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 2pl3_1_A DATA FIRST_RESID 45 DATA SEQUENCE SMQVERESIS RLMQNYEKIN VNEITRFSDF PLSKKTLKGL QEAQYRLVTE DATA SEQUENCE IQKQTIGLAL QGKDVLGAAK TGSGKTLAFL VPVLEALYRL QWTSTDGLGV DATA SEQUENCE LIISPTRELA YQTFEVLRKV GKNHDFSAGL IIGGXXLKHE AERINNINIL DATA SEQUENCE VCTPGRLLQH MDETVSFHAT DLQMLVLDEA DRILDMGFAD TMNAVIENLP DATA SEQUENCE KKRQTLLFSA TQTKSVKDLA RLSLKNPEYV WVHE 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 45 S HA 0.000 nan 4.470 nan 0.000 0.327 45 S C 0.000 174.592 174.600 -0.014 0.000 1.055 45 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 45 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 46 M N 1.491 121.083 119.600 -0.014 0.000 2.393 46 M HA 0.573 5.082 4.480 0.050 0.000 0.316 46 M C -0.434 175.859 176.300 -0.011 0.000 1.087 46 M CA -0.013 55.282 55.300 -0.009 0.000 0.937 46 M CB 1.877 34.475 32.600 -0.004 0.000 1.668 46 M HN 0.470 nan 8.290 nan 0.000 0.438 47 Q N 2.245 122.041 119.800 -0.006 0.000 2.324 47 Q HA 0.150 4.520 4.340 0.050 0.000 0.207 47 Q C 1.370 177.369 176.000 -0.002 0.000 0.928 47 Q CA 0.790 56.590 55.803 -0.005 0.000 0.890 47 Q CB 0.231 28.967 28.738 -0.003 0.000 1.001 47 Q HN 0.753 nan 8.270 nan 0.000 0.517 48 V N 0.631 120.547 119.914 0.003 0.000 2.453 48 V HA -0.187 3.963 4.120 0.050 0.000 0.247 48 V C 1.906 178.010 176.094 0.017 0.000 1.048 48 V CA 1.796 64.103 62.300 0.011 0.000 1.049 48 V CB -0.135 31.698 31.823 0.016 0.000 0.672 48 V HN 0.288 nan 8.190 nan 0.000 0.457 49 E N 0.167 120.372 120.200 0.009 0.000 2.150 49 E HA -0.184 4.196 4.350 0.050 0.000 0.193 49 E C 2.319 178.898 176.600 -0.034 0.000 0.985 49 E CA 0.955 57.355 56.400 -0.001 0.000 0.814 49 E CB -0.187 29.496 29.700 -0.027 0.000 0.752 49 E HN 0.428 nan 8.360 nan 0.000 0.466 50 R N 0.165 120.647 120.500 -0.031 0.000 2.075 50 R HA -0.171 4.199 4.340 0.050 0.000 0.232 50 R C 2.012 178.302 176.300 -0.017 0.000 1.126 50 R CA 1.615 57.695 56.100 -0.033 0.000 0.963 50 R CB -0.095 30.191 30.300 -0.024 0.000 0.858 50 R HN 0.026 nan 8.270 nan 0.000 0.435 51 E N 0.344 120.542 120.200 -0.004 0.000 2.031 51 E HA -0.125 4.255 4.350 0.050 0.000 0.193 51 E C 1.790 178.398 176.600 0.015 0.000 0.994 51 E CA 2.197 58.599 56.400 0.003 0.000 0.800 51 E CB -0.231 29.474 29.700 0.007 0.000 0.752 51 E HN 0.249 nan 8.360 nan 0.000 0.447 52 S N 0.274 115.996 115.700 0.037 0.000 2.365 52 S HA -0.195 4.305 4.470 0.050 0.000 0.225 52 S C 2.101 176.753 174.600 0.087 0.000 1.039 52 S CA 1.518 59.764 58.200 0.077 0.000 1.033 52 S CB -0.485 62.797 63.200 0.137 0.000 0.887 52 S HN 0.301 nan 8.310 nan 0.000 0.447 53 I N 1.242 121.847 120.570 0.057 0.000 2.163 53 I HA -0.210 3.990 4.170 0.050 0.000 0.243 53 I C 2.747 178.847 176.117 -0.029 0.000 1.085 53 I CA 1.327 62.644 61.300 0.029 0.000 1.347 53 I CB -0.454 37.506 38.000 -0.067 0.000 1.044 53 I HN 0.313 nan 8.210 nan 0.000 0.408 54 S N 0.750 116.431 115.700 -0.033 0.000 2.370 54 S HA -0.203 4.297 4.470 0.050 0.000 0.226 54 S C 2.195 176.756 174.600 -0.065 0.000 1.033 54 S CA 1.418 59.588 58.200 -0.050 0.000 1.011 54 S CB -0.201 62.982 63.200 -0.029 0.000 0.852 54 S HN 0.331 nan 8.310 nan 0.000 0.457 55 R N 0.192 120.671 120.500 -0.035 0.000 2.092 55 R HA 0.064 4.434 4.340 0.050 0.000 0.231 55 R C 2.387 178.652 176.300 -0.059 0.000 1.119 55 R CA 1.315 57.398 56.100 -0.030 0.000 0.970 55 R CB -0.491 29.811 30.300 0.003 0.000 0.864 55 R HN 0.419 nan 8.270 nan 0.000 0.440 56 L N 0.268 121.447 121.223 -0.073 0.000 2.017 56 L HA -0.162 4.208 4.340 0.050 0.000 0.208 56 L C 2.574 179.156 176.870 -0.479 0.000 1.073 56 L CA 1.391 56.155 54.840 -0.127 0.000 0.745 56 L CB -0.288 41.759 42.059 -0.020 0.000 0.894 56 L HN 0.217 nan 8.230 nan 0.000 0.432 57 M N -1.092 118.155 119.600 -0.589 0.000 2.175 57 M HA -0.230 4.280 4.480 0.050 0.000 0.264 57 M C 2.224 178.311 176.300 -0.355 0.000 1.063 57 M CA 1.600 56.419 55.300 -0.803 0.000 1.119 57 M CB -0.404 31.950 32.600 -0.410 0.000 1.377 57 M HN 0.280 nan 8.290 nan 0.000 0.415 58 Q N 0.172 119.867 119.800 -0.176 0.000 2.226 58 Q HA -0.119 4.251 4.340 0.050 0.000 0.204 58 Q C 1.349 177.340 176.000 -0.015 0.000 0.975 58 Q CA 0.900 56.664 55.803 -0.064 0.000 0.866 58 Q CB -0.149 28.567 28.738 -0.037 0.000 0.915 58 Q HN 0.507 nan 8.270 nan 0.000 0.440 59 N N -0.830 117.858 118.700 -0.020 0.000 2.412 59 N HA -0.051 4.719 4.740 0.050 0.000 0.184 59 N C 0.894 176.539 175.510 0.224 0.000 1.101 59 N CA 0.474 53.575 53.050 0.084 0.000 0.881 59 N CB 0.229 38.770 38.487 0.090 0.000 0.969 59 N HN 0.280 nan 8.380 nan 0.000 0.459 60 Y N 1.972 122.313 120.300 0.068 0.000 2.181 60 Y HA -0.154 4.426 4.550 0.051 0.000 0.288 60 Y C 2.820 178.757 175.900 0.061 0.000 1.146 60 Y CA 1.005 59.150 58.100 0.075 0.000 1.164 60 Y CB -0.964 37.534 38.460 0.063 0.000 0.982 60 Y HN 0.258 nan 8.280 nan 0.000 0.515 61 E N 1.237 121.562 120.200 0.208 0.000 2.110 61 E HA -0.195 4.184 4.350 0.050 0.000 0.193 61 E C 1.757 178.413 176.600 0.093 0.000 0.988 61 E CA 1.760 58.233 56.400 0.122 0.000 0.804 61 E CB -0.831 28.920 29.700 0.084 0.000 0.745 61 E HN 0.609 nan 8.360 nan 0.000 0.458 62 K N -0.298 120.158 120.400 0.094 0.000 2.525 62 K HA 0.240 4.590 4.320 0.050 0.000 0.192 62 K C 0.444 177.080 176.600 0.061 0.000 1.029 62 K CA -0.149 56.177 56.287 0.064 0.000 1.029 62 K CB -0.028 32.505 32.500 0.054 0.000 0.814 62 K HN 0.371 nan 8.250 nan 0.000 0.503 63 I N 3.000 123.625 120.570 0.092 0.000 2.742 63 I HA -0.125 4.074 4.170 0.050 0.000 0.287 63 I C 0.073 176.204 176.117 0.023 0.000 1.186 63 I CA 0.192 61.537 61.300 0.075 0.000 1.417 63 I CB -0.134 37.952 38.000 0.144 0.000 1.377 63 I HN 0.103 nan 8.210 nan 0.000 0.556 64 N N 5.863 124.545 118.700 -0.031 0.000 2.504 64 N HA 0.198 4.968 4.740 0.050 0.000 0.280 64 N C 0.461 175.913 175.510 -0.097 0.000 1.052 64 N CA -0.767 52.255 53.050 -0.047 0.000 0.887 64 N CB 1.722 40.184 38.487 -0.040 0.000 1.323 64 N HN 0.347 nan 8.380 nan 0.000 0.509 65 V N 1.183 121.048 119.914 -0.082 0.000 2.568 65 V HA -0.112 4.037 4.120 0.050 0.000 0.253 65 V C 1.200 177.223 176.094 -0.118 0.000 1.072 65 V CA 1.454 63.687 62.300 -0.112 0.000 1.084 65 V CB -0.550 31.235 31.823 -0.064 0.000 0.676 65 V HN 0.564 nan 8.190 nan 0.000 0.469 66 N N 0.904 119.550 118.700 -0.090 0.000 2.512 66 N HA -0.058 4.712 4.740 0.050 0.000 0.183 66 N C 1.435 176.891 175.510 -0.089 0.000 1.073 66 N CA 1.286 54.288 53.050 -0.081 0.000 0.911 66 N CB -0.079 38.372 38.487 -0.060 0.000 0.964 66 N HN 0.733 nan 8.380 nan 0.000 0.447 67 E N -0.073 120.061 120.200 -0.110 0.000 2.501 67 E HA 0.252 4.632 4.350 0.050 0.000 0.200 67 E C -0.198 176.303 176.600 -0.165 0.000 1.016 67 E CA -0.085 56.247 56.400 -0.113 0.000 0.921 67 E CB 0.797 30.442 29.700 -0.093 0.000 1.034 67 E HN 0.229 nan 8.360 nan 0.000 0.468 68 I N 1.349 121.788 120.570 -0.218 0.000 2.355 68 I HA 0.105 4.305 4.170 0.050 0.000 0.288 68 I C 1.034 177.009 176.117 -0.236 0.000 0.999 68 I CA -0.096 61.013 61.300 -0.318 0.000 1.163 68 I CB 1.627 39.287 38.000 -0.566 0.000 1.316 68 I HN 0.002 nan 8.210 nan 0.000 0.454 69 T N 1.809 116.246 114.554 -0.195 0.000 2.954 69 T HA 0.324 4.704 4.350 0.050 0.000 0.252 69 T C 0.781 175.391 174.700 -0.150 0.000 0.983 69 T CA -0.195 61.817 62.100 -0.147 0.000 0.941 69 T CB 0.366 69.179 68.868 -0.092 0.000 1.141 69 T HN 0.353 nan 8.240 nan 0.000 0.500 70 R N -0.534 119.880 120.500 -0.144 0.000 2.832 70 R HA 0.685 5.055 4.340 0.050 0.000 0.271 70 R C 0.001 176.266 176.300 -0.058 0.000 0.996 70 R CA -0.919 55.137 56.100 -0.073 0.000 0.977 70 R CB 0.781 31.086 30.300 0.008 0.000 1.168 70 R HN -0.007 nan 8.270 nan 0.000 0.482 71 F N 0.016 120.020 119.950 0.089 0.000 2.161 71 F HA -0.244 4.313 4.527 0.049 0.000 0.300 71 F C 2.336 178.235 175.800 0.165 0.000 1.089 71 F CA 1.976 60.083 58.000 0.179 0.000 1.282 71 F CB -0.149 38.922 39.000 0.117 0.000 1.010 71 F HN 0.576 nan 8.300 nan 0.000 0.485 72 S N -1.026 114.827 115.700 0.256 0.000 2.507 72 S HA -0.136 4.364 4.470 0.050 0.000 0.235 72 S C 1.451 176.107 174.600 0.095 0.000 0.988 72 S CA 1.071 59.366 58.200 0.159 0.000 0.944 72 S CB -0.459 62.803 63.200 0.103 0.000 0.762 72 S HN 0.305 nan 8.310 nan 0.000 0.526 73 D N 0.846 121.258 120.400 0.020 0.000 2.264 73 D HA 0.130 4.800 4.640 0.050 0.000 0.208 73 D C 0.060 176.299 176.300 -0.101 0.000 0.966 73 D CA 0.484 54.431 54.000 -0.087 0.000 0.864 73 D CB -0.237 40.435 40.800 -0.213 0.000 0.933 73 D HN 0.394 nan 8.370 nan 0.000 0.499 74 F N 0.830 120.806 119.950 0.043 0.000 2.406 74 F HA 0.246 4.802 4.527 0.049 0.000 0.327 74 F C -1.674 174.185 175.800 0.098 0.000 1.153 74 F CA -2.370 55.666 58.000 0.061 0.000 1.218 74 F CB 0.246 39.282 39.000 0.060 0.000 1.215 74 F HN -0.259 nan 8.300 nan 0.000 0.570 75 P HA 0.295 nan 4.420 nan 0.000 0.280 75 P C -1.053 176.429 177.300 0.304 0.000 1.386 75 P CA 0.204 63.481 63.100 0.295 0.000 0.899 75 P CB 0.302 32.197 31.700 0.326 0.000 1.098 76 L N 1.686 123.029 121.223 0.201 0.000 2.354 76 L HA 0.470 4.840 4.340 0.050 0.000 0.264 76 L C 0.751 177.635 176.870 0.025 0.000 1.008 76 L CA -1.061 53.857 54.840 0.130 0.000 0.819 76 L CB 2.156 44.286 42.059 0.119 0.000 1.339 76 L HN 0.234 nan 8.230 nan 0.000 0.420 77 S N 0.405 116.034 115.700 -0.118 0.000 2.569 77 S HA 0.069 4.569 4.470 0.050 0.000 0.274 77 S C 0.791 175.262 174.600 -0.216 0.000 1.353 77 S CA -0.385 57.600 58.200 -0.360 0.000 1.023 77 S CB 0.729 63.291 63.200 -1.063 0.000 0.876 77 S HN 0.673 nan 8.310 nan 0.000 0.540 78 K N 1.609 121.891 120.400 -0.196 0.000 2.147 78 K HA -0.118 4.231 4.320 0.050 0.000 0.205 78 K C 2.017 178.504 176.600 -0.188 0.000 1.049 78 K CA 1.408 57.614 56.287 -0.134 0.000 0.936 78 K CB -0.255 32.191 32.500 -0.090 0.000 0.722 78 K HN 0.608 nan 8.250 nan 0.000 0.446 79 K N 0.370 120.578 120.400 -0.320 0.000 2.097 79 K HA -0.066 4.284 4.320 0.050 0.000 0.205 79 K C 2.238 178.643 176.600 -0.325 0.000 1.050 79 K CA 1.451 57.468 56.287 -0.450 0.000 0.938 79 K CB -0.106 31.851 32.500 -0.905 0.000 0.718 79 K HN 0.070 nan 8.250 nan 0.000 0.442 80 T N 1.884 116.351 114.554 -0.145 0.000 2.737 80 T HA -0.039 4.340 4.350 0.050 0.000 0.265 80 T C 1.862 176.518 174.700 -0.072 0.000 1.038 80 T CA 0.895 63.011 62.100 0.027 0.000 1.144 80 T CB -0.148 68.778 68.868 0.097 0.000 0.866 80 T HN 0.081 nan 8.240 nan 0.000 0.434 81 L N 0.812 121.992 121.223 -0.071 0.000 2.042 81 L HA -0.135 4.234 4.340 0.050 0.000 0.210 81 L C 2.700 179.531 176.870 -0.064 0.000 1.076 81 L CA 1.444 56.254 54.840 -0.051 0.000 0.749 81 L CB -0.476 41.575 42.059 -0.014 0.000 0.893 81 L HN 0.218 nan 8.230 nan 0.000 0.432 82 K N 0.183 120.533 120.400 -0.083 0.000 2.032 82 K HA -0.168 4.181 4.320 0.050 0.000 0.209 82 K C 2.057 178.610 176.600 -0.079 0.000 1.048 82 K CA 1.539 57.777 56.287 -0.080 0.000 0.927 82 K CB -0.341 32.099 32.500 -0.100 0.000 0.712 82 K HN 0.352 nan 8.250 nan 0.000 0.441 83 G N 1.141 109.887 108.800 -0.090 0.000 2.422 83 G HA2 -0.211 3.779 3.960 0.050 0.000 0.218 83 G HA3 -0.211 3.779 3.960 0.050 0.000 0.218 83 G C 1.496 176.356 174.900 -0.067 0.000 1.146 83 G CA 0.655 45.709 45.100 -0.076 0.000 0.769 83 G HN 0.200 nan 8.290 nan 0.000 0.547 84 L N -0.106 121.057 121.223 -0.100 0.000 2.027 84 L HA -0.093 4.277 4.340 0.050 0.000 0.206 84 L C 2.994 179.843 176.870 -0.035 0.000 1.074 84 L CA 1.649 56.427 54.840 -0.105 0.000 0.745 84 L CB -0.486 41.374 42.059 -0.331 0.000 0.898 84 L HN 0.324 nan 8.230 nan 0.000 0.433 85 Q N 0.525 120.299 119.800 -0.043 0.000 2.096 85 Q HA -0.269 4.101 4.340 0.050 0.000 0.204 85 Q C 1.929 177.899 176.000 -0.050 0.000 0.982 85 Q CA 1.912 57.699 55.803 -0.027 0.000 0.850 85 Q CB -0.060 28.666 28.738 -0.020 0.000 0.901 85 Q HN 0.523 nan 8.270 nan 0.000 0.422 86 E N -0.342 119.824 120.200 -0.057 0.000 2.268 86 E HA -0.110 4.270 4.350 0.050 0.000 0.195 86 E C 1.130 177.678 176.600 -0.088 0.000 0.995 86 E CA 0.729 57.090 56.400 -0.065 0.000 0.836 86 E CB 0.048 29.711 29.700 -0.061 0.000 0.763 86 E HN 0.457 nan 8.360 nan 0.000 0.491 87 A N 0.736 123.498 122.820 -0.097 0.000 2.415 87 A HA 0.006 4.356 4.320 0.050 0.000 0.248 87 A C -0.006 177.335 177.584 -0.405 0.000 1.299 87 A CA -0.176 51.755 52.037 -0.176 0.000 0.899 87 A CB 0.198 19.169 19.000 -0.048 0.000 0.997 87 A HN 0.065 nan 8.150 nan 0.000 0.506 88 Q N -1.976 117.667 119.800 -0.262 0.000 2.487 88 Q HA -0.232 4.138 4.340 0.050 0.000 0.279 88 Q C -1.224 174.585 176.000 -0.318 0.000 1.228 88 Q CA 1.341 56.986 55.803 -0.264 0.000 0.873 88 Q CB -3.208 25.366 28.738 -0.275 0.000 1.260 88 Q HN 0.800 nan 8.270 nan 0.000 0.471 89 Y N -0.793 119.488 120.300 -0.031 0.000 2.345 89 Y HA 0.460 5.040 4.550 0.052 0.000 0.331 89 Y C 1.428 177.403 175.900 0.125 0.000 0.959 89 Y CA -0.632 57.483 58.100 0.026 0.000 1.204 89 Y CB 1.648 40.023 38.460 -0.140 0.000 1.135 89 Y HN 0.044 nan 8.280 nan 0.000 0.477 90 R N 1.961 122.695 120.500 0.390 0.000 2.437 90 R HA 0.364 4.734 4.340 0.050 0.000 0.184 90 R C -0.555 175.941 176.300 0.327 0.000 0.850 90 R CA 0.127 56.426 56.100 0.332 0.000 1.073 90 R CB 0.582 30.974 30.300 0.153 0.000 1.336 90 R HN 0.544 nan 8.270 nan 0.000 0.640 91 L N 2.839 124.182 121.223 0.200 0.000 2.325 91 L HA 0.366 4.736 4.340 0.050 0.000 0.279 91 L C 0.098 176.905 176.870 -0.104 0.000 1.054 91 L CA -1.034 53.821 54.840 0.026 0.000 0.804 91 L CB 1.808 43.878 42.059 0.020 0.000 1.200 91 L HN -0.074 nan 8.230 nan 0.000 0.436 92 V N -0.902 118.804 119.914 -0.346 0.000 2.686 92 V HA 0.499 4.648 4.120 0.050 0.000 0.295 92 V C 0.556 176.534 176.094 -0.192 0.000 1.057 92 V CA -0.597 61.405 62.300 -0.496 0.000 1.012 92 V CB 1.118 32.602 31.823 -0.565 0.000 1.006 92 V HN 0.888 nan 8.190 nan 0.000 0.477 93 T N 0.207 114.688 114.554 -0.123 0.000 2.788 93 T HA 0.260 4.640 4.350 0.050 0.000 0.287 93 T C 0.878 175.547 174.700 -0.051 0.000 1.007 93 T CA 0.635 62.705 62.100 -0.050 0.000 1.005 93 T CB 1.094 69.956 68.868 -0.009 0.000 1.012 93 T HN 0.888 nan 8.240 nan 0.000 0.530 94 E N 0.009 120.193 120.200 -0.027 0.000 2.085 94 E HA -0.121 4.259 4.350 0.050 0.000 0.194 94 E C 1.681 178.278 176.600 -0.005 0.000 0.994 94 E CA 1.207 57.592 56.400 -0.026 0.000 0.801 94 E CB -0.516 29.168 29.700 -0.026 0.000 0.743 94 E HN 0.676 nan 8.360 nan 0.000 0.453 95 I N 0.494 121.077 120.570 0.023 0.000 2.439 95 I HA -0.204 3.996 4.170 0.050 0.000 0.251 95 I C 1.940 178.103 176.117 0.077 0.000 1.139 95 I CA 1.346 62.689 61.300 0.072 0.000 1.438 95 I CB -0.225 37.852 38.000 0.129 0.000 1.085 95 I HN 0.158 nan 8.210 nan 0.000 0.427 96 Q N 0.155 119.966 119.800 0.018 0.000 2.050 96 Q HA -0.263 4.106 4.340 0.050 0.000 0.202 96 Q C 2.304 178.335 176.000 0.051 0.000 0.980 96 Q CA 1.910 57.706 55.803 -0.012 0.000 0.840 96 Q CB -0.361 28.328 28.738 -0.083 0.000 0.898 96 Q HN 0.427 nan 8.270 nan 0.000 0.424 97 K N 0.319 120.752 120.400 0.054 0.000 2.044 97 K HA -0.219 4.131 4.320 0.050 0.000 0.210 97 K C 1.903 178.602 176.600 0.165 0.000 1.049 97 K CA 1.398 57.765 56.287 0.133 0.000 0.927 97 K CB 0.160 32.650 32.500 -0.016 0.000 0.713 97 K HN 0.174 nan 8.250 nan 0.000 0.443 98 Q N -0.793 119.047 119.800 0.067 0.000 2.424 98 Q HA -0.025 4.345 4.340 0.050 0.000 0.204 98 Q C 1.659 177.684 176.000 0.042 0.000 0.933 98 Q CA 1.379 57.199 55.803 0.029 0.000 0.929 98 Q CB 0.931 29.649 28.738 -0.035 0.000 1.037 98 Q HN 0.561 nan 8.270 nan 0.000 0.511 99 T N -3.682 110.917 114.554 0.075 0.000 2.969 99 T HA 0.237 4.617 4.350 0.050 0.000 0.250 99 T C 1.912 176.621 174.700 0.016 0.000 1.021 99 T CA -0.189 61.959 62.100 0.079 0.000 1.003 99 T CB -0.101 68.907 68.868 0.233 0.000 1.040 99 T HN 0.008 nan 8.240 nan 0.000 0.492 100 I N 2.049 122.562 120.570 -0.096 0.000 2.252 100 I HA 0.035 4.235 4.170 0.050 0.000 0.245 100 I C 2.906 178.777 176.117 -0.409 0.000 1.102 100 I CA 1.408 62.497 61.300 -0.352 0.000 1.385 100 I CB -0.573 36.972 38.000 -0.759 0.000 1.064 100 I HN 0.458 nan 8.210 nan 0.000 0.414 101 G N 1.112 109.756 108.800 -0.260 0.000 2.421 101 G HA2 -0.209 3.780 3.960 0.050 0.000 0.216 101 G HA3 -0.209 3.780 3.960 0.050 0.000 0.216 101 G C 1.681 176.516 174.900 -0.108 0.000 1.171 101 G CA 0.563 45.625 45.100 -0.064 0.000 0.775 101 G HN 0.269 nan 8.290 nan 0.000 0.543 102 L N 0.706 121.896 121.223 -0.055 0.000 2.083 102 L HA -0.066 4.304 4.340 0.050 0.000 0.209 102 L C 3.396 180.217 176.870 -0.081 0.000 1.083 102 L CA 1.056 55.864 54.840 -0.052 0.000 0.752 102 L CB -0.432 41.611 42.059 -0.027 0.000 0.899 102 L HN 0.308 nan 8.230 nan 0.000 0.433 103 A N 0.171 122.936 122.820 -0.092 0.000 1.898 103 A HA -0.127 4.223 4.320 0.050 0.000 0.216 103 A C 2.269 179.762 177.584 -0.153 0.000 1.181 103 A CA 1.206 53.191 52.037 -0.086 0.000 0.620 103 A CB -0.658 18.318 19.000 -0.039 0.000 0.819 103 A HN 0.341 nan 8.150 nan 0.000 0.442 104 L N -0.725 120.332 121.223 -0.276 0.000 2.079 104 L HA -0.274 4.096 4.340 0.050 0.000 0.210 104 L C 2.602 179.208 176.870 -0.440 0.000 1.081 104 L CA 1.636 56.186 54.840 -0.484 0.000 0.752 104 L CB -0.586 40.950 42.059 -0.872 0.000 0.896 104 L HN 0.502 nan 8.230 nan 0.000 0.433 105 Q N -0.423 119.205 119.800 -0.286 0.000 2.515 105 Q HA 0.021 4.390 4.340 0.050 0.000 0.212 105 Q C 1.374 177.373 176.000 -0.002 0.000 0.970 105 Q CA 0.622 56.385 55.803 -0.066 0.000 0.941 105 Q CB 0.237 28.960 28.738 -0.024 0.000 0.998 105 Q HN 0.647 nan 8.270 nan 0.000 0.518 106 G N 0.952 109.733 108.800 -0.032 0.000 2.159 106 G HA2 -0.242 3.747 3.960 0.050 0.000 0.227 106 G HA3 -0.242 3.747 3.960 0.050 0.000 0.227 106 G C -0.198 174.694 174.900 -0.014 0.000 0.986 106 G CA -0.313 44.782 45.100 -0.008 0.000 0.651 106 G HN 0.202 nan 8.290 nan 0.000 0.523 107 K N 0.774 121.161 120.400 -0.022 0.000 2.118 107 K HA 0.485 4.834 4.320 0.050 0.000 0.264 107 K C -0.486 176.096 176.600 -0.030 0.000 1.000 107 K CA -0.731 55.544 56.287 -0.019 0.000 0.929 107 K CB 0.699 33.190 32.500 -0.015 0.000 1.021 107 K HN 0.071 nan 8.250 nan 0.000 0.463 108 D N 1.204 121.585 120.400 -0.031 0.000 2.390 108 D HA 0.168 4.838 4.640 0.050 0.000 0.249 108 D C -0.890 175.362 176.300 -0.080 0.000 1.144 108 D CA -0.001 53.968 54.000 -0.052 0.000 0.880 108 D CB 0.963 41.735 40.800 -0.047 0.000 1.182 108 D HN -0.002 nan 8.370 nan 0.000 0.451 109 V N 3.378 123.216 119.914 -0.127 0.000 2.577 109 V HA 0.260 4.409 4.120 0.050 0.000 0.303 109 V C -0.214 175.674 176.094 -0.342 0.000 1.042 109 V CA -0.906 61.274 62.300 -0.200 0.000 0.872 109 V CB 2.044 33.765 31.823 -0.169 0.000 0.998 109 V HN 0.398 nan 8.190 nan 0.000 0.423 110 L N 4.490 125.462 121.223 -0.418 0.000 2.259 110 L HA 0.776 5.146 4.340 0.050 0.000 0.288 110 L C 0.579 177.182 176.870 -0.445 0.000 1.051 110 L CA -0.092 54.447 54.840 -0.502 0.000 0.824 110 L CB 0.651 42.303 42.059 -0.678 0.000 1.206 110 L HN 0.828 nan 8.230 nan 0.000 0.429 111 G N 3.927 112.316 108.800 -0.686 0.000 2.335 111 G HA2 0.642 4.632 3.960 0.050 0.000 0.314 111 G HA3 0.642 4.632 3.960 0.050 0.000 0.314 111 G C -0.865 173.941 174.900 -0.157 0.000 1.129 111 G CA -0.324 44.476 45.100 -0.501 0.000 0.912 111 G HN 0.788 nan 8.290 nan 0.000 0.443 112 A N 1.410 124.266 122.820 0.060 0.000 2.304 112 A HA 0.951 5.301 4.320 0.050 0.000 0.314 112 A C -0.017 177.683 177.584 0.193 0.000 1.187 112 A CA -0.146 51.976 52.037 0.141 0.000 0.810 112 A CB 1.343 20.440 19.000 0.163 0.000 1.183 112 A HN 2.086 nan 8.150 nan 0.000 0.487 113 A N 2.885 125.814 122.820 0.183 0.000 2.577 113 A HA 0.615 4.965 4.320 0.050 0.000 0.297 113 A C -0.325 177.345 177.584 0.145 0.000 1.060 113 A CA -0.656 51.483 52.037 0.169 0.000 0.697 113 A CB 0.767 19.863 19.000 0.160 0.000 1.281 113 A HN 1.229 nan 8.150 nan 0.000 0.402 114 K N 0.964 121.441 120.400 0.128 0.000 2.344 114 K HA 0.336 4.685 4.320 0.050 0.000 0.260 114 K C -0.143 176.514 176.600 0.095 0.000 0.988 114 K CA 0.219 56.568 56.287 0.104 0.000 0.909 114 K CB -0.027 32.529 32.500 0.093 0.000 0.968 114 K HN 0.455 nan 8.250 nan 0.000 0.505 115 T N 0.983 115.587 114.554 0.083 0.000 2.933 115 T HA 0.195 4.574 4.350 0.050 0.000 0.306 115 T C 1.185 175.925 174.700 0.067 0.000 1.045 115 T CA 1.143 63.288 62.100 0.075 0.000 1.143 115 T CB 0.212 69.120 68.868 0.067 0.000 1.003 115 T HN 0.905 nan 8.240 nan 0.000 0.540 116 G N 2.357 111.194 108.800 0.062 0.000 2.194 116 G HA2 -0.296 3.694 3.960 0.050 0.000 0.236 116 G HA3 -0.296 3.694 3.960 0.050 0.000 0.236 116 G C 1.270 176.202 174.900 0.053 0.000 0.987 116 G CA 0.347 45.480 45.100 0.055 0.000 0.635 116 G HN 0.664 nan 8.290 nan 0.000 0.520 117 S N -0.123 115.612 115.700 0.059 0.000 2.461 117 S HA 0.369 4.869 4.470 0.050 0.000 0.228 117 S C 1.960 176.580 174.600 0.034 0.000 1.005 117 S CA 1.650 59.884 58.200 0.057 0.000 0.942 117 S CB -0.063 63.186 63.200 0.081 0.000 0.776 117 S HN 2.243 nan 8.310 nan 0.000 0.514 118 G N 1.450 110.257 108.800 0.012 0.000 2.173 118 G HA2 -0.185 3.805 3.960 0.050 0.000 0.174 118 G HA3 -0.185 3.805 3.960 0.050 0.000 0.174 118 G C 0.510 175.339 174.900 -0.119 0.000 1.025 118 G CA 0.135 45.208 45.100 -0.044 0.000 0.706 118 G HN 0.410 nan 8.290 nan 0.000 0.499 119 K N -0.381 119.965 120.400 -0.089 0.000 2.147 119 K HA -0.062 4.287 4.320 0.050 0.000 0.205 119 K C 2.570 178.845 176.600 -0.542 0.000 1.049 119 K CA 1.689 57.860 56.287 -0.194 0.000 0.936 119 K CB -0.173 32.367 32.500 0.067 0.000 0.722 119 K HN 0.418 nan 8.250 nan 0.000 0.446 120 T N 2.043 116.302 114.554 -0.492 0.000 2.652 120 T HA -0.126 4.254 4.350 0.050 0.000 0.267 120 T C 1.825 175.796 174.700 -1.215 0.000 1.039 120 T CA 1.104 62.653 62.100 -0.918 0.000 1.153 120 T CB -0.186 68.411 68.868 -0.452 0.000 0.863 120 T HN 0.135 nan 8.240 nan 0.000 0.428 121 L N 0.662 121.456 121.223 -0.715 0.000 2.291 121 L HA 0.039 4.409 4.340 0.050 0.000 0.214 121 L C 3.000 179.580 176.870 -0.483 0.000 1.120 121 L CA 0.612 55.106 54.840 -0.577 0.000 0.799 121 L CB -0.655 41.144 42.059 -0.434 0.000 0.925 121 L HN 0.261 nan 8.230 nan 0.000 0.446 122 A N 1.022 123.528 122.820 -0.525 0.000 1.940 122 A HA -0.241 4.109 4.320 0.050 0.000 0.219 122 A C 1.997 179.324 177.584 -0.428 0.000 1.176 122 A CA 2.021 53.806 52.037 -0.421 0.000 0.631 122 A CB -0.665 18.082 19.000 -0.421 0.000 0.814 122 A HN 0.582 nan 8.150 nan 0.000 0.446 123 F N -2.308 117.290 119.950 -0.586 0.000 2.582 123 F HA 0.328 4.885 4.527 0.050 0.000 0.290 123 F C 1.587 177.254 175.800 -0.222 0.000 1.115 123 F CA 0.050 57.850 58.000 -0.332 0.000 1.445 123 F CB -0.293 38.525 39.000 -0.305 0.000 1.126 123 F HN 0.014 nan 8.300 nan 0.000 0.574 124 L N 0.433 121.361 121.223 -0.492 0.000 2.156 124 L HA -0.087 4.283 4.340 0.050 0.000 0.208 124 L C 2.488 179.236 176.870 -0.202 0.000 1.095 124 L CA 0.517 55.196 54.840 -0.268 0.000 0.770 124 L CB -0.462 41.363 42.059 -0.389 0.000 0.914 124 L HN 0.124 nan 8.230 nan 0.000 0.439 125 V N 0.508 120.279 119.914 -0.237 0.000 2.261 125 V HA -0.154 3.996 4.120 0.050 0.000 0.246 125 V C -0.196 175.814 176.094 -0.139 0.000 1.047 125 V CA 1.979 64.170 62.300 -0.181 0.000 1.015 125 V CB -1.451 30.276 31.823 -0.160 0.000 0.642 125 V HN 0.323 nan 8.190 nan 0.000 0.446 126 P HA -0.106 nan 4.420 nan 0.000 0.216 126 P C 1.942 179.183 177.300 -0.098 0.000 1.150 126 P CA 1.219 64.253 63.100 -0.111 0.000 0.837 126 P CB -0.096 31.554 31.700 -0.083 0.000 0.786 127 V N -0.191 119.672 119.914 -0.086 0.000 2.231 127 V HA -0.266 3.884 4.120 0.050 0.000 0.248 127 V C 2.525 178.496 176.094 -0.204 0.000 1.054 127 V CA 1.839 64.063 62.300 -0.126 0.000 1.015 127 V CB -1.335 30.449 31.823 -0.064 0.000 0.638 127 V HN 0.053 nan 8.190 nan 0.000 0.444 128 L N -0.430 120.697 121.223 -0.161 0.000 2.042 128 L HA -0.186 4.183 4.340 0.050 0.000 0.210 128 L C 2.728 179.511 176.870 -0.145 0.000 1.076 128 L CA 1.520 56.254 54.840 -0.177 0.000 0.749 128 L CB -0.698 41.269 42.059 -0.154 0.000 0.893 128 L HN 0.356 nan 8.230 nan 0.000 0.432 129 E N 0.100 120.268 120.200 -0.052 0.000 2.107 129 E HA -0.139 4.240 4.350 0.050 0.000 0.191 129 E C 2.316 178.968 176.600 0.086 0.000 0.982 129 E CA 1.213 57.671 56.400 0.096 0.000 0.809 129 E CB -0.211 29.540 29.700 0.086 0.000 0.756 129 E HN 0.460 nan 8.360 nan 0.000 0.459 130 A N 1.344 124.130 122.820 -0.057 0.000 1.908 130 A HA -0.149 4.200 4.320 0.050 0.000 0.218 130 A C 2.350 179.828 177.584 -0.177 0.000 1.181 130 A CA 1.189 53.164 52.037 -0.102 0.000 0.627 130 A CB -0.653 18.244 19.000 -0.171 0.000 0.818 130 A HN 0.182 nan 8.150 nan 0.000 0.445 131 L N -2.371 118.631 121.223 -0.368 0.000 2.131 131 L HA -0.106 4.263 4.340 0.050 0.000 0.206 131 L C 2.582 179.405 176.870 -0.079 0.000 1.087 131 L CA 1.424 55.955 54.840 -0.514 0.000 0.767 131 L CB -0.696 40.593 42.059 -1.284 0.000 0.917 131 L HN 0.600 nan 8.230 nan 0.000 0.441 132 Y N 1.385 121.697 120.300 0.021 0.000 2.165 132 Y HA -0.247 4.333 4.550 0.049 0.000 0.286 132 Y C 2.732 178.755 175.900 0.204 0.000 1.155 132 Y CA 1.507 59.798 58.100 0.317 0.000 1.164 132 Y CB -0.190 38.510 38.460 0.400 0.000 0.978 132 Y HN -0.042 nan 8.280 nan 0.000 0.513 133 R N 0.007 120.555 120.500 0.080 0.000 2.159 133 R HA -0.124 4.246 4.340 0.050 0.000 0.237 133 R C 1.768 178.039 176.300 -0.049 0.000 1.131 133 R CA 1.555 57.637 56.100 -0.030 0.000 0.982 133 R CB -0.358 30.002 30.300 0.100 0.000 0.868 133 R HN 0.422 nan 8.270 nan 0.000 0.453 134 L N 0.526 121.767 121.223 0.031 0.000 2.607 134 L HA 0.060 4.430 4.340 0.050 0.000 0.228 134 L C 0.181 177.123 176.870 0.120 0.000 1.123 134 L CA 0.076 54.984 54.840 0.114 0.000 0.890 134 L CB 0.009 42.233 42.059 0.275 0.000 1.103 134 L HN 0.160 nan 8.230 nan 0.000 0.468 135 Q N -1.008 118.833 119.800 0.069 0.000 2.453 135 Q HA -0.255 4.115 4.340 0.050 0.000 0.294 135 Q C -0.258 175.871 176.000 0.215 0.000 1.295 135 Q CA 0.460 56.324 55.803 0.102 0.000 0.853 135 Q CB -1.693 27.047 28.738 0.004 0.000 1.193 135 Q HN 0.531 nan 8.270 nan 0.000 0.461 136 W N 0.975 122.333 121.300 0.096 0.000 2.181 136 W HA 0.295 4.986 4.660 0.052 0.000 0.335 136 W C 0.500 177.147 176.519 0.214 0.000 1.310 136 W CA 1.414 58.808 57.345 0.082 0.000 1.226 136 W CB 1.290 30.718 29.460 -0.054 0.000 1.155 136 W HN 0.231 nan 8.180 nan 0.000 0.565 137 T N 0.711 115.312 114.554 0.077 0.000 2.804 137 T HA 0.161 4.541 4.350 0.050 0.000 0.290 137 T C 1.274 176.021 174.700 0.080 0.000 1.099 137 T CA 0.181 62.374 62.100 0.154 0.000 1.011 137 T CB 1.120 70.023 68.868 0.057 0.000 1.291 137 T HN 0.413 nan 8.240 nan 0.000 0.523 138 S N 0.255 116.020 115.700 0.109 0.000 2.419 138 S HA -0.129 4.371 4.470 0.050 0.000 0.235 138 S C 1.925 176.533 174.600 0.014 0.000 1.019 138 S CA 2.287 60.544 58.200 0.096 0.000 0.982 138 S CB -1.432 61.819 63.200 0.085 0.000 0.789 138 S HN 0.991 nan 8.310 nan 0.000 0.490 139 T N -1.236 113.291 114.554 -0.045 0.000 3.035 139 T HA 0.034 4.414 4.350 0.050 0.000 0.268 139 T C 1.103 175.701 174.700 -0.170 0.000 1.109 139 T CA 0.939 62.989 62.100 -0.084 0.000 1.119 139 T CB -0.429 68.393 68.868 -0.077 0.000 0.900 139 T HN 0.309 nan 8.240 nan 0.000 0.503 140 D N 1.634 121.841 120.400 -0.322 0.000 2.363 140 D HA 0.244 4.914 4.640 0.050 0.000 0.220 140 D C 1.567 177.665 176.300 -0.336 0.000 0.994 140 D CA 0.973 54.600 54.000 -0.621 0.000 0.890 140 D CB -0.184 39.664 40.800 -1.587 0.000 0.906 140 D HN 0.680 nan 8.370 nan 0.000 0.530 141 G N 0.996 109.757 108.800 -0.065 0.000 2.553 141 G HA2 -0.297 3.693 3.960 0.050 0.000 0.242 141 G HA3 -0.297 3.693 3.960 0.050 0.000 0.242 141 G C -0.433 174.604 174.900 0.229 0.000 1.277 141 G CA -0.278 44.842 45.100 0.034 0.000 0.910 141 G HN 0.301 nan 8.290 nan 0.000 0.576 142 L N 2.340 123.594 121.223 0.052 0.000 2.407 142 L HA 0.610 4.980 4.340 0.050 0.000 0.282 142 L C 1.569 178.467 176.870 0.046 0.000 1.110 142 L CA 1.610 56.447 54.840 -0.005 0.000 0.863 142 L CB 0.524 42.446 42.059 -0.230 0.000 1.207 142 L HN 1.176 nan 8.230 nan 0.000 0.454 143 G N 4.153 112.884 108.800 -0.115 0.000 2.709 143 G HA2 0.271 4.260 3.960 0.050 0.000 0.208 143 G HA3 0.271 4.260 3.960 0.050 0.000 0.208 143 G C -0.113 174.520 174.900 -0.446 0.000 1.129 143 G CA 0.346 45.090 45.100 -0.593 0.000 0.793 143 G HN 0.430 nan 8.290 nan 0.000 0.524 144 V N 0.973 120.707 119.914 -0.300 0.000 2.733 144 V HA 0.459 4.609 4.120 0.050 0.000 0.306 144 V C -0.953 175.076 176.094 -0.109 0.000 1.084 144 V CA -0.678 61.495 62.300 -0.212 0.000 0.905 144 V CB 2.221 33.906 31.823 -0.229 0.000 1.010 144 V HN 0.089 nan 8.190 nan 0.000 0.424 145 L N 5.462 126.636 121.223 -0.081 0.000 2.305 145 L HA 0.638 5.008 4.340 0.050 0.000 0.284 145 L C -0.896 175.933 176.870 -0.067 0.000 1.013 145 L CA -0.387 54.429 54.840 -0.040 0.000 0.819 145 L CB 1.746 43.800 42.059 -0.010 0.000 1.227 145 L HN 0.524 nan 8.230 nan 0.000 0.417 146 I N 4.893 125.429 120.570 -0.057 0.000 2.389 146 I HA 0.401 4.601 4.170 0.050 0.000 0.288 146 I C -0.406 175.658 176.117 -0.089 0.000 0.999 146 I CA -0.311 60.925 61.300 -0.107 0.000 1.129 146 I CB 1.879 39.836 38.000 -0.071 0.000 1.288 146 I HN 0.417 nan 8.210 nan 0.000 0.444 147 I N 5.480 125.974 120.570 -0.127 0.000 2.339 147 I HA 0.371 4.571 4.170 0.050 0.000 0.290 147 I C -0.139 175.914 176.117 -0.106 0.000 0.994 147 I CA -0.041 61.195 61.300 -0.108 0.000 1.191 147 I CB 1.461 39.394 38.000 -0.111 0.000 1.343 147 I HN 0.520 nan 8.210 nan 0.000 0.458 148 S N 6.879 122.537 115.700 -0.069 0.000 2.607 148 S HA 0.464 4.964 4.470 0.050 0.000 0.303 148 S C -1.992 172.592 174.600 -0.027 0.000 1.086 148 S CA -1.206 56.978 58.200 -0.027 0.000 0.995 148 S CB 1.956 65.169 63.200 0.023 0.000 1.084 148 S HN 0.382 nan 8.310 nan 0.000 0.507 149 P HA 0.047 nan 4.420 nan 0.000 0.220 149 P C 0.519 177.868 177.300 0.081 0.000 1.152 149 P CA 0.976 64.116 63.100 0.066 0.000 0.812 149 P CB -0.042 31.732 31.700 0.124 0.000 0.792 150 T N -4.433 110.163 114.554 0.070 0.000 2.883 150 T HA 0.416 4.795 4.350 0.050 0.000 0.296 150 T C 1.106 175.841 174.700 0.057 0.000 1.117 150 T CA -0.999 61.145 62.100 0.074 0.000 1.006 150 T CB 1.994 70.914 68.868 0.086 0.000 1.191 150 T HN 0.006 nan 8.240 nan 0.000 0.508 151 R N 0.718 121.247 120.500 0.048 0.000 2.105 151 R HA -0.098 4.272 4.340 0.050 0.000 0.239 151 R C 1.338 177.689 176.300 0.084 0.000 1.135 151 R CA 1.699 57.825 56.100 0.044 0.000 0.967 151 R CB -0.675 29.633 30.300 0.014 0.000 0.861 151 R HN 0.630 nan 8.270 nan 0.000 0.442 152 E N 1.311 121.561 120.200 0.083 0.000 2.107 152 E HA -0.023 4.357 4.350 0.050 0.000 0.191 152 E C 2.064 178.773 176.600 0.182 0.000 0.982 152 E CA 1.015 57.491 56.400 0.127 0.000 0.809 152 E CB -0.144 29.609 29.700 0.089 0.000 0.756 152 E HN 0.296 nan 8.360 nan 0.000 0.459 153 L N 0.150 121.452 121.223 0.132 0.000 2.093 153 L HA -0.091 4.279 4.340 0.050 0.000 0.208 153 L C 2.360 179.311 176.870 0.134 0.000 1.085 153 L CA 0.989 55.905 54.840 0.125 0.000 0.755 153 L CB -0.488 41.631 42.059 0.100 0.000 0.904 153 L HN 0.160 nan 8.230 nan 0.000 0.435 154 A N -0.440 122.456 122.820 0.127 0.000 1.877 154 A HA -0.291 4.059 4.320 0.050 0.000 0.216 154 A C 2.207 179.901 177.584 0.184 0.000 1.186 154 A CA 1.566 53.677 52.037 0.123 0.000 0.620 154 A CB -0.924 18.121 19.000 0.074 0.000 0.822 154 A HN 0.480 nan 8.150 nan 0.000 0.443 155 Y N 0.565 120.914 120.300 0.082 0.000 2.181 155 Y HA -0.282 4.298 4.550 0.050 0.000 0.288 155 Y C 2.532 178.538 175.900 0.176 0.000 1.146 155 Y CA 2.386 60.558 58.100 0.121 0.000 1.164 155 Y CB -0.324 38.176 38.460 0.068 0.000 0.982 155 Y HN 0.430 nan 8.280 nan 0.000 0.515 156 Q N -0.795 119.064 119.800 0.098 0.000 2.084 156 Q HA -0.177 4.193 4.340 0.050 0.000 0.202 156 Q C 2.179 178.160 176.000 -0.032 0.000 0.978 156 Q CA 2.199 57.995 55.803 -0.012 0.000 0.844 156 Q CB -0.256 28.538 28.738 0.093 0.000 0.898 156 Q HN 0.414 nan 8.270 nan 0.000 0.426 157 T N 0.482 115.069 114.554 0.056 0.000 2.812 157 T HA -0.122 4.258 4.350 0.050 0.000 0.264 157 T C 1.297 176.026 174.700 0.048 0.000 1.042 157 T CA 0.851 62.996 62.100 0.075 0.000 1.140 157 T CB -0.315 68.666 68.868 0.189 0.000 0.870 157 T HN 0.271 nan 8.240 nan 0.000 0.445 158 F N 2.441 122.347 119.950 -0.074 0.000 2.126 158 F HA -0.133 4.423 4.527 0.049 0.000 0.299 158 F C 2.298 178.005 175.800 -0.155 0.000 1.096 158 F CA 1.291 59.236 58.000 -0.091 0.000 1.255 158 F CB -0.129 38.827 39.000 -0.073 0.000 0.997 158 F HN 0.037 nan 8.300 nan 0.000 0.479 159 E N 0.119 120.159 120.200 -0.266 0.000 2.106 159 E HA -0.137 4.243 4.350 0.050 0.000 0.192 159 E C 2.525 178.973 176.600 -0.254 0.000 0.984 159 E CA 1.380 57.580 56.400 -0.334 0.000 0.806 159 E CB -0.684 28.811 29.700 -0.342 0.000 0.750 159 E HN 0.372 nan 8.360 nan 0.000 0.458 160 V N 1.609 121.412 119.914 -0.186 0.000 2.358 160 V HA -0.229 3.920 4.120 0.050 0.000 0.246 160 V C 2.477 178.461 176.094 -0.184 0.000 1.047 160 V CA 1.388 63.602 62.300 -0.143 0.000 1.035 160 V CB -0.570 31.169 31.823 -0.140 0.000 0.658 160 V HN 0.173 nan 8.190 nan 0.000 0.452 161 L N 1.611 122.699 121.223 -0.224 0.000 2.046 161 L HA -0.184 4.186 4.340 0.050 0.000 0.208 161 L C 2.660 179.379 176.870 -0.253 0.000 1.077 161 L CA 2.319 57.029 54.840 -0.217 0.000 0.747 161 L CB -0.708 41.240 42.059 -0.185 0.000 0.896 161 L HN 0.483 nan 8.230 nan 0.000 0.432 162 R N -0.933 119.326 120.500 -0.402 0.000 2.115 162 R HA -0.070 4.299 4.340 0.050 0.000 0.226 162 R C 2.089 178.271 176.300 -0.195 0.000 1.100 162 R CA 1.229 57.120 56.100 -0.348 0.000 0.980 162 R CB -0.557 29.427 30.300 -0.526 0.000 0.875 162 R HN 0.245 nan 8.270 nan 0.000 0.445 163 K N 1.053 121.353 120.400 -0.168 0.000 1.984 163 K HA -0.086 4.264 4.320 0.050 0.000 0.209 163 K C 2.193 178.746 176.600 -0.078 0.000 1.046 163 K CA 1.912 58.139 56.287 -0.100 0.000 0.934 163 K CB -0.206 32.251 32.500 -0.071 0.000 0.717 163 K HN 0.202 nan 8.250 nan 0.000 0.438 164 V N -1.855 118.012 119.914 -0.078 0.000 2.667 164 V HA 0.037 4.187 4.120 0.050 0.000 0.252 164 V C 1.740 177.805 176.094 -0.049 0.000 1.065 164 V CA 1.802 64.061 62.300 -0.069 0.000 1.083 164 V CB -0.733 31.021 31.823 -0.116 0.000 0.692 164 V HN 0.293 nan 8.190 nan 0.000 0.468 165 G N 0.942 109.717 108.800 -0.042 0.000 3.233 165 G HA2 0.050 4.039 3.960 0.050 0.000 0.227 165 G HA3 0.050 4.039 3.960 0.050 0.000 0.227 165 G C 1.274 176.180 174.900 0.010 0.000 1.175 165 G CA 0.348 45.473 45.100 0.041 0.000 0.781 165 G HN 0.754 nan 8.290 nan 0.000 0.542 166 K N -0.024 120.349 120.400 -0.045 0.000 2.283 166 K HA 0.022 4.372 4.320 0.050 0.000 0.202 166 K C 1.288 177.834 176.600 -0.090 0.000 1.048 166 K CA 0.866 57.112 56.287 -0.068 0.000 0.948 166 K CB -0.046 32.412 32.500 -0.070 0.000 0.742 166 K HN 0.080 nan 8.250 nan 0.000 0.458 167 N N 0.494 119.122 118.700 -0.121 0.000 2.336 167 N HA -0.001 4.768 4.740 0.050 0.000 0.189 167 N C -0.181 175.144 175.510 -0.308 0.000 1.113 167 N CA 0.214 53.147 53.050 -0.195 0.000 0.858 167 N CB 0.114 38.472 38.487 -0.216 0.000 0.970 167 N HN 0.318 nan 8.380 nan 0.000 0.471 168 H N 0.567 119.471 119.070 -0.276 0.000 2.495 168 H HA 0.148 4.734 4.556 0.051 0.000 0.350 168 H C -0.073 174.936 175.328 -0.533 0.000 1.202 168 H CA 0.070 55.806 56.048 -0.520 0.000 1.322 168 H CB 1.316 30.507 29.762 -0.953 0.000 1.544 168 H HN -0.022 nan 8.280 nan 0.000 0.565 169 D N 1.938 122.062 120.400 -0.461 0.000 2.491 169 D HA 0.108 4.778 4.640 0.050 0.000 0.228 169 D C -0.264 175.992 176.300 -0.074 0.000 1.183 169 D CA 0.115 53.997 54.000 -0.197 0.000 0.827 169 D CB -0.295 40.482 40.800 -0.039 0.000 0.989 169 D HN 0.243 nan 8.370 nan 0.000 0.494 170 F N 0.586 120.633 119.950 0.162 0.000 2.470 170 F HA 0.403 4.962 4.527 0.052 0.000 0.329 170 F C 1.189 177.055 175.800 0.109 0.000 1.072 170 F CA -1.488 56.604 58.000 0.153 0.000 0.989 170 F CB 0.881 39.957 39.000 0.127 0.000 1.193 170 F HN -0.297 nan 8.300 nan 0.000 0.481 171 S N 1.033 116.918 115.700 0.309 0.000 2.586 171 S HA 0.820 5.320 4.470 0.050 0.000 0.274 171 S C -0.493 174.233 174.600 0.210 0.000 1.281 171 S CA -0.645 57.679 58.200 0.207 0.000 1.035 171 S CB 1.473 64.773 63.200 0.165 0.000 0.962 171 S HN 0.991 nan 8.310 nan 0.000 0.512 172 A N 1.464 124.401 122.820 0.195 0.000 2.393 172 A HA 0.892 5.242 4.320 0.050 0.000 0.306 172 A C 0.008 177.815 177.584 0.372 0.000 1.050 172 A CA -0.471 51.711 52.037 0.242 0.000 0.724 172 A CB 1.497 20.596 19.000 0.166 0.000 1.248 172 A HN 1.391 nan 8.150 nan 0.000 0.424 173 G N -0.104 108.895 108.800 0.333 0.000 2.619 173 G HA2 0.607 4.596 3.960 0.050 0.000 0.296 173 G HA3 0.607 4.596 3.960 0.050 0.000 0.296 173 G C -1.859 173.020 174.900 -0.034 0.000 1.334 173 G CA -0.539 44.663 45.100 0.170 0.000 0.934 173 G HN 1.054 nan 8.290 nan 0.000 0.476 174 L N 1.874 122.865 121.223 -0.387 0.000 2.305 174 L HA 0.728 5.098 4.340 0.050 0.000 0.284 174 L C -0.175 176.574 176.870 -0.203 0.000 1.013 174 L CA -1.014 53.558 54.840 -0.448 0.000 0.819 174 L CB 1.212 42.716 42.059 -0.925 0.000 1.227 174 L HN 0.541 nan 8.230 nan 0.000 0.417 175 I N 3.680 124.186 120.570 -0.107 0.000 2.382 175 I HA 0.473 4.673 4.170 0.050 0.000 0.285 175 I C -0.003 176.098 176.117 -0.026 0.000 1.007 175 I CA -0.486 60.785 61.300 -0.049 0.000 1.142 175 I CB 1.305 39.280 38.000 -0.043 0.000 1.289 175 I HN 0.777 nan 8.210 nan 0.000 0.453 176 I N 2.636 123.195 120.570 -0.018 0.000 4.541 176 I HA 0.674 4.873 4.170 0.050 0.000 0.337 176 I C 0.682 176.792 176.117 -0.012 0.000 1.338 176 I CA -0.246 61.043 61.300 -0.018 0.000 1.244 176 I CB 0.476 38.467 38.000 -0.016 0.000 1.417 176 I HN 0.893 nan 8.210 nan 0.000 0.501 177 G N 1.065 109.862 108.800 -0.005 0.000 2.757 177 G HA2 0.361 4.351 3.960 0.050 0.000 0.686 177 G HA3 0.361 4.351 3.960 0.050 0.000 0.686 177 G C 0.235 175.124 174.900 -0.019 0.000 1.452 177 G CA -0.210 44.883 45.100 -0.010 0.000 0.922 177 G HN 1.829 nan 8.290 nan 0.000 0.588 182 K N -0.301 120.153 120.400 0.089 0.000 2.167 182 K HA -0.007 4.343 4.320 0.050 0.000 0.203 182 K C 1.762 178.371 176.600 0.014 0.000 1.052 182 K CA 1.939 58.232 56.287 0.010 0.000 0.956 182 K CB -1.293 31.167 32.500 -0.067 0.000 0.735 182 K HN 0.944 nan 8.250 nan 0.000 0.451 183 H N 0.177 119.267 119.070 0.034 0.000 2.394 183 H HA -0.116 4.470 4.556 0.049 0.000 0.297 183 H C 2.163 177.526 175.328 0.058 0.000 1.113 183 H CA 1.956 58.027 56.048 0.038 0.000 1.277 183 H CB 0.079 29.856 29.762 0.025 0.000 1.370 183 H HN 0.716 nan 8.280 nan 0.000 0.506 184 E N -0.003 120.325 120.200 0.214 0.000 2.028 184 E HA -0.156 4.223 4.350 0.050 0.000 0.191 184 E C 2.454 179.167 176.600 0.188 0.000 0.988 184 E CA 0.769 57.283 56.400 0.190 0.000 0.799 184 E CB -0.091 29.764 29.700 0.259 0.000 0.755 184 E HN 0.488 nan 8.360 nan 0.000 0.447 185 A N 1.008 123.991 122.820 0.271 0.000 1.883 185 A HA -0.297 4.053 4.320 0.050 0.000 0.217 185 A C 2.258 179.918 177.584 0.127 0.000 1.186 185 A CA 2.612 54.799 52.037 0.250 0.000 0.624 185 A CB -1.430 17.716 19.000 0.244 0.000 0.822 185 A HN 0.463 nan 8.150 nan 0.000 0.444 186 E N -0.995 119.259 120.200 0.091 0.000 2.086 186 E HA -0.325 4.055 4.350 0.050 0.000 0.205 186 E C 2.270 178.906 176.600 0.059 0.000 1.027 186 E CA 3.591 60.026 56.400 0.058 0.000 0.830 186 E CB -1.306 28.414 29.700 0.033 0.000 0.751 186 E HN 0.942 nan 8.360 nan 0.000 0.456 187 R N 0.330 120.869 120.500 0.066 0.000 2.100 187 R HA 0.372 4.741 4.340 0.050 0.000 0.220 187 R C 2.577 178.906 176.300 0.049 0.000 1.091 187 R CA 1.375 57.510 56.100 0.057 0.000 0.986 187 R CB -1.029 29.308 30.300 0.061 0.000 0.888 187 R HN 1.055 nan 8.270 nan 0.000 0.444 188 I N -0.132 120.463 120.570 0.041 0.000 3.059 188 I HA -0.044 4.155 4.170 0.050 0.000 0.270 188 I C 1.647 177.779 176.117 0.024 0.000 1.238 188 I CA 1.504 62.816 61.300 0.021 0.000 1.478 188 I CB -0.383 37.594 38.000 -0.038 0.000 1.097 188 I HN 0.403 nan 8.210 nan 0.000 0.455 189 N N 1.041 119.762 118.700 0.035 0.000 2.192 189 N HA -0.266 4.504 4.740 0.050 0.000 0.188 189 N C 1.563 177.063 175.510 -0.015 0.000 1.013 189 N CA 1.672 54.726 53.050 0.008 0.000 0.863 189 N CB -0.652 37.855 38.487 0.034 0.000 0.990 189 N HN 0.405 nan 8.380 nan 0.000 0.430 190 N N -0.217 118.491 118.700 0.013 0.000 2.336 190 N HA 0.152 4.922 4.740 0.050 0.000 0.189 190 N C -0.404 175.135 175.510 0.049 0.000 1.113 190 N CA 0.033 53.097 53.050 0.023 0.000 0.858 190 N CB 0.384 38.891 38.487 0.033 0.000 0.970 190 N HN 0.319 nan 8.380 nan 0.000 0.471 191 I N 1.078 121.676 120.570 0.048 0.000 2.428 191 I HA 0.054 4.254 4.170 0.050 0.000 0.289 191 I C 1.058 177.233 176.117 0.098 0.000 1.019 191 I CA -0.145 61.205 61.300 0.082 0.000 1.351 191 I CB 1.100 39.145 38.000 0.075 0.000 1.412 191 I HN -0.018 nan 8.210 nan 0.000 0.513 192 N N 5.237 124.029 118.700 0.154 0.000 2.290 192 N HA 0.177 4.947 4.740 0.050 0.000 0.179 192 N C -0.135 175.384 175.510 0.016 0.000 1.016 192 N CA 0.682 53.839 53.050 0.178 0.000 0.871 192 N CB 0.332 38.998 38.487 0.299 0.000 0.987 192 N HN 0.423 nan 8.380 nan 0.000 0.431 193 I N 1.743 122.339 120.570 0.044 0.000 2.411 193 I HA 0.227 4.427 4.170 0.050 0.000 0.284 193 I C -1.357 174.804 176.117 0.073 0.000 1.012 193 I CA -0.707 60.600 61.300 0.011 0.000 1.119 193 I CB 1.850 39.859 38.000 0.016 0.000 1.261 193 I HN -0.052 nan 8.210 nan 0.000 0.448 194 L N 7.768 129.019 121.223 0.046 0.000 2.287 194 L HA 0.466 4.836 4.340 0.050 0.000 0.287 194 L C -0.144 176.760 176.870 0.057 0.000 1.022 194 L CA -0.597 54.279 54.840 0.061 0.000 0.814 194 L CB 1.725 43.817 42.059 0.054 0.000 1.217 194 L HN 0.223 nan 8.230 nan 0.000 0.420 195 V N 3.697 123.664 119.914 0.088 0.000 2.407 195 V HA 0.528 4.678 4.120 0.050 0.000 0.278 195 V C 0.019 176.119 176.094 0.010 0.000 1.037 195 V CA -0.418 61.927 62.300 0.075 0.000 0.900 195 V CB 1.206 33.138 31.823 0.180 0.000 0.983 195 V HN 0.855 nan 8.190 nan 0.000 0.459 196 C N 2.797 122.090 119.300 -0.012 0.000 2.994 196 C HA 0.798 5.288 4.460 0.050 0.000 0.304 196 C C 0.462 175.414 174.990 -0.064 0.000 1.273 196 C CA -0.754 58.239 59.018 -0.042 0.000 1.537 196 C CB 2.205 29.913 27.740 -0.053 0.000 2.001 196 C HN 0.931 nan 8.230 nan 0.000 0.471 197 T N -1.175 113.327 114.554 -0.088 0.000 2.929 197 T HA 0.455 4.835 4.350 0.050 0.000 0.284 197 T C -2.224 172.335 174.700 -0.234 0.000 1.014 197 T CA -1.359 60.648 62.100 -0.154 0.000 1.051 197 T CB 1.398 70.192 68.868 -0.123 0.000 1.028 197 T HN 0.395 nan 8.240 nan 0.000 0.485 198 P HA 0.035 nan 4.420 nan 0.000 0.215 198 P C 1.861 178.964 177.300 -0.329 0.000 1.157 198 P CA 1.136 63.970 63.100 -0.444 0.000 0.863 198 P CB -0.353 30.852 31.700 -0.825 0.000 0.787 199 G N -0.078 108.511 108.800 -0.352 0.000 2.421 199 G HA2 -0.271 3.719 3.960 0.050 0.000 0.216 199 G HA3 -0.271 3.719 3.960 0.050 0.000 0.216 199 G C 1.851 176.691 174.900 -0.099 0.000 1.171 199 G CA 0.826 45.844 45.100 -0.137 0.000 0.775 199 G HN 0.159 nan 8.290 nan 0.000 0.543 200 R N -0.089 120.354 120.500 -0.097 0.000 2.081 200 R HA 0.032 4.402 4.340 0.050 0.000 0.235 200 R C 2.368 178.640 176.300 -0.046 0.000 1.131 200 R CA 1.136 57.202 56.100 -0.058 0.000 0.960 200 R CB -0.828 29.460 30.300 -0.020 0.000 0.856 200 R HN 0.331 nan 8.270 nan 0.000 0.436 201 L N 0.099 121.271 121.223 -0.086 0.000 2.017 201 L HA -0.067 4.303 4.340 0.050 0.000 0.208 201 L C 1.959 178.728 176.870 -0.169 0.000 1.073 201 L CA 1.694 56.456 54.840 -0.130 0.000 0.745 201 L CB -0.832 41.153 42.059 -0.123 0.000 0.894 201 L HN 0.364 nan 8.230 nan 0.000 0.432 202 L N -0.702 120.445 121.223 -0.126 0.000 2.131 202 L HA -0.208 4.162 4.340 0.050 0.000 0.210 202 L C 2.452 179.258 176.870 -0.108 0.000 1.092 202 L CA 1.635 56.413 54.840 -0.103 0.000 0.759 202 L CB -0.584 41.437 42.059 -0.063 0.000 0.903 202 L HN 0.442 nan 8.230 nan 0.000 0.435 203 Q N -1.397 118.336 119.800 -0.112 0.000 1.967 203 Q HA -0.237 4.133 4.340 0.050 0.000 0.202 203 Q C 2.218 178.107 176.000 -0.184 0.000 0.985 203 Q CA 1.847 57.569 55.803 -0.134 0.000 0.839 203 Q CB -0.424 28.226 28.738 -0.147 0.000 0.906 203 Q HN 0.576 nan 8.270 nan 0.000 0.423 204 H N 0.195 119.131 119.070 -0.224 0.000 2.325 204 H HA -0.204 4.382 4.556 0.049 0.000 0.293 204 H C 2.159 177.257 175.328 -0.384 0.000 1.106 204 H CA 1.908 57.767 56.048 -0.315 0.000 1.247 204 H CB -0.212 29.266 29.762 -0.474 0.000 1.359 204 H HN 0.298 nan 8.280 nan 0.000 0.488 205 M N 0.043 119.433 119.600 -0.349 0.000 2.065 205 M HA -0.178 4.332 4.480 0.050 0.000 0.259 205 M C 1.941 178.214 176.300 -0.045 0.000 1.069 205 M CA 1.766 56.937 55.300 -0.214 0.000 1.110 205 M CB -0.121 32.391 32.600 -0.147 0.000 1.328 205 M HN 0.093 nan 8.290 nan 0.000 0.405 206 D N 0.091 120.456 120.400 -0.058 0.000 2.149 206 D HA -0.091 4.579 4.640 0.050 0.000 0.201 206 D C 0.894 177.184 176.300 -0.016 0.000 0.972 206 D CA 1.175 55.161 54.000 -0.024 0.000 0.835 206 D CB -0.097 40.684 40.800 -0.031 0.000 0.966 206 D HN 0.485 nan 8.370 nan 0.000 0.476 207 E N -0.556 119.619 120.200 -0.040 0.000 2.569 207 E HA 0.170 4.550 4.350 0.050 0.000 0.205 207 E C -0.518 176.076 176.600 -0.009 0.000 1.006 207 E CA -0.016 56.365 56.400 -0.033 0.000 0.985 207 E CB 0.940 30.600 29.700 -0.067 0.000 1.060 207 E HN -0.086 nan 8.360 nan 0.000 0.460 208 T N 0.750 115.327 114.554 0.038 0.000 2.890 208 T HA 0.093 4.473 4.350 0.050 0.000 0.295 208 T C 1.138 175.926 174.700 0.146 0.000 0.993 208 T CA -0.569 61.596 62.100 0.109 0.000 0.979 208 T CB 1.846 70.838 68.868 0.206 0.000 0.967 208 T HN 0.060 nan 8.240 nan 0.000 0.441 209 V N 1.270 121.252 119.914 0.115 0.000 2.667 209 V HA -0.053 4.096 4.120 0.050 0.000 0.252 209 V C 2.085 178.262 176.094 0.139 0.000 1.065 209 V CA 1.834 64.197 62.300 0.106 0.000 1.083 209 V CB -0.753 31.111 31.823 0.068 0.000 0.692 209 V HN 0.839 nan 8.190 nan 0.000 0.468 210 S N -0.927 114.870 115.700 0.162 0.000 2.524 210 S HA 0.204 4.704 4.470 0.050 0.000 0.216 210 S C 0.601 175.332 174.600 0.219 0.000 0.987 210 S CA -0.250 58.050 58.200 0.167 0.000 0.909 210 S CB -0.684 62.594 63.200 0.130 0.000 0.781 210 S HN 0.570 nan 8.310 nan 0.000 0.521 211 F N 4.677 124.691 119.950 0.107 0.000 2.506 211 F HA 0.403 4.959 4.527 0.048 0.000 0.371 211 F C 0.268 176.154 175.800 0.143 0.000 1.078 211 F CA -0.219 57.830 58.000 0.082 0.000 1.195 211 F CB 0.155 39.201 39.000 0.077 0.000 1.099 211 F HN 0.462 nan 8.300 nan 0.000 0.548 212 H N 3.301 122.122 119.070 -0.416 0.000 3.046 212 H HA 0.684 5.270 4.556 0.049 0.000 0.361 212 H C -1.452 173.632 175.328 -0.407 0.000 1.235 212 H CA -0.926 54.974 56.048 -0.248 0.000 1.146 212 H CB 1.286 31.000 29.762 -0.079 0.000 1.859 212 H HN 0.516 nan 8.280 nan 0.000 0.548 213 A N 2.279 124.992 122.820 -0.177 0.000 2.749 213 A HA 0.233 4.583 4.320 0.050 0.000 0.299 213 A C 0.798 178.383 177.584 0.002 0.000 1.105 213 A CA 0.021 51.949 52.037 -0.183 0.000 0.987 213 A CB -0.637 18.320 19.000 -0.071 0.000 1.180 213 A HN 0.795 nan 8.150 nan 0.000 0.528 214 T N 0.176 114.827 114.554 0.161 0.000 2.833 214 T HA -0.087 4.293 4.350 0.050 0.000 0.269 214 T C 0.804 175.577 174.700 0.120 0.000 1.054 214 T CA 1.625 63.840 62.100 0.191 0.000 1.135 214 T CB -0.136 68.903 68.868 0.286 0.000 0.869 214 T HN 0.487 nan 8.240 nan 0.000 0.466 215 D N 0.828 121.298 120.400 0.117 0.000 2.388 215 D HA 0.187 4.857 4.640 0.050 0.000 0.221 215 D C 0.120 176.496 176.300 0.126 0.000 1.133 215 D CA -0.220 53.877 54.000 0.161 0.000 0.831 215 D CB -0.016 40.929 40.800 0.240 0.000 0.962 215 D HN 0.251 nan 8.370 nan 0.000 0.502 216 L N 1.760 122.995 121.223 0.020 0.000 2.540 216 L HA -0.101 4.269 4.340 0.050 0.000 0.276 216 L C 1.396 178.214 176.870 -0.087 0.000 1.212 216 L CA 0.706 55.510 54.840 -0.060 0.000 0.893 216 L CB 0.767 42.796 42.059 -0.050 0.000 1.138 216 L HN -0.134 nan 8.230 nan 0.000 0.491 217 Q N 4.187 123.868 119.800 -0.199 0.000 2.390 217 Q HA 0.233 4.603 4.340 0.050 0.000 0.216 217 Q C 0.085 175.992 176.000 -0.154 0.000 0.916 217 Q CA 0.863 56.548 55.803 -0.197 0.000 0.911 217 Q CB 0.437 28.965 28.738 -0.350 0.000 1.035 217 Q HN 0.723 nan 8.270 nan 0.000 0.541 218 M N 0.769 120.265 119.600 -0.173 0.000 2.378 218 M HA 0.385 4.894 4.480 0.050 0.000 0.289 218 M C -1.968 174.267 176.300 -0.109 0.000 1.136 218 M CA -0.904 54.319 55.300 -0.128 0.000 0.917 218 M CB 2.137 34.655 32.600 -0.137 0.000 1.669 218 M HN 0.071 nan 8.290 nan 0.000 0.461 219 L N 5.577 126.750 121.223 -0.082 0.000 2.313 219 L HA 0.753 5.123 4.340 0.050 0.000 0.283 219 L C -1.697 175.118 176.870 -0.091 0.000 1.013 219 L CA -0.386 54.407 54.840 -0.077 0.000 0.816 219 L CB 1.792 43.817 42.059 -0.057 0.000 1.236 219 L HN 0.509 nan 8.230 nan 0.000 0.419 220 V N 6.051 125.888 119.914 -0.128 0.000 2.487 220 V HA 0.475 4.625 4.120 0.050 0.000 0.298 220 V C -0.652 175.305 176.094 -0.228 0.000 1.028 220 V CA -0.717 61.464 62.300 -0.199 0.000 0.860 220 V CB 1.774 33.390 31.823 -0.345 0.000 0.991 220 V HN 0.463 nan 8.190 nan 0.000 0.427 221 L N 3.852 124.963 121.223 -0.186 0.000 2.276 221 L HA 0.481 4.851 4.340 0.050 0.000 0.286 221 L C -0.225 176.538 176.870 -0.178 0.000 1.024 221 L CA -0.151 54.596 54.840 -0.154 0.000 0.826 221 L CB 0.845 42.854 42.059 -0.083 0.000 1.211 221 L HN 0.716 nan 8.230 nan 0.000 0.422 222 D N 4.277 124.533 120.400 -0.239 0.000 2.280 222 D HA 0.217 4.887 4.640 0.050 0.000 0.243 222 D C 0.115 176.419 176.300 0.006 0.000 1.129 222 D CA 0.138 54.031 54.000 -0.178 0.000 0.848 222 D CB 0.840 41.476 40.800 -0.273 0.000 1.107 222 D HN 0.421 nan 8.370 nan 0.000 0.471 223 E N 2.254 122.509 120.200 0.092 0.000 2.287 223 E HA -0.223 4.157 4.350 0.050 0.000 0.229 223 E C 0.696 177.338 176.600 0.071 0.000 1.194 223 E CA 0.753 57.212 56.400 0.098 0.000 0.704 223 E CB -1.916 27.842 29.700 0.096 0.000 1.216 223 E HN 0.565 nan 8.360 nan 0.000 0.381 224 A N 0.964 123.819 122.820 0.058 0.000 1.978 224 A HA -0.247 4.103 4.320 0.050 0.000 0.220 224 A C 1.860 179.472 177.584 0.048 0.000 1.170 224 A CA 1.945 54.004 52.037 0.035 0.000 0.636 224 A CB -0.176 18.828 19.000 0.006 0.000 0.810 224 A HN 0.434 nan 8.150 nan 0.000 0.448 225 D N -0.280 120.151 120.400 0.051 0.000 2.178 225 D HA -0.198 4.472 4.640 0.050 0.000 0.202 225 D C 1.921 178.255 176.300 0.057 0.000 0.974 225 D CA 1.400 55.429 54.000 0.048 0.000 0.841 225 D CB -0.554 40.273 40.800 0.045 0.000 0.953 225 D HN 0.554 nan 8.370 nan 0.000 0.478 226 R N 0.491 121.033 120.500 0.070 0.000 2.073 226 R HA 0.054 4.423 4.340 0.050 0.000 0.229 226 R C 2.531 178.903 176.300 0.120 0.000 1.120 226 R CA 0.621 56.769 56.100 0.081 0.000 0.967 226 R CB -0.354 29.997 30.300 0.086 0.000 0.862 226 R HN 0.110 nan 8.270 nan 0.000 0.436 227 I N 0.914 121.571 120.570 0.144 0.000 2.143 227 I HA -0.389 3.811 4.170 0.050 0.000 0.245 227 I C 2.065 178.331 176.117 0.247 0.000 1.068 227 I CA 1.641 63.086 61.300 0.242 0.000 1.326 227 I CB -0.278 37.804 38.000 0.138 0.000 1.028 227 I HN 0.269 nan 8.210 nan 0.000 0.412 228 L N -0.325 120.973 121.223 0.125 0.000 2.131 228 L HA -0.162 4.207 4.340 0.050 0.000 0.206 228 L C 2.024 178.905 176.870 0.019 0.000 1.087 228 L CA 0.959 55.844 54.840 0.074 0.000 0.767 228 L CB -0.621 41.467 42.059 0.048 0.000 0.917 228 L HN 0.211 nan 8.230 nan 0.000 0.441 229 D N -0.025 120.386 120.400 0.017 0.000 2.219 229 D HA -0.136 4.534 4.640 0.050 0.000 0.205 229 D C 2.246 178.509 176.300 -0.062 0.000 0.970 229 D CA 1.144 55.136 54.000 -0.013 0.000 0.851 229 D CB -0.036 40.767 40.800 0.004 0.000 0.943 229 D HN 0.303 nan 8.370 nan 0.000 0.488 230 M N -0.878 118.673 119.600 -0.083 0.000 2.460 230 M HA 0.025 4.535 4.480 0.050 0.000 0.263 230 M C 1.194 177.212 176.300 -0.470 0.000 1.071 230 M CA 1.174 56.323 55.300 -0.253 0.000 1.096 230 M CB 0.270 32.722 32.600 -0.245 0.000 1.408 230 M HN 0.159 nan 8.290 nan 0.000 0.463 231 G N -0.723 107.879 108.800 -0.329 0.000 2.148 231 G HA2 -0.214 3.775 3.960 0.050 0.000 0.203 231 G HA3 -0.214 3.775 3.960 0.050 0.000 0.203 231 G C 0.169 174.926 174.900 -0.239 0.000 0.993 231 G CA -0.579 44.352 45.100 -0.281 0.000 0.661 231 G HN 0.389 nan 8.290 nan 0.000 0.518 232 F N 1.411 121.359 119.950 -0.003 0.000 2.693 232 F HA 0.529 5.085 4.527 0.048 0.000 0.303 232 F C 2.369 178.165 175.800 -0.006 0.000 1.143 232 F CA 0.424 58.420 58.000 -0.005 0.000 1.389 232 F CB -0.133 38.863 39.000 -0.006 0.000 1.060 232 F HN 0.306 nan 8.300 nan 0.000 0.535 233 A N 0.139 123.035 122.820 0.127 0.000 1.883 233 A HA -0.210 4.140 4.320 0.050 0.000 0.217 233 A C 2.141 179.768 177.584 0.072 0.000 1.186 233 A CA 2.234 54.319 52.037 0.080 0.000 0.624 233 A CB -0.541 18.483 19.000 0.041 0.000 0.822 233 A HN 0.238 nan 8.150 nan 0.000 0.444 234 D N -0.867 119.574 120.400 0.068 0.000 2.149 234 D HA -0.062 4.608 4.640 0.050 0.000 0.201 234 D C 2.016 178.354 176.300 0.064 0.000 0.972 234 D CA 1.667 55.699 54.000 0.053 0.000 0.835 234 D CB -0.652 40.172 40.800 0.041 0.000 0.966 234 D HN 0.416 nan 8.370 nan 0.000 0.476 235 T N 1.191 115.808 114.554 0.105 0.000 2.746 235 T HA -0.127 4.253 4.350 0.050 0.000 0.267 235 T C 1.951 176.675 174.700 0.041 0.000 1.039 235 T CA 0.865 63.018 62.100 0.088 0.000 1.142 235 T CB -0.031 68.933 68.868 0.161 0.000 0.866 235 T HN 0.044 nan 8.240 nan 0.000 0.444 236 M N 1.831 121.462 119.600 0.052 0.000 2.117 236 M HA -0.039 4.471 4.480 0.050 0.000 0.262 236 M C 2.006 178.315 176.300 0.015 0.000 1.065 236 M CA 1.246 56.558 55.300 0.019 0.000 1.114 236 M CB -1.433 31.184 32.600 0.029 0.000 1.361 236 M HN 0.179 nan 8.290 nan 0.000 0.408 237 N N 0.685 119.400 118.700 0.024 0.000 2.166 237 N HA -0.069 4.701 4.740 0.050 0.000 0.186 237 N C 1.715 177.235 175.510 0.017 0.000 1.019 237 N CA 1.689 54.751 53.050 0.019 0.000 0.856 237 N CB -0.393 38.106 38.487 0.021 0.000 0.993 237 N HN 0.378 nan 8.380 nan 0.000 0.426 238 A N 0.586 123.418 122.820 0.019 0.000 1.930 238 A HA -0.032 4.318 4.320 0.050 0.000 0.217 238 A C 2.492 180.085 177.584 0.014 0.000 1.175 238 A CA 0.998 53.045 52.037 0.016 0.000 0.627 238 A CB -0.647 18.362 19.000 0.016 0.000 0.815 238 A HN 0.092 nan 8.150 nan 0.000 0.443 239 V N 0.432 120.349 119.914 0.005 0.000 2.295 239 V HA -0.275 3.875 4.120 0.050 0.000 0.246 239 V C 2.391 178.496 176.094 0.020 0.000 1.049 239 V CA 2.075 64.377 62.300 0.004 0.000 1.024 239 V CB -0.683 31.129 31.823 -0.019 0.000 0.648 239 V HN 0.587 nan 8.190 nan 0.000 0.447 240 I N -0.221 120.357 120.570 0.013 0.000 2.454 240 I HA -0.179 4.021 4.170 0.050 0.000 0.254 240 I C 2.505 178.635 176.117 0.023 0.000 1.156 240 I CA 1.091 62.400 61.300 0.015 0.000 1.433 240 I CB -0.410 37.594 38.000 0.007 0.000 1.082 240 I HN 0.329 nan 8.210 nan 0.000 0.432 241 E N 0.804 121.019 120.200 0.025 0.000 2.204 241 E HA -0.132 4.248 4.350 0.050 0.000 0.194 241 E C 1.351 177.976 176.600 0.040 0.000 0.989 241 E CA 0.793 57.210 56.400 0.028 0.000 0.824 241 E CB -0.338 29.377 29.700 0.025 0.000 0.756 241 E HN 0.528 nan 8.360 nan 0.000 0.477 242 N N 0.265 118.997 118.700 0.052 0.000 2.398 242 N HA 0.064 4.833 4.740 0.050 0.000 0.188 242 N C 0.303 175.867 175.510 0.090 0.000 1.122 242 N CA 0.222 53.320 53.050 0.080 0.000 0.866 242 N CB 0.591 39.140 38.487 0.103 0.000 0.970 242 N HN 0.140 nan 8.380 nan 0.000 0.462 243 L N 1.383 122.644 121.223 0.063 0.000 2.330 243 L HA 0.486 4.856 4.340 0.050 0.000 0.271 243 L C -2.090 174.803 176.870 0.038 0.000 1.013 243 L CA -2.027 52.845 54.840 0.053 0.000 0.816 243 L CB 1.374 43.455 42.059 0.037 0.000 1.287 243 L HN -0.175 nan 8.230 nan 0.000 0.435 244 P HA 0.089 nan 4.420 nan 0.000 0.271 244 P C -0.168 177.141 177.300 0.015 0.000 1.220 244 P CA -0.379 62.737 63.100 0.026 0.000 0.768 244 P CB 0.924 32.641 31.700 0.028 0.000 0.848 245 K N 2.552 122.961 120.400 0.015 0.000 2.152 245 K HA -0.170 4.180 4.320 0.050 0.000 0.206 245 K C 1.584 178.188 176.600 0.006 0.000 1.048 245 K CA 1.346 57.638 56.287 0.009 0.000 0.933 245 K CB -0.165 32.341 32.500 0.011 0.000 0.721 245 K HN 0.489 nan 8.250 nan 0.000 0.447 246 K N 1.969 122.374 120.400 0.008 0.000 2.574 246 K HA -0.104 4.246 4.320 0.050 0.000 0.193 246 K C 0.747 177.346 176.600 -0.002 0.000 1.035 246 K CA 0.229 56.520 56.287 0.007 0.000 0.982 246 K CB 0.140 32.647 32.500 0.012 0.000 0.795 246 K HN 0.160 nan 8.250 nan 0.000 0.491 247 R N 0.253 120.748 120.500 -0.009 0.000 2.652 247 R HA 0.071 4.440 4.340 0.050 0.000 0.271 247 R C -0.349 175.934 176.300 -0.028 0.000 1.129 247 R CA -0.687 55.399 56.100 -0.024 0.000 1.200 247 R CB 0.264 30.546 30.300 -0.031 0.000 1.146 247 R HN -0.002 nan 8.270 nan 0.000 0.581 248 Q N 0.623 120.399 119.800 -0.041 0.000 2.241 248 Q HA 0.222 4.592 4.340 0.050 0.000 0.254 248 Q C -1.265 174.706 176.000 -0.047 0.000 0.917 248 Q CA -0.433 55.346 55.803 -0.041 0.000 0.919 248 Q CB 1.721 30.432 28.738 -0.045 0.000 1.237 248 Q HN 0.677 nan 8.270 nan 0.000 0.434 249 T N 4.894 119.421 114.554 -0.045 0.000 2.841 249 T HA 0.470 4.849 4.350 0.050 0.000 0.285 249 T C -0.730 173.936 174.700 -0.056 0.000 0.991 249 T CA -0.571 61.497 62.100 -0.052 0.000 0.966 249 T CB 0.557 69.394 68.868 -0.052 0.000 0.962 249 T HN 0.506 nan 8.240 nan 0.000 0.438 250 L N 3.697 124.895 121.223 -0.041 0.000 2.322 250 L HA 0.640 5.010 4.340 0.050 0.000 0.281 250 L C -0.683 176.158 176.870 -0.048 0.000 1.014 250 L CA -0.942 53.889 54.840 -0.015 0.000 0.815 250 L CB 1.815 43.974 42.059 0.167 0.000 1.247 250 L HN 0.400 nan 8.230 nan 0.000 0.421 251 L N 3.387 124.510 121.223 -0.167 0.000 2.319 251 L HA 0.560 4.930 4.340 0.050 0.000 0.281 251 L C -1.409 175.274 176.870 -0.312 0.000 1.005 251 L CA -0.280 54.461 54.840 -0.166 0.000 0.828 251 L CB 1.374 43.320 42.059 -0.188 0.000 1.227 251 L HN 0.389 nan 8.230 nan 0.000 0.415 252 F N 3.014 122.932 119.950 -0.052 0.000 2.467 252 F HA 0.521 5.084 4.527 0.060 0.000 0.336 252 F C 0.266 176.082 175.800 0.025 0.000 1.123 252 F CA -0.266 57.747 58.000 0.022 0.000 0.964 252 F CB 2.209 41.285 39.000 0.126 0.000 1.136 252 F HN 0.309 nan 8.300 nan 0.000 0.447 253 S N 1.605 117.397 115.700 0.153 0.000 2.541 253 S HA 0.685 5.184 4.470 0.050 0.000 0.280 253 S C 0.470 175.150 174.600 0.134 0.000 1.112 253 S CA -0.116 58.151 58.200 0.111 0.000 0.925 253 S CB 1.592 64.819 63.200 0.045 0.000 1.067 253 S HN 0.768 nan 8.310 nan 0.000 0.479 254 A N 2.798 125.688 122.820 0.117 0.000 1.969 254 A HA 0.234 4.584 4.320 0.050 0.000 0.218 254 A C 1.140 178.780 177.584 0.093 0.000 1.169 254 A CA 1.657 53.759 52.037 0.108 0.000 0.635 254 A CB -0.732 18.323 19.000 0.091 0.000 0.810 254 A HN 1.132 nan 8.150 nan 0.000 0.445 255 T N -3.673 110.926 114.554 0.075 0.000 2.883 255 T HA 0.495 4.875 4.350 0.050 0.000 0.296 255 T C -0.685 174.041 174.700 0.043 0.000 1.117 255 T CA -0.655 61.479 62.100 0.058 0.000 1.006 255 T CB 1.440 70.333 68.868 0.041 0.000 1.191 255 T HN 0.166 nan 8.240 nan 0.000 0.508 256 Q N 1.850 121.664 119.800 0.023 0.000 2.389 256 Q HA 0.445 4.815 4.340 0.050 0.000 0.244 256 Q C -0.470 175.525 176.000 -0.008 0.000 1.056 256 Q CA -0.465 55.336 55.803 -0.004 0.000 0.908 256 Q CB -0.005 28.701 28.738 -0.053 0.000 1.273 256 Q HN 0.879 nan 8.270 nan 0.000 0.471 257 T N 0.084 114.640 114.554 0.003 0.000 2.908 257 T HA 0.302 4.682 4.350 0.050 0.000 0.290 257 T C 0.813 175.515 174.700 0.003 0.000 1.034 257 T CA -0.989 61.112 62.100 0.001 0.000 1.010 257 T CB 1.691 70.564 68.868 0.008 0.000 1.068 257 T HN 0.384 nan 8.240 nan 0.000 0.481 258 K N 1.164 121.562 120.400 -0.003 0.000 2.044 258 K HA -0.143 4.207 4.320 0.050 0.000 0.210 258 K C 2.460 179.065 176.600 0.010 0.000 1.049 258 K CA 2.193 58.480 56.287 -0.000 0.000 0.927 258 K CB -0.798 31.699 32.500 -0.006 0.000 0.713 258 K HN 0.828 nan 8.250 nan 0.000 0.443 259 S N -0.060 115.645 115.700 0.009 0.000 2.402 259 S HA -0.088 4.412 4.470 0.050 0.000 0.229 259 S C 2.147 176.756 174.600 0.015 0.000 1.021 259 S CA 1.234 59.441 58.200 0.012 0.000 0.974 259 S CB -0.401 62.805 63.200 0.010 0.000 0.800 259 S HN 0.094 nan 8.310 nan 0.000 0.484 260 V N 1.859 121.782 119.914 0.015 0.000 2.548 260 V HA -0.061 4.089 4.120 0.050 0.000 0.249 260 V C 2.397 178.497 176.094 0.009 0.000 1.055 260 V CA 1.726 64.030 62.300 0.007 0.000 1.065 260 V CB -0.529 31.297 31.823 0.004 0.000 0.681 260 V HN 0.508 nan 8.190 nan 0.000 0.462 261 K N -0.420 120.004 120.400 0.041 0.000 2.097 261 K HA -0.152 4.198 4.320 0.050 0.000 0.205 261 K C 1.808 178.456 176.600 0.080 0.000 1.050 261 K CA 1.643 57.990 56.287 0.100 0.000 0.938 261 K CB -0.317 32.259 32.500 0.127 0.000 0.718 261 K HN 0.456 nan 8.250 nan 0.000 0.442 262 D N 1.438 121.865 120.400 0.044 0.000 2.092 262 D HA -0.189 4.481 4.640 0.050 0.000 0.193 262 D C 1.834 178.148 176.300 0.025 0.000 0.994 262 D CA 0.864 54.883 54.000 0.032 0.000 0.828 262 D CB -0.429 40.383 40.800 0.020 0.000 0.963 262 D HN -0.008 nan 8.370 nan 0.000 0.450 263 L N 1.020 122.252 121.223 0.014 0.000 2.081 263 L HA -0.161 4.209 4.340 0.050 0.000 0.212 263 L C 1.945 178.807 176.870 -0.012 0.000 1.080 263 L CA 1.865 56.706 54.840 0.001 0.000 0.754 263 L CB -0.769 41.287 42.059 -0.005 0.000 0.893 263 L HN 0.018 nan 8.230 nan 0.000 0.433 264 A N -1.101 121.706 122.820 -0.021 0.000 2.259 264 A HA -0.137 4.213 4.320 0.050 0.000 0.212 264 A C 2.234 179.819 177.584 0.001 0.000 1.178 264 A CA 1.344 53.348 52.037 -0.054 0.000 0.734 264 A CB -0.585 18.340 19.000 -0.125 0.000 0.774 264 A HN 0.593 nan 8.150 nan 0.000 0.481 265 R N -1.724 118.789 120.500 0.022 0.000 2.316 265 R HA 0.216 4.586 4.340 0.050 0.000 0.201 265 R C 0.926 177.235 176.300 0.016 0.000 0.888 265 R CA -0.152 55.966 56.100 0.030 0.000 1.041 265 R CB 0.034 30.360 30.300 0.042 0.000 1.115 265 R HN 0.327 nan 8.270 nan 0.000 0.559 266 L N 0.617 121.845 121.223 0.009 0.000 2.270 266 L HA 0.044 4.414 4.340 0.050 0.000 0.210 266 L C 1.953 178.822 176.870 -0.001 0.000 1.104 266 L CA 1.753 56.597 54.840 0.006 0.000 0.804 266 L CB -0.363 41.701 42.059 0.007 0.000 0.937 266 L HN 0.122 nan 8.230 nan 0.000 0.450 267 S N -2.749 112.945 115.700 -0.010 0.000 2.559 267 S HA 0.272 4.772 4.470 0.050 0.000 0.226 267 S C 0.311 174.895 174.600 -0.026 0.000 1.030 267 S CA -0.322 57.866 58.200 -0.020 0.000 0.956 267 S CB 0.617 63.798 63.200 -0.031 0.000 0.900 267 S HN 0.038 nan 8.310 nan 0.000 0.510 268 L N 2.018 123.227 121.223 -0.024 0.000 2.381 268 L HA 0.542 4.911 4.340 0.050 0.000 0.268 268 L C -0.695 176.171 176.870 -0.008 0.000 0.997 268 L CA -0.551 54.271 54.840 -0.031 0.000 0.818 268 L CB 2.044 44.065 42.059 -0.064 0.000 1.310 268 L HN 0.030 nan 8.230 nan 0.000 0.416 269 K N 3.302 123.698 120.400 -0.008 0.000 2.253 269 K HA 0.343 4.693 4.320 0.050 0.000 0.277 269 K C -0.432 176.177 176.600 0.015 0.000 1.053 269 K CA -0.670 55.621 56.287 0.006 0.000 0.892 269 K CB 0.480 32.981 32.500 0.003 0.000 1.102 269 K HN 0.489 nan 8.250 nan 0.000 0.469 270 N N 2.547 121.266 118.700 0.031 0.000 2.678 270 N HA -0.133 4.637 4.740 0.050 0.000 0.268 270 N C -2.399 173.146 175.510 0.058 0.000 1.010 270 N CA 0.486 53.565 53.050 0.048 0.000 0.784 270 N CB -1.207 37.302 38.487 0.037 0.000 0.905 270 N HN 0.542 nan 8.380 nan 0.000 0.552 271 P HA 0.147 nan 4.420 nan 0.000 0.272 271 P C 0.024 177.396 177.300 0.120 0.000 1.223 271 P CA 0.044 63.167 63.100 0.038 0.000 0.784 271 P CB 0.802 32.469 31.700 -0.055 0.000 0.923 272 E N 1.573 121.801 120.200 0.046 0.000 2.052 272 E HA 0.201 4.581 4.350 0.050 0.000 0.283 272 E C -0.999 175.644 176.600 0.071 0.000 1.071 272 E CA -0.260 56.184 56.400 0.074 0.000 0.851 272 E CB -0.520 29.184 29.700 0.005 0.000 1.066 272 E HN 0.261 nan 8.360 nan 0.000 0.396 273 Y N 2.366 122.694 120.300 0.047 0.000 2.304 273 Y HA 0.451 5.005 4.550 0.005 0.000 0.328 273 Y C -0.051 175.903 175.900 0.090 0.000 1.123 273 Y CA -0.636 57.538 58.100 0.122 0.000 1.218 273 Y CB 1.204 39.834 38.460 0.283 0.000 1.207 273 Y HN 0.145 nan 8.280 nan 0.000 0.495 274 V N 3.199 123.241 119.914 0.213 0.000 2.612 274 V HA 0.288 4.438 4.120 0.050 0.000 0.301 274 V C -1.330 174.875 176.094 0.184 0.000 1.059 274 V CA -1.080 61.233 62.300 0.022 0.000 0.886 274 V CB 1.010 32.798 31.823 -0.059 0.000 1.007 274 V HN 0.797 nan 8.190 nan 0.000 0.426 275 W N 4.822 126.132 121.300 0.017 0.000 2.844 275 W HA 0.915 5.596 4.660 0.036 0.000 0.340 275 W C -0.975 175.506 176.519 -0.063 0.000 1.093 275 W CA -1.413 55.940 57.345 0.014 0.000 1.212 275 W CB 1.619 31.121 29.460 0.071 0.000 1.422 275 W HN 0.556 nan 8.180 nan 0.000 0.515 276 V N 1.134 121.128 119.914 0.133 0.000 2.709 276 V HA 0.850 5.000 4.120 0.050 0.000 0.308 276 V C -1.129 174.997 176.094 0.053 0.000 1.062 276 V CA -0.769 61.502 62.300 -0.048 0.000 0.901 276 V CB 1.093 32.902 31.823 -0.024 0.000 1.003 276 V HN 1.038 nan 8.190 nan 0.000 0.425 277 H N 1.614 120.765 119.070 0.136 0.000 2.985 277 H HA 0.845 5.430 4.556 0.048 0.000 0.360 277 H C -0.284 175.089 175.328 0.076 0.000 1.221 277 H CA -0.195 55.921 56.048 0.114 0.000 1.121 277 H CB 0.944 30.785 29.762 0.132 0.000 1.854 277 H HN 1.099 nan 8.280 nan 0.000 0.551 278 E N 0.000 120.341 120.200 0.235 0.000 2.725 278 E HA 0.000 4.380 4.350 0.050 0.000 0.291 278 E CA 0.000 56.485 56.400 0.141 0.000 0.976 278 E CB 0.000 29.784 29.700 0.140 0.000 0.812 278 E HN 0.000 nan 8.360 nan 0.000 0.440