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 2qx2_1_A DATA FIRST_RESID 68 DATA SEQUENCE LLQDNXANSY NGGDFEDGLL NLSKEVFPTD KYLYQDGQFL DKKTINAYLN DATA SEQUENCE PKYTKREIDK XSEKDKKDKK ANENLGLNPS HEGETNPEKI AEKSPAYLSN DATA SEQUENCE ILEQDFYGXX XXXXKNIKGX TIGLAXNSVY YYKKEKDGPT FSKKLDDSEV DATA SEQUENCE KKQGKQXASE ILSRLRENDD LKDIPIHFAI YKQSSEDSIT PGEFITQATA DATA SEQUENCE EKSQTKLXEW HNINEKSALL PSSTAADYDE NLNNNFKQFN DNLQXXXXXX DATA SEQUENCE XQAVGKVKFV DKKPQRLVVD LPIDYYGQAE TIGITQYVTE QANKYFDKID DATA SEQUENCE NYEIRIKDGN QPRALISKTK DDKEPQVHIY SN 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 68 L HA 0.000 nan 4.340 nan 0.000 0.249 68 L C 0.000 176.874 176.870 0.007 0.000 1.165 68 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 68 L CB 0.000 42.060 42.059 0.002 0.000 0.961 69 L N 0.896 122.120 121.223 0.003 0.000 2.131 69 L HA -0.156 4.183 4.340 -0.000 0.000 0.210 69 L C 2.821 179.702 176.870 0.019 0.000 1.092 69 L CA 2.380 57.231 54.840 0.018 0.000 0.759 69 L CB -0.287 41.778 42.059 0.011 0.000 0.903 69 L HN 0.705 nan 8.230 nan 0.000 0.435 70 Q N -0.698 119.097 119.800 -0.009 0.000 2.297 70 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 70 Q C -0.089 175.912 176.000 0.001 0.000 0.962 70 Q CA 0.465 56.258 55.803 -0.017 0.000 0.879 70 Q CB -0.354 28.355 28.738 -0.048 0.000 0.947 70 Q HN 0.305 nan 8.270 nan 0.000 0.462 71 D N 2.730 123.137 120.400 0.011 0.000 2.487 71 D HA 0.071 4.711 4.640 -0.000 0.000 0.243 71 D C -0.276 176.044 176.300 0.033 0.000 1.154 71 D CA 0.568 54.580 54.000 0.020 0.000 0.876 71 D CB 0.125 40.940 40.800 0.023 0.000 1.161 71 D HN 0.305 nan 8.370 nan 0.000 0.478 75 N N -1.189 117.525 118.700 0.023 0.000 3.179 75 N HA 0.307 5.047 4.740 -0.000 0.000 0.250 75 N C 0.530 176.020 175.510 -0.033 0.000 1.507 75 N CA 0.421 53.457 53.050 -0.024 0.000 0.883 75 N CB 0.181 38.663 38.487 -0.008 0.000 1.435 75 N HN 0.356 nan 8.380 nan 0.000 0.532 76 S N -1.395 114.215 115.700 -0.149 0.000 2.382 76 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 76 S C 1.325 175.881 174.600 -0.073 0.000 1.027 76 S CA 0.869 58.980 58.200 -0.149 0.000 0.991 76 S CB -0.952 62.094 63.200 -0.256 0.000 0.823 76 S HN 0.507 nan 8.310 nan 0.000 0.469 77 Y N 2.951 123.277 120.300 0.044 0.000 2.097 77 Y HA -0.085 4.464 4.550 -0.000 0.000 0.282 77 Y C 2.804 178.758 175.900 0.091 0.000 1.152 77 Y CA 0.953 59.089 58.100 0.059 0.000 1.136 77 Y CB -1.118 37.374 38.460 0.053 0.000 0.975 77 Y HN 0.307 nan 8.280 nan 0.000 0.498 78 N N -0.231 118.631 118.700 0.271 0.000 2.120 78 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 78 N C 2.195 177.810 175.510 0.174 0.000 1.024 78 N CA 1.368 54.575 53.050 0.261 0.000 0.852 78 N CB -0.753 37.882 38.487 0.246 0.000 1.003 78 N HN 0.486 nan 8.380 nan 0.000 0.424 79 G N 0.547 109.425 108.800 0.129 0.000 2.446 79 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 79 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 79 G C 1.565 176.543 174.900 0.129 0.000 1.168 79 G CA 1.244 46.424 45.100 0.132 0.000 0.771 79 G HN 0.421 nan 8.290 nan 0.000 0.551 80 G N 0.358 109.219 108.800 0.101 0.000 2.402 80 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 80 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 80 G C 1.493 176.444 174.900 0.084 0.000 1.162 80 G CA 1.333 46.483 45.100 0.083 0.000 0.777 80 G HN 0.468 nan 8.290 nan 0.000 0.539 81 D N -0.668 119.805 120.400 0.122 0.000 2.144 81 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 81 D C 1.999 178.326 176.300 0.045 0.000 0.978 81 D CA 0.475 54.556 54.000 0.135 0.000 0.833 81 D CB -0.230 40.709 40.800 0.233 0.000 0.961 81 D HN 0.156 nan 8.370 nan 0.000 0.470 82 F N 1.667 121.374 119.950 -0.405 0.000 2.095 82 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 82 F C 2.110 177.817 175.800 -0.155 0.000 1.104 82 F CA 1.961 59.464 58.000 -0.829 0.000 1.232 82 F CB -0.718 37.763 39.000 -0.865 0.000 0.987 82 F HN 0.019 nan 8.300 nan 0.000 0.475 83 E N -0.240 119.774 120.200 -0.310 0.000 2.047 83 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 83 E C 1.867 178.389 176.600 -0.130 0.000 0.987 83 E CA 1.616 57.818 56.400 -0.330 0.000 0.799 83 E CB -0.251 29.359 29.700 -0.151 0.000 0.752 83 E HN 0.384 nan 8.360 nan 0.000 0.449 84 D N -0.305 120.081 120.400 -0.023 0.000 2.144 84 D HA -0.098 4.541 4.640 -0.000 0.000 0.200 84 D C 1.827 178.160 176.300 0.055 0.000 0.978 84 D CA 1.266 55.282 54.000 0.028 0.000 0.833 84 D CB -0.562 40.270 40.800 0.052 0.000 0.961 84 D HN 0.372 nan 8.370 nan 0.000 0.470 85 G N 0.782 109.668 108.800 0.143 0.000 2.402 85 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.216 85 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.216 85 G C 1.620 176.494 174.900 -0.044 0.000 1.162 85 G CA 0.353 45.601 45.100 0.247 0.000 0.777 85 G HN 0.216 nan 8.290 nan 0.000 0.539 86 L N 0.014 121.221 121.223 -0.026 0.000 2.046 86 L HA 0.100 4.440 4.340 -0.000 0.000 0.208 86 L C 2.574 179.385 176.870 -0.099 0.000 1.077 86 L CA 1.282 56.010 54.840 -0.186 0.000 0.747 86 L CB -0.535 41.413 42.059 -0.185 0.000 0.896 86 L HN 0.183 nan 8.230 nan 0.000 0.432 87 L N 0.075 121.281 121.223 -0.028 0.000 2.079 87 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 87 L C 2.373 179.280 176.870 0.062 0.000 1.081 87 L CA 2.048 56.932 54.840 0.073 0.000 0.752 87 L CB -1.008 41.107 42.059 0.094 0.000 0.896 87 L HN 0.567 nan 8.230 nan 0.000 0.433 88 N N -0.512 118.186 118.700 -0.002 0.000 2.120 88 N HA -0.196 4.543 4.740 -0.000 0.000 0.188 88 N C 1.925 177.393 175.510 -0.070 0.000 1.024 88 N CA 1.553 54.590 53.050 -0.022 0.000 0.852 88 N CB -0.044 38.431 38.487 -0.019 0.000 1.003 88 N HN 0.446 nan 8.380 nan 0.000 0.424 89 L N 0.449 121.592 121.223 -0.134 0.000 2.056 89 L HA -0.073 4.266 4.340 -0.000 0.000 0.207 89 L C 2.591 179.351 176.870 -0.183 0.000 1.078 89 L CA 0.746 55.484 54.840 -0.170 0.000 0.749 89 L CB -0.444 41.504 42.059 -0.185 0.000 0.901 89 L HN 0.114 nan 8.230 nan 0.000 0.433 90 S N -0.133 115.520 115.700 -0.079 0.000 2.382 90 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 90 S C 1.898 176.451 174.600 -0.078 0.000 1.027 90 S CA 1.218 59.370 58.200 -0.081 0.000 0.991 90 S CB -0.142 63.110 63.200 0.087 0.000 0.823 90 S HN 0.355 nan 8.310 nan 0.000 0.469 91 K N 0.873 121.302 120.400 0.048 0.000 2.209 91 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 91 K C 1.988 178.548 176.600 -0.066 0.000 1.048 91 K CA 1.109 57.428 56.287 0.054 0.000 0.940 91 K CB -0.097 32.424 32.500 0.035 0.000 0.729 91 K HN 0.497 nan 8.250 nan 0.000 0.451 92 E N 0.143 120.253 120.200 -0.150 0.000 2.051 92 E HA -0.105 4.245 4.350 -0.000 0.000 0.189 92 E C 2.020 178.421 176.600 -0.332 0.000 0.979 92 E CA 0.974 57.248 56.400 -0.210 0.000 0.803 92 E CB 0.166 29.733 29.700 -0.220 0.000 0.761 92 E HN 0.010 nan 8.360 nan 0.000 0.451 93 V N 0.311 119.906 119.914 -0.531 0.000 2.446 93 V HA -0.089 4.030 4.120 -0.000 0.000 0.244 93 V C 0.442 175.906 176.094 -1.050 0.000 1.039 93 V CA 1.102 62.873 62.300 -0.881 0.000 1.045 93 V CB -0.110 30.945 31.823 -1.280 0.000 0.681 93 V HN 0.113 nan 8.190 nan 0.000 0.459 94 F N 0.871 120.472 119.950 -0.581 0.000 2.449 94 F HA 0.496 5.023 4.527 -0.000 0.000 0.344 94 F C -2.632 173.041 175.800 -0.212 0.000 1.180 94 F CA -3.172 54.338 58.000 -0.817 0.000 1.209 94 F CB 0.237 38.154 39.000 -1.804 0.000 1.440 94 F HN 0.031 nan 8.300 nan 0.000 0.526 95 P HA 0.048 nan 4.420 nan 0.000 0.269 95 P C 1.195 178.649 177.300 0.257 0.000 1.209 95 P CA 0.178 63.374 63.100 0.160 0.000 0.776 95 P CB 0.759 32.510 31.700 0.085 0.000 0.876 96 T N -2.060 112.541 114.554 0.079 0.000 2.881 96 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 96 T C 1.004 175.722 174.700 0.030 0.000 1.068 96 T CA 1.357 63.437 62.100 -0.032 0.000 1.131 96 T CB -0.812 67.899 68.868 -0.262 0.000 0.871 96 T HN 0.241 nan 8.240 nan 0.000 0.479 97 D N 1.317 121.733 120.400 0.026 0.000 2.310 97 D HA 0.040 4.680 4.640 -0.000 0.000 0.212 97 D C 1.945 178.249 176.300 0.007 0.000 0.965 97 D CA 0.879 54.883 54.000 0.008 0.000 0.879 97 D CB 0.017 40.814 40.800 -0.005 0.000 0.921 97 D HN 0.555 nan 8.370 nan 0.000 0.510 98 K N -1.388 119.035 120.400 0.039 0.000 2.424 98 K HA 0.093 4.413 4.320 -0.000 0.000 0.198 98 K C -0.180 176.277 176.600 -0.238 0.000 1.190 98 K CA 0.092 56.312 56.287 -0.110 0.000 0.935 98 K CB 1.104 33.523 32.500 -0.135 0.000 1.087 98 K HN 0.041 nan 8.250 nan 0.000 0.524 99 Y N 0.837 121.237 120.300 0.166 0.000 2.446 99 Y HA 0.372 4.921 4.550 -0.000 0.000 0.345 99 Y C -0.308 175.811 175.900 0.364 0.000 0.984 99 Y CA -1.006 57.250 58.100 0.260 0.000 1.058 99 Y CB 1.390 40.021 38.460 0.286 0.000 1.220 99 Y HN -0.204 nan 8.280 nan 0.000 0.455 100 L N 3.987 125.505 121.223 0.491 0.000 2.290 100 L HA 0.271 4.611 4.340 -0.000 0.000 0.284 100 L C -0.958 176.269 176.870 0.595 0.000 1.078 100 L CA -0.642 54.461 54.840 0.439 0.000 0.815 100 L CB 0.227 42.443 42.059 0.262 0.000 1.162 100 L HN 0.529 nan 8.230 nan 0.000 0.435 101 Y N 2.828 123.283 120.300 0.258 0.000 2.316 101 Y HA 0.381 4.931 4.550 -0.000 0.000 0.331 101 Y C 0.293 176.227 175.900 0.057 0.000 1.083 101 Y CA -0.528 57.700 58.100 0.214 0.000 1.206 101 Y CB 1.103 39.694 38.460 0.218 0.000 1.195 101 Y HN 0.517 nan 8.280 nan 0.000 0.497 102 Q N 1.422 121.213 119.800 -0.015 0.000 2.421 102 Q HA 0.277 4.617 4.340 -0.000 0.000 0.280 102 Q C -1.414 174.505 176.000 -0.135 0.000 1.085 102 Q CA -1.242 54.542 55.803 -0.032 0.000 0.807 102 Q CB 2.432 31.187 28.738 0.029 0.000 1.405 102 Q HN 0.556 nan 8.270 nan 0.000 0.419 103 D N 0.720 121.076 120.400 -0.074 0.000 2.382 103 D HA 0.161 4.801 4.640 -0.000 0.000 0.240 103 D C 0.110 176.354 176.300 -0.092 0.000 1.146 103 D CA 0.379 54.328 54.000 -0.085 0.000 0.897 103 D CB 0.692 41.463 40.800 -0.050 0.000 1.197 103 D HN 0.633 nan 8.370 nan 0.000 0.432 104 G N 0.964 109.706 108.800 -0.097 0.000 2.340 104 G HA2 0.077 4.037 3.960 -0.000 0.000 0.245 104 G HA3 0.077 4.037 3.960 -0.000 0.000 0.245 104 G C 0.504 175.384 174.900 -0.033 0.000 1.294 104 G CA -0.224 44.839 45.100 -0.061 0.000 0.896 104 G HN 0.278 nan 8.290 nan 0.000 0.522 105 Q N 1.940 121.737 119.800 -0.005 0.000 2.280 105 Q HA 0.132 4.472 4.340 -0.000 0.000 0.244 105 Q C 1.648 177.525 176.000 -0.204 0.000 0.847 105 Q CA 0.154 55.879 55.803 -0.129 0.000 0.945 105 Q CB 0.383 28.982 28.738 -0.231 0.000 1.115 105 Q HN 0.712 nan 8.270 nan 0.000 0.513 106 F N 0.533 120.453 119.950 -0.050 0.000 2.416 106 F HA 0.103 4.630 4.527 -0.000 0.000 0.296 106 F C 0.952 176.726 175.800 -0.043 0.000 1.099 106 F CA 0.545 58.524 58.000 -0.036 0.000 1.427 106 F CB 0.473 39.453 39.000 -0.035 0.000 1.079 106 F HN -0.116 nan 8.300 nan 0.000 0.536 107 L N 2.012 123.284 121.223 0.082 0.000 2.272 107 L HA 0.245 4.585 4.340 -0.000 0.000 0.284 107 L C -0.476 176.353 176.870 -0.068 0.000 1.045 107 L CA -0.994 53.826 54.840 -0.033 0.000 0.842 107 L CB 0.113 42.130 42.059 -0.069 0.000 1.224 107 L HN 0.052 nan 8.230 nan 0.000 0.430 108 D N 1.923 122.276 120.400 -0.079 0.000 2.398 108 D HA 0.040 4.680 4.640 -0.000 0.000 0.247 108 D C 0.999 177.254 176.300 -0.076 0.000 1.227 108 D CA -0.641 53.316 54.000 -0.072 0.000 0.980 108 D CB 0.843 41.605 40.800 -0.064 0.000 1.106 108 D HN 0.462 nan 8.370 nan 0.000 0.493 109 K N -0.060 120.309 120.400 -0.052 0.000 2.148 109 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 109 K C 1.751 178.328 176.600 -0.038 0.000 1.050 109 K CA 0.796 57.059 56.287 -0.039 0.000 0.942 109 K CB -0.120 32.369 32.500 -0.019 0.000 0.724 109 K HN 0.338 nan 8.250 nan 0.000 0.446 110 K N 1.073 121.453 120.400 -0.034 0.000 2.097 110 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 110 K C 1.719 178.298 176.600 -0.036 0.000 1.050 110 K CA 1.714 57.990 56.287 -0.018 0.000 0.938 110 K CB -0.041 32.455 32.500 -0.007 0.000 0.718 110 K HN 0.165 nan 8.250 nan 0.000 0.442 111 T N 1.415 115.914 114.554 -0.092 0.000 2.737 111 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 111 T C 1.821 176.303 174.700 -0.364 0.000 1.038 111 T CA 1.337 63.322 62.100 -0.191 0.000 1.144 111 T CB -0.134 68.593 68.868 -0.236 0.000 0.866 111 T HN 0.161 nan 8.240 nan 0.000 0.434 112 I N 1.684 122.067 120.570 -0.311 0.000 2.151 112 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 112 I C 2.616 178.706 176.117 -0.045 0.000 1.080 112 I CA 1.121 62.285 61.300 -0.227 0.000 1.339 112 I CB -0.402 37.540 38.000 -0.097 0.000 1.039 112 I HN 0.179 nan 8.210 nan 0.000 0.409 113 N N 0.973 119.666 118.700 -0.011 0.000 2.149 113 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 113 N C 1.750 177.313 175.510 0.087 0.000 1.019 113 N CA 1.701 54.778 53.050 0.046 0.000 0.857 113 N CB -0.166 38.345 38.487 0.041 0.000 0.997 113 N HN 0.388 nan 8.380 nan 0.000 0.426 114 A N -0.697 122.181 122.820 0.096 0.000 1.930 114 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 114 A C 1.789 179.521 177.584 0.246 0.000 1.175 114 A CA 0.951 53.087 52.037 0.165 0.000 0.627 114 A CB -0.848 18.259 19.000 0.178 0.000 0.815 114 A HN 0.353 nan 8.150 nan 0.000 0.443 115 Y N 0.010 120.330 120.300 0.033 0.000 2.352 115 Y HA -0.015 4.535 4.550 -0.000 0.000 0.292 115 Y C 2.003 177.910 175.900 0.011 0.000 1.136 115 Y CA 0.431 58.545 58.100 0.024 0.000 1.227 115 Y CB -0.612 37.878 38.460 0.050 0.000 0.991 115 Y HN 0.209 nan 8.280 nan 0.000 0.545 116 L N -0.480 120.854 121.223 0.185 0.000 2.395 116 L HA -0.071 4.269 4.340 -0.000 0.000 0.218 116 L C 0.574 177.481 176.870 0.061 0.000 1.130 116 L CA 0.065 54.973 54.840 0.114 0.000 0.826 116 L CB -0.461 41.662 42.059 0.107 0.000 0.941 116 L HN 0.055 nan 8.230 nan 0.000 0.451 117 N N 0.928 119.648 118.700 0.034 0.000 2.381 117 N HA 0.103 4.843 4.740 -0.000 0.000 0.241 117 N C -2.248 173.137 175.510 -0.208 0.000 1.279 117 N CA -1.208 51.807 53.050 -0.059 0.000 0.896 117 N CB -0.010 38.430 38.487 -0.078 0.000 1.118 117 N HN -0.078 nan 8.380 nan 0.000 0.438 118 P HA 0.055 nan 4.420 nan 0.000 0.272 118 P C -0.263 176.616 177.300 -0.701 0.000 1.223 118 P CA -0.130 62.672 63.100 -0.497 0.000 0.784 118 P CB 0.764 32.023 31.700 -0.736 0.000 0.923 119 K N 1.723 121.843 120.400 -0.467 0.000 2.401 119 K HA 0.103 4.423 4.320 -0.000 0.000 0.278 119 K C -0.580 175.779 176.600 -0.402 0.000 1.018 119 K CA 0.057 56.102 56.287 -0.402 0.000 0.981 119 K CB -0.022 32.354 32.500 -0.207 0.000 0.933 119 K HN 0.306 nan 8.250 nan 0.000 0.477 120 Y N 1.321 121.588 120.300 -0.055 0.000 2.361 120 Y HA 0.136 4.686 4.550 -0.000 0.000 0.332 120 Y C 0.940 176.824 175.900 -0.028 0.000 1.101 120 Y CA -0.854 57.221 58.100 -0.042 0.000 1.137 120 Y CB 1.444 39.892 38.460 -0.021 0.000 1.207 120 Y HN 0.653 nan 8.280 nan 0.000 0.463 121 T N -1.017 113.633 114.554 0.159 0.000 2.788 121 T HA 0.133 4.483 4.350 -0.000 0.000 0.287 121 T C 1.325 176.069 174.700 0.075 0.000 1.007 121 T CA -0.796 61.354 62.100 0.084 0.000 1.005 121 T CB 1.022 69.927 68.868 0.062 0.000 1.012 121 T HN 0.695 nan 8.240 nan 0.000 0.530 122 K N 0.566 120.992 120.400 0.044 0.000 2.032 122 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 122 K C 2.354 178.965 176.600 0.020 0.000 1.048 122 K CA 1.478 57.783 56.287 0.030 0.000 0.927 122 K CB -0.323 32.188 32.500 0.020 0.000 0.712 122 K HN 0.646 nan 8.250 nan 0.000 0.441 123 R N 0.648 121.160 120.500 0.020 0.000 2.096 123 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 123 R C 2.365 178.667 176.300 0.003 0.000 1.127 123 R CA 1.841 57.947 56.100 0.011 0.000 0.968 123 R CB -0.084 30.225 30.300 0.015 0.000 0.861 123 R HN 0.377 nan 8.270 nan 0.000 0.440 124 E N 0.118 120.328 120.200 0.016 0.000 2.077 124 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 124 E C 1.867 178.411 176.600 -0.094 0.000 0.989 124 E CA 1.269 57.661 56.400 -0.013 0.000 0.800 124 E CB -0.048 29.687 29.700 0.057 0.000 0.746 124 E HN 0.339 nan 8.360 nan 0.000 0.452 125 I N 1.252 121.781 120.570 -0.068 0.000 2.252 125 I HA -0.235 3.934 4.170 -0.000 0.000 0.245 125 I C 1.751 177.832 176.117 -0.061 0.000 1.102 125 I CA 0.770 62.014 61.300 -0.093 0.000 1.385 125 I CB -0.248 37.732 38.000 -0.033 0.000 1.064 125 I HN 0.008 nan 8.210 nan 0.000 0.414 126 D N 1.708 122.089 120.400 -0.032 0.000 2.170 126 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 126 D C 1.143 177.425 176.300 -0.030 0.000 1.004 126 D CA 1.360 55.346 54.000 -0.023 0.000 0.860 126 D CB -0.205 40.588 40.800 -0.011 0.000 0.931 126 D HN 0.524 nan 8.370 nan 0.000 0.448 130 E N 1.698 121.888 120.200 -0.016 0.000 2.097 130 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 130 E C 1.680 178.276 176.600 -0.007 0.000 1.000 130 E CA 1.741 58.134 56.400 -0.011 0.000 0.804 130 E CB -0.320 29.377 29.700 -0.006 0.000 0.740 130 E HN 0.741 nan 8.360 nan 0.000 0.454 131 K N 0.608 121.004 120.400 -0.006 0.000 2.032 131 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 131 K C 1.634 178.234 176.600 -0.001 0.000 1.048 131 K CA 1.783 58.070 56.287 -0.001 0.000 0.927 131 K CB 0.026 32.526 32.500 0.000 0.000 0.712 131 K HN -0.057 nan 8.250 nan 0.000 0.441 132 D N 0.509 120.904 120.400 -0.009 0.000 2.117 132 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 132 D C 1.767 178.058 176.300 -0.015 0.000 0.987 132 D CA 1.113 55.105 54.000 -0.013 0.000 0.829 132 D CB 0.008 40.788 40.800 -0.033 0.000 0.961 132 D HN 0.233 nan 8.370 nan 0.000 0.460 133 K N 0.397 120.781 120.400 -0.025 0.000 2.063 133 K HA -0.176 4.143 4.320 -0.000 0.000 0.208 133 K C 2.071 178.678 176.600 0.013 0.000 1.048 133 K CA 1.108 57.385 56.287 -0.016 0.000 0.928 133 K CB 0.010 32.500 32.500 -0.017 0.000 0.713 133 K HN -0.066 nan 8.250 nan 0.000 0.442 134 K N 1.058 121.465 120.400 0.012 0.000 2.002 134 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 134 K C 1.667 178.284 176.600 0.029 0.000 1.048 134 K CA 1.812 58.111 56.287 0.020 0.000 0.930 134 K CB -0.159 32.349 32.500 0.013 0.000 0.714 134 K HN 0.069 nan 8.250 nan 0.000 0.438 135 D N 0.305 120.721 120.400 0.027 0.000 2.149 135 D HA -0.141 4.498 4.640 -0.000 0.000 0.198 135 D C 1.235 177.567 176.300 0.053 0.000 0.990 135 D CA 1.278 55.299 54.000 0.034 0.000 0.839 135 D CB 0.004 40.823 40.800 0.031 0.000 0.948 135 D HN 0.200 nan 8.370 nan 0.000 0.460 136 K N 0.248 120.688 120.400 0.066 0.000 2.444 136 K HA 0.079 4.399 4.320 -0.000 0.000 0.193 136 K C 0.048 176.724 176.600 0.127 0.000 1.024 136 K CA -0.052 56.303 56.287 0.113 0.000 1.077 136 K CB 0.357 32.944 32.500 0.145 0.000 0.833 136 K HN 0.026 nan 8.250 nan 0.000 0.517 137 K N -0.574 119.881 120.400 0.091 0.000 3.077 137 K HA -0.257 4.062 4.320 -0.000 0.000 0.264 137 K C 0.797 177.462 176.600 0.109 0.000 1.008 137 K CA 0.225 56.567 56.287 0.091 0.000 0.740 137 K CB -1.635 30.925 32.500 0.101 0.000 1.273 137 K HN 0.328 nan 8.250 nan 0.000 0.477 138 A N 1.710 124.590 122.820 0.100 0.000 1.940 138 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 138 A C 2.012 179.655 177.584 0.099 0.000 1.176 138 A CA 1.901 54.009 52.037 0.120 0.000 0.631 138 A CB -0.416 18.603 19.000 0.032 0.000 0.814 138 A HN 0.711 nan 8.150 nan 0.000 0.446 139 N N 0.562 119.300 118.700 0.064 0.000 2.149 139 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 139 N C 1.205 176.751 175.510 0.059 0.000 1.019 139 N CA 1.897 54.979 53.050 0.052 0.000 0.857 139 N CB -0.743 37.766 38.487 0.038 0.000 0.997 139 N HN 0.699 nan 8.380 nan 0.000 0.426 140 E N -0.401 119.841 120.200 0.071 0.000 2.299 140 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 140 E C -0.186 176.454 176.600 0.065 0.000 0.998 140 E CA -0.187 56.254 56.400 0.068 0.000 0.851 140 E CB -0.229 29.520 29.700 0.082 0.000 0.795 140 E HN 0.259 nan 8.360 nan 0.000 0.492 141 N N 0.696 119.451 118.700 0.091 0.000 2.667 141 N HA -0.200 4.540 4.740 -0.000 0.000 0.263 141 N C -0.160 175.358 175.510 0.013 0.000 1.038 141 N CA 0.265 53.365 53.050 0.083 0.000 0.749 141 N CB -1.027 37.502 38.487 0.071 0.000 0.892 141 N HN 0.207 nan 8.380 nan 0.000 0.546 142 L N -0.753 120.489 121.223 0.032 0.000 2.592 142 L HA 0.245 4.585 4.340 -0.000 0.000 0.227 142 L C 1.727 178.550 176.870 -0.078 0.000 1.127 142 L CA 0.309 55.142 54.840 -0.011 0.000 0.884 142 L CB -0.047 42.105 42.059 0.155 0.000 1.065 142 L HN 0.424 nan 8.230 nan 0.000 0.457 143 G N 0.178 108.919 108.800 -0.099 0.000 2.305 143 G HA2 0.175 4.134 3.960 -0.000 0.000 0.243 143 G HA3 0.175 4.134 3.960 -0.000 0.000 0.243 143 G C 0.692 175.498 174.900 -0.156 0.000 1.288 143 G CA -0.226 44.785 45.100 -0.149 0.000 0.901 143 G HN 0.194 nan 8.290 nan 0.000 0.516 144 L N 2.100 123.261 121.223 -0.104 0.000 2.513 144 L HA 0.142 4.482 4.340 -0.000 0.000 0.222 144 L C 1.098 177.920 176.870 -0.079 0.000 1.096 144 L CA -0.259 54.521 54.840 -0.100 0.000 0.857 144 L CB -0.183 41.838 42.059 -0.063 0.000 1.026 144 L HN 0.388 nan 8.230 nan 0.000 0.469 145 N N 0.805 119.461 118.700 -0.074 0.000 2.467 145 N HA 0.179 4.919 4.740 -0.000 0.000 0.262 145 N C -2.337 173.110 175.510 -0.105 0.000 1.234 145 N CA -1.276 51.745 53.050 -0.049 0.000 0.952 145 N CB 0.506 38.980 38.487 -0.021 0.000 1.158 145 N HN -0.199 nan 8.380 nan 0.000 0.463 146 P HA -0.041 nan 4.420 nan 0.000 0.264 146 P C -0.115 177.089 177.300 -0.159 0.000 1.183 146 P CA 0.227 63.285 63.100 -0.069 0.000 0.763 146 P CB 0.405 32.116 31.700 0.017 0.000 0.807 147 S N 2.365 117.974 115.700 -0.152 0.000 2.558 147 S HA -0.051 4.419 4.470 -0.000 0.000 0.288 147 S C 1.120 175.677 174.600 -0.072 0.000 1.318 147 S CA -0.061 58.035 58.200 -0.174 0.000 1.056 147 S CB -0.046 63.100 63.200 -0.089 0.000 0.853 147 S HN 0.391 nan 8.310 nan 0.000 0.505 148 H N 2.649 121.712 119.070 -0.011 0.000 2.547 148 H HA 0.140 4.696 4.556 -0.000 0.000 0.272 148 H C 0.662 175.989 175.328 -0.001 0.000 0.989 148 H CA 0.809 56.852 56.048 -0.008 0.000 1.214 148 H CB -0.038 29.736 29.762 0.020 0.000 1.389 148 H HN 0.710 nan 8.280 nan 0.000 0.577 149 E N -0.442 119.820 120.200 0.103 0.000 2.389 149 E HA -0.213 4.136 4.350 -0.000 0.000 0.243 149 E C 1.314 177.953 176.600 0.064 0.000 1.154 149 E CA 0.919 57.355 56.400 0.060 0.000 0.723 149 E CB -2.004 27.717 29.700 0.034 0.000 1.261 149 E HN 0.785 nan 8.360 nan 0.000 0.390 150 G N -0.296 108.557 108.800 0.089 0.000 2.267 150 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.257 150 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.257 150 G C 0.214 175.147 174.900 0.055 0.000 0.998 150 G CA 0.659 45.799 45.100 0.066 0.000 0.620 150 G HN 0.396 nan 8.290 nan 0.000 0.529 151 E N 1.313 121.546 120.200 0.054 0.000 2.384 151 E HA 0.502 4.852 4.350 -0.000 0.000 0.266 151 E C 1.527 178.121 176.600 -0.010 0.000 1.012 151 E CA 1.025 57.430 56.400 0.007 0.000 0.901 151 E CB 0.704 30.390 29.700 -0.022 0.000 0.967 151 E HN 0.585 nan 8.360 nan 0.000 0.435 152 T N 0.688 115.226 114.554 -0.027 0.000 2.975 152 T HA 0.144 4.494 4.350 -0.000 0.000 0.261 152 T C 0.543 175.213 174.700 -0.049 0.000 0.984 152 T CA -0.463 61.620 62.100 -0.029 0.000 0.911 152 T CB -0.111 68.759 68.868 0.003 0.000 1.127 152 T HN 0.355 nan 8.240 nan 0.000 0.514 153 N N 3.380 122.045 118.700 -0.058 0.000 2.438 153 N HA 0.122 4.861 4.740 -0.000 0.000 0.267 153 N C -1.846 173.605 175.510 -0.097 0.000 1.222 153 N CA -1.366 51.647 53.050 -0.061 0.000 0.930 153 N CB 1.625 40.076 38.487 -0.060 0.000 1.083 153 N HN 0.032 nan 8.380 nan 0.000 0.476 154 P HA -0.149 nan 4.420 nan 0.000 0.216 154 P C 0.987 178.134 177.300 -0.255 0.000 1.153 154 P CA 1.213 64.271 63.100 -0.070 0.000 0.858 154 P CB 0.331 32.092 31.700 0.101 0.000 0.789 155 E N -0.158 119.935 120.200 -0.179 0.000 2.072 155 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 155 E C 1.815 178.254 176.600 -0.267 0.000 0.985 155 E CA 1.092 57.330 56.400 -0.271 0.000 0.801 155 E CB -0.105 29.549 29.700 -0.077 0.000 0.750 155 E HN 0.207 nan 8.360 nan 0.000 0.452 156 K N 0.285 120.577 120.400 -0.180 0.000 2.057 156 K HA -0.117 4.202 4.320 -0.000 0.000 0.207 156 K C 2.192 178.675 176.600 -0.194 0.000 1.049 156 K CA 1.107 57.304 56.287 -0.151 0.000 0.931 156 K CB -0.114 32.324 32.500 -0.103 0.000 0.714 156 K HN 0.173 nan 8.250 nan 0.000 0.440 157 I N 1.221 121.641 120.570 -0.251 0.000 2.163 157 I HA -0.319 3.850 4.170 -0.000 0.000 0.243 157 I C 2.531 178.425 176.117 -0.371 0.000 1.085 157 I CA 1.247 62.352 61.300 -0.324 0.000 1.347 157 I CB -0.436 37.289 38.000 -0.459 0.000 1.044 157 I HN 0.174 nan 8.210 nan 0.000 0.408 158 A N 0.347 122.905 122.820 -0.436 0.000 1.940 158 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 158 A C 2.188 179.593 177.584 -0.298 0.000 1.176 158 A CA 1.870 53.640 52.037 -0.446 0.000 0.631 158 A CB -0.578 17.999 19.000 -0.704 0.000 0.814 158 A HN 0.483 nan 8.150 nan 0.000 0.446 159 E N -0.647 119.417 120.200 -0.226 0.000 2.072 159 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 159 E C 1.929 178.460 176.600 -0.115 0.000 0.985 159 E CA 1.412 57.733 56.400 -0.133 0.000 0.801 159 E CB -0.058 29.582 29.700 -0.099 0.000 0.750 159 E HN 0.614 nan 8.360 nan 0.000 0.452 160 K N -0.389 119.936 120.400 -0.126 0.000 2.350 160 K HA 0.097 4.417 4.320 -0.000 0.000 0.196 160 K C 0.760 177.325 176.600 -0.059 0.000 1.084 160 K CA 0.711 56.953 56.287 -0.075 0.000 0.967 160 K CB 0.933 33.399 32.500 -0.058 0.000 0.950 160 K HN -0.026 nan 8.250 nan 0.000 0.512 161 S N 1.118 116.757 115.700 -0.101 0.000 2.569 161 S HA 0.273 4.742 4.470 -0.000 0.000 0.215 161 S C -2.728 171.775 174.600 -0.163 0.000 1.096 161 S CA -1.188 56.994 58.200 -0.030 0.000 1.183 161 S CB 0.416 63.691 63.200 0.124 0.000 1.324 161 S HN -0.098 nan 8.310 nan 0.000 0.421 162 P HA 0.329 nan 4.420 nan 0.000 0.272 162 P C -0.140 176.803 177.300 -0.595 0.000 1.230 162 P CA -0.009 62.499 63.100 -0.987 0.000 0.788 162 P CB 0.593 31.676 31.700 -1.028 0.000 0.949 163 A N 2.273 124.771 122.820 -0.536 0.000 2.451 163 A HA 0.153 4.473 4.320 -0.000 0.000 0.266 163 A C 0.317 177.837 177.584 -0.107 0.000 1.119 163 A CA -0.040 51.960 52.037 -0.061 0.000 0.786 163 A CB -0.685 18.428 19.000 0.187 0.000 1.061 163 A HN 0.548 nan 8.150 nan 0.000 0.503 164 Y N 1.980 122.269 120.300 -0.020 0.000 2.389 164 Y HA 0.166 4.716 4.550 -0.000 0.000 0.292 164 Y C 0.820 176.723 175.900 0.005 0.000 1.117 164 Y CA 0.444 58.535 58.100 -0.016 0.000 1.195 164 Y CB 0.375 38.805 38.460 -0.050 0.000 1.076 164 Y HN 0.577 nan 8.280 nan 0.000 0.548 165 L N -0.618 120.701 121.223 0.161 0.000 2.275 165 L HA 0.310 4.649 4.340 -0.000 0.000 0.288 165 L C 0.933 177.855 176.870 0.087 0.000 1.046 165 L CA 0.337 55.240 54.840 0.106 0.000 0.805 165 L CB 1.466 43.586 42.059 0.101 0.000 1.193 165 L HN -0.072 nan 8.230 nan 0.000 0.426 166 S N 3.485 119.216 115.700 0.051 0.000 2.452 166 S HA 0.271 4.740 4.470 -0.000 0.000 0.225 166 S C 0.502 175.120 174.600 0.030 0.000 1.057 166 S CA 0.233 58.458 58.200 0.040 0.000 0.949 166 S CB -0.056 63.148 63.200 0.007 0.000 0.836 166 S HN 0.787 nan 8.310 nan 0.000 0.518 167 N N -0.741 117.958 118.700 -0.001 0.000 2.823 167 N HA 0.465 5.204 4.740 -0.000 0.000 0.251 167 N C -2.054 173.516 175.510 0.100 0.000 1.392 167 N CA -0.512 52.564 53.050 0.043 0.000 0.864 167 N CB 1.279 39.786 38.487 0.034 0.000 1.481 167 N HN 0.155 nan 8.380 nan 0.000 0.508 168 I N 1.445 122.122 120.570 0.178 0.000 2.545 168 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 168 I C -1.141 175.136 176.117 0.267 0.000 1.040 168 I CA -0.971 60.479 61.300 0.249 0.000 1.068 168 I CB 2.065 40.188 38.000 0.205 0.000 1.251 168 I HN 0.367 nan 8.210 nan 0.000 0.424 169 L N 6.369 127.789 121.223 0.328 0.000 2.362 169 L HA 0.530 4.869 4.340 -0.000 0.000 0.275 169 L C -0.683 176.227 176.870 0.065 0.000 0.998 169 L CA -0.045 54.892 54.840 0.162 0.000 0.820 169 L CB 1.748 43.830 42.059 0.038 0.000 1.270 169 L HN 0.630 nan 8.230 nan 0.000 0.415 170 E N 3.731 123.932 120.200 0.002 0.000 2.199 170 E HA 0.476 4.826 4.350 -0.000 0.000 0.269 170 E C -1.503 175.018 176.600 -0.131 0.000 0.899 170 E CA -0.560 55.807 56.400 -0.055 0.000 0.772 170 E CB 1.354 31.035 29.700 -0.032 0.000 1.155 170 E HN 0.727 nan 8.360 nan 0.000 0.408 171 Q N 2.757 122.421 119.800 -0.227 0.000 2.337 171 Q HA 0.355 4.695 4.340 -0.000 0.000 0.270 171 Q C -1.462 174.033 176.000 -0.843 0.000 1.043 171 Q CA -0.956 54.571 55.803 -0.461 0.000 0.794 171 Q CB 2.098 30.607 28.738 -0.383 0.000 1.281 171 Q HN 0.435 nan 8.270 nan 0.000 0.446 172 D N 1.468 121.319 120.400 -0.916 0.000 2.252 172 D HA 0.537 5.177 4.640 -0.000 0.000 0.245 172 D C -1.060 174.492 176.300 -1.247 0.000 1.009 172 D CA -0.126 53.356 54.000 -0.864 0.000 0.870 172 D CB 1.164 41.834 40.800 -0.216 0.000 1.251 172 D HN 0.228 nan 8.370 nan 0.000 0.460 173 F N 0.974 120.623 119.950 -0.502 0.000 2.556 173 F HA 0.459 4.986 4.527 -0.001 0.000 0.314 173 F C -0.500 175.092 175.800 -0.346 0.000 1.106 173 F CA -0.857 56.919 58.000 -0.374 0.000 0.911 173 F CB 1.195 39.752 39.000 -0.738 0.000 1.190 173 F HN 0.167 nan 8.300 nan 0.000 0.448 174 Y N 0.097 120.554 120.300 0.261 0.000 2.633 174 Y HA 0.722 5.272 4.550 0.000 0.000 0.339 174 Y C 0.683 176.696 175.900 0.189 0.000 1.045 174 Y CA -1.382 56.828 58.100 0.184 0.000 1.098 174 Y CB 1.476 39.996 38.460 0.101 0.000 1.296 174 Y HN 0.727 nan 8.280 nan 0.000 0.494 183 N N 3.180 122.064 118.700 0.307 0.000 2.501 183 N HA 0.248 4.987 4.740 -0.000 0.000 0.245 183 N C 0.105 175.711 175.510 0.159 0.000 0.974 183 N CA -0.464 52.719 53.050 0.222 0.000 0.941 183 N CB 1.559 40.118 38.487 0.120 0.000 1.122 183 N HN 0.579 nan 8.380 nan 0.000 0.507 184 I N 2.200 122.753 120.570 -0.027 0.000 2.880 184 I HA -0.145 4.025 4.170 -0.000 0.000 0.296 184 I C 0.992 176.931 176.117 -0.295 0.000 1.220 184 I CA 0.673 61.627 61.300 -0.577 0.000 1.435 184 I CB 0.644 38.314 38.000 -0.549 0.000 1.339 184 I HN 0.274 nan 8.210 nan 0.000 0.583 185 K N 5.330 125.556 120.400 -0.290 0.000 2.412 185 K HA 0.404 4.724 4.320 -0.000 0.000 0.202 185 K C 0.174 176.729 176.600 -0.074 0.000 1.102 185 K CA 0.298 56.562 56.287 -0.038 0.000 1.027 185 K CB 1.187 33.797 32.500 0.184 0.000 0.931 185 K HN 0.813 nan 8.250 nan 0.000 0.557 189 I N 2.635 123.050 120.570 -0.259 0.000 2.389 189 I HA 0.559 4.729 4.170 -0.000 0.000 0.288 189 I C 0.787 176.953 176.117 0.082 0.000 0.999 189 I CA -0.342 60.866 61.300 -0.154 0.000 1.129 189 I CB 1.304 39.106 38.000 -0.330 0.000 1.288 189 I HN 0.819 nan 8.210 nan 0.000 0.444 190 G N 6.609 115.547 108.800 0.230 0.000 2.379 190 G HA2 0.650 4.610 3.960 -0.000 0.000 0.327 190 G HA3 0.650 4.610 3.960 -0.000 0.000 0.327 190 G C -1.055 174.213 174.900 0.612 0.000 1.145 190 G CA -0.374 45.021 45.100 0.492 0.000 0.905 190 G HN 0.346 nan 8.290 nan 0.000 0.466 191 L N 2.033 123.590 121.223 0.556 0.000 2.298 191 L HA 0.639 4.979 4.340 -0.000 0.000 0.284 191 L C 0.798 177.730 176.870 0.102 0.000 1.013 191 L CA -0.305 54.731 54.840 0.327 0.000 0.824 191 L CB 1.340 43.566 42.059 0.278 0.000 1.221 191 L HN 0.676 nan 8.230 nan 0.000 0.418 195 S N -0.954 114.728 115.700 -0.030 0.000 2.478 195 S HA 0.207 4.677 4.470 -0.000 0.000 0.222 195 S C 0.549 175.103 174.600 -0.077 0.000 1.008 195 S CA 0.376 58.550 58.200 -0.043 0.000 0.928 195 S CB 0.381 63.558 63.200 -0.038 0.000 0.781 195 S HN 0.286 nan 8.310 nan 0.000 0.518 196 V N 1.518 121.364 119.914 -0.113 0.000 2.760 196 V HA 0.446 4.566 4.120 -0.000 0.000 0.309 196 V C -1.457 174.418 176.094 -0.365 0.000 1.077 196 V CA -1.059 61.075 62.300 -0.277 0.000 0.910 196 V CB 1.619 33.195 31.823 -0.411 0.000 1.008 196 V HN 0.428 nan 8.190 nan 0.000 0.424 197 Y N 4.958 124.989 120.300 -0.449 0.000 2.335 197 Y HA 0.668 5.218 4.550 -0.000 0.000 0.339 197 Y C -1.073 174.644 175.900 -0.306 0.000 0.987 197 Y CA -0.753 57.164 58.100 -0.305 0.000 1.140 197 Y CB 0.831 39.163 38.460 -0.214 0.000 1.173 197 Y HN 0.584 nan 8.280 nan 0.000 0.486 198 Y N 6.770 126.793 120.300 -0.461 0.000 2.361 198 Y HA 0.471 5.021 4.550 -0.000 0.000 0.332 198 Y C -0.715 174.904 175.900 -0.468 0.000 1.101 198 Y CA -0.588 57.308 58.100 -0.340 0.000 1.137 198 Y CB 1.035 39.376 38.460 -0.198 0.000 1.207 198 Y HN 0.607 nan 8.280 nan 0.000 0.463 199 Y N -1.390 118.798 120.300 -0.186 0.000 2.689 199 Y HA 0.750 5.300 4.550 -0.000 0.000 0.333 199 Y C -1.905 174.043 175.900 0.080 0.000 1.208 199 Y CA -2.073 55.953 58.100 -0.124 0.000 1.055 199 Y CB 1.376 39.759 38.460 -0.129 0.000 1.304 199 Y HN 0.418 nan 8.280 nan 0.000 0.455 200 K N 1.277 121.755 120.400 0.130 0.000 2.316 200 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 200 K C -0.314 176.395 176.600 0.181 0.000 0.934 200 K CA -1.077 55.275 56.287 0.108 0.000 0.802 200 K CB 2.515 35.063 32.500 0.080 0.000 1.171 200 K HN 0.724 nan 8.250 nan 0.000 0.426 201 K N 1.274 121.745 120.400 0.118 0.000 2.365 201 K HA -0.062 4.258 4.320 -0.000 0.000 0.197 201 K C -0.029 176.608 176.600 0.061 0.000 1.042 201 K CA 0.876 57.202 56.287 0.066 0.000 0.987 201 K CB 0.217 32.666 32.500 -0.085 0.000 0.779 201 K HN 0.653 nan 8.250 nan 0.000 0.484 202 E N -0.921 119.324 120.200 0.075 0.000 2.390 202 E HA 0.175 4.524 4.350 -0.000 0.000 0.280 202 E C -0.254 176.378 176.600 0.053 0.000 0.992 202 E CA -0.878 55.556 56.400 0.057 0.000 0.790 202 E CB 1.373 31.101 29.700 0.046 0.000 1.248 202 E HN -0.219 nan 8.360 nan 0.000 0.447 203 K N 0.695 121.119 120.400 0.040 0.000 2.071 203 K HA -0.228 4.092 4.320 -0.000 0.000 0.217 203 K C 0.083 176.698 176.600 0.025 0.000 1.054 203 K CA 2.463 58.770 56.287 0.032 0.000 0.937 203 K CB -0.153 32.362 32.500 0.025 0.000 0.719 203 K HN 0.567 nan 8.250 nan 0.000 0.454 204 D N -0.058 120.356 120.400 0.023 0.000 2.525 204 D HA 0.140 4.780 4.640 -0.000 0.000 0.229 204 D C 0.211 176.521 176.300 0.017 0.000 1.202 204 D CA 0.066 54.075 54.000 0.014 0.000 0.828 204 D CB 0.635 41.441 40.800 0.010 0.000 1.008 204 D HN 0.312 nan 8.370 nan 0.000 0.493 205 G N 1.629 110.449 108.800 0.034 0.000 2.502 205 G HA2 0.466 4.426 3.960 -0.000 0.000 0.305 205 G HA3 0.466 4.426 3.960 -0.000 0.000 0.305 205 G C -2.238 172.674 174.900 0.020 0.000 1.190 205 G CA -0.945 44.187 45.100 0.054 0.000 0.933 205 G HN -0.098 nan 8.290 nan 0.000 0.503 206 P HA 0.170 nan 4.420 nan 0.000 0.271 206 P C -0.128 177.065 177.300 -0.178 0.000 1.244 206 P CA -0.056 62.952 63.100 -0.152 0.000 0.793 206 P CB 0.431 31.951 31.700 -0.300 0.000 0.984 207 T N 1.560 115.963 114.554 -0.251 0.000 2.817 207 T HA 0.395 4.745 4.350 -0.000 0.000 0.293 207 T C -0.009 174.447 174.700 -0.406 0.000 0.964 207 T CA 0.260 62.234 62.100 -0.210 0.000 1.085 207 T CB -0.239 68.541 68.868 -0.147 0.000 0.921 207 T HN 0.119 nan 8.240 nan 0.000 0.502 208 F N 1.436 121.122 119.950 -0.440 0.000 2.497 208 F HA 0.658 5.185 4.527 -0.000 0.000 0.331 208 F C 0.855 176.428 175.800 -0.379 0.000 1.060 208 F CA -0.782 56.909 58.000 -0.515 0.000 0.989 208 F CB 1.698 40.173 39.000 -0.875 0.000 1.245 208 F HN 0.562 nan 8.300 nan 0.000 0.486 209 S N 1.078 116.809 115.700 0.052 0.000 2.564 209 S HA 0.711 5.180 4.470 -0.000 0.000 0.274 209 S C -1.616 173.067 174.600 0.138 0.000 1.124 209 S CA -1.040 57.172 58.200 0.019 0.000 0.869 209 S CB 2.248 65.378 63.200 -0.117 0.000 1.105 209 S HN 0.439 nan 8.310 nan 0.000 0.472 210 K N 1.538 121.991 120.400 0.089 0.000 2.463 210 K HA 0.415 4.735 4.320 -0.000 0.000 0.255 210 K C -0.976 175.605 176.600 -0.031 0.000 0.942 210 K CA -0.721 55.615 56.287 0.082 0.000 0.814 210 K CB 2.005 34.584 32.500 0.131 0.000 1.122 210 K HN 0.710 nan 8.250 nan 0.000 0.425 211 K N 3.181 123.562 120.400 -0.031 0.000 2.412 211 K HA 0.191 4.510 4.320 -0.000 0.000 0.281 211 K C -0.377 176.192 176.600 -0.052 0.000 1.027 211 K CA 0.032 56.289 56.287 -0.050 0.000 0.989 211 K CB 0.227 32.714 32.500 -0.023 0.000 0.935 211 K HN 0.474 nan 8.250 nan 0.000 0.475 212 L N 3.100 124.280 121.223 -0.072 0.000 2.357 212 L HA 0.285 4.625 4.340 -0.000 0.000 0.273 212 L C 0.142 177.022 176.870 0.018 0.000 1.080 212 L CA -1.004 53.802 54.840 -0.056 0.000 0.803 212 L CB 1.323 43.290 42.059 -0.153 0.000 1.174 212 L HN 0.716 nan 8.230 nan 0.000 0.443 213 D N 0.756 121.196 120.400 0.067 0.000 2.390 213 D HA -0.034 4.605 4.640 -0.000 0.000 0.249 213 D C 0.695 177.025 176.300 0.051 0.000 1.144 213 D CA -0.153 53.877 54.000 0.050 0.000 0.880 213 D CB 0.956 41.783 40.800 0.045 0.000 1.182 213 D HN 0.426 nan 8.370 nan 0.000 0.451 214 D N 1.711 122.123 120.400 0.019 0.000 2.123 214 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 214 D C 1.703 177.999 176.300 -0.008 0.000 0.992 214 D CA 1.097 55.100 54.000 0.006 0.000 0.833 214 D CB -0.027 40.772 40.800 -0.002 0.000 0.954 214 D HN 0.316 nan 8.370 nan 0.000 0.455 215 S N 0.162 115.853 115.700 -0.016 0.000 2.387 215 S HA -0.123 4.347 4.470 -0.000 0.000 0.226 215 S C 1.804 176.361 174.600 -0.070 0.000 1.026 215 S CA 0.742 58.915 58.200 -0.044 0.000 0.972 215 S CB 0.058 63.233 63.200 -0.042 0.000 0.814 215 S HN 0.180 nan 8.310 nan 0.000 0.477 216 E N 1.591 121.762 120.200 -0.049 0.000 2.077 216 E HA -0.086 4.263 4.350 -0.000 0.000 0.193 216 E C 1.859 178.369 176.600 -0.150 0.000 0.989 216 E CA 0.935 57.270 56.400 -0.108 0.000 0.800 216 E CB -0.431 29.238 29.700 -0.051 0.000 0.746 216 E HN 0.223 nan 8.360 nan 0.000 0.452 217 V N 1.069 120.991 119.914 0.014 0.000 2.282 217 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 217 V C 2.502 178.552 176.094 -0.073 0.000 1.057 217 V CA 2.292 64.626 62.300 0.055 0.000 1.032 217 V CB -0.556 31.323 31.823 0.094 0.000 0.645 217 V HN 0.315 nan 8.190 nan 0.000 0.447 218 K N 0.197 120.538 120.400 -0.099 0.000 2.025 218 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 218 K C 2.340 178.787 176.600 -0.255 0.000 1.049 218 K CA 1.862 58.052 56.287 -0.162 0.000 0.933 218 K CB -0.187 32.229 32.500 -0.140 0.000 0.714 218 K HN 0.396 nan 8.250 nan 0.000 0.438 219 K N 0.308 120.568 120.400 -0.233 0.000 2.009 219 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 219 K C 2.208 178.642 176.600 -0.277 0.000 1.049 219 K CA 1.635 57.766 56.287 -0.259 0.000 0.929 219 K CB 0.010 32.382 32.500 -0.214 0.000 0.714 219 K HN 0.138 nan 8.250 nan 0.000 0.440 220 Q N -0.188 119.434 119.800 -0.296 0.000 2.045 220 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 220 Q C 2.237 178.118 176.000 -0.199 0.000 0.991 220 Q CA 1.954 57.581 55.803 -0.294 0.000 0.851 220 Q CB -0.847 27.634 28.738 -0.428 0.000 0.911 220 Q HN 0.579 nan 8.270 nan 0.000 0.418 221 G N 1.307 110.002 108.800 -0.175 0.000 2.446 221 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 221 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 221 G C 1.533 176.311 174.900 -0.204 0.000 1.168 221 G CA 1.055 46.081 45.100 -0.124 0.000 0.771 221 G HN 0.315 nan 8.290 nan 0.000 0.551 222 K N 0.269 120.405 120.400 -0.439 0.000 2.026 222 K HA -0.014 4.305 4.320 -0.000 0.000 0.208 222 K C 1.721 178.208 176.600 -0.189 0.000 1.048 222 K CA 0.592 56.511 56.287 -0.614 0.000 0.929 222 K CB -0.130 31.787 32.500 -0.971 0.000 0.713 222 K HN 0.423 nan 8.250 nan 0.000 0.439 226 S N 0.439 116.061 115.700 -0.130 0.000 2.370 226 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 226 S C 1.801 176.337 174.600 -0.108 0.000 1.033 226 S CA 2.016 60.133 58.200 -0.138 0.000 1.011 226 S CB -0.158 63.013 63.200 -0.048 0.000 0.852 226 S HN 0.648 nan 8.310 nan 0.000 0.457 227 E N 1.418 121.568 120.200 -0.083 0.000 2.107 227 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 227 E C 1.770 178.333 176.600 -0.061 0.000 0.982 227 E CA 0.913 57.263 56.400 -0.083 0.000 0.809 227 E CB -0.388 29.243 29.700 -0.116 0.000 0.756 227 E HN 0.536 nan 8.360 nan 0.000 0.459 228 I N 0.228 120.796 120.570 -0.003 0.000 2.226 228 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 228 I C 2.301 178.544 176.117 0.209 0.000 1.100 228 I CA 0.832 62.223 61.300 0.153 0.000 1.374 228 I CB -0.339 37.874 38.000 0.356 0.000 1.057 228 I HN 0.234 nan 8.210 nan 0.000 0.413 229 L N 0.402 121.708 121.223 0.138 0.000 2.046 229 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 229 L C 2.562 179.488 176.870 0.093 0.000 1.077 229 L CA 1.907 56.853 54.840 0.178 0.000 0.747 229 L CB -0.621 41.410 42.059 -0.048 0.000 0.896 229 L HN 0.079 nan 8.230 nan 0.000 0.432 230 S N -0.314 115.403 115.700 0.028 0.000 2.370 230 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 230 S C 1.983 176.608 174.600 0.043 0.000 1.033 230 S CA 1.543 59.755 58.200 0.020 0.000 1.011 230 S CB -0.359 62.835 63.200 -0.009 0.000 0.852 230 S HN 0.490 nan 8.310 nan 0.000 0.457 231 R N 0.721 121.256 120.500 0.058 0.000 2.075 231 R HA 0.079 4.419 4.340 -0.000 0.000 0.232 231 R C 2.262 178.638 176.300 0.125 0.000 1.126 231 R CA 0.991 57.146 56.100 0.092 0.000 0.963 231 R CB -0.544 29.823 30.300 0.113 0.000 0.858 231 R HN 0.332 nan 8.270 nan 0.000 0.435 232 L N 0.433 121.743 121.223 0.146 0.000 2.042 232 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 232 L C 2.355 179.260 176.870 0.058 0.000 1.076 232 L CA 1.158 56.065 54.840 0.110 0.000 0.749 232 L CB -0.352 41.775 42.059 0.114 0.000 0.893 232 L HN 0.082 nan 8.230 nan 0.000 0.432 233 R N 0.410 120.945 120.500 0.058 0.000 2.285 233 R HA -0.096 4.243 4.340 -0.000 0.000 0.213 233 R C 1.798 178.116 176.300 0.031 0.000 1.068 233 R CA 0.703 56.823 56.100 0.032 0.000 1.004 233 R CB -0.422 29.897 30.300 0.032 0.000 0.873 233 R HN 0.559 nan 8.270 nan 0.000 0.467 234 E N 0.421 120.648 120.200 0.045 0.000 2.358 234 E HA -0.051 4.298 4.350 -0.000 0.000 0.195 234 E C 0.489 177.120 176.600 0.051 0.000 1.010 234 E CA -0.061 56.367 56.400 0.046 0.000 0.856 234 E CB -0.000 29.731 29.700 0.052 0.000 0.795 234 E HN 0.130 nan 8.360 nan 0.000 0.504 235 N N 1.950 120.684 118.700 0.057 0.000 2.442 235 N HA -0.061 4.678 4.740 -0.000 0.000 0.265 235 N C 0.173 175.708 175.510 0.041 0.000 1.138 235 N CA 0.289 53.380 53.050 0.069 0.000 0.956 235 N CB 0.853 39.401 38.487 0.100 0.000 1.067 235 N HN 0.024 nan 8.380 nan 0.000 0.474 236 D N 2.081 122.513 120.400 0.054 0.000 2.218 236 D HA -0.153 4.486 4.640 -0.000 0.000 0.204 236 D C 0.186 176.504 176.300 0.030 0.000 0.976 236 D CA 1.096 55.120 54.000 0.039 0.000 0.853 236 D CB 0.354 41.182 40.800 0.045 0.000 0.939 236 D HN 0.612 nan 8.370 nan 0.000 0.481 237 D N 0.178 120.607 120.400 0.048 0.000 2.347 237 D HA -0.003 4.637 4.640 -0.000 0.000 0.215 237 D C 1.537 177.775 176.300 -0.103 0.000 0.976 237 D CA 0.335 54.350 54.000 0.024 0.000 0.884 237 D CB 0.321 41.214 40.800 0.154 0.000 0.915 237 D HN 0.297 nan 8.370 nan 0.000 0.526 238 L N 0.204 121.353 121.223 -0.124 0.000 3.014 238 L HA 0.173 4.513 4.340 -0.000 0.000 0.263 238 L C 1.625 178.443 176.870 -0.088 0.000 1.207 238 L CA -0.216 54.511 54.840 -0.189 0.000 1.017 238 L CB 0.476 42.379 42.059 -0.261 0.000 1.360 238 L HN -0.292 nan 8.230 nan 0.000 0.560 239 K N 0.501 120.873 120.400 -0.046 0.000 2.209 239 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 239 K C 0.570 177.161 176.600 -0.015 0.000 1.048 239 K CA 1.157 57.433 56.287 -0.018 0.000 0.940 239 K CB 0.234 32.731 32.500 -0.004 0.000 0.729 239 K HN 0.341 nan 8.250 nan 0.000 0.451 240 D N -0.043 120.342 120.400 -0.026 0.000 2.457 240 D HA 0.085 4.725 4.640 -0.000 0.000 0.254 240 D C 0.900 177.196 176.300 -0.007 0.000 1.097 240 D CA -0.147 53.847 54.000 -0.010 0.000 0.870 240 D CB 0.310 41.107 40.800 -0.004 0.000 1.253 240 D HN 0.202 nan 8.370 nan 0.000 0.500 241 I N 0.275 120.824 120.570 -0.035 0.000 2.813 241 I HA 0.217 4.386 4.170 -0.000 0.000 0.287 241 I C -2.399 173.731 176.117 0.021 0.000 1.196 241 I CA -1.515 59.769 61.300 -0.027 0.000 1.421 241 I CB -0.101 37.828 38.000 -0.117 0.000 1.365 241 I HN -0.326 nan 8.210 nan 0.000 0.591 242 P HA 0.314 nan 4.420 nan 0.000 0.269 242 P C -0.790 176.620 177.300 0.182 0.000 1.209 242 P CA 0.212 63.402 63.100 0.149 0.000 0.776 242 P CB 0.498 32.332 31.700 0.222 0.000 0.876 243 I N 1.885 122.559 120.570 0.173 0.000 2.500 243 I HA 0.256 4.425 4.170 -0.000 0.000 0.286 243 I C -0.224 175.954 176.117 0.103 0.000 1.063 243 I CA -0.770 60.583 61.300 0.087 0.000 1.062 243 I CB 1.629 39.624 38.000 -0.010 0.000 1.223 243 I HN 0.374 nan 8.210 nan 0.000 0.435 244 H N 5.999 125.058 119.070 -0.018 0.000 2.527 244 H HA 0.577 5.133 4.556 -0.000 0.000 0.321 244 H C -1.569 173.623 175.328 -0.226 0.000 1.087 244 H CA -0.029 56.000 56.048 -0.033 0.000 1.337 244 H CB 0.808 30.566 29.762 -0.007 0.000 1.440 244 H HN 0.266 nan 8.280 nan 0.000 0.490 245 F N 2.787 122.441 119.950 -0.494 0.000 2.508 245 F HA 0.684 5.212 4.527 0.000 0.000 0.325 245 F C -0.052 175.604 175.800 -0.241 0.000 1.090 245 F CA -0.481 57.389 58.000 -0.215 0.000 0.945 245 F CB 1.847 40.817 39.000 -0.049 0.000 1.156 245 F HN 0.682 nan 8.300 nan 0.000 0.463 246 A N 3.382 126.371 122.820 0.282 0.000 2.515 246 A HA 0.849 5.169 4.320 -0.000 0.000 0.298 246 A C -1.670 176.323 177.584 0.681 0.000 1.059 246 A CA -0.610 51.700 52.037 0.455 0.000 0.698 246 A CB 1.308 20.484 19.000 0.293 0.000 1.289 246 A HN 0.515 nan 8.150 nan 0.000 0.404 247 I N 1.786 122.756 120.570 0.666 0.000 2.389 247 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 247 I C -0.989 175.342 176.117 0.357 0.000 0.999 247 I CA -0.436 61.129 61.300 0.441 0.000 1.129 247 I CB 0.946 39.077 38.000 0.218 0.000 1.288 247 I HN 0.735 nan 8.210 nan 0.000 0.444 248 Y N 6.184 126.444 120.300 -0.066 0.000 2.335 248 Y HA 0.408 4.958 4.550 -0.000 0.000 0.338 248 Y C -0.010 175.738 175.900 -0.252 0.000 0.977 248 Y CA -0.711 57.113 58.100 -0.460 0.000 1.114 248 Y CB 1.433 39.432 38.460 -0.768 0.000 1.182 248 Y HN 0.539 nan 8.280 nan 0.000 0.463 249 K N 6.195 126.255 120.400 -0.566 0.000 2.281 249 K HA 0.275 4.595 4.320 -0.000 0.000 0.272 249 K C -0.689 175.560 176.600 -0.585 0.000 1.048 249 K CA -0.481 55.565 56.287 -0.403 0.000 0.898 249 K CB 0.628 32.991 32.500 -0.229 0.000 1.128 249 K HN 0.781 nan 8.250 nan 0.000 0.460 250 Q N 1.559 121.177 119.800 -0.303 0.000 2.432 250 Q HA 0.016 4.356 4.340 -0.000 0.000 0.264 250 Q C 0.352 176.299 176.000 -0.089 0.000 1.035 250 Q CA -0.001 55.728 55.803 -0.122 0.000 0.908 250 Q CB 0.888 29.658 28.738 0.054 0.000 1.280 250 Q HN 0.787 nan 8.270 nan 0.000 0.455 251 S N 0.514 116.202 115.700 -0.020 0.000 2.640 251 S HA 0.281 4.751 4.470 -0.000 0.000 0.262 251 S C 0.230 174.876 174.600 0.075 0.000 1.232 251 S CA -0.644 57.563 58.200 0.012 0.000 0.988 251 S CB 0.765 63.979 63.200 0.023 0.000 1.034 251 S HN 0.657 nan 8.310 nan 0.000 0.569 252 S N -0.253 115.503 115.700 0.092 0.000 2.600 252 S HA 0.145 4.614 4.470 -0.000 0.000 0.265 252 S C 1.096 175.795 174.600 0.164 0.000 1.325 252 S CA -0.051 58.256 58.200 0.178 0.000 1.002 252 S CB 0.210 63.506 63.200 0.159 0.000 0.921 252 S HN 0.902 nan 8.310 nan 0.000 0.554 253 E N 0.617 120.917 120.200 0.166 0.000 2.204 253 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 253 E C 0.849 177.448 176.600 -0.001 0.000 0.990 253 E CA 1.441 57.817 56.400 -0.040 0.000 0.821 253 E CB -0.438 29.009 29.700 -0.423 0.000 0.750 253 E HN 0.846 nan 8.360 nan 0.000 0.477 254 D N 1.032 121.449 120.400 0.028 0.000 2.339 254 D HA -0.011 4.628 4.640 -0.000 0.000 0.217 254 D C 0.448 176.780 176.300 0.052 0.000 1.050 254 D CA -0.104 53.915 54.000 0.031 0.000 0.856 254 D CB 0.111 40.919 40.800 0.014 0.000 0.922 254 D HN 0.042 nan 8.370 nan 0.000 0.518 255 S N 0.256 115.993 115.700 0.062 0.000 2.564 255 S HA 0.202 4.672 4.470 -0.000 0.000 0.278 255 S C 0.901 175.495 174.600 -0.010 0.000 1.333 255 S CA -0.687 57.530 58.200 0.028 0.000 1.048 255 S CB 0.636 63.855 63.200 0.031 0.000 0.900 255 S HN 0.291 nan 8.310 nan 0.000 0.505 256 I N 3.651 124.167 120.570 -0.091 0.000 3.728 256 I HA 0.101 4.270 4.170 -0.000 0.000 0.307 256 I C 0.327 176.281 176.117 -0.273 0.000 1.276 256 I CA 0.357 61.513 61.300 -0.241 0.000 1.285 256 I CB -0.002 37.908 38.000 -0.150 0.000 1.038 256 I HN 0.717 nan 8.210 nan 0.000 0.445 257 T N 0.184 114.649 114.554 -0.147 0.000 2.859 257 T HA 0.511 4.861 4.350 -0.000 0.000 0.281 257 T C -2.532 172.137 174.700 -0.051 0.000 1.005 257 T CA -2.005 60.028 62.100 -0.113 0.000 1.025 257 T CB 1.439 70.266 68.868 -0.068 0.000 0.977 257 T HN -0.079 nan 8.240 nan 0.000 0.458 258 P HA 0.305 nan 4.420 nan 0.000 0.277 258 P C 0.758 178.094 177.300 0.061 0.000 1.276 258 P CA -0.209 62.954 63.100 0.106 0.000 0.788 258 P CB 0.367 32.183 31.700 0.194 0.000 1.114 259 G N -0.149 108.682 108.800 0.051 0.000 2.468 259 G HA2 0.392 4.351 3.960 -0.000 0.000 0.264 259 G HA3 0.392 4.351 3.960 -0.000 0.000 0.264 259 G C -0.274 174.417 174.900 -0.347 0.000 1.460 259 G CA -0.259 44.676 45.100 -0.274 0.000 1.060 259 G HN 0.691 nan 8.290 nan 0.000 0.543 260 E N -1.381 118.395 120.200 -0.707 0.000 2.392 260 E HA 0.304 4.654 4.350 -0.000 0.000 0.279 260 E C -1.677 174.697 176.600 -0.376 0.000 0.964 260 E CA -0.880 55.335 56.400 -0.307 0.000 0.777 260 E CB 0.918 30.580 29.700 -0.064 0.000 1.249 260 E HN 0.210 nan 8.360 nan 0.000 0.449 261 F N 1.158 121.195 119.950 0.146 0.000 2.459 261 F HA 0.182 4.709 4.527 -0.000 0.000 0.346 261 F C 1.736 177.609 175.800 0.122 0.000 1.128 261 F CA 0.112 58.247 58.000 0.224 0.000 1.268 261 F CB 0.628 39.815 39.000 0.311 0.000 1.161 261 F HN 0.521 nan 8.300 nan 0.000 0.583 262 I N -2.267 118.476 120.570 0.288 0.000 4.471 262 I HA 0.350 4.519 4.170 -0.000 0.000 0.326 262 I C 0.201 176.448 176.117 0.216 0.000 1.300 262 I CA 0.176 61.583 61.300 0.178 0.000 1.237 262 I CB 1.114 39.153 38.000 0.064 0.000 1.195 262 I HN 0.515 nan 8.210 nan 0.000 0.427 263 T N 1.289 116.030 114.554 0.311 0.000 2.827 263 T HA 0.436 4.786 4.350 -0.000 0.000 0.328 263 T C -2.109 172.905 174.700 0.523 0.000 1.598 263 T CA -0.499 61.820 62.100 0.366 0.000 1.043 263 T CB 1.906 70.924 68.868 0.250 0.000 1.447 263 T HN 0.580 nan 8.240 nan 0.000 0.491 264 Q N 1.514 121.651 119.800 0.561 0.000 2.511 264 Q HA 0.853 5.193 4.340 -0.000 0.000 0.289 264 Q C -1.783 174.299 176.000 0.138 0.000 1.021 264 Q CA -1.382 54.653 55.803 0.388 0.000 0.785 264 Q CB 2.103 31.000 28.738 0.266 0.000 1.472 264 Q HN 0.960 nan 8.270 nan 0.000 0.411 265 A N 0.779 123.397 122.820 -0.336 0.000 2.566 265 A HA 0.697 5.016 4.320 -0.000 0.000 0.297 265 A C -1.215 176.225 177.584 -0.240 0.000 1.059 265 A CA -0.603 51.138 52.037 -0.494 0.000 0.691 265 A CB 2.268 20.354 19.000 -1.523 0.000 1.282 265 A HN 0.590 nan 8.150 nan 0.000 0.401 266 T N 1.948 116.489 114.554 -0.020 0.000 2.770 266 T HA 0.608 4.958 4.350 -0.000 0.000 0.283 266 T C 0.183 174.903 174.700 0.034 0.000 0.988 266 T CA 0.253 62.422 62.100 0.114 0.000 0.957 266 T CB 1.368 70.307 68.868 0.119 0.000 0.930 266 T HN 1.366 nan 8.240 nan 0.000 0.443 267 A N 4.132 127.016 122.820 0.108 0.000 2.350 267 A HA 0.445 4.765 4.320 -0.000 0.000 0.293 267 A C 0.726 178.352 177.584 0.070 0.000 1.231 267 A CA -0.505 51.575 52.037 0.071 0.000 0.883 267 A CB 0.116 19.197 19.000 0.136 0.000 1.133 267 A HN 0.700 nan 8.150 nan 0.000 0.533 268 E N 1.731 121.950 120.200 0.031 0.000 2.620 268 E HA 0.103 4.453 4.350 -0.000 0.000 0.255 268 E C 0.129 176.749 176.600 0.033 0.000 1.346 268 E CA -0.427 55.989 56.400 0.027 0.000 1.013 268 E CB 0.326 30.030 29.700 0.006 0.000 1.131 268 E HN 0.720 nan 8.360 nan 0.000 0.608 269 K N -0.034 120.384 120.400 0.030 0.000 2.473 269 K HA 0.001 4.321 4.320 -0.000 0.000 0.277 269 K C 0.011 176.622 176.600 0.020 0.000 1.052 269 K CA 0.510 56.815 56.287 0.029 0.000 1.114 269 K CB -0.041 32.474 32.500 0.026 0.000 0.869 269 K HN 0.389 nan 8.250 nan 0.000 0.481 270 S N 0.502 116.213 115.700 0.018 0.000 3.127 270 S HA -0.217 4.253 4.470 -0.000 0.000 0.281 270 S C -0.285 174.323 174.600 0.014 0.000 1.293 270 S CA 1.272 59.480 58.200 0.013 0.000 1.156 270 S CB -1.343 61.863 63.200 0.009 0.000 1.389 270 S HN 0.851 nan 8.310 nan 0.000 0.672 271 Q N 0.767 120.578 119.800 0.018 0.000 2.286 271 Q HA 0.350 4.690 4.340 -0.000 0.000 0.257 271 Q C 1.398 177.407 176.000 0.015 0.000 0.941 271 Q CA 0.613 56.422 55.803 0.011 0.000 0.912 271 Q CB 0.734 29.474 28.738 0.004 0.000 1.192 271 Q HN 0.568 nan 8.270 nan 0.000 0.410 272 T N -1.487 113.069 114.554 0.003 0.000 3.040 272 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 272 T C 0.323 175.010 174.700 -0.021 0.000 1.058 272 T CA -0.169 61.932 62.100 0.001 0.000 0.988 272 T CB 0.472 69.341 68.868 0.002 0.000 0.993 272 T HN 0.140 nan 8.240 nan 0.000 0.519 273 K N 1.060 121.440 120.400 -0.033 0.000 2.267 273 K HA 0.693 5.013 4.320 -0.000 0.000 0.246 273 K C -0.559 175.987 176.600 -0.090 0.000 0.954 273 K CA -0.746 55.509 56.287 -0.053 0.000 0.824 273 K CB 2.513 34.993 32.500 -0.034 0.000 1.167 273 K HN 0.188 nan 8.250 nan 0.000 0.431 277 W N 2.833 123.968 121.300 -0.275 0.000 2.578 277 W HA 0.491 5.151 4.660 -0.000 0.000 0.346 277 W C 0.079 176.337 176.519 -0.436 0.000 1.075 277 W CA -0.501 56.698 57.345 -0.244 0.000 1.233 277 W CB 1.287 30.688 29.460 -0.098 0.000 1.358 277 W HN 0.376 nan 8.180 nan 0.000 0.574 278 H N 2.427 121.668 119.070 0.286 0.000 2.646 278 H HA 0.232 4.788 4.556 -0.000 0.000 0.328 278 H C -0.202 175.254 175.328 0.213 0.000 0.998 278 H CA -0.857 55.306 56.048 0.192 0.000 1.225 278 H CB 0.797 30.635 29.762 0.128 0.000 1.457 278 H HN 0.267 nan 8.280 nan 0.000 0.505 279 N N 2.647 121.496 118.700 0.248 0.000 2.374 279 N HA 0.062 4.802 4.740 -0.000 0.000 0.241 279 N C 0.193 175.830 175.510 0.212 0.000 1.262 279 N CA 0.402 53.573 53.050 0.203 0.000 0.880 279 N CB 1.179 39.748 38.487 0.138 0.000 1.105 279 N HN 0.509 nan 8.380 nan 0.000 0.438 280 I N 1.450 122.144 120.570 0.206 0.000 2.389 280 I HA 0.196 4.365 4.170 -0.000 0.000 0.288 280 I C -0.305 175.913 176.117 0.168 0.000 0.999 280 I CA -0.574 60.844 61.300 0.197 0.000 1.129 280 I CB 1.101 39.250 38.000 0.249 0.000 1.288 280 I HN 0.288 nan 8.210 nan 0.000 0.444 281 N N 6.013 124.804 118.700 0.151 0.000 2.801 281 N HA 0.249 4.989 4.740 -0.000 0.000 0.235 281 N C -0.806 174.798 175.510 0.157 0.000 1.069 281 N CA -0.442 52.695 53.050 0.145 0.000 0.946 281 N CB 0.829 39.398 38.487 0.136 0.000 1.212 281 N HN 0.563 nan 8.380 nan 0.000 0.509 282 E N 1.799 122.086 120.200 0.146 0.000 2.248 282 E HA 0.420 4.770 4.350 -0.000 0.000 0.267 282 E C -1.349 175.297 176.600 0.075 0.000 0.877 282 E CA -0.976 55.503 56.400 0.131 0.000 0.759 282 E CB 1.103 30.903 29.700 0.166 0.000 1.182 282 E HN 0.031 nan 8.360 nan 0.000 0.418 283 K N 1.850 122.261 120.400 0.018 0.000 2.507 283 K HA 0.362 4.682 4.320 -0.000 0.000 0.252 283 K C -1.568 174.981 176.600 -0.085 0.000 0.943 283 K CA -0.538 55.690 56.287 -0.098 0.000 0.808 283 K CB 1.943 34.187 32.500 -0.427 0.000 1.142 283 K HN 0.402 nan 8.250 nan 0.000 0.426 284 S N 1.856 117.518 115.700 -0.062 0.000 2.548 284 S HA 0.733 5.202 4.470 -0.000 0.000 0.277 284 S C -0.721 173.834 174.600 -0.075 0.000 1.315 284 S CA -0.385 57.777 58.200 -0.063 0.000 1.050 284 S CB 1.117 64.306 63.200 -0.019 0.000 0.918 284 S HN 0.680 nan 8.310 nan 0.000 0.497 285 A N 2.915 125.680 122.820 -0.092 0.000 2.515 285 A HA 0.716 5.036 4.320 -0.000 0.000 0.298 285 A C -0.790 176.734 177.584 -0.100 0.000 1.059 285 A CA -0.782 51.228 52.037 -0.045 0.000 0.698 285 A CB 0.870 19.947 19.000 0.128 0.000 1.289 285 A HN 0.730 nan 8.150 nan 0.000 0.404 286 L N 0.947 122.117 121.223 -0.089 0.000 2.421 286 L HA 0.552 4.892 4.340 -0.000 0.000 0.263 286 L C -0.653 176.111 176.870 -0.177 0.000 1.122 286 L CA -0.438 54.320 54.840 -0.138 0.000 0.804 286 L CB 0.957 42.950 42.059 -0.110 0.000 1.150 286 L HN 0.602 nan 8.230 nan 0.000 0.457 287 L N 3.109 124.134 121.223 -0.330 0.000 2.385 287 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 287 L C -2.311 174.255 176.870 -0.506 0.000 0.990 287 L CA -1.715 52.803 54.840 -0.535 0.000 0.821 287 L CB 2.514 43.938 42.059 -1.057 0.000 1.279 287 L HN 0.356 nan 8.230 nan 0.000 0.412 288 P HA 0.327 nan 4.420 nan 0.000 0.276 288 P C -1.101 176.182 177.300 -0.028 0.000 1.244 288 P CA -0.309 62.763 63.100 -0.047 0.000 0.801 288 P CB 1.744 33.515 31.700 0.118 0.000 1.006 289 S N -0.775 114.927 115.700 0.004 0.000 2.611 289 S HA 0.292 4.762 4.470 -0.000 0.000 0.268 289 S C 0.905 175.528 174.600 0.039 0.000 1.156 289 S CA -0.524 57.686 58.200 0.016 0.000 0.817 289 S CB 0.545 63.746 63.200 0.001 0.000 1.122 289 S HN 0.201 nan 8.310 nan 0.000 0.466 290 S N 0.863 116.584 115.700 0.036 0.000 2.382 290 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 290 S C 1.764 176.401 174.600 0.061 0.000 1.027 290 S CA 1.997 60.221 58.200 0.039 0.000 0.991 290 S CB -0.806 62.412 63.200 0.030 0.000 0.823 290 S HN 0.827 nan 8.310 nan 0.000 0.469 291 T N 2.427 117.027 114.554 0.077 0.000 2.708 291 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 291 T C 2.168 176.966 174.700 0.164 0.000 1.037 291 T CA 1.291 63.472 62.100 0.135 0.000 1.146 291 T CB -0.522 68.402 68.868 0.094 0.000 0.865 291 T HN 0.475 nan 8.240 nan 0.000 0.435 292 A N 1.490 124.397 122.820 0.145 0.000 1.902 292 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 292 A C 2.670 180.303 177.584 0.081 0.000 1.181 292 A CA 1.802 53.956 52.037 0.195 0.000 0.623 292 A CB -1.150 17.973 19.000 0.206 0.000 0.818 292 A HN 0.504 nan 8.150 nan 0.000 0.443 293 A N -0.059 122.800 122.820 0.065 0.000 1.940 293 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 293 A C 1.894 179.469 177.584 -0.015 0.000 1.176 293 A CA 2.241 54.298 52.037 0.034 0.000 0.631 293 A CB -0.623 18.398 19.000 0.034 0.000 0.814 293 A HN 0.538 nan 8.150 nan 0.000 0.446 294 D N -1.531 118.860 120.400 -0.015 0.000 2.078 294 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 294 D C 1.693 177.853 176.300 -0.233 0.000 0.990 294 D CA 1.515 55.458 54.000 -0.095 0.000 0.827 294 D CB -0.316 40.458 40.800 -0.045 0.000 0.975 294 D HN 0.495 nan 8.370 nan 0.000 0.451 295 Y N -0.297 119.768 120.300 -0.392 0.000 2.263 295 Y HA 0.085 4.635 4.550 -0.000 0.000 0.292 295 Y C 0.670 176.240 175.900 -0.549 0.000 1.130 295 Y CA 1.157 58.871 58.100 -0.643 0.000 1.179 295 Y CB 0.385 38.010 38.460 -1.392 0.000 0.998 295 Y HN -0.045 nan 8.280 nan 0.000 0.532 296 D N -0.869 119.365 120.400 -0.277 0.000 2.584 296 D HA 0.024 4.664 4.640 -0.000 0.000 0.238 296 D C 0.525 176.855 176.300 0.049 0.000 1.302 296 D CA -0.063 53.910 54.000 -0.047 0.000 0.884 296 D CB 0.083 40.974 40.800 0.152 0.000 1.456 296 D HN 0.316 nan 8.370 nan 0.000 0.528 297 E N 1.775 121.988 120.200 0.022 0.000 2.130 297 E HA -0.242 4.107 4.350 -0.000 0.000 0.196 297 E C 0.918 177.569 176.600 0.086 0.000 0.998 297 E CA 1.194 57.622 56.400 0.047 0.000 0.806 297 E CB 0.277 29.991 29.700 0.023 0.000 0.738 297 E HN 0.304 nan 8.360 nan 0.000 0.459 298 N N 0.549 119.306 118.700 0.095 0.000 2.188 298 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 298 N C 1.898 177.505 175.510 0.161 0.000 1.018 298 N CA 0.779 53.899 53.050 0.116 0.000 0.858 298 N CB -0.360 38.192 38.487 0.108 0.000 0.989 298 N HN 0.212 nan 8.380 nan 0.000 0.426 299 L N 1.739 123.079 121.223 0.195 0.000 2.046 299 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 299 L C 1.825 178.851 176.870 0.260 0.000 1.077 299 L CA 1.665 56.655 54.840 0.251 0.000 0.747 299 L CB -1.023 41.211 42.059 0.291 0.000 0.896 299 L HN 0.063 nan 8.230 nan 0.000 0.432 300 N N -0.529 118.298 118.700 0.212 0.000 2.120 300 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 300 N C 1.627 177.253 175.510 0.193 0.000 1.024 300 N CA 1.496 54.661 53.050 0.192 0.000 0.852 300 N CB -0.144 38.424 38.487 0.134 0.000 1.003 300 N HN 0.368 nan 8.380 nan 0.000 0.424 301 N N 0.540 119.329 118.700 0.147 0.000 2.142 301 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 301 N C 1.168 176.733 175.510 0.093 0.000 1.023 301 N CA 0.756 53.871 53.050 0.109 0.000 0.852 301 N CB -0.628 37.911 38.487 0.087 0.000 0.998 301 N HN 0.317 nan 8.380 nan 0.000 0.424 302 N N 0.550 119.329 118.700 0.132 0.000 2.120 302 N HA -0.112 4.627 4.740 -0.000 0.000 0.188 302 N C 1.590 177.091 175.510 -0.014 0.000 1.024 302 N CA 0.525 53.618 53.050 0.072 0.000 0.852 302 N CB -0.605 38.023 38.487 0.236 0.000 1.003 302 N HN 0.193 nan 8.380 nan 0.000 0.424 303 F N 2.062 122.073 119.950 0.102 0.000 2.102 303 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 303 F C 2.076 177.951 175.800 0.126 0.000 1.105 303 F CA 1.430 59.547 58.000 0.195 0.000 1.239 303 F CB 0.022 39.141 39.000 0.199 0.000 0.991 303 F HN -0.056 nan 8.300 nan 0.000 0.474 304 K N -0.517 120.034 120.400 0.252 0.000 2.063 304 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 304 K C 2.075 178.646 176.600 -0.048 0.000 1.048 304 K CA 1.714 58.075 56.287 0.123 0.000 0.928 304 K CB -0.357 32.209 32.500 0.110 0.000 0.713 304 K HN 0.251 nan 8.250 nan 0.000 0.442 305 Q N 0.537 120.241 119.800 -0.159 0.000 2.119 305 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 305 Q C 1.742 177.447 176.000 -0.491 0.000 0.972 305 Q CA 1.241 56.857 55.803 -0.312 0.000 0.847 305 Q CB -0.307 28.209 28.738 -0.370 0.000 0.903 305 Q HN 0.286 nan 8.270 nan 0.000 0.433 306 F N 0.687 120.134 119.950 -0.839 0.000 2.069 306 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 306 F C 1.765 177.342 175.800 -0.371 0.000 1.113 306 F CA 1.916 59.502 58.000 -0.691 0.000 1.214 306 F CB -0.559 38.001 39.000 -0.733 0.000 0.978 306 F HN 0.166 nan 8.300 nan 0.000 0.474 307 N N 0.779 119.245 118.700 -0.391 0.000 2.104 307 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 307 N C 1.483 176.861 175.510 -0.220 0.000 1.024 307 N CA 1.712 54.568 53.050 -0.322 0.000 0.853 307 N CB -0.629 37.796 38.487 -0.103 0.000 1.008 307 N HN 0.372 nan 8.380 nan 0.000 0.424 308 D N 0.407 120.711 120.400 -0.160 0.000 2.144 308 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 308 D C 1.466 177.710 176.300 -0.094 0.000 0.978 308 D CA 0.691 54.630 54.000 -0.100 0.000 0.833 308 D CB -0.431 40.327 40.800 -0.069 0.000 0.961 308 D HN 0.210 nan 8.370 nan 0.000 0.470 309 N N 0.390 119.021 118.700 -0.114 0.000 2.223 309 N HA -0.068 4.672 4.740 -0.000 0.000 0.185 309 N C 1.711 177.228 175.510 0.012 0.000 1.016 309 N CA 0.244 53.287 53.050 -0.012 0.000 0.863 309 N CB -0.338 38.172 38.487 0.039 0.000 0.983 309 N HN 0.260 nan 8.380 nan 0.000 0.429 310 L N -0.019 121.125 121.223 -0.132 0.000 2.642 310 L HA -0.125 4.215 4.340 -0.000 0.000 0.236 310 L C 0.168 176.966 176.870 -0.121 0.000 1.169 310 L CA 0.788 55.553 54.840 -0.125 0.000 0.851 310 L CB -0.241 41.657 42.059 -0.268 0.000 0.968 310 L HN 0.197 nan 8.230 nan 0.000 0.453 320 A N 1.466 124.357 122.820 0.118 0.000 2.371 320 A HA 0.629 4.949 4.320 -0.000 0.000 0.257 320 A C -0.589 177.246 177.584 0.419 0.000 1.089 320 A CA 0.034 52.223 52.037 0.252 0.000 0.794 320 A CB 0.727 19.906 19.000 0.298 0.000 1.029 320 A HN 0.234 nan 8.150 nan 0.000 0.488 321 V N 1.440 121.589 119.914 0.391 0.000 2.638 321 V HA 0.707 4.826 4.120 -0.000 0.000 0.306 321 V C 0.624 176.827 176.094 0.182 0.000 1.052 321 V CA 0.064 62.524 62.300 0.267 0.000 0.885 321 V CB 1.937 33.831 31.823 0.119 0.000 0.999 321 V HN 1.290 nan 8.190 nan 0.000 0.424 322 G N 3.276 111.986 108.800 -0.150 0.000 2.600 322 G HA2 0.834 4.794 3.960 -0.000 0.000 0.303 322 G HA3 0.834 4.794 3.960 -0.000 0.000 0.303 322 G C -1.188 173.549 174.900 -0.272 0.000 1.253 322 G CA -0.751 44.191 45.100 -0.263 0.000 0.974 322 G HN 0.760 nan 8.290 nan 0.000 0.483 323 K N -1.206 119.064 120.400 -0.215 0.000 2.477 323 K HA 0.820 5.139 4.320 -0.000 0.000 0.255 323 K C -1.967 174.494 176.600 -0.232 0.000 0.952 323 K CA -0.916 55.250 56.287 -0.203 0.000 0.826 323 K CB 2.678 35.102 32.500 -0.127 0.000 1.331 323 K HN 0.624 nan 8.250 nan 0.000 0.437 324 V N 0.666 120.416 119.914 -0.273 0.000 3.178 324 V HA 0.450 4.570 4.120 -0.000 0.000 0.302 324 V C -1.874 173.978 176.094 -0.402 0.000 1.262 324 V CA -0.888 61.190 62.300 -0.370 0.000 1.030 324 V CB 2.553 34.061 31.823 -0.524 0.000 1.074 324 V HN 0.809 nan 8.190 nan 0.000 0.438 325 K N 3.642 123.810 120.400 -0.387 0.000 2.182 325 K HA 0.538 4.858 4.320 -0.000 0.000 0.262 325 K C -1.489 174.823 176.600 -0.481 0.000 0.957 325 K CA -0.168 55.936 56.287 -0.305 0.000 0.842 325 K CB 1.736 34.179 32.500 -0.096 0.000 1.099 325 K HN 0.482 nan 8.250 nan 0.000 0.438 326 F N 1.210 121.104 119.950 -0.092 0.000 2.385 326 F HA 0.239 4.766 4.527 -0.000 0.000 0.360 326 F C 0.293 176.100 175.800 0.011 0.000 1.122 326 F CA -0.927 57.049 58.000 -0.041 0.000 1.090 326 F CB 1.289 40.240 39.000 -0.082 0.000 1.150 326 F HN 0.006 nan 8.300 nan 0.000 0.472 327 V N 3.684 123.713 119.914 0.192 0.000 2.334 327 V HA 0.230 4.350 4.120 -0.000 0.000 0.281 327 V C -0.321 175.877 176.094 0.173 0.000 1.016 327 V CA -1.034 61.360 62.300 0.158 0.000 0.832 327 V CB 1.072 32.957 31.823 0.104 0.000 0.999 327 V HN 0.793 nan 8.190 nan 0.000 0.439 328 D N 5.111 125.618 120.400 0.178 0.000 2.708 328 D HA -0.172 4.467 4.640 -0.000 0.000 0.236 328 D C 0.953 177.360 176.300 0.178 0.000 1.146 328 D CA 0.838 54.931 54.000 0.156 0.000 0.662 328 D CB -0.354 40.514 40.800 0.113 0.000 1.059 328 D HN 0.852 nan 8.370 nan 0.000 0.428 329 K N -2.713 117.845 120.400 0.265 0.000 3.547 329 K HA -0.255 4.065 4.320 -0.000 0.000 0.309 329 K C 0.483 177.277 176.600 0.322 0.000 1.324 329 K CA 1.460 57.912 56.287 0.274 0.000 0.988 329 K CB -1.522 31.046 32.500 0.114 0.000 1.261 329 K HN 0.591 nan 8.250 nan 0.000 0.444 330 K N 2.182 122.769 120.400 0.311 0.000 2.213 330 K HA 0.270 4.590 4.320 -0.000 0.000 0.270 330 K C -2.501 174.264 176.600 0.274 0.000 1.002 330 K CA -1.998 54.454 56.287 0.276 0.000 0.868 330 K CB 1.660 34.255 32.500 0.159 0.000 1.093 330 K HN -0.240 nan 8.250 nan 0.000 0.454 331 P HA -0.010 nan 4.420 nan 0.000 0.271 331 P C -1.575 175.685 177.300 -0.067 0.000 1.216 331 P CA 0.078 63.136 63.100 -0.070 0.000 0.776 331 P CB 0.927 32.597 31.700 -0.049 0.000 0.881 332 Q N 0.933 120.643 119.800 -0.150 0.000 2.511 332 Q HA 0.531 4.871 4.340 -0.000 0.000 0.289 332 Q C -0.872 175.063 176.000 -0.108 0.000 1.021 332 Q CA -1.185 54.571 55.803 -0.078 0.000 0.785 332 Q CB 1.573 30.294 28.738 -0.028 0.000 1.472 332 Q HN 0.199 nan 8.270 nan 0.000 0.411 333 R N -0.039 120.426 120.500 -0.057 0.000 3.209 333 R HA -0.190 4.150 4.340 -0.000 0.000 0.252 333 R C -0.840 175.411 176.300 -0.081 0.000 0.958 333 R CA 0.204 56.276 56.100 -0.047 0.000 0.651 333 R CB -1.795 28.485 30.300 -0.032 0.000 1.142 333 R HN 0.610 nan 8.270 nan 0.000 0.441 334 L N 0.484 121.656 121.223 -0.085 0.000 2.367 334 L HA 0.328 4.668 4.340 -0.000 0.000 0.275 334 L C -0.179 176.638 176.870 -0.087 0.000 1.129 334 L CA 0.103 54.851 54.840 -0.155 0.000 0.839 334 L CB 1.506 43.409 42.059 -0.260 0.000 1.133 334 L HN 0.035 nan 8.230 nan 0.000 0.453 335 V N 6.076 125.931 119.914 -0.099 0.000 2.483 335 V HA 0.501 4.621 4.120 -0.000 0.000 0.297 335 V C -0.554 175.526 176.094 -0.024 0.000 1.027 335 V CA -0.640 61.643 62.300 -0.028 0.000 0.855 335 V CB 1.868 33.689 31.823 -0.004 0.000 0.995 335 V HN 0.563 nan 8.190 nan 0.000 0.424 336 V N 3.632 123.567 119.914 0.034 0.000 2.495 336 V HA 0.540 4.660 4.120 -0.000 0.000 0.298 336 V C -0.717 175.471 176.094 0.157 0.000 1.031 336 V CA -0.687 61.686 62.300 0.122 0.000 0.871 336 V CB 2.055 33.963 31.823 0.143 0.000 0.988 336 V HN 0.785 nan 8.190 nan 0.000 0.432 337 D N 4.149 124.652 120.400 0.171 0.000 2.256 337 D HA 0.496 5.136 4.640 -0.000 0.000 0.240 337 D C -0.697 175.711 176.300 0.180 0.000 1.062 337 D CA -0.121 53.971 54.000 0.152 0.000 0.832 337 D CB 2.819 43.687 40.800 0.113 0.000 1.135 337 D HN 0.401 nan 8.370 nan 0.000 0.484 338 L N 4.533 125.854 121.223 0.164 0.000 2.401 338 L HA 0.326 4.666 4.340 -0.000 0.000 0.263 338 L C -2.616 174.317 176.870 0.106 0.000 1.004 338 L CA -1.763 53.169 54.840 0.153 0.000 0.881 338 L CB 1.993 44.164 42.059 0.186 0.000 1.219 338 L HN 0.029 nan 8.230 nan 0.000 0.441 339 P HA 0.289 nan 4.420 nan 0.000 0.280 339 P C -0.884 176.430 177.300 0.025 0.000 1.244 339 P CA -0.016 63.104 63.100 0.034 0.000 0.784 339 P CB 1.192 32.900 31.700 0.015 0.000 0.913 340 I N -1.344 119.228 120.570 0.004 0.000 3.002 340 I HA 0.608 4.777 4.170 -0.000 0.000 0.310 340 I C -0.162 175.870 176.117 -0.142 0.000 1.087 340 I CA -1.284 60.037 61.300 0.036 0.000 1.017 340 I CB 1.803 39.910 38.000 0.179 0.000 1.226 340 I HN 0.044 nan 8.210 nan 0.000 0.443 341 D N 1.047 121.319 120.400 -0.213 0.000 2.369 341 D HA 0.137 4.777 4.640 -0.000 0.000 0.241 341 D C -0.651 175.282 176.300 -0.613 0.000 1.271 341 D CA 0.231 53.896 54.000 -0.558 0.000 0.942 341 D CB 0.362 40.764 40.800 -0.664 0.000 1.129 341 D HN 0.442 nan 8.370 nan 0.000 0.476 342 Y N 1.332 121.442 120.300 -0.317 0.000 2.604 342 Y HA 0.102 4.652 4.550 -0.000 0.000 0.341 342 Y C -0.225 175.559 175.900 -0.194 0.000 1.249 342 Y CA -0.133 57.859 58.100 -0.180 0.000 1.926 342 Y CB -1.210 37.182 38.460 -0.114 0.000 1.941 342 Y HN 0.137 nan 8.280 nan 0.000 0.426 343 Y N 0.170 120.531 120.300 0.102 0.000 2.298 343 Y HA 0.441 4.991 4.550 -0.000 0.000 0.329 343 Y C 1.342 177.288 175.900 0.075 0.000 1.293 343 Y CA -0.619 57.524 58.100 0.071 0.000 1.388 343 Y CB 0.526 39.009 38.460 0.038 0.000 1.309 343 Y HN 0.443 nan 8.280 nan 0.000 0.544 344 G N 0.269 109.224 108.800 0.258 0.000 2.653 344 G HA2 0.063 4.023 3.960 -0.000 0.000 0.265 344 G HA3 0.063 4.023 3.960 -0.000 0.000 0.265 344 G C 0.421 175.399 174.900 0.130 0.000 1.237 344 G CA -0.479 44.713 45.100 0.153 0.000 0.946 344 G HN 0.618 nan 8.290 nan 0.000 0.522 345 Q N -0.448 119.404 119.800 0.086 0.000 2.172 345 Q HA -0.089 4.250 4.340 -0.000 0.000 0.200 345 Q C 2.898 178.921 176.000 0.039 0.000 0.964 345 Q CA 1.391 57.233 55.803 0.064 0.000 0.855 345 Q CB -0.508 28.258 28.738 0.047 0.000 0.918 345 Q HN 0.570 nan 8.270 nan 0.000 0.444 346 A N 1.178 124.018 122.820 0.032 0.000 1.877 346 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 346 A C 2.067 179.643 177.584 -0.013 0.000 1.186 346 A CA 1.818 53.861 52.037 0.010 0.000 0.620 346 A CB -0.492 18.514 19.000 0.010 0.000 0.822 346 A HN 0.320 nan 8.150 nan 0.000 0.443 347 E N -0.474 119.714 120.200 -0.021 0.000 2.110 347 E HA -0.127 4.222 4.350 -0.000 0.000 0.193 347 E C 2.019 178.548 176.600 -0.120 0.000 0.988 347 E CA 1.888 58.213 56.400 -0.125 0.000 0.804 347 E CB -0.448 29.111 29.700 -0.234 0.000 0.745 347 E HN 0.553 nan 8.360 nan 0.000 0.458 348 T N 0.693 115.237 114.554 -0.018 0.000 2.684 348 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 348 T C 1.837 176.543 174.700 0.010 0.000 1.036 348 T CA 1.473 63.586 62.100 0.022 0.000 1.148 348 T CB -0.265 68.651 68.868 0.080 0.000 0.863 348 T HN 0.176 nan 8.240 nan 0.000 0.436 349 I N 1.114 121.686 120.570 0.002 0.000 2.163 349 I HA -0.163 4.007 4.170 -0.000 0.000 0.243 349 I C 2.944 179.061 176.117 0.000 0.000 1.085 349 I CA 1.506 62.806 61.300 0.001 0.000 1.347 349 I CB -0.950 37.047 38.000 -0.004 0.000 1.044 349 I HN 0.336 nan 8.210 nan 0.000 0.408 350 G N 1.263 110.049 108.800 -0.023 0.000 2.440 350 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 350 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 350 G C 1.689 176.586 174.900 -0.005 0.000 1.154 350 G CA 0.750 45.835 45.100 -0.025 0.000 0.767 350 G HN 0.333 nan 8.290 nan 0.000 0.552 351 I N 1.532 122.079 120.570 -0.037 0.000 2.163 351 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 351 I C 3.262 179.432 176.117 0.089 0.000 1.085 351 I CA 1.830 63.133 61.300 0.006 0.000 1.347 351 I CB -0.641 37.337 38.000 -0.037 0.000 1.044 351 I HN 0.348 nan 8.210 nan 0.000 0.408 352 T N -1.435 113.162 114.554 0.072 0.000 2.746 352 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 352 T C 1.802 176.555 174.700 0.089 0.000 1.039 352 T CA 1.271 63.425 62.100 0.090 0.000 1.142 352 T CB -0.558 68.350 68.868 0.067 0.000 0.866 352 T HN 0.396 nan 8.240 nan 0.000 0.444 353 Q N -0.335 119.510 119.800 0.075 0.000 2.096 353 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 353 Q C 2.089 178.147 176.000 0.095 0.000 0.982 353 Q CA 1.959 57.804 55.803 0.070 0.000 0.850 353 Q CB -0.378 28.395 28.738 0.058 0.000 0.901 353 Q HN 0.735 nan 8.270 nan 0.000 0.422 354 Y N 0.183 120.485 120.300 0.004 0.000 2.220 354 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 354 Y C 2.030 177.951 175.900 0.035 0.000 1.129 354 Y CA 0.961 59.062 58.100 0.001 0.000 1.161 354 Y CB -0.066 38.376 38.460 -0.031 0.000 0.997 354 Y HN -0.161 nan 8.280 nan 0.000 0.522 355 V N -0.453 119.506 119.914 0.076 0.000 2.427 355 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 355 V C 2.221 178.369 176.094 0.090 0.000 1.051 355 V CA 2.355 64.713 62.300 0.097 0.000 1.048 355 V CB -1.060 30.889 31.823 0.209 0.000 0.666 355 V HN 0.465 nan 8.190 nan 0.000 0.456 356 T N -0.369 114.228 114.554 0.072 0.000 2.720 356 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 356 T C 1.866 176.566 174.700 -0.000 0.000 1.037 356 T CA 1.897 64.040 62.100 0.071 0.000 1.144 356 T CB -0.234 68.675 68.868 0.068 0.000 0.864 356 T HN 0.683 nan 8.240 nan 0.000 0.444 357 E N 0.492 120.644 120.200 -0.081 0.000 2.077 357 E HA -0.210 4.139 4.350 -0.000 0.000 0.193 357 E C 2.233 178.714 176.600 -0.197 0.000 0.989 357 E CA 0.968 57.281 56.400 -0.144 0.000 0.800 357 E CB 0.013 29.602 29.700 -0.186 0.000 0.746 357 E HN 0.369 nan 8.360 nan 0.000 0.452 358 Q N 0.061 119.722 119.800 -0.232 0.000 2.119 358 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 358 Q C 2.135 178.057 176.000 -0.130 0.000 0.972 358 Q CA 1.290 57.034 55.803 -0.099 0.000 0.847 358 Q CB -0.424 28.320 28.738 0.009 0.000 0.903 358 Q HN 0.380 nan 8.270 nan 0.000 0.433 359 A N 1.829 124.563 122.820 -0.144 0.000 1.902 359 A HA -0.208 4.111 4.320 -0.000 0.000 0.217 359 A C 1.902 179.353 177.584 -0.223 0.000 1.181 359 A CA 1.539 53.375 52.037 -0.336 0.000 0.623 359 A CB -0.492 18.498 19.000 -0.017 0.000 0.818 359 A HN 0.300 nan 8.150 nan 0.000 0.443 360 N N -0.171 118.475 118.700 -0.090 0.000 2.149 360 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 360 N C 1.674 177.073 175.510 -0.184 0.000 1.019 360 N CA 1.703 54.714 53.050 -0.066 0.000 0.857 360 N CB -0.310 38.144 38.487 -0.054 0.000 0.997 360 N HN 0.686 nan 8.380 nan 0.000 0.426 361 K N -0.561 119.632 120.400 -0.345 0.000 2.062 361 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 361 K C 0.954 177.144 176.600 -0.683 0.000 1.051 361 K CA 1.089 57.026 56.287 -0.583 0.000 0.941 361 K CB 0.062 32.039 32.500 -0.871 0.000 0.719 361 K HN 0.164 nan 8.250 nan 0.000 0.440 362 Y N -1.977 118.079 120.300 -0.406 0.000 2.462 362 Y HA 0.166 4.715 4.550 -0.000 0.000 0.253 362 Y C 0.575 176.257 175.900 -0.364 0.000 1.095 362 Y CA -0.195 57.618 58.100 -0.479 0.000 1.283 362 Y CB 0.729 38.774 38.460 -0.691 0.000 1.138 362 Y HN -0.029 nan 8.280 nan 0.000 0.522 363 F N -0.334 119.559 119.950 -0.094 0.000 2.729 363 F HA 0.165 4.692 4.527 -0.000 0.000 0.315 363 F C 1.531 177.332 175.800 0.002 0.000 1.102 363 F CA -1.038 56.864 58.000 -0.162 0.000 1.204 363 F CB -0.249 38.391 39.000 -0.600 0.000 1.052 363 F HN 0.069 nan 8.300 nan 0.000 0.551 364 D N 0.248 120.748 120.400 0.166 0.000 2.221 364 D HA -0.185 4.455 4.640 -0.000 0.000 0.204 364 D C 1.289 177.682 176.300 0.154 0.000 0.982 364 D CA 1.042 55.141 54.000 0.164 0.000 0.857 364 D CB -0.043 40.796 40.800 0.065 0.000 0.934 364 D HN 0.148 nan 8.370 nan 0.000 0.475 365 K N 0.124 120.611 120.400 0.145 0.000 2.487 365 K HA 0.201 4.521 4.320 -0.000 0.000 0.192 365 K C 0.609 177.286 176.600 0.128 0.000 1.027 365 K CA -0.138 56.221 56.287 0.120 0.000 1.054 365 K CB 0.608 33.174 32.500 0.110 0.000 0.824 365 K HN 0.344 nan 8.250 nan 0.000 0.510 366 I N 1.712 122.386 120.570 0.172 0.000 2.315 366 I HA 0.007 4.177 4.170 -0.000 0.000 0.291 366 I C 0.835 177.043 176.117 0.152 0.000 1.006 366 I CA -0.346 61.046 61.300 0.153 0.000 1.265 366 I CB 1.387 39.476 38.000 0.149 0.000 1.387 366 I HN -0.141 nan 8.210 nan 0.000 0.475 367 D N 4.066 124.511 120.400 0.075 0.000 2.104 367 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 367 D C 0.049 176.342 176.300 -0.013 0.000 0.994 367 D CA 1.819 55.836 54.000 0.029 0.000 0.830 367 D CB -0.035 40.771 40.800 0.010 0.000 0.959 367 D HN 0.485 nan 8.370 nan 0.000 0.452 368 N N -0.591 118.107 118.700 -0.004 0.000 2.399 368 N HA 0.377 5.117 4.740 -0.000 0.000 0.284 368 N C -1.092 174.431 175.510 0.021 0.000 1.025 368 N CA -0.773 52.246 53.050 -0.051 0.000 0.885 368 N CB 1.569 40.030 38.487 -0.043 0.000 1.339 368 N HN 0.054 nan 8.380 nan 0.000 0.487 369 Y N -0.896 119.379 120.300 -0.041 0.000 2.597 369 Y HA 0.709 5.259 4.550 -0.000 0.000 0.340 369 Y C -1.238 174.642 175.900 -0.034 0.000 1.097 369 Y CA -1.276 56.781 58.100 -0.071 0.000 1.037 369 Y CB 1.440 39.827 38.460 -0.122 0.000 1.305 369 Y HN 0.501 nan 8.280 nan 0.000 0.463 370 E N 2.792 123.136 120.200 0.241 0.000 2.331 370 E HA 0.673 5.023 4.350 -0.000 0.000 0.275 370 E C -1.909 174.817 176.600 0.210 0.000 0.895 370 E CA -0.979 55.542 56.400 0.203 0.000 0.753 370 E CB 2.874 32.634 29.700 0.099 0.000 1.216 370 E HN 0.738 nan 8.360 nan 0.000 0.434 371 I N 2.144 122.855 120.570 0.234 0.000 2.389 371 I HA 0.394 4.564 4.170 -0.000 0.000 0.288 371 I C -0.613 175.625 176.117 0.201 0.000 0.999 371 I CA -0.957 60.468 61.300 0.208 0.000 1.129 371 I CB 1.564 39.713 38.000 0.248 0.000 1.288 371 I HN 0.345 nan 8.210 nan 0.000 0.444 372 R N 6.550 127.158 120.500 0.180 0.000 2.215 372 R HA 0.570 4.910 4.340 -0.000 0.000 0.336 372 R C -0.807 175.596 176.300 0.172 0.000 0.996 372 R CA -0.196 56.011 56.100 0.179 0.000 0.847 372 R CB 0.810 31.195 30.300 0.142 0.000 1.127 372 R HN 0.545 nan 8.270 nan 0.000 0.465 373 I N 4.124 124.808 120.570 0.190 0.000 2.331 373 I HA 0.328 4.497 4.170 -0.000 0.000 0.292 373 I C 0.041 176.242 176.117 0.140 0.000 0.998 373 I CA -0.388 61.011 61.300 0.164 0.000 1.267 373 I CB 0.965 39.068 38.000 0.172 0.000 1.386 373 I HN 0.541 nan 8.210 nan 0.000 0.476 374 K N 3.873 124.330 120.400 0.096 0.000 2.551 374 K HA 0.569 4.888 4.320 -0.000 0.000 0.269 374 K C -1.782 174.830 176.600 0.019 0.000 0.949 374 K CA -0.985 55.336 56.287 0.057 0.000 0.849 374 K CB 2.187 34.709 32.500 0.037 0.000 1.411 374 K HN 0.457 nan 8.250 nan 0.000 0.432 375 D N 0.266 120.664 120.400 -0.003 0.000 2.567 375 D HA 0.250 4.890 4.640 -0.000 0.000 0.275 375 D C 1.112 177.361 176.300 -0.085 0.000 1.195 375 D CA -0.483 53.440 54.000 -0.129 0.000 1.087 375 D CB 0.079 40.776 40.800 -0.172 0.000 1.165 375 D HN 0.598 nan 8.370 nan 0.000 0.609 376 G N -1.274 107.418 108.800 -0.181 0.000 2.559 376 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 376 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 376 G C 0.923 175.955 174.900 0.219 0.000 1.126 376 G CA 0.306 45.458 45.100 0.086 0.000 0.778 376 G HN 0.381 nan 8.290 nan 0.000 0.543 377 N N -0.429 118.440 118.700 0.283 0.000 2.482 377 N HA 0.110 4.850 4.740 -0.000 0.000 0.179 377 N C 0.905 176.460 175.510 0.075 0.000 1.039 377 N CA 0.597 53.745 53.050 0.164 0.000 0.884 377 N CB 0.334 38.914 38.487 0.155 0.000 1.113 377 N HN 0.687 nan 8.380 nan 0.000 0.440 378 Q N -0.844 118.991 119.800 0.058 0.000 2.776 378 Q HA 0.404 4.744 4.340 -0.000 0.000 0.289 378 Q C -3.324 172.647 176.000 -0.048 0.000 0.912 378 Q CA -1.488 54.308 55.803 -0.011 0.000 0.789 378 Q CB 1.646 30.373 28.738 -0.018 0.000 1.498 378 Q HN -0.221 nan 8.270 nan 0.000 0.408 379 P HA 0.066 nan 4.420 nan 0.000 0.264 379 P C -0.323 176.892 177.300 -0.142 0.000 1.193 379 P CA -0.138 62.818 63.100 -0.240 0.000 0.763 379 P CB 0.565 31.884 31.700 -0.634 0.000 0.810 380 R N 2.053 122.624 120.500 0.118 0.000 2.257 380 R HA 0.503 4.843 4.340 -0.000 0.000 0.195 380 R C 0.434 176.977 176.300 0.406 0.000 0.921 380 R CA 0.303 56.547 56.100 0.240 0.000 1.069 380 R CB 0.042 30.442 30.300 0.167 0.000 1.115 380 R HN 0.516 nan 8.270 nan 0.000 0.571 381 A N 0.717 123.794 122.820 0.427 0.000 2.612 381 A HA 0.626 4.946 4.320 -0.000 0.000 0.293 381 A C -1.950 175.842 177.584 0.347 0.000 1.075 381 A CA -0.616 51.608 52.037 0.312 0.000 0.680 381 A CB 1.481 20.571 19.000 0.150 0.000 1.279 381 A HN 0.055 nan 8.150 nan 0.000 0.411 382 L N 1.348 122.699 121.223 0.213 0.000 2.409 382 L HA 0.797 5.137 4.340 -0.000 0.000 0.272 382 L C -1.516 175.440 176.870 0.143 0.000 0.980 382 L CA -0.231 54.736 54.840 0.212 0.000 0.826 382 L CB 1.353 43.539 42.059 0.212 0.000 1.268 382 L HN 0.588 nan 8.230 nan 0.000 0.407 383 I N 4.372 125.041 120.570 0.166 0.000 2.389 383 I HA 0.627 4.797 4.170 -0.000 0.000 0.288 383 I C -0.359 175.851 176.117 0.155 0.000 0.999 383 I CA -0.262 61.135 61.300 0.162 0.000 1.129 383 I CB 1.849 39.982 38.000 0.221 0.000 1.288 383 I HN 0.755 nan 8.210 nan 0.000 0.444 384 S N 5.012 120.743 115.700 0.051 0.000 2.595 384 S HA 0.822 5.292 4.470 -0.000 0.000 0.281 384 S C -0.935 173.515 174.600 -0.250 0.000 1.117 384 S CA -0.934 57.224 58.200 -0.069 0.000 0.873 384 S CB 2.658 65.835 63.200 -0.039 0.000 1.108 384 S HN 0.548 nan 8.310 nan 0.000 0.477 385 K N 0.894 121.001 120.400 -0.489 0.000 2.513 385 K HA 0.650 4.970 4.320 -0.000 0.000 0.251 385 K C -0.726 175.660 176.600 -0.358 0.000 0.939 385 K CA -0.101 55.867 56.287 -0.532 0.000 0.793 385 K CB 1.932 33.794 32.500 -1.062 0.000 1.241 385 K HN 1.022 nan 8.250 nan 0.000 0.431 386 T N -0.548 113.881 114.554 -0.208 0.000 2.910 386 T HA 0.368 4.718 4.350 -0.000 0.000 0.287 386 T C 0.852 175.492 174.700 -0.101 0.000 1.050 386 T CA -0.837 61.183 62.100 -0.134 0.000 1.011 386 T CB 1.447 70.258 68.868 -0.094 0.000 1.195 386 T HN 0.611 nan 8.240 nan 0.000 0.540 387 K N 0.117 120.477 120.400 -0.067 0.000 2.103 387 K HA -0.146 4.173 4.320 -0.000 0.000 0.207 387 K C 0.627 177.203 176.600 -0.039 0.000 1.048 387 K CA 2.077 58.338 56.287 -0.043 0.000 0.930 387 K CB -0.430 32.052 32.500 -0.030 0.000 0.716 387 K HN 0.815 nan 8.250 nan 0.000 0.444 388 D N 0.039 120.413 120.400 -0.044 0.000 2.460 388 D HA 0.049 4.689 4.640 -0.000 0.000 0.229 388 D C -0.691 175.584 176.300 -0.041 0.000 1.170 388 D CA -0.175 53.803 54.000 -0.037 0.000 0.827 388 D CB 0.184 40.963 40.800 -0.034 0.000 0.973 388 D HN -0.074 nan 8.370 nan 0.000 0.496 389 D N 0.963 121.332 120.400 -0.052 0.000 2.274 389 D HA 0.124 4.764 4.640 -0.000 0.000 0.239 389 D C 1.050 177.327 176.300 -0.038 0.000 1.104 389 D CA -0.394 53.574 54.000 -0.053 0.000 0.840 389 D CB 1.706 42.456 40.800 -0.082 0.000 1.100 389 D HN -0.017 nan 8.370 nan 0.000 0.477 390 K N 1.622 122.006 120.400 -0.027 0.000 2.002 390 K HA -0.121 4.198 4.320 -0.000 0.000 0.209 390 K C 0.843 177.436 176.600 -0.012 0.000 1.048 390 K CA 1.110 57.387 56.287 -0.016 0.000 0.930 390 K CB 0.151 32.644 32.500 -0.013 0.000 0.714 390 K HN 0.598 nan 8.250 nan 0.000 0.438 391 E N 0.746 120.937 120.200 -0.014 0.000 2.359 391 E HA 0.346 4.696 4.350 -0.000 0.000 0.266 391 E C -2.855 173.735 176.600 -0.016 0.000 0.920 391 E CA -2.761 53.638 56.400 -0.003 0.000 0.788 391 E CB 1.562 31.264 29.700 0.004 0.000 1.279 391 E HN -0.207 nan 8.360 nan 0.000 0.438 392 P HA -0.004 nan 4.420 nan 0.000 0.269 392 P C -0.832 176.468 177.300 -0.000 0.000 1.209 392 P CA -0.069 63.025 63.100 -0.010 0.000 0.776 392 P CB 0.548 32.310 31.700 0.104 0.000 0.876 393 Q N 1.125 120.913 119.800 -0.019 0.000 2.241 393 Q HA 0.439 4.778 4.340 -0.000 0.000 0.254 393 Q C -0.502 175.514 176.000 0.027 0.000 0.917 393 Q CA -0.730 55.071 55.803 -0.003 0.000 0.919 393 Q CB 1.760 30.484 28.738 -0.023 0.000 1.237 393 Q HN 0.213 nan 8.270 nan 0.000 0.434 394 V N 2.422 122.355 119.914 0.033 0.000 2.487 394 V HA 0.269 4.389 4.120 -0.000 0.000 0.298 394 V C -0.829 175.290 176.094 0.043 0.000 1.028 394 V CA -0.787 61.539 62.300 0.043 0.000 0.860 394 V CB 1.492 33.336 31.823 0.034 0.000 0.991 394 V HN 0.735 nan 8.190 nan 0.000 0.427 395 H N 5.089 124.106 119.070 -0.090 0.000 2.547 395 H HA 0.628 5.184 4.556 -0.001 0.000 0.342 395 H C -1.037 174.158 175.328 -0.222 0.000 1.048 395 H CA -0.767 55.170 56.048 -0.185 0.000 1.204 395 H CB 1.224 30.809 29.762 -0.295 0.000 1.493 395 H HN 0.465 nan 8.280 nan 0.000 0.511 396 I N 6.246 126.401 120.570 -0.693 0.000 2.321 396 I HA 0.109 4.278 4.170 -0.000 0.000 0.291 396 I C -0.277 175.432 176.117 -0.680 0.000 0.998 396 I CA -0.590 60.431 61.300 -0.464 0.000 1.227 396 I CB 0.027 37.904 38.000 -0.205 0.000 1.368 396 I HN 0.654 nan 8.210 nan 0.000 0.466 397 Y N 3.688 123.844 120.300 -0.240 0.000 2.411 397 Y HA 0.116 4.666 4.550 -0.001 0.000 0.333 397 Y C 1.529 177.403 175.900 -0.043 0.000 1.186 397 Y CA 0.155 58.211 58.100 -0.075 0.000 1.381 397 Y CB 0.751 39.255 38.460 0.073 0.000 1.273 397 Y HN 0.642 nan 8.280 nan 0.000 0.546 398 S N 2.271 118.064 115.700 0.155 0.000 2.608 398 S HA 0.170 4.639 4.470 -0.000 0.000 0.261 398 S C 0.194 174.864 174.600 0.115 0.000 1.314 398 S CA -1.133 57.128 58.200 0.101 0.000 0.992 398 S CB 0.503 63.759 63.200 0.093 0.000 0.935 398 S HN 0.653 nan 8.310 nan 0.000 0.564 399 N N 0.000 118.748 118.700 0.079 0.000 1.763 399 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 399 N CA 0.000 53.091 53.050 0.069 0.000 0.885 399 N CB 0.000 38.518 38.487 0.052 0.000 1.341 399 N HN 0.000 nan 8.380 nan 0.000 0.667