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 2qyn_1_B DATA FIRST_RESID 88 DATA SEQUENCE QEDVLAKELE DVNKWGLHVF RIAELSGNRP LTVIMHTIFQ ERDLLKTFKI DATA SEQUENCE PVDTLITYLM TLEDHYHADV AYHNNIHAAD VVQSTHVLLS TPALEAVFTD DATA SEQUENCE LEILAAIFAS AIHDVDHPGV SNQFLINTNS ELALMYNDSS VLENHHLAVG DATA SEQUENCE FKLLQEENCD IFQNLTKKQR QSLRKMVIDI VLATDMSKHM NLLADLKTMV DATA SEQUENCE ETKKVTSSGV LLLDNYSDRI QVLQNMVHCA DLSNPTKPLQ LYRQWTDRIM DATA SEQUENCE EEFFRQGDRE RERGMEISPM CDKHNASVEK SQVGFIDYIV HPLWETWADL DATA SEQUENCE VHPDAQDILD TLEDNREWYQ STIPQ 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 88 Q HA 0.000 nan 4.340 nan 0.000 0.214 88 Q C 0.000 175.989 176.000 -0.019 0.000 1.003 88 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 88 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 89 E N 1.035 121.224 120.200 -0.017 0.000 2.204 89 E HA -0.131 4.206 4.350 -0.022 0.000 0.194 89 E C 0.733 177.320 176.600 -0.021 0.000 0.989 89 E CA 1.206 57.595 56.400 -0.018 0.000 0.824 89 E CB 0.192 29.883 29.700 -0.015 0.000 0.756 89 E HN 0.366 nan 8.360 nan 0.000 0.477 90 D N 0.390 120.778 120.400 -0.020 0.000 2.149 90 D HA -0.093 4.534 4.640 -0.022 0.000 0.201 90 D C 2.105 178.389 176.300 -0.026 0.000 0.972 90 D CA 0.782 54.770 54.000 -0.021 0.000 0.835 90 D CB 0.140 40.928 40.800 -0.019 0.000 0.966 90 D HN 0.055 nan 8.370 nan 0.000 0.476 91 V N 1.465 121.363 119.914 -0.028 0.000 2.379 91 V HA -0.187 3.920 4.120 -0.022 0.000 0.245 91 V C 2.471 178.542 176.094 -0.038 0.000 1.044 91 V CA 0.873 63.152 62.300 -0.035 0.000 1.036 91 V CB -0.432 31.371 31.823 -0.034 0.000 0.664 91 V HN 0.097 nan 8.190 nan 0.000 0.453 92 L N 1.319 122.523 121.223 -0.032 0.000 1.994 92 L HA -0.099 4.228 4.340 -0.022 0.000 0.208 92 L C 2.492 179.342 176.870 -0.034 0.000 1.071 92 L CA 2.512 57.333 54.840 -0.031 0.000 0.745 92 L CB -1.081 40.962 42.059 -0.026 0.000 0.892 92 L HN 0.218 nan 8.230 nan 0.000 0.431 93 A N -0.825 121.976 122.820 -0.032 0.000 1.978 93 A HA -0.287 4.020 4.320 -0.022 0.000 0.220 93 A C 2.458 180.023 177.584 -0.031 0.000 1.170 93 A CA 2.081 54.098 52.037 -0.033 0.000 0.636 93 A CB -0.672 18.309 19.000 -0.031 0.000 0.810 93 A HN 0.560 nan 8.150 nan 0.000 0.448 94 K N -0.601 119.779 120.400 -0.033 0.000 2.057 94 K HA -0.140 4.167 4.320 -0.022 0.000 0.206 94 K C 1.829 178.404 176.600 -0.042 0.000 1.050 94 K CA 1.324 57.590 56.287 -0.036 0.000 0.935 94 K CB -0.093 32.382 32.500 -0.041 0.000 0.715 94 K HN 0.377 nan 8.250 nan 0.000 0.439 95 E N 0.990 121.159 120.200 -0.052 0.000 2.077 95 E HA -0.169 4.168 4.350 -0.022 0.000 0.193 95 E C 2.024 178.609 176.600 -0.025 0.000 0.989 95 E CA 0.916 57.281 56.400 -0.058 0.000 0.800 95 E CB -0.174 29.490 29.700 -0.059 0.000 0.746 95 E HN 0.379 nan 8.360 nan 0.000 0.452 96 L N 1.076 122.286 121.223 -0.022 0.000 2.450 96 L HA -0.143 4.184 4.340 -0.022 0.000 0.224 96 L C 2.003 178.874 176.870 0.002 0.000 1.149 96 L CA 0.752 55.584 54.840 -0.012 0.000 0.816 96 L CB -0.410 41.633 42.059 -0.027 0.000 0.932 96 L HN 0.091 nan 8.230 nan 0.000 0.449 97 E N -0.020 120.180 120.200 -0.000 0.000 2.338 97 E HA -0.159 4.179 4.350 -0.022 0.000 0.197 97 E C 0.525 177.145 176.600 0.033 0.000 1.007 97 E CA 0.653 57.060 56.400 0.012 0.000 0.849 97 E CB 0.037 29.738 29.700 0.003 0.000 0.774 97 E HN 0.537 nan 8.360 nan 0.000 0.506 98 D N 0.439 120.862 120.400 0.039 0.000 2.424 98 D HA -0.008 4.619 4.640 -0.022 0.000 0.220 98 D C 1.433 177.785 176.300 0.086 0.000 1.150 98 D CA 0.035 54.074 54.000 0.065 0.000 0.831 98 D CB 0.868 41.711 40.800 0.072 0.000 0.981 98 D HN -0.019 nan 8.370 nan 0.000 0.500 99 V N 1.401 121.364 119.914 0.081 0.000 2.688 99 V HA -0.202 3.905 4.120 -0.022 0.000 0.256 99 V C 1.105 177.325 176.094 0.210 0.000 1.084 99 V CA 1.559 63.922 62.300 0.105 0.000 1.103 99 V CB -0.244 31.615 31.823 0.060 0.000 0.688 99 V HN 0.190 nan 8.190 nan 0.000 0.480 100 N N 0.266 119.084 118.700 0.197 0.000 2.314 100 N HA 0.122 4.849 4.740 -0.022 0.000 0.200 100 N C 0.039 175.637 175.510 0.148 0.000 1.135 100 N CA 0.190 53.359 53.050 0.199 0.000 0.835 100 N CB 0.295 38.879 38.487 0.162 0.000 0.989 100 N HN 0.577 nan 8.380 nan 0.000 0.478 101 K N -0.062 120.429 120.400 0.152 0.000 2.207 101 K HA 0.196 4.503 4.320 -0.022 0.000 0.255 101 K C -0.605 176.116 176.600 0.201 0.000 0.941 101 K CA -0.691 55.695 56.287 0.164 0.000 0.825 101 K CB 1.976 34.553 32.500 0.129 0.000 1.119 101 K HN 0.061 nan 8.250 nan 0.000 0.430 102 W N 2.312 123.620 121.300 0.013 0.000 2.419 102 W HA 0.147 4.803 4.660 -0.008 0.000 0.312 102 W C 0.276 176.788 176.519 -0.011 0.000 1.323 102 W CA 1.041 58.382 57.345 -0.008 0.000 1.293 102 W CB 0.610 30.050 29.460 -0.033 0.000 1.324 102 W HN 0.989 nan 8.180 nan 0.000 0.512 103 G N 4.487 113.152 108.800 -0.225 0.000 2.148 103 G HA2 -0.259 3.688 3.960 -0.022 0.000 0.157 103 G HA3 -0.259 3.688 3.960 -0.022 0.000 0.157 103 G C -0.544 174.283 174.900 -0.122 0.000 1.012 103 G CA -0.373 44.627 45.100 -0.166 0.000 0.677 103 G HN 0.547 nan 8.290 nan 0.000 0.506 104 L N 1.363 122.538 121.223 -0.079 0.000 2.543 104 L HA 0.411 4.738 4.340 -0.022 0.000 0.285 104 L C 0.769 177.635 176.870 -0.006 0.000 1.236 104 L CA 0.029 54.884 54.840 0.025 0.000 0.871 104 L CB 0.109 42.164 42.059 -0.005 0.000 1.121 104 L HN 0.294 nan 8.230 nan 0.000 0.501 105 H N 4.281 123.325 119.070 -0.044 0.000 3.220 105 H HA 0.084 4.638 4.556 -0.003 0.000 0.225 105 H C 1.197 176.480 175.328 -0.075 0.000 1.869 105 H CA 0.434 56.462 56.048 -0.033 0.000 1.428 105 H CB -0.045 29.711 29.762 -0.010 0.000 1.792 105 H HN 0.540 nan 8.280 nan 0.000 0.595 106 V N 0.998 120.853 119.914 -0.097 0.000 2.392 106 V HA -0.310 3.797 4.120 -0.022 0.000 0.249 106 V C 1.467 177.408 176.094 -0.255 0.000 1.059 106 V CA 1.857 64.029 62.300 -0.213 0.000 1.051 106 V CB -0.468 31.163 31.823 -0.319 0.000 0.658 106 V HN 0.519 nan 8.190 nan 0.000 0.455 107 F N 0.445 120.335 119.950 -0.099 0.000 2.146 107 F HA -0.023 4.490 4.527 -0.023 0.000 0.298 107 F C 2.587 178.340 175.800 -0.079 0.000 1.096 107 F CA 2.003 59.917 58.000 -0.143 0.000 1.275 107 F CB -0.725 38.138 39.000 -0.228 0.000 1.008 107 F HN 0.079 nan 8.300 nan 0.000 0.480 108 R N 0.870 121.456 120.500 0.142 0.000 2.081 108 R HA -0.142 4.185 4.340 -0.022 0.000 0.235 108 R C 2.212 178.530 176.300 0.031 0.000 1.131 108 R CA 1.580 57.728 56.100 0.079 0.000 0.960 108 R CB -0.511 29.841 30.300 0.087 0.000 0.856 108 R HN 0.270 nan 8.270 nan 0.000 0.436 109 I N 0.814 121.393 120.570 0.015 0.000 2.264 109 I HA -0.262 3.895 4.170 -0.022 0.000 0.248 109 I C 2.540 178.645 176.117 -0.021 0.000 1.111 109 I CA 1.270 62.562 61.300 -0.014 0.000 1.382 109 I CB -0.416 37.566 38.000 -0.030 0.000 1.060 109 I HN 0.319 nan 8.210 nan 0.000 0.418 110 A N 0.733 123.540 122.820 -0.022 0.000 1.902 110 A HA -0.207 4.100 4.320 -0.022 0.000 0.217 110 A C 2.204 179.785 177.584 -0.005 0.000 1.181 110 A CA 1.625 53.650 52.037 -0.020 0.000 0.623 110 A CB -0.517 18.476 19.000 -0.011 0.000 0.818 110 A HN 0.471 nan 8.150 nan 0.000 0.443 111 E N -0.019 120.186 120.200 0.009 0.000 2.072 111 E HA -0.096 4.241 4.350 -0.022 0.000 0.191 111 E C 1.835 178.431 176.600 -0.006 0.000 0.985 111 E CA 1.076 57.478 56.400 0.002 0.000 0.801 111 E CB -0.307 29.396 29.700 0.005 0.000 0.750 111 E HN 0.617 nan 8.360 nan 0.000 0.452 112 L N 1.069 122.288 121.223 -0.008 0.000 2.291 112 L HA -0.054 4.273 4.340 -0.022 0.000 0.214 112 L C 2.230 179.091 176.870 -0.015 0.000 1.120 112 L CA 0.884 55.716 54.840 -0.013 0.000 0.799 112 L CB -0.202 41.847 42.059 -0.017 0.000 0.925 112 L HN 0.133 nan 8.230 nan 0.000 0.446 113 S N -0.928 114.763 115.700 -0.016 0.000 2.597 113 S HA 0.247 4.704 4.470 -0.022 0.000 0.224 113 S C 1.311 175.902 174.600 -0.015 0.000 0.955 113 S CA 0.180 58.370 58.200 -0.017 0.000 0.933 113 S CB 0.400 63.587 63.200 -0.021 0.000 0.788 113 S HN 0.453 nan 8.310 nan 0.000 0.488 114 G N 2.118 110.911 108.800 -0.013 0.000 2.246 114 G HA2 -0.337 3.610 3.960 -0.022 0.000 0.273 114 G HA3 -0.337 3.610 3.960 -0.022 0.000 0.273 114 G C 0.187 175.080 174.900 -0.013 0.000 1.055 114 G CA 0.059 45.151 45.100 -0.012 0.000 0.851 114 G HN 1.107 nan 8.290 nan 0.000 0.500 115 N N -1.477 117.215 118.700 -0.014 0.000 2.756 115 N HA -0.183 4.544 4.740 -0.022 0.000 0.248 115 N C 0.664 176.159 175.510 -0.025 0.000 1.062 115 N CA 1.456 54.496 53.050 -0.016 0.000 0.696 115 N CB -0.384 38.098 38.487 -0.009 0.000 0.946 115 N HN 0.638 nan 8.380 nan 0.000 0.548 116 R N -0.241 120.240 120.500 -0.031 0.000 2.772 116 R HA 0.258 4.585 4.340 -0.022 0.000 0.358 116 R C -1.760 174.510 176.300 -0.050 0.000 1.143 116 R CA -0.900 55.177 56.100 -0.038 0.000 1.153 116 R CB 0.654 30.938 30.300 -0.027 0.000 1.329 116 R HN 0.358 nan 8.270 nan 0.000 0.615 117 P HA -0.169 nan 4.420 nan 0.000 0.217 117 P C 1.410 178.653 177.300 -0.094 0.000 1.150 117 P CA 0.649 63.701 63.100 -0.081 0.000 0.832 117 P CB 0.433 32.072 31.700 -0.102 0.000 0.787 118 L N 0.123 121.273 121.223 -0.122 0.000 2.017 118 L HA -0.099 4.228 4.340 -0.022 0.000 0.208 118 L C 2.345 179.162 176.870 -0.088 0.000 1.073 118 L CA 2.315 57.074 54.840 -0.134 0.000 0.745 118 L CB -1.736 40.209 42.059 -0.189 0.000 0.894 118 L HN -0.071 nan 8.230 nan 0.000 0.432 119 T N -0.687 113.823 114.554 -0.073 0.000 2.674 119 T HA -0.167 4.170 4.350 -0.022 0.000 0.265 119 T C 1.936 176.630 174.700 -0.010 0.000 1.039 119 T CA 2.106 64.174 62.100 -0.054 0.000 1.150 119 T CB -0.578 68.262 68.868 -0.047 0.000 0.864 119 T HN 0.403 nan 8.240 nan 0.000 0.427 120 V N 0.200 120.112 119.914 -0.004 0.000 2.427 120 V HA -0.031 4.076 4.120 -0.022 0.000 0.248 120 V C 2.238 178.335 176.094 0.005 0.000 1.051 120 V CA 1.370 63.678 62.300 0.015 0.000 1.048 120 V CB -1.006 30.811 31.823 -0.011 0.000 0.666 120 V HN 0.478 nan 8.190 nan 0.000 0.456 121 I N -0.770 119.788 120.570 -0.020 0.000 2.353 121 I HA -0.129 4.028 4.170 -0.022 0.000 0.248 121 I C 2.846 178.965 176.117 0.003 0.000 1.119 121 I CA 1.559 62.844 61.300 -0.025 0.000 1.417 121 I CB -0.299 37.671 38.000 -0.050 0.000 1.078 121 I HN 0.265 nan 8.210 nan 0.000 0.421 122 M N -0.289 119.314 119.600 0.005 0.000 2.132 122 M HA -0.243 4.224 4.480 -0.022 0.000 0.263 122 M C 2.358 178.692 176.300 0.056 0.000 1.065 122 M CA 1.820 57.138 55.300 0.031 0.000 1.122 122 M CB -1.391 31.170 32.600 -0.066 0.000 1.365 122 M HN 0.358 nan 8.290 nan 0.000 0.411 123 H N -0.619 118.388 119.070 -0.105 0.000 2.321 123 H HA -0.130 4.413 4.556 -0.022 0.000 0.300 123 H C 1.705 177.046 175.328 0.023 0.000 1.087 123 H CA 1.803 57.801 56.048 -0.082 0.000 1.319 123 H CB 0.451 30.168 29.762 -0.074 0.000 1.379 123 H HN 0.275 nan 8.280 nan 0.000 0.501 124 T N 0.920 115.511 114.554 0.061 0.000 2.720 124 T HA -0.145 4.192 4.350 -0.022 0.000 0.268 124 T C 2.089 176.804 174.700 0.025 0.000 1.037 124 T CA 1.470 63.558 62.100 -0.021 0.000 1.144 124 T CB -0.160 68.680 68.868 -0.045 0.000 0.864 124 T HN 0.309 nan 8.240 nan 0.000 0.444 125 I N -0.056 120.531 120.570 0.029 0.000 2.315 125 I HA -0.103 4.054 4.170 -0.022 0.000 0.248 125 I C 1.983 178.178 176.117 0.131 0.000 1.117 125 I CA 1.156 62.411 61.300 -0.074 0.000 1.404 125 I CB -0.328 37.571 38.000 -0.169 0.000 1.071 125 I HN 0.143 nan 8.210 nan 0.000 0.419 126 F N 1.313 121.282 119.950 0.033 0.000 2.171 126 F HA -0.225 4.286 4.527 -0.026 0.000 0.300 126 F C 2.641 178.499 175.800 0.097 0.000 1.090 126 F CA 1.432 59.489 58.000 0.096 0.000 1.293 126 F CB -0.635 38.442 39.000 0.129 0.000 1.013 126 F HN 0.127 nan 8.300 nan 0.000 0.486 127 Q N -0.664 119.296 119.800 0.266 0.000 2.062 127 Q HA -0.196 4.131 4.340 -0.022 0.000 0.196 127 Q C 2.092 178.152 176.000 0.100 0.000 0.967 127 Q CA 1.360 57.258 55.803 0.157 0.000 0.832 127 Q CB -0.305 28.491 28.738 0.097 0.000 0.899 127 Q HN 0.216 nan 8.270 nan 0.000 0.442 128 E N 1.280 121.527 120.200 0.079 0.000 2.130 128 E HA -0.177 4.160 4.350 -0.022 0.000 0.196 128 E C 1.292 177.954 176.600 0.103 0.000 0.998 128 E CA 1.359 57.807 56.400 0.080 0.000 0.806 128 E CB 0.122 29.864 29.700 0.071 0.000 0.738 128 E HN 0.136 nan 8.360 nan 0.000 0.459 129 R N -0.200 120.358 120.500 0.096 0.000 2.334 129 R HA 0.071 4.398 4.340 -0.022 0.000 0.216 129 R C -0.114 176.221 176.300 0.059 0.000 0.905 129 R CA 0.589 56.742 56.100 0.089 0.000 1.064 129 R CB 0.167 30.516 30.300 0.082 0.000 1.046 129 R HN 0.089 nan 8.270 nan 0.000 0.508 130 D N 0.539 120.981 120.400 0.070 0.000 2.697 130 D HA -0.182 4.445 4.640 -0.022 0.000 0.238 130 D C 0.295 176.625 176.300 0.050 0.000 1.152 130 D CA 0.377 54.414 54.000 0.063 0.000 0.666 130 D CB -0.866 39.956 40.800 0.037 0.000 1.037 130 D HN 0.267 nan 8.370 nan 0.000 0.423 131 L N -0.467 120.798 121.223 0.070 0.000 2.270 131 L HA 0.003 4.330 4.340 -0.022 0.000 0.210 131 L C 2.225 179.226 176.870 0.219 0.000 1.104 131 L CA 0.136 55.029 54.840 0.088 0.000 0.804 131 L CB -0.164 41.782 42.059 -0.189 0.000 0.937 131 L HN 0.227 nan 8.230 nan 0.000 0.450 132 L N -0.131 121.241 121.223 0.249 0.000 2.056 132 L HA -0.187 4.140 4.340 -0.022 0.000 0.207 132 L C 2.474 179.434 176.870 0.151 0.000 1.078 132 L CA 1.728 56.716 54.840 0.247 0.000 0.749 132 L CB -0.596 41.596 42.059 0.221 0.000 0.901 132 L HN 0.106 nan 8.230 nan 0.000 0.433 133 K N -1.007 119.448 120.400 0.091 0.000 2.031 133 K HA -0.063 4.244 4.320 -0.022 0.000 0.205 133 K C 2.098 178.682 176.600 -0.027 0.000 1.049 133 K CA 1.633 57.942 56.287 0.036 0.000 0.939 133 K CB -0.492 32.020 32.500 0.020 0.000 0.717 133 K HN 0.215 nan 8.250 nan 0.000 0.438 134 T N 0.838 115.330 114.554 -0.104 0.000 2.737 134 T HA -0.133 4.204 4.350 -0.022 0.000 0.269 134 T C 0.998 175.401 174.700 -0.495 0.000 1.040 134 T CA 1.394 63.288 62.100 -0.343 0.000 1.142 134 T CB -0.151 68.407 68.868 -0.517 0.000 0.861 134 T HN 0.086 nan 8.240 nan 0.000 0.456 135 F N 0.704 120.682 119.950 0.046 0.000 2.668 135 F HA 0.404 4.917 4.527 -0.023 0.000 0.301 135 F C 0.659 176.497 175.800 0.063 0.000 1.106 135 F CA -0.869 57.166 58.000 0.059 0.000 1.289 135 F CB -0.220 38.831 39.000 0.085 0.000 1.006 135 F HN -0.098 nan 8.300 nan 0.000 0.535 136 K N 1.254 121.744 120.400 0.150 0.000 3.278 136 K HA -0.211 4.096 4.320 -0.022 0.000 0.270 136 K C -0.440 176.234 176.600 0.123 0.000 0.955 136 K CA 0.361 56.715 56.287 0.111 0.000 0.723 136 K CB -1.757 30.793 32.500 0.083 0.000 1.382 136 K HN 0.358 nan 8.250 nan 0.000 0.461 137 I N 1.285 121.944 120.570 0.148 0.000 2.325 137 I HA 0.173 4.330 4.170 -0.022 0.000 0.291 137 I C -1.899 174.255 176.117 0.062 0.000 1.019 137 I CA -2.487 58.878 61.300 0.108 0.000 1.302 137 I CB 0.818 38.916 38.000 0.162 0.000 1.401 137 I HN -0.103 nan 8.210 nan 0.000 0.485 138 P HA 0.030 nan 4.420 nan 0.000 0.268 138 P C 0.983 178.271 177.300 -0.020 0.000 1.204 138 P CA -0.165 62.939 63.100 0.007 0.000 0.768 138 P CB 0.911 32.609 31.700 -0.004 0.000 0.842 139 V N 3.039 122.945 119.914 -0.013 0.000 2.287 139 V HA -0.260 3.847 4.120 -0.022 0.000 0.248 139 V C 1.995 178.029 176.094 -0.100 0.000 1.053 139 V CA 2.486 64.752 62.300 -0.057 0.000 1.027 139 V CB -1.078 30.747 31.823 0.004 0.000 0.646 139 V HN 0.662 nan 8.190 nan 0.000 0.447 140 D N -0.303 120.066 120.400 -0.052 0.000 2.144 140 D HA -0.184 4.443 4.640 -0.022 0.000 0.199 140 D C 1.922 178.189 176.300 -0.056 0.000 0.984 140 D CA 1.964 55.935 54.000 -0.048 0.000 0.834 140 D CB -0.919 39.869 40.800 -0.021 0.000 0.955 140 D HN 0.420 nan 8.370 nan 0.000 0.465 141 T N 0.797 115.320 114.554 -0.052 0.000 2.788 141 T HA -0.099 4.238 4.350 -0.022 0.000 0.268 141 T C 1.863 176.522 174.700 -0.068 0.000 1.044 141 T CA 0.992 63.062 62.100 -0.049 0.000 1.139 141 T CB -0.367 68.467 68.868 -0.057 0.000 0.867 141 T HN 0.083 nan 8.240 nan 0.000 0.454 142 L N 1.177 122.324 121.223 -0.126 0.000 2.017 142 L HA -0.024 4.303 4.340 -0.022 0.000 0.208 142 L C 2.035 178.800 176.870 -0.174 0.000 1.073 142 L CA 1.562 56.286 54.840 -0.192 0.000 0.745 142 L CB -0.669 41.206 42.059 -0.307 0.000 0.894 142 L HN 0.142 nan 8.230 nan 0.000 0.432 143 I N -0.680 119.773 120.570 -0.195 0.000 2.226 143 I HA -0.237 3.920 4.170 -0.022 0.000 0.245 143 I C 2.371 178.441 176.117 -0.079 0.000 1.100 143 I CA 1.615 62.821 61.300 -0.158 0.000 1.374 143 I CB -1.944 35.976 38.000 -0.133 0.000 1.057 143 I HN 0.281 nan 8.210 nan 0.000 0.413 144 T N 0.487 115.015 114.554 -0.044 0.000 2.684 144 T HA -0.246 4.091 4.350 -0.022 0.000 0.267 144 T C 1.885 176.585 174.700 -0.001 0.000 1.036 144 T CA 1.660 63.752 62.100 -0.013 0.000 1.148 144 T CB -0.574 68.298 68.868 0.006 0.000 0.863 144 T HN 0.319 nan 8.240 nan 0.000 0.436 145 Y N 1.744 121.995 120.300 -0.081 0.000 2.145 145 Y HA -0.035 4.501 4.550 -0.023 0.000 0.286 145 Y C 2.053 177.920 175.900 -0.055 0.000 1.145 145 Y CA 1.020 59.080 58.100 -0.067 0.000 1.148 145 Y CB -0.603 37.797 38.460 -0.100 0.000 0.981 145 Y HN 0.103 nan 8.280 nan 0.000 0.507 146 L N -0.467 120.667 121.223 -0.149 0.000 2.042 146 L HA -0.311 4.016 4.340 -0.022 0.000 0.210 146 L C 2.538 179.293 176.870 -0.191 0.000 1.076 146 L CA 1.854 56.573 54.840 -0.202 0.000 0.749 146 L CB -0.529 41.453 42.059 -0.128 0.000 0.893 146 L HN 0.365 nan 8.230 nan 0.000 0.432 147 M N -1.324 118.198 119.600 -0.131 0.000 2.200 147 M HA -0.145 4.322 4.480 -0.022 0.000 0.265 147 M C 2.258 178.516 176.300 -0.071 0.000 1.066 147 M CA 1.676 56.928 55.300 -0.080 0.000 1.127 147 M CB -0.554 32.016 32.600 -0.050 0.000 1.379 147 M HN 0.219 nan 8.290 nan 0.000 0.420 148 T N 1.348 115.837 114.554 -0.109 0.000 2.777 148 T HA -0.126 4.211 4.350 -0.022 0.000 0.266 148 T C 1.716 176.399 174.700 -0.028 0.000 1.040 148 T CA 1.131 63.204 62.100 -0.046 0.000 1.141 148 T CB -0.307 68.512 68.868 -0.080 0.000 0.868 148 T HN 0.232 nan 8.240 nan 0.000 0.444 149 L N 1.476 122.524 121.223 -0.292 0.000 1.994 149 L HA -0.039 4.288 4.340 -0.022 0.000 0.208 149 L C 2.448 179.353 176.870 0.058 0.000 1.071 149 L CA 2.017 56.705 54.840 -0.252 0.000 0.745 149 L CB -0.682 41.077 42.059 -0.500 0.000 0.892 149 L HN 0.256 nan 8.230 nan 0.000 0.431 150 E N -0.873 119.348 120.200 0.036 0.000 2.160 150 E HA -0.260 4.077 4.350 -0.022 0.000 0.195 150 E C 1.614 178.310 176.600 0.160 0.000 0.991 150 E CA 1.430 57.902 56.400 0.121 0.000 0.810 150 E CB -0.068 29.629 29.700 -0.005 0.000 0.742 150 E HN 0.547 nan 8.360 nan 0.000 0.466 151 D N -0.605 119.853 120.400 0.097 0.000 2.264 151 D HA -0.118 4.509 4.640 -0.022 0.000 0.208 151 D C 0.937 177.233 176.300 -0.007 0.000 0.966 151 D CA 0.928 54.952 54.000 0.038 0.000 0.864 151 D CB -0.128 40.670 40.800 -0.004 0.000 0.933 151 D HN 0.365 nan 8.370 nan 0.000 0.499 152 H N -1.765 117.332 119.070 0.045 0.000 2.539 152 H HA 0.140 4.683 4.556 -0.023 0.000 0.267 152 H C -0.355 174.997 175.328 0.039 0.000 0.982 152 H CA 0.034 56.097 56.048 0.025 0.000 1.146 152 H CB -0.085 29.640 29.762 -0.063 0.000 1.382 152 H HN 0.108 nan 8.280 nan 0.000 0.577 153 Y N 0.476 120.872 120.300 0.159 0.000 2.334 153 Y HA 0.164 4.705 4.550 -0.015 0.000 0.328 153 Y C 0.486 176.536 175.900 0.251 0.000 1.130 153 Y CA -0.561 57.629 58.100 0.150 0.000 1.163 153 Y CB 0.653 39.141 38.460 0.046 0.000 1.207 153 Y HN 0.235 nan 8.280 nan 0.000 0.471 154 H N 2.001 121.179 119.070 0.180 0.000 2.742 154 H HA 0.260 4.803 4.556 -0.022 0.000 0.302 154 H C 0.314 175.703 175.328 0.102 0.000 1.069 154 H CA -0.114 56.002 56.048 0.113 0.000 1.446 154 H CB 1.391 31.217 29.762 0.106 0.000 1.462 154 H HN 0.941 nan 8.280 nan 0.000 0.499 155 A N 3.093 126.012 122.820 0.164 0.000 2.119 155 A HA -0.149 4.158 4.320 -0.022 0.000 0.217 155 A C 1.446 179.082 177.584 0.086 0.000 1.153 155 A CA 1.094 53.190 52.037 0.098 0.000 0.692 155 A CB -0.098 18.932 19.000 0.050 0.000 0.799 155 A HN 0.800 nan 8.150 nan 0.000 0.458 156 D N -0.843 119.619 120.400 0.103 0.000 2.340 156 D HA 0.140 4.767 4.640 -0.022 0.000 0.217 156 D C -0.114 176.249 176.300 0.105 0.000 1.081 156 D CA -0.058 53.991 54.000 0.082 0.000 0.842 156 D CB -0.322 40.514 40.800 0.060 0.000 0.934 156 D HN 0.078 nan 8.370 nan 0.000 0.511 157 V N 1.337 121.334 119.914 0.138 0.000 2.350 157 V HA 0.466 4.573 4.120 -0.022 0.000 0.276 157 V C 1.511 177.654 176.094 0.082 0.000 1.028 157 V CA -0.300 62.074 62.300 0.124 0.000 0.860 157 V CB 0.951 32.869 31.823 0.159 0.000 0.990 157 V HN 0.212 nan 8.190 nan 0.000 0.453 158 A N 4.288 127.141 122.820 0.055 0.000 1.908 158 A HA -0.202 4.105 4.320 -0.022 0.000 0.218 158 A C 1.793 179.414 177.584 0.062 0.000 1.181 158 A CA 2.170 54.230 52.037 0.039 0.000 0.627 158 A CB -0.355 18.650 19.000 0.009 0.000 0.818 158 A HN 0.920 nan 8.150 nan 0.000 0.445 159 Y N -1.262 118.966 120.300 -0.120 0.000 2.447 159 Y HA 0.213 4.749 4.550 -0.024 0.000 0.286 159 Y C 0.809 176.523 175.900 -0.310 0.000 1.153 159 Y CA 0.450 58.423 58.100 -0.212 0.000 1.241 159 Y CB 0.178 38.360 38.460 -0.464 0.000 1.284 159 Y HN 0.358 nan 8.280 nan 0.000 0.520 160 H N 2.187 121.197 119.070 -0.099 0.000 3.220 160 H HA 0.170 4.715 4.556 -0.019 0.000 0.225 160 H C -0.742 174.580 175.328 -0.011 0.000 1.869 160 H CA 0.004 55.922 56.048 -0.217 0.000 1.428 160 H CB -0.939 28.462 29.762 -0.603 0.000 1.792 160 H HN 0.417 nan 8.280 nan 0.000 0.595 161 N N -0.780 117.957 118.700 0.060 0.000 3.201 161 N HA 0.042 4.769 4.740 -0.022 0.000 0.344 161 N C 0.987 176.408 175.510 -0.148 0.000 1.465 161 N CA -0.962 52.166 53.050 0.130 0.000 0.731 161 N CB 0.341 38.877 38.487 0.082 0.000 1.677 161 N HN 0.134 nan 8.380 nan 0.000 0.631 162 N N 0.131 118.688 118.700 -0.238 0.000 2.289 162 N HA -0.128 4.599 4.740 -0.022 0.000 0.184 162 N C 1.155 176.456 175.510 -0.347 0.000 1.016 162 N CA 1.134 53.865 53.050 -0.532 0.000 0.872 162 N CB -0.413 37.922 38.487 -0.254 0.000 0.973 162 N HN 0.651 nan 8.380 nan 0.000 0.433 163 I N 0.489 120.963 120.570 -0.160 0.000 2.353 163 I HA -0.208 3.949 4.170 -0.022 0.000 0.248 163 I C 2.625 178.716 176.117 -0.044 0.000 1.119 163 I CA 1.261 62.509 61.300 -0.088 0.000 1.417 163 I CB -0.508 37.486 38.000 -0.010 0.000 1.078 163 I HN 0.173 nan 8.210 nan 0.000 0.421 164 H N 1.578 120.533 119.070 -0.192 0.000 2.357 164 H HA -0.068 4.474 4.556 -0.023 0.000 0.301 164 H C 2.152 177.283 175.328 -0.328 0.000 1.082 164 H CA 1.615 57.404 56.048 -0.432 0.000 1.342 164 H CB -0.005 29.354 29.762 -0.671 0.000 1.389 164 H HN 0.250 nan 8.280 nan 0.000 0.511 165 A N 1.095 123.627 122.820 -0.481 0.000 1.877 165 A HA -0.077 4.230 4.320 -0.022 0.000 0.216 165 A C 2.666 180.042 177.584 -0.346 0.000 1.186 165 A CA 1.901 53.659 52.037 -0.466 0.000 0.620 165 A CB -1.466 17.068 19.000 -0.776 0.000 0.822 165 A HN 0.638 nan 8.150 nan 0.000 0.443 166 A N -0.071 122.559 122.820 -0.316 0.000 1.908 166 A HA -0.224 4.083 4.320 -0.022 0.000 0.218 166 A C 1.848 179.305 177.584 -0.212 0.000 1.181 166 A CA 2.290 54.196 52.037 -0.218 0.000 0.627 166 A CB -0.742 18.147 19.000 -0.186 0.000 0.818 166 A HN 0.574 nan 8.150 nan 0.000 0.445 167 D N -0.600 119.644 120.400 -0.261 0.000 2.117 167 D HA -0.110 4.517 4.640 -0.022 0.000 0.197 167 D C 1.723 177.824 176.300 -0.332 0.000 0.987 167 D CA 1.528 55.358 54.000 -0.283 0.000 0.829 167 D CB -0.077 40.536 40.800 -0.311 0.000 0.961 167 D HN 0.156 nan 8.370 nan 0.000 0.460 168 V N -0.253 119.419 119.914 -0.403 0.000 2.453 168 V HA -0.157 3.950 4.120 -0.022 0.000 0.247 168 V C 2.597 178.564 176.094 -0.213 0.000 1.048 168 V CA 1.009 63.093 62.300 -0.360 0.000 1.049 168 V CB -0.207 31.320 31.823 -0.493 0.000 0.672 168 V HN 0.144 nan 8.190 nan 0.000 0.457 169 V N -0.177 119.641 119.914 -0.160 0.000 2.261 169 V HA -0.297 3.810 4.120 -0.022 0.000 0.246 169 V C 2.555 178.651 176.094 0.003 0.000 1.047 169 V CA 2.305 64.572 62.300 -0.056 0.000 1.015 169 V CB -0.623 31.180 31.823 -0.034 0.000 0.642 169 V HN 0.541 nan 8.190 nan 0.000 0.446 170 Q N -0.200 119.580 119.800 -0.033 0.000 2.124 170 Q HA -0.170 4.157 4.340 -0.022 0.000 0.202 170 Q C 2.386 178.420 176.000 0.057 0.000 0.977 170 Q CA 2.124 57.947 55.803 0.033 0.000 0.850 170 Q CB -0.152 28.561 28.738 -0.041 0.000 0.901 170 Q HN 0.654 nan 8.270 nan 0.000 0.429 171 S N -0.140 115.515 115.700 -0.074 0.000 2.368 171 S HA -0.085 4.372 4.470 -0.022 0.000 0.224 171 S C 1.959 176.664 174.600 0.175 0.000 1.029 171 S CA 1.531 59.700 58.200 -0.051 0.000 0.988 171 S CB -0.282 62.775 63.200 -0.237 0.000 0.838 171 S HN 0.451 nan 8.310 nan 0.000 0.462 172 T N 0.715 115.311 114.554 0.070 0.000 2.777 172 T HA -0.138 4.199 4.350 -0.022 0.000 0.266 172 T C 1.728 176.504 174.700 0.127 0.000 1.040 172 T CA 1.699 63.836 62.100 0.062 0.000 1.141 172 T CB -0.463 68.402 68.868 -0.005 0.000 0.868 172 T HN 0.591 nan 8.240 nan 0.000 0.444 173 H N 0.990 120.102 119.070 0.070 0.000 2.390 173 H HA -0.045 4.492 4.556 -0.031 0.000 0.298 173 H C 1.890 177.298 175.328 0.132 0.000 1.106 173 H CA 1.482 57.584 56.048 0.089 0.000 1.297 173 H CB -0.566 29.244 29.762 0.080 0.000 1.375 173 H HN 0.168 nan 8.280 nan 0.000 0.509 174 V N 0.426 120.345 119.914 0.009 0.000 2.407 174 V HA -0.164 3.943 4.120 -0.022 0.000 0.245 174 V C 2.691 178.840 176.094 0.092 0.000 1.041 174 V CA 1.503 63.820 62.300 0.029 0.000 1.040 174 V CB -0.509 31.520 31.823 0.342 0.000 0.671 174 V HN 0.400 nan 8.190 nan 0.000 0.455 175 L N -0.561 120.769 121.223 0.177 0.000 2.191 175 L HA -0.155 4.172 4.340 -0.022 0.000 0.212 175 L C 2.294 179.283 176.870 0.198 0.000 1.103 175 L CA 1.284 56.233 54.840 0.181 0.000 0.769 175 L CB -0.470 41.659 42.059 0.116 0.000 0.908 175 L HN 0.321 nan 8.230 nan 0.000 0.438 176 L N -1.110 120.189 121.223 0.127 0.000 2.275 176 L HA -0.117 4.210 4.340 -0.022 0.000 0.215 176 L C 2.145 179.094 176.870 0.131 0.000 1.119 176 L CA 0.629 55.558 54.840 0.149 0.000 0.790 176 L CB -0.206 41.915 42.059 0.104 0.000 0.919 176 L HN 0.151 nan 8.230 nan 0.000 0.443 177 S N -1.419 114.316 115.700 0.058 0.000 2.593 177 S HA 0.018 4.475 4.470 -0.022 0.000 0.217 177 S C 0.776 175.409 174.600 0.056 0.000 0.966 177 S CA -0.074 58.147 58.200 0.035 0.000 0.914 177 S CB -0.122 63.058 63.200 -0.033 0.000 0.776 177 S HN 0.313 nan 8.310 nan 0.000 0.523 178 T N 4.393 119.005 114.554 0.096 0.000 2.866 178 T HA 0.018 4.355 4.350 -0.022 0.000 0.293 178 T C -1.569 173.156 174.700 0.042 0.000 1.005 178 T CA -0.580 61.569 62.100 0.081 0.000 1.162 178 T CB 0.615 69.566 68.868 0.138 0.000 0.968 178 T HN 0.101 nan 8.240 nan 0.000 0.530 179 P HA -0.144 nan 4.420 nan 0.000 0.216 179 P C 1.382 178.672 177.300 -0.016 0.000 1.150 179 P CA 0.990 64.090 63.100 -0.000 0.000 0.843 179 P CB 0.026 31.721 31.700 -0.008 0.000 0.787 180 A N -1.449 121.352 122.820 -0.032 0.000 2.225 180 A HA -0.083 4.224 4.320 -0.022 0.000 0.215 180 A C 1.513 179.051 177.584 -0.077 0.000 1.164 180 A CA 1.184 53.182 52.037 -0.064 0.000 0.710 180 A CB -1.179 17.762 19.000 -0.099 0.000 0.780 180 A HN 0.215 nan 8.150 nan 0.000 0.473 181 L N -1.565 119.636 121.223 -0.037 0.000 3.289 181 L HA 0.196 4.523 4.340 -0.022 0.000 0.291 181 L C 1.414 178.276 176.870 -0.012 0.000 1.279 181 L CA 0.052 54.867 54.840 -0.043 0.000 1.025 181 L CB 0.150 42.252 42.059 0.072 0.000 1.413 181 L HN 0.461 nan 8.230 nan 0.000 0.593 182 E N 2.179 122.370 120.200 -0.014 0.000 2.097 182 E HA -0.208 4.129 4.350 -0.022 0.000 0.196 182 E C 1.368 177.966 176.600 -0.003 0.000 1.000 182 E CA 1.677 58.080 56.400 0.004 0.000 0.804 182 E CB 0.228 29.926 29.700 -0.004 0.000 0.740 182 E HN 0.490 nan 8.360 nan 0.000 0.454 183 A N -0.116 122.678 122.820 -0.044 0.000 2.643 183 A HA 0.316 4.623 4.320 -0.022 0.000 0.295 183 A C 0.993 178.510 177.584 -0.112 0.000 1.065 183 A CA -0.369 51.639 52.037 -0.048 0.000 0.986 183 A CB 0.729 19.707 19.000 -0.038 0.000 1.212 183 A HN 0.140 nan 8.150 nan 0.000 0.516 184 V N -0.991 118.795 119.914 -0.215 0.000 2.500 184 V HA 0.148 4.255 4.120 -0.022 0.000 0.243 184 V C 0.418 176.200 176.094 -0.520 0.000 1.039 184 V CA 1.142 63.164 62.300 -0.463 0.000 1.053 184 V CB -0.522 30.817 31.823 -0.805 0.000 0.695 184 V HN 0.510 nan 8.190 nan 0.000 0.463 185 F N 1.004 120.978 119.950 0.040 0.000 2.421 185 F HA 0.515 5.028 4.527 -0.023 0.000 0.337 185 F C 0.950 176.787 175.800 0.062 0.000 1.105 185 F CA -1.089 56.945 58.000 0.057 0.000 1.049 185 F CB 0.850 39.890 39.000 0.066 0.000 1.139 185 F HN -0.026 nan 8.300 nan 0.000 0.479 186 T N -2.100 112.612 114.554 0.264 0.000 2.726 186 T HA 0.101 4.438 4.350 -0.022 0.000 0.294 186 T C 0.862 175.683 174.700 0.202 0.000 1.013 186 T CA -0.655 61.554 62.100 0.182 0.000 0.996 186 T CB 0.738 69.700 68.868 0.157 0.000 1.016 186 T HN 0.541 nan 8.240 nan 0.000 0.529 187 D N -0.109 120.401 120.400 0.184 0.000 2.144 187 D HA -0.082 4.545 4.640 -0.022 0.000 0.199 187 D C 1.948 178.475 176.300 0.377 0.000 0.984 187 D CA 0.746 54.892 54.000 0.244 0.000 0.834 187 D CB -0.181 40.706 40.800 0.144 0.000 0.955 187 D HN 0.363 nan 8.370 nan 0.000 0.465 188 L N 1.454 122.892 121.223 0.358 0.000 2.056 188 L HA -0.138 4.189 4.340 -0.022 0.000 0.207 188 L C 2.020 178.930 176.870 0.066 0.000 1.078 188 L CA 1.645 56.593 54.840 0.181 0.000 0.749 188 L CB -0.315 41.823 42.059 0.131 0.000 0.901 188 L HN -0.065 nan 8.230 nan 0.000 0.433 189 E N -0.562 119.714 120.200 0.126 0.000 2.106 189 E HA -0.206 4.131 4.350 -0.022 0.000 0.192 189 E C 2.281 178.896 176.600 0.025 0.000 0.984 189 E CA 1.431 57.888 56.400 0.094 0.000 0.806 189 E CB -0.171 29.650 29.700 0.201 0.000 0.750 189 E HN 0.548 nan 8.360 nan 0.000 0.458 190 I N 0.824 121.443 120.570 0.082 0.000 2.202 190 I HA -0.247 3.910 4.170 -0.022 0.000 0.242 190 I C 2.479 178.611 176.117 0.025 0.000 1.091 190 I CA 0.554 61.889 61.300 0.057 0.000 1.368 190 I CB -0.139 37.933 38.000 0.119 0.000 1.058 190 I HN 0.135 nan 8.210 nan 0.000 0.410 191 L N 1.252 122.483 121.223 0.014 0.000 2.042 191 L HA -0.177 4.150 4.340 -0.022 0.000 0.210 191 L C 2.550 179.424 176.870 0.007 0.000 1.076 191 L CA 2.178 56.977 54.840 -0.069 0.000 0.749 191 L CB -0.753 41.133 42.059 -0.289 0.000 0.893 191 L HN 0.189 nan 8.230 nan 0.000 0.432 192 A N -0.438 122.373 122.820 -0.015 0.000 1.877 192 A HA -0.109 4.198 4.320 -0.022 0.000 0.216 192 A C 2.466 180.104 177.584 0.091 0.000 1.186 192 A CA 1.912 53.976 52.037 0.045 0.000 0.620 192 A CB -1.275 17.735 19.000 0.016 0.000 0.822 192 A HN 0.585 nan 8.150 nan 0.000 0.443 193 A N -0.252 122.578 122.820 0.017 0.000 1.933 193 A HA -0.084 4.223 4.320 -0.022 0.000 0.218 193 A C 2.128 179.735 177.584 0.040 0.000 1.175 193 A CA 1.590 53.620 52.037 -0.012 0.000 0.628 193 A CB -0.571 18.369 19.000 -0.100 0.000 0.814 193 A HN 0.520 nan 8.150 nan 0.000 0.444 194 I N -2.284 118.340 120.570 0.089 0.000 2.233 194 I HA -0.153 4.004 4.170 -0.022 0.000 0.243 194 I C 2.332 178.585 176.117 0.226 0.000 1.093 194 I CA 1.285 62.672 61.300 0.144 0.000 1.380 194 I CB -0.336 37.752 38.000 0.147 0.000 1.067 194 I HN 0.420 nan 8.210 nan 0.000 0.413 195 F N 2.024 122.063 119.950 0.147 0.000 2.134 195 F HA -0.191 4.323 4.527 -0.021 0.000 0.299 195 F C 2.478 178.342 175.800 0.107 0.000 1.097 195 F CA 1.309 59.424 58.000 0.192 0.000 1.264 195 F CB -0.377 38.770 39.000 0.245 0.000 1.001 195 F HN -0.007 nan 8.300 nan 0.000 0.479 196 A N -0.473 122.406 122.820 0.098 0.000 1.883 196 A HA -0.202 4.105 4.320 -0.022 0.000 0.217 196 A C 2.394 179.954 177.584 -0.039 0.000 1.186 196 A CA 2.173 54.202 52.037 -0.014 0.000 0.624 196 A CB -1.362 17.671 19.000 0.055 0.000 0.822 196 A HN 0.430 nan 8.150 nan 0.000 0.444 197 S N -0.300 115.385 115.700 -0.024 0.000 2.370 197 S HA -0.080 4.377 4.470 -0.022 0.000 0.226 197 S C 2.282 176.911 174.600 0.049 0.000 1.033 197 S CA 1.267 59.437 58.200 -0.051 0.000 1.011 197 S CB -0.471 62.685 63.200 -0.074 0.000 0.852 197 S HN 0.817 nan 8.310 nan 0.000 0.457 198 A N 1.660 124.466 122.820 -0.023 0.000 1.902 198 A HA -0.019 4.288 4.320 -0.022 0.000 0.217 198 A C 2.049 179.615 177.584 -0.030 0.000 1.181 198 A CA 1.474 53.484 52.037 -0.044 0.000 0.623 198 A CB -0.660 18.311 19.000 -0.048 0.000 0.818 198 A HN 0.691 nan 8.150 nan 0.000 0.443 199 I N -3.130 117.330 120.570 -0.183 0.000 3.883 199 I HA 0.059 4.216 4.170 -0.022 0.000 0.326 199 I C 1.910 177.953 176.117 -0.123 0.000 1.283 199 I CA 0.716 61.903 61.300 -0.190 0.000 1.161 199 I CB -0.559 37.170 38.000 -0.451 0.000 1.012 199 I HN 0.492 nan 8.210 nan 0.000 0.421 200 H N 0.939 119.944 119.070 -0.109 0.000 2.492 200 H HA -0.150 4.393 4.556 -0.022 0.000 0.296 200 H C 0.078 175.264 175.328 -0.237 0.000 1.095 200 H CA 1.624 57.621 56.048 -0.084 0.000 1.281 200 H CB -0.203 29.537 29.762 -0.037 0.000 1.374 200 H HN 0.421 nan 8.280 nan 0.000 0.545 201 D N 0.923 120.790 120.400 -0.888 0.000 2.582 201 D HA 0.120 4.747 4.640 -0.022 0.000 0.246 201 D C -0.163 175.617 176.300 -0.866 0.000 1.334 201 D CA -0.292 53.034 54.000 -1.124 0.000 0.805 201 D CB 0.806 41.348 40.800 -0.429 0.000 1.087 201 D HN 0.116 nan 8.370 nan 0.000 0.499 202 V N 1.438 120.862 119.914 -0.817 0.000 2.673 202 V HA -0.015 4.092 4.120 -0.022 0.000 0.303 202 V C 0.742 176.615 176.094 -0.369 0.000 1.046 202 V CA 0.860 62.524 62.300 -1.060 0.000 1.126 202 V CB 0.789 32.199 31.823 -0.689 0.000 0.934 202 V HN 0.365 nan 8.190 nan 0.000 0.487 203 D N 2.985 123.158 120.400 -0.377 0.000 2.981 203 D HA -0.217 4.410 4.640 -0.022 0.000 0.223 203 D C 0.161 176.386 176.300 -0.126 0.000 1.151 203 D CA 1.255 55.212 54.000 -0.072 0.000 0.827 203 D CB -1.533 39.370 40.800 0.173 0.000 1.101 203 D HN 0.883 nan 8.370 nan 0.000 0.426 204 H N 0.150 119.079 119.070 -0.235 0.000 2.929 204 H HA 0.138 4.682 4.556 -0.020 0.000 0.317 204 H C -1.459 173.679 175.328 -0.316 0.000 1.031 204 H CA -0.254 55.743 56.048 -0.084 0.000 1.466 204 H CB 1.266 31.006 29.762 -0.037 0.000 1.482 204 H HN 0.137 nan 8.280 nan 0.000 0.561 205 P HA 0.074 nan 4.420 nan 0.000 0.245 205 P C 0.651 178.057 177.300 0.176 0.000 1.206 205 P CA 1.182 64.309 63.100 0.045 0.000 0.781 205 P CB 0.606 32.321 31.700 0.025 0.000 0.994 206 G N -0.245 108.801 108.800 0.410 0.000 2.157 206 G HA2 -0.170 3.777 3.960 -0.022 0.000 0.239 206 G HA3 -0.170 3.777 3.960 -0.022 0.000 0.239 206 G C 0.049 175.038 174.900 0.147 0.000 0.982 206 G CA 0.086 45.331 45.100 0.242 0.000 0.650 206 G HN 0.541 nan 8.290 nan 0.000 0.527 207 V N -1.499 118.489 119.914 0.123 0.000 2.914 207 V HA 0.950 5.057 4.120 -0.022 0.000 0.314 207 V C 0.604 176.752 176.094 0.091 0.000 1.084 207 V CA -0.151 62.122 62.300 -0.045 0.000 0.963 207 V CB 1.529 33.116 31.823 -0.394 0.000 1.025 207 V HN 1.389 nan 8.190 nan 0.000 0.432 208 S N 1.725 117.492 115.700 0.113 0.000 2.624 208 S HA 0.261 4.718 4.470 -0.022 0.000 0.263 208 S C 0.779 175.454 174.600 0.125 0.000 1.287 208 S CA -0.097 58.185 58.200 0.136 0.000 0.990 208 S CB 0.532 63.812 63.200 0.133 0.000 0.950 208 S HN 0.799 nan 8.310 nan 0.000 0.561 209 N N 0.723 119.471 118.700 0.079 0.000 2.120 209 N HA -0.138 4.589 4.740 -0.022 0.000 0.188 209 N C 1.743 177.299 175.510 0.077 0.000 1.024 209 N CA 1.478 54.560 53.050 0.053 0.000 0.852 209 N CB -0.769 37.739 38.487 0.034 0.000 1.003 209 N HN 0.755 nan 8.380 nan 0.000 0.424 210 Q N 0.192 120.045 119.800 0.088 0.000 2.135 210 Q HA -0.057 4.270 4.340 -0.022 0.000 0.204 210 Q C 1.833 177.890 176.000 0.095 0.000 0.981 210 Q CA 1.175 57.022 55.803 0.074 0.000 0.856 210 Q CB -0.566 28.210 28.738 0.063 0.000 0.902 210 Q HN 0.401 nan 8.270 nan 0.000 0.425 211 F N -0.272 119.682 119.950 0.007 0.000 2.102 211 F HA -0.119 4.396 4.527 -0.020 0.000 0.298 211 F C 1.540 177.342 175.800 0.004 0.000 1.105 211 F CA 1.255 59.261 58.000 0.011 0.000 1.239 211 F CB -0.128 38.888 39.000 0.026 0.000 0.991 211 F HN 0.092 nan 8.300 nan 0.000 0.474 212 L N -0.131 121.219 121.223 0.213 0.000 2.131 212 L HA -0.227 4.100 4.340 -0.022 0.000 0.210 212 L C 2.383 179.239 176.870 -0.024 0.000 1.092 212 L CA 1.180 56.074 54.840 0.090 0.000 0.759 212 L CB -0.602 41.508 42.059 0.085 0.000 0.903 212 L HN 0.227 nan 8.230 nan 0.000 0.435 213 I N -0.291 120.269 120.570 -0.017 0.000 2.233 213 I HA -0.218 3.939 4.170 -0.022 0.000 0.243 213 I C 2.024 178.096 176.117 -0.075 0.000 1.093 213 I CA 0.948 62.230 61.300 -0.032 0.000 1.380 213 I CB -0.352 37.644 38.000 -0.007 0.000 1.067 213 I HN 0.317 nan 8.210 nan 0.000 0.413 214 N N 0.526 119.161 118.700 -0.109 0.000 2.381 214 N HA -0.118 4.609 4.740 -0.022 0.000 0.182 214 N C 1.626 177.014 175.510 -0.204 0.000 1.025 214 N CA 1.813 54.779 53.050 -0.140 0.000 0.888 214 N CB -0.443 37.961 38.487 -0.138 0.000 0.965 214 N HN 0.463 nan 8.380 nan 0.000 0.438 215 T N -1.960 112.418 114.554 -0.294 0.000 3.122 215 T HA 0.102 4.439 4.350 -0.022 0.000 0.250 215 T C 0.247 174.853 174.700 -0.157 0.000 1.067 215 T CA -0.440 61.481 62.100 -0.298 0.000 0.966 215 T CB -0.132 68.430 68.868 -0.509 0.000 1.002 215 T HN 0.034 nan 8.240 nan 0.000 0.542 216 N N 2.286 120.918 118.700 -0.113 0.000 2.725 216 N HA -0.162 4.565 4.740 -0.022 0.000 0.251 216 N C 0.112 175.589 175.510 -0.055 0.000 1.031 216 N CA 1.040 54.049 53.050 -0.069 0.000 0.720 216 N CB -1.882 36.569 38.487 -0.059 0.000 0.930 216 N HN 0.896 nan 8.380 nan 0.000 0.543 217 S N -1.082 114.587 115.700 -0.051 0.000 2.589 217 S HA 0.180 4.637 4.470 -0.022 0.000 0.265 217 S C 1.335 175.917 174.600 -0.029 0.000 1.342 217 S CA -0.231 57.952 58.200 -0.027 0.000 1.005 217 S CB 1.829 65.028 63.200 -0.002 0.000 0.909 217 S HN 0.306 nan 8.310 nan 0.000 0.555 218 E N 0.064 120.246 120.200 -0.030 0.000 2.110 218 E HA -0.076 4.261 4.350 -0.022 0.000 0.193 218 E C 1.635 178.198 176.600 -0.062 0.000 0.988 218 E CA 0.861 57.234 56.400 -0.045 0.000 0.804 218 E CB -0.362 29.314 29.700 -0.041 0.000 0.745 218 E HN 0.649 nan 8.360 nan 0.000 0.458 219 L N 0.002 121.192 121.223 -0.055 0.000 2.046 219 L HA -0.038 4.289 4.340 -0.022 0.000 0.208 219 L C 2.145 179.036 176.870 0.036 0.000 1.077 219 L CA 2.053 56.872 54.840 -0.035 0.000 0.747 219 L CB -0.849 41.164 42.059 -0.077 0.000 0.896 219 L HN 0.210 nan 8.230 nan 0.000 0.432 220 A N -1.248 121.581 122.820 0.016 0.000 1.969 220 A HA -0.163 4.144 4.320 -0.022 0.000 0.218 220 A C 2.172 179.760 177.584 0.007 0.000 1.169 220 A CA 1.611 53.667 52.037 0.032 0.000 0.635 220 A CB -0.797 18.207 19.000 0.007 0.000 0.810 220 A HN 0.407 nan 8.150 nan 0.000 0.445 221 L N -1.156 120.049 121.223 -0.030 0.000 2.056 221 L HA -0.074 4.254 4.340 -0.022 0.000 0.207 221 L C 2.368 179.184 176.870 -0.091 0.000 1.078 221 L CA 2.544 57.354 54.840 -0.049 0.000 0.749 221 L CB -0.565 41.462 42.059 -0.053 0.000 0.901 221 L HN 0.448 nan 8.230 nan 0.000 0.433 222 M N -1.428 118.074 119.600 -0.162 0.000 2.132 222 M HA -0.192 4.275 4.480 -0.022 0.000 0.263 222 M C 1.188 177.223 176.300 -0.442 0.000 1.065 222 M CA 1.821 56.910 55.300 -0.352 0.000 1.122 222 M CB -0.376 31.898 32.600 -0.545 0.000 1.365 222 M HN 0.272 nan 8.290 nan 0.000 0.411 223 Y N 0.610 120.901 120.300 -0.014 0.000 2.524 223 Y HA 0.331 4.869 4.550 -0.020 0.000 0.266 223 Y C 0.317 176.213 175.900 -0.006 0.000 1.180 223 Y CA -0.663 57.433 58.100 -0.007 0.000 1.244 223 Y CB -0.613 37.841 38.460 -0.010 0.000 1.125 223 Y HN 0.310 nan 8.280 nan 0.000 0.524 224 N N 1.434 120.182 118.700 0.079 0.000 2.725 224 N HA -0.244 4.483 4.740 -0.022 0.000 0.251 224 N C -0.587 174.957 175.510 0.058 0.000 1.031 224 N CA 1.374 54.455 53.050 0.051 0.000 0.720 224 N CB -1.069 37.444 38.487 0.044 0.000 0.930 224 N HN 0.490 nan 8.380 nan 0.000 0.543 225 D N -2.567 117.869 120.400 0.061 0.000 3.070 225 D HA -0.168 4.459 4.640 -0.022 0.000 0.220 225 D C -0.636 175.691 176.300 0.046 0.000 1.176 225 D CA 1.579 55.606 54.000 0.045 0.000 0.924 225 D CB -1.402 39.413 40.800 0.025 0.000 1.124 225 D HN 0.497 nan 8.370 nan 0.000 0.411 226 S N -0.290 115.447 115.700 0.062 0.000 2.438 226 S HA 0.407 4.864 4.470 -0.022 0.000 0.316 226 S C 0.411 175.021 174.600 0.017 0.000 1.084 226 S CA -0.457 57.768 58.200 0.042 0.000 1.107 226 S CB 1.943 65.173 63.200 0.049 0.000 0.981 226 S HN 0.165 nan 8.310 nan 0.000 0.466 227 S N 1.522 117.220 115.700 -0.003 0.000 3.410 227 S HA -0.140 4.317 4.470 -0.022 0.000 0.369 227 S C 1.431 175.960 174.600 -0.118 0.000 0.961 227 S CA 0.360 58.536 58.200 -0.040 0.000 1.248 227 S CB -1.617 61.561 63.200 -0.038 0.000 0.914 227 S HN 0.631 nan 8.310 nan 0.000 0.497 228 V N 0.687 120.555 119.914 -0.076 0.000 2.231 228 V HA -0.277 3.831 4.120 -0.022 0.000 0.248 228 V C 2.267 178.212 176.094 -0.249 0.000 1.054 228 V CA 2.553 64.797 62.300 -0.093 0.000 1.015 228 V CB -0.509 31.319 31.823 0.009 0.000 0.638 228 V HN 0.690 nan 8.190 nan 0.000 0.444 229 L N -0.604 120.472 121.223 -0.245 0.000 2.056 229 L HA -0.183 4.144 4.340 -0.022 0.000 0.207 229 L C 2.642 179.104 176.870 -0.680 0.000 1.078 229 L CA 1.509 56.069 54.840 -0.468 0.000 0.749 229 L CB -0.562 41.261 42.059 -0.394 0.000 0.901 229 L HN 0.339 nan 8.230 nan 0.000 0.433 230 E N -0.074 119.957 120.200 -0.282 0.000 2.110 230 E HA -0.182 4.155 4.350 -0.022 0.000 0.193 230 E C 1.961 178.450 176.600 -0.186 0.000 0.988 230 E CA 0.878 57.230 56.400 -0.079 0.000 0.804 230 E CB -0.224 29.498 29.700 0.036 0.000 0.745 230 E HN 0.349 nan 8.360 nan 0.000 0.458 231 N N -0.168 118.309 118.700 -0.372 0.000 2.188 231 N HA -0.168 4.559 4.740 -0.022 0.000 0.184 231 N C 1.757 176.992 175.510 -0.458 0.000 1.018 231 N CA 1.124 53.867 53.050 -0.511 0.000 0.858 231 N CB -0.181 37.651 38.487 -1.092 0.000 0.989 231 N HN 0.270 nan 8.380 nan 0.000 0.426 232 H N 0.774 119.477 119.070 -0.611 0.000 2.357 232 H HA -0.031 4.512 4.556 -0.022 0.000 0.301 232 H C 1.821 177.055 175.328 -0.157 0.000 1.082 232 H CA 1.693 57.577 56.048 -0.273 0.000 1.342 232 H CB -0.099 29.518 29.762 -0.242 0.000 1.389 232 H HN 0.274 nan 8.280 nan 0.000 0.511 233 H N 0.042 119.006 119.070 -0.176 0.000 2.352 233 H HA -0.119 4.426 4.556 -0.019 0.000 0.299 233 H C 2.612 177.824 175.328 -0.193 0.000 1.097 233 H CA 1.492 57.404 56.048 -0.226 0.000 1.311 233 H CB -0.569 29.108 29.762 -0.141 0.000 1.377 233 H HN 0.352 nan 8.280 nan 0.000 0.504 234 L N 0.182 121.415 121.223 0.018 0.000 2.017 234 L HA -0.161 4.166 4.340 -0.022 0.000 0.208 234 L C 2.917 179.886 176.870 0.165 0.000 1.073 234 L CA 1.084 55.969 54.840 0.076 0.000 0.745 234 L CB -0.558 41.617 42.059 0.194 0.000 0.894 234 L HN 0.229 nan 8.230 nan 0.000 0.432 235 A N -0.428 122.462 122.820 0.116 0.000 1.883 235 A HA -0.184 4.123 4.320 -0.022 0.000 0.217 235 A C 2.319 179.946 177.584 0.073 0.000 1.186 235 A CA 2.113 54.243 52.037 0.156 0.000 0.624 235 A CB -0.934 18.167 19.000 0.169 0.000 0.822 235 A HN 0.211 nan 8.150 nan 0.000 0.444 236 V N -0.126 119.718 119.914 -0.117 0.000 2.307 236 V HA -0.163 3.944 4.120 -0.022 0.000 0.245 236 V C 2.863 178.905 176.094 -0.086 0.000 1.045 236 V CA 1.931 64.135 62.300 -0.159 0.000 1.024 236 V CB -1.583 30.052 31.823 -0.314 0.000 0.651 236 V HN 0.623 nan 8.190 nan 0.000 0.449 237 G N -0.521 108.215 108.800 -0.105 0.000 2.476 237 G HA2 -0.279 3.668 3.960 -0.022 0.000 0.218 237 G HA3 -0.279 3.668 3.960 -0.022 0.000 0.218 237 G C 1.452 176.402 174.900 0.083 0.000 1.164 237 G CA 1.178 46.217 45.100 -0.101 0.000 0.768 237 G HN 0.458 nan 8.290 nan 0.000 0.560 238 F N 0.772 120.847 119.950 0.209 0.000 2.187 238 F HA 0.169 4.684 4.527 -0.019 0.000 0.295 238 F C 2.519 178.412 175.800 0.154 0.000 1.091 238 F CA 1.247 59.382 58.000 0.225 0.000 1.308 238 F CB -0.244 38.853 39.000 0.161 0.000 1.030 238 F HN 0.070 nan 8.300 nan 0.000 0.487 239 K N 0.845 121.410 120.400 0.275 0.000 2.103 239 K HA -0.170 4.137 4.320 -0.022 0.000 0.207 239 K C 1.962 178.643 176.600 0.135 0.000 1.048 239 K CA 1.251 57.635 56.287 0.163 0.000 0.930 239 K CB -0.369 32.187 32.500 0.094 0.000 0.716 239 K HN 0.282 nan 8.250 nan 0.000 0.444 240 L N 1.065 122.364 121.223 0.127 0.000 2.265 240 L HA -0.169 4.158 4.340 -0.022 0.000 0.215 240 L C 2.147 179.184 176.870 0.278 0.000 1.117 240 L CA 0.650 55.567 54.840 0.127 0.000 0.782 240 L CB -0.323 41.751 42.059 0.024 0.000 0.914 240 L HN 0.241 nan 8.230 nan 0.000 0.441 241 L N -0.710 120.690 121.223 0.295 0.000 2.265 241 L HA -0.205 4.122 4.340 -0.022 0.000 0.215 241 L C 2.245 179.180 176.870 0.109 0.000 1.117 241 L CA 0.988 55.917 54.840 0.148 0.000 0.782 241 L CB -0.379 41.738 42.059 0.097 0.000 0.914 241 L HN 0.375 nan 8.230 nan 0.000 0.441 242 Q N -0.542 119.329 119.800 0.117 0.000 2.444 242 Q HA 0.013 4.340 4.340 -0.022 0.000 0.206 242 Q C 0.145 176.188 176.000 0.070 0.000 0.948 242 Q CA 0.078 55.929 55.803 0.081 0.000 0.946 242 Q CB 0.271 29.054 28.738 0.076 0.000 1.027 242 Q HN 0.391 nan 8.270 nan 0.000 0.513 243 E N 1.575 121.826 120.200 0.084 0.000 2.374 243 E HA 0.008 4.345 4.350 -0.022 0.000 0.260 243 E C -0.382 176.253 176.600 0.059 0.000 1.101 243 E CA -0.119 56.323 56.400 0.069 0.000 0.907 243 E CB 0.516 30.261 29.700 0.074 0.000 1.014 243 E HN 0.167 nan 8.360 nan 0.000 0.427 244 E N 1.859 122.086 120.200 0.046 0.000 2.694 244 E HA -0.235 4.102 4.350 -0.022 0.000 0.250 244 E C 0.103 176.723 176.600 0.034 0.000 0.963 244 E CA 0.538 56.959 56.400 0.035 0.000 0.949 244 E CB -0.265 29.452 29.700 0.028 0.000 0.911 244 E HN 0.603 nan 8.360 nan 0.000 0.500 245 N N 3.045 121.760 118.700 0.025 0.000 2.735 245 N HA -0.247 4.480 4.740 -0.022 0.000 0.248 245 N C -0.370 175.155 175.510 0.025 0.000 1.083 245 N CA 0.370 53.430 53.050 0.016 0.000 0.703 245 N CB -1.116 37.378 38.487 0.011 0.000 1.005 245 N HN 0.484 nan 8.380 nan 0.000 0.550 246 C N -0.518 118.806 119.300 0.041 0.000 3.336 246 C HA 0.164 4.611 4.460 -0.022 0.000 0.291 246 C C 0.527 175.498 174.990 -0.033 0.000 1.363 246 C CA -0.369 58.702 59.018 0.088 0.000 1.737 246 C CB -0.384 27.477 27.740 0.200 0.000 2.274 246 C HN 0.442 nan 8.230 nan 0.000 0.663 247 D N 2.038 122.398 120.400 -0.067 0.000 2.483 247 D HA 0.135 4.762 4.640 -0.022 0.000 0.220 247 D C 1.300 177.460 176.300 -0.232 0.000 1.173 247 D CA -0.170 53.746 54.000 -0.141 0.000 0.964 247 D CB -0.059 40.716 40.800 -0.041 0.000 1.046 247 D HN 0.595 nan 8.370 nan 0.000 0.517 248 I N -1.056 119.218 120.570 -0.494 0.000 3.176 248 I HA -0.018 4.139 4.170 -0.022 0.000 0.275 248 I C 0.373 176.191 176.117 -0.497 0.000 1.298 248 I CA 0.557 61.538 61.300 -0.532 0.000 1.445 248 I CB -0.311 37.251 38.000 -0.731 0.000 1.075 248 I HN 0.014 nan 8.210 nan 0.000 0.482 249 F N 2.079 121.931 119.950 -0.162 0.000 2.639 249 F HA 0.185 4.698 4.527 -0.023 0.000 0.302 249 F C 2.317 178.072 175.800 -0.075 0.000 1.097 249 F CA -0.573 57.341 58.000 -0.144 0.000 1.294 249 F CB -0.591 38.279 39.000 -0.216 0.000 1.027 249 F HN 0.205 nan 8.300 nan 0.000 0.550 250 Q N -0.055 119.780 119.800 0.058 0.000 2.248 250 Q HA -0.207 4.121 4.340 -0.022 0.000 0.208 250 Q C 0.736 176.772 176.000 0.060 0.000 0.984 250 Q CA 1.784 57.614 55.803 0.047 0.000 0.875 250 Q CB -0.406 28.340 28.738 0.014 0.000 0.910 250 Q HN 0.267 nan 8.270 nan 0.000 0.433 251 N N -0.034 118.714 118.700 0.081 0.000 2.280 251 N HA 0.160 4.887 4.740 -0.022 0.000 0.192 251 N C -0.537 175.040 175.510 0.111 0.000 1.109 251 N CA -0.003 53.099 53.050 0.086 0.000 0.855 251 N CB 0.380 38.920 38.487 0.088 0.000 0.974 251 N HN 0.132 nan 8.380 nan 0.000 0.482 252 L N 1.161 122.458 121.223 0.124 0.000 2.436 252 L HA 0.127 4.454 4.340 -0.022 0.000 0.265 252 L C 1.468 178.375 176.870 0.062 0.000 1.168 252 L CA -0.019 54.891 54.840 0.116 0.000 0.815 252 L CB 0.482 42.575 42.059 0.056 0.000 1.109 252 L HN 0.090 nan 8.230 nan 0.000 0.462 253 T N -1.278 113.310 114.554 0.055 0.000 2.766 253 T HA 0.101 4.438 4.350 -0.022 0.000 0.295 253 T C 1.135 175.835 174.700 0.000 0.000 1.024 253 T CA -0.310 61.806 62.100 0.027 0.000 1.018 253 T CB 0.446 69.330 68.868 0.026 0.000 1.002 253 T HN 0.648 nan 8.240 nan 0.000 0.532 254 K N 0.475 120.871 120.400 -0.007 0.000 2.063 254 K HA -0.168 4.139 4.320 -0.022 0.000 0.208 254 K C 2.283 178.859 176.600 -0.039 0.000 1.048 254 K CA 1.547 57.820 56.287 -0.023 0.000 0.928 254 K CB -0.198 32.290 32.500 -0.019 0.000 0.713 254 K HN 0.717 nan 8.250 nan 0.000 0.442 255 K N 0.437 120.819 120.400 -0.031 0.000 2.103 255 K HA -0.148 4.160 4.320 -0.022 0.000 0.204 255 K C 2.052 178.620 176.600 -0.054 0.000 1.052 255 K CA 1.318 57.580 56.287 -0.041 0.000 0.945 255 K CB 0.097 32.579 32.500 -0.029 0.000 0.722 255 K HN 0.263 nan 8.250 nan 0.000 0.443 256 Q N 0.009 119.785 119.800 -0.040 0.000 2.079 256 Q HA -0.123 4.204 4.340 -0.022 0.000 0.200 256 Q C 2.174 178.090 176.000 -0.139 0.000 0.974 256 Q CA 1.391 57.160 55.803 -0.056 0.000 0.840 256 Q CB 0.010 28.749 28.738 0.002 0.000 0.898 256 Q HN 0.269 nan 8.270 nan 0.000 0.430 257 R N 0.575 120.992 120.500 -0.138 0.000 2.081 257 R HA -0.179 4.148 4.340 -0.022 0.000 0.235 257 R C 2.364 178.550 176.300 -0.190 0.000 1.131 257 R CA 1.537 57.516 56.100 -0.202 0.000 0.960 257 R CB -0.244 29.979 30.300 -0.129 0.000 0.856 257 R HN 0.313 nan 8.270 nan 0.000 0.436 258 Q N 0.255 119.974 119.800 -0.134 0.000 2.084 258 Q HA -0.179 4.148 4.340 -0.022 0.000 0.202 258 Q C 2.114 178.039 176.000 -0.124 0.000 0.978 258 Q CA 1.980 57.709 55.803 -0.124 0.000 0.844 258 Q CB -0.070 28.611 28.738 -0.095 0.000 0.898 258 Q HN 0.228 nan 8.270 nan 0.000 0.426 259 S N -0.135 115.493 115.700 -0.119 0.000 2.368 259 S HA -0.130 4.327 4.470 -0.022 0.000 0.224 259 S C 1.880 176.421 174.600 -0.099 0.000 1.029 259 S CA 0.985 59.119 58.200 -0.110 0.000 0.988 259 S CB -0.307 62.834 63.200 -0.098 0.000 0.838 259 S HN 0.462 nan 8.310 nan 0.000 0.462 260 L N 2.295 123.422 121.223 -0.160 0.000 2.017 260 L HA 0.034 4.361 4.340 -0.022 0.000 0.208 260 L C 2.467 179.277 176.870 -0.100 0.000 1.073 260 L CA 2.160 56.879 54.840 -0.202 0.000 0.745 260 L CB -0.845 40.939 42.059 -0.460 0.000 0.894 260 L HN 0.316 nan 8.230 nan 0.000 0.432 261 R N -0.282 120.144 120.500 -0.122 0.000 2.083 261 R HA -0.249 4.078 4.340 -0.022 0.000 0.237 261 R C 2.484 178.799 176.300 0.025 0.000 1.137 261 R CA 2.089 58.156 56.100 -0.056 0.000 0.951 261 R CB -0.320 29.808 30.300 -0.288 0.000 0.851 261 R HN 0.433 nan 8.270 nan 0.000 0.434 262 K N 0.128 120.518 120.400 -0.017 0.000 2.026 262 K HA -0.154 4.153 4.320 -0.022 0.000 0.208 262 K C 2.163 178.827 176.600 0.107 0.000 1.048 262 K CA 1.957 58.263 56.287 0.030 0.000 0.929 262 K CB -0.058 32.441 32.500 -0.002 0.000 0.713 262 K HN 0.220 nan 8.250 nan 0.000 0.439 263 M N 0.321 119.991 119.600 0.117 0.000 2.117 263 M HA -0.157 4.310 4.480 -0.022 0.000 0.262 263 M C 2.197 178.580 176.300 0.139 0.000 1.065 263 M CA 1.235 56.627 55.300 0.154 0.000 1.114 263 M CB -0.213 32.472 32.600 0.142 0.000 1.361 263 M HN 0.001 nan 8.290 nan 0.000 0.408 264 V N 0.933 120.953 119.914 0.176 0.000 2.332 264 V HA -0.266 3.841 4.120 -0.022 0.000 0.248 264 V C 2.243 178.475 176.094 0.229 0.000 1.055 264 V CA 1.774 64.214 62.300 0.235 0.000 1.038 264 V CB -0.571 31.492 31.823 0.400 0.000 0.651 264 V HN 0.416 nan 8.190 nan 0.000 0.450 265 I N 0.000 120.728 120.570 0.263 0.000 2.179 265 I HA -0.224 3.933 4.170 -0.022 0.000 0.242 265 I C 2.302 178.497 176.117 0.130 0.000 1.088 265 I CA 1.627 63.055 61.300 0.213 0.000 1.357 265 I CB -0.517 37.584 38.000 0.168 0.000 1.051 265 I HN 0.302 nan 8.210 nan 0.000 0.409 266 D N 0.923 121.391 120.400 0.114 0.000 2.149 266 D HA -0.154 4.473 4.640 -0.022 0.000 0.198 266 D C 2.211 178.544 176.300 0.055 0.000 0.990 266 D CA 1.415 55.463 54.000 0.080 0.000 0.839 266 D CB -0.156 40.697 40.800 0.089 0.000 0.948 266 D HN 0.359 nan 8.370 nan 0.000 0.460 267 I N 0.094 120.701 120.570 0.062 0.000 2.193 267 I HA -0.188 3.969 4.170 -0.022 0.000 0.240 267 I C 2.395 178.541 176.117 0.049 0.000 1.084 267 I CA 0.513 61.835 61.300 0.035 0.000 1.365 267 I CB -0.165 37.850 38.000 0.025 0.000 1.064 267 I HN -0.127 nan 8.210 nan 0.000 0.410 268 V N 1.205 121.167 119.914 0.081 0.000 2.407 268 V HA -0.250 3.857 4.120 -0.022 0.000 0.248 268 V C 2.392 178.546 176.094 0.100 0.000 1.055 268 V CA 1.552 63.915 62.300 0.106 0.000 1.049 268 V CB -0.510 31.384 31.823 0.118 0.000 0.662 268 V HN 0.375 nan 8.190 nan 0.000 0.455 269 L N 0.213 121.481 121.223 0.074 0.000 2.191 269 L HA -0.137 4.190 4.340 -0.022 0.000 0.212 269 L C 2.511 179.403 176.870 0.035 0.000 1.103 269 L CA 1.360 56.229 54.840 0.049 0.000 0.769 269 L CB -0.638 41.444 42.059 0.037 0.000 0.908 269 L HN 0.383 nan 8.230 nan 0.000 0.438 270 A N -0.392 122.442 122.820 0.024 0.000 2.206 270 A HA -0.099 4.208 4.320 -0.022 0.000 0.211 270 A C 2.179 179.748 177.584 -0.025 0.000 1.158 270 A CA 1.379 53.404 52.037 -0.020 0.000 0.761 270 A CB -0.650 18.326 19.000 -0.039 0.000 0.801 270 A HN 0.499 nan 8.150 nan 0.000 0.473 271 T N -2.395 112.197 114.554 0.063 0.000 3.148 271 T HA 0.007 4.344 4.350 -0.022 0.000 0.253 271 T C 0.525 175.324 174.700 0.165 0.000 1.134 271 T CA 0.310 62.498 62.100 0.147 0.000 1.051 271 T CB -0.416 68.589 68.868 0.228 0.000 0.959 271 T HN 0.322 nan 8.240 nan 0.000 0.525 272 D N 1.609 122.069 120.400 0.101 0.000 2.412 272 D HA -0.009 4.618 4.640 -0.022 0.000 0.257 272 D C 1.204 177.565 176.300 0.102 0.000 1.217 272 D CA -0.214 53.845 54.000 0.098 0.000 0.897 272 D CB 0.689 41.520 40.800 0.052 0.000 1.132 272 D HN 0.014 nan 8.370 nan 0.000 0.493 273 M N 2.735 122.427 119.600 0.152 0.000 2.358 273 M HA -0.151 4.316 4.480 -0.022 0.000 0.264 273 M C 1.980 178.369 176.300 0.150 0.000 1.064 273 M CA 0.779 56.190 55.300 0.184 0.000 1.093 273 M CB -1.239 31.475 32.600 0.191 0.000 1.401 273 M HN 0.504 nan 8.290 nan 0.000 0.440 274 S N -0.311 115.451 115.700 0.103 0.000 2.515 274 S HA -0.048 4.409 4.470 -0.022 0.000 0.231 274 S C 1.491 176.135 174.600 0.073 0.000 0.987 274 S CA 0.530 58.782 58.200 0.086 0.000 0.936 274 S CB -0.258 62.978 63.200 0.060 0.000 0.766 274 S HN 0.519 nan 8.310 nan 0.000 0.528 275 K N -0.139 120.292 120.400 0.051 0.000 2.374 275 K HA 0.168 4.475 4.320 -0.022 0.000 0.196 275 K C 1.390 177.971 176.600 -0.032 0.000 1.023 275 K CA 0.213 56.500 56.287 0.000 0.000 1.103 275 K CB -0.070 32.409 32.500 -0.035 0.000 0.848 275 K HN 0.501 nan 8.250 nan 0.000 0.528 276 H N 1.836 120.871 119.070 -0.059 0.000 2.265 276 H HA -0.141 4.402 4.556 -0.022 0.000 0.295 276 H C 1.928 177.258 175.328 0.005 0.000 1.084 276 H CA 2.040 58.063 56.048 -0.041 0.000 1.261 276 H CB 0.160 30.005 29.762 0.137 0.000 1.360 276 H HN -0.038 nan 8.280 nan 0.000 0.487 277 M N 0.519 120.066 119.600 -0.087 0.000 2.108 277 M HA -0.179 4.288 4.480 -0.022 0.000 0.261 277 M C 1.897 178.120 176.300 -0.128 0.000 1.066 277 M CA 1.283 56.508 55.300 -0.125 0.000 1.107 277 M CB -0.951 31.667 32.600 0.030 0.000 1.356 277 M HN 0.452 nan 8.290 nan 0.000 0.406 278 N N 0.494 119.144 118.700 -0.083 0.000 2.120 278 N HA -0.131 4.596 4.740 -0.022 0.000 0.188 278 N C 1.814 177.266 175.510 -0.097 0.000 1.024 278 N CA 1.029 54.037 53.050 -0.069 0.000 0.852 278 N CB -0.497 37.964 38.487 -0.044 0.000 1.003 278 N HN 0.219 nan 8.380 nan 0.000 0.424 279 L N 1.122 122.259 121.223 -0.142 0.000 2.056 279 L HA -0.036 4.291 4.340 -0.022 0.000 0.207 279 L C 2.100 178.891 176.870 -0.132 0.000 1.078 279 L CA 1.052 55.805 54.840 -0.145 0.000 0.749 279 L CB -0.764 41.162 42.059 -0.221 0.000 0.901 279 L HN 0.075 nan 8.230 nan 0.000 0.433 280 L N -0.386 120.710 121.223 -0.211 0.000 2.056 280 L HA -0.064 4.263 4.340 -0.022 0.000 0.207 280 L C 2.506 179.320 176.870 -0.094 0.000 1.078 280 L CA 2.034 56.771 54.840 -0.171 0.000 0.749 280 L CB -1.172 40.710 42.059 -0.295 0.000 0.901 280 L HN 0.250 nan 8.230 nan 0.000 0.433 281 A N -0.520 122.246 122.820 -0.090 0.000 1.873 281 A HA -0.261 4.046 4.320 -0.022 0.000 0.218 281 A C 2.028 179.587 177.584 -0.041 0.000 1.193 281 A CA 2.087 54.093 52.037 -0.052 0.000 0.629 281 A CB -1.019 17.956 19.000 -0.043 0.000 0.826 281 A HN 0.561 nan 8.150 nan 0.000 0.447 282 D N -0.582 119.791 120.400 -0.044 0.000 2.149 282 D HA -0.131 4.496 4.640 -0.022 0.000 0.198 282 D C 1.813 178.097 176.300 -0.028 0.000 0.990 282 D CA 1.278 55.258 54.000 -0.034 0.000 0.839 282 D CB -0.367 40.412 40.800 -0.035 0.000 0.948 282 D HN 0.350 nan 8.370 nan 0.000 0.460 283 L N 1.249 122.458 121.223 -0.024 0.000 2.056 283 L HA -0.135 4.192 4.340 -0.022 0.000 0.207 283 L C 2.015 178.871 176.870 -0.023 0.000 1.078 283 L CA 1.706 56.542 54.840 -0.007 0.000 0.749 283 L CB -0.226 41.846 42.059 0.021 0.000 0.901 283 L HN -0.158 nan 8.230 nan 0.000 0.433 284 K N -1.367 119.018 120.400 -0.026 0.000 2.026 284 K HA -0.145 4.162 4.320 -0.022 0.000 0.208 284 K C 1.923 178.505 176.600 -0.031 0.000 1.048 284 K CA 1.901 58.172 56.287 -0.027 0.000 0.929 284 K CB -0.454 32.033 32.500 -0.022 0.000 0.713 284 K HN 0.352 nan 8.250 nan 0.000 0.439 285 T N 1.663 116.200 114.554 -0.029 0.000 2.720 285 T HA -0.189 4.148 4.350 -0.022 0.000 0.268 285 T C 1.698 176.377 174.700 -0.035 0.000 1.037 285 T CA 1.436 63.519 62.100 -0.029 0.000 1.144 285 T CB -0.115 68.738 68.868 -0.025 0.000 0.864 285 T HN 0.262 nan 8.240 nan 0.000 0.444 286 M N 0.755 120.331 119.600 -0.039 0.000 2.296 286 M HA -0.073 4.394 4.480 -0.022 0.000 0.265 286 M C 1.887 178.149 176.300 -0.063 0.000 1.064 286 M CA 1.149 56.419 55.300 -0.049 0.000 1.109 286 M CB -0.106 32.464 32.600 -0.049 0.000 1.396 286 M HN 0.099 nan 8.290 nan 0.000 0.430 287 V N 1.220 121.097 119.914 -0.063 0.000 2.346 287 V HA -0.225 3.882 4.120 -0.022 0.000 0.244 287 V C 1.962 178.019 176.094 -0.063 0.000 1.037 287 V CA 2.123 64.380 62.300 -0.073 0.000 1.029 287 V CB -0.956 30.828 31.823 -0.066 0.000 0.663 287 V HN 0.628 nan 8.190 nan 0.000 0.454 288 E N 1.357 121.528 120.200 -0.049 0.000 2.512 288 E HA -0.095 4.242 4.350 -0.022 0.000 0.195 288 E C 1.093 177.667 176.600 -0.042 0.000 1.083 288 E CA 1.116 57.490 56.400 -0.043 0.000 0.873 288 E CB -0.248 29.432 29.700 -0.033 0.000 0.897 288 E HN 0.698 nan 8.360 nan 0.000 0.514 289 T N -2.128 112.398 114.554 -0.047 0.000 3.403 289 T HA 0.141 4.478 4.350 -0.022 0.000 0.308 289 T C 0.116 174.785 174.700 -0.052 0.000 0.952 289 T CA -0.744 61.330 62.100 -0.044 0.000 0.970 289 T CB 0.154 69.000 68.868 -0.036 0.000 1.189 289 T HN 0.051 nan 8.240 nan 0.000 0.528 290 K N 1.937 122.299 120.400 -0.063 0.000 2.380 290 K HA 0.272 4.579 4.320 -0.022 0.000 0.267 290 K C -0.724 175.835 176.600 -0.069 0.000 0.990 290 K CA -0.013 56.230 56.287 -0.074 0.000 0.946 290 K CB 0.455 32.901 32.500 -0.090 0.000 0.937 290 K HN 0.248 nan 8.250 nan 0.000 0.491 291 K N 2.701 123.058 120.400 -0.072 0.000 2.482 291 K HA 0.306 4.613 4.320 -0.022 0.000 0.251 291 K C -1.013 175.544 176.600 -0.072 0.000 0.936 291 K CA -0.946 55.302 56.287 -0.065 0.000 0.791 291 K CB 2.051 34.517 32.500 -0.056 0.000 1.213 291 K HN 0.493 nan 8.250 nan 0.000 0.428 292 V N -1.294 118.581 119.914 -0.065 0.000 3.164 292 V HA 0.643 4.750 4.120 -0.022 0.000 0.313 292 V C -0.126 175.936 176.094 -0.053 0.000 1.188 292 V CA -0.549 61.712 62.300 -0.065 0.000 1.058 292 V CB 1.755 33.540 31.823 -0.064 0.000 1.110 292 V HN 0.749 nan 8.190 nan 0.000 0.453 293 T N -0.230 114.294 114.554 -0.050 0.000 2.797 293 T HA 0.350 4.687 4.350 -0.022 0.000 0.267 293 T C 1.189 175.869 174.700 -0.034 0.000 0.986 293 T CA 0.405 62.480 62.100 -0.041 0.000 0.999 293 T CB 1.196 70.039 68.868 -0.041 0.000 1.508 293 T HN 0.951 nan 8.240 nan 0.000 0.595 294 S N 0.339 116.022 115.700 -0.029 0.000 2.338 294 S HA -0.101 4.356 4.470 -0.022 0.000 0.218 294 S C 2.063 176.650 174.600 -0.022 0.000 1.032 294 S CA 1.792 59.978 58.200 -0.023 0.000 0.999 294 S CB -0.848 62.340 63.200 -0.020 0.000 0.905 294 S HN 0.522 nan 8.310 nan 0.000 0.439 295 S N 0.208 115.894 115.700 -0.022 0.000 2.537 295 S HA 0.162 4.619 4.470 -0.022 0.000 0.240 295 S C 1.419 176.006 174.600 -0.022 0.000 0.981 295 S CA 0.885 59.074 58.200 -0.020 0.000 0.948 295 S CB -0.458 62.730 63.200 -0.020 0.000 0.759 295 S HN 1.064 nan 8.310 nan 0.000 0.531 296 G N 0.472 109.255 108.800 -0.028 0.000 2.157 296 G HA2 -0.246 3.701 3.960 -0.022 0.000 0.248 296 G HA3 -0.246 3.701 3.960 -0.022 0.000 0.248 296 G C 0.131 175.004 174.900 -0.045 0.000 0.979 296 G CA 0.012 45.092 45.100 -0.032 0.000 0.650 296 G HN 0.420 nan 8.290 nan 0.000 0.529 297 V N 1.510 121.394 119.914 -0.050 0.000 2.637 297 V HA 0.450 4.557 4.120 -0.022 0.000 0.296 297 V C 1.257 177.300 176.094 -0.085 0.000 1.046 297 V CA -0.284 61.977 62.300 -0.066 0.000 1.066 297 V CB 1.406 33.192 31.823 -0.062 0.000 0.968 297 V HN 0.495 nan 8.190 nan 0.000 0.483 298 L N 5.684 126.841 121.223 -0.111 0.000 2.461 298 L HA 0.262 4.589 4.340 -0.022 0.000 0.272 298 L C -0.235 176.555 176.870 -0.133 0.000 1.197 298 L CA 0.649 55.411 54.840 -0.130 0.000 0.836 298 L CB 0.257 42.217 42.059 -0.165 0.000 1.105 298 L HN 0.516 nan 8.230 nan 0.000 0.477 299 L N 6.657 127.811 121.223 -0.116 0.000 2.324 299 L HA 0.394 4.721 4.340 -0.022 0.000 0.274 299 L C -1.003 175.804 176.870 -0.105 0.000 1.012 299 L CA -0.283 54.493 54.840 -0.105 0.000 0.859 299 L CB 0.806 42.819 42.059 -0.076 0.000 1.224 299 L HN 0.501 nan 8.230 nan 0.000 0.429 300 L N 2.826 123.972 121.223 -0.129 0.000 2.313 300 L HA 0.277 4.604 4.340 -0.022 0.000 0.273 300 L C 0.511 177.339 176.870 -0.071 0.000 1.028 300 L CA -0.263 54.513 54.840 -0.107 0.000 0.871 300 L CB 1.654 43.622 42.059 -0.152 0.000 1.242 300 L HN 0.472 nan 8.230 nan 0.000 0.434 301 D N 1.470 121.846 120.400 -0.040 0.000 2.162 301 D HA -0.050 4.577 4.640 -0.022 0.000 0.205 301 D C 0.605 176.915 176.300 0.018 0.000 0.964 301 D CA 0.805 54.796 54.000 -0.014 0.000 0.847 301 D CB 0.539 41.331 40.800 -0.013 0.000 0.988 301 D HN 0.367 nan 8.370 nan 0.000 0.480 302 N N 0.528 119.240 118.700 0.019 0.000 2.514 302 N HA -0.033 4.694 4.740 -0.022 0.000 0.277 302 N C 0.286 175.843 175.510 0.079 0.000 1.126 302 N CA -0.168 52.914 53.050 0.054 0.000 0.978 302 N CB 0.896 39.403 38.487 0.033 0.000 1.106 302 N HN 0.207 nan 8.380 nan 0.000 0.461 303 Y N 2.691 123.007 120.300 0.027 0.000 2.207 303 Y HA -0.281 4.256 4.550 -0.021 0.000 0.287 303 Y C 2.451 178.382 175.900 0.052 0.000 1.156 303 Y CA 1.967 60.095 58.100 0.046 0.000 1.182 303 Y CB -0.300 38.183 38.460 0.037 0.000 0.979 303 Y HN 0.601 nan 8.280 nan 0.000 0.521 304 S N -0.097 115.558 115.700 -0.076 0.000 2.365 304 S HA -0.227 4.230 4.470 -0.022 0.000 0.225 304 S C 1.760 176.265 174.600 -0.158 0.000 1.039 304 S CA 1.997 60.111 58.200 -0.143 0.000 1.033 304 S CB -0.535 62.661 63.200 -0.006 0.000 0.887 304 S HN 0.669 nan 8.310 nan 0.000 0.447 305 D N 0.629 120.979 120.400 -0.084 0.000 2.149 305 D HA -0.017 4.610 4.640 -0.022 0.000 0.201 305 D C 2.296 178.576 176.300 -0.034 0.000 0.972 305 D CA 0.787 54.755 54.000 -0.053 0.000 0.835 305 D CB -0.283 40.496 40.800 -0.034 0.000 0.966 305 D HN 0.491 nan 8.370 nan 0.000 0.476 306 R N 0.340 120.818 120.500 -0.036 0.000 2.073 306 R HA -0.094 4.233 4.340 -0.022 0.000 0.234 306 R C 2.331 178.680 176.300 0.082 0.000 1.134 306 R CA 0.691 56.863 56.100 0.120 0.000 0.952 306 R CB -0.411 29.982 30.300 0.154 0.000 0.850 306 R HN 0.117 nan 8.270 nan 0.000 0.433 307 I N 1.430 121.853 120.570 -0.245 0.000 2.361 307 I HA -0.248 3.909 4.170 -0.022 0.000 0.251 307 I C 2.421 178.468 176.117 -0.116 0.000 1.133 307 I CA 1.478 62.623 61.300 -0.259 0.000 1.413 307 I CB -0.274 37.405 38.000 -0.535 0.000 1.073 307 I HN 0.174 nan 8.210 nan 0.000 0.424 308 Q N -0.383 119.362 119.800 -0.093 0.000 2.124 308 Q HA -0.164 4.163 4.340 -0.022 0.000 0.202 308 Q C 2.158 178.180 176.000 0.036 0.000 0.977 308 Q CA 2.039 57.821 55.803 -0.034 0.000 0.850 308 Q CB 0.043 28.760 28.738 -0.035 0.000 0.901 308 Q HN 0.449 nan 8.270 nan 0.000 0.429 309 V N 0.805 120.779 119.914 0.101 0.000 2.379 309 V HA -0.252 3.855 4.120 -0.022 0.000 0.245 309 V C 2.267 178.473 176.094 0.187 0.000 1.044 309 V CA 1.353 63.790 62.300 0.227 0.000 1.036 309 V CB -0.453 31.589 31.823 0.366 0.000 0.664 309 V HN 0.399 nan 8.190 nan 0.000 0.453 310 L N -0.502 120.730 121.223 0.017 0.000 2.083 310 L HA -0.236 4.091 4.340 -0.022 0.000 0.209 310 L C 2.696 179.521 176.870 -0.076 0.000 1.083 310 L CA 1.600 56.351 54.840 -0.148 0.000 0.752 310 L CB -0.577 41.325 42.059 -0.262 0.000 0.899 310 L HN 0.403 nan 8.230 nan 0.000 0.433 311 Q N -0.318 119.459 119.800 -0.039 0.000 2.050 311 Q HA -0.177 4.150 4.340 -0.022 0.000 0.202 311 Q C 2.025 178.013 176.000 -0.019 0.000 0.980 311 Q CA 1.353 57.137 55.803 -0.033 0.000 0.840 311 Q CB -0.141 28.576 28.738 -0.036 0.000 0.898 311 Q HN 0.499 nan 8.270 nan 0.000 0.424 312 N N 0.405 119.114 118.700 0.016 0.000 2.309 312 N HA -0.129 4.598 4.740 -0.022 0.000 0.182 312 N C 1.709 177.119 175.510 -0.167 0.000 1.018 312 N CA 0.880 53.945 53.050 0.026 0.000 0.876 312 N CB -0.068 38.502 38.487 0.139 0.000 0.972 312 N HN 0.292 nan 8.380 nan 0.000 0.434 313 M N 0.643 120.131 119.600 -0.186 0.000 2.077 313 M HA -0.118 4.349 4.480 -0.022 0.000 0.261 313 M C 1.802 177.882 176.300 -0.367 0.000 1.070 313 M CA 1.380 56.389 55.300 -0.485 0.000 1.125 313 M CB 0.018 32.504 32.600 -0.189 0.000 1.339 313 M HN -0.159 nan 8.290 nan 0.000 0.409 314 V N -0.028 119.767 119.914 -0.198 0.000 2.515 314 V HA -0.266 3.841 4.120 -0.022 0.000 0.250 314 V C 2.343 178.350 176.094 -0.145 0.000 1.058 314 V CA 2.185 64.382 62.300 -0.171 0.000 1.064 314 V CB -1.288 30.456 31.823 -0.132 0.000 0.675 314 V HN 0.615 nan 8.190 nan 0.000 0.461 315 H N -0.486 118.461 119.070 -0.204 0.000 2.357 315 H HA -0.165 4.381 4.556 -0.018 0.000 0.301 315 H C 2.250 177.455 175.328 -0.204 0.000 1.082 315 H CA 2.194 58.155 56.048 -0.145 0.000 1.342 315 H CB -0.575 29.131 29.762 -0.094 0.000 1.389 315 H HN 0.394 nan 8.280 nan 0.000 0.511 316 C N 0.382 119.400 119.300 -0.469 0.000 2.429 316 C HA -0.005 4.442 4.460 -0.022 0.000 0.277 316 C C 3.105 177.956 174.990 -0.231 0.000 1.262 316 C CA 1.028 59.602 59.018 -0.741 0.000 1.733 316 C CB -1.339 25.505 27.740 -1.493 0.000 2.010 316 C HN 0.783 nan 8.230 nan 0.000 0.483 317 A N 0.163 122.878 122.820 -0.175 0.000 1.933 317 A HA -0.227 4.080 4.320 -0.022 0.000 0.218 317 A C 1.881 179.411 177.584 -0.090 0.000 1.175 317 A CA 2.236 54.255 52.037 -0.030 0.000 0.628 317 A CB -0.658 18.277 19.000 -0.108 0.000 0.814 317 A HN 0.552 nan 8.150 nan 0.000 0.444 318 D N -0.367 119.953 120.400 -0.134 0.000 2.178 318 D HA -0.055 4.572 4.640 -0.022 0.000 0.201 318 D C 1.016 177.345 176.300 0.048 0.000 0.980 318 D CA 0.872 54.851 54.000 -0.035 0.000 0.842 318 D CB -0.093 40.715 40.800 0.014 0.000 0.948 318 D HN 0.394 nan 8.370 nan 0.000 0.472 319 L N 0.379 121.588 121.223 -0.024 0.000 3.034 319 L HA 0.204 4.531 4.340 -0.022 0.000 0.245 319 L C 1.234 178.228 176.870 0.207 0.000 1.295 319 L CA -0.096 54.774 54.840 0.050 0.000 1.068 319 L CB 0.371 42.359 42.059 -0.117 0.000 1.426 319 L HN -0.024 nan 8.230 nan 0.000 0.531 320 S N -3.335 112.460 115.700 0.158 0.000 2.535 320 S HA 0.011 4.468 4.470 -0.022 0.000 0.214 320 S C 1.204 175.748 174.600 -0.094 0.000 0.980 320 S CA -0.184 58.121 58.200 0.174 0.000 0.907 320 S CB -0.206 63.138 63.200 0.240 0.000 0.790 320 S HN 0.503 nan 8.310 nan 0.000 0.510 321 N N 3.047 121.662 118.700 -0.141 0.000 2.060 321 N HA -0.082 4.645 4.740 -0.022 0.000 0.195 321 N C -1.314 173.990 175.510 -0.344 0.000 1.028 321 N CA 1.638 54.596 53.050 -0.154 0.000 0.861 321 N CB -0.943 37.542 38.487 -0.004 0.000 1.029 321 N HN 0.417 nan 8.380 nan 0.000 0.428 322 P HA -0.072 nan 4.420 nan 0.000 0.230 322 P C 0.919 177.871 177.300 -0.580 0.000 1.158 322 P CA 1.193 63.574 63.100 -1.198 0.000 0.769 322 P CB -0.036 31.254 31.700 -0.684 0.000 0.807 323 T N -5.405 108.928 114.554 -0.368 0.000 3.086 323 T HA 0.173 4.510 4.350 -0.022 0.000 0.250 323 T C 0.813 175.530 174.700 0.027 0.000 1.074 323 T CA -0.148 61.806 62.100 -0.242 0.000 0.988 323 T CB -0.174 68.389 68.868 -0.509 0.000 0.988 323 T HN -0.168 nan 8.240 nan 0.000 0.530 324 K N 1.924 122.304 120.400 -0.033 0.000 2.148 324 K HA 0.493 4.800 4.320 -0.022 0.000 0.239 324 K C -2.822 173.809 176.600 0.053 0.000 1.018 324 K CA -2.780 53.503 56.287 -0.007 0.000 0.923 324 K CB 0.136 32.595 32.500 -0.069 0.000 1.117 324 K HN 0.008 nan 8.250 nan 0.000 0.477 325 P HA -0.059 nan 4.420 nan 0.000 0.265 325 P C 0.916 178.239 177.300 0.037 0.000 1.187 325 P CA -0.048 63.059 63.100 0.011 0.000 0.766 325 P CB 0.399 32.072 31.700 -0.045 0.000 0.820 326 L N 3.807 125.024 121.223 -0.011 0.000 2.051 326 L HA -0.262 4.065 4.340 -0.022 0.000 0.214 326 L C 2.270 179.064 176.870 -0.127 0.000 1.076 326 L CA 1.975 56.767 54.840 -0.080 0.000 0.758 326 L CB -1.133 40.716 42.059 -0.350 0.000 0.890 326 L HN 0.466 nan 8.230 nan 0.000 0.433 327 Q N -1.069 118.644 119.800 -0.145 0.000 2.135 327 Q HA -0.222 4.105 4.340 -0.022 0.000 0.204 327 Q C 2.212 178.158 176.000 -0.089 0.000 0.981 327 Q CA 1.990 57.704 55.803 -0.148 0.000 0.856 327 Q CB -0.104 28.554 28.738 -0.133 0.000 0.902 327 Q HN 0.625 nan 8.270 nan 0.000 0.425 328 L N -0.793 120.431 121.223 0.002 0.000 2.068 328 L HA -0.140 4.188 4.340 -0.022 0.000 0.204 328 L C 2.441 179.470 176.870 0.264 0.000 1.076 328 L CA 0.786 55.690 54.840 0.106 0.000 0.753 328 L CB -0.678 41.466 42.059 0.140 0.000 0.910 328 L HN 0.312 nan 8.230 nan 0.000 0.439 329 Y N 1.729 122.144 120.300 0.192 0.000 2.128 329 Y HA -0.261 4.273 4.550 -0.026 0.000 0.284 329 Y C 2.669 178.731 175.900 0.270 0.000 1.154 329 Y CA 1.474 59.764 58.100 0.316 0.000 1.149 329 Y CB -0.497 38.106 38.460 0.239 0.000 0.976 329 Y HN 0.036 nan 8.280 nan 0.000 0.505 330 R N -0.152 120.383 120.500 0.058 0.000 2.105 330 R HA -0.196 4.131 4.340 -0.022 0.000 0.239 330 R C 2.336 178.614 176.300 -0.037 0.000 1.135 330 R CA 1.807 57.872 56.100 -0.058 0.000 0.967 330 R CB -0.334 29.861 30.300 -0.174 0.000 0.861 330 R HN 0.529 nan 8.270 nan 0.000 0.442 331 Q N -0.759 118.962 119.800 -0.132 0.000 2.079 331 Q HA -0.176 4.151 4.340 -0.022 0.000 0.200 331 Q C 1.820 177.727 176.000 -0.156 0.000 0.974 331 Q CA 1.462 57.062 55.803 -0.339 0.000 0.840 331 Q CB -0.102 28.130 28.738 -0.843 0.000 0.898 331 Q HN 0.480 nan 8.270 nan 0.000 0.430 332 W N 0.409 121.826 121.300 0.195 0.000 2.363 332 W HA -0.152 4.472 4.660 -0.060 0.000 0.296 332 W C 2.406 179.030 176.519 0.174 0.000 1.212 332 W CA 1.029 58.556 57.345 0.303 0.000 1.260 332 W CB -0.147 29.557 29.460 0.407 0.000 1.131 332 W HN 0.085 nan 8.180 nan 0.000 0.530 333 T N -0.077 114.671 114.554 0.323 0.000 2.777 333 T HA -0.194 4.143 4.350 -0.022 0.000 0.266 333 T C 1.081 175.779 174.700 -0.003 0.000 1.040 333 T CA 1.707 63.868 62.100 0.103 0.000 1.141 333 T CB -0.496 68.398 68.868 0.042 0.000 0.868 333 T HN 0.019 nan 8.240 nan 0.000 0.444 334 D N 0.951 121.355 120.400 0.006 0.000 2.123 334 D HA -0.056 4.571 4.640 -0.022 0.000 0.196 334 D C 2.403 178.663 176.300 -0.066 0.000 0.992 334 D CA 1.039 55.015 54.000 -0.040 0.000 0.833 334 D CB -0.195 40.567 40.800 -0.064 0.000 0.954 334 D HN 0.330 nan 8.370 nan 0.000 0.455 335 R N -0.161 120.334 120.500 -0.008 0.000 2.066 335 R HA -0.069 4.258 4.340 -0.022 0.000 0.232 335 R C 2.334 178.583 176.300 -0.085 0.000 1.131 335 R CA 0.573 56.689 56.100 0.027 0.000 0.955 335 R CB -0.353 30.062 30.300 0.192 0.000 0.851 335 R HN 0.134 nan 8.270 nan 0.000 0.432 336 I N 0.613 121.056 120.570 -0.212 0.000 2.286 336 I HA -0.231 3.926 4.170 -0.022 0.000 0.248 336 I C 1.829 177.389 176.117 -0.928 0.000 1.115 336 I CA 1.508 62.336 61.300 -0.786 0.000 1.392 336 I CB -0.009 37.304 38.000 -1.145 0.000 1.065 336 I HN 0.123 nan 8.210 nan 0.000 0.418 337 M N -0.324 118.920 119.600 -0.594 0.000 2.175 337 M HA -0.158 4.309 4.480 -0.022 0.000 0.264 337 M C 2.198 178.079 176.300 -0.698 0.000 1.063 337 M CA 1.404 56.298 55.300 -0.675 0.000 1.119 337 M CB -1.421 30.870 32.600 -0.515 0.000 1.377 337 M HN 0.262 nan 8.290 nan 0.000 0.415 338 E N 0.751 120.754 120.200 -0.329 0.000 2.077 338 E HA -0.191 4.146 4.350 -0.022 0.000 0.193 338 E C 1.891 178.438 176.600 -0.089 0.000 0.989 338 E CA 1.692 58.028 56.400 -0.106 0.000 0.800 338 E CB -0.161 29.517 29.700 -0.038 0.000 0.746 338 E HN 0.558 nan 8.360 nan 0.000 0.452 339 E N -1.304 118.790 120.200 -0.176 0.000 2.077 339 E HA -0.164 4.173 4.350 -0.022 0.000 0.193 339 E C 1.711 178.300 176.600 -0.017 0.000 0.989 339 E CA 1.044 57.380 56.400 -0.107 0.000 0.800 339 E CB -0.187 29.415 29.700 -0.164 0.000 0.746 339 E HN 0.256 nan 8.360 nan 0.000 0.452 340 F N 0.109 119.938 119.950 -0.202 0.000 2.102 340 F HA -0.165 4.350 4.527 -0.019 0.000 0.298 340 F C 2.091 177.864 175.800 -0.044 0.000 1.105 340 F CA 0.860 58.744 58.000 -0.192 0.000 1.239 340 F CB -0.976 37.821 39.000 -0.340 0.000 0.991 340 F HN 0.110 nan 8.300 nan 0.000 0.474 341 F N 0.447 120.483 119.950 0.144 0.000 2.171 341 F HA -0.142 4.374 4.527 -0.019 0.000 0.300 341 F C 2.419 178.227 175.800 0.014 0.000 1.090 341 F CA 0.925 58.950 58.000 0.042 0.000 1.293 341 F CB -1.361 37.639 39.000 -0.001 0.000 1.013 341 F HN -0.056 nan 8.300 nan 0.000 0.486 342 R N -0.155 120.461 120.500 0.195 0.000 2.120 342 R HA -0.192 4.135 4.340 -0.022 0.000 0.234 342 R C 2.183 178.510 176.300 0.045 0.000 1.123 342 R CA 1.398 57.555 56.100 0.096 0.000 0.975 342 R CB -0.479 29.857 30.300 0.060 0.000 0.866 342 R HN 0.412 nan 8.270 nan 0.000 0.446 343 Q N 0.032 119.849 119.800 0.028 0.000 2.062 343 Q HA -0.083 4.244 4.340 -0.022 0.000 0.196 343 Q C 2.100 178.117 176.000 0.028 0.000 0.967 343 Q CA 1.508 57.257 55.803 -0.090 0.000 0.832 343 Q CB -0.170 28.491 28.738 -0.128 0.000 0.899 343 Q HN 0.386 nan 8.270 nan 0.000 0.442 344 G N 0.880 109.740 108.800 0.100 0.000 2.469 344 G HA2 -0.295 3.652 3.960 -0.022 0.000 0.220 344 G HA3 -0.295 3.652 3.960 -0.022 0.000 0.220 344 G C 0.904 175.869 174.900 0.108 0.000 1.136 344 G CA 1.208 46.379 45.100 0.117 0.000 0.759 344 G HN 0.405 nan 8.290 nan 0.000 0.562 345 D N 0.393 120.849 120.400 0.094 0.000 2.117 345 D HA -0.047 4.580 4.640 -0.022 0.000 0.197 345 D C 2.692 179.056 176.300 0.107 0.000 0.987 345 D CA 0.601 54.650 54.000 0.082 0.000 0.829 345 D CB -0.249 40.588 40.800 0.062 0.000 0.961 345 D HN 0.294 nan 8.370 nan 0.000 0.460 346 R N 0.622 121.200 120.500 0.129 0.000 2.115 346 R HA -0.054 4.273 4.340 -0.022 0.000 0.230 346 R C 2.045 178.500 176.300 0.257 0.000 1.111 346 R CA 0.851 57.073 56.100 0.203 0.000 0.976 346 R CB -0.124 30.326 30.300 0.251 0.000 0.870 346 R HN 0.366 nan 8.270 nan 0.000 0.445 347 E N 0.127 120.484 120.200 0.262 0.000 2.208 347 E HA -0.154 4.183 4.350 -0.022 0.000 0.193 347 E C 2.001 178.670 176.600 0.116 0.000 0.988 347 E CA 0.588 57.113 56.400 0.207 0.000 0.828 347 E CB 0.021 29.840 29.700 0.199 0.000 0.763 347 E HN 0.240 nan 8.360 nan 0.000 0.478 348 R N 1.358 121.922 120.500 0.107 0.000 2.100 348 R HA -0.069 4.258 4.340 -0.022 0.000 0.220 348 R C 2.148 178.489 176.300 0.069 0.000 1.091 348 R CA 0.916 57.063 56.100 0.078 0.000 0.986 348 R CB 0.116 30.465 30.300 0.081 0.000 0.888 348 R HN 0.052 nan 8.270 nan 0.000 0.444 349 E N 0.377 120.625 120.200 0.080 0.000 2.268 349 E HA -0.157 4.180 4.350 -0.022 0.000 0.195 349 E C 1.064 177.697 176.600 0.055 0.000 0.995 349 E CA 0.828 57.268 56.400 0.067 0.000 0.836 349 E CB 0.257 30.003 29.700 0.076 0.000 0.763 349 E HN 0.298 nan 8.360 nan 0.000 0.491 350 R N -1.256 119.279 120.500 0.059 0.000 2.397 350 R HA 0.162 4.489 4.340 -0.022 0.000 0.241 350 R C 0.846 177.157 176.300 0.018 0.000 0.914 350 R CA 0.450 56.569 56.100 0.033 0.000 1.071 350 R CB 1.039 31.353 30.300 0.024 0.000 1.116 350 R HN 0.200 nan 8.270 nan 0.000 0.524 351 G N 1.890 110.707 108.800 0.027 0.000 2.160 351 G HA2 -0.305 3.642 3.960 -0.022 0.000 0.251 351 G HA3 -0.305 3.642 3.960 -0.022 0.000 0.251 351 G C 0.146 175.054 174.900 0.013 0.000 1.008 351 G CA 0.279 45.390 45.100 0.018 0.000 0.724 351 G HN 0.163 nan 8.290 nan 0.000 0.514 352 M N -0.081 119.530 119.600 0.020 0.000 2.283 352 M HA 0.372 4.839 4.480 -0.022 0.000 0.314 352 M C 0.609 176.925 176.300 0.026 0.000 1.153 352 M CA -0.380 54.927 55.300 0.012 0.000 1.084 352 M CB 0.760 33.364 32.600 0.005 0.000 1.468 352 M HN 0.137 nan 8.290 nan 0.000 0.474 353 E N 1.981 122.192 120.200 0.017 0.000 2.159 353 E HA 0.146 4.483 4.350 -0.022 0.000 0.272 353 E C -0.753 175.867 176.600 0.032 0.000 1.138 353 E CA -0.123 56.288 56.400 0.019 0.000 0.915 353 E CB 0.066 29.771 29.700 0.009 0.000 1.028 353 E HN 0.432 nan 8.360 nan 0.000 0.423 354 I N 3.249 123.843 120.570 0.039 0.000 2.845 354 I HA -0.127 4.030 4.170 -0.022 0.000 0.290 354 I C 0.727 176.856 176.117 0.020 0.000 1.202 354 I CA 0.394 61.723 61.300 0.047 0.000 1.406 354 I CB 0.101 38.130 38.000 0.049 0.000 1.383 354 I HN 0.425 nan 8.210 nan 0.000 0.549 355 S N 7.877 123.587 115.700 0.016 0.000 2.566 355 S HA 0.072 4.529 4.470 -0.022 0.000 0.280 355 S C -2.020 172.525 174.600 -0.092 0.000 1.343 355 S CA -0.790 57.386 58.200 -0.040 0.000 1.036 355 S CB 0.121 63.287 63.200 -0.057 0.000 0.866 355 S HN 0.429 nan 8.310 nan 0.000 0.526 356 P HA 0.060 nan 4.420 nan 0.000 0.264 356 P C 0.279 177.443 177.300 -0.226 0.000 1.183 356 P CA 0.524 63.542 63.100 -0.137 0.000 0.763 356 P CB 0.044 31.664 31.700 -0.134 0.000 0.807 357 M N -0.322 119.202 119.600 -0.127 0.000 2.908 357 M HA -0.252 4.215 4.480 -0.022 0.000 0.191 357 M C 0.162 176.433 176.300 -0.048 0.000 0.619 357 M CA 0.665 55.904 55.300 -0.101 0.000 0.709 357 M CB -2.797 29.663 32.600 -0.233 0.000 2.554 357 M HN 0.326 nan 8.290 nan 0.000 0.356 358 C N 0.064 119.352 119.300 -0.019 0.000 3.038 358 C HA 0.186 4.633 4.460 -0.022 0.000 0.279 358 C C 0.994 176.146 174.990 0.270 0.000 1.276 358 C CA -0.295 58.798 59.018 0.125 0.000 1.697 358 C CB -0.366 27.373 27.740 -0.002 0.000 2.032 358 C HN 0.462 nan 8.230 nan 0.000 0.636 359 D N 1.698 122.214 120.400 0.193 0.000 2.428 359 D HA 0.082 4.709 4.640 -0.022 0.000 0.221 359 D C 1.241 177.478 176.300 -0.106 0.000 1.123 359 D CA 0.026 54.063 54.000 0.062 0.000 0.869 359 D CB 0.752 41.580 40.800 0.047 0.000 1.032 359 D HN 0.507 nan 8.370 nan 0.000 0.506 360 K N 3.170 123.254 120.400 -0.527 0.000 2.147 360 K HA -0.168 4.139 4.320 -0.022 0.000 0.205 360 K C 0.934 177.150 176.600 -0.640 0.000 1.049 360 K CA 1.011 56.558 56.287 -1.234 0.000 0.936 360 K CB -0.111 31.541 32.500 -1.414 0.000 0.722 360 K HN 0.399 nan 8.250 nan 0.000 0.446 361 H N 0.268 119.191 119.070 -0.245 0.000 2.555 361 H HA 0.094 4.638 4.556 -0.021 0.000 0.269 361 H C 0.219 175.494 175.328 -0.089 0.000 0.988 361 H CA 0.535 56.498 56.048 -0.141 0.000 1.178 361 H CB 0.170 29.877 29.762 -0.092 0.000 1.373 361 H HN 0.308 nan 8.280 nan 0.000 0.588 362 N N 0.580 119.284 118.700 0.008 0.000 2.697 362 N HA 0.288 5.015 4.740 -0.022 0.000 0.253 362 N C -1.478 174.054 175.510 0.037 0.000 1.604 362 N CA 0.091 53.157 53.050 0.027 0.000 0.772 362 N CB 0.564 39.074 38.487 0.039 0.000 1.267 362 N HN 0.121 nan 8.380 nan 0.000 0.510 363 A N 0.039 122.886 122.820 0.045 0.000 2.469 363 A HA 0.798 5.105 4.320 -0.022 0.000 0.299 363 A C -0.762 176.885 177.584 0.105 0.000 1.098 363 A CA -0.501 51.607 52.037 0.119 0.000 0.737 363 A CB 1.412 20.586 19.000 0.290 0.000 1.312 363 A HN 0.176 nan 8.150 nan 0.000 0.414 364 S N 0.969 116.732 115.700 0.105 0.000 2.279 364 S HA 0.257 4.714 4.470 -0.022 0.000 0.176 364 S C 0.957 175.611 174.600 0.089 0.000 1.554 364 S CA -0.462 57.789 58.200 0.084 0.000 1.242 364 S CB 0.832 64.066 63.200 0.057 0.000 1.163 364 S HN 0.594 nan 8.310 nan 0.000 0.449 365 V N 2.278 122.262 119.914 0.117 0.000 2.250 365 V HA -0.267 3.840 4.120 -0.022 0.000 0.250 365 V C 2.232 178.366 176.094 0.065 0.000 1.060 365 V CA 2.104 64.461 62.300 0.095 0.000 1.030 365 V CB -0.536 31.364 31.823 0.128 0.000 0.643 365 V HN 0.577 nan 8.190 nan 0.000 0.445 366 E N 0.154 120.424 120.200 0.117 0.000 2.051 366 E HA -0.182 4.155 4.350 -0.022 0.000 0.192 366 E C 2.217 178.871 176.600 0.090 0.000 0.991 366 E CA 1.217 57.715 56.400 0.163 0.000 0.799 366 E CB -0.336 29.467 29.700 0.171 0.000 0.748 366 E HN 0.561 nan 8.360 nan 0.000 0.449 367 K N 0.283 120.727 120.400 0.073 0.000 2.097 367 K HA -0.030 4.277 4.320 -0.022 0.000 0.206 367 K C 2.319 178.958 176.600 0.065 0.000 1.049 367 K CA 1.261 57.588 56.287 0.067 0.000 0.933 367 K CB -0.113 32.419 32.500 0.054 0.000 0.717 367 K HN -0.036 nan 8.250 nan 0.000 0.442 368 S N 0.985 116.712 115.700 0.045 0.000 2.368 368 S HA -0.125 4.332 4.470 -0.022 0.000 0.225 368 S C 1.888 176.530 174.600 0.070 0.000 1.030 368 S CA 1.019 59.243 58.200 0.039 0.000 0.999 368 S CB -0.083 63.122 63.200 0.008 0.000 0.844 368 S HN 0.256 nan 8.310 nan 0.000 0.459 369 Q N 0.724 120.523 119.800 -0.003 0.000 2.079 369 Q HA -0.006 4.321 4.340 -0.022 0.000 0.200 369 Q C 2.434 178.512 176.000 0.131 0.000 0.974 369 Q CA 0.960 56.762 55.803 -0.001 0.000 0.840 369 Q CB -0.820 27.601 28.738 -0.528 0.000 0.898 369 Q HN 0.425 nan 8.270 nan 0.000 0.430 370 V N 0.326 120.302 119.914 0.104 0.000 2.343 370 V HA -0.196 3.911 4.120 -0.022 0.000 0.247 370 V C 2.296 178.510 176.094 0.199 0.000 1.051 370 V CA 1.956 64.349 62.300 0.155 0.000 1.036 370 V CB -1.166 30.741 31.823 0.140 0.000 0.654 370 V HN 0.435 nan 8.190 nan 0.000 0.451 371 G N -0.892 108.037 108.800 0.215 0.000 2.402 371 G HA2 -0.293 3.654 3.960 -0.022 0.000 0.216 371 G HA3 -0.293 3.654 3.960 -0.022 0.000 0.216 371 G C 1.530 176.654 174.900 0.374 0.000 1.162 371 G CA 0.871 46.149 45.100 0.297 0.000 0.777 371 G HN 0.457 nan 8.290 nan 0.000 0.539 372 F N 1.605 121.630 119.950 0.125 0.000 2.126 372 F HA -0.002 4.510 4.527 -0.025 0.000 0.299 372 F C 2.401 178.285 175.800 0.141 0.000 1.096 372 F CA 0.888 58.953 58.000 0.108 0.000 1.255 372 F CB -0.336 38.704 39.000 0.066 0.000 0.997 372 F HN 0.118 nan 8.300 nan 0.000 0.479 373 I N -0.010 120.616 120.570 0.093 0.000 2.202 373 I HA -0.272 3.885 4.170 -0.022 0.000 0.242 373 I C 2.063 178.217 176.117 0.060 0.000 1.091 373 I CA 1.497 62.786 61.300 -0.019 0.000 1.368 373 I CB -0.576 37.466 38.000 0.069 0.000 1.058 373 I HN 0.040 nan 8.210 nan 0.000 0.410 374 D N 0.146 120.610 120.400 0.106 0.000 2.144 374 D HA -0.178 4.449 4.640 -0.022 0.000 0.200 374 D C 1.888 178.138 176.300 -0.083 0.000 0.978 374 D CA 1.723 55.724 54.000 0.002 0.000 0.833 374 D CB -0.140 40.638 40.800 -0.036 0.000 0.961 374 D HN 0.390 nan 8.370 nan 0.000 0.470 375 Y N -0.517 119.834 120.300 0.087 0.000 2.497 375 Y HA 0.273 4.810 4.550 -0.023 0.000 0.265 375 Y C 2.061 178.019 175.900 0.097 0.000 1.111 375 Y CA 0.106 58.266 58.100 0.099 0.000 1.288 375 Y CB 0.535 39.056 38.460 0.101 0.000 1.082 375 Y HN -0.077 nan 8.280 nan 0.000 0.536 376 I N -2.560 118.100 120.570 0.150 0.000 3.623 376 I HA -0.051 4.106 4.170 -0.022 0.000 0.253 376 I C 1.730 177.806 176.117 -0.069 0.000 1.144 376 I CA 0.256 61.556 61.300 0.000 0.000 1.461 376 I CB -0.294 37.635 38.000 -0.118 0.000 1.575 376 I HN -0.255 nan 8.210 nan 0.000 0.445 377 V N 0.938 120.694 119.914 -0.263 0.000 2.307 377 V HA -0.299 3.808 4.120 -0.022 0.000 0.245 377 V C 2.477 178.652 176.094 0.135 0.000 1.045 377 V CA 2.433 64.647 62.300 -0.144 0.000 1.024 377 V CB -0.959 30.630 31.823 -0.390 0.000 0.651 377 V HN 0.452 nan 8.190 nan 0.000 0.449 378 H N 0.971 120.057 119.070 0.027 0.000 2.326 378 H HA -0.059 4.483 4.556 -0.024 0.000 0.301 378 H C -0.134 175.262 175.328 0.114 0.000 1.081 378 H CA 1.970 58.070 56.048 0.087 0.000 1.334 378 H CB -1.163 28.617 29.762 0.031 0.000 1.385 378 H HN 0.312 nan 8.280 nan 0.000 0.504 379 P HA -0.175 nan 4.420 nan 0.000 0.216 379 P C 1.619 178.940 177.300 0.034 0.000 1.153 379 P CA 1.219 64.355 63.100 0.059 0.000 0.858 379 P CB -0.050 31.724 31.700 0.122 0.000 0.789 380 L N -1.738 119.531 121.223 0.075 0.000 2.005 380 L HA -0.047 4.280 4.340 -0.022 0.000 0.207 380 L C 2.058 178.888 176.870 -0.066 0.000 1.072 380 L CA 1.779 56.626 54.840 0.012 0.000 0.744 380 L CB -1.486 40.576 42.059 0.006 0.000 0.895 380 L HN -0.050 nan 8.230 nan 0.000 0.433 381 W N 0.324 121.592 121.300 -0.053 0.000 2.425 381 W HA -0.117 4.542 4.660 -0.003 0.000 0.277 381 W C 2.625 179.109 176.519 -0.060 0.000 1.231 381 W CA 1.354 58.673 57.345 -0.043 0.000 1.248 381 W CB -0.064 29.335 29.460 -0.102 0.000 1.117 381 W HN 0.340 nan 8.180 nan 0.000 0.568 382 E N -0.402 119.785 120.200 -0.021 0.000 2.072 382 E HA -0.167 4.170 4.350 -0.022 0.000 0.190 382 E C 1.866 178.473 176.600 0.012 0.000 0.982 382 E CA 1.807 58.146 56.400 -0.102 0.000 0.803 382 E CB -0.122 29.411 29.700 -0.278 0.000 0.755 382 E HN 0.059 nan 8.360 nan 0.000 0.453 383 T N 0.844 115.409 114.554 0.020 0.000 2.777 383 T HA -0.171 4.166 4.350 -0.022 0.000 0.266 383 T C 1.232 175.961 174.700 0.049 0.000 1.040 383 T CA 1.126 63.241 62.100 0.024 0.000 1.141 383 T CB -0.422 68.457 68.868 0.018 0.000 0.868 383 T HN 0.441 nan 8.240 nan 0.000 0.444 384 W N 2.131 123.370 121.300 -0.101 0.000 2.388 384 W HA -0.064 4.584 4.660 -0.020 0.000 0.294 384 W C 2.411 178.911 176.519 -0.031 0.000 1.212 384 W CA 1.092 58.370 57.345 -0.112 0.000 1.271 384 W CB -0.493 28.805 29.460 -0.270 0.000 1.126 384 W HN 0.300 nan 8.180 nan 0.000 0.535 385 A N 0.877 123.792 122.820 0.158 0.000 1.908 385 A HA -0.252 4.055 4.320 -0.022 0.000 0.218 385 A C 1.688 179.263 177.584 -0.015 0.000 1.181 385 A CA 2.121 54.206 52.037 0.080 0.000 0.627 385 A CB -1.042 18.023 19.000 0.110 0.000 0.818 385 A HN 0.243 nan 8.150 nan 0.000 0.445 386 D N -0.590 119.810 120.400 -0.000 0.000 2.178 386 D HA -0.097 4.530 4.640 -0.022 0.000 0.202 386 D C 1.825 178.081 176.300 -0.072 0.000 0.974 386 D CA 1.084 55.094 54.000 0.017 0.000 0.841 386 D CB -0.277 40.521 40.800 -0.004 0.000 0.953 386 D HN 0.380 nan 8.370 nan 0.000 0.478 387 L N 0.937 122.038 121.223 -0.203 0.000 2.056 387 L HA -0.121 4.206 4.340 -0.022 0.000 0.207 387 L C 1.866 178.543 176.870 -0.321 0.000 1.078 387 L CA 1.336 55.992 54.840 -0.305 0.000 0.749 387 L CB -0.130 41.630 42.059 -0.498 0.000 0.901 387 L HN 0.016 nan 8.230 nan 0.000 0.433 388 V N -3.099 116.580 119.914 -0.391 0.000 3.271 388 V HA 0.187 4.294 4.120 -0.022 0.000 0.327 388 V C 0.962 176.992 176.094 -0.107 0.000 1.389 388 V CA -0.651 61.484 62.300 -0.276 0.000 1.156 388 V CB -1.576 30.035 31.823 -0.353 0.000 1.103 388 V HN 0.404 nan 8.190 nan 0.000 0.453 389 H N 4.556 123.533 119.070 -0.155 0.000 3.195 389 H HA 0.067 4.612 4.556 -0.018 0.000 0.302 389 H C -1.969 173.316 175.328 -0.073 0.000 0.950 389 H CA 0.239 56.232 56.048 -0.092 0.000 1.398 389 H CB 1.510 31.224 29.762 -0.080 0.000 1.377 389 H HN 0.407 nan 8.280 nan 0.000 0.572 390 P HA 0.130 nan 4.420 nan 0.000 0.279 390 P C 0.111 177.264 177.300 -0.245 0.000 1.819 390 P CA -0.212 62.540 63.100 -0.580 0.000 1.258 390 P CB 0.222 31.413 31.700 -0.849 0.000 1.656 391 D N 1.050 121.369 120.400 -0.135 0.000 2.348 391 D HA -0.016 4.611 4.640 -0.022 0.000 0.216 391 D C 1.397 177.657 176.300 -0.066 0.000 0.970 391 D CA 0.590 54.541 54.000 -0.082 0.000 0.889 391 D CB 0.058 40.830 40.800 -0.047 0.000 0.912 391 D HN 0.130 nan 8.370 nan 0.000 0.524 392 A N -0.223 122.569 122.820 -0.046 0.000 2.507 392 A HA 0.184 4.491 4.320 -0.022 0.000 0.270 392 A C 1.628 179.179 177.584 -0.055 0.000 1.318 392 A CA -0.226 51.815 52.037 0.006 0.000 0.924 392 A CB -0.039 19.094 19.000 0.222 0.000 1.061 392 A HN 0.085 nan 8.150 nan 0.000 0.516 393 Q N 0.728 120.470 119.800 -0.097 0.000 2.083 393 Q HA -0.128 4.199 4.340 -0.022 0.000 0.198 393 Q C 1.100 177.044 176.000 -0.093 0.000 0.969 393 Q CA 2.084 57.831 55.803 -0.093 0.000 0.838 393 Q CB -0.088 28.584 28.738 -0.111 0.000 0.900 393 Q HN 0.620 nan 8.270 nan 0.000 0.436 394 D N -0.372 119.961 120.400 -0.112 0.000 2.178 394 D HA -0.112 4.515 4.640 -0.022 0.000 0.202 394 D C 1.808 178.012 176.300 -0.161 0.000 0.974 394 D CA 1.030 54.964 54.000 -0.109 0.000 0.841 394 D CB 0.056 40.798 40.800 -0.098 0.000 0.953 394 D HN 0.369 nan 8.370 nan 0.000 0.478 395 I N 0.409 120.811 120.570 -0.279 0.000 2.286 395 I HA -0.206 3.951 4.170 -0.022 0.000 0.245 395 I C 2.323 178.253 176.117 -0.312 0.000 1.104 395 I CA 0.368 61.405 61.300 -0.439 0.000 1.397 395 I CB -0.044 37.481 38.000 -0.793 0.000 1.072 395 I HN -0.032 nan 8.210 nan 0.000 0.417 396 L N 0.744 121.854 121.223 -0.188 0.000 2.201 396 L HA -0.198 4.129 4.340 -0.022 0.000 0.212 396 L C 1.853 178.708 176.870 -0.024 0.000 1.105 396 L CA 1.872 56.668 54.840 -0.074 0.000 0.775 396 L CB -0.716 41.349 42.059 0.009 0.000 0.913 396 L HN 0.181 nan 8.230 nan 0.000 0.440 397 D N -1.364 119.010 120.400 -0.043 0.000 2.103 397 D HA -0.125 4.502 4.640 -0.022 0.000 0.199 397 D C 2.008 178.305 176.300 -0.005 0.000 0.978 397 D CA 1.790 55.784 54.000 -0.011 0.000 0.829 397 D CB -0.201 40.588 40.800 -0.017 0.000 0.981 397 D HN 0.302 nan 8.370 nan 0.000 0.464 398 T N 1.733 116.269 114.554 -0.031 0.000 2.788 398 T HA -0.149 4.188 4.350 -0.022 0.000 0.268 398 T C 1.944 176.645 174.700 0.001 0.000 1.044 398 T CA 0.577 62.674 62.100 -0.005 0.000 1.139 398 T CB -0.313 68.556 68.868 0.002 0.000 0.867 398 T HN 0.028 nan 8.240 nan 0.000 0.454 399 L N 1.482 122.673 121.223 -0.053 0.000 2.017 399 L HA -0.056 4.271 4.340 -0.022 0.000 0.208 399 L C 2.234 179.135 176.870 0.052 0.000 1.073 399 L CA 1.839 56.652 54.840 -0.045 0.000 0.745 399 L CB -0.668 41.328 42.059 -0.106 0.000 0.894 399 L HN 0.239 nan 8.230 nan 0.000 0.432 400 E N -0.651 119.584 120.200 0.057 0.000 2.150 400 E HA -0.200 4.137 4.350 -0.022 0.000 0.193 400 E C 1.730 178.381 176.600 0.085 0.000 0.985 400 E CA 1.159 57.592 56.400 0.055 0.000 0.814 400 E CB -0.099 29.626 29.700 0.042 0.000 0.752 400 E HN 0.565 nan 8.360 nan 0.000 0.466 401 D N 0.487 120.941 120.400 0.089 0.000 2.117 401 D HA -0.107 4.520 4.640 -0.022 0.000 0.198 401 D C 1.603 178.021 176.300 0.195 0.000 0.982 401 D CA 0.751 54.820 54.000 0.116 0.000 0.828 401 D CB -0.295 40.555 40.800 0.083 0.000 0.967 401 D HN 0.067 nan 8.370 nan 0.000 0.464 402 N N 0.602 119.436 118.700 0.223 0.000 2.244 402 N HA -0.122 4.605 4.740 -0.022 0.000 0.183 402 N C 1.748 177.566 175.510 0.513 0.000 1.016 402 N CA 0.396 53.683 53.050 0.394 0.000 0.866 402 N CB -0.126 38.641 38.487 0.466 0.000 0.980 402 N HN 0.108 nan 8.380 nan 0.000 0.430 403 R N 1.739 122.445 120.500 0.344 0.000 2.075 403 R HA -0.074 4.253 4.340 -0.022 0.000 0.232 403 R C 1.801 178.257 176.300 0.261 0.000 1.126 403 R CA 1.173 57.451 56.100 0.297 0.000 0.963 403 R CB -0.281 30.106 30.300 0.145 0.000 0.858 403 R HN 0.415 nan 8.270 nan 0.000 0.435 404 E N -1.034 119.292 120.200 0.209 0.000 2.077 404 E HA -0.213 4.124 4.350 -0.022 0.000 0.193 404 E C 1.799 178.508 176.600 0.182 0.000 0.989 404 E CA 1.317 57.812 56.400 0.158 0.000 0.800 404 E CB -0.380 29.396 29.700 0.126 0.000 0.746 404 E HN 0.420 nan 8.360 nan 0.000 0.452 405 W N 0.125 121.467 121.300 0.071 0.000 2.378 405 W HA -0.212 4.446 4.660 -0.002 0.000 0.313 405 W C 1.744 178.252 176.519 -0.019 0.000 1.197 405 W CA 1.689 59.034 57.345 0.000 0.000 1.304 405 W CB -0.564 28.866 29.460 -0.050 0.000 1.148 405 W HN 0.122 nan 8.180 nan 0.000 0.494 406 Y N 0.742 121.176 120.300 0.223 0.000 2.207 406 Y HA -0.315 4.219 4.550 -0.028 0.000 0.287 406 Y C 2.696 178.520 175.900 -0.126 0.000 1.156 406 Y CA 2.421 60.516 58.100 -0.008 0.000 1.182 406 Y CB -1.127 37.452 38.460 0.199 0.000 0.979 406 Y HN 0.071 nan 8.280 nan 0.000 0.521 407 Q N 0.287 120.156 119.800 0.114 0.000 2.124 407 Q HA -0.165 4.162 4.340 -0.022 0.000 0.202 407 Q C 2.342 178.303 176.000 -0.065 0.000 0.977 407 Q CA 2.068 57.896 55.803 0.042 0.000 0.850 407 Q CB -0.526 28.248 28.738 0.060 0.000 0.901 407 Q HN 0.421 nan 8.270 nan 0.000 0.429 408 S N -1.313 114.297 115.700 -0.149 0.000 2.474 408 S HA -0.115 4.342 4.470 -0.022 0.000 0.235 408 S C 1.753 176.173 174.600 -0.300 0.000 0.997 408 S CA 1.262 59.337 58.200 -0.207 0.000 0.949 408 S CB -0.826 62.241 63.200 -0.221 0.000 0.766 408 S HN 0.572 nan 8.310 nan 0.000 0.517 409 T N -0.448 113.851 114.554 -0.426 0.000 3.148 409 T HA 0.354 4.691 4.350 -0.022 0.000 0.253 409 T C 0.546 175.131 174.700 -0.190 0.000 1.134 409 T CA -0.238 61.618 62.100 -0.408 0.000 1.051 409 T CB -0.686 67.816 68.868 -0.610 0.000 0.959 409 T HN 0.460 nan 8.240 nan 0.000 0.525 410 I N 3.022 123.519 120.570 -0.121 0.000 2.304 410 I HA 0.348 4.505 4.170 -0.022 0.000 0.291 410 I C -2.225 173.862 176.117 -0.050 0.000 1.018 410 I CA -2.606 58.662 61.300 -0.053 0.000 1.260 410 I CB 1.014 39.006 38.000 -0.013 0.000 1.390 410 I HN -0.004 nan 8.210 nan 0.000 0.475 411 P HA 0.115 nan 4.420 nan 0.000 0.269 411 P C -0.445 176.844 177.300 -0.019 0.000 1.215 411 P CA -0.340 62.740 63.100 -0.032 0.000 0.780 411 P CB 0.487 32.172 31.700 -0.025 0.000 0.898 412 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 412 Q HA 0.000 4.327 4.340 -0.022 0.000 0.214 412 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 412 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481