142 0.000 2.404 139 D HA 0.270 4.909 4.640 -0.002 0.000 0.267 139 D C 0.858 177.200 176.300 0.070 0.000 1.194 139 D CA -0.183 53.872 54.000 0.092 0.000 0.910 139 D CB 0.837 41.707 40.800 0.118 0.000 1.090 139 D HN 0.651 nan 8.370 nan 0.000 0.511 140 K N 2.421 122.867 120.400 0.075 0.000 2.032 140 K HA -0.220 4.098 4.320 -0.002 0.000 0.209 140 K C 1.722 178.352 176.600 0.050 0.000 1.048 140 K CA 1.817 58.147 56.287 0.072 0.000 0.927 140 K CB -0.636 31.916 32.500 0.087 0.000 0.712 140 K HN 0.404 nan 8.250 nan 0.000 0.441 141 E N 0.535 120.757 120.200 0.036 0.000 2.049 141 E HA -0.133 4.216 4.350 -0.002 0.000 0.198 141 E C 2.033 178.649 176.600 0.027 0.000 1.007 141 E CA 1.854 58.270 56.400 0.027 0.000 0.809 141 E CB -0.031 29.677 29.700 0.013 0.000 0.749 141 E HN 0.658 nan 8.360 nan 0.000 0.450 142 K N -0.079 120.339 120.400 0.030 0.000 2.459 142 K HA 0.055 4.373 4.320 -0.002 0.000 0.193 142 K C 0.241 176.856 176.600 0.025 0.000 1.030 142 K CA 0.504 56.809 56.287 0.030 0.000 1.026 142 K CB 0.034 32.558 32.500 0.040 0.000 0.809 142 K HN 0.055 nan 8.250 nan 0.000 0.504 143 N N 0.757 119.473 118.700 0.027 0.000 2.776 143 N HA -0.152 4.586 4.740 -0.002 0.000 0.249 143 N C -1.321 174.186 175.510 -0.004 0.000 1.111 143 N CA 0.492 53.555 53.050 0.023 0.000 0.711 143 N CB -1.427 37.072 38.487 0.021 0.000 1.065 143 N HN 0.123 nan 8.380 nan 0.000 0.556 144 L N -0.272 120.935 121.223 -0.026 0.000 2.342 144 L HA 0.716 5.054 4.340 -0.002 0.000 0.271 144 L C -0.153 176.620 176.870 -0.162 0.000 1.008 144 L CA -1.214 53.546 54.840 -0.133 0.000 0.818 144 L CB 1.613 43.540 42.059 -0.220 0.000 1.296 144 L HN 0.080 nan 8.230 nan 0.000 0.427 145 L N 2.049 123.142 121.223 -0.217 0.000 2.349 145 L HA 0.499 4.838 4.340 -0.002 0.000 0.278 145 L C -0.886 175.867 176.870 -0.196 0.000 0.996 145 L CA 0.004 54.792 54.840 -0.087 0.000 0.825 145 L CB 1.069 43.163 42.059 0.060 0.000 1.243 145 L HN 0.427 nan 8.230 nan 0.000 0.412 146 H N 4.550 123.691 119.070 0.119 0.000 2.469 146 H HA 0.602 5.157 4.556 -0.002 0.000 0.342 146 H C -1.078 174.316 175.328 0.111 0.000 1.115 146 H CA -0.654 55.455 56.048 0.101 0.000 1.204 146 H CB 2.276 32.090 29.762 0.086 0.000 1.492 146 H HN 0.364 nan 8.280 nan 0.000 0.499 147 V N 3.903 123.934 119.914 0.196 0.000 2.357 147 V HA 0.167 4.286 4.120 -0.002 0.000 0.281 147 V C -0.034 176.109 176.094 0.081 0.000 1.015 147 V CA -0.530 61.844 62.300 0.124 0.000 0.827 147 V CB 1.488 33.359 31.823 0.079 0.000 1.018 147 V HN 0.780 nan 8.190 nan 0.000 0.432 148 T N 3.975 118.564 114.554 0.057 0.000 2.797 148 T HA 0.618 4.966 4.350 -0.002 0.000 0.279 148 T C -0.576 174.098 174.700 -0.044 0.000 0.991 148 T CA -0.538 61.564 62.100 0.004 0.000 0.979 148 T CB 1.576 70.439 68.868 -0.007 0.000 0.943 148 T HN 0.910 nan 8.240 nan 0.000 0.444 149 D N -0.097 120.264 120.400 -0.065 0.000 2.423 149 D HA 0.499 5.138 4.640 -0.002 0.000 0.235 149 D C 0.296 176.526 176.300 -0.118 0.000 1.011 149 D CA -0.830 53.107 54.000 -0.105 0.000 0.963 149 D CB 1.152 41.880 40.800 -0.120 0.000 1.349 149 D HN 0.408 nan 8.370 nan 0.000 0.508 150 T N -1.873 112.591 114.554 -0.151 0.000 3.308 150 T HA 0.523 4.871 4.350 -0.002 0.000 0.270 150 T C 0.848 175.446 174.700 -0.171 0.000 0.992 150 T CA -0.537 61.479 62.100 -0.141 0.000 0.931 150 T CB -0.190 68.603 68.868 -0.125 0.000 1.142 150 T HN 0.524 nan 8.240 nan 0.000 0.525 151 G N 0.592 109.281 108.800 -0.186 0.000 2.489 151 G HA2 0.336 4.295 3.960 -0.002 0.000 0.271 151 G HA3 0.336 4.295 3.960 -0.002 0.000 0.271 151 G C 1.101 175.907 174.900 -0.157 0.000 1.427 151 G CA -0.110 44.873 45.100 -0.196 0.000 1.057 151 G HN 0.216 nan 8.290 nan 0.000 0.532 152 V N 0.144 119.971 119.914 -0.144 0.000 2.720 152 V HA 0.248 4.367 4.120 -0.002 0.000 0.256 152 V C 1.637 177.646 176.094 -0.142 0.000 1.082 152 V CA 2.488 64.689 62.300 -0.165 0.000 1.101 152 V CB -1.261 30.502 31.823 -0.100 0.000 0.693 152 V HN 2.019 nan 8.190 nan 0.000 0.479 153 G N -0.167 108.598 108.800 -0.058 0.000 2.750 153 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.228 153 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.228 153 G C -0.551 174.420 174.900 0.118 0.000 1.367 153 G CA 0.195 45.299 45.100 0.006 0.000 0.871 153 G HN 0.578 nan 8.290 nan 0.000 0.560 154 M N 0.645 120.291 119.600 0.077 0.000 2.378 154 M HA 0.480 4.958 4.480 -0.002 0.000 0.289 154 M C 0.505 176.770 176.300 -0.057 0.000 1.136 154 M CA -0.312 54.972 55.300 -0.027 0.000 0.917 154 M CB 2.679 35.198 32.600 -0.135 0.000 1.669 154 M HN 1.116 nan 8.290 nan 0.000 0.461 155 T N -1.655 112.774 114.554 -0.209 0.000 2.882 155 T HA 0.334 4.683 4.350 -0.002 0.000 0.287 155 T C 1.010 175.580 174.700 -0.218 0.000 1.014 155 T CA -0.580 61.401 62.100 -0.198 0.000 1.049 155 T CB 1.477 70.174 68.868 -0.285 0.000 1.001 155 T HN 0.879 nan 8.240 nan 0.000 0.525 156 R N 0.864 121.166 120.500 -0.330 0.000 2.113 156 R HA -0.191 4.148 4.340 -0.002 0.000 0.244 156 R C 2.564 178.720 176.300 -0.240 0.000 1.142 156 R CA 2.469 58.314 56.100 -0.425 0.000 0.953 156 R CB -1.252 28.589 30.300 -0.764 0.000 0.860 156 R HN 0.923 nan 8.270 nan 0.000 0.438 157 E N 1.136 121.217 120.200 -0.198 0.000 2.160 157 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 157 E C 1.710 178.218 176.600 -0.154 0.000 0.991 157 E CA 1.683 57.997 56.400 -0.144 0.000 0.810 157 E CB -0.473 29.160 29.700 -0.112 0.000 0.742 157 E HN 0.798 nan 8.360 nan 0.000 0.466 158 E N -0.272 119.819 120.200 -0.182 0.000 2.112 158 E HA 0.051 4.399 4.350 -0.002 0.000 0.190 158 E C 2.363 178.828 176.600 -0.226 0.000 0.979 158 E CA 0.687 56.973 56.400 -0.189 0.000 0.814 158 E CB -0.121 29.457 29.700 -0.203 0.000 0.762 158 E HN 0.491 nan 8.360 nan 0.000 0.460 159 L N 0.805 121.886 121.223 -0.237 0.000 2.012 159 L HA -0.218 4.120 4.340 -0.002 0.000 0.210 159 L C 2.504 179.208 176.870 -0.276 0.000 1.073 159 L CA 0.961 55.619 54.840 -0.304 0.000 0.748 159 L CB -0.603 41.358 42.059 -0.164 0.000 0.891 159 L HN 0.046 nan 8.230 nan 0.000 0.431 160 V N 0.065 119.866 119.914 -0.189 0.000 2.237 160 V HA -0.331 3.787 4.120 -0.002 0.000 0.245 160 V C 2.531 178.542 176.094 -0.138 0.000 1.046 160 V CA 2.336 64.510 62.300 -0.210 0.000 1.007 160 V CB -0.556 31.047 31.823 -0.367 0.000 0.638 160 V HN 0.446 nan 8.190 nan 0.000 0.445 161 K N 0.160 120.489 120.400 -0.117 0.000 2.044 161 K HA -0.088 4.231 4.320 -0.002 0.000 0.204 161 K C 1.874 178.438 176.600 -0.060 0.000 1.049 161 K CA 1.460 57.714 56.287 -0.055 0.000 0.945 161 K CB -0.214 32.259 32.500 -0.045 0.000 0.724 161 K HN 0.421 nan 8.250 nan 0.000 0.440 162 N N 0.505 119.130 118.700 -0.124 0.000 2.550 162 N HA -0.064 4.675 4.740 -0.002 0.000 0.186 162 N C 1.212 176.622 175.510 -0.166 0.000 1.110 162 N CA 0.771 53.741 53.050 -0.133 0.000 0.912 162 N CB 0.304 38.683 38.487 -0.179 0.000 0.968 162 N HN 0.297 nan 8.380 nan 0.000 0.448 163 L N -1.406 119.687 121.223 -0.217 0.000 2.717 163 L HA 0.234 4.572 4.340 -0.002 0.000 0.239 163 L C 1.994 178.949 176.870 0.141 0.000 1.086 163 L CA 0.142 54.849 54.840 -0.221 0.000 0.897 163 L CB 0.325 41.913 42.059 -0.784 0.000 1.214 163 L HN 0.004 nan 8.230 nan 0.000 0.508 164 G N -0.205 108.621 108.800 0.043 0.000 2.986 164 G HA2 0.076 4.034 3.960 -0.002 0.000 0.213 164 G HA3 0.076 4.034 3.960 -0.002 0.000 0.213 164 G C 0.571 175.677 174.900 0.343 0.000 1.156 164 G CA 0.816 46.068 45.100 0.254 0.000 0.763 164 G HN 0.314 nan 8.290 nan 0.000 0.547 165 T N -4.375 110.313 114.554 0.224 0.000 2.864 165 T HA 0.733 5.082 4.350 -0.002 0.000 0.299 165 T C -0.579 174.206 174.700 0.142 0.000 1.166 165 T CA -0.024 62.181 62.100 0.175 0.000 1.007 165 T CB 1.708 70.648 68.868 0.121 0.000 1.219 165 T HN 0.894 nan 8.240 nan 0.000 0.506 188 T N -1.246 113.311 114.554 0.006 0.000 3.129 188 T HA 0.091 4.440 4.350 -0.002 0.000 0.251 188 T C 1.922 176.630 174.700 0.014 0.000 1.117 188 T CA 0.841 62.948 62.100 0.012 0.000 1.034 188 T CB 0.151 69.028 68.868 0.016 0.000 0.968 188 T HN 0.487 nan 8.240 nan 0.000 0.526 189 S N 2.575 118.283 115.700 0.012 0.000 2.378 189 S HA -0.251 4.218 4.470 -0.002 0.000 0.229 189 S C 1.627 176.236 174.600 0.015 0.000 1.052 189 S CA 1.758 59.968 58.200 0.017 0.000 1.084 189 S CB -0.434 62.779 63.200 0.021 0.000 0.950 189 S HN 0.770 nan 8.310 nan 0.000 0.440 190 E N -0.129 120.077 120.200 0.011 0.000 2.419 190 E HA 0.171 4.519 4.350 -0.002 0.000 0.190 190 E C 0.806 177.408 176.600 0.003 0.000 1.040 190 E CA -0.153 56.250 56.400 0.004 0.000 0.900 190 E CB 0.307 30.007 29.700 -0.000 0.000 1.054 190 E HN 0.382 nan 8.360 nan 0.000 0.462 191 L N 0.541 121.770 121.223 0.009 0.000 2.590 191 L HA 0.170 4.509 4.340 -0.002 0.000 0.227 191 L C 1.637 178.518 176.870 0.018 0.000 1.099 191 L CA 0.582 55.429 54.840 0.011 0.000 0.872 191 L CB 0.280 42.346 42.059 0.012 0.000 1.088 191 L HN 0.131 nan 8.230 nan 0.000 0.479 192 I N -4.603 115.981 120.570 0.023 0.000 2.852 192 I HA 0.272 4.441 4.170 -0.002 0.000 0.264 192 I C 2.011 178.148 176.117 0.035 0.000 1.179 192 I CA 0.883 62.206 61.300 0.038 0.000 1.480 192 I CB -0.974 37.055 38.000 0.049 0.000 1.111 192 I HN 0.070 nan 8.210 nan 0.000 0.441 193 G N 0.669 109.480 108.800 0.017 0.000 2.403 193 G HA2 -0.160 3.798 3.960 -0.002 0.000 0.216 193 G HA3 -0.160 3.798 3.960 -0.002 0.000 0.216 193 G C 1.600 176.505 174.900 0.008 0.000 1.154 193 G CA 0.251 45.356 45.100 0.008 0.000 0.784 193 G HN 0.312 nan 8.290 nan 0.000 0.538 194 Q N -0.428 119.377 119.800 0.007 0.000 2.030 194 Q HA -0.151 4.188 4.340 -0.002 0.000 0.204 194 Q C 2.607 178.615 176.000 0.013 0.000 0.986 194 Q CA 2.052 57.858 55.803 0.005 0.000 0.843 194 Q CB -0.756 27.984 28.738 0.004 0.000 0.904 194 Q HN 0.606 nan 8.270 nan 0.000 0.420 195 F N -0.307 119.657 119.950 0.023 0.000 2.661 195 F HA 0.279 4.804 4.527 -0.002 0.000 0.298 195 F C 1.504 177.330 175.800 0.043 0.000 1.137 195 F CA 0.881 58.901 58.000 0.032 0.000 1.454 195 F CB -0.630 38.394 39.000 0.039 0.000 1.103 195 F HN 0.285 nan 8.300 nan 0.000 0.577 196 G N 0.092 108.918 108.800 0.043 0.000 2.341 196 G HA2 0.092 4.051 3.960 -0.002 0.000 0.278 196 G HA3 0.092 4.051 3.960 -0.002 0.000 0.278 196 G C 0.363 175.320 174.900 0.096 0.000 1.111 196 G CA 0.630 45.758 45.100 0.046 0.000 0.982 196 G HN 2.092 nan 8.290 nan 0.000 0.502 197 V N -3.117 116.876 119.914 0.131 0.000 3.276 197 V HA 0.614 4.732 4.120 -0.002 0.000 0.319 197 V C 2.053 178.284 176.094 0.228 0.000 1.476 197 V CA 1.125 63.585 62.300 0.267 0.000 1.097 197 V CB -0.008 31.983 31.823 0.280 0.000 0.988 197 V HN 1.010 nan 8.190 nan 0.000 0.473 198 G N 1.129 109.994 108.800 0.107 0.000 2.469 198 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.219 198 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.219 198 G C 1.189 176.110 174.900 0.035 0.000 1.150 198 G CA 1.513 46.650 45.100 0.061 0.000 0.763 198 G HN 0.581 nan 8.290 nan 0.000 0.561 199 F N 1.425 121.269 119.950 -0.177 0.000 2.063 199 F HA -0.268 4.258 4.527 -0.003 0.000 0.297 199 F C 2.338 177.983 175.800 -0.259 0.000 1.099 199 F CA 1.530 59.343 58.000 -0.312 0.000 1.220 199 F CB -0.731 37.933 39.000 -0.560 0.000 0.972 199 F HN 0.257 nan 8.300 nan 0.000 0.487 200 Y N 0.882 121.019 120.300 -0.271 0.000 2.556 200 Y HA -0.151 4.398 4.550 -0.002 0.000 0.290 200 Y C 2.783 178.595 175.900 -0.147 0.000 1.149 200 Y CA 1.025 58.974 58.100 -0.252 0.000 1.329 200 Y CB -1.532 36.931 38.460 0.004 0.000 0.975 200 Y HN 0.266 nan 8.280 nan 0.000 0.561 201 S N -0.767 114.921 115.700 -0.020 0.000 2.547 201 S HA -0.066 4.403 4.470 -0.002 0.000 0.235 201 S C 2.126 176.688 174.600 -0.063 0.000 0.980 201 S CA 0.473 58.680 58.200 0.013 0.000 0.941 201 S CB -0.460 62.764 63.200 0.039 0.000 0.763 201 S HN 0.386 nan 8.310 nan 0.000 0.532 202 A N 0.994 123.665 122.820 -0.247 0.000 2.015 202 A HA 0.208 4.526 4.320 -0.002 0.000 0.219 202 A C 1.554 178.861 177.584 -0.462 0.000 1.163 202 A CA 0.714 52.522 52.037 -0.382 0.000 0.646 202 A CB -0.900 17.770 19.000 -0.551 0.000 0.806 202 A HN 0.538 nan 8.150 nan 0.000 0.448 203 F N -0.066 119.772 119.950 -0.187 0.000 2.699 203 F HA 0.059 4.585 4.527 -0.002 0.000 0.298 203 F C 1.699 177.422 175.800 -0.127 0.000 1.154 203 F CA 0.393 58.314 58.000 -0.133 0.000 1.457 203 F CB -0.393 38.557 39.000 -0.083 0.000 1.106 203 F HN 0.117 nan 8.300 nan 0.000 0.585 204 L N -0.546 120.663 121.223 -0.022 0.000 2.275 204 L HA -0.108 4.231 4.340 -0.002 0.000 0.215 204 L C 1.822 178.618 176.870 -0.123 0.000 1.119 204 L CA 0.908 55.728 54.840 -0.034 0.000 0.790 204 L CB -0.275 41.769 42.059 -0.024 0.000 0.919 204 L HN 0.180 nan 8.230 nan 0.000 0.443 205 V N -5.747 113.993 119.914 -0.291 0.000 3.382 205 V HA 0.536 4.655 4.120 -0.002 0.000 0.296 205 V C 0.421 176.343 176.094 -0.286 0.000 1.529 205 V CA -0.081 62.003 62.300 -0.359 0.000 1.048 205 V CB 0.147 31.490 31.823 -0.801 0.000 0.878 205 V HN 0.062 nan 8.190 nan 0.000 0.442 206 A N 0.058 122.738 122.820 -0.234 0.000 2.343 206 A HA 0.695 5.013 4.320 -0.002 0.000 0.316 206 A C 0.295 177.890 177.584 0.018 0.000 1.104 206 A CA -0.155 51.790 52.037 -0.152 0.000 0.768 206 A CB 1.317 20.163 19.000 -0.258 0.000 1.213 206 A HN 0.121 nan 8.150 nan 0.000 0.456 207 D N 0.552 120.976 120.400 0.040 0.000 2.234 207 D HA 0.033 4.672 4.640 -0.002 0.000 0.205 207 D C 0.264 176.669 176.300 0.176 0.000 0.962 207 D CA 1.454 55.517 54.000 0.104 0.000 0.855 207 D CB 0.386 41.221 40.800 0.059 0.000 0.951 207 D HN 0.551 nan 8.370 nan 0.000 0.500 208 K N 0.070 120.544 120.400 0.123 0.000 2.501 208 K HA 0.403 4.721 4.320 -0.002 0.000 0.252 208 K C -1.663 174.978 176.600 0.068 0.000 0.934 208 K CA -0.499 55.886 56.287 0.163 0.000 0.797 208 K CB 2.776 35.345 32.500 0.115 0.000 1.270 208 K HN -0.333 nan 8.250 nan 0.000 0.431 209 V N 5.287 125.264 119.914 0.105 0.000 2.495 209 V HA 0.540 4.658 4.120 -0.002 0.000 0.298 209 V C -0.480 175.794 176.094 0.300 0.000 1.031 209 V CA -0.761 61.579 62.300 0.066 0.000 0.871 209 V CB 1.475 33.189 31.823 -0.181 0.000 0.988 209 V HN 0.628 nan 8.190 nan 0.000 0.432 210 I N 4.328 125.056 120.570 0.263 0.000 2.509 210 I HA 0.578 4.747 4.170 -0.002 0.000 0.293 210 I C -0.730 175.584 176.117 0.328 0.000 1.020 210 I CA -0.864 60.630 61.300 0.324 0.000 1.088 210 I CB 2.335 40.456 38.000 0.202 0.000 1.267 210 I HN 0.258 nan 8.210 nan 0.000 0.430 211 V N 4.336 124.485 119.914 0.392 0.000 2.349 211 V HA 0.359 4.478 4.120 -0.002 0.000 0.284 211 V C -0.278 175.912 176.094 0.160 0.000 1.014 211 V CA -0.409 62.007 62.300 0.194 0.000 0.826 211 V CB 1.657 33.471 31.823 -0.016 0.000 1.009 211 V HN 0.755 nan 8.190 nan 0.000 0.431 212 T N 3.615 118.235 114.554 0.109 0.000 2.767 212 T HA 0.576 4.925 4.350 -0.002 0.000 0.284 212 T C -0.168 174.560 174.700 0.047 0.000 0.973 212 T CA -0.269 61.886 62.100 0.092 0.000 0.996 212 T CB 1.368 70.283 68.868 0.079 0.000 0.927 212 T HN 0.620 nan 8.240 nan 0.000 0.456 213 S N 2.166 117.899 115.700 0.054 0.000 2.546 213 S HA 0.628 5.097 4.470 -0.002 0.000 0.272 213 S C -1.536 173.101 174.600 0.062 0.000 1.140 213 S CA -0.878 57.339 58.200 0.028 0.000 0.920 213 S CB 1.216 64.409 63.200 -0.012 0.000 1.083 213 S HN 0.551 nan 8.310 nan 0.000 0.476 214 K N 3.131 123.556 120.400 0.042 0.000 2.450 214 K HA 0.420 4.739 4.320 -0.002 0.000 0.257 214 K C -1.463 175.174 176.600 0.062 0.000 0.953 214 K CA -0.506 55.816 56.287 0.058 0.000 0.844 214 K CB 0.648 33.159 32.500 0.020 0.000 1.103 214 K HN 0.749 nan 8.250 nan 0.000 0.429 215 H N 4.186 123.256 119.070 -0.001 0.000 2.466 215 H HA 0.294 4.849 4.556 -0.002 0.000 0.338 215 H C 0.174 175.496 175.328 -0.009 0.000 1.091 215 H CA -0.280 55.757 56.048 -0.019 0.000 1.207 215 H CB 1.351 31.095 29.762 -0.030 0.000 1.466 215 H HN 0.683 nan 8.280 nan 0.000 0.493 216 N N 3.125 121.686 118.700 -0.231 0.000 2.139 216 N HA -0.244 4.494 4.740 -0.002 0.000 0.199 216 N C 0.508 176.078 175.510 0.100 0.000 1.003 216 N CA 1.387 54.388 53.050 -0.082 0.000 0.892 216 N CB 0.004 38.383 38.487 -0.180 0.000 1.039 216 N HN 0.594 nan 8.380 nan 0.000 0.461 217 N N 0.867 119.770 118.700 0.339 0.000 2.346 217 N HA 0.047 4.785 4.740 -0.002 0.000 0.225 217 N C -0.699 174.892 175.510 0.136 0.000 1.144 217 N CA 0.247 53.421 53.050 0.207 0.000 0.837 217 N CB 0.288 38.879 38.487 0.172 0.000 1.069 217 N HN 0.296 nan 8.380 nan 0.000 0.487 218 D N -1.568 118.920 120.400 0.147 0.000 2.738 218 D HA 0.103 4.742 4.640 -0.002 0.000 0.308 218 D C -0.720 175.662 176.300 0.136 0.000 1.311 218 D CA -0.275 53.799 54.000 0.124 0.000 0.799 218 D CB 0.867 41.726 40.800 0.098 0.000 1.332 218 D HN 0.054 nan 8.370 nan 0.000 0.441 219 T N -1.471 113.188 114.554 0.175 0.000 2.902 219 T HA 0.462 4.811 4.350 -0.002 0.000 0.280 219 T C 0.381 175.153 174.700 0.120 0.000 0.992 219 T CA -0.639 61.518 62.100 0.095 0.000 1.015 219 T CB 1.074 69.949 68.868 0.011 0.000 1.044 219 T HN 0.352 nan 8.240 nan 0.000 0.520 220 Q N 0.691 120.489 119.800 -0.003 0.000 2.337 220 Q HA 0.217 4.555 4.340 -0.002 0.000 0.270 220 Q C -1.051 174.876 176.000 -0.122 0.000 1.002 220 Q CA 0.202 56.012 55.803 0.012 0.000 0.888 220 Q CB 0.210 28.939 28.738 -0.015 0.000 1.222 220 Q HN 0.811 nan 8.270 nan 0.000 0.400 221 H N 1.740 120.837 119.070 0.045 0.000 2.946 221 H HA 0.576 5.131 4.556 -0.003 0.000 0.365 221 H C -1.013 174.369 175.328 0.089 0.000 1.197 221 H CA -0.616 55.471 56.048 0.066 0.000 1.131 221 H CB 1.436 31.240 29.762 0.070 0.000 1.849 221 H HN 0.524 nan 8.280 nan 0.000 0.555 222 I N 1.079 121.801 120.570 0.254 0.000 2.466 222 I HA 0.153 4.321 4.170 -0.002 0.000 0.289 222 I C -1.272 175.029 176.117 0.306 0.000 1.026 222 I CA -0.565 60.874 61.300 0.231 0.000 1.078 222 I CB 1.803 39.899 38.000 0.161 0.000 1.249 222 I HN 0.454 nan 8.210 nan 0.000 0.429 223 W N 7.653 129.014 121.300 0.102 0.000 2.475 223 W HA 0.525 5.184 4.660 -0.002 0.000 0.317 223 W C -0.560 176.051 176.519 0.153 0.000 1.046 223 W CA -0.158 57.257 57.345 0.115 0.000 1.215 223 W CB 1.234 30.700 29.460 0.011 0.000 1.335 223 W HN 0.517 nan 8.180 nan 0.000 0.471 224 E N 3.859 123.961 120.200 -0.162 0.000 2.343 224 E HA 0.784 5.133 4.350 -0.002 0.000 0.270 224 E C -1.313 175.002 176.600 -0.476 0.000 0.895 224 E CA -1.052 55.252 56.400 -0.160 0.000 0.767 224 E CB 2.213 31.915 29.700 0.003 0.000 1.248 224 E HN 0.205 nan 8.360 nan 0.000 0.440 225 S N 0.580 116.167 115.700 -0.187 0.000 2.558 225 S HA 0.339 4.807 4.470 -0.002 0.000 0.277 225 S C -1.531 173.251 174.600 0.303 0.000 1.143 225 S CA -0.255 57.960 58.200 0.025 0.000 0.865 225 S CB 1.002 64.232 63.200 0.049 0.000 1.102 225 S HN 0.721 nan 8.310 nan 0.000 0.454 226 D N 1.410 121.953 120.400 0.238 0.000 2.479 226 D HA 0.200 4.839 4.640 -0.002 0.000 0.218 226 D C 0.926 177.225 176.300 -0.001 0.000 1.177 226 D CA 0.826 54.948 54.000 0.203 0.000 0.830 226 D CB 0.015 40.879 40.800 0.108 0.000 1.014 226 D HN 1.216 nan 8.370 nan 0.000 0.503 227 S N -0.298 115.352 115.700 -0.084 0.000 2.154 227 S HA -0.255 4.214 4.470 -0.002 0.000 0.247 227 S C 0.729 175.289 174.600 -0.066 0.000 1.170 227 S CA 0.746 58.703 58.200 -0.405 0.000 1.419 227 S CB -2.399 60.280 63.200 -0.868 0.000 1.768 227 S HN 0.332 nan 8.310 nan 0.000 0.587 228 N N 3.173 121.906 118.700 0.056 0.000 2.336 228 N HA 0.251 4.989 4.740 -0.002 0.000 0.189 228 N C 0.464 176.077 175.510 0.172 0.000 1.113 228 N CA 1.102 54.203 53.050 0.085 0.000 0.858 228 N CB 0.211 38.713 38.487 0.025 0.000 0.970 228 N HN 1.027 nan 8.380 nan 0.000 0.471 229 E N -0.579 119.796 120.200 0.291 0.000 2.154 229 E HA 0.259 4.607 4.350 -0.002 0.000 0.253 229 E C -1.573 175.105 176.600 0.130 0.000 1.475 229 E CA -0.950 55.530 56.400 0.132 0.000 0.933 229 E CB 0.641 30.326 29.700 -0.024 0.000 1.511 229 E HN -0.094 nan 8.360 nan 0.000 0.467 230 F N -0.468 119.335 119.950 -0.245 0.000 2.744 230 F HA 0.772 5.298 4.527 -0.002 0.000 0.311 230 F C -1.779 173.862 175.800 -0.266 0.000 1.144 230 F CA 0.022 57.761 58.000 -0.435 0.000 0.938 230 F CB 1.480 39.962 39.000 -0.865 0.000 1.292 230 F HN 0.845 nan 8.300 nan 0.000 0.444 231 S N 0.922 116.600 115.700 -0.035 0.000 2.564 231 S HA 0.890 5.358 4.470 -0.002 0.000 0.274 231 S C -1.927 172.793 174.600 0.199 0.000 1.124 231 S CA -0.801 57.452 58.200 0.090 0.000 0.869 231 S CB 1.707 64.910 63.200 0.006 0.000 1.105 231 S HN 0.995 nan 8.310 nan 0.000 0.472 232 V N 2.853 122.976 119.914 0.350 0.000 2.444 232 V HA 0.647 4.765 4.120 -0.002 0.000 0.294 232 V C -0.301 175.968 176.094 0.290 0.000 1.022 232 V CA -0.596 61.904 62.300 0.333 0.000 0.850 232 V CB 0.862 32.880 31.823 0.325 0.000 0.992 232 V HN 0.992 nan 8.190 nan 0.000 0.426 233 I N 1.654 122.377 120.570 0.255 0.000 2.828 233 I HA 0.983 5.151 4.170 -0.002 0.000 0.302 233 I C 0.152 176.397 176.117 0.213 0.000 1.101 233 I CA -1.083 60.344 61.300 0.213 0.000 1.031 233 I CB 2.239 40.312 38.000 0.121 0.000 1.231 233 I HN 0.580 nan 8.210 nan 0.000 0.427 234 A N 2.903 125.791 122.820 0.112 0.000 2.488 234 A HA 0.126 4.445 4.320 -0.002 0.000 0.249 234 A C -0.059 177.445 177.584 -0.133 0.000 1.083 234 A CA -0.010 51.896 52.037 -0.218 0.000 0.768 234 A CB -0.039 18.844 19.000 -0.195 0.000 1.017 234 A HN 0.798 nan 8.150 nan 0.000 0.496 235 D N 3.518 123.813 120.400 -0.176 0.000 2.382 235 D HA 0.113 4.751 4.640 -0.002 0.000 0.259 235 D C -1.081 175.180 176.300 -0.064 0.000 1.224 235 D CA -1.275 52.683 54.000 -0.070 0.000 0.894 235 D CB 1.025 41.794 40.800 -0.051 0.000 1.127 235 D HN 0.331 nan 8.370 nan 0.000 0.487 236 P HA -0.015 nan 4.420 nan 0.000 0.237 236 P C 0.721 178.007 177.300 -0.023 0.000 1.178 236 P CA 0.389 63.474 63.100 -0.025 0.000 0.766 236 P CB 0.442 32.136 31.700 -0.011 0.000 0.876 237 R N -0.455 120.032 120.500 -0.023 0.000 2.276 237 R HA 0.310 4.648 4.340 -0.002 0.000 0.196 237 R C 1.264 177.549 176.300 -0.026 0.000 0.961 237 R CA 0.551 56.639 56.100 -0.021 0.000 1.024 237 R CB -0.186 30.104 30.300 -0.017 0.000 0.940 237 R HN 0.201 nan 8.270 nan 0.000 0.480 238 G N 1.694 110.473 108.800 -0.034 0.000 2.660 238 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.247 238 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.247 238 G C -0.908 173.973 174.900 -0.032 0.000 1.328 238 G CA -0.402 44.677 45.100 -0.035 0.000 0.884 238 G HN 0.346 nan 8.290 nan 0.000 0.531 239 N N 0.715 119.399 118.700 -0.026 0.000 2.498 239 N HA 0.323 5.062 4.740 -0.002 0.000 0.277 239 N C 1.685 177.183 175.510 -0.020 0.000 1.208 239 N CA 1.123 54.161 53.050 -0.019 0.000 1.029 239 N CB 0.292 38.771 38.487 -0.014 0.000 1.403 239 N HN 1.010 nan 8.380 nan 0.000 0.500 240 T N -0.114 114.427 114.554 -0.022 0.000 3.051 240 T HA 0.076 4.424 4.350 -0.002 0.000 0.255 240 T C 1.606 176.289 174.700 -0.029 0.000 1.085 240 T CA 0.238 62.322 62.100 -0.026 0.000 1.109 240 T CB -0.141 68.709 68.868 -0.030 0.000 0.921 240 T HN 0.341 nan 8.240 nan 0.000 0.488 241 L N 0.559 121.767 121.223 -0.026 0.000 2.341 241 L HA 0.323 4.662 4.340 -0.002 0.000 0.214 241 L C 2.531 179.380 176.870 -0.035 0.000 1.115 241 L CA 0.769 55.591 54.840 -0.031 0.000 0.820 241 L CB -0.711 41.333 42.059 -0.025 0.000 0.944 241 L HN 0.623 nan 8.230 nan 0.000 0.452 242 G N 0.530 109.312 108.800 -0.030 0.000 2.990 242 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.225 242 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.225 242 G C 0.555 175.431 174.900 -0.040 0.000 1.304 242 G CA 0.452 45.532 45.100 -0.033 0.000 0.816 242 G HN 0.365 nan 8.290 nan 0.000 0.528 243 R N -0.494 119.976 120.500 -0.050 0.000 2.858 243 R HA 0.535 4.873 4.340 -0.002 0.000 0.252 243 R C 0.090 176.346 176.300 -0.073 0.000 1.063 243 R CA 0.632 56.692 56.100 -0.067 0.000 0.955 243 R CB 0.533 30.777 30.300 -0.093 0.000 1.259 243 R HN 2.285 nan 8.270 nan 0.000 0.477 244 G N 0.879 109.636 108.800 -0.073 0.000 2.352 244 G HA2 -0.008 3.950 3.960 -0.002 0.000 0.324 244 G HA3 -0.008 3.950 3.960 -0.002 0.000 0.324 244 G C -1.411 173.457 174.900 -0.053 0.000 1.249 244 G CA -0.311 44.743 45.100 -0.077 0.000 1.053 244 G HN 0.644 nan 8.290 nan 0.000 0.492 245 T N 0.035 114.554 114.554 -0.059 0.000 2.916 245 T HA 0.722 5.071 4.350 -0.002 0.000 0.305 245 T C -0.795 173.891 174.700 -0.023 0.000 1.119 245 T CA -0.064 62.010 62.100 -0.044 0.000 1.008 245 T CB 2.050 70.873 68.868 -0.075 0.000 1.129 245 T HN 0.813 nan 8.240 nan 0.000 0.480 246 T N 2.954 117.513 114.554 0.008 0.000 2.812 246 T HA 0.534 4.883 4.350 -0.002 0.000 0.282 246 T C -0.514 174.233 174.700 0.079 0.000 0.990 246 T CA -0.625 61.506 62.100 0.050 0.000 0.960 246 T CB 0.524 69.434 68.868 0.070 0.000 0.948 246 T HN 0.329 nan 8.240 nan 0.000 0.438 247 I N 3.791 124.417 120.570 0.093 0.000 2.307 247 I HA 0.310 4.478 4.170 -0.002 0.000 0.289 247 I C 0.424 176.617 176.117 0.127 0.000 1.021 247 I CA -0.418 60.945 61.300 0.105 0.000 1.224 247 I CB 0.830 38.884 38.000 0.090 0.000 1.376 247 I HN 0.543 nan 8.210 nan 0.000 0.470 248 T N 7.795 122.424 114.554 0.125 0.000 2.770 248 T HA 0.623 4.971 4.350 -0.002 0.000 0.283 248 T C 0.043 174.736 174.700 -0.012 0.000 0.988 248 T CA -0.422 61.703 62.100 0.043 0.000 0.957 248 T CB 1.264 70.204 68.868 0.121 0.000 0.930 248 T HN 0.253 nan 8.240 nan 0.000 0.443 249 L N 3.186 124.356 121.223 -0.088 0.000 2.322 249 L HA 0.574 4.913 4.340 -0.002 0.000 0.281 249 L C -0.234 176.575 176.870 -0.102 0.000 1.014 249 L CA -1.219 53.561 54.840 -0.100 0.000 0.815 249 L CB 1.752 43.731 42.059 -0.133 0.000 1.247 249 L HN 0.335 nan 8.230 nan 0.000 0.421 250 V N 4.881 124.755 119.914 -0.067 0.000 2.284 250 V HA 0.209 4.327 4.120 -0.002 0.000 0.260 250 V C 0.530 176.595 176.094 -0.050 0.000 1.084 250 V CA -0.450 61.826 62.300 -0.040 0.000 0.894 250 V CB 0.317 32.139 31.823 -0.000 0.000 1.119 250 V HN 0.527 nan 8.190 nan 0.000 0.484 251 L N 4.112 125.300 121.223 -0.059 0.000 2.514 251 L HA 0.141 4.479 4.340 -0.002 0.000 0.280 251 L C 0.938 177.793 176.870 -0.024 0.000 1.223 251 L CA 0.248 55.050 54.840 -0.063 0.000 0.864 251 L CB 0.090 42.135 42.059 -0.024 0.000 1.118 251 L HN 0.522 nan 8.230 nan 0.000 0.494 252 K N 1.807 122.189 120.400 -0.030 0.000 2.180 252 K HA 0.005 4.324 4.320 -0.002 0.000 0.251 252 K C 1.210 177.823 176.600 0.022 0.000 1.014 252 K CA -0.256 56.031 56.287 0.000 0.000 0.913 252 K CB 0.620 33.119 32.500 -0.001 0.000 1.008 252 K HN 0.651 nan 8.250 nan 0.000 0.490 253 E N 1.676 121.892 120.200 0.026 0.000 2.077 253 E HA -0.269 4.079 4.350 -0.002 0.000 0.193 253 E C 1.106 177.732 176.600 0.044 0.000 0.989 253 E CA 1.517 57.937 56.400 0.033 0.000 0.800 253 E CB -0.178 29.538 29.700 0.027 0.000 0.746 253 E HN 0.715 nan 8.360 nan 0.000 0.452 254 E N 1.122 121.349 120.200 0.045 0.000 2.516 254 E HA -0.012 4.336 4.350 -0.002 0.000 0.199 254 E C 1.184 177.837 176.600 0.089 0.000 1.069 254 E CA 0.687 57.121 56.400 0.057 0.000 0.876 254 E CB 0.187 29.919 29.700 0.052 0.000 0.843 254 E HN 0.332 nan 8.360 nan 0.000 0.530 255 A N 1.328 124.209 122.820 0.101 0.000 2.503 255 A HA 0.142 4.461 4.320 -0.002 0.000 0.263 255 A C 1.944 179.650 177.584 0.204 0.000 1.258 255 A CA 0.243 52.399 52.037 0.197 0.000 0.936 255 A CB -0.049 19.009 19.000 0.097 0.000 1.070 255 A HN 0.314 nan 8.150 nan 0.000 0.522 256 S N 0.437 116.203 115.700 0.111 0.000 2.407 256 S HA -0.277 4.191 4.470 -0.002 0.000 0.235 256 S C 1.455 176.102 174.600 0.079 0.000 1.036 256 S CA 1.841 60.093 58.200 0.086 0.000 1.013 256 S CB -0.461 62.772 63.200 0.055 0.000 0.820 256 S HN 0.543 nan 8.310 nan 0.000 0.476 257 D N 0.500 120.918 120.400 0.030 0.000 2.264 257 D HA -0.091 4.548 4.640 -0.002 0.000 0.208 257 D C 1.093 177.330 176.300 -0.104 0.000 0.966 257 D CA 0.771 54.726 54.000 -0.076 0.000 0.864 257 D CB -0.371 40.316 40.800 -0.189 0.000 0.933 257 D HN 0.639 nan 8.370 nan 0.000 0.499 258 Y N -0.325 120.037 120.300 0.102 0.000 2.578 258 Y HA 0.171 4.720 4.550 -0.002 0.000 0.297 258 Y C 1.793 177.774 175.900 0.136 0.000 1.176 258 Y CA 0.160 58.348 58.100 0.148 0.000 1.315 258 Y CB 0.068 38.649 38.460 0.202 0.000 1.031 258 Y HN 0.037 nan 8.280 nan 0.000 0.524 259 L N -0.564 120.784 121.223 0.209 0.000 2.375 259 L HA -0.005 4.334 4.340 -0.002 0.000 0.215 259 L C 0.631 177.595 176.870 0.157 0.000 1.108 259 L CA 0.328 55.271 54.840 0.171 0.000 0.830 259 L CB -0.043 42.093 42.059 0.127 0.000 0.959 259 L HN 0.045 nan 8.230 nan 0.000 0.457 260 E N 1.187 121.459 120.200 0.120 0.000 2.324 260 E HA 0.033 4.382 4.350 -0.002 0.000 0.271 260 E C 1.071 177.743 176.600 0.121 0.000 1.028 260 E CA 0.017 56.477 56.400 0.102 0.000 0.890 260 E CB 1.484 31.215 29.700 0.052 0.000 1.004 260 E HN 0.212 nan 8.360 nan 0.000 0.431 261 L N 2.176 123.479 121.223 0.133 0.000 1.955 261 L HA -0.246 4.093 4.340 -0.002 0.000 0.213 261 L C 1.500 178.427 176.870 0.095 0.000 1.072 261 L CA 1.326 56.249 54.840 0.137 0.000 0.755 261 L CB -0.322 41.810 42.059 0.122 0.000 0.888 261 L HN 0.423 nan 8.230 nan 0.000 0.432 262 D N -0.479 119.954 120.400 0.055 0.000 2.239 262 D HA -0.176 4.462 4.640 -0.002 0.000 0.202 262 D C 2.050 178.375 176.300 0.040 0.000 0.993 262 D CA 1.703 55.723 54.000 0.034 0.000 0.874 262 D CB -0.184 40.624 40.800 0.013 0.000 0.922 262 D HN 0.373 nan 8.370 nan 0.000 0.464 263 T N 0.597 115.180 114.554 0.047 0.000 2.809 263 T HA -0.024 4.325 4.350 -0.002 0.000 0.260 263 T C 2.006 176.764 174.700 0.097 0.000 1.039 263 T CA 0.175 62.298 62.100 0.039 0.000 1.141 263 T CB 0.188 69.047 68.868 -0.014 0.000 0.869 263 T HN 0.071 nan 8.240 nan 0.000 0.437 264 I N 1.657 122.314 120.570 0.144 0.000 2.202 264 I HA -0.091 4.078 4.170 -0.002 0.000 0.242 264 I C 2.313 178.518 176.117 0.147 0.000 1.091 264 I CA 1.426 62.838 61.300 0.187 0.000 1.368 264 I CB -0.975 37.157 38.000 0.219 0.000 1.058 264 I HN 0.277 nan 8.210 nan 0.000 0.410 265 K N 0.595 121.068 120.400 0.121 0.000 2.020 265 K HA -0.247 4.071 4.320 -0.002 0.000 0.212 265 K C 2.010 178.649 176.600 0.064 0.000 1.050 265 K CA 1.694 58.037 56.287 0.092 0.000 0.929 265 K CB -0.355 32.186 32.500 0.068 0.000 0.714 265 K HN 0.292 nan 8.250 nan 0.000 0.443 266 N N 1.380 120.110 118.700 0.051 0.000 2.061 266 N HA -0.184 4.555 4.740 -0.002 0.000 0.193 266 N C 1.781 177.305 175.510 0.024 0.000 1.030 266 N CA 1.500 54.563 53.050 0.023 0.000 0.856 266 N CB -0.114 38.384 38.487 0.018 0.000 1.023 266 N HN 0.133 nan 8.380 nan 0.000 0.424 267 L N 0.236 121.513 121.223 0.089 0.000 2.007 267 L HA -0.085 4.253 4.340 -0.002 0.000 0.205 267 L C 2.561 179.553 176.870 0.203 0.000 1.073 267 L CA 0.614 55.551 54.840 0.162 0.000 0.744 267 L CB -0.600 41.634 42.059 0.291 0.000 0.898 267 L HN -0.068 nan 8.230 nan 0.000 0.435 268 V N 0.259 120.282 119.914 0.181 0.000 2.439 268 V HA -0.378 3.741 4.120 -0.002 0.000 0.253 268 V C 2.567 178.725 176.094 0.108 0.000 1.074 268 V CA 1.961 64.359 62.300 0.162 0.000 1.076 268 V CB -0.608 31.290 31.823 0.125 0.000 0.664 268 V HN 0.419 nan 8.190 nan 0.000 0.461 269 K N 0.269 120.694 120.400 0.043 0.000 1.984 269 K HA -0.214 4.105 4.320 -0.002 0.000 0.209 269 K C 2.319 178.872 176.600 -0.078 0.000 1.046 269 K CA 1.769 58.045 56.287 -0.019 0.000 0.934 269 K CB -0.226 32.254 32.500 -0.034 0.000 0.717 269 K HN 0.366 nan 8.250 nan 0.000 0.438 270 K N -0.370 119.928 120.400 -0.170 0.000 2.218 270 K HA -0.199 4.119 4.320 -0.002 0.000 0.205 270 K C 1.201 177.603 176.600 -0.330 0.000 1.046 270 K CA 1.708 57.799 56.287 -0.327 0.000 0.933 270 K CB -0.012 32.167 32.500 -0.534 0.000 0.728 270 K HN 0.296 nan 8.250 nan 0.000 0.454 271 Y N -1.410 118.909 120.300 0.031 0.000 2.462 271 Y HA 0.201 4.750 4.550 -0.002 0.000 0.253 271 Y C 1.975 177.917 175.900 0.071 0.000 1.095 271 Y CA -0.202 57.939 58.100 0.069 0.000 1.283 271 Y CB 0.749 39.224 38.460 0.026 0.000 1.138 271 Y HN -0.025 nan 8.280 nan 0.000 0.522 272 S N -0.006 115.782 115.700 0.148 0.000 2.558 272 S HA -0.111 4.358 4.470 -0.002 0.000 0.217 272 S C 1.762 176.364 174.600 0.005 0.000 0.975 272 S CA 0.189 58.436 58.200 0.079 0.000 0.912 272 S CB -0.032 63.190 63.200 0.037 0.000 0.776 272 S HN 0.452 nan 8.310 nan 0.000 0.526 273 Q N -0.256 119.500 119.800 -0.073 0.000 2.439 273 Q HA -0.034 4.305 4.340 -0.002 0.000 0.211 273 Q C 0.406 176.194 176.000 -0.354 0.000 0.978 273 Q CA 1.116 56.768 55.803 -0.252 0.000 0.897 273 Q CB -0.018 28.483 28.738 -0.395 0.000 0.956 273 Q HN 0.532 nan 8.270 nan 0.000 0.483 274 F N -0.544 119.404 119.950 -0.004 0.000 2.724 274 F HA 0.222 4.747 4.527 -0.002 0.000 0.306 274 F C 0.346 176.138 175.800 -0.013 0.000 1.100 274 F CA -0.429 57.566 58.000 -0.008 0.000 1.255 274 F CB 0.677 39.683 39.000 0.009 0.000 1.072 274 F HN -0.062 nan 8.300 nan 0.000 0.589 275 I N 1.373 122.034 120.570 0.153 0.000 2.441 275 I HA 0.064 4.232 4.170 -0.002 0.000 0.287 275 I C 0.646 176.761 176.117 -0.002 0.000 1.049 275 I CA -0.015 61.346 61.300 0.101 0.000 1.381 275 I CB 0.357 38.436 38.000 0.130 0.000 1.409 275 I HN 0.095 nan 8.210 nan 0.000 0.523 276 N N 5.408 124.035 118.700 -0.122 0.000 2.413 276 N HA 0.083 4.821 4.740 -0.002 0.000 0.207 276 N C -0.624 174.555 175.510 -0.551 0.000 1.206 276 N CA 0.381 53.234 53.050 -0.328 0.000 0.832 276 N CB -0.023 38.210 38.487 -0.423 0.000 1.037 276 N HN 0.331 nan 8.380 nan 0.000 0.467 277 F N 0.928 120.862 119.950 -0.026 0.000 2.563 277 F HA 0.408 4.934 4.527 -0.002 0.000 0.316 277 F C -1.981 173.771 175.800 -0.081 0.000 1.076 277 F CA -2.696 55.281 58.000 -0.039 0.000 0.921 277 F CB 1.822 40.805 39.000 -0.029 0.000 1.209 277 F HN -0.175 nan 8.300 nan 0.000 0.462 278 P HA 0.158 nan 4.420 nan 0.000 0.271 278 P C -0.798 176.337 177.300 -0.276 0.000 1.226 278 P CA 0.220 63.220 63.100 -0.167 0.000 0.765 278 P CB 0.654 32.268 31.700 -0.143 0.000 0.835 279 I N 4.937 125.292 120.570 -0.359 0.000 2.354 279 I HA 0.336 4.505 4.170 -0.002 0.000 0.292 279 I C 0.057 175.959 176.117 -0.358 0.000 0.989 279 I CA -0.818 60.343 61.300 -0.230 0.000 1.188 279 I CB 0.486 38.444 38.000 -0.070 0.000 1.342 279 I HN 0.325 nan 8.210 nan 0.000 0.457 280 Y N 4.340 124.654 120.300 0.024 0.000 2.485 280 Y HA 0.608 5.157 4.550 -0.002 0.000 0.345 280 Y C 0.063 176.128 175.900 0.276 0.000 0.998 280 Y CA -1.066 57.110 58.100 0.126 0.000 1.059 280 Y CB 2.233 40.718 38.460 0.043 0.000 1.234 280 Y HN 0.188 nan 8.280 nan 0.000 0.461 281 V N 1.982 122.240 119.914 0.574 0.000 2.409 281 V HA 0.070 4.189 4.120 -0.002 0.000 0.290 281 V C -0.689 175.813 176.094 0.681 0.000 1.017 281 V CA -1.191 61.449 62.300 0.566 0.000 0.841 281 V CB 1.345 33.373 31.823 0.343 0.000 1.003 281 V HN 0.873 nan 8.190 nan 0.000 0.426 282 W N 6.453 128.095 121.300 0.570 0.000 2.879 282 W HA 0.115 4.773 4.660 -0.002 0.000 0.388 282 W C 0.423 177.119 176.519 0.296 0.000 1.315 282 W CA 0.517 57.958 57.345 0.160 0.000 1.400 282 W CB 0.518 29.899 29.460 -0.131 0.000 1.537 282 W HN 0.762 nan 8.180 nan 0.000 0.554 283 S N 3.366 119.055 115.700 -0.018 0.000 2.766 283 S HA 0.749 5.218 4.470 -0.002 0.000 0.307 283 S C -0.168 174.071 174.600 -0.602 0.000 1.121 283 S CA -0.699 57.411 58.200 -0.148 0.000 0.980 283 S CB 1.793 64.946 63.200 -0.078 0.000 1.159 283 S HN 0.406 nan 8.310 nan 0.000 0.546 284 S N -0.563 114.653 115.700 -0.807 0.000 2.599 284 S HA 0.788 5.256 4.470 -0.002 0.000 0.287 284 S C -1.395 172.837 174.600 -0.614 0.000 1.105 284 S CA -1.077 56.444 58.200 -1.131 0.000 0.899 284 S CB 1.324 63.353 63.200 -1.953 0.000 1.100 284 S HN 1.022 nan 8.310 nan 0.000 0.482 285 K N -0.063 120.025 120.400 -0.521 0.000 2.468 285 K HA 0.608 4.927 4.320 -0.002 0.000 0.252 285 K C -0.427 176.020 176.600 -0.256 0.000 0.932 285 K CA -0.693 55.408 56.287 -0.310 0.000 0.794 285 K CB 1.623 33.985 32.500 -0.230 0.000 1.241 285 K HN 0.738 nan 8.250 nan 0.000 0.428 329 T N 1.620 116.142 114.554 -0.054 0.000 2.733 329 T HA 0.488 4.836 4.350 -0.002 0.000 0.294 329 T C -0.590 174.049 174.700 -0.102 0.000 0.956 329 T CA -0.471 61.565 62.100 -0.107 0.000 0.987 329 T CB 0.727 69.555 68.868 -0.067 0.000 0.920 329 T HN 0.346 nan 8.240 nan 0.000 0.470 330 V N 3.006 122.787 119.914 -0.222 0.000 3.074 330 V HA 0.650 4.769 4.120 -0.002 0.000 0.314 330 V C -1.119 174.704 176.094 -0.451 0.000 1.117 330 V CA -1.257 60.938 62.300 -0.175 0.000 1.014 330 V CB 2.180 33.929 31.823 -0.124 0.000 1.057 330 V HN 0.841 nan 8.190 nan 0.000 0.438 331 W N 0.608 121.704 121.300 -0.341 0.000 2.689 331 W HA 0.761 5.420 4.660 -0.002 0.000 0.340 331 W C -0.490 175.416 176.519 -1.022 0.000 1.060 331 W CA -0.091 56.821 57.345 -0.721 0.000 1.218 331 W CB 1.633 30.647 29.460 -0.743 0.000 1.410 331 W HN 0.701 nan 8.180 nan 0.000 0.528 332 D N 0.022 119.670 120.400 -1.254 0.000 2.884 332 D HA 0.135 4.774 4.640 -0.002 0.000 0.255 332 D C -1.678 174.258 176.300 -0.606 0.000 1.142 332 D CA -0.945 52.447 54.000 -1.013 0.000 0.726 332 D CB 0.609 41.193 40.800 -0.360 0.000 1.436 332 D HN 0.299 nan 8.370 nan 0.000 0.441 333 W N 1.513 122.835 121.300 0.037 0.000 2.231 333 W HA 0.281 4.939 4.660 -0.003 0.000 0.341 333 W C 0.793 177.398 176.519 0.144 0.000 1.298 333 W CA -0.018 57.450 57.345 0.205 0.000 1.266 333 W CB 0.427 29.948 29.460 0.102 0.000 1.172 333 W HN 0.229 nan 8.180 nan 0.000 0.568 334 E N 3.087 123.599 120.200 0.521 0.000 2.216 334 E HA 0.229 4.578 4.350 -0.002 0.000 0.260 334 E C -1.363 175.472 176.600 0.392 0.000 0.880 334 E CA -1.180 55.424 56.400 0.340 0.000 0.765 334 E CB 1.150 30.955 29.700 0.174 0.000 1.174 334 E HN 0.348 nan 8.360 nan 0.000 0.417 335 L N 4.813 126.235 121.223 0.332 0.000 2.453 335 L HA 0.083 4.421 4.340 -0.002 0.000 0.272 335 L C 0.416 177.282 176.870 -0.007 0.000 1.182 335 L CA 0.599 55.469 54.840 0.051 0.000 0.858 335 L CB 0.675 42.745 42.059 0.020 0.000 1.120 335 L HN 0.806 nan 8.230 nan 0.000 0.474 336 M N 2.842 122.390 119.600 -0.086 0.000 2.379 336 M HA 0.212 4.691 4.480 -0.002 0.000 0.265 336 M C -0.162 176.095 176.300 -0.071 0.000 1.095 336 M CA 0.177 55.452 55.300 -0.042 0.000 1.075 336 M CB -0.771 31.826 32.600 -0.004 0.000 1.443 336 M HN 0.800 nan 8.290 nan 0.000 0.519 337 N N 0.000 118.631 118.700 -0.115 0.000 1.763 337 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 337 N CA 0.000 52.987 53.050 -0.105 0.000 0.885 337 N CB 0.000 38.429 38.487 -0.096 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667