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 1qy5_1_A DATA FIRST_RESID 72 DATA SEQUENCE KSEKFAFQAE VNRMMKLIIN SLYKNKEIFL RELISNASDA LDKIRLISLT DATA SEQUENCE DENALAGNEE LTVKIKCDKE KNLLHVTDTG VGMTREELVK NLGTIAKSGT DATA SEQUENCE SEFLNKMTEA QEDGQSTSEL IGQFGVGFYS AFLVADKVIV TSKHNNDTQH DATA SEQUENCE IWESDSNEFS VIADPRGNTL GRGTTITLVL KEEASDYLEL DTIKNLVKKY DATA SEQUENCE SQFINFPIYV WSSKTXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXKTVW DWELMN 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.633 176.600 0.055 0.000 0.988 72 K CA 0.000 56.311 56.287 0.040 0.000 0.838 72 K CB 0.000 32.511 32.500 0.018 0.000 1.064 73 S N 0.104 115.824 115.700 0.033 0.000 2.526 73 S HA 0.718 5.188 4.470 0.001 0.000 0.293 73 S C -1.644 172.950 174.600 -0.010 0.000 1.092 73 S CA -0.188 58.029 58.200 0.028 0.000 0.980 73 S CB 1.450 64.651 63.200 0.001 0.000 1.048 73 S HN 0.281 nan 8.310 nan 0.000 0.483 74 E N 1.283 121.474 120.200 -0.015 0.000 2.354 74 E HA 0.542 4.892 4.350 0.001 0.000 0.283 74 E C -1.145 175.270 176.600 -0.309 0.000 0.938 74 E CA -0.582 55.709 56.400 -0.182 0.000 0.777 74 E CB 1.477 31.073 29.700 -0.174 0.000 1.222 74 E HN 0.706 nan 8.360 nan 0.000 0.423 75 K N 2.609 122.698 120.400 -0.520 0.000 2.138 75 K HA 0.706 5.027 4.320 0.001 0.000 0.263 75 K C -1.324 174.752 176.600 -0.872 0.000 0.965 75 K CA -0.178 55.807 56.287 -0.502 0.000 0.868 75 K CB 0.688 33.002 32.500 -0.309 0.000 1.083 75 K HN 0.313 nan 8.250 nan 0.000 0.443 76 F N -0.066 119.461 119.950 -0.704 0.000 2.599 76 F HA 0.657 5.184 4.527 0.001 0.000 0.311 76 F C 0.481 175.824 175.800 -0.761 0.000 1.076 76 F CA -1.131 56.366 58.000 -0.838 0.000 0.937 76 F CB 2.543 40.617 39.000 -1.543 0.000 1.282 76 F HN 0.666 nan 8.300 nan 0.000 0.460 77 A N 1.588 124.290 122.820 -0.197 0.000 2.295 77 A HA 0.735 5.055 4.320 0.001 0.000 0.318 77 A C -1.016 176.641 177.584 0.121 0.000 1.134 77 A CA -0.434 51.580 52.037 -0.037 0.000 0.827 77 A CB 0.291 19.317 19.000 0.044 0.000 1.136 77 A HN 0.580 nan 8.150 nan 0.000 0.493 78 F N 0.583 120.710 119.950 0.295 0.000 2.459 78 F HA 0.211 4.739 4.527 0.001 0.000 0.346 78 F C 1.303 177.227 175.800 0.205 0.000 1.128 78 F CA 0.580 58.798 58.000 0.364 0.000 1.268 78 F CB 0.789 39.951 39.000 0.270 0.000 1.161 78 F HN 0.700 nan 8.300 nan 0.000 0.583 79 Q N 1.910 121.951 119.800 0.401 0.000 2.386 79 Q HA 0.121 4.461 4.340 0.001 0.000 0.282 79 Q C 1.013 177.121 176.000 0.180 0.000 1.050 79 Q CA 0.176 56.120 55.803 0.235 0.000 0.918 79 Q CB 1.217 30.070 28.738 0.193 0.000 1.266 79 Q HN 0.906 nan 8.270 nan 0.000 0.423 80 A N 3.780 126.670 122.820 0.117 0.000 1.892 80 A HA -0.272 4.048 4.320 0.001 0.000 0.218 80 A C 1.644 179.253 177.584 0.040 0.000 1.188 80 A CA 2.138 54.218 52.037 0.071 0.000 0.631 80 A CB -0.533 18.497 19.000 0.049 0.000 0.822 80 A HN 0.946 nan 8.150 nan 0.000 0.447 81 E N -0.568 119.659 120.200 0.045 0.000 2.153 81 E HA -0.096 4.254 4.350 0.001 0.000 0.194 81 E C 1.878 178.475 176.600 -0.006 0.000 0.988 81 E CA 1.157 57.571 56.400 0.023 0.000 0.811 81 E CB -0.284 29.439 29.700 0.038 0.000 0.746 81 E HN 0.393 nan 8.360 nan 0.000 0.466 82 V N 1.394 121.310 119.914 0.003 0.000 2.453 82 V HA -0.204 3.916 4.120 0.001 0.000 0.247 82 V C 1.710 177.648 176.094 -0.261 0.000 1.048 82 V CA 1.405 63.632 62.300 -0.121 0.000 1.049 82 V CB -0.435 31.402 31.823 0.024 0.000 0.672 82 V HN 0.299 nan 8.190 nan 0.000 0.457 83 N N 0.628 119.237 118.700 -0.152 0.000 2.104 83 N HA -0.154 4.587 4.740 0.001 0.000 0.190 83 N C 1.972 177.391 175.510 -0.151 0.000 1.024 83 N CA 1.446 54.381 53.050 -0.191 0.000 0.853 83 N CB -0.320 38.120 38.487 -0.077 0.000 1.008 83 N HN 0.491 nan 8.380 nan 0.000 0.424 84 R N 0.475 120.922 120.500 -0.088 0.000 2.075 84 R HA -0.022 4.318 4.340 0.001 0.000 0.232 84 R C 2.305 178.570 176.300 -0.058 0.000 1.126 84 R CA 1.055 57.119 56.100 -0.059 0.000 0.963 84 R CB -0.373 29.907 30.300 -0.032 0.000 0.858 84 R HN 0.271 nan 8.270 nan 0.000 0.435 85 M N 0.552 120.111 119.600 -0.069 0.000 2.108 85 M HA -0.202 4.279 4.480 0.001 0.000 0.261 85 M C 2.168 178.431 176.300 -0.062 0.000 1.066 85 M CA 1.713 57.005 55.300 -0.013 0.000 1.107 85 M CB 0.011 32.596 32.600 -0.024 0.000 1.356 85 M HN 0.125 nan 8.290 nan 0.000 0.406 86 M N 0.005 119.465 119.600 -0.234 0.000 2.080 86 M HA -0.262 4.219 4.480 0.001 0.000 0.260 86 M C 2.046 178.322 176.300 -0.040 0.000 1.068 86 M CA 2.003 57.197 55.300 -0.178 0.000 1.109 86 M CB -0.541 31.872 32.600 -0.311 0.000 1.342 86 M HN 0.239 nan 8.290 nan 0.000 0.405 87 K N 0.423 120.785 120.400 -0.064 0.000 2.103 87 K HA -0.117 4.203 4.320 0.001 0.000 0.207 87 K C 1.864 178.475 176.600 0.017 0.000 1.048 87 K CA 1.166 57.438 56.287 -0.025 0.000 0.930 87 K CB -0.312 32.160 32.500 -0.046 0.000 0.716 87 K HN 0.317 nan 8.250 nan 0.000 0.444 88 L N 0.671 121.912 121.223 0.029 0.000 2.046 88 L HA -0.184 4.157 4.340 0.001 0.000 0.208 88 L C 2.348 179.286 176.870 0.113 0.000 1.077 88 L CA 1.181 56.055 54.840 0.057 0.000 0.747 88 L CB -0.439 41.654 42.059 0.057 0.000 0.896 88 L HN 0.169 nan 8.230 nan 0.000 0.432 89 I N -0.536 120.128 120.570 0.157 0.000 2.179 89 I HA -0.293 3.878 4.170 0.001 0.000 0.242 89 I C 2.406 178.617 176.117 0.156 0.000 1.088 89 I CA 1.193 62.605 61.300 0.186 0.000 1.357 89 I CB -0.189 37.932 38.000 0.201 0.000 1.051 89 I HN 0.143 nan 8.210 nan 0.000 0.409 90 I N 1.109 121.764 120.570 0.141 0.000 2.226 90 I HA -0.289 3.882 4.170 0.001 0.000 0.245 90 I C 2.234 178.466 176.117 0.191 0.000 1.100 90 I CA 1.498 62.898 61.300 0.166 0.000 1.374 90 I CB -0.956 37.132 38.000 0.146 0.000 1.057 90 I HN 0.260 nan 8.210 nan 0.000 0.413 91 N N -0.316 118.458 118.700 0.124 0.000 2.120 91 N HA -0.173 4.568 4.740 0.001 0.000 0.188 91 N C 2.113 177.700 175.510 0.129 0.000 1.024 91 N CA 1.625 54.733 53.050 0.097 0.000 0.852 91 N CB -0.520 37.985 38.487 0.031 0.000 1.003 91 N HN 0.366 nan 8.380 nan 0.000 0.424 92 S N 0.817 116.589 115.700 0.121 0.000 2.370 92 S HA -0.022 4.449 4.470 0.001 0.000 0.226 92 S C 1.577 176.259 174.600 0.136 0.000 1.033 92 S CA 0.799 59.071 58.200 0.119 0.000 1.011 92 S CB -0.080 63.197 63.200 0.129 0.000 0.852 92 S HN 0.276 nan 8.310 nan 0.000 0.457 93 L N 0.159 121.474 121.223 0.153 0.000 2.769 93 L HA 0.298 4.638 4.340 0.001 0.000 0.240 93 L C 1.476 178.433 176.870 0.144 0.000 1.163 93 L CA -0.089 54.833 54.840 0.136 0.000 0.962 93 L CB -0.289 41.839 42.059 0.115 0.000 1.258 93 L HN 0.314 nan 8.230 nan 0.000 0.513 94 Y N 1.555 121.896 120.300 0.069 0.000 2.256 94 Y HA -0.210 4.341 4.550 0.001 0.000 0.288 94 Y C 1.976 177.919 175.900 0.072 0.000 1.155 94 Y CA 1.521 59.660 58.100 0.065 0.000 1.203 94 Y CB 0.323 38.813 38.460 0.050 0.000 0.980 94 Y HN -0.019 nan 8.280 nan 0.000 0.530 95 K N 0.083 120.548 120.400 0.108 0.000 2.397 95 K HA 0.183 4.504 4.320 0.001 0.000 0.202 95 K C -0.437 176.193 176.600 0.049 0.000 1.022 95 K CA 0.217 56.537 56.287 0.055 0.000 1.141 95 K CB 0.025 32.598 32.500 0.122 0.000 0.857 95 K HN 0.353 nan 8.250 nan 0.000 0.514 96 N N 0.866 119.601 118.700 0.057 0.000 2.664 96 N HA 0.108 4.849 4.740 0.001 0.000 0.287 96 N C 0.301 175.871 175.510 0.100 0.000 1.869 96 N CA -0.045 53.056 53.050 0.085 0.000 0.832 96 N CB 0.989 39.530 38.487 0.090 0.000 1.293 96 N HN -0.015 nan 8.380 nan 0.000 0.498 97 K N 0.710 121.167 120.400 0.095 0.000 2.152 97 K HA -0.158 4.162 4.320 0.001 0.000 0.206 97 K C 1.696 178.453 176.600 0.262 0.000 1.048 97 K CA 1.049 57.416 56.287 0.134 0.000 0.933 97 K CB 0.192 32.742 32.500 0.084 0.000 0.721 97 K HN 0.348 nan 8.250 nan 0.000 0.447 98 E N 1.745 122.120 120.200 0.293 0.000 2.273 98 E HA -0.211 4.139 4.350 0.001 0.000 0.198 98 E C 1.681 178.288 176.600 0.012 0.000 1.002 98 E CA 1.117 57.683 56.400 0.277 0.000 0.828 98 E CB -0.608 29.300 29.700 0.347 0.000 0.747 98 E HN 0.436 nan 8.360 nan 0.000 0.491 99 I N 1.437 122.015 120.570 0.015 0.000 2.700 99 I HA -0.229 3.941 4.170 0.001 0.000 0.261 99 I C 2.347 178.303 176.117 -0.269 0.000 1.219 99 I CA 1.149 62.341 61.300 -0.179 0.000 1.463 99 I CB -0.590 37.373 38.000 -0.062 0.000 1.092 99 I HN 0.072 nan 8.210 nan 0.000 0.452 100 F N 0.798 120.659 119.950 -0.148 0.000 2.161 100 F HA -0.235 4.293 4.527 0.001 0.000 0.300 100 F C 2.067 177.749 175.800 -0.196 0.000 1.089 100 F CA 1.226 59.113 58.000 -0.188 0.000 1.282 100 F CB -0.825 38.038 39.000 -0.227 0.000 1.010 100 F HN -0.035 nan 8.300 nan 0.000 0.485 101 L N 1.061 121.343 121.223 -1.567 0.000 2.156 101 L HA 0.010 4.351 4.340 0.001 0.000 0.208 101 L C 2.737 179.274 176.870 -0.554 0.000 1.095 101 L CA 1.491 55.681 54.840 -1.082 0.000 0.770 101 L CB -0.978 40.528 42.059 -0.923 0.000 0.914 101 L HN 0.286 nan 8.230 nan 0.000 0.439 102 R N -0.727 119.290 120.500 -0.806 0.000 2.081 102 R HA -0.157 4.184 4.340 0.001 0.000 0.235 102 R C 1.965 178.020 176.300 -0.409 0.000 1.131 102 R CA 1.512 57.090 56.100 -0.870 0.000 0.960 102 R CB -0.029 29.498 30.300 -1.289 0.000 0.856 102 R HN 0.347 nan 8.270 nan 0.000 0.436 103 E N 0.707 120.707 120.200 -0.333 0.000 2.107 103 E HA -0.130 4.221 4.350 0.001 0.000 0.191 103 E C 2.116 178.641 176.600 -0.126 0.000 0.982 103 E CA 0.827 57.117 56.400 -0.183 0.000 0.809 103 E CB -0.161 29.459 29.700 -0.133 0.000 0.756 103 E HN 0.414 nan 8.360 nan 0.000 0.459 104 L N 0.325 121.475 121.223 -0.122 0.000 2.083 104 L HA -0.118 4.222 4.340 0.001 0.000 0.209 104 L C 2.485 179.321 176.870 -0.056 0.000 1.083 104 L CA 0.817 55.627 54.840 -0.051 0.000 0.752 104 L CB -0.389 41.664 42.059 -0.008 0.000 0.899 104 L HN 0.080 nan 8.230 nan 0.000 0.433 105 I N -0.903 119.617 120.570 -0.083 0.000 2.315 105 I HA -0.274 3.896 4.170 0.001 0.000 0.248 105 I C 2.842 178.934 176.117 -0.041 0.000 1.117 105 I CA 1.181 62.455 61.300 -0.044 0.000 1.404 105 I CB -0.162 37.824 38.000 -0.022 0.000 1.071 105 I HN 0.193 nan 8.210 nan 0.000 0.419 106 S N 0.885 116.544 115.700 -0.068 0.000 2.368 106 S HA -0.202 4.268 4.470 0.001 0.000 0.225 106 S C 1.715 176.285 174.600 -0.050 0.000 1.030 106 S CA 1.948 60.116 58.200 -0.053 0.000 0.999 106 S CB -0.528 62.627 63.200 -0.075 0.000 0.844 106 S HN 0.491 nan 8.310 nan 0.000 0.459 107 N N 0.837 119.499 118.700 -0.063 0.000 2.188 107 N HA -0.022 4.718 4.740 0.001 0.000 0.184 107 N C 2.022 177.486 175.510 -0.077 0.000 1.018 107 N CA 0.959 53.965 53.050 -0.073 0.000 0.858 107 N CB -0.291 38.149 38.487 -0.077 0.000 0.989 107 N HN 0.503 nan 8.380 nan 0.000 0.426 108 A N 0.514 123.294 122.820 -0.067 0.000 1.898 108 A HA -0.140 4.181 4.320 0.001 0.000 0.216 108 A C 2.289 179.809 177.584 -0.107 0.000 1.181 108 A CA 1.534 53.520 52.037 -0.086 0.000 0.620 108 A CB -0.774 18.189 19.000 -0.061 0.000 0.819 108 A HN 0.266 nan 8.150 nan 0.000 0.442 109 S N -0.078 115.597 115.700 -0.043 0.000 2.359 109 S HA -0.211 4.259 4.470 0.001 0.000 0.224 109 S C 1.669 176.276 174.600 0.011 0.000 1.035 109 S CA 1.865 60.087 58.200 0.036 0.000 1.018 109 S CB -0.540 62.711 63.200 0.084 0.000 0.876 109 S HN 0.570 nan 8.310 nan 0.000 0.448 110 D N 1.367 121.755 120.400 -0.021 0.000 2.117 110 D HA 0.000 4.641 4.640 0.001 0.000 0.197 110 D C 2.227 178.488 176.300 -0.066 0.000 0.987 110 D CA 1.344 55.327 54.000 -0.028 0.000 0.829 110 D CB -0.713 40.059 40.800 -0.046 0.000 0.961 110 D HN 0.507 nan 8.370 nan 0.000 0.460 111 A N 0.419 123.173 122.820 -0.110 0.000 1.930 111 A HA -0.091 4.229 4.320 0.001 0.000 0.217 111 A C 2.363 179.825 177.584 -0.202 0.000 1.175 111 A CA 0.824 52.779 52.037 -0.136 0.000 0.627 111 A CB -0.681 18.234 19.000 -0.142 0.000 0.815 111 A HN 0.190 nan 8.150 nan 0.000 0.443 112 L N -0.581 120.441 121.223 -0.335 0.000 2.056 112 L HA -0.157 4.183 4.340 0.001 0.000 0.207 112 L C 2.081 178.735 176.870 -0.360 0.000 1.078 112 L CA 1.302 55.749 54.840 -0.656 0.000 0.749 112 L CB -0.537 40.597 42.059 -1.542 0.000 0.901 112 L HN 0.290 nan 8.230 nan 0.000 0.433 113 D N 0.496 120.875 120.400 -0.035 0.000 2.123 113 D HA -0.203 4.437 4.640 0.001 0.000 0.196 113 D C 2.394 178.729 176.300 0.059 0.000 0.992 113 D CA 1.888 56.004 54.000 0.193 0.000 0.833 113 D CB 0.013 40.903 40.800 0.151 0.000 0.954 113 D HN 0.318 nan 8.370 nan 0.000 0.455 114 K N 0.838 121.229 120.400 -0.015 0.000 2.057 114 K HA -0.099 4.221 4.320 0.001 0.000 0.206 114 K C 2.059 178.637 176.600 -0.037 0.000 1.050 114 K CA 1.117 57.389 56.287 -0.025 0.000 0.935 114 K CB -0.976 31.500 32.500 -0.040 0.000 0.715 114 K HN 0.141 nan 8.250 nan 0.000 0.439 115 I N 0.799 121.324 120.570 -0.075 0.000 2.546 115 I HA -0.032 4.138 4.170 0.001 0.000 0.255 115 I C 2.507 178.603 176.117 -0.035 0.000 1.163 115 I CA 1.037 62.288 61.300 -0.081 0.000 1.457 115 I CB -0.072 37.850 38.000 -0.129 0.000 1.092 115 I HN 0.420 nan 8.210 nan 0.000 0.434 116 R N 0.347 120.852 120.500 0.007 0.000 2.081 116 R HA -0.137 4.204 4.340 0.001 0.000 0.235 116 R C 2.150 178.474 176.300 0.041 0.000 1.131 116 R CA 1.678 57.820 56.100 0.069 0.000 0.960 116 R CB -0.411 30.010 30.300 0.201 0.000 0.856 116 R HN 0.385 nan 8.270 nan 0.000 0.436 117 L N 0.520 121.763 121.223 0.033 0.000 2.046 117 L HA -0.165 4.176 4.340 0.001 0.000 0.208 117 L C 2.530 179.402 176.870 0.003 0.000 1.077 117 L CA 1.221 56.072 54.840 0.017 0.000 0.747 117 L CB -0.373 41.694 42.059 0.014 0.000 0.896 117 L HN 0.248 nan 8.230 nan 0.000 0.432 118 I N -0.061 120.504 120.570 -0.008 0.000 2.361 118 I HA -0.284 3.887 4.170 0.001 0.000 0.251 118 I C 2.702 178.810 176.117 -0.015 0.000 1.133 118 I CA 1.497 62.788 61.300 -0.016 0.000 1.413 118 I CB -0.225 37.755 38.000 -0.035 0.000 1.073 118 I HN 0.344 nan 8.210 nan 0.000 0.424 119 S N 0.726 116.419 115.700 -0.012 0.000 2.474 119 S HA -0.045 4.426 4.470 0.001 0.000 0.235 119 S C 1.851 176.449 174.600 -0.003 0.000 0.997 119 S CA 0.594 58.788 58.200 -0.009 0.000 0.949 119 S CB -0.532 62.666 63.200 -0.004 0.000 0.766 119 S HN 0.455 nan 8.310 nan 0.000 0.517 120 L N 1.604 122.828 121.223 0.001 0.000 2.217 120 L HA 0.016 4.356 4.340 0.001 0.000 0.211 120 L C 2.779 179.648 176.870 -0.002 0.000 1.107 120 L CA 1.473 56.314 54.840 0.001 0.000 0.783 120 L CB -0.694 41.367 42.059 0.002 0.000 0.919 120 L HN 0.638 nan 8.230 nan 0.000 0.442 121 T N -5.849 108.703 114.554 -0.003 0.000 3.010 121 T HA 0.068 4.418 4.350 0.001 0.000 0.257 121 T C 0.257 174.954 174.700 -0.005 0.000 1.020 121 T CA -0.282 61.816 62.100 -0.003 0.000 0.938 121 T CB 0.304 69.171 68.868 -0.002 0.000 1.049 121 T HN -0.002 nan 8.240 nan 0.000 0.522 122 D N 0.510 120.905 120.400 -0.008 0.000 2.476 122 D HA 0.454 5.094 4.640 0.001 0.000 0.251 122 D C 1.018 177.311 176.300 -0.012 0.000 1.291 122 D CA 0.075 54.069 54.000 -0.010 0.000 0.939 122 D CB 1.746 42.537 40.800 -0.015 0.000 1.221 122 D HN 0.190 nan 8.370 nan 0.000 0.567 123 E N 2.933 123.128 120.200 -0.009 0.000 2.160 123 E HA -0.227 4.123 4.350 0.001 0.000 0.195 123 E C 1.224 177.817 176.600 -0.011 0.000 0.991 123 E CA 1.409 57.804 56.400 -0.008 0.000 0.810 123 E CB -0.606 29.090 29.700 -0.006 0.000 0.742 123 E HN 0.476 nan 8.360 nan 0.000 0.466 124 N N -0.938 117.753 118.700 -0.014 0.000 2.270 124 N HA 0.361 5.101 4.740 0.001 0.000 0.198 124 N C 1.584 177.077 175.510 -0.028 0.000 1.117 124 N CA 0.666 53.705 53.050 -0.018 0.000 0.845 124 N CB 0.408 38.886 38.487 -0.015 0.000 0.980 124 N HN 0.444 nan 8.380 nan 0.000 0.486 125 A N 0.166 122.967 122.820 -0.032 0.000 1.986 125 A HA -0.117 4.204 4.320 0.001 0.000 0.220 125 A C 1.569 179.118 177.584 -0.059 0.000 1.171 125 A CA 1.179 53.186 52.037 -0.050 0.000 0.640 125 A CB -0.441 18.530 19.000 -0.048 0.000 0.811 125 A HN 0.327 nan 8.150 nan 0.000 0.451 126 L N -1.270 119.927 121.223 -0.043 0.000 2.628 126 L HA 0.185 4.525 4.340 0.001 0.000 0.229 126 L C 2.458 179.305 176.870 -0.039 0.000 1.137 126 L CA 0.324 55.137 54.840 -0.044 0.000 0.909 126 L CB -0.263 41.778 42.059 -0.031 0.000 1.137 126 L HN 0.359 nan 8.230 nan 0.000 0.470 127 A N 0.869 123.669 122.820 -0.034 0.000 2.076 127 A HA -0.124 4.197 4.320 0.001 0.000 0.220 127 A C 2.284 179.850 177.584 -0.030 0.000 1.160 127 A CA 1.763 53.783 52.037 -0.027 0.000 0.653 127 A CB -0.704 18.282 19.000 -0.022 0.000 0.801 127 A HN 0.451 nan 8.150 nan 0.000 0.455 128 G N -1.315 107.461 108.800 -0.039 0.000 2.623 128 G HA2 0.157 4.117 3.960 0.001 0.000 0.214 128 G HA3 0.157 4.117 3.960 0.001 0.000 0.214 128 G C 0.378 175.254 174.900 -0.041 0.000 1.138 128 G CA 0.571 45.648 45.100 -0.038 0.000 0.794 128 G HN 0.627 nan 8.290 nan 0.000 0.535 129 N N -0.889 117.784 118.700 -0.046 0.000 2.999 129 N HA 0.067 4.807 4.740 0.001 0.000 0.244 129 N C 0.094 175.577 175.510 -0.045 0.000 1.106 129 N CA -0.359 52.663 53.050 -0.047 0.000 1.018 129 N CB 0.915 39.366 38.487 -0.060 0.000 1.600 129 N HN -0.125 nan 8.380 nan 0.000 0.621 130 E N 0.670 120.850 120.200 -0.034 0.000 2.502 130 E HA -0.006 4.345 4.350 0.001 0.000 0.194 130 E C 0.378 176.966 176.600 -0.020 0.000 1.062 130 E CA 0.471 56.856 56.400 -0.024 0.000 0.867 130 E CB 0.200 29.891 29.700 -0.015 0.000 0.888 130 E HN 0.716 nan 8.360 nan 0.000 0.510 131 E N 0.906 121.086 120.200 -0.032 0.000 2.250 131 E HA 0.546 4.897 4.350 0.001 0.000 0.269 131 E C -0.351 176.229 176.600 -0.033 0.000 1.018 131 E CA -0.465 55.921 56.400 -0.023 0.000 0.873 131 E CB 0.874 30.546 29.700 -0.047 0.000 1.134 131 E HN 0.056 nan 8.360 nan 0.000 0.403 132 L N 2.371 123.597 121.223 0.006 0.000 2.433 132 L HA 0.519 4.860 4.340 0.001 0.000 0.256 132 L C -0.139 176.756 176.870 0.042 0.000 1.063 132 L CA -0.537 54.287 54.840 -0.026 0.000 0.922 132 L CB 1.182 43.305 42.059 0.107 0.000 1.238 132 L HN 0.835 nan 8.230 nan 0.000 0.466 133 T N -1.387 113.142 114.554 -0.042 0.000 2.841 133 T HA 0.742 5.092 4.350 0.001 0.000 0.296 133 T C -0.681 173.990 174.700 -0.050 0.000 1.166 133 T CA -0.802 61.316 62.100 0.030 0.000 1.007 133 T CB 2.423 71.338 68.868 0.079 0.000 1.253 133 T HN -0.079 nan 8.240 nan 0.000 0.511 134 V N 1.380 121.294 119.914 0.000 0.000 2.448 134 V HA 0.594 4.715 4.120 0.001 0.000 0.295 134 V C -0.435 175.666 176.094 0.011 0.000 1.025 134 V CA -0.763 61.527 62.300 -0.017 0.000 0.859 134 V CB 1.472 33.295 31.823 0.001 0.000 0.988 134 V HN 0.866 nan 8.190 nan 0.000 0.431 135 K N 5.273 125.646 120.400 -0.045 0.000 2.413 135 K HA 0.703 5.023 4.320 0.001 0.000 0.257 135 K C -1.295 175.398 176.600 0.156 0.000 0.946 135 K CA -0.444 55.787 56.287 -0.093 0.000 0.823 135 K CB 2.386 34.524 32.500 -0.603 0.000 1.109 135 K HN 0.532 nan 8.250 nan 0.000 0.427 136 I N 3.273 124.057 120.570 0.356 0.000 2.441 136 I HA 0.349 4.519 4.170 0.001 0.000 0.295 136 I C -0.531 175.900 176.117 0.522 0.000 0.994 136 I CA -0.637 60.889 61.300 0.376 0.000 1.144 136 I CB 1.698 39.871 38.000 0.288 0.000 1.314 136 I HN 0.511 nan 8.210 nan 0.000 0.445 137 K N 5.541 126.202 120.400 0.436 0.000 2.464 137 K HA 0.668 4.989 4.320 0.001 0.000 0.253 137 K C -1.844 174.967 176.600 0.350 0.000 0.933 137 K CA -0.557 55.982 56.287 0.420 0.000 0.801 137 K CB 2.030 34.714 32.500 0.308 0.000 1.271 137 K HN 0.601 nan 8.250 nan 0.000 0.430 138 C N 2.176 121.671 119.300 0.326 0.000 2.329 138 C HA 0.432 4.892 4.460 0.001 0.000 0.329 138 C C -0.792 174.329 174.990 0.218 0.000 1.275 138 C CA -0.520 58.645 59.018 0.245 0.000 1.726 138 C CB 0.541 28.425 27.740 0.239 0.000 2.291 138 C HN 0.842 nan 8.230 nan 0.000 0.514 139 D N 1.672 122.160 120.400 0.148 0.000 2.434 139 D HA 0.276 4.916 4.640 0.001 0.000 0.275 139 D C 0.949 177.301 176.300 0.087 0.000 1.172 139 D CA -0.159 53.913 54.000 0.120 0.000 0.916 139 D CB 0.782 41.655 40.800 0.123 0.000 1.041 139 D HN 0.670 nan 8.370 nan 0.000 0.501 140 K N 2.222 122.684 120.400 0.105 0.000 2.074 140 K HA -0.202 4.118 4.320 0.001 0.000 0.209 140 K C 1.784 178.423 176.600 0.065 0.000 1.048 140 K CA 1.709 58.049 56.287 0.088 0.000 0.926 140 K CB -0.712 31.851 32.500 0.104 0.000 0.713 140 K HN 0.520 nan 8.250 nan 0.000 0.444 141 E N -0.495 119.741 120.200 0.061 0.000 2.118 141 E HA -0.095 4.255 4.350 0.001 0.000 0.195 141 E C 2.424 179.047 176.600 0.038 0.000 0.992 141 E CA 1.864 58.290 56.400 0.045 0.000 0.804 141 E CB -0.041 29.680 29.700 0.035 0.000 0.741 141 E HN 0.622 nan 8.360 nan 0.000 0.458 142 K N -0.079 120.345 120.400 0.040 0.000 2.387 142 K HA 0.179 4.499 4.320 0.001 0.000 0.198 142 K C 0.697 177.311 176.600 0.024 0.000 1.022 142 K CA 0.920 57.227 56.287 0.034 0.000 1.128 142 K CB -1.128 31.398 32.500 0.043 0.000 0.853 142 K HN 0.417 nan 8.250 nan 0.000 0.523 143 N N -0.194 118.522 118.700 0.026 0.000 2.747 143 N HA -0.114 4.627 4.740 0.001 0.000 0.249 143 N C 0.107 175.609 175.510 -0.014 0.000 1.107 143 N CA 1.276 54.337 53.050 0.018 0.000 0.707 143 N CB -2.493 36.005 38.487 0.018 0.000 1.054 143 N HN 0.538 nan 8.380 nan 0.000 0.555 144 L N -1.069 120.130 121.223 -0.040 0.000 2.342 144 L HA 0.923 5.264 4.340 0.001 0.000 0.271 144 L C -0.013 176.742 176.870 -0.191 0.000 1.008 144 L CA -1.237 53.506 54.840 -0.162 0.000 0.818 144 L CB 1.891 43.781 42.059 -0.280 0.000 1.296 144 L HN 0.365 nan 8.230 nan 0.000 0.427 145 L N 2.173 123.258 121.223 -0.231 0.000 2.362 145 L HA 0.554 4.895 4.340 0.001 0.000 0.275 145 L C -0.998 175.773 176.870 -0.165 0.000 0.998 145 L CA 0.010 54.801 54.840 -0.082 0.000 0.820 145 L CB 1.336 43.429 42.059 0.058 0.000 1.270 145 L HN 0.429 nan 8.230 nan 0.000 0.415 146 H N 4.421 123.567 119.070 0.128 0.000 2.538 146 H HA 0.614 5.171 4.556 0.001 0.000 0.353 146 H C -1.178 174.227 175.328 0.129 0.000 1.109 146 H CA -0.673 55.441 56.048 0.110 0.000 1.192 146 H CB 2.346 32.165 29.762 0.095 0.000 1.555 146 H HN 0.398 nan 8.280 nan 0.000 0.518 147 V N 3.697 123.743 119.914 0.221 0.000 2.349 147 V HA 0.209 4.329 4.120 0.001 0.000 0.284 147 V C -0.002 176.154 176.094 0.103 0.000 1.014 147 V CA -0.469 61.922 62.300 0.151 0.000 0.826 147 V CB 1.581 33.471 31.823 0.113 0.000 1.009 147 V HN 0.782 nan 8.190 nan 0.000 0.431 148 T N 4.107 118.705 114.554 0.073 0.000 2.807 148 T HA 0.607 4.958 4.350 0.001 0.000 0.279 148 T C -0.674 174.004 174.700 -0.036 0.000 0.993 148 T CA -0.573 61.535 62.100 0.013 0.000 0.970 148 T CB 1.560 70.424 68.868 -0.007 0.000 0.950 148 T HN 0.914 nan 8.240 nan 0.000 0.441 149 D N -0.023 120.341 120.400 -0.060 0.000 2.419 149 D HA 0.481 5.122 4.640 0.001 0.000 0.234 149 D C 0.275 176.503 176.300 -0.120 0.000 1.014 149 D CA -0.818 53.120 54.000 -0.104 0.000 0.919 149 D CB 1.063 41.788 40.800 -0.124 0.000 1.366 149 D HN 0.398 nan 8.370 nan 0.000 0.490 150 T N -1.655 112.807 114.554 -0.154 0.000 3.268 150 T HA 0.532 4.882 4.350 0.001 0.000 0.258 150 T C 0.857 175.446 174.700 -0.185 0.000 0.966 150 T CA -0.575 61.437 62.100 -0.146 0.000 0.952 150 T CB -0.235 68.556 68.868 -0.129 0.000 1.132 150 T HN 0.519 nan 8.240 nan 0.000 0.536 151 G N 0.538 109.218 108.800 -0.200 0.000 2.485 151 G HA2 0.325 4.285 3.960 0.001 0.000 0.260 151 G HA3 0.325 4.285 3.960 0.001 0.000 0.260 151 G C 1.083 175.880 174.900 -0.171 0.000 1.459 151 G CA -0.134 44.832 45.100 -0.224 0.000 1.060 151 G HN 0.228 nan 8.290 nan 0.000 0.546 152 V N 0.123 119.944 119.914 -0.155 0.000 2.626 152 V HA 0.278 4.399 4.120 0.001 0.000 0.252 152 V C 1.588 177.607 176.094 -0.124 0.000 1.067 152 V CA 2.404 64.610 62.300 -0.158 0.000 1.081 152 V CB -1.232 30.529 31.823 -0.105 0.000 0.686 152 V HN 1.991 nan 8.190 nan 0.000 0.468 153 G N -0.165 108.600 108.800 -0.059 0.000 2.855 153 G HA2 -0.237 3.723 3.960 0.001 0.000 0.352 153 G HA3 -0.237 3.723 3.960 0.001 0.000 0.352 153 G C -0.607 174.360 174.900 0.111 0.000 1.415 153 G CA 0.155 45.259 45.100 0.007 0.000 0.871 153 G HN 0.527 nan 8.290 nan 0.000 0.543 154 M N 0.820 120.457 119.600 0.061 0.000 2.386 154 M HA 0.475 4.955 4.480 0.001 0.000 0.293 154 M C 0.731 176.988 176.300 -0.071 0.000 1.120 154 M CA -0.367 54.912 55.300 -0.036 0.000 0.909 154 M CB 2.604 35.115 32.600 -0.148 0.000 1.661 154 M HN 1.099 nan 8.290 nan 0.000 0.452 155 T N -1.651 112.762 114.554 -0.235 0.000 2.788 155 T HA 0.283 4.634 4.350 0.001 0.000 0.287 155 T C 1.027 175.573 174.700 -0.257 0.000 1.007 155 T CA -0.481 61.479 62.100 -0.234 0.000 1.005 155 T CB 1.215 69.889 68.868 -0.324 0.000 1.012 155 T HN 0.864 nan 8.240 nan 0.000 0.530 156 R N 0.599 120.857 120.500 -0.404 0.000 2.103 156 R HA -0.154 4.186 4.340 0.001 0.000 0.242 156 R C 2.663 178.815 176.300 -0.248 0.000 1.142 156 R CA 2.269 58.065 56.100 -0.507 0.000 0.960 156 R CB -1.174 28.626 30.300 -0.835 0.000 0.858 156 R HN 0.922 nan 8.270 nan 0.000 0.439 157 E N 1.158 121.238 120.200 -0.200 0.000 2.110 157 E HA -0.207 4.144 4.350 0.001 0.000 0.193 157 E C 1.727 178.233 176.600 -0.157 0.000 0.988 157 E CA 1.561 57.877 56.400 -0.139 0.000 0.804 157 E CB -0.507 29.129 29.700 -0.108 0.000 0.745 157 E HN 0.752 nan 8.360 nan 0.000 0.458 158 E N -0.165 119.920 120.200 -0.191 0.000 2.106 158 E HA -0.019 4.331 4.350 0.001 0.000 0.192 158 E C 2.300 178.756 176.600 -0.240 0.000 0.984 158 E CA 0.864 57.143 56.400 -0.201 0.000 0.806 158 E CB -0.161 29.409 29.700 -0.216 0.000 0.750 158 E HN 0.491 nan 8.360 nan 0.000 0.458 159 L N 0.439 121.521 121.223 -0.235 0.000 2.046 159 L HA -0.200 4.141 4.340 0.001 0.000 0.208 159 L C 2.438 179.153 176.870 -0.258 0.000 1.077 159 L CA 0.840 55.509 54.840 -0.286 0.000 0.747 159 L CB -0.378 41.614 42.059 -0.110 0.000 0.896 159 L HN 0.059 nan 8.230 nan 0.000 0.432 160 V N 0.156 119.976 119.914 -0.156 0.000 2.270 160 V HA -0.291 3.829 4.120 0.001 0.000 0.245 160 V C 3.012 179.009 176.094 -0.162 0.000 1.043 160 V CA 2.475 64.672 62.300 -0.172 0.000 1.014 160 V CB -0.895 30.745 31.823 -0.305 0.000 0.645 160 V HN 0.538 nan 8.190 nan 0.000 0.447 161 K N 0.103 120.419 120.400 -0.140 0.000 2.076 161 K HA -0.130 4.191 4.320 0.001 0.000 0.204 161 K C 1.791 178.326 176.600 -0.107 0.000 1.051 161 K CA 1.608 57.843 56.287 -0.086 0.000 0.949 161 K CB -0.937 31.523 32.500 -0.067 0.000 0.726 161 K HN 0.571 nan 8.250 nan 0.000 0.443 162 N N 0.402 118.992 118.700 -0.184 0.000 2.244 162 N HA 0.019 4.760 4.740 0.001 0.000 0.183 162 N C 1.599 176.956 175.510 -0.255 0.000 1.016 162 N CA 1.254 54.179 53.050 -0.208 0.000 0.866 162 N CB 0.037 38.362 38.487 -0.269 0.000 0.980 162 N HN 0.433 nan 8.380 nan 0.000 0.430 163 L N -1.539 119.453 121.223 -0.385 0.000 2.408 163 L HA 0.276 4.616 4.340 0.001 0.000 0.215 163 L C 1.938 178.840 176.870 0.053 0.000 1.081 163 L CA 0.528 55.121 54.840 -0.411 0.000 0.840 163 L CB -0.070 41.318 42.059 -1.118 0.000 1.002 163 L HN 0.132 nan 8.230 nan 0.000 0.468 164 G N -0.443 108.288 108.800 -0.115 0.000 2.986 164 G HA2 0.080 4.040 3.960 0.001 0.000 0.213 164 G HA3 0.080 4.040 3.960 0.001 0.000 0.213 164 G C 0.613 175.685 174.900 0.288 0.000 1.156 164 G CA 0.795 45.921 45.100 0.043 0.000 0.763 164 G HN 0.347 nan 8.290 nan 0.000 0.547 165 T N -2.579 112.081 114.554 0.177 0.000 2.812 165 T HA 0.594 4.944 4.350 0.001 0.000 0.294 165 T C -0.609 174.165 174.700 0.124 0.000 1.159 165 T CA -0.821 61.375 62.100 0.159 0.000 1.008 165 T CB 1.693 70.625 68.868 0.107 0.000 1.289 165 T HN -0.095 nan 8.240 nan 0.000 0.514 166 I N 2.294 122.925 120.570 0.103 0.000 2.278 166 I HA 0.353 4.523 4.170 0.001 0.000 0.296 166 I C 1.419 177.572 176.117 0.060 0.000 1.121 166 I CA -0.553 60.798 61.300 0.085 0.000 1.267 166 I CB 0.641 38.688 38.000 0.078 0.000 1.447 166 I HN 0.942 nan 8.210 nan 0.000 0.509 167 A N 5.173 128.019 122.820 0.044 0.000 1.943 167 A HA 0.125 4.446 4.320 0.001 0.000 0.213 167 A C 1.449 179.046 177.584 0.020 0.000 1.181 167 A CA 0.869 52.917 52.037 0.019 0.000 0.653 167 A CB -0.083 18.907 19.000 -0.017 0.000 0.833 167 A HN 0.543 nan 8.150 nan 0.000 0.451 168 K N -0.504 119.915 120.400 0.032 0.000 2.123 168 K HA 0.583 4.903 4.320 0.001 0.000 0.259 168 K C 0.780 177.419 176.600 0.065 0.000 0.960 168 K CA 0.152 56.464 56.287 0.042 0.000 0.872 168 K CB 0.723 33.249 32.500 0.043 0.000 1.079 168 K HN 0.140 nan 8.250 nan 0.000 0.440 169 S N 0.786 116.525 115.700 0.065 0.000 2.400 169 S HA -0.101 4.370 4.470 0.001 0.000 0.232 169 S C 2.211 176.880 174.600 0.115 0.000 1.025 169 S CA 1.762 60.007 58.200 0.075 0.000 0.993 169 S CB -0.202 63.037 63.200 0.066 0.000 0.808 169 S HN 0.965 nan 8.310 nan 0.000 0.478 170 G N 1.116 110.010 108.800 0.157 0.000 2.422 170 G HA2 -0.193 3.768 3.960 0.001 0.000 0.218 170 G HA3 -0.193 3.768 3.960 0.001 0.000 0.218 170 G C 1.434 176.485 174.900 0.251 0.000 1.146 170 G CA 1.464 46.741 45.100 0.295 0.000 0.769 170 G HN 0.498 nan 8.290 nan 0.000 0.547 171 T N 0.596 115.249 114.554 0.165 0.000 2.746 171 T HA -0.143 4.207 4.350 0.001 0.000 0.267 171 T C 2.623 177.388 174.700 0.108 0.000 1.039 171 T CA 1.575 63.757 62.100 0.137 0.000 1.142 171 T CB -0.297 68.637 68.868 0.110 0.000 0.866 171 T HN 0.322 nan 8.240 nan 0.000 0.444 172 S N 0.616 116.359 115.700 0.071 0.000 2.382 172 S HA -0.118 4.352 4.470 0.001 0.000 0.228 172 S C 2.471 177.054 174.600 -0.028 0.000 1.027 172 S CA 1.788 60.007 58.200 0.032 0.000 0.991 172 S CB -0.394 62.826 63.200 0.032 0.000 0.823 172 S HN 0.710 nan 8.310 nan 0.000 0.469 173 E N 0.738 120.915 120.200 -0.039 0.000 2.047 173 E HA -0.112 4.238 4.350 0.001 0.000 0.191 173 E C 1.726 178.081 176.600 -0.409 0.000 0.987 173 E CA 1.462 57.784 56.400 -0.129 0.000 0.799 173 E CB -1.317 28.398 29.700 0.025 0.000 0.752 173 E HN 0.769 nan 8.360 nan 0.000 0.449 174 F N 0.823 120.283 119.950 -0.815 0.000 2.120 174 F HA -0.126 4.402 4.527 0.001 0.000 0.300 174 F C 2.217 177.780 175.800 -0.394 0.000 1.095 174 F CA 1.816 59.238 58.000 -0.964 0.000 1.249 174 F CB -0.162 38.407 39.000 -0.720 0.000 0.995 174 F HN 0.170 nan 8.300 nan 0.000 0.480 175 L N 0.345 121.396 121.223 -0.288 0.000 2.046 175 L HA -0.269 4.072 4.340 0.001 0.000 0.208 175 L C 2.334 179.001 176.870 -0.338 0.000 1.077 175 L CA 1.434 56.096 54.840 -0.298 0.000 0.747 175 L CB -0.740 41.286 42.059 -0.055 0.000 0.896 175 L HN 0.227 nan 8.230 nan 0.000 0.432 176 N N 0.190 118.737 118.700 -0.256 0.000 2.142 176 N HA -0.175 4.565 4.740 0.001 0.000 0.186 176 N C 2.049 177.418 175.510 -0.235 0.000 1.023 176 N CA 1.828 54.762 53.050 -0.193 0.000 0.852 176 N CB -0.215 38.197 38.487 -0.126 0.000 0.998 176 N HN 0.320 nan 8.380 nan 0.000 0.424 177 K N 1.201 121.411 120.400 -0.317 0.000 2.097 177 K HA 0.007 4.327 4.320 0.001 0.000 0.205 177 K C 1.939 178.348 176.600 -0.319 0.000 1.050 177 K CA 1.386 57.513 56.287 -0.268 0.000 0.938 177 K CB -0.652 31.703 32.500 -0.241 0.000 0.718 177 K HN 0.078 nan 8.250 nan 0.000 0.442 178 M N 1.957 121.221 119.600 -0.561 0.000 2.059 178 M HA -0.134 4.346 4.480 0.001 0.000 0.259 178 M C 2.496 178.629 176.300 -0.278 0.000 1.072 178 M CA 3.073 58.057 55.300 -0.526 0.000 1.117 178 M CB -0.750 31.288 32.600 -0.937 0.000 1.320 178 M HN 0.563 nan 8.290 nan 0.000 0.408 179 T N -1.795 112.607 114.554 -0.254 0.000 2.699 179 T HA -0.203 4.147 4.350 0.001 0.000 0.268 179 T C 1.666 176.300 174.700 -0.109 0.000 1.036 179 T CA 1.890 63.902 62.100 -0.146 0.000 1.147 179 T CB -0.941 67.853 68.868 -0.123 0.000 0.862 179 T HN 0.608 nan 8.240 nan 0.000 0.446 180 E N 1.761 121.892 120.200 -0.114 0.000 2.023 180 E HA -0.056 4.295 4.350 0.001 0.000 0.196 180 E C 2.796 179.358 176.600 -0.063 0.000 1.003 180 E CA 1.101 57.454 56.400 -0.077 0.000 0.809 180 E CB -0.498 29.158 29.700 -0.072 0.000 0.755 180 E HN 0.661 nan 8.360 nan 0.000 0.449 181 A N 1.536 124.311 122.820 -0.075 0.000 1.892 181 A HA -0.280 4.040 4.320 0.001 0.000 0.218 181 A C 2.087 179.650 177.584 -0.035 0.000 1.188 181 A CA 1.631 53.640 52.037 -0.047 0.000 0.631 181 A CB -0.588 18.384 19.000 -0.046 0.000 0.822 181 A HN 0.219 nan 8.150 nan 0.000 0.447 182 Q N -1.216 118.555 119.800 -0.048 0.000 2.291 182 Q HA -0.188 4.153 4.340 0.001 0.000 0.205 182 Q C 2.018 178.003 176.000 -0.024 0.000 0.970 182 Q CA 1.426 57.212 55.803 -0.029 0.000 0.876 182 Q CB -0.046 28.671 28.738 -0.035 0.000 0.935 182 Q HN 0.914 nan 8.270 nan 0.000 0.455 183 E N 0.656 120.837 120.200 -0.032 0.000 2.122 183 E HA -0.139 4.212 4.350 0.001 0.000 0.190 183 E C 0.512 177.102 176.600 -0.018 0.000 0.977 183 E CA 0.934 57.319 56.400 -0.026 0.000 0.820 183 E CB 0.337 30.018 29.700 -0.031 0.000 0.770 183 E HN 0.173 nan 8.360 nan 0.000 0.462 184 D N -0.665 119.724 120.400 -0.017 0.000 2.349 184 D HA 0.150 4.791 4.640 0.001 0.000 0.214 184 D C 0.652 176.950 176.300 -0.004 0.000 1.063 184 D CA 0.781 54.775 54.000 -0.010 0.000 0.847 184 D CB 0.764 41.557 40.800 -0.011 0.000 0.933 184 D HN 0.342 nan 8.370 nan 0.000 0.513 185 G N 1.199 109.998 108.800 -0.002 0.000 2.176 185 G HA2 -0.326 3.634 3.960 0.001 0.000 0.252 185 G HA3 -0.326 3.634 3.960 0.001 0.000 0.252 185 G C 0.129 175.035 174.900 0.010 0.000 1.024 185 G CA -0.040 45.064 45.100 0.006 0.000 0.755 185 G HN 0.349 nan 8.290 nan 0.000 0.507 186 Q N 0.005 119.810 119.800 0.008 0.000 2.230 186 Q HA 0.566 4.907 4.340 0.001 0.000 0.248 186 Q C 0.711 176.725 176.000 0.023 0.000 0.915 186 Q CA -0.172 55.640 55.803 0.015 0.000 0.900 186 Q CB 1.377 30.122 28.738 0.012 0.000 1.229 186 Q HN 0.228 nan 8.270 nan 0.000 0.439 187 S N 0.168 115.888 115.700 0.033 0.000 2.558 187 S HA 0.008 4.479 4.470 0.001 0.000 0.288 187 S C 0.804 175.437 174.600 0.056 0.000 1.318 187 S CA 0.415 58.642 58.200 0.045 0.000 1.056 187 S CB 0.292 63.522 63.200 0.049 0.000 0.853 187 S HN 0.780 nan 8.310 nan 0.000 0.505 188 T N -0.344 114.252 114.554 0.069 0.000 2.975 188 T HA 0.072 4.422 4.350 0.001 0.000 0.257 188 T C 1.786 176.568 174.700 0.136 0.000 1.003 188 T CA 0.410 62.566 62.100 0.092 0.000 0.932 188 T CB -0.367 68.547 68.868 0.078 0.000 1.087 188 T HN 0.593 nan 8.240 nan 0.000 0.512 189 S N 1.987 117.754 115.700 0.112 0.000 2.423 189 S HA -0.104 4.366 4.470 0.001 0.000 0.231 189 S C 1.694 176.362 174.600 0.114 0.000 1.014 189 S CA 0.962 59.229 58.200 0.111 0.000 0.965 189 S CB -0.450 62.797 63.200 0.077 0.000 0.785 189 S HN 0.483 nan 8.310 nan 0.000 0.495 190 E N 1.597 121.863 120.200 0.109 0.000 2.150 190 E HA 0.105 4.455 4.350 0.001 0.000 0.193 190 E C 1.913 178.617 176.600 0.173 0.000 0.985 190 E CA 0.781 57.245 56.400 0.107 0.000 0.814 190 E CB -0.469 29.282 29.700 0.086 0.000 0.752 190 E HN 0.505 nan 8.360 nan 0.000 0.466 191 L N 0.034 121.405 121.223 0.246 0.000 2.056 191 L HA -0.123 4.217 4.340 0.001 0.000 0.207 191 L C 2.190 179.395 176.870 0.558 0.000 1.078 191 L CA 0.862 55.960 54.840 0.430 0.000 0.749 191 L CB -0.282 41.992 42.059 0.357 0.000 0.901 191 L HN 0.168 nan 8.230 nan 0.000 0.433 192 I N -0.266 120.560 120.570 0.426 0.000 2.163 192 I HA -0.252 3.919 4.170 0.001 0.000 0.243 192 I C 2.581 178.745 176.117 0.079 0.000 1.085 192 I CA 1.630 63.049 61.300 0.198 0.000 1.347 192 I CB -0.804 37.284 38.000 0.147 0.000 1.044 192 I HN 0.280 nan 8.210 nan 0.000 0.408 193 G N -0.436 108.412 108.800 0.080 0.000 2.402 193 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 193 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 193 G C 1.570 176.481 174.900 0.017 0.000 1.162 193 G CA 0.329 45.440 45.100 0.018 0.000 0.777 193 G HN 0.388 nan 8.290 nan 0.000 0.539 194 Q N -0.713 119.125 119.800 0.063 0.000 2.084 194 Q HA -0.042 4.298 4.340 0.001 0.000 0.202 194 Q C 1.823 177.702 176.000 -0.201 0.000 0.978 194 Q CA 1.101 56.866 55.803 -0.064 0.000 0.844 194 Q CB -0.169 28.535 28.738 -0.056 0.000 0.898 194 Q HN 0.589 nan 8.270 nan 0.000 0.426 195 F N -0.597 119.377 119.950 0.040 0.000 2.732 195 F HA 0.226 4.753 4.527 0.000 0.000 0.303 195 F C 1.207 176.950 175.800 -0.095 0.000 1.110 195 F CA 0.335 58.339 58.000 0.006 0.000 1.355 195 F CB 0.450 39.508 39.000 0.096 0.000 1.081 195 F HN 0.085 nan 8.300 nan 0.000 0.565 196 G N 1.247 110.053 108.800 0.010 0.000 2.356 196 G HA2 -0.273 3.687 3.960 0.001 0.000 0.296 196 G HA3 -0.273 3.687 3.960 0.001 0.000 0.296 196 G C 0.632 175.474 174.900 -0.096 0.000 1.022 196 G CA 0.646 45.715 45.100 -0.051 0.000 0.961 196 G HN 0.582 nan 8.290 nan 0.000 0.510 197 V N -2.830 116.978 119.914 -0.177 0.000 3.271 197 V HA 0.624 4.744 4.120 0.001 0.000 0.327 197 V C 1.896 177.916 176.094 -0.123 0.000 1.389 197 V CA 1.120 63.290 62.300 -0.216 0.000 1.156 197 V CB 0.323 31.823 31.823 -0.538 0.000 1.103 197 V HN 0.708 nan 8.190 nan 0.000 0.453 198 G N 0.114 108.854 108.800 -0.100 0.000 2.679 198 G HA2 -0.180 3.780 3.960 0.001 0.000 0.212 198 G HA3 -0.180 3.780 3.960 0.001 0.000 0.212 198 G C 1.084 175.945 174.900 -0.067 0.000 1.137 198 G CA 0.702 45.767 45.100 -0.058 0.000 0.787 198 G HN 0.595 nan 8.290 nan 0.000 0.534 199 F N 1.171 120.940 119.950 -0.302 0.000 2.120 199 F HA -0.196 4.331 4.527 0.001 0.000 0.300 199 F C 2.147 177.725 175.800 -0.370 0.000 1.095 199 F CA 1.276 59.033 58.000 -0.405 0.000 1.249 199 F CB -0.135 38.495 39.000 -0.616 0.000 0.995 199 F HN 0.227 nan 8.300 nan 0.000 0.480 200 Y N 0.557 120.810 120.300 -0.079 0.000 2.483 200 Y HA -0.130 4.420 4.550 0.001 0.000 0.291 200 Y C 2.818 178.664 175.900 -0.090 0.000 1.143 200 Y CA 0.945 58.995 58.100 -0.083 0.000 1.289 200 Y CB -1.428 37.105 38.460 0.121 0.000 0.983 200 Y HN 0.243 nan 8.280 nan 0.000 0.556 201 S N -0.567 115.135 115.700 0.004 0.000 2.515 201 S HA -0.062 4.408 4.470 0.001 0.000 0.231 201 S C 2.192 176.742 174.600 -0.082 0.000 0.987 201 S CA 0.447 58.666 58.200 0.032 0.000 0.936 201 S CB -0.532 62.705 63.200 0.063 0.000 0.766 201 S HN 0.357 nan 8.310 nan 0.000 0.528 202 A N 1.147 123.779 122.820 -0.313 0.000 2.024 202 A HA 0.068 4.389 4.320 0.001 0.000 0.220 202 A C 1.604 178.891 177.584 -0.495 0.000 1.164 202 A CA 1.105 52.833 52.037 -0.515 0.000 0.643 202 A CB -1.047 17.509 19.000 -0.740 0.000 0.806 202 A HN 0.559 nan 8.150 nan 0.000 0.451 203 F N -0.263 119.570 119.950 -0.195 0.000 2.546 203 F HA 0.024 4.551 4.527 0.001 0.000 0.298 203 F C 1.777 177.513 175.800 -0.107 0.000 1.120 203 F CA 0.422 58.350 58.000 -0.119 0.000 1.456 203 F CB -0.458 38.517 39.000 -0.041 0.000 1.088 203 F HN 0.127 nan 8.300 nan 0.000 0.572 204 L N -0.519 120.713 121.223 0.016 0.000 2.217 204 L HA -0.116 4.224 4.340 0.001 0.000 0.211 204 L C 1.958 178.753 176.870 -0.124 0.000 1.107 204 L CA 0.934 55.763 54.840 -0.018 0.000 0.783 204 L CB -0.308 41.739 42.059 -0.019 0.000 0.919 204 L HN 0.158 nan 8.230 nan 0.000 0.442 205 V N -5.277 114.454 119.914 -0.304 0.000 3.556 205 V HA 0.521 4.642 4.120 0.001 0.000 0.287 205 V C 0.535 176.461 176.094 -0.280 0.000 1.422 205 V CA -0.040 62.043 62.300 -0.362 0.000 1.038 205 V CB 0.025 31.378 31.823 -0.784 0.000 0.850 205 V HN 0.097 nan 8.190 nan 0.000 0.437 206 A N -0.029 122.657 122.820 -0.223 0.000 2.355 206 A HA 0.704 5.025 4.320 0.001 0.000 0.317 206 A C 0.177 177.791 177.584 0.051 0.000 1.094 206 A CA -0.213 51.744 52.037 -0.134 0.000 0.764 206 A CB 1.434 20.285 19.000 -0.248 0.000 1.230 206 A HN 0.105 nan 8.150 nan 0.000 0.448 207 D N 0.109 120.543 120.400 0.057 0.000 2.289 207 D HA 0.075 4.715 4.640 0.001 0.000 0.207 207 D C 0.192 176.596 176.300 0.173 0.000 0.966 207 D CA 1.337 55.404 54.000 0.111 0.000 0.868 207 D CB 0.406 41.244 40.800 0.063 0.000 0.943 207 D HN 0.493 nan 8.370 nan 0.000 0.514 208 K N -0.049 120.437 120.400 0.144 0.000 2.525 208 K HA 0.404 4.724 4.320 0.001 0.000 0.254 208 K C -1.790 174.872 176.600 0.104 0.000 0.934 208 K CA -0.556 55.838 56.287 0.179 0.000 0.802 208 K CB 2.344 34.914 32.500 0.116 0.000 1.295 208 K HN -0.346 nan 8.250 nan 0.000 0.433 209 V N 5.573 125.586 119.914 0.164 0.000 2.444 209 V HA 0.552 4.672 4.120 0.001 0.000 0.294 209 V C -0.502 175.793 176.094 0.335 0.000 1.022 209 V CA -0.664 61.695 62.300 0.098 0.000 0.850 209 V CB 1.347 33.080 31.823 -0.150 0.000 0.992 209 V HN 0.682 nan 8.190 nan 0.000 0.426 210 I N 4.847 125.581 120.570 0.273 0.000 2.433 210 I HA 0.550 4.720 4.170 0.001 0.000 0.292 210 I C -0.776 175.537 176.117 0.328 0.000 1.001 210 I CA -0.898 60.598 61.300 0.328 0.000 1.119 210 I CB 2.241 40.367 38.000 0.209 0.000 1.289 210 I HN 0.254 nan 8.210 nan 0.000 0.438 211 V N 4.779 124.928 119.914 0.391 0.000 2.376 211 V HA 0.332 4.452 4.120 0.001 0.000 0.287 211 V C -0.076 176.126 176.094 0.180 0.000 1.015 211 V CA -0.415 62.013 62.300 0.214 0.000 0.834 211 V CB 1.647 33.490 31.823 0.034 0.000 1.001 211 V HN 0.734 nan 8.190 nan 0.000 0.428 212 T N 3.657 118.287 114.554 0.127 0.000 2.767 212 T HA 0.577 4.928 4.350 0.001 0.000 0.284 212 T C -0.147 174.589 174.700 0.061 0.000 0.973 212 T CA -0.238 61.925 62.100 0.104 0.000 0.996 212 T CB 1.390 70.309 68.868 0.085 0.000 0.927 212 T HN 0.621 nan 8.240 nan 0.000 0.456 213 S N 1.917 117.659 115.700 0.070 0.000 2.536 213 S HA 0.673 5.143 4.470 0.001 0.000 0.271 213 S C -1.589 173.054 174.600 0.071 0.000 1.134 213 S CA -0.842 57.382 58.200 0.040 0.000 0.897 213 S CB 1.294 64.494 63.200 0.001 0.000 1.094 213 S HN 0.561 nan 8.310 nan 0.000 0.473 214 K N 2.492 122.922 120.400 0.050 0.000 2.545 214 K HA 0.481 4.801 4.320 0.001 0.000 0.252 214 K C -1.533 175.110 176.600 0.071 0.000 0.948 214 K CA -0.437 55.891 56.287 0.068 0.000 0.827 214 K CB 0.862 33.380 32.500 0.029 0.000 1.128 214 K HN 0.792 nan 8.250 nan 0.000 0.429 215 H N 2.684 121.750 119.070 -0.007 0.000 2.529 215 H HA 0.409 4.966 4.556 0.001 0.000 0.348 215 H C 0.534 175.854 175.328 -0.014 0.000 1.152 215 H CA -0.490 55.543 56.048 -0.026 0.000 1.202 215 H CB 1.272 31.013 29.762 -0.035 0.000 1.562 215 H HN 0.652 nan 8.280 nan 0.000 0.515 216 N N 2.208 120.774 118.700 -0.223 0.000 2.258 216 N HA -0.182 4.558 4.740 0.001 0.000 0.187 216 N C 0.127 175.710 175.510 0.122 0.000 1.012 216 N CA 1.342 54.357 53.050 -0.058 0.000 0.870 216 N CB -0.119 38.274 38.487 -0.157 0.000 0.977 216 N HN 0.660 nan 8.380 nan 0.000 0.434 217 N N -0.200 118.735 118.700 0.392 0.000 2.268 217 N HA 0.034 4.775 4.740 0.001 0.000 0.204 217 N C -0.665 174.921 175.510 0.127 0.000 1.124 217 N CA -0.104 53.078 53.050 0.220 0.000 0.838 217 N CB 0.506 39.103 38.487 0.183 0.000 0.994 217 N HN 0.109 nan 8.380 nan 0.000 0.489 218 D N -0.576 119.911 120.400 0.144 0.000 2.665 218 D HA 0.136 4.777 4.640 0.001 0.000 0.287 218 D C -0.520 175.864 176.300 0.139 0.000 1.266 218 D CA -0.407 53.661 54.000 0.114 0.000 0.830 218 D CB 1.317 42.157 40.800 0.066 0.000 1.356 218 D HN 0.007 nan 8.370 nan 0.000 0.437 219 T N -1.607 113.051 114.554 0.173 0.000 2.824 219 T HA 0.395 4.745 4.350 0.001 0.000 0.277 219 T C 0.401 175.210 174.700 0.183 0.000 0.975 219 T CA -0.662 61.507 62.100 0.115 0.000 0.966 219 T CB 0.703 69.593 68.868 0.037 0.000 1.054 219 T HN 0.356 nan 8.240 nan 0.000 0.533 220 Q N 0.506 120.338 119.800 0.054 0.000 2.332 220 Q HA 0.160 4.501 4.340 0.001 0.000 0.263 220 Q C -0.632 175.349 176.000 -0.032 0.000 0.979 220 Q CA -0.035 55.805 55.803 0.061 0.000 0.885 220 Q CB 0.270 29.016 28.738 0.013 0.000 1.218 220 Q HN 0.736 nan 8.270 nan 0.000 0.405 221 H N 3.024 122.123 119.070 0.049 0.000 2.946 221 H HA 0.490 5.046 4.556 0.001 0.000 0.365 221 H C -0.938 174.447 175.328 0.094 0.000 1.197 221 H CA -0.834 55.256 56.048 0.071 0.000 1.131 221 H CB 1.516 31.324 29.762 0.078 0.000 1.849 221 H HN 0.558 nan 8.280 nan 0.000 0.555 222 I N 1.357 122.079 120.570 0.252 0.000 2.436 222 I HA 0.120 4.291 4.170 0.001 0.000 0.289 222 I C -0.933 175.379 176.117 0.325 0.000 1.010 222 I CA -0.533 60.910 61.300 0.239 0.000 1.098 222 I CB 2.054 40.154 38.000 0.166 0.000 1.266 222 I HN 0.373 nan 8.210 nan 0.000 0.434 223 W N 7.187 128.560 121.300 0.122 0.000 2.573 223 W HA 0.583 5.244 4.660 0.001 0.000 0.326 223 W C -0.804 175.818 176.519 0.171 0.000 1.049 223 W CA -0.142 57.288 57.345 0.142 0.000 1.220 223 W CB 1.358 30.845 29.460 0.045 0.000 1.373 223 W HN 0.523 nan 8.180 nan 0.000 0.507 224 E N 3.423 123.585 120.200 -0.064 0.000 2.356 224 E HA 0.692 5.042 4.350 0.001 0.000 0.275 224 E C -1.472 174.902 176.600 -0.376 0.000 0.904 224 E CA -1.035 55.333 56.400 -0.053 0.000 0.757 224 E CB 2.057 31.794 29.700 0.061 0.000 1.232 224 E HN 0.239 nan 8.360 nan 0.000 0.442 225 S N 0.929 116.547 115.700 -0.136 0.000 2.535 225 S HA 0.339 4.810 4.470 0.001 0.000 0.272 225 S C -1.324 173.467 174.600 0.318 0.000 1.149 225 S CA -0.378 57.827 58.200 0.007 0.000 0.888 225 S CB 1.017 64.204 63.200 -0.023 0.000 1.110 225 S HN 0.676 nan 8.310 nan 0.000 0.463 226 D N 1.957 122.491 120.400 0.223 0.000 2.388 226 D HA 0.174 4.814 4.640 0.001 0.000 0.221 226 D C 0.966 177.223 176.300 -0.071 0.000 1.133 226 D CA 0.751 54.864 54.000 0.188 0.000 0.831 226 D CB -0.072 40.782 40.800 0.091 0.000 0.962 226 D HN 1.188 nan 8.370 nan 0.000 0.502 227 S N -0.584 115.035 115.700 -0.135 0.000 2.319 227 S HA -0.284 4.187 4.470 0.001 0.000 0.253 227 S C 0.572 175.138 174.600 -0.056 0.000 1.235 227 S CA 0.941 58.853 58.200 -0.480 0.000 1.388 227 S CB -2.824 59.682 63.200 -1.157 0.000 1.723 227 S HN 0.416 nan 8.310 nan 0.000 0.611 228 N N 2.024 120.770 118.700 0.076 0.000 2.280 228 N HA 0.530 5.270 4.740 0.001 0.000 0.192 228 N C 0.324 175.953 175.510 0.198 0.000 1.109 228 N CA 0.948 54.060 53.050 0.104 0.000 0.855 228 N CB 0.733 39.239 38.487 0.031 0.000 0.974 228 N HN 1.148 nan 8.380 nan 0.000 0.482 229 E N 0.342 120.718 120.200 0.294 0.000 2.383 229 E HA 0.449 4.799 4.350 0.001 0.000 0.274 229 E C -1.896 174.731 176.600 0.044 0.000 1.205 229 E CA -0.870 55.596 56.400 0.110 0.000 0.912 229 E CB 0.441 30.126 29.700 -0.025 0.000 1.345 229 E HN 0.192 nan 8.360 nan 0.000 0.413 230 F N -1.054 118.689 119.950 -0.344 0.000 2.645 230 F HA 0.910 5.438 4.527 0.001 0.000 0.310 230 F C 0.010 175.641 175.800 -0.283 0.000 1.102 230 F CA -0.403 57.278 58.000 -0.531 0.000 0.952 230 F CB 1.870 40.220 39.000 -1.083 0.000 1.326 230 F HN 1.008 nan 8.300 nan 0.000 0.456 231 S N 1.118 116.746 115.700 -0.121 0.000 2.632 231 S HA 0.867 5.338 4.470 0.001 0.000 0.289 231 S C -1.834 172.867 174.600 0.170 0.000 1.115 231 S CA -0.751 57.469 58.200 0.033 0.000 0.889 231 S CB 1.772 64.960 63.200 -0.019 0.000 1.116 231 S HN 1.525 nan 8.310 nan 0.000 0.486 232 V N 2.452 122.551 119.914 0.309 0.000 2.577 232 V HA 0.779 4.899 4.120 0.001 0.000 0.303 232 V C -1.136 175.128 176.094 0.283 0.000 1.042 232 V CA -0.864 61.638 62.300 0.337 0.000 0.872 232 V CB 1.106 33.163 31.823 0.389 0.000 0.998 232 V HN 1.070 nan 8.190 nan 0.000 0.423 233 I N 4.246 124.968 120.570 0.254 0.000 2.828 233 I HA 0.966 5.137 4.170 0.001 0.000 0.302 233 I C 0.132 176.345 176.117 0.160 0.000 1.101 233 I CA -0.988 60.425 61.300 0.188 0.000 1.031 233 I CB 2.174 40.235 38.000 0.101 0.000 1.231 233 I HN 0.724 nan 8.210 nan 0.000 0.427 234 A N 2.756 125.584 122.820 0.013 0.000 2.462 234 A HA 0.146 4.467 4.320 0.001 0.000 0.243 234 A C -0.115 177.367 177.584 -0.170 0.000 1.076 234 A CA -0.017 51.809 52.037 -0.352 0.000 0.773 234 A CB 0.054 18.889 19.000 -0.276 0.000 1.010 234 A HN 0.815 nan 8.150 nan 0.000 0.493 235 D N 2.993 123.281 120.400 -0.187 0.000 2.358 235 D HA 0.154 4.795 4.640 0.001 0.000 0.258 235 D C -1.127 175.135 176.300 -0.064 0.000 1.223 235 D CA -1.488 52.471 54.000 -0.069 0.000 0.886 235 D CB 1.080 41.855 40.800 -0.042 0.000 1.120 235 D HN 0.306 nan 8.370 nan 0.000 0.482 236 P HA -0.046 nan 4.420 nan 0.000 0.230 236 P C 0.719 178.004 177.300 -0.024 0.000 1.158 236 P CA 0.408 63.492 63.100 -0.028 0.000 0.769 236 P CB 0.400 32.092 31.700 -0.014 0.000 0.807 237 R N -0.221 120.266 120.500 -0.021 0.000 2.313 237 R HA 0.243 4.583 4.340 0.001 0.000 0.199 237 R C 1.404 177.690 176.300 -0.024 0.000 0.958 237 R CA 0.467 56.555 56.100 -0.019 0.000 1.047 237 R CB -0.432 29.859 30.300 -0.016 0.000 0.955 237 R HN 0.203 nan 8.270 nan 0.000 0.481 238 G N 1.868 110.649 108.800 -0.032 0.000 2.598 238 G HA2 -0.355 3.605 3.960 0.001 0.000 0.244 238 G HA3 -0.355 3.605 3.960 0.001 0.000 0.244 238 G C -0.581 174.303 174.900 -0.026 0.000 1.302 238 G CA -0.151 44.930 45.100 -0.032 0.000 0.903 238 G HN 0.420 nan 8.290 nan 0.000 0.575 239 N N 1.050 119.739 118.700 -0.019 0.000 2.466 239 N HA 0.351 5.091 4.740 0.001 0.000 0.263 239 N C 1.557 177.057 175.510 -0.017 0.000 1.178 239 N CA 1.025 54.067 53.050 -0.013 0.000 0.983 239 N CB 0.321 38.803 38.487 -0.007 0.000 1.331 239 N HN 1.010 nan 8.380 nan 0.000 0.500 240 T N -0.023 114.520 114.554 -0.019 0.000 3.014 240 T HA 0.127 4.478 4.350 0.001 0.000 0.250 240 T C 1.558 176.239 174.700 -0.031 0.000 1.060 240 T CA 0.115 62.199 62.100 -0.026 0.000 1.040 240 T CB -0.105 68.745 68.868 -0.030 0.000 0.971 240 T HN 0.334 nan 8.240 nan 0.000 0.497 241 L N 0.424 121.631 121.223 -0.026 0.000 2.307 241 L HA 0.362 4.702 4.340 0.001 0.000 0.211 241 L C 2.484 179.331 176.870 -0.039 0.000 1.099 241 L CA 0.819 55.639 54.840 -0.034 0.000 0.816 241 L CB -0.575 41.468 42.059 -0.027 0.000 0.952 241 L HN 0.610 nan 8.230 nan 0.000 0.455 242 G N 0.501 109.283 108.800 -0.031 0.000 3.329 242 G HA2 -0.328 3.632 3.960 0.001 0.000 0.220 242 G HA3 -0.328 3.632 3.960 0.001 0.000 0.220 242 G C 0.540 175.417 174.900 -0.039 0.000 1.358 242 G CA 0.339 45.418 45.100 -0.034 0.000 0.856 242 G HN 0.331 nan 8.290 nan 0.000 0.551 243 R N -0.129 120.340 120.500 -0.051 0.000 2.633 243 R HA 0.547 4.888 4.340 0.001 0.000 0.256 243 R C -0.013 176.243 176.300 -0.073 0.000 1.131 243 R CA 0.668 56.728 56.100 -0.066 0.000 0.994 243 R CB 0.758 31.003 30.300 -0.092 0.000 1.261 243 R HN 2.209 nan 8.270 nan 0.000 0.446 244 G N 0.892 109.652 108.800 -0.067 0.000 2.293 244 G HA2 0.078 4.039 3.960 0.001 0.000 0.282 244 G HA3 0.078 4.039 3.960 0.001 0.000 0.282 244 G C -1.528 173.342 174.900 -0.050 0.000 1.299 244 G CA -0.400 44.654 45.100 -0.076 0.000 1.018 244 G HN 0.572 nan 8.290 nan 0.000 0.478 245 T N 0.232 114.753 114.554 -0.054 0.000 2.993 245 T HA 0.693 5.043 4.350 0.001 0.000 0.312 245 T C -0.831 173.860 174.700 -0.014 0.000 1.115 245 T CA -0.191 61.887 62.100 -0.035 0.000 1.027 245 T CB 1.980 70.810 68.868 -0.064 0.000 1.116 245 T HN 0.754 nan 8.240 nan 0.000 0.464 246 T N 3.439 118.005 114.554 0.020 0.000 2.807 246 T HA 0.549 4.899 4.350 0.001 0.000 0.279 246 T C -0.372 174.385 174.700 0.096 0.000 0.993 246 T CA -0.673 61.462 62.100 0.058 0.000 0.970 246 T CB 0.579 69.487 68.868 0.065 0.000 0.950 246 T HN 0.346 nan 8.240 nan 0.000 0.441 247 I N 3.613 124.252 120.570 0.114 0.000 2.312 247 I HA 0.302 4.473 4.170 0.001 0.000 0.290 247 I C 0.483 176.689 176.117 0.147 0.000 1.008 247 I CA -0.439 60.939 61.300 0.131 0.000 1.226 247 I CB 0.822 38.890 38.000 0.112 0.000 1.371 247 I HN 0.541 nan 8.210 nan 0.000 0.468 248 T N 7.678 122.322 114.554 0.150 0.000 2.758 248 T HA 0.578 4.929 4.350 0.001 0.000 0.285 248 T C 0.124 174.820 174.700 -0.006 0.000 0.981 248 T CA -0.431 61.725 62.100 0.092 0.000 0.965 248 T CB 1.163 70.142 68.868 0.185 0.000 0.927 248 T HN 0.252 nan 8.240 nan 0.000 0.448 249 L N 3.456 124.622 121.223 -0.094 0.000 2.307 249 L HA 0.550 4.890 4.340 0.001 0.000 0.284 249 L C -0.262 176.539 176.870 -0.115 0.000 1.023 249 L CA -1.162 53.601 54.840 -0.128 0.000 0.810 249 L CB 1.684 43.620 42.059 -0.205 0.000 1.231 249 L HN 0.326 nan 8.230 nan 0.000 0.423 250 V N 5.157 125.029 119.914 -0.070 0.000 2.334 250 V HA 0.246 4.366 4.120 0.001 0.000 0.267 250 V C 0.495 176.560 176.094 -0.047 0.000 1.040 250 V CA -0.383 61.893 62.300 -0.040 0.000 0.866 250 V CB 0.933 32.758 31.823 0.004 0.000 1.019 250 V HN 0.520 nan 8.190 nan 0.000 0.468 251 L N 4.657 125.850 121.223 -0.050 0.000 2.439 251 L HA 0.325 4.666 4.340 0.001 0.000 0.269 251 L C 0.794 177.657 176.870 -0.011 0.000 1.179 251 L CA -0.290 54.520 54.840 -0.049 0.000 0.828 251 L CB 0.381 42.432 42.059 -0.013 0.000 1.106 251 L HN 0.522 nan 8.230 nan 0.000 0.467 252 K N 1.367 121.759 120.400 -0.013 0.000 2.319 252 K HA -0.028 4.293 4.320 0.001 0.000 0.265 252 K C 0.965 177.582 176.600 0.028 0.000 1.000 252 K CA -0.124 56.171 56.287 0.013 0.000 0.943 252 K CB 0.785 33.292 32.500 0.012 0.000 0.950 252 K HN 0.565 nan 8.250 nan 0.000 0.485 253 E N 1.942 122.159 120.200 0.030 0.000 2.070 253 E HA -0.276 4.075 4.350 0.001 0.000 0.197 253 E C 0.723 177.345 176.600 0.038 0.000 1.004 253 E CA 1.842 58.261 56.400 0.032 0.000 0.805 253 E CB 0.204 29.921 29.700 0.029 0.000 0.744 253 E HN 0.512 nan 8.360 nan 0.000 0.451 254 E N -0.172 120.051 120.200 0.039 0.000 2.409 254 E HA -0.073 4.277 4.350 0.001 0.000 0.198 254 E C 0.980 177.619 176.600 0.065 0.000 1.024 254 E CA 0.916 57.342 56.400 0.043 0.000 0.861 254 E CB 0.104 29.827 29.700 0.039 0.000 0.788 254 E HN 0.320 nan 8.360 nan 0.000 0.521 255 A N 0.580 123.455 122.820 0.092 0.000 2.500 255 A HA 0.155 4.475 4.320 0.001 0.000 0.267 255 A C 1.712 179.415 177.584 0.200 0.000 1.290 255 A CA 0.206 52.366 52.037 0.205 0.000 0.928 255 A CB -0.280 18.827 19.000 0.178 0.000 1.066 255 A HN 0.197 nan 8.150 nan 0.000 0.516 256 S N 0.035 115.791 115.700 0.093 0.000 2.419 256 S HA -0.217 4.253 4.470 0.001 0.000 0.235 256 S C 1.367 175.997 174.600 0.050 0.000 1.019 256 S CA 1.398 59.641 58.200 0.072 0.000 0.982 256 S CB -0.350 62.875 63.200 0.043 0.000 0.789 256 S HN 0.500 nan 8.310 nan 0.000 0.490 257 D N 0.920 121.305 120.400 -0.025 0.000 2.221 257 D HA -0.088 4.552 4.640 0.001 0.000 0.204 257 D C 1.034 177.242 176.300 -0.154 0.000 0.982 257 D CA 0.924 54.844 54.000 -0.133 0.000 0.857 257 D CB -0.287 40.348 40.800 -0.275 0.000 0.934 257 D HN 0.646 nan 8.370 nan 0.000 0.475 258 Y N -0.101 120.248 120.300 0.081 0.000 2.632 258 Y HA 0.053 4.603 4.550 0.001 0.000 0.301 258 Y C 2.069 178.035 175.900 0.110 0.000 1.172 258 Y CA 0.137 58.311 58.100 0.123 0.000 1.328 258 Y CB 0.065 38.626 38.460 0.169 0.000 1.016 258 Y HN -0.037 nan 8.280 nan 0.000 0.529 259 L N -0.549 120.781 121.223 0.178 0.000 2.567 259 L HA 0.053 4.393 4.340 0.001 0.000 0.225 259 L C 0.411 177.357 176.870 0.126 0.000 1.119 259 L CA 0.164 55.093 54.840 0.148 0.000 0.871 259 L CB 0.015 42.140 42.059 0.111 0.000 1.036 259 L HN 0.010 nan 8.230 nan 0.000 0.459 260 E N 0.981 121.234 120.200 0.089 0.000 2.259 260 E HA 0.110 4.460 4.350 0.001 0.000 0.281 260 E C 0.982 177.629 176.600 0.079 0.000 1.037 260 E CA -0.107 56.332 56.400 0.065 0.000 0.854 260 E CB 1.947 31.657 29.700 0.017 0.000 1.051 260 E HN 0.172 nan 8.360 nan 0.000 0.409 261 L N 2.331 123.602 121.223 0.081 0.000 2.079 261 L HA -0.249 4.091 4.340 0.001 0.000 0.210 261 L C 1.847 178.745 176.870 0.048 0.000 1.081 261 L CA 1.440 56.328 54.840 0.080 0.000 0.752 261 L CB -0.263 41.827 42.059 0.051 0.000 0.896 261 L HN 0.545 nan 8.230 nan 0.000 0.433 262 D N -1.672 118.739 120.400 0.018 0.000 2.117 262 D HA -0.158 4.482 4.640 0.001 0.000 0.198 262 D C 1.841 178.143 176.300 0.003 0.000 0.982 262 D CA 1.716 55.716 54.000 -0.000 0.000 0.828 262 D CB -0.489 40.301 40.800 -0.016 0.000 0.967 262 D HN 0.252 nan 8.370 nan 0.000 0.464 263 T N 1.296 115.852 114.554 0.003 0.000 2.708 263 T HA -0.116 4.235 4.350 0.001 0.000 0.266 263 T C 2.075 176.801 174.700 0.043 0.000 1.037 263 T CA 0.647 62.742 62.100 -0.009 0.000 1.146 263 T CB -0.278 68.554 68.868 -0.060 0.000 0.865 263 T HN 0.041 nan 8.240 nan 0.000 0.435 264 I N 1.059 121.686 120.570 0.095 0.000 2.179 264 I HA -0.129 4.042 4.170 0.001 0.000 0.242 264 I C 2.236 178.413 176.117 0.100 0.000 1.088 264 I CA 1.601 62.987 61.300 0.144 0.000 1.357 264 I CB -0.203 37.911 38.000 0.190 0.000 1.051 264 I HN 0.093 nan 8.210 nan 0.000 0.409 265 K N -0.061 120.386 120.400 0.078 0.000 2.032 265 K HA -0.265 4.055 4.320 0.001 0.000 0.209 265 K C 2.069 178.677 176.600 0.014 0.000 1.048 265 K CA 2.104 58.424 56.287 0.056 0.000 0.927 265 K CB -0.483 32.041 32.500 0.041 0.000 0.712 265 K HN 0.380 nan 8.250 nan 0.000 0.441 266 N N 0.811 119.506 118.700 -0.008 0.000 2.069 266 N HA -0.136 4.604 4.740 0.001 0.000 0.191 266 N C 1.663 177.112 175.510 -0.102 0.000 1.031 266 N CA 1.047 54.067 53.050 -0.051 0.000 0.852 266 N CB -0.033 38.423 38.487 -0.052 0.000 1.018 266 N HN 0.060 nan 8.380 nan 0.000 0.423 267 L N -0.567 120.611 121.223 -0.075 0.000 2.056 267 L HA -0.112 4.229 4.340 0.001 0.000 0.207 267 L C 2.196 178.995 176.870 -0.118 0.000 1.078 267 L CA 0.638 55.388 54.840 -0.151 0.000 0.749 267 L CB -0.460 41.617 42.059 0.030 0.000 0.901 267 L HN 0.103 nan 8.230 nan 0.000 0.433 268 V N 0.166 120.084 119.914 0.008 0.000 2.295 268 V HA -0.313 3.807 4.120 0.001 0.000 0.246 268 V C 2.584 178.681 176.094 0.004 0.000 1.049 268 V CA 1.964 64.295 62.300 0.051 0.000 1.024 268 V CB -0.480 31.392 31.823 0.081 0.000 0.648 268 V HN 0.420 nan 8.190 nan 0.000 0.447 269 K N 0.734 121.116 120.400 -0.031 0.000 2.032 269 K HA -0.200 4.120 4.320 0.001 0.000 0.209 269 K C 1.312 177.862 176.600 -0.085 0.000 1.048 269 K CA 1.404 57.663 56.287 -0.046 0.000 0.927 269 K CB -0.096 32.375 32.500 -0.048 0.000 0.712 269 K HN 0.402 nan 8.250 nan 0.000 0.441 270 K N -0.973 119.313 120.400 -0.190 0.000 2.219 270 K HA -0.084 4.236 4.320 0.001 0.000 0.258 270 K C -0.386 176.079 176.600 -0.225 0.000 1.008 270 K CA 0.418 56.524 56.287 -0.301 0.000 0.928 270 K CB 0.198 32.352 32.500 -0.576 0.000 0.983 270 K HN 0.358 nan 8.250 nan 0.000 0.484 271 Y N -0.826 119.456 120.300 -0.029 0.000 4.545 271 Y HA -0.356 4.194 4.550 0.001 0.000 0.306 271 Y C 1.080 176.960 175.900 -0.033 0.000 1.060 271 Y CA 0.697 58.774 58.100 -0.038 0.000 1.834 271 Y CB -1.637 36.787 38.460 -0.060 0.000 1.008 271 Y HN 0.722 nan 8.280 nan 0.000 0.436 272 S N -0.804 114.957 115.700 0.101 0.000 2.629 272 S HA 0.293 4.763 4.470 0.001 0.000 0.236 272 S C 1.164 175.774 174.600 0.016 0.000 1.010 272 S CA 0.410 58.641 58.200 0.051 0.000 0.981 272 S CB 0.743 63.960 63.200 0.028 0.000 0.919 272 S HN 0.478 nan 8.310 nan 0.000 0.514 273 Q N 0.108 119.916 119.800 0.014 0.000 2.515 273 Q HA 0.354 4.694 4.340 0.001 0.000 0.212 273 Q C 1.452 177.446 176.000 -0.011 0.000 0.970 273 Q CA 1.290 57.089 55.803 -0.007 0.000 0.941 273 Q CB -1.492 27.240 28.738 -0.009 0.000 0.998 273 Q HN 1.210 nan 8.270 nan 0.000 0.518 274 F N -0.808 119.141 119.950 -0.002 0.000 2.728 274 F HA 0.471 4.999 4.527 0.001 0.000 0.314 274 F C 0.773 176.561 175.800 -0.021 0.000 1.094 274 F CA -0.729 57.262 58.000 -0.014 0.000 1.217 274 F CB 0.319 39.317 39.000 -0.004 0.000 1.056 274 F HN 0.237 nan 8.300 nan 0.000 0.577 275 I N 1.930 122.498 120.570 -0.002 0.000 2.813 275 I HA 0.135 4.306 4.170 0.001 0.000 0.287 275 I C 1.102 177.176 176.117 -0.071 0.000 1.196 275 I CA 0.162 61.477 61.300 0.025 0.000 1.421 275 I CB -0.457 37.590 38.000 0.079 0.000 1.365 275 I HN 0.383 nan 8.210 nan 0.000 0.591 276 N N 5.911 124.492 118.700 -0.199 0.000 2.313 276 N HA 0.263 5.003 4.740 0.001 0.000 0.207 276 N C -0.188 174.768 175.510 -0.924 0.000 1.141 276 N CA 0.054 52.775 53.050 -0.549 0.000 0.830 276 N CB -0.159 37.915 38.487 -0.688 0.000 1.008 276 N HN 0.404 nan 8.380 nan 0.000 0.481 277 F N -0.640 119.283 119.950 -0.046 0.000 2.599 277 F HA 0.570 5.098 4.527 0.001 0.000 0.311 277 F C -2.271 173.479 175.800 -0.084 0.000 1.076 277 F CA -2.737 55.233 58.000 -0.050 0.000 0.937 277 F CB 2.290 41.265 39.000 -0.041 0.000 1.282 277 F HN -0.177 nan 8.300 nan 0.000 0.460 278 P HA 0.311 nan 4.420 nan 0.000 0.276 278 P C -0.832 176.322 177.300 -0.244 0.000 1.230 278 P CA 0.212 63.220 63.100 -0.154 0.000 0.776 278 P CB 1.255 32.867 31.700 -0.146 0.000 0.888 279 I N 3.647 124.000 120.570 -0.360 0.000 2.433 279 I HA 0.357 4.527 4.170 0.001 0.000 0.292 279 I C -0.306 175.587 176.117 -0.374 0.000 1.001 279 I CA -0.920 60.239 61.300 -0.235 0.000 1.119 279 I CB 1.302 39.262 38.000 -0.068 0.000 1.289 279 I HN 0.301 nan 8.210 nan 0.000 0.438 280 Y N 4.531 124.866 120.300 0.059 0.000 2.562 280 Y HA 0.666 5.216 4.550 0.001 0.000 0.343 280 Y C -0.075 176.027 175.900 0.337 0.000 1.025 280 Y CA -1.107 57.103 58.100 0.183 0.000 1.082 280 Y CB 2.123 40.675 38.460 0.153 0.000 1.264 280 Y HN 0.289 nan 8.280 nan 0.000 0.478 281 V N -1.446 118.840 119.914 0.620 0.000 2.588 281 V HA 0.386 4.506 4.120 0.001 0.000 0.304 281 V C -0.990 175.512 176.094 0.679 0.000 1.042 281 V CA -1.238 61.413 62.300 0.585 0.000 0.877 281 V CB 1.830 33.857 31.823 0.340 0.000 0.996 281 V HN 0.971 nan 8.190 nan 0.000 0.425 282 W N 5.609 127.131 121.300 0.371 0.000 2.529 282 W HA 0.558 5.218 4.660 0.001 0.000 0.319 282 W C -0.020 176.617 176.519 0.196 0.000 1.362 282 W CA 0.548 57.873 57.345 -0.032 0.000 1.348 282 W CB 1.233 30.479 29.460 -0.358 0.000 1.403 282 W HN 0.998 nan 8.180 nan 0.000 0.519 283 S N 3.317 118.928 115.700 -0.147 0.000 2.704 283 S HA 0.721 5.191 4.470 0.001 0.000 0.296 283 S C -0.522 173.622 174.600 -0.759 0.000 1.138 283 S CA -0.880 57.166 58.200 -0.257 0.000 0.875 283 S CB 1.748 64.878 63.200 -0.116 0.000 1.151 283 S HN 0.424 nan 8.310 nan 0.000 0.500 284 S N -1.003 114.154 115.700 -0.904 0.000 2.566 284 S HA 0.829 5.300 4.470 0.001 0.000 0.298 284 S C 0.470 174.709 174.600 -0.601 0.000 1.083 284 S CA -0.308 57.202 58.200 -1.151 0.000 0.978 284 S CB 1.460 63.538 63.200 -1.869 0.000 1.073 284 S HN 1.187 nan 8.310 nan 0.000 0.491 285 K N 0.928 121.046 120.400 -0.471 0.000 2.108 285 K HA 0.447 4.767 4.320 0.001 0.000 0.204 285 K C 0.998 177.452 176.600 -0.243 0.000 1.036 285 K CA 1.276 57.392 56.287 -0.285 0.000 0.965 285 K CB -1.725 30.652 32.500 -0.206 0.000 0.804 285 K HN 1.082 nan 8.250 nan 0.000 0.454 329 T N 1.795 116.336 114.554 -0.022 0.000 2.812 329 T HA 0.431 4.782 4.350 0.001 0.000 0.282 329 T C -0.500 174.166 174.700 -0.056 0.000 0.990 329 T CA -0.649 61.404 62.100 -0.079 0.000 0.960 329 T CB 1.582 70.422 68.868 -0.046 0.000 0.948 329 T HN 0.178 nan 8.240 nan 0.000 0.438 330 V N 3.470 123.291 119.914 -0.155 0.000 2.384 330 V HA 0.452 4.572 4.120 0.001 0.000 0.287 330 V C -0.666 175.281 176.094 -0.245 0.000 1.020 330 V CA -1.069 61.161 62.300 -0.117 0.000 0.850 330 V CB 1.448 33.207 31.823 -0.107 0.000 0.987 330 V HN 0.776 nan 8.190 nan 0.000 0.436 331 W N 3.182 124.266 121.300 -0.361 0.000 2.478 331 W HA 0.654 5.315 4.660 0.001 0.000 0.318 331 W C -0.500 175.448 176.519 -0.952 0.000 1.062 331 W CA 0.086 56.992 57.345 -0.733 0.000 1.210 331 W CB 2.037 30.991 29.460 -0.843 0.000 1.325 331 W HN 0.640 nan 8.180 nan 0.000 0.496 332 D N 1.369 121.268 120.400 -0.836 0.000 2.692 332 D HA 0.220 4.860 4.640 0.001 0.000 0.290 332 D C -1.609 174.503 176.300 -0.313 0.000 1.281 332 D CA -0.524 53.122 54.000 -0.591 0.000 0.804 332 D CB 0.845 41.554 40.800 -0.151 0.000 1.331 332 D HN 0.206 nan 8.370 nan 0.000 0.432 333 W N 1.535 122.958 121.300 0.204 0.000 2.368 333 W HA 0.264 4.925 4.660 0.001 0.000 0.316 333 W C 0.805 177.468 176.519 0.239 0.000 1.375 333 W CA -0.235 57.276 57.345 0.277 0.000 1.261 333 W CB 0.427 29.928 29.460 0.067 0.000 1.298 333 W HN 0.119 nan 8.180 nan 0.000 0.539 334 E N 4.065 124.595 120.200 0.550 0.000 2.113 334 E HA 0.183 4.534 4.350 0.001 0.000 0.273 334 E C -0.935 175.915 176.600 0.418 0.000 0.924 334 E CA -1.118 55.506 56.400 0.373 0.000 0.764 334 E CB 0.896 30.710 29.700 0.189 0.000 1.104 334 E HN 0.375 nan 8.360 nan 0.000 0.406 335 L N 5.188 126.623 121.223 0.354 0.000 2.499 335 L HA 0.012 4.352 4.340 0.001 0.000 0.273 335 L C 0.435 177.298 176.870 -0.012 0.000 1.195 335 L CA 0.606 55.459 54.840 0.023 0.000 0.882 335 L CB 0.576 42.647 42.059 0.020 0.000 1.133 335 L HN 0.773 nan 8.230 nan 0.000 0.483 336 M N 2.792 122.342 119.600 -0.084 0.000 2.308 336 M HA 0.249 4.730 4.480 0.001 0.000 0.269 336 M C 0.354 176.619 176.300 -0.059 0.000 1.040 336 M CA -0.062 55.218 55.300 -0.033 0.000 1.024 336 M CB -1.114 31.485 32.600 -0.001 0.000 1.465 336 M HN 0.859 nan 8.290 nan 0.000 0.517 337 N N 0.000 118.634 118.700 -0.109 0.000 1.763 337 N HA 0.000 4.740 4.740 0.001 0.000 0.220 337 N CA 0.000 52.992 53.050 -0.097 0.000 0.885 337 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667