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 3ep7_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFXXXX DATA SEQUENCE XXXXXDQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFQTN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNX XXXXXXXXXX XQKIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAKK 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.496 174.600 -0.173 0.000 1.055 69 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 69 S CB 0.000 63.284 63.200 0.140 0.000 0.593 70 M N 2.434 121.825 119.600 -0.349 0.000 2.277 70 M HA 0.641 5.121 4.480 -0.001 0.000 0.282 70 M C -2.370 173.584 176.300 -0.577 0.000 1.074 70 M CA -0.357 54.716 55.300 -0.378 0.000 0.954 70 M CB 1.038 33.475 32.600 -0.273 0.000 1.672 70 M HN 0.630 nan 8.290 nan 0.000 0.471 71 F N 3.975 123.692 119.950 -0.388 0.000 2.507 71 F HA 0.698 5.224 4.527 -0.001 0.000 0.325 71 F C -0.625 175.015 175.800 -0.266 0.000 1.116 71 F CA -0.694 57.120 58.000 -0.309 0.000 0.930 71 F CB 2.172 40.921 39.000 -0.419 0.000 1.146 71 F HN 0.210 nan 8.300 nan 0.000 0.447 72 V N 2.868 122.808 119.914 0.043 0.000 2.444 72 V HA 0.601 4.720 4.120 -0.001 0.000 0.294 72 V C -0.348 175.829 176.094 0.138 0.000 1.022 72 V CA -0.640 61.732 62.300 0.120 0.000 0.850 72 V CB 1.349 33.262 31.823 0.150 0.000 0.992 72 V HN 0.855 nan 8.190 nan 0.000 0.426 73 S N 3.681 119.476 115.700 0.158 0.000 2.795 73 S HA 0.600 5.070 4.470 -0.001 0.000 0.308 73 S C 0.914 175.621 174.600 0.178 0.000 1.098 73 S CA -0.484 57.805 58.200 0.149 0.000 0.934 73 S CB 1.731 65.010 63.200 0.132 0.000 1.300 73 S HN 0.459 nan 8.310 nan 0.000 0.566 74 K N 0.691 121.192 120.400 0.168 0.000 2.001 74 K HA 0.006 4.326 4.320 -0.001 0.000 0.214 74 K C 1.750 178.525 176.600 0.292 0.000 1.050 74 K CA 1.871 58.284 56.287 0.209 0.000 0.934 74 K CB -0.220 32.383 32.500 0.172 0.000 0.718 74 K HN 0.665 nan 8.250 nan 0.000 0.443 75 R N -1.164 119.439 120.500 0.171 0.000 2.509 75 R HA 0.225 4.565 4.340 -0.001 0.000 0.297 75 R C 0.056 176.361 176.300 0.008 0.000 0.951 75 R CA -0.293 55.806 56.100 -0.003 0.000 1.103 75 R CB 0.895 31.119 30.300 -0.127 0.000 1.283 75 R HN -0.042 nan 8.270 nan 0.000 0.534 76 R N 0.908 121.475 120.500 0.112 0.000 2.460 76 R HA 0.313 4.652 4.340 -0.001 0.000 0.303 76 R C -1.629 174.800 176.300 0.215 0.000 0.968 76 R CA -0.435 55.748 56.100 0.138 0.000 0.889 76 R CB 1.057 31.424 30.300 0.110 0.000 1.123 76 R HN -0.123 nan 8.270 nan 0.000 0.455 77 F N 5.748 125.739 119.950 0.068 0.000 2.518 77 F HA 0.530 5.057 4.527 -0.000 0.000 0.323 77 F C -1.278 174.559 175.800 0.061 0.000 1.129 77 F CA -0.691 57.355 58.000 0.077 0.000 0.920 77 F CB 1.056 40.112 39.000 0.094 0.000 1.160 77 F HN 0.338 nan 8.300 nan 0.000 0.440 78 I N 7.249 127.498 120.570 -0.536 0.000 2.465 78 I HA 0.470 4.640 4.170 -0.001 0.000 0.291 78 I C -1.655 174.115 176.117 -0.578 0.000 1.014 78 I CA -1.091 59.984 61.300 -0.375 0.000 1.093 78 I CB 2.076 39.937 38.000 -0.231 0.000 1.267 78 I HN 0.495 nan 8.210 nan 0.000 0.431 79 L N 8.279 129.315 121.223 -0.312 0.000 2.528 79 L HA 0.486 4.825 4.340 -0.001 0.000 0.267 79 L C -1.238 175.619 176.870 -0.020 0.000 0.961 79 L CA -0.303 54.423 54.840 -0.192 0.000 0.866 79 L CB 1.383 43.411 42.059 -0.051 0.000 1.248 79 L HN 0.585 nan 8.230 nan 0.000 0.404 80 K N 2.372 122.753 120.400 -0.032 0.000 2.397 80 K HA 0.911 5.231 4.320 -0.001 0.000 0.253 80 K C -1.094 175.461 176.600 -0.074 0.000 0.932 80 K CA -0.486 55.791 56.287 -0.017 0.000 0.795 80 K CB 2.159 34.660 32.500 0.003 0.000 1.159 80 K HN 0.570 nan 8.250 nan 0.000 0.424 81 T N -1.121 113.401 114.554 -0.053 0.000 2.896 81 T HA 0.687 5.037 4.350 -0.001 0.000 0.297 81 T C 0.292 174.949 174.700 -0.072 0.000 1.108 81 T CA -0.705 61.344 62.100 -0.085 0.000 1.004 81 T CB 0.977 69.815 68.868 -0.051 0.000 1.159 81 T HN 1.020 nan 8.240 nan 0.000 0.499 82 C N -0.379 118.864 119.300 -0.096 0.000 3.455 82 C HA 1.055 5.514 4.460 -0.001 0.000 0.357 82 C C 1.638 176.558 174.990 -0.118 0.000 3.109 82 C CA 0.180 59.152 59.018 -0.078 0.000 1.483 82 C CB 0.492 28.199 27.740 -0.054 0.000 3.542 82 C HN 2.074 nan 8.230 nan 0.000 0.511 83 G N 1.026 109.742 108.800 -0.140 0.000 2.583 83 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.292 83 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.292 83 G C 0.567 175.346 174.900 -0.201 0.000 1.203 83 G CA 1.893 46.892 45.100 -0.169 0.000 0.987 83 G HN 2.246 nan 8.290 nan 0.000 0.554 84 T N -0.993 113.468 114.554 -0.154 0.000 3.134 84 T HA 0.471 4.821 4.350 -0.001 0.000 0.260 84 T C 1.128 175.769 174.700 -0.099 0.000 1.027 84 T CA 1.205 63.220 62.100 -0.141 0.000 0.913 84 T CB -0.417 68.395 68.868 -0.094 0.000 1.046 84 T HN 1.744 nan 8.240 nan 0.000 0.553 85 T N 1.720 116.215 114.554 -0.097 0.000 2.939 85 T HA 0.278 4.628 4.350 -0.001 0.000 0.319 85 T C 0.258 174.924 174.700 -0.056 0.000 1.082 85 T CA -0.397 61.666 62.100 -0.063 0.000 1.133 85 T CB 0.174 69.005 68.868 -0.061 0.000 1.019 85 T HN 0.359 nan 8.240 nan 0.000 0.548 86 L N 3.891 125.120 121.223 0.011 0.000 2.494 86 L HA 0.316 4.655 4.340 -0.001 0.000 0.251 86 L C 1.723 178.664 176.870 0.118 0.000 1.119 86 L CA -0.503 54.399 54.840 0.104 0.000 1.026 86 L CB 0.188 42.278 42.059 0.052 0.000 1.370 86 L HN 0.733 nan 8.230 nan 0.000 0.426 87 L N 1.287 122.575 121.223 0.109 0.000 2.081 87 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 87 L C 2.005 178.965 176.870 0.150 0.000 1.080 87 L CA 1.784 56.698 54.840 0.124 0.000 0.754 87 L CB 0.132 42.248 42.059 0.095 0.000 0.893 87 L HN 0.603 nan 8.230 nan 0.000 0.433 88 L N -0.673 120.623 121.223 0.121 0.000 2.313 88 L HA -0.127 4.212 4.340 -0.001 0.000 0.214 88 L C 2.436 179.285 176.870 -0.035 0.000 1.119 88 L CA 0.586 55.358 54.840 -0.113 0.000 0.809 88 L CB -0.339 41.368 42.059 -0.586 0.000 0.933 88 L HN 0.160 nan 8.230 nan 0.000 0.449 89 K N 0.404 120.764 120.400 -0.067 0.000 2.281 89 K HA -0.156 4.164 4.320 -0.001 0.000 0.203 89 K C 2.099 178.762 176.600 0.106 0.000 1.046 89 K CA 1.117 57.443 56.287 0.066 0.000 0.938 89 K CB -0.195 32.326 32.500 0.035 0.000 0.737 89 K HN 0.312 nan 8.250 nan 0.000 0.458 90 A N 1.107 123.991 122.820 0.107 0.000 2.070 90 A HA -0.140 4.180 4.320 -0.001 0.000 0.220 90 A C 1.954 179.598 177.584 0.101 0.000 1.159 90 A CA 0.999 53.103 52.037 0.112 0.000 0.656 90 A CB -0.226 18.865 19.000 0.152 0.000 0.800 90 A HN 0.218 nan 8.150 nan 0.000 0.453 91 L N -0.613 120.693 121.223 0.139 0.000 2.084 91 L HA 0.031 4.371 4.340 -0.001 0.000 0.202 91 L C 2.353 179.270 176.870 0.077 0.000 1.074 91 L CA 1.678 56.611 54.840 0.154 0.000 0.757 91 L CB -0.862 41.346 42.059 0.249 0.000 0.918 91 L HN 0.105 nan 8.230 nan 0.000 0.444 92 V N 1.112 121.052 119.914 0.043 0.000 2.252 92 V HA -0.227 3.893 4.120 -0.001 0.000 0.249 92 V C -0.054 176.041 176.094 0.002 0.000 1.056 92 V CA 2.528 64.818 62.300 -0.016 0.000 1.022 92 V CB -1.862 29.935 31.823 -0.044 0.000 0.641 92 V HN 0.338 nan 8.190 nan 0.000 0.445 93 P HA -0.141 nan 4.420 nan 0.000 0.216 93 P C 1.869 179.168 177.300 -0.001 0.000 1.150 93 P CA 1.106 64.215 63.100 0.016 0.000 0.837 93 P CB -0.066 31.651 31.700 0.027 0.000 0.786 94 L N -0.801 120.403 121.223 -0.032 0.000 2.017 94 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 94 L C 2.079 178.918 176.870 -0.053 0.000 1.073 94 L CA 1.839 56.604 54.840 -0.125 0.000 0.745 94 L CB -1.340 40.568 42.059 -0.252 0.000 0.894 94 L HN -0.124 nan 8.230 nan 0.000 0.432 95 L N -0.737 120.490 121.223 0.007 0.000 2.131 95 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 95 L C 2.562 179.463 176.870 0.051 0.000 1.092 95 L CA 1.144 56.015 54.840 0.053 0.000 0.759 95 L CB -0.577 41.515 42.059 0.055 0.000 0.903 95 L HN 0.252 nan 8.230 nan 0.000 0.435 96 K N 0.647 121.066 120.400 0.032 0.000 2.025 96 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 96 K C 2.004 178.644 176.600 0.067 0.000 1.049 96 K CA 1.295 57.603 56.287 0.035 0.000 0.933 96 K CB -0.218 32.297 32.500 0.025 0.000 0.714 96 K HN 0.134 nan 8.250 nan 0.000 0.438 97 L N -0.281 120.995 121.223 0.088 0.000 2.056 97 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 97 L C 2.370 179.353 176.870 0.187 0.000 1.078 97 L CA 1.200 56.147 54.840 0.179 0.000 0.749 97 L CB -0.583 41.544 42.059 0.114 0.000 0.901 97 L HN 0.216 nan 8.230 nan 0.000 0.433 98 A N 0.056 122.955 122.820 0.132 0.000 1.933 98 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 98 A C 2.454 180.133 177.584 0.158 0.000 1.175 98 A CA 1.790 53.946 52.037 0.198 0.000 0.628 98 A CB -0.537 18.612 19.000 0.248 0.000 0.814 98 A HN 0.360 nan 8.150 nan 0.000 0.444 99 R N -0.394 120.176 120.500 0.116 0.000 2.055 99 R HA -0.126 4.213 4.340 -0.001 0.000 0.228 99 R C 1.517 177.816 176.300 -0.002 0.000 1.143 99 R CA 1.679 57.818 56.100 0.065 0.000 0.945 99 R CB -0.379 29.952 30.300 0.051 0.000 0.841 99 R HN 0.440 nan 8.270 nan 0.000 0.429 100 D N -0.346 120.044 120.400 -0.018 0.000 2.092 100 D HA -0.190 4.450 4.640 -0.001 0.000 0.193 100 D C 1.865 178.026 176.300 -0.232 0.000 0.994 100 D CA 1.621 55.535 54.000 -0.144 0.000 0.828 100 D CB -0.418 40.251 40.800 -0.218 0.000 0.963 100 D HN 0.347 nan 8.370 nan 0.000 0.450 101 Y N 0.582 120.853 120.300 -0.047 0.000 2.301 101 Y HA 0.054 4.604 4.550 -0.000 0.000 0.295 101 Y C 2.615 178.441 175.900 -0.123 0.000 1.119 101 Y CA 0.759 58.822 58.100 -0.062 0.000 1.162 101 Y CB 0.163 38.602 38.460 -0.035 0.000 1.046 101 Y HN -0.145 nan 8.280 nan 0.000 0.538 102 S N -1.593 114.084 115.700 -0.039 0.000 2.503 102 S HA 0.206 4.676 4.470 -0.001 0.000 0.215 102 S C 1.637 175.920 174.600 -0.529 0.000 1.003 102 S CA 0.623 58.605 58.200 -0.363 0.000 0.910 102 S CB 0.211 63.053 63.200 -0.595 0.000 0.790 102 S HN 0.641 nan 8.310 nan 0.000 0.514 103 G N 1.429 110.066 108.800 -0.270 0.000 2.143 103 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.248 103 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.248 103 G C -0.012 174.845 174.900 -0.072 0.000 0.991 103 G CA -0.331 44.669 45.100 -0.166 0.000 0.689 103 G HN 0.516 nan 8.290 nan 0.000 0.522 104 F N 1.211 121.192 119.950 0.051 0.000 2.445 104 F HA 0.406 4.933 4.527 -0.001 0.000 0.359 104 F C 1.284 177.113 175.800 0.050 0.000 1.101 104 F CA -0.282 57.751 58.000 0.054 0.000 1.177 104 F CB 1.059 40.099 39.000 0.068 0.000 1.110 104 F HN 0.204 nan 8.300 nan 0.000 0.522 105 D N -0.570 119.978 120.400 0.246 0.000 2.479 105 D HA 0.044 4.684 4.640 -0.001 0.000 0.216 105 D C 0.415 176.791 176.300 0.127 0.000 1.110 105 D CA 0.028 54.117 54.000 0.149 0.000 0.841 105 D CB 0.277 41.137 40.800 0.100 0.000 1.040 105 D HN 0.254 nan 8.370 nan 0.000 0.505 106 S N 0.055 115.827 115.700 0.119 0.000 2.513 106 S HA 0.616 5.086 4.470 -0.001 0.000 0.299 106 S C -0.672 173.944 174.600 0.027 0.000 1.087 106 S CA -0.957 57.282 58.200 0.065 0.000 1.012 106 S CB 1.272 64.483 63.200 0.019 0.000 1.044 106 S HN 0.121 nan 8.310 nan 0.000 0.485 107 I N 3.509 124.098 120.570 0.032 0.000 2.321 107 I HA 0.293 4.462 4.170 -0.001 0.000 0.291 107 I C 1.406 177.414 176.117 -0.183 0.000 0.998 107 I CA -0.432 60.886 61.300 0.029 0.000 1.227 107 I CB 1.715 39.846 38.000 0.218 0.000 1.368 107 I HN 0.905 nan 8.210 nan 0.000 0.466 108 Q N 3.902 123.622 119.800 -0.134 0.000 2.123 108 Q HA 0.060 4.399 4.340 -0.001 0.000 0.196 108 Q C -0.155 175.811 176.000 -0.056 0.000 0.958 108 Q CA 0.901 56.602 55.803 -0.170 0.000 0.841 108 Q CB 0.544 29.245 28.738 -0.062 0.000 0.915 108 Q HN 0.731 nan 8.270 nan 0.000 0.455 109 S N -0.876 114.871 115.700 0.077 0.000 2.537 109 S HA 0.538 5.008 4.470 -0.001 0.000 0.270 109 S C -1.833 172.796 174.600 0.048 0.000 1.142 109 S CA -0.710 57.556 58.200 0.111 0.000 0.870 109 S CB 1.665 64.947 63.200 0.137 0.000 1.112 109 S HN 0.330 nan 8.310 nan 0.000 0.466 110 F N 2.386 122.108 119.950 -0.380 0.000 2.573 110 F HA 0.752 5.279 4.527 -0.000 0.000 0.316 110 F C -2.260 173.153 175.800 -0.646 0.000 1.148 110 F CA -0.685 57.122 58.000 -0.321 0.000 0.940 110 F CB 0.886 39.727 39.000 -0.265 0.000 1.214 110 F HN 0.563 nan 8.300 nan 0.000 0.448 111 F N 6.411 126.068 119.950 -0.488 0.000 2.557 111 F HA 0.390 4.916 4.527 -0.001 0.000 0.316 111 F C -1.568 174.014 175.800 -0.364 0.000 1.141 111 F CA -1.009 56.805 58.000 -0.310 0.000 0.922 111 F CB 1.790 40.645 39.000 -0.241 0.000 1.194 111 F HN 0.419 nan 8.300 nan 0.000 0.443 112 Y N 3.291 123.576 120.300 -0.024 0.000 2.326 112 Y HA 0.659 5.208 4.550 -0.001 0.000 0.329 112 Y C -0.684 175.226 175.900 0.018 0.000 0.973 112 Y CA -0.944 57.164 58.100 0.014 0.000 1.162 112 Y CB 1.450 40.012 38.460 0.170 0.000 1.147 112 Y HN 0.598 nan 8.280 nan 0.000 0.456 113 S N 6.302 121.589 115.700 -0.687 0.000 2.632 113 S HA 0.997 5.467 4.470 -0.001 0.000 0.289 113 S C -1.149 173.093 174.600 -0.596 0.000 1.115 113 S CA -1.005 56.804 58.200 -0.652 0.000 0.889 113 S CB 2.822 65.925 63.200 -0.162 0.000 1.116 113 S HN 1.019 nan 8.310 nan 0.000 0.486 114 R N -0.023 120.192 120.500 -0.475 0.000 3.197 114 R HA 0.404 4.744 4.340 -0.001 0.000 0.261 114 R C -1.709 174.512 176.300 -0.132 0.000 1.015 114 R CA -0.953 55.010 56.100 -0.228 0.000 0.949 114 R CB 0.705 30.789 30.300 -0.361 0.000 1.256 114 R HN 0.742 nan 8.270 nan 0.000 0.514 115 K N 1.464 121.881 120.400 0.027 0.000 2.102 115 K HA 0.149 4.469 4.320 -0.001 0.000 0.244 115 K C -0.392 176.091 176.600 -0.195 0.000 1.021 115 K CA -0.258 56.053 56.287 0.040 0.000 0.913 115 K CB 0.522 33.098 32.500 0.128 0.000 1.062 115 K HN 0.784 nan 8.250 nan 0.000 0.485 116 N N 0.272 118.876 118.700 -0.160 0.000 2.492 116 N HA 0.023 4.763 4.740 -0.001 0.000 0.260 116 N C -0.807 174.647 175.510 -0.093 0.000 1.215 116 N CA -0.266 52.721 53.050 -0.105 0.000 0.923 116 N CB 0.319 38.784 38.487 -0.037 0.000 1.092 116 N HN 0.223 nan 8.380 nan 0.000 0.448 117 F N 0.709 120.695 119.950 0.060 0.000 2.382 117 F HA 0.181 4.707 4.527 -0.001 0.000 0.331 117 F C 1.852 177.644 175.800 -0.012 0.000 1.121 117 F CA -0.892 57.102 58.000 -0.011 0.000 1.183 117 F CB 0.858 39.860 39.000 0.003 0.000 1.207 117 F HN 0.462 nan 8.300 nan 0.000 0.555 118 M N 0.698 120.406 119.600 0.180 0.000 2.193 118 M HA -0.039 4.441 4.480 -0.001 0.000 0.265 118 M C 0.264 176.607 176.300 0.072 0.000 1.071 118 M CA 1.795 57.144 55.300 0.081 0.000 1.140 118 M CB 0.004 32.613 32.600 0.016 0.000 1.369 118 M HN 0.385 nan 8.290 nan 0.000 0.423 119 K N -0.469 119.956 120.400 0.041 0.000 2.920 119 K HA 0.234 4.554 4.320 -0.001 0.000 0.175 119 K C -2.192 174.457 176.600 0.081 0.000 1.099 119 K CA -1.235 55.088 56.287 0.059 0.000 0.939 119 K CB 1.280 33.755 32.500 -0.041 0.000 1.148 119 K HN -0.165 nan 8.250 nan 0.000 0.613 120 P HA -0.173 nan 4.420 nan 0.000 0.218 120 P C 0.826 178.176 177.300 0.084 0.000 1.146 120 P CA 1.244 64.448 63.100 0.173 0.000 0.813 120 P CB 0.362 32.209 31.700 0.244 0.000 0.778 121 S N -1.558 114.194 115.700 0.087 0.000 2.399 121 S HA -0.177 4.293 4.470 -0.001 0.000 0.231 121 S C 1.529 176.092 174.600 -0.062 0.000 1.022 121 S CA 1.215 59.422 58.200 0.012 0.000 0.983 121 S CB -1.031 62.156 63.200 -0.021 0.000 0.803 121 S HN 0.395 nan 8.310 nan 0.000 0.480 122 H N 1.069 120.086 119.070 -0.089 0.000 2.524 122 H HA 0.176 4.731 4.556 -0.000 0.000 0.282 122 H C 0.965 176.212 175.328 -0.136 0.000 1.016 122 H CA 0.567 56.546 56.048 -0.115 0.000 1.270 122 H CB 0.039 29.711 29.762 -0.150 0.000 1.394 122 H HN 0.258 nan 8.280 nan 0.000 0.568 123 Q N 0.344 120.105 119.800 -0.065 0.000 2.417 123 Q HA 0.277 4.617 4.340 -0.001 0.000 0.241 123 Q C 0.759 176.746 176.000 -0.022 0.000 1.008 123 Q CA 0.206 55.946 55.803 -0.104 0.000 0.901 123 Q CB 1.108 29.753 28.738 -0.155 0.000 1.259 123 Q HN 0.436 nan 8.270 nan 0.000 0.489 124 G N -0.146 108.656 108.800 0.004 0.000 2.552 124 G HA2 0.318 4.277 3.960 -0.001 0.000 0.324 124 G HA3 0.318 4.277 3.960 -0.001 0.000 0.324 124 G C -1.349 173.581 174.900 0.051 0.000 1.217 124 G CA -0.574 44.549 45.100 0.037 0.000 0.989 124 G HN 0.516 nan 8.290 nan 0.000 0.490 125 Y N 1.535 121.800 120.300 -0.058 0.000 2.610 125 Y HA 0.299 4.849 4.550 -0.001 0.000 0.332 125 Y C -1.370 174.397 175.900 -0.222 0.000 1.201 125 Y CA -1.165 56.864 58.100 -0.119 0.000 1.465 125 Y CB 1.399 39.809 38.460 -0.084 0.000 1.283 125 Y HN 0.254 nan 8.280 nan 0.000 0.563 126 P HA 0.125 nan 4.420 nan 0.000 0.257 126 P C -0.728 176.041 177.300 -0.885 0.000 1.737 126 P CA 0.358 62.585 63.100 -1.456 0.000 1.130 126 P CB 0.133 30.671 31.700 -1.937 0.000 1.572 127 H N -0.127 118.789 119.070 -0.257 0.000 2.469 127 H HA 0.316 4.872 4.556 -0.000 0.000 0.286 127 H C 1.256 176.630 175.328 0.076 0.000 1.106 127 H CA -0.202 55.826 56.048 -0.034 0.000 1.055 127 H CB 0.406 30.197 29.762 0.048 0.000 1.618 127 H HN 0.176 nan 8.280 nan 0.000 0.559 128 R N 1.136 121.690 120.500 0.090 0.000 2.276 128 R HA -0.023 4.316 4.340 -0.001 0.000 0.203 128 R C -0.236 176.144 176.300 0.133 0.000 1.017 128 R CA 0.590 56.754 56.100 0.107 0.000 1.010 128 R CB 0.195 30.537 30.300 0.070 0.000 0.900 128 R HN 0.466 nan 8.270 nan 0.000 0.469 129 N N -3.597 115.172 118.700 0.114 0.000 3.521 129 N HA -0.086 4.653 4.740 -0.001 0.000 0.228 129 N C -0.314 175.217 175.510 0.035 0.000 1.328 129 N CA -0.699 52.397 53.050 0.076 0.000 0.907 129 N CB -0.203 38.313 38.487 0.049 0.000 1.487 129 N HN -0.281 nan 8.380 nan 0.000 0.503 130 F N 0.757 120.516 119.950 -0.319 0.000 2.161 130 F HA -0.082 4.445 4.527 -0.000 0.000 0.300 130 F C 2.057 177.736 175.800 -0.201 0.000 1.089 130 F CA 1.797 59.550 58.000 -0.411 0.000 1.282 130 F CB -0.309 38.150 39.000 -0.903 0.000 1.010 130 F HN 0.539 nan 8.300 nan 0.000 0.485 131 Q N 0.183 119.884 119.800 -0.164 0.000 2.096 131 Q HA -0.261 4.079 4.340 -0.001 0.000 0.204 131 Q C 2.290 178.187 176.000 -0.171 0.000 0.982 131 Q CA 1.922 57.603 55.803 -0.203 0.000 0.850 131 Q CB -0.661 28.023 28.738 -0.090 0.000 0.901 131 Q HN 0.619 nan 8.270 nan 0.000 0.422 132 E N 0.706 120.841 120.200 -0.107 0.000 2.110 132 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 132 E C 1.609 178.100 176.600 -0.183 0.000 0.988 132 E CA 0.990 57.336 56.400 -0.091 0.000 0.804 132 E CB 0.170 29.834 29.700 -0.059 0.000 0.745 132 E HN 0.403 nan 8.360 nan 0.000 0.458 133 E N 0.180 120.250 120.200 -0.218 0.000 2.106 133 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 133 E C 2.143 178.564 176.600 -0.298 0.000 0.984 133 E CA 1.035 57.267 56.400 -0.279 0.000 0.806 133 E CB -0.024 29.642 29.700 -0.057 0.000 0.750 133 E HN 0.382 nan 8.360 nan 0.000 0.458 134 I N 1.240 121.592 120.570 -0.363 0.000 2.252 134 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 134 I C 2.111 178.124 176.117 -0.172 0.000 1.102 134 I CA 1.221 62.325 61.300 -0.326 0.000 1.385 134 I CB -0.210 37.539 38.000 -0.417 0.000 1.064 134 I HN 0.079 nan 8.210 nan 0.000 0.414 135 E N 0.425 120.543 120.200 -0.137 0.000 2.106 135 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 135 E C 2.046 178.611 176.600 -0.058 0.000 0.984 135 E CA 1.254 57.610 56.400 -0.072 0.000 0.806 135 E CB -0.172 29.509 29.700 -0.032 0.000 0.750 135 E HN 0.435 nan 8.360 nan 0.000 0.458 136 F N 1.133 120.945 119.950 -0.231 0.000 2.146 136 F HA -0.115 4.411 4.527 -0.000 0.000 0.298 136 F C 1.841 177.475 175.800 -0.277 0.000 1.096 136 F CA 1.128 58.977 58.000 -0.251 0.000 1.275 136 F CB 0.090 38.849 39.000 -0.403 0.000 1.008 136 F HN -0.090 nan 8.300 nan 0.000 0.480 137 L N 0.031 121.158 121.223 -0.159 0.000 2.179 137 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 137 L C 1.890 178.658 176.870 -0.171 0.000 1.096 137 L CA 0.676 55.341 54.840 -0.293 0.000 0.779 137 L CB -0.667 40.925 42.059 -0.779 0.000 0.922 137 L HN 0.102 nan 8.230 nan 0.000 0.443 138 N N 0.338 118.980 118.700 -0.097 0.000 2.381 138 N HA -0.090 4.650 4.740 -0.001 0.000 0.182 138 N C 1.735 177.172 175.510 -0.123 0.000 1.025 138 N CA 1.174 54.213 53.050 -0.019 0.000 0.888 138 N CB -0.091 38.388 38.487 -0.013 0.000 0.965 138 N HN 0.258 nan 8.380 nan 0.000 0.438 139 A N -0.069 122.617 122.820 -0.223 0.000 2.168 139 A HA 0.083 4.403 4.320 -0.001 0.000 0.215 139 A C 2.013 179.390 177.584 -0.346 0.000 1.152 139 A CA 0.587 52.463 52.037 -0.269 0.000 0.716 139 A CB -0.191 18.615 19.000 -0.322 0.000 0.794 139 A HN 0.207 nan 8.150 nan 0.000 0.465 140 I N -2.827 117.476 120.570 -0.446 0.000 3.194 140 I HA 0.185 4.355 4.170 -0.001 0.000 0.271 140 I C -0.207 175.498 176.117 -0.687 0.000 1.150 140 I CA 0.262 61.167 61.300 -0.658 0.000 1.440 140 I CB 0.236 37.659 38.000 -0.961 0.000 1.276 140 I HN 0.159 nan 8.210 nan 0.000 0.457 141 F N 2.078 121.916 119.950 -0.186 0.000 2.469 141 F HA 0.364 4.891 4.527 -0.001 0.000 0.332 141 F C -1.684 174.044 175.800 -0.119 0.000 1.103 141 F CA -1.867 56.039 58.000 -0.157 0.000 0.979 141 F CB 1.077 39.962 39.000 -0.190 0.000 1.137 141 F HN -0.200 nan 8.300 nan 0.000 0.463 142 P HA -0.007 nan 4.420 nan 0.000 0.251 142 P C -0.165 177.112 177.300 -0.038 0.000 1.223 142 P CA 0.636 63.736 63.100 0.000 0.000 0.796 142 P CB 0.265 31.958 31.700 -0.011 0.000 1.068 143 N N -0.143 118.513 118.700 -0.074 0.000 2.480 143 N HA 0.157 4.897 4.740 -0.001 0.000 0.281 143 N C 0.422 175.756 175.510 -0.293 0.000 1.381 143 N CA -0.492 52.446 53.050 -0.187 0.000 0.903 143 N CB -0.292 38.035 38.487 -0.267 0.000 1.274 143 N HN -0.160 nan 8.380 nan 0.000 0.505 144 G N -0.272 108.381 108.800 -0.245 0.000 2.467 144 G HA2 0.577 4.537 3.960 -0.001 0.000 0.257 144 G HA3 0.577 4.537 3.960 -0.001 0.000 0.257 144 G C -0.813 173.725 174.900 -0.602 0.000 1.227 144 G CA -0.436 44.331 45.100 -0.556 0.000 0.835 144 G HN 0.467 nan 8.290 nan 0.000 0.556 145 A N 0.776 123.109 122.820 -0.813 0.000 2.385 145 A HA 0.791 5.111 4.320 -0.001 0.000 0.290 145 A C 0.045 177.237 177.584 -0.653 0.000 1.094 145 A CA -0.093 51.602 52.037 -0.571 0.000 0.729 145 A CB 1.200 20.031 19.000 -0.282 0.000 1.194 145 A HN 1.700 nan 8.150 nan 0.000 0.442 146 A N 2.063 124.535 122.820 -0.580 0.000 2.312 146 A HA 0.876 5.196 4.320 -0.001 0.000 0.326 146 A C -1.035 176.316 177.584 -0.387 0.000 1.172 146 A CA -0.262 51.629 52.037 -0.244 0.000 0.821 146 A CB 0.436 19.345 19.000 -0.152 0.000 1.166 146 A HN 0.843 nan 8.150 nan 0.000 0.493 147 Y N -0.709 119.735 120.300 0.239 0.000 2.615 147 Y HA 0.608 5.158 4.550 -0.001 0.000 0.341 147 Y C -0.171 175.793 175.900 0.108 0.000 1.089 147 Y CA -0.828 57.375 58.100 0.172 0.000 1.049 147 Y CB 2.125 40.677 38.460 0.154 0.000 1.296 147 Y HN 0.818 nan 8.280 nan 0.000 0.470 148 C N 3.531 122.959 119.300 0.214 0.000 2.432 148 C HA 0.716 5.175 4.460 -0.001 0.000 0.334 148 C C -1.138 173.785 174.990 -0.111 0.000 1.155 148 C CA -0.744 58.248 59.018 -0.044 0.000 1.335 148 C CB -0.750 27.008 27.740 0.030 0.000 1.964 148 C HN 0.801 nan 8.230 nan 0.000 0.444 149 M N 5.502 124.945 119.600 -0.262 0.000 2.264 149 M HA 0.607 5.087 4.480 -0.001 0.000 0.352 149 M C 0.795 176.603 176.300 -0.821 0.000 1.173 149 M CA 0.992 56.046 55.300 -0.410 0.000 1.075 149 M CB 1.476 33.921 32.600 -0.259 0.000 1.621 149 M HN 1.186 nan 8.290 nan 0.000 0.457 150 G N 2.397 110.836 108.800 -0.600 0.000 2.660 150 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.247 150 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.247 150 G C -0.970 173.827 174.900 -0.173 0.000 1.328 150 G CA -1.006 43.866 45.100 -0.380 0.000 0.884 150 G HN 0.725 nan 8.290 nan 0.000 0.531 151 R N 0.241 120.702 120.500 -0.065 0.000 2.296 151 R HA 0.353 4.693 4.340 -0.001 0.000 0.323 151 R C 1.931 178.193 176.300 -0.063 0.000 1.067 151 R CA -0.025 56.051 56.100 -0.040 0.000 0.946 151 R CB 0.332 30.632 30.300 0.001 0.000 0.991 151 R HN 0.557 nan 8.270 nan 0.000 0.448 152 M N 2.008 121.579 119.600 -0.048 0.000 2.213 152 M HA -0.173 4.306 4.480 -0.001 0.000 0.263 152 M C 1.239 177.548 176.300 0.016 0.000 1.062 152 M CA 1.430 56.716 55.300 -0.022 0.000 1.105 152 M CB -0.200 32.419 32.600 0.032 0.000 1.385 152 M HN 0.528 nan 8.290 nan 0.000 0.417 153 N N -0.653 118.058 118.700 0.019 0.000 2.370 153 N HA 0.072 4.811 4.740 -0.001 0.000 0.198 153 N C 0.147 175.677 175.510 0.033 0.000 1.156 153 N CA 0.156 53.226 53.050 0.033 0.000 0.839 153 N CB 0.496 39.002 38.487 0.032 0.000 0.989 153 N HN 0.145 nan 8.380 nan 0.000 0.468 154 S N -0.459 115.255 115.700 0.022 0.000 3.407 154 S HA 0.163 4.633 4.470 -0.001 0.000 0.315 154 S C -1.840 172.773 174.600 0.021 0.000 1.211 154 S CA -0.708 57.511 58.200 0.031 0.000 1.148 154 S CB -0.129 63.091 63.200 0.034 0.000 1.511 154 S HN 0.131 nan 8.310 nan 0.000 0.604 155 D N 1.433 121.861 120.400 0.047 0.000 2.363 155 D HA 0.401 5.041 4.640 -0.001 0.000 0.263 155 D C -0.022 176.314 176.300 0.060 0.000 1.258 155 D CA 0.463 54.505 54.000 0.070 0.000 0.907 155 D CB -0.121 40.748 40.800 0.115 0.000 1.107 155 D HN 0.681 nan 8.370 nan 0.000 0.495 156 C N 1.587 120.850 119.300 -0.061 0.000 3.171 156 C HA 0.768 5.228 4.460 -0.001 0.000 0.308 156 C C -1.437 173.373 174.990 -0.300 0.000 1.334 156 C CA -1.280 57.578 59.018 -0.266 0.000 1.473 156 C CB 0.509 27.982 27.740 -0.445 0.000 1.866 156 C HN 0.710 nan 8.230 nan 0.000 0.465 157 W N 1.611 122.496 121.300 -0.691 0.000 2.538 157 W HA 0.675 5.335 4.660 -0.001 0.000 0.322 157 W C -1.642 174.493 176.519 -0.641 0.000 1.028 157 W CA -1.118 55.912 57.345 -0.525 0.000 1.228 157 W CB 0.874 30.188 29.460 -0.243 0.000 1.356 157 W HN 0.781 nan 8.180 nan 0.000 0.452 158 Y N 6.645 126.437 120.300 -0.847 0.000 2.320 158 Y HA 0.565 5.115 4.550 -0.001 0.000 0.334 158 Y C -0.208 174.918 175.900 -1.290 0.000 1.055 158 Y CA -1.055 56.333 58.100 -1.187 0.000 1.143 158 Y CB 1.450 38.936 38.460 -1.623 0.000 1.193 158 Y HN 0.264 nan 8.280 nan 0.000 0.477 159 L N 4.720 125.530 121.223 -0.688 0.000 2.436 159 L HA 0.512 4.851 4.340 -0.001 0.000 0.268 159 L C -2.124 174.835 176.870 0.149 0.000 0.974 159 L CA -0.972 53.557 54.840 -0.519 0.000 0.826 159 L CB 1.546 43.066 42.059 -0.899 0.000 1.291 159 L HN 0.610 nan 8.230 nan 0.000 0.406 160 Y N 3.384 123.750 120.300 0.110 0.000 2.361 160 Y HA 0.719 5.269 4.550 -0.001 0.000 0.337 160 Y C -0.588 175.399 175.900 0.144 0.000 0.965 160 Y CA -0.131 58.101 58.100 0.220 0.000 1.091 160 Y CB 1.903 40.595 38.460 0.387 0.000 1.182 160 Y HN 0.768 nan 8.280 nan 0.000 0.450 161 T N 5.733 120.186 114.554 -0.167 0.000 2.865 161 T HA 0.569 4.918 4.350 -0.001 0.000 0.294 161 T C -1.565 172.921 174.700 -0.357 0.000 1.119 161 T CA -0.697 61.312 62.100 -0.152 0.000 1.007 161 T CB 0.913 69.632 68.868 -0.248 0.000 1.225 161 T HN 0.605 nan 8.240 nan 0.000 0.515 162 L N 2.426 123.462 121.223 -0.311 0.000 2.325 162 L HA 0.464 4.804 4.340 -0.001 0.000 0.279 162 L C -0.280 176.326 176.870 -0.440 0.000 1.054 162 L CA -0.810 53.698 54.840 -0.552 0.000 0.804 162 L CB 1.287 42.834 42.059 -0.853 0.000 1.200 162 L HN 0.627 nan 8.230 nan 0.000 0.436 163 D N 2.524 122.641 120.400 -0.471 0.000 2.456 163 D HA 0.311 4.951 4.640 -0.001 0.000 0.219 163 D C -0.654 175.479 176.300 -0.279 0.000 1.126 163 D CA -0.020 53.831 54.000 -0.247 0.000 0.890 163 D CB 0.294 41.007 40.800 -0.145 0.000 1.025 163 D HN 0.034 nan 8.370 nan 0.000 0.511 175 Q N -0.011 119.717 119.800 -0.120 0.000 2.903 175 Q HA 0.497 4.837 4.340 -0.001 0.000 0.277 175 Q C -1.839 174.124 176.000 -0.062 0.000 0.933 175 Q CA -0.693 54.990 55.803 -0.199 0.000 0.822 175 Q CB 0.984 29.616 28.738 -0.177 0.000 1.693 175 Q HN 0.573 nan 8.270 nan 0.000 0.447 176 T N 1.752 116.257 114.554 -0.082 0.000 3.032 176 T HA 0.570 4.920 4.350 -0.001 0.000 0.312 176 T C -1.463 173.122 174.700 -0.191 0.000 1.078 176 T CA -0.566 61.497 62.100 -0.062 0.000 1.028 176 T CB 1.307 70.232 68.868 0.094 0.000 1.091 176 T HN 0.544 nan 8.240 nan 0.000 0.457 177 L N 3.428 124.515 121.223 -0.226 0.000 2.333 177 L HA 0.660 4.999 4.340 -0.001 0.000 0.280 177 L C -0.666 176.162 176.870 -0.070 0.000 1.004 177 L CA -0.270 54.431 54.840 -0.232 0.000 0.820 177 L CB 1.269 43.118 42.059 -0.351 0.000 1.247 177 L HN 0.651 nan 8.230 nan 0.000 0.416 178 E N 5.849 126.007 120.200 -0.070 0.000 2.207 178 E HA 0.648 4.998 4.350 -0.001 0.000 0.270 178 E C -1.119 175.482 176.600 0.001 0.000 0.927 178 E CA -0.588 55.815 56.400 0.004 0.000 0.799 178 E CB 2.507 32.195 29.700 -0.020 0.000 1.172 178 E HN 0.499 nan 8.360 nan 0.000 0.404 179 I N 2.958 123.572 120.570 0.074 0.000 2.503 179 I HA 0.213 4.383 4.170 -0.001 0.000 0.282 179 I C -1.080 175.025 176.117 -0.020 0.000 1.059 179 I CA -0.539 60.761 61.300 -0.000 0.000 1.081 179 I CB 0.817 38.748 38.000 -0.115 0.000 1.210 179 I HN 0.304 nan 8.210 nan 0.000 0.450 180 L N 6.512 127.744 121.223 0.014 0.000 2.280 180 L HA 0.641 4.980 4.340 -0.001 0.000 0.287 180 L C -0.465 176.418 176.870 0.022 0.000 1.023 180 L CA -0.401 54.432 54.840 -0.013 0.000 0.819 180 L CB 1.246 43.420 42.059 0.191 0.000 1.212 180 L HN 0.553 nan 8.230 nan 0.000 0.420 181 M N 2.173 121.650 119.600 -0.205 0.000 2.528 181 M HA 0.575 5.055 4.480 -0.001 0.000 0.321 181 M C -0.504 175.799 176.300 0.004 0.000 1.153 181 M CA -0.198 55.070 55.300 -0.053 0.000 0.951 181 M CB 2.542 35.035 32.600 -0.178 0.000 1.705 181 M HN 0.477 nan 8.290 nan 0.000 0.451 182 S N 0.190 115.996 115.700 0.178 0.000 2.661 182 S HA 0.441 4.910 4.470 -0.001 0.000 0.285 182 S C -0.983 173.731 174.600 0.189 0.000 1.138 182 S CA -0.978 57.361 58.200 0.232 0.000 0.855 182 S CB 1.731 65.104 63.200 0.289 0.000 1.136 182 S HN 0.788 nan 8.310 nan 0.000 0.484 183 E N 0.445 120.746 120.200 0.169 0.000 2.230 183 E HA -0.204 4.145 4.350 -0.001 0.000 0.206 183 E C -1.033 175.647 176.600 0.133 0.000 1.309 183 E CA 0.084 56.567 56.400 0.138 0.000 0.697 183 E CB -1.612 28.171 29.700 0.138 0.000 1.146 183 E HN 0.305 nan 8.360 nan 0.000 0.363 184 L N 0.739 122.034 121.223 0.121 0.000 2.436 184 L HA 0.147 4.487 4.340 -0.001 0.000 0.265 184 L C 1.192 178.131 176.870 0.115 0.000 1.168 184 L CA -0.039 54.876 54.840 0.125 0.000 0.815 184 L CB 0.343 42.475 42.059 0.121 0.000 1.109 184 L HN 0.141 nan 8.230 nan 0.000 0.462 185 D N 2.377 122.848 120.400 0.119 0.000 2.487 185 D HA -0.030 4.610 4.640 -0.001 0.000 0.243 185 D C -1.740 174.616 176.300 0.094 0.000 1.154 185 D CA -0.945 53.110 54.000 0.092 0.000 0.876 185 D CB 1.475 42.324 40.800 0.082 0.000 1.161 185 D HN 0.271 nan 8.370 nan 0.000 0.478 186 P HA -0.154 nan 4.420 nan 0.000 0.216 186 P C 0.931 178.261 177.300 0.051 0.000 1.150 186 P CA 1.587 64.720 63.100 0.056 0.000 0.843 186 P CB 0.166 31.880 31.700 0.024 0.000 0.787 187 A N -0.838 122.003 122.820 0.035 0.000 1.898 187 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 187 A C 2.322 179.922 177.584 0.027 0.000 1.181 187 A CA 1.634 53.679 52.037 0.013 0.000 0.620 187 A CB -1.608 17.390 19.000 -0.002 0.000 0.819 187 A HN 0.021 nan 8.150 nan 0.000 0.442 188 V N 0.097 120.052 119.914 0.068 0.000 2.295 188 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 188 V C 2.645 178.882 176.094 0.239 0.000 1.049 188 V CA 1.990 64.360 62.300 0.117 0.000 1.024 188 V CB -0.655 31.272 31.823 0.173 0.000 0.648 188 V HN 0.505 nan 8.190 nan 0.000 0.447 189 M N -0.282 119.484 119.600 0.277 0.000 2.279 189 M HA -0.158 4.322 4.480 -0.001 0.000 0.264 189 M C 1.921 178.452 176.300 0.386 0.000 1.062 189 M CA 1.547 57.080 55.300 0.388 0.000 1.099 189 M CB -1.342 31.427 32.600 0.281 0.000 1.394 189 M HN 0.430 nan 8.290 nan 0.000 0.426 190 D N 0.276 120.797 120.400 0.202 0.000 2.264 190 D HA -0.151 4.489 4.640 -0.001 0.000 0.208 190 D C 1.816 178.160 176.300 0.074 0.000 0.966 190 D CA 0.885 54.959 54.000 0.124 0.000 0.864 190 D CB 0.152 40.940 40.800 -0.020 0.000 0.933 190 D HN 0.423 nan 8.370 nan 0.000 0.499 191 Q N -1.150 118.589 119.800 -0.100 0.000 2.364 191 Q HA -0.084 4.255 4.340 -0.001 0.000 0.209 191 Q C 0.547 176.261 176.000 -0.477 0.000 0.977 191 Q CA 0.715 56.268 55.803 -0.416 0.000 0.885 191 Q CB 0.016 28.257 28.738 -0.829 0.000 0.941 191 Q HN 0.444 nan 8.270 nan 0.000 0.464 192 F N -1.680 118.353 119.950 0.137 0.000 2.647 192 F HA 0.214 4.741 4.527 -0.000 0.000 0.300 192 F C -0.357 175.474 175.800 0.052 0.000 1.106 192 F CA -0.596 57.455 58.000 0.085 0.000 1.313 192 F CB 0.462 39.487 39.000 0.041 0.000 1.007 192 F HN -0.095 nan 8.300 nan 0.000 0.536 193 Y N 0.893 121.279 120.300 0.144 0.000 2.328 193 Y HA 0.399 4.950 4.550 0.000 0.000 0.337 193 Y C 0.628 176.578 175.900 0.083 0.000 1.008 193 Y CA -1.195 56.973 58.100 0.114 0.000 1.129 193 Y CB 0.805 39.307 38.460 0.071 0.000 1.185 193 Y HN -0.069 nan 8.280 nan 0.000 0.476 194 M N 4.202 123.920 119.600 0.197 0.000 2.250 194 M HA 0.068 4.548 4.480 -0.001 0.000 0.337 194 M C -0.602 175.770 176.300 0.119 0.000 1.161 194 M CA 1.243 56.625 55.300 0.137 0.000 1.088 194 M CB 0.317 32.985 32.600 0.113 0.000 1.639 194 M HN 0.605 nan 8.290 nan 0.000 0.447 195 K N 1.593 122.040 120.400 0.078 0.000 2.562 195 K HA 0.274 4.594 4.320 -0.001 0.000 0.267 195 K C -1.863 174.757 176.600 0.034 0.000 0.938 195 K CA -0.863 55.455 56.287 0.052 0.000 0.840 195 K CB 1.808 34.330 32.500 0.037 0.000 1.390 195 K HN 0.488 nan 8.250 nan 0.000 0.428 196 D N 0.216 120.631 120.400 0.025 0.000 2.348 196 D HA 0.355 4.995 4.640 -0.001 0.000 0.253 196 D C 0.984 177.292 176.300 0.012 0.000 1.161 196 D CA 1.609 55.620 54.000 0.019 0.000 0.876 196 D CB 1.034 41.843 40.800 0.016 0.000 1.160 196 D HN 0.704 nan 8.370 nan 0.000 0.459 197 G N 1.530 110.336 108.800 0.011 0.000 2.234 197 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.235 197 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.235 197 G C 0.120 175.024 174.900 0.007 0.000 0.997 197 G CA 0.015 45.119 45.100 0.007 0.000 0.623 197 G HN 0.512 nan 8.290 nan 0.000 0.514 198 V N 2.769 122.690 119.914 0.011 0.000 2.347 198 V HA 0.678 4.797 4.120 -0.001 0.000 0.280 198 V C 0.865 176.973 176.094 0.023 0.000 1.021 198 V CA 0.047 62.353 62.300 0.011 0.000 0.847 198 V CB 1.041 32.866 31.823 0.004 0.000 0.990 198 V HN 0.730 nan 8.190 nan 0.000 0.444 199 T N 2.141 116.709 114.554 0.024 0.000 2.880 199 T HA 0.661 5.010 4.350 -0.001 0.000 0.279 199 T C 1.333 176.070 174.700 0.063 0.000 0.990 199 T CA 0.083 62.203 62.100 0.034 0.000 0.938 199 T CB 1.765 70.646 68.868 0.022 0.000 1.206 199 T HN 0.626 nan 8.240 nan 0.000 0.573 200 A N 0.413 123.279 122.820 0.076 0.000 1.872 200 A HA 0.030 4.350 4.320 -0.001 0.000 0.214 200 A C 2.366 180.042 177.584 0.155 0.000 1.187 200 A CA 1.321 53.448 52.037 0.150 0.000 0.614 200 A CB -0.943 18.105 19.000 0.080 0.000 0.826 200 A HN 0.903 nan 8.150 nan 0.000 0.442 201 K N -0.156 120.293 120.400 0.082 0.000 2.059 201 K HA -0.216 4.103 4.320 -0.001 0.000 0.212 201 K C 1.629 178.268 176.600 0.064 0.000 1.050 201 K CA 1.794 58.122 56.287 0.069 0.000 0.927 201 K CB -0.327 32.195 32.500 0.037 0.000 0.714 201 K HN 0.449 nan 8.250 nan 0.000 0.447 202 D N 0.289 120.716 120.400 0.045 0.000 2.104 202 D HA -0.142 4.497 4.640 -0.001 0.000 0.194 202 D C 2.007 178.312 176.300 0.009 0.000 0.994 202 D CA 1.111 55.124 54.000 0.022 0.000 0.830 202 D CB -0.422 40.383 40.800 0.009 0.000 0.959 202 D HN -0.032 nan 8.370 nan 0.000 0.452 203 V N 0.998 120.921 119.914 0.016 0.000 2.392 203 V HA -0.234 3.886 4.120 -0.001 0.000 0.249 203 V C 2.525 178.608 176.094 -0.019 0.000 1.059 203 V CA 1.884 64.153 62.300 -0.052 0.000 1.051 203 V CB -0.839 30.962 31.823 -0.036 0.000 0.658 203 V HN 0.218 nan 8.190 nan 0.000 0.455 204 T N -0.571 114.044 114.554 0.102 0.000 2.777 204 T HA -0.202 4.148 4.350 -0.001 0.000 0.266 204 T C 2.058 176.814 174.700 0.093 0.000 1.040 204 T CA 1.849 64.043 62.100 0.156 0.000 1.141 204 T CB -0.175 68.823 68.868 0.217 0.000 0.868 204 T HN 0.447 nan 8.240 nan 0.000 0.444 205 R N 0.992 121.528 120.500 0.060 0.000 2.055 205 R HA -0.044 4.296 4.340 -0.001 0.000 0.228 205 R C 2.268 178.566 176.300 -0.003 0.000 1.143 205 R CA 1.548 57.669 56.100 0.036 0.000 0.945 205 R CB -0.127 30.189 30.300 0.027 0.000 0.841 205 R HN 0.421 nan 8.270 nan 0.000 0.429 206 E N 0.453 120.636 120.200 -0.028 0.000 2.160 206 E HA -0.169 4.181 4.350 -0.001 0.000 0.195 206 E C 1.902 178.449 176.600 -0.089 0.000 0.991 206 E CA 1.647 58.011 56.400 -0.060 0.000 0.810 206 E CB -0.028 29.626 29.700 -0.076 0.000 0.742 206 E HN 0.491 nan 8.360 nan 0.000 0.466 207 S N -0.708 114.927 115.700 -0.108 0.000 2.453 207 S HA 0.016 4.486 4.470 -0.001 0.000 0.231 207 S C 1.762 176.289 174.600 -0.121 0.000 1.005 207 S CA 0.691 58.810 58.200 -0.136 0.000 0.949 207 S CB 0.168 63.305 63.200 -0.105 0.000 0.774 207 S HN 0.420 nan 8.310 nan 0.000 0.510 208 G N 0.862 109.621 108.800 -0.069 0.000 2.176 208 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.232 208 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.232 208 G C 0.602 175.489 174.900 -0.022 0.000 0.986 208 G CA 0.245 45.305 45.100 -0.066 0.000 0.643 208 G HN 0.525 nan 8.290 nan 0.000 0.522 209 I N 0.129 120.721 120.570 0.038 0.000 2.179 209 I HA -0.129 4.041 4.170 -0.001 0.000 0.242 209 I C 2.795 179.112 176.117 0.334 0.000 1.088 209 I CA 1.772 63.190 61.300 0.197 0.000 1.357 209 I CB -0.310 37.851 38.000 0.268 0.000 1.051 209 I HN 0.297 nan 8.210 nan 0.000 0.409 210 R N 0.996 121.648 120.500 0.255 0.000 2.103 210 R HA -0.225 4.115 4.340 -0.001 0.000 0.242 210 R C 1.339 177.789 176.300 0.250 0.000 1.142 210 R CA 2.068 58.339 56.100 0.285 0.000 0.960 210 R CB -0.211 30.187 30.300 0.163 0.000 0.858 210 R HN 0.332 nan 8.270 nan 0.000 0.439 211 D N 0.408 120.882 120.400 0.124 0.000 2.363 211 D HA -0.042 4.598 4.640 -0.001 0.000 0.226 211 D C 1.717 178.004 176.300 -0.021 0.000 1.020 211 D CA 0.292 54.320 54.000 0.045 0.000 0.892 211 D CB 0.105 40.908 40.800 0.005 0.000 0.900 211 D HN 0.325 nan 8.370 nan 0.000 0.531 212 L N -0.156 121.050 121.223 -0.028 0.000 2.017 212 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 212 L C 1.025 177.701 176.870 -0.324 0.000 1.073 212 L CA 1.053 55.785 54.840 -0.180 0.000 0.745 212 L CB 0.025 41.978 42.059 -0.175 0.000 0.894 212 L HN -0.043 nan 8.230 nan 0.000 0.432 213 I N -0.255 120.048 120.570 -0.447 0.000 2.641 213 I HA 0.252 4.422 4.170 -0.001 0.000 0.275 213 I C -2.407 173.660 176.117 -0.082 0.000 1.129 213 I CA -1.743 59.295 61.300 -0.436 0.000 1.094 213 I CB 1.351 38.758 38.000 -0.989 0.000 1.232 213 I HN -0.182 nan 8.210 nan 0.000 0.503 214 P HA 0.094 nan 4.420 nan 0.000 0.268 214 P C 0.933 178.277 177.300 0.072 0.000 1.208 214 P CA 0.647 63.775 63.100 0.046 0.000 0.777 214 P CB 0.611 32.313 31.700 0.005 0.000 0.875 215 G N 0.358 109.214 108.800 0.093 0.000 2.147 215 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.244 215 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.244 215 G C 0.110 175.090 174.900 0.133 0.000 1.005 215 G CA -0.059 45.094 45.100 0.089 0.000 0.713 215 G HN 0.554 nan 8.290 nan 0.000 0.515 216 S N -1.155 114.668 115.700 0.205 0.000 2.565 216 S HA 0.654 5.124 4.470 -0.001 0.000 0.290 216 S C 0.439 175.132 174.600 0.155 0.000 1.150 216 S CA -0.634 57.721 58.200 0.258 0.000 1.058 216 S CB 2.433 65.959 63.200 0.543 0.000 1.032 216 S HN 0.579 nan 8.310 nan 0.000 0.510 217 V N 3.553 123.532 119.914 0.108 0.000 2.461 217 V HA 0.339 4.459 4.120 -0.001 0.000 0.275 217 V C -0.180 175.908 176.094 -0.011 0.000 1.047 217 V CA -0.071 62.258 62.300 0.048 0.000 0.955 217 V CB 0.235 32.083 31.823 0.042 0.000 0.988 217 V HN 0.678 nan 8.190 nan 0.000 0.471 218 I N 4.103 124.652 120.570 -0.035 0.000 2.433 218 I HA 0.420 4.590 4.170 -0.001 0.000 0.292 218 I C -0.817 175.238 176.117 -0.104 0.000 1.001 218 I CA -0.445 60.787 61.300 -0.113 0.000 1.119 218 I CB 2.075 40.018 38.000 -0.094 0.000 1.289 218 I HN 0.509 nan 8.210 nan 0.000 0.438 219 D N 5.815 126.124 120.400 -0.152 0.000 2.462 219 D HA 0.617 5.257 4.640 -0.001 0.000 0.245 219 D C -0.863 175.318 176.300 -0.200 0.000 1.122 219 D CA -0.105 53.807 54.000 -0.146 0.000 0.864 219 D CB 1.475 42.189 40.800 -0.144 0.000 1.098 219 D HN 0.608 nan 8.370 nan 0.000 0.541 220 A N 2.708 125.416 122.820 -0.186 0.000 2.356 220 A HA 0.843 5.163 4.320 -0.001 0.000 0.323 220 A C -0.423 176.985 177.584 -0.294 0.000 1.119 220 A CA -0.534 51.325 52.037 -0.296 0.000 0.790 220 A CB 1.585 20.486 19.000 -0.164 0.000 1.273 220 A HN 0.420 nan 8.150 nan 0.000 0.452 221 T N 2.671 116.958 114.554 -0.445 0.000 2.952 221 T HA 0.493 4.842 4.350 -0.001 0.000 0.305 221 T C -0.680 173.811 174.700 -0.349 0.000 1.064 221 T CA -0.488 61.377 62.100 -0.391 0.000 1.008 221 T CB 1.154 69.713 68.868 -0.514 0.000 1.078 221 T HN 0.569 nan 8.240 nan 0.000 0.459 222 M N 2.990 122.479 119.600 -0.186 0.000 2.300 222 M HA 0.549 5.029 4.480 -0.001 0.000 0.348 222 M C -1.013 175.217 176.300 -0.118 0.000 1.151 222 M CA -0.553 54.779 55.300 0.053 0.000 1.046 222 M CB 1.006 33.691 32.600 0.141 0.000 1.647 222 M HN 0.525 nan 8.290 nan 0.000 0.451 223 F N 1.088 121.080 119.950 0.069 0.000 2.461 223 F HA 0.383 4.910 4.527 -0.001 0.000 0.332 223 F C 0.470 176.292 175.800 0.037 0.000 1.073 223 F CA -0.644 57.379 58.000 0.039 0.000 1.017 223 F CB 0.921 39.939 39.000 0.031 0.000 1.301 223 F HN 0.478 nan 8.300 nan 0.000 0.492 224 N N 1.261 120.110 118.700 0.249 0.000 2.408 224 N HA 0.352 5.092 4.740 -0.001 0.000 0.280 224 N C -1.803 173.784 175.510 0.129 0.000 1.002 224 N CA -1.087 52.052 53.050 0.149 0.000 0.907 224 N CB 1.188 39.739 38.487 0.108 0.000 1.161 224 N HN 0.336 nan 8.380 nan 0.000 0.488 225 P HA 0.172 nan 4.420 nan 0.000 0.251 225 P C -0.438 176.910 177.300 0.081 0.000 1.223 225 P CA 0.083 63.251 63.100 0.112 0.000 0.796 225 P CB 0.142 31.922 31.700 0.134 0.000 1.068 226 C N -2.765 116.533 119.300 -0.004 0.000 3.285 226 C HA 0.937 5.397 4.460 -0.001 0.000 0.320 226 C C 0.029 175.020 174.990 0.001 0.000 1.411 226 C CA -0.118 58.791 59.018 -0.181 0.000 1.429 226 C CB 1.331 28.556 27.740 -0.859 0.000 1.812 226 C HN 0.526 nan 8.230 nan 0.000 0.454 227 G N -0.350 108.474 108.800 0.040 0.000 2.617 227 G HA2 0.426 4.385 3.960 -0.001 0.000 0.686 227 G HA3 0.426 4.385 3.960 -0.001 0.000 0.686 227 G C -1.549 173.635 174.900 0.474 0.000 1.214 227 G CA -0.069 45.127 45.100 0.159 0.000 0.796 227 G HN 2.466 nan 8.290 nan 0.000 0.654 228 Y N 0.226 120.686 120.300 0.266 0.000 2.558 228 Y HA 0.685 5.235 4.550 -0.001 0.000 0.333 228 Y C -0.616 175.427 175.900 0.238 0.000 1.125 228 Y CA -0.265 58.025 58.100 0.317 0.000 1.039 228 Y CB 1.828 40.436 38.460 0.247 0.000 1.331 228 Y HN 1.165 nan 8.280 nan 0.000 0.456 229 S N 5.184 120.710 115.700 -0.290 0.000 2.546 229 S HA 0.799 5.269 4.470 -0.001 0.000 0.274 229 S C -1.380 172.798 174.600 -0.703 0.000 1.121 229 S CA -0.734 57.274 58.200 -0.320 0.000 0.887 229 S CB 1.783 65.091 63.200 0.179 0.000 1.094 229 S HN 0.784 nan 8.310 nan 0.000 0.474 230 M N 1.006 120.281 119.600 -0.542 0.000 2.520 230 M HA 0.714 5.194 4.480 -0.001 0.000 0.283 230 M C -1.900 174.197 176.300 -0.339 0.000 1.237 230 M CA -0.509 54.543 55.300 -0.413 0.000 0.885 230 M CB 1.407 33.839 32.600 -0.281 0.000 1.727 230 M HN 0.275 nan 8.290 nan 0.000 0.468 231 N N 0.483 119.005 118.700 -0.297 0.000 2.258 231 N HA 0.836 5.576 4.740 -0.001 0.000 0.299 231 N C -1.321 173.971 175.510 -0.363 0.000 1.047 231 N CA -0.294 52.643 53.050 -0.188 0.000 0.814 231 N CB 2.430 40.834 38.487 -0.139 0.000 1.413 231 N HN 1.075 nan 8.380 nan 0.000 0.478 232 G N 0.514 108.978 108.800 -0.560 0.000 2.524 232 G HA2 0.792 4.752 3.960 -0.001 0.000 0.310 232 G HA3 0.792 4.752 3.960 -0.001 0.000 0.310 232 G C -0.879 173.928 174.900 -0.155 0.000 1.279 232 G CA -0.432 44.189 45.100 -0.799 0.000 0.974 232 G HN 0.360 nan 8.290 nan 0.000 0.484 233 M N 1.335 120.986 119.600 0.085 0.000 2.322 233 M HA 0.326 4.806 4.480 -0.001 0.000 0.285 233 M C -0.687 175.737 176.300 0.207 0.000 1.119 233 M CA -0.732 54.696 55.300 0.213 0.000 0.953 233 M CB 3.112 35.827 32.600 0.190 0.000 1.701 233 M HN 0.337 nan 8.290 nan 0.000 0.479 234 K N 0.422 120.946 120.400 0.207 0.000 2.095 234 K HA 0.401 4.721 4.320 -0.001 0.000 0.252 234 K C 0.959 177.625 176.600 0.109 0.000 0.977 234 K CA -0.309 56.066 56.287 0.147 0.000 0.900 234 K CB 1.663 34.236 32.500 0.122 0.000 1.060 234 K HN 0.801 nan 8.250 nan 0.000 0.449 235 S N 0.960 116.711 115.700 0.084 0.000 2.370 235 S HA -0.190 4.279 4.470 -0.001 0.000 0.226 235 S C 1.335 175.974 174.600 0.066 0.000 1.033 235 S CA 2.061 60.302 58.200 0.069 0.000 1.011 235 S CB -0.466 62.766 63.200 0.053 0.000 0.852 235 S HN 0.766 nan 8.310 nan 0.000 0.457 236 D N 0.580 121.015 120.400 0.058 0.000 2.392 236 D HA 0.171 4.811 4.640 -0.001 0.000 0.228 236 D C 1.398 177.735 176.300 0.061 0.000 1.003 236 D CA 0.869 54.899 54.000 0.050 0.000 0.917 236 D CB -1.023 39.797 40.800 0.033 0.000 0.890 236 D HN 0.809 nan 8.370 nan 0.000 0.532 237 G N -1.064 107.786 108.800 0.082 0.000 2.157 237 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.239 237 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.239 237 G C 0.316 175.280 174.900 0.105 0.000 0.982 237 G CA 0.215 45.375 45.100 0.100 0.000 0.650 237 G HN 0.473 nan 8.290 nan 0.000 0.527 238 T N 0.990 115.592 114.554 0.081 0.000 2.884 238 T HA 0.557 4.906 4.350 -0.001 0.000 0.298 238 T C -0.109 174.662 174.700 0.117 0.000 0.998 238 T CA 0.802 62.922 62.100 0.033 0.000 1.124 238 T CB 0.831 69.706 68.868 0.011 0.000 0.931 238 T HN 0.870 nan 8.240 nan 0.000 0.531 239 Y N 0.812 121.121 120.300 0.016 0.000 2.605 239 Y HA 0.848 5.398 4.550 -0.001 0.000 0.343 239 Y C -1.641 174.303 175.900 0.074 0.000 1.036 239 Y CA -1.972 56.103 58.100 -0.041 0.000 1.065 239 Y CB 1.466 39.600 38.460 -0.544 0.000 1.288 239 Y HN 0.759 nan 8.280 nan 0.000 0.481 240 W N 0.720 121.959 121.300 -0.101 0.000 3.248 240 W HA 0.621 5.281 4.660 -0.001 0.000 0.311 240 W C -2.369 174.144 176.519 -0.010 0.000 1.258 240 W CA -1.033 56.170 57.345 -0.236 0.000 1.191 240 W CB 1.224 30.477 29.460 -0.344 0.000 1.389 240 W HN 0.922 nan 8.180 nan 0.000 0.561 241 T N 2.131 116.715 114.554 0.049 0.000 2.923 241 T HA 0.747 5.097 4.350 -0.001 0.000 0.311 241 T C -1.605 173.038 174.700 -0.095 0.000 1.183 241 T CA -0.396 61.708 62.100 0.007 0.000 1.020 241 T CB 1.441 70.480 68.868 0.284 0.000 1.165 241 T HN 0.422 nan 8.240 nan 0.000 0.482 242 I N 4.280 124.720 120.570 -0.216 0.000 2.569 242 I HA 0.476 4.646 4.170 -0.001 0.000 0.290 242 I C -0.825 175.025 176.117 -0.445 0.000 1.088 242 I CA -0.896 60.335 61.300 -0.115 0.000 1.047 242 I CB 2.060 40.175 38.000 0.192 0.000 1.237 242 I HN 0.604 nan 8.210 nan 0.000 0.421 243 H N 6.725 125.821 119.070 0.043 0.000 2.667 243 H HA 0.595 5.150 4.556 -0.001 0.000 0.353 243 H C -1.068 174.234 175.328 -0.044 0.000 1.072 243 H CA -0.512 55.556 56.048 0.034 0.000 1.214 243 H CB 2.795 32.575 29.762 0.031 0.000 1.600 243 H HN 0.370 nan 8.280 nan 0.000 0.527 244 I N 2.191 122.801 120.570 0.065 0.000 2.466 244 I HA 0.157 4.326 4.170 -0.001 0.000 0.289 244 I C -0.109 176.009 176.117 0.002 0.000 1.026 244 I CA -0.423 60.833 61.300 -0.072 0.000 1.078 244 I CB 2.210 40.016 38.000 -0.323 0.000 1.249 244 I HN 0.398 nan 8.210 nan 0.000 0.429 245 T N 7.376 121.949 114.554 0.032 0.000 3.042 245 T HA 0.254 4.604 4.350 -0.001 0.000 0.356 245 T C -1.741 172.991 174.700 0.053 0.000 1.233 245 T CA -1.090 61.058 62.100 0.080 0.000 1.038 245 T CB 1.015 70.003 68.868 0.200 0.000 1.089 245 T HN 0.465 nan 8.240 nan 0.000 0.531 246 P HA 0.065 nan 4.420 nan 0.000 0.245 246 P C -0.009 177.321 177.300 0.049 0.000 1.212 246 P CA 0.118 63.252 63.100 0.057 0.000 0.774 246 P CB 0.329 32.086 31.700 0.094 0.000 0.999 247 E N 2.511 122.646 120.200 -0.109 0.000 2.417 247 E HA 0.001 4.350 4.350 -0.001 0.000 0.261 247 E C -1.169 175.216 176.600 -0.358 0.000 1.000 247 E CA -1.274 54.959 56.400 -0.277 0.000 0.919 247 E CB 0.119 29.365 29.700 -0.757 0.000 0.955 247 E HN 0.242 nan 8.360 nan 0.000 0.455 248 P HA -0.219 nan 4.420 nan 0.000 0.217 248 P C 0.148 177.365 177.300 -0.139 0.000 1.148 248 P CA 1.312 64.351 63.100 -0.102 0.000 0.828 248 P CB 0.361 32.036 31.700 -0.042 0.000 0.783 249 E N -0.282 119.757 120.200 -0.268 0.000 2.338 249 E HA -0.079 4.270 4.350 -0.001 0.000 0.197 249 E C 0.715 177.366 176.600 0.085 0.000 1.007 249 E CA 0.898 57.246 56.400 -0.086 0.000 0.849 249 E CB -0.764 28.957 29.700 0.035 0.000 0.774 249 E HN 0.556 nan 8.360 nan 0.000 0.506 250 F N -1.949 118.042 119.950 0.068 0.000 2.455 250 F HA 0.326 4.853 4.527 -0.000 0.000 0.365 250 F C -0.399 175.461 175.800 0.102 0.000 1.365 250 F CA -1.225 56.815 58.000 0.066 0.000 1.038 250 F CB -0.684 38.331 39.000 0.025 0.000 1.408 250 F HN -0.134 nan 8.300 nan 0.000 0.498 251 S N 0.854 116.607 115.700 0.088 0.000 2.546 251 S HA 0.338 4.808 4.470 -0.001 0.000 0.290 251 S C -0.949 173.798 174.600 0.244 0.000 1.290 251 S CA 0.099 58.371 58.200 0.120 0.000 1.069 251 S CB 0.878 64.123 63.200 0.076 0.000 0.846 251 S HN 0.591 nan 8.310 nan 0.000 0.495 252 Y N 2.381 122.718 120.300 0.062 0.000 2.323 252 Y HA 0.485 5.035 4.550 -0.001 0.000 0.322 252 Y C -1.528 174.358 175.900 -0.022 0.000 1.133 252 Y CA -0.898 57.230 58.100 0.046 0.000 1.093 252 Y CB 1.077 39.590 38.460 0.088 0.000 1.203 252 Y HN 0.678 nan 8.280 nan 0.000 0.427 253 V N 5.538 125.094 119.914 -0.596 0.000 2.435 253 V HA 0.631 4.751 4.120 -0.001 0.000 0.290 253 V C -0.438 175.199 176.094 -0.763 0.000 1.030 253 V CA -0.383 61.530 62.300 -0.646 0.000 0.881 253 V CB 1.656 32.999 31.823 -0.799 0.000 0.983 253 V HN 0.791 nan 8.190 nan 0.000 0.445 254 S N 5.423 120.846 115.700 -0.463 0.000 2.502 254 S HA 0.789 5.259 4.470 -0.001 0.000 0.304 254 S C -1.160 173.442 174.600 0.004 0.000 1.097 254 S CA -0.550 57.517 58.200 -0.222 0.000 1.045 254 S CB 1.363 64.553 63.200 -0.017 0.000 1.019 254 S HN 0.708 nan 8.310 nan 0.000 0.481 255 F N 3.256 123.142 119.950 -0.107 0.000 2.536 255 F HA 0.613 5.140 4.527 -0.001 0.000 0.322 255 F C -0.780 175.042 175.800 0.036 0.000 1.144 255 F CA -0.387 57.613 58.000 0.001 0.000 0.924 255 F CB 1.574 40.569 39.000 -0.008 0.000 1.181 255 F HN 0.820 nan 8.300 nan 0.000 0.438 256 Q N 4.659 124.214 119.800 -0.407 0.000 2.397 256 Q HA 0.613 4.953 4.340 -0.001 0.000 0.275 256 Q C -1.770 173.945 176.000 -0.476 0.000 1.090 256 Q CA -0.638 55.014 55.803 -0.251 0.000 0.809 256 Q CB 2.624 31.373 28.738 0.018 0.000 1.362 256 Q HN 0.821 nan 8.270 nan 0.000 0.431 257 T N 1.087 115.421 114.554 -0.367 0.000 2.942 257 T HA 0.264 4.614 4.350 -0.001 0.000 0.327 257 T C -0.791 173.602 174.700 -0.513 0.000 1.360 257 T CA -0.585 61.197 62.100 -0.530 0.000 1.055 257 T CB 0.814 69.478 68.868 -0.340 0.000 1.261 257 T HN 0.791 nan 8.240 nan 0.000 0.485 258 N N 3.603 121.815 118.700 -0.814 0.000 2.295 258 N HA 0.146 4.885 4.740 -0.001 0.000 0.221 258 N C 0.091 175.474 175.510 -0.212 0.000 1.129 258 N CA -0.394 52.387 53.050 -0.448 0.000 0.836 258 N CB -0.306 37.905 38.487 -0.461 0.000 1.040 258 N HN 0.450 nan 8.380 nan 0.000 0.494 259 L N 0.618 121.752 121.223 -0.148 0.000 2.397 259 L HA 0.359 4.699 4.340 -0.001 0.000 0.271 259 L C 0.216 177.102 176.870 0.028 0.000 1.148 259 L CA -0.220 54.571 54.840 -0.082 0.000 0.825 259 L CB 1.168 43.175 42.059 -0.086 0.000 1.117 259 L HN 0.120 nan 8.230 nan 0.000 0.456 260 S N 4.394 120.078 115.700 -0.027 0.000 2.475 260 S HA 0.539 5.009 4.470 -0.001 0.000 0.281 260 S C -0.607 173.903 174.600 -0.150 0.000 1.198 260 S CA -0.606 57.580 58.200 -0.023 0.000 1.063 260 S CB 0.363 63.546 63.200 -0.028 0.000 0.972 260 S HN 0.754 nan 8.310 nan 0.000 0.486 261 Q N 2.765 122.400 119.800 -0.276 0.000 2.421 261 Q HA 0.315 4.654 4.340 -0.001 0.000 0.280 261 Q C 0.802 176.578 176.000 -0.373 0.000 1.085 261 Q CA -0.735 54.755 55.803 -0.522 0.000 0.807 261 Q CB 1.612 29.680 28.738 -1.116 0.000 1.405 261 Q HN 0.708 nan 8.270 nan 0.000 0.419 262 T N 0.401 114.785 114.554 -0.285 0.000 2.595 262 T HA -0.032 4.318 4.350 -0.001 0.000 0.264 262 T C 0.437 175.024 174.700 -0.189 0.000 1.058 262 T CA 1.305 63.293 62.100 -0.186 0.000 1.166 262 T CB 0.059 68.838 68.868 -0.148 0.000 0.863 262 T HN 0.444 nan 8.240 nan 0.000 0.415 263 S N -0.833 114.713 115.700 -0.257 0.000 2.548 263 S HA 0.518 4.988 4.470 -0.001 0.000 0.286 263 S C -0.824 173.576 174.600 -0.335 0.000 1.098 263 S CA -0.715 57.382 58.200 -0.172 0.000 0.930 263 S CB 1.536 64.683 63.200 -0.089 0.000 1.070 263 S HN 0.330 nan 8.310 nan 0.000 0.480 264 Y N 0.722 120.972 120.300 -0.083 0.000 2.458 264 Y HA 0.105 4.655 4.550 -0.001 0.000 0.256 264 Y C 1.252 177.084 175.900 -0.113 0.000 1.159 264 Y CA -0.293 57.747 58.100 -0.100 0.000 1.261 264 Y CB -0.398 38.006 38.460 -0.094 0.000 1.119 264 Y HN 0.604 nan 8.280 nan 0.000 0.524 265 D N 0.775 121.176 120.400 0.002 0.000 2.157 265 D HA -0.255 4.384 4.640 -0.001 0.000 0.191 265 D C 1.228 177.473 176.300 -0.092 0.000 1.004 265 D CA 2.279 56.252 54.000 -0.045 0.000 0.854 265 D CB -0.211 40.563 40.800 -0.042 0.000 0.936 265 D HN 0.372 nan 8.370 nan 0.000 0.446 266 D N -0.505 119.830 120.400 -0.109 0.000 2.117 266 D HA -0.088 4.552 4.640 -0.001 0.000 0.198 266 D C 1.815 178.023 176.300 -0.154 0.000 0.982 266 D CA 0.335 54.258 54.000 -0.128 0.000 0.828 266 D CB -0.179 40.543 40.800 -0.129 0.000 0.967 266 D HN 0.064 nan 8.370 nan 0.000 0.464 267 L N 0.479 121.609 121.223 -0.155 0.000 2.093 267 L HA -0.028 4.311 4.340 -0.001 0.000 0.208 267 L C 1.775 178.498 176.870 -0.246 0.000 1.085 267 L CA 1.395 56.124 54.840 -0.184 0.000 0.755 267 L CB -0.308 41.680 42.059 -0.119 0.000 0.904 267 L HN 0.080 nan 8.230 nan 0.000 0.435 268 I N -1.060 119.390 120.570 -0.201 0.000 2.252 268 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 268 I C 2.575 178.495 176.117 -0.329 0.000 1.102 268 I CA 0.840 61.972 61.300 -0.280 0.000 1.385 268 I CB -0.421 37.455 38.000 -0.207 0.000 1.064 268 I HN 0.198 nan 8.210 nan 0.000 0.414 269 R N 1.140 121.493 120.500 -0.246 0.000 2.112 269 R HA -0.232 4.108 4.340 -0.001 0.000 0.242 269 R C 2.329 178.493 176.300 -0.228 0.000 1.137 269 R CA 1.675 57.642 56.100 -0.221 0.000 0.944 269 R CB -0.568 29.640 30.300 -0.153 0.000 0.857 269 R HN 0.384 nan 8.270 nan 0.000 0.435 270 K N 0.335 120.603 120.400 -0.220 0.000 2.001 270 K HA -0.165 4.155 4.320 -0.001 0.000 0.214 270 K C 2.195 178.641 176.600 -0.257 0.000 1.050 270 K CA 1.920 58.077 56.287 -0.218 0.000 0.934 270 K CB -0.394 31.979 32.500 -0.212 0.000 0.718 270 K HN 0.010 nan 8.250 nan 0.000 0.443 271 V N 1.123 120.834 119.914 -0.338 0.000 2.278 271 V HA -0.263 3.857 4.120 -0.001 0.000 0.251 271 V C 2.334 178.283 176.094 -0.243 0.000 1.062 271 V CA 1.738 63.831 62.300 -0.344 0.000 1.038 271 V CB -0.467 31.004 31.823 -0.586 0.000 0.646 271 V HN 0.138 nan 8.190 nan 0.000 0.447 272 V N -0.213 119.487 119.914 -0.357 0.000 2.427 272 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 272 V C 2.589 178.581 176.094 -0.169 0.000 1.051 272 V CA 2.115 64.199 62.300 -0.361 0.000 1.048 272 V CB -0.559 30.919 31.823 -0.575 0.000 0.666 272 V HN 0.594 nan 8.190 nan 0.000 0.456 273 E N 0.170 120.274 120.200 -0.161 0.000 2.153 273 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 273 E C 1.997 178.515 176.600 -0.137 0.000 0.988 273 E CA 1.363 57.696 56.400 -0.112 0.000 0.811 273 E CB -0.320 29.313 29.700 -0.113 0.000 0.746 273 E HN 0.371 nan 8.360 nan 0.000 0.466 274 V N -0.329 119.451 119.914 -0.225 0.000 2.323 274 V HA -0.157 3.963 4.120 -0.001 0.000 0.244 274 V C 1.875 177.714 176.094 -0.423 0.000 1.041 274 V CA 1.799 63.872 62.300 -0.377 0.000 1.025 274 V CB -0.462 31.024 31.823 -0.560 0.000 0.656 274 V HN 0.259 nan 8.190 nan 0.000 0.451 275 F N -0.277 119.629 119.950 -0.073 0.000 2.473 275 F HA 0.180 4.706 4.527 -0.001 0.000 0.294 275 F C 1.234 177.026 175.800 -0.014 0.000 1.103 275 F CA 0.062 58.036 58.000 -0.044 0.000 1.442 275 F CB -0.199 38.742 39.000 -0.097 0.000 1.097 275 F HN -0.011 nan 8.300 nan 0.000 0.547 276 K N 0.627 121.098 120.400 0.119 0.000 3.689 276 K HA -0.179 4.141 4.320 -0.001 0.000 0.276 276 K C -2.729 173.983 176.600 0.186 0.000 0.932 276 K CA -0.154 56.213 56.287 0.133 0.000 0.758 276 K CB -1.695 30.859 32.500 0.091 0.000 1.500 276 K HN 0.202 nan 8.250 nan 0.000 0.448 277 P HA 0.049 nan 4.420 nan 0.000 0.279 277 P C 0.784 178.323 177.300 0.398 0.000 1.252 277 P CA -0.070 63.181 63.100 0.252 0.000 0.811 277 P CB 1.315 33.126 31.700 0.184 0.000 1.035 278 G N 1.411 110.389 108.800 0.298 0.000 2.494 278 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.216 278 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.216 278 G C 0.355 175.487 174.900 0.386 0.000 1.140 278 G CA 0.314 45.566 45.100 0.254 0.000 0.801 278 G HN 0.683 nan 8.290 nan 0.000 0.536 279 K N -1.302 119.353 120.400 0.425 0.000 2.597 279 K HA 0.615 4.935 4.320 -0.001 0.000 0.282 279 K C -1.432 175.409 176.600 0.401 0.000 0.975 279 K CA -1.134 55.388 56.287 0.392 0.000 0.867 279 K CB 1.726 34.360 32.500 0.223 0.000 1.465 279 K HN 0.278 nan 8.250 nan 0.000 0.417 280 F N -1.512 118.504 119.950 0.109 0.000 2.770 280 F HA 0.665 5.192 4.527 -0.001 0.000 0.313 280 F C -1.748 174.065 175.800 0.022 0.000 1.154 280 F CA -1.096 56.918 58.000 0.024 0.000 0.923 280 F CB 0.971 39.908 39.000 -0.105 0.000 1.301 280 F HN 0.441 nan 8.300 nan 0.000 0.449 281 V N -0.480 119.512 119.914 0.130 0.000 2.914 281 V HA 0.991 5.111 4.120 -0.001 0.000 0.314 281 V C -0.766 175.317 176.094 -0.019 0.000 1.084 281 V CA -0.204 62.030 62.300 -0.110 0.000 0.963 281 V CB 1.421 33.174 31.823 -0.116 0.000 1.025 281 V HN 1.408 nan 8.190 nan 0.000 0.432 282 T N -0.204 114.221 114.554 -0.215 0.000 2.893 282 T HA 0.812 5.162 4.350 -0.001 0.000 0.293 282 T C -0.336 174.166 174.700 -0.330 0.000 1.027 282 T CA -0.010 61.994 62.100 -0.161 0.000 0.988 282 T CB 1.541 70.389 68.868 -0.033 0.000 1.043 282 T HN 1.626 nan 8.240 nan 0.000 0.461 283 T N 1.087 115.442 114.554 -0.332 0.000 2.879 283 T HA 0.676 5.026 4.350 -0.001 0.000 0.290 283 T C -1.043 173.489 174.700 -0.281 0.000 0.993 283 T CA -0.878 60.959 62.100 -0.437 0.000 0.975 283 T CB 1.445 69.705 68.868 -1.014 0.000 0.981 283 T HN 0.738 nan 8.240 nan 0.000 0.439 284 L N 3.758 124.870 121.223 -0.184 0.000 2.362 284 L HA 0.870 5.210 4.340 -0.001 0.000 0.275 284 L C -1.696 175.107 176.870 -0.112 0.000 0.998 284 L CA -1.098 53.625 54.840 -0.196 0.000 0.820 284 L CB 1.662 43.575 42.059 -0.244 0.000 1.270 284 L HN 0.808 nan 8.230 nan 0.000 0.415 285 F N 5.871 125.608 119.950 -0.354 0.000 2.482 285 F HA 0.829 5.356 4.527 -0.001 0.000 0.331 285 F C -1.402 174.153 175.800 -0.407 0.000 1.115 285 F CA -0.801 56.839 58.000 -0.601 0.000 0.955 285 F CB 1.745 40.325 39.000 -0.700 0.000 1.136 285 F HN 0.216 nan 8.300 nan 0.000 0.452 286 V N 6.532 125.700 119.914 -1.244 0.000 2.686 286 V HA 0.297 4.417 4.120 -0.001 0.000 0.306 286 V C -0.488 175.010 176.094 -0.993 0.000 1.065 286 V CA -1.066 60.657 62.300 -0.960 0.000 0.894 286 V CB 1.682 33.254 31.823 -0.419 0.000 1.004 286 V HN 0.887 nan 8.190 nan 0.000 0.424 301 K N 1.909 122.356 120.400 0.079 0.000 2.345 301 K HA 0.681 5.001 4.320 -0.001 0.000 0.255 301 K C -0.721 175.910 176.600 0.051 0.000 0.934 301 K CA -0.795 55.555 56.287 0.106 0.000 0.801 301 K CB 1.743 34.289 32.500 0.076 0.000 1.137 301 K HN 0.269 nan 8.250 nan 0.000 0.424 302 I N 1.971 122.571 120.570 0.049 0.000 2.312 302 I HA 0.169 4.338 4.170 -0.001 0.000 0.290 302 I C 0.372 176.602 176.117 0.188 0.000 1.008 302 I CA -0.579 60.728 61.300 0.012 0.000 1.226 302 I CB 0.927 38.784 38.000 -0.239 0.000 1.371 302 I HN 0.880 nan 8.210 nan 0.000 0.468 303 E N 4.851 125.137 120.200 0.144 0.000 2.585 303 E HA 0.168 4.517 4.350 -0.001 0.000 0.252 303 E C 1.201 177.909 176.600 0.181 0.000 0.981 303 E CA 0.998 57.478 56.400 0.134 0.000 0.943 303 E CB 0.280 30.024 29.700 0.073 0.000 0.923 303 E HN 0.937 nan 8.360 nan 0.000 0.486 304 G N 3.750 112.602 108.800 0.087 0.000 2.199 304 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.254 304 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.254 304 G C -0.181 174.603 174.900 -0.192 0.000 0.982 304 G CA 0.115 45.176 45.100 -0.064 0.000 0.632 304 G HN 0.479 nan 8.290 nan 0.000 0.529 305 F N 0.793 120.786 119.950 0.072 0.000 2.480 305 F HA 0.660 5.186 4.527 -0.001 0.000 0.329 305 F C 0.451 176.336 175.800 0.142 0.000 1.091 305 F CA -0.873 57.196 58.000 0.114 0.000 0.972 305 F CB 1.907 40.991 39.000 0.140 0.000 1.150 305 F HN 0.021 nan 8.300 nan 0.000 0.467 306 K N 2.987 123.561 120.400 0.290 0.000 2.183 306 K HA 0.373 4.693 4.320 -0.001 0.000 0.274 306 K C -0.314 176.357 176.600 0.119 0.000 1.009 306 K CA -0.764 55.622 56.287 0.164 0.000 0.888 306 K CB 1.010 33.552 32.500 0.068 0.000 1.078 306 K HN 0.693 nan 8.250 nan 0.000 0.459 307 R N 6.088 126.578 120.500 -0.017 0.000 2.242 307 R HA 0.103 4.443 4.340 -0.001 0.000 0.334 307 R C 0.636 176.766 176.300 -0.283 0.000 1.071 307 R CA -0.110 55.742 56.100 -0.413 0.000 0.922 307 R CB 0.266 30.342 30.300 -0.374 0.000 1.023 307 R HN 0.805 nan 8.270 nan 0.000 0.458 308 L N 2.446 123.483 121.223 -0.309 0.000 2.049 308 L HA 0.050 4.390 4.340 -0.001 0.000 0.203 308 L C 0.345 177.128 176.870 -0.144 0.000 1.074 308 L CA 1.174 55.916 54.840 -0.163 0.000 0.749 308 L CB -0.055 41.936 42.059 -0.114 0.000 0.907 308 L HN 0.605 nan 8.230 nan 0.000 0.439 309 D N -2.236 118.047 120.400 -0.195 0.000 2.596 309 D HA 0.356 4.996 4.640 -0.001 0.000 0.234 309 D C -1.607 174.605 176.300 -0.147 0.000 1.181 309 D CA -0.245 53.700 54.000 -0.091 0.000 0.856 309 D CB 3.133 43.970 40.800 0.061 0.000 1.498 309 D HN -0.079 nan 8.370 nan 0.000 0.446 310 C N 1.226 120.498 119.300 -0.046 0.000 2.701 310 C HA 0.486 4.945 4.460 -0.001 0.000 0.336 310 C C -1.634 173.391 174.990 0.058 0.000 1.123 310 C CA -0.146 58.849 59.018 -0.038 0.000 1.326 310 C CB 0.968 28.659 27.740 -0.082 0.000 1.833 310 C HN 0.527 nan 8.230 nan 0.000 0.473 311 Q N 3.252 123.128 119.800 0.126 0.000 2.389 311 Q HA 0.632 4.972 4.340 -0.001 0.000 0.277 311 Q C -1.173 174.893 176.000 0.109 0.000 1.082 311 Q CA -0.487 55.389 55.803 0.121 0.000 0.810 311 Q CB 2.713 31.544 28.738 0.155 0.000 1.374 311 Q HN 0.757 nan 8.270 nan 0.000 0.422 312 S N 0.475 116.213 115.700 0.064 0.000 2.536 312 S HA 0.881 5.351 4.470 -0.001 0.000 0.287 312 S C -1.259 173.340 174.600 -0.001 0.000 1.101 312 S CA -0.741 57.487 58.200 0.048 0.000 0.950 312 S CB 1.885 65.099 63.200 0.022 0.000 1.056 312 S HN 0.680 nan 8.310 nan 0.000 0.481 313 A N 3.163 125.962 122.820 -0.034 0.000 2.475 313 A HA 0.901 5.221 4.320 -0.001 0.000 0.301 313 A C -1.111 176.288 177.584 -0.307 0.000 1.059 313 A CA -0.719 51.175 52.037 -0.239 0.000 0.710 313 A CB 1.277 20.036 19.000 -0.402 0.000 1.288 313 A HN 0.697 nan 8.150 nan 0.000 0.408 314 M N 1.397 120.750 119.600 -0.411 0.000 2.518 314 M HA 0.534 5.014 4.480 -0.001 0.000 0.300 314 M C -1.035 175.055 176.300 -0.350 0.000 1.175 314 M CA -0.027 55.112 55.300 -0.269 0.000 0.890 314 M CB 1.825 34.386 32.600 -0.065 0.000 1.710 314 M HN 0.788 nan 8.290 nan 0.000 0.453 315 F N 0.141 120.200 119.950 0.180 0.000 2.421 315 F HA 0.313 4.839 4.527 -0.001 0.000 0.270 315 F C 1.366 177.250 175.800 0.140 0.000 0.894 315 F CA 0.245 58.354 58.000 0.182 0.000 1.128 315 F CB 0.280 39.474 39.000 0.324 0.000 1.011 315 F HN 0.627 nan 8.300 nan 0.000 0.788 316 N N -1.142 117.735 118.700 0.295 0.000 2.505 316 N HA -0.048 4.692 4.740 -0.001 0.000 0.240 316 N C -0.142 175.398 175.510 0.051 0.000 1.677 316 N CA 0.177 53.289 53.050 0.104 0.000 1.492 316 N CB -0.009 38.464 38.487 -0.023 0.000 0.839 316 N HN -0.174 nan 8.380 nan 0.000 1.028 317 D N -0.039 120.321 120.400 -0.066 0.000 2.363 317 D HA 0.064 4.704 4.640 -0.001 0.000 0.220 317 D C -0.556 175.863 176.300 0.198 0.000 0.994 317 D CA 0.561 54.562 54.000 0.003 0.000 0.890 317 D CB 0.117 40.888 40.800 -0.047 0.000 0.906 317 D HN 0.284 nan 8.370 nan 0.000 0.530 318 Y N 0.891 121.430 120.300 0.397 0.000 2.504 318 Y HA 0.216 4.766 4.550 -0.000 0.000 0.351 318 Y C 0.431 176.607 175.900 0.460 0.000 0.988 318 Y CA -1.231 57.224 58.100 0.592 0.000 1.239 318 Y CB 0.335 39.382 38.460 0.978 0.000 1.128 318 Y HN -0.216 nan 8.280 nan 0.000 0.525 319 N N 3.701 122.599 118.700 0.331 0.000 2.434 319 N HA 0.368 5.108 4.740 -0.001 0.000 0.272 319 N C -1.733 173.772 175.510 -0.009 0.000 1.040 319 N CA -0.223 52.904 53.050 0.127 0.000 0.956 319 N CB 0.434 38.918 38.487 -0.004 0.000 1.108 319 N HN 0.321 nan 8.380 nan 0.000 0.481 320 F N 2.106 122.174 119.950 0.197 0.000 2.547 320 F HA 0.441 4.968 4.527 -0.001 0.000 0.316 320 F C -0.514 175.351 175.800 0.109 0.000 1.121 320 F CA -0.899 57.241 58.000 0.234 0.000 0.911 320 F CB 1.735 40.996 39.000 0.435 0.000 1.179 320 F HN 0.035 nan 8.300 nan 0.000 0.443 321 V N 4.473 124.515 119.914 0.213 0.000 2.409 321 V HA 0.359 4.478 4.120 -0.001 0.000 0.291 321 V C -0.800 175.362 176.094 0.113 0.000 1.020 321 V CA -0.892 61.481 62.300 0.122 0.000 0.848 321 V CB 1.581 33.418 31.823 0.023 0.000 0.990 321 V HN 0.594 nan 8.190 nan 0.000 0.430 322 F N 3.867 123.807 119.950 -0.017 0.000 2.458 322 F HA 0.828 5.354 4.527 -0.001 0.000 0.330 322 F C 0.161 175.910 175.800 -0.085 0.000 1.082 322 F CA 0.151 58.104 58.000 -0.079 0.000 0.995 322 F CB 2.042 41.032 39.000 -0.017 0.000 1.170 322 F HN 0.515 nan 8.300 nan 0.000 0.478 323 T N 2.803 116.732 114.554 -1.042 0.000 2.982 323 T HA 0.423 4.773 4.350 -0.001 0.000 0.321 323 T C -1.454 172.634 174.700 -1.020 0.000 1.229 323 T CA -0.897 60.712 62.100 -0.819 0.000 1.044 323 T CB 1.454 70.110 68.868 -0.353 0.000 1.184 323 T HN 0.596 nan 8.240 nan 0.000 0.477 324 S N 1.716 116.916 115.700 -0.834 0.000 2.557 324 S HA 0.853 5.323 4.470 -0.001 0.000 0.291 324 S C -1.714 172.452 174.600 -0.725 0.000 1.116 324 S CA -0.628 57.218 58.200 -0.591 0.000 0.992 324 S CB 0.315 63.367 63.200 -0.247 0.000 1.028 324 S HN 0.478 nan 8.310 nan 0.000 0.484 325 F N 1.951 121.551 119.950 -0.584 0.000 2.576 325 F HA 0.854 5.380 4.527 -0.000 0.000 0.313 325 F C 0.250 175.913 175.800 -0.228 0.000 1.078 325 F CA -0.617 57.084 58.000 -0.499 0.000 0.921 325 F CB 2.353 40.780 39.000 -0.954 0.000 1.232 325 F HN 0.782 nan 8.300 nan 0.000 0.459 326 A N 2.066 125.037 122.820 0.252 0.000 2.515 326 A HA 0.656 4.976 4.320 -0.001 0.000 0.298 326 A C -0.956 176.777 177.584 0.248 0.000 1.059 326 A CA -1.028 51.177 52.037 0.280 0.000 0.698 326 A CB 1.433 20.509 19.000 0.127 0.000 1.289 326 A HN 0.736 nan 8.150 nan 0.000 0.404 327 K N 1.280 121.690 120.400 0.017 0.000 2.336 327 K HA 0.279 4.599 4.320 -0.001 0.000 0.262 327 K C 0.163 176.671 176.600 -0.153 0.000 0.992 327 K CA 0.670 56.733 56.287 -0.372 0.000 0.927 327 K CB 0.300 32.555 32.500 -0.408 0.000 0.956 327 K HN 0.871 nan 8.250 nan 0.000 0.495 328 K N 0.000 120.294 120.400 -0.176 0.000 2.780 328 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 328 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 328 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543