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 3ep6_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFXXXX DATA SEQUENCE XXXXXNQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNQ XXXXXXXXXX PQKIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAK 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 0.000 174.518 174.600 -0.137 0.000 1.055 69 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 69 S CB 0.000 63.302 63.200 0.171 0.000 0.593 70 M N 2.471 121.892 119.600 -0.298 0.000 2.322 70 M HA 0.683 5.181 4.480 0.029 0.000 0.286 70 M C -2.344 173.651 176.300 -0.509 0.000 1.111 70 M CA -0.385 54.717 55.300 -0.329 0.000 0.941 70 M CB 1.145 33.604 32.600 -0.234 0.000 1.671 70 M HN 0.631 nan 8.290 nan 0.000 0.470 71 F N 3.789 123.526 119.950 -0.354 0.000 2.529 71 F HA 0.697 5.240 4.527 0.028 0.000 0.320 71 F C -0.708 174.955 175.800 -0.228 0.000 1.118 71 F CA -0.712 57.122 58.000 -0.277 0.000 0.915 71 F CB 2.187 40.954 39.000 -0.388 0.000 1.161 71 F HN 0.199 nan 8.300 nan 0.000 0.445 72 V N 2.767 122.729 119.914 0.080 0.000 2.487 72 V HA 0.668 4.805 4.120 0.029 0.000 0.298 72 V C -0.402 175.782 176.094 0.149 0.000 1.028 72 V CA -0.610 61.780 62.300 0.149 0.000 0.860 72 V CB 1.515 33.443 31.823 0.175 0.000 0.991 72 V HN 0.852 nan 8.190 nan 0.000 0.427 73 S N 3.593 119.390 115.700 0.163 0.000 2.810 73 S HA 0.526 5.013 4.470 0.029 0.000 0.315 73 S C 0.924 175.628 174.600 0.174 0.000 1.138 73 S CA -0.563 57.726 58.200 0.148 0.000 0.889 73 S CB 1.907 65.183 63.200 0.127 0.000 1.236 73 S HN 0.569 nan 8.310 nan 0.000 0.548 74 K N 0.266 120.765 120.400 0.165 0.000 2.044 74 K HA -0.045 4.292 4.320 0.029 0.000 0.210 74 K C 1.647 178.416 176.600 0.281 0.000 1.049 74 K CA 1.523 57.936 56.287 0.210 0.000 0.927 74 K CB -0.133 32.474 32.500 0.179 0.000 0.713 74 K HN 0.613 nan 8.250 nan 0.000 0.443 75 R N -1.039 119.557 120.500 0.159 0.000 2.509 75 R HA 0.168 4.525 4.340 0.029 0.000 0.297 75 R C 0.185 176.479 176.300 -0.009 0.000 0.951 75 R CA -0.273 55.816 56.100 -0.018 0.000 1.103 75 R CB 0.915 31.145 30.300 -0.116 0.000 1.283 75 R HN -0.028 nan 8.270 nan 0.000 0.534 76 R N 0.873 121.433 120.500 0.100 0.000 2.460 76 R HA 0.307 4.664 4.340 0.029 0.000 0.303 76 R C -1.635 174.793 176.300 0.212 0.000 0.968 76 R CA -0.415 55.762 56.100 0.128 0.000 0.889 76 R CB 1.042 31.403 30.300 0.101 0.000 1.123 76 R HN -0.138 nan 8.270 nan 0.000 0.455 77 F N 5.568 125.553 119.950 0.059 0.000 2.518 77 F HA 0.545 5.089 4.527 0.029 0.000 0.323 77 F C -1.302 174.534 175.800 0.058 0.000 1.129 77 F CA -0.728 57.315 58.000 0.071 0.000 0.920 77 F CB 1.126 40.180 39.000 0.090 0.000 1.160 77 F HN 0.349 nan 8.300 nan 0.000 0.440 78 I N 7.235 127.459 120.570 -0.577 0.000 2.466 78 I HA 0.428 4.616 4.170 0.029 0.000 0.289 78 I C -1.706 174.043 176.117 -0.613 0.000 1.026 78 I CA -1.018 60.036 61.300 -0.409 0.000 1.078 78 I CB 2.045 39.892 38.000 -0.255 0.000 1.249 78 I HN 0.465 nan 8.210 nan 0.000 0.429 79 L N 7.705 128.709 121.223 -0.365 0.000 2.439 79 L HA 0.536 4.893 4.340 0.029 0.000 0.270 79 L C -1.073 175.768 176.870 -0.050 0.000 0.972 79 L CA -0.349 54.357 54.840 -0.223 0.000 0.836 79 L CB 1.548 43.574 42.059 -0.054 0.000 1.255 79 L HN 0.569 nan 8.230 nan 0.000 0.404 80 K N 3.411 123.781 120.400 -0.050 0.000 2.463 80 K HA 0.808 5.145 4.320 0.029 0.000 0.255 80 K C -1.327 175.217 176.600 -0.093 0.000 0.942 80 K CA -0.217 56.047 56.287 -0.039 0.000 0.814 80 K CB 1.537 34.028 32.500 -0.015 0.000 1.122 80 K HN 0.784 nan 8.250 nan 0.000 0.425 81 T N 0.025 114.534 114.554 -0.075 0.000 2.896 81 T HA 0.663 5.030 4.350 0.029 0.000 0.297 81 T C 0.193 174.832 174.700 -0.103 0.000 1.108 81 T CA -0.797 61.240 62.100 -0.105 0.000 1.004 81 T CB 0.880 69.708 68.868 -0.066 0.000 1.159 81 T HN 0.850 nan 8.240 nan 0.000 0.499 82 C N -0.159 119.064 119.300 -0.128 0.000 3.292 82 C HA 1.058 5.536 4.460 0.029 0.000 0.369 82 C C 1.612 176.518 174.990 -0.139 0.000 2.360 82 C CA 0.258 59.206 59.018 -0.117 0.000 1.526 82 C CB 0.547 28.219 27.740 -0.113 0.000 2.784 82 C HN 2.087 nan 8.230 nan 0.000 0.490 83 G N 0.958 109.664 108.800 -0.156 0.000 2.556 83 G HA2 -0.169 3.808 3.960 0.029 0.000 0.283 83 G HA3 -0.169 3.808 3.960 0.029 0.000 0.283 83 G C 0.559 175.338 174.900 -0.202 0.000 1.177 83 G CA 1.728 46.726 45.100 -0.170 0.000 0.978 83 G HN 2.291 nan 8.290 nan 0.000 0.554 84 T N -1.032 113.427 114.554 -0.158 0.000 3.134 84 T HA 0.482 4.849 4.350 0.029 0.000 0.260 84 T C 1.113 175.742 174.700 -0.119 0.000 1.027 84 T CA 1.214 63.221 62.100 -0.155 0.000 0.913 84 T CB -0.429 68.374 68.868 -0.108 0.000 1.046 84 T HN 1.768 nan 8.240 nan 0.000 0.553 85 T N 1.502 115.986 114.554 -0.117 0.000 2.937 85 T HA 0.305 4.672 4.350 0.029 0.000 0.316 85 T C 0.311 174.958 174.700 -0.089 0.000 1.079 85 T CA -0.454 61.596 62.100 -0.083 0.000 1.131 85 T CB 0.245 69.066 68.868 -0.078 0.000 1.000 85 T HN 0.351 nan 8.240 nan 0.000 0.549 86 L N 3.744 124.959 121.223 -0.013 0.000 2.556 86 L HA 0.301 4.658 4.340 0.029 0.000 0.245 86 L C 1.703 178.635 176.870 0.103 0.000 1.174 86 L CA -0.500 54.388 54.840 0.080 0.000 1.117 86 L CB 0.081 42.170 42.059 0.050 0.000 1.409 86 L HN 0.736 nan 8.230 nan 0.000 0.411 87 L N 1.392 122.657 121.223 0.070 0.000 2.021 87 L HA -0.246 4.112 4.340 0.029 0.000 0.215 87 L C 2.178 179.142 176.870 0.156 0.000 1.074 87 L CA 1.894 56.804 54.840 0.116 0.000 0.760 87 L CB -0.042 42.079 42.059 0.103 0.000 0.889 87 L HN 0.539 nan 8.230 nan 0.000 0.433 88 L N -0.465 120.853 121.223 0.158 0.000 2.349 88 L HA -0.216 4.141 4.340 0.029 0.000 0.220 88 L C 2.236 179.062 176.870 -0.074 0.000 1.130 88 L CA 0.999 55.764 54.840 -0.124 0.000 0.791 88 L CB -0.471 41.173 42.059 -0.691 0.000 0.918 88 L HN 0.300 nan 8.230 nan 0.000 0.444 89 K N -0.280 120.089 120.400 -0.051 0.000 2.525 89 K HA 0.025 4.362 4.320 0.029 0.000 0.192 89 K C 1.826 178.483 176.600 0.094 0.000 1.029 89 K CA 0.642 56.956 56.287 0.046 0.000 1.029 89 K CB 0.146 32.661 32.500 0.025 0.000 0.814 89 K HN 0.258 nan 8.250 nan 0.000 0.503 90 A N 0.652 123.536 122.820 0.108 0.000 2.147 90 A HA -0.007 4.330 4.320 0.029 0.000 0.211 90 A C 1.836 179.490 177.584 0.115 0.000 1.160 90 A CA 0.200 52.306 52.037 0.115 0.000 0.781 90 A CB -0.061 19.033 19.000 0.157 0.000 0.842 90 A HN 0.166 nan 8.150 nan 0.000 0.475 91 L N 0.277 121.596 121.223 0.160 0.000 1.970 91 L HA -0.136 4.221 4.340 0.029 0.000 0.212 91 L C 2.400 179.328 176.870 0.097 0.000 1.071 91 L CA 2.220 57.168 54.840 0.181 0.000 0.751 91 L CB -0.735 41.480 42.059 0.259 0.000 0.889 91 L HN 0.174 nan 8.230 nan 0.000 0.432 92 V N 0.168 120.115 119.914 0.055 0.000 2.287 92 V HA -0.213 3.924 4.120 0.029 0.000 0.248 92 V C -0.038 176.062 176.094 0.009 0.000 1.053 92 V CA 2.303 64.599 62.300 -0.007 0.000 1.027 92 V CB -1.982 29.817 31.823 -0.039 0.000 0.646 92 V HN 0.362 nan 8.190 nan 0.000 0.447 93 P HA -0.130 nan 4.420 nan 0.000 0.217 93 P C 1.914 179.213 177.300 -0.002 0.000 1.150 93 P CA 1.050 64.161 63.100 0.018 0.000 0.832 93 P CB -0.059 31.657 31.700 0.026 0.000 0.787 94 L N -0.698 120.507 121.223 -0.030 0.000 2.017 94 L HA -0.156 4.201 4.340 0.029 0.000 0.208 94 L C 2.102 178.945 176.870 -0.046 0.000 1.073 94 L CA 1.880 56.646 54.840 -0.123 0.000 0.745 94 L CB -1.398 40.527 42.059 -0.224 0.000 0.894 94 L HN -0.128 nan 8.230 nan 0.000 0.432 95 L N -0.656 120.578 121.223 0.019 0.000 2.079 95 L HA -0.242 4.116 4.340 0.029 0.000 0.210 95 L C 2.628 179.535 176.870 0.061 0.000 1.081 95 L CA 1.598 56.476 54.840 0.063 0.000 0.752 95 L CB -0.741 41.360 42.059 0.070 0.000 0.896 95 L HN 0.297 nan 8.230 nan 0.000 0.433 96 K N 0.282 120.707 120.400 0.041 0.000 2.026 96 K HA -0.149 4.188 4.320 0.029 0.000 0.208 96 K C 2.130 178.779 176.600 0.083 0.000 1.048 96 K CA 1.203 57.518 56.287 0.048 0.000 0.929 96 K CB -0.282 32.238 32.500 0.033 0.000 0.713 96 K HN 0.221 nan 8.250 nan 0.000 0.439 97 L N 0.649 121.928 121.223 0.094 0.000 2.042 97 L HA -0.206 4.151 4.340 0.029 0.000 0.210 97 L C 2.616 179.602 176.870 0.192 0.000 1.076 97 L CA 1.195 56.141 54.840 0.177 0.000 0.749 97 L CB -0.629 41.472 42.059 0.070 0.000 0.893 97 L HN 0.233 nan 8.230 nan 0.000 0.432 98 A N -0.017 122.883 122.820 0.133 0.000 1.972 98 A HA -0.238 4.100 4.320 0.029 0.000 0.219 98 A C 2.454 180.148 177.584 0.183 0.000 1.169 98 A CA 1.812 53.974 52.037 0.208 0.000 0.635 98 A CB -0.544 18.606 19.000 0.251 0.000 0.810 98 A HN 0.404 nan 8.150 nan 0.000 0.446 99 R N -0.480 120.102 120.500 0.136 0.000 2.055 99 R HA -0.120 4.238 4.340 0.029 0.000 0.226 99 R C 1.324 177.637 176.300 0.022 0.000 1.135 99 R CA 1.695 57.846 56.100 0.084 0.000 0.959 99 R CB -0.349 29.992 30.300 0.068 0.000 0.854 99 R HN 0.369 nan 8.270 nan 0.000 0.431 100 D N -0.472 119.940 120.400 0.019 0.000 2.117 100 D HA -0.140 4.517 4.640 0.029 0.000 0.198 100 D C 1.658 177.850 176.300 -0.180 0.000 0.982 100 D CA 1.407 55.352 54.000 -0.091 0.000 0.828 100 D CB -0.206 40.514 40.800 -0.134 0.000 0.967 100 D HN 0.327 nan 8.370 nan 0.000 0.464 101 Y N 0.317 120.591 120.300 -0.043 0.000 2.343 101 Y HA 0.092 4.660 4.550 0.029 0.000 0.294 101 Y C 2.538 178.369 175.900 -0.115 0.000 1.122 101 Y CA 0.718 58.784 58.100 -0.057 0.000 1.173 101 Y CB 0.139 38.580 38.460 -0.033 0.000 1.077 101 Y HN -0.158 nan 8.280 nan 0.000 0.542 102 S N -1.496 114.199 115.700 -0.010 0.000 2.503 102 S HA 0.196 4.684 4.470 0.029 0.000 0.217 102 S C 1.732 176.027 174.600 -0.509 0.000 0.999 102 S CA 0.699 58.702 58.200 -0.329 0.000 0.914 102 S CB 0.101 62.997 63.200 -0.507 0.000 0.782 102 S HN 0.677 nan 8.310 nan 0.000 0.520 103 G N 1.303 109.950 108.800 -0.256 0.000 2.179 103 G HA2 -0.264 3.713 3.960 0.029 0.000 0.260 103 G HA3 -0.264 3.713 3.960 0.029 0.000 0.260 103 G C 0.059 174.918 174.900 -0.068 0.000 0.977 103 G CA -0.361 44.639 45.100 -0.166 0.000 0.641 103 G HN 0.522 nan 8.290 nan 0.000 0.533 104 F N 1.873 121.853 119.950 0.049 0.000 2.494 104 F HA 0.367 4.911 4.527 0.029 0.000 0.369 104 F C 1.302 177.129 175.800 0.045 0.000 1.098 104 F CA -0.092 57.938 58.000 0.049 0.000 1.154 104 F CB 0.814 39.851 39.000 0.062 0.000 1.103 104 F HN 0.211 nan 8.300 nan 0.000 0.549 105 D N -0.343 120.195 120.400 0.230 0.000 2.398 105 D HA 0.069 4.726 4.640 0.029 0.000 0.210 105 D C 0.363 176.732 176.300 0.115 0.000 1.094 105 D CA -0.030 54.054 54.000 0.139 0.000 0.839 105 D CB 0.277 41.132 40.800 0.091 0.000 0.963 105 D HN 0.285 nan 8.370 nan 0.000 0.506 106 S N -0.486 115.280 115.700 0.110 0.000 2.627 106 S HA 0.666 5.153 4.470 0.029 0.000 0.283 106 S C -1.094 173.516 174.600 0.017 0.000 1.127 106 S CA -1.010 57.221 58.200 0.052 0.000 0.863 106 S CB 1.443 64.643 63.200 0.001 0.000 1.121 106 S HN 0.086 nan 8.310 nan 0.000 0.479 107 I N 2.357 122.922 120.570 -0.008 0.000 2.378 107 I HA 0.365 4.553 4.170 0.029 0.000 0.291 107 I C 1.170 177.152 176.117 -0.226 0.000 0.992 107 I CA -0.498 60.802 61.300 0.000 0.000 1.154 107 I CB 1.945 40.059 38.000 0.191 0.000 1.315 107 I HN 0.903 nan 8.210 nan 0.000 0.448 108 Q N 4.232 123.941 119.800 -0.152 0.000 2.165 108 Q HA 0.029 4.386 4.340 0.029 0.000 0.197 108 Q C 0.110 176.101 176.000 -0.015 0.000 0.952 108 Q CA 0.695 56.386 55.803 -0.186 0.000 0.848 108 Q CB 0.544 29.239 28.738 -0.072 0.000 0.931 108 Q HN 0.785 nan 8.270 nan 0.000 0.470 109 S N -1.128 114.631 115.700 0.099 0.000 2.536 109 S HA 0.574 5.061 4.470 0.029 0.000 0.271 109 S C -1.301 173.257 174.600 -0.070 0.000 1.134 109 S CA -0.941 57.308 58.200 0.083 0.000 0.897 109 S CB 1.475 64.701 63.200 0.045 0.000 1.094 109 S HN 0.266 nan 8.310 nan 0.000 0.473 110 F N 2.324 121.966 119.950 -0.514 0.000 2.561 110 F HA 0.796 5.340 4.527 0.029 0.000 0.313 110 F C -2.264 173.141 175.800 -0.658 0.000 1.126 110 F CA -0.953 56.796 58.000 -0.418 0.000 0.918 110 F CB 1.269 40.114 39.000 -0.260 0.000 1.199 110 F HN 0.694 nan 8.300 nan 0.000 0.444 111 F N 6.495 126.141 119.950 -0.507 0.000 2.557 111 F HA 0.380 4.924 4.527 0.029 0.000 0.316 111 F C -1.599 173.969 175.800 -0.387 0.000 1.141 111 F CA -1.021 56.801 58.000 -0.296 0.000 0.922 111 F CB 1.719 40.596 39.000 -0.205 0.000 1.194 111 F HN 0.428 nan 8.300 nan 0.000 0.443 112 Y N 3.218 123.498 120.300 -0.033 0.000 2.338 112 Y HA 0.689 5.256 4.550 0.028 0.000 0.333 112 Y C -0.697 175.210 175.900 0.012 0.000 0.968 112 Y CA -0.878 57.223 58.100 0.002 0.000 1.123 112 Y CB 1.566 40.118 38.460 0.154 0.000 1.165 112 Y HN 0.624 nan 8.280 nan 0.000 0.452 113 S N 6.205 121.409 115.700 -0.826 0.000 2.618 113 S HA 0.985 5.473 4.470 0.029 0.000 0.277 113 S C -1.288 172.891 174.600 -0.702 0.000 1.138 113 S CA -1.083 56.644 58.200 -0.789 0.000 0.844 113 S CB 2.840 65.761 63.200 -0.464 0.000 1.127 113 S HN 1.025 nan 8.310 nan 0.000 0.474 114 R N 0.008 120.131 120.500 -0.629 0.000 2.824 114 R HA 0.473 4.831 4.340 0.029 0.000 0.267 114 R C -1.699 174.461 176.300 -0.234 0.000 1.035 114 R CA -1.042 54.865 56.100 -0.321 0.000 0.887 114 R CB 0.897 30.960 30.300 -0.394 0.000 1.262 114 R HN 0.731 nan 8.270 nan 0.000 0.487 115 K N 1.313 121.697 120.400 -0.026 0.000 2.107 115 K HA 0.147 4.485 4.320 0.029 0.000 0.251 115 K C -0.422 176.052 176.600 -0.210 0.000 1.012 115 K CA -0.357 55.938 56.287 0.014 0.000 0.920 115 K CB 0.570 33.147 32.500 0.129 0.000 1.033 115 K HN 0.779 nan 8.250 nan 0.000 0.478 116 N N 0.553 119.156 118.700 -0.161 0.000 2.454 116 N HA 0.006 4.764 4.740 0.029 0.000 0.254 116 N C -0.802 174.647 175.510 -0.101 0.000 1.228 116 N CA -0.175 52.815 53.050 -0.100 0.000 0.900 116 N CB 0.279 38.757 38.487 -0.016 0.000 1.089 116 N HN 0.225 nan 8.380 nan 0.000 0.449 117 F N 0.596 120.570 119.950 0.040 0.000 2.406 117 F HA 0.181 4.725 4.527 0.029 0.000 0.327 117 F C 1.863 177.638 175.800 -0.041 0.000 1.153 117 F CA -0.871 57.108 58.000 -0.036 0.000 1.218 117 F CB 0.777 39.757 39.000 -0.034 0.000 1.215 117 F HN 0.454 nan 8.300 nan 0.000 0.570 118 M N 0.554 120.237 119.600 0.138 0.000 2.193 118 M HA -0.027 4.470 4.480 0.029 0.000 0.265 118 M C 0.151 176.443 176.300 -0.014 0.000 1.071 118 M CA 1.763 57.086 55.300 0.037 0.000 1.140 118 M CB 0.002 32.593 32.600 -0.015 0.000 1.369 118 M HN 0.371 nan 8.290 nan 0.000 0.423 119 K N -0.365 119.977 120.400 -0.095 0.000 2.752 119 K HA 0.245 4.583 4.320 0.029 0.000 0.199 119 K C -2.232 174.297 176.600 -0.119 0.000 1.069 119 K CA -1.294 54.878 56.287 -0.193 0.000 1.033 119 K CB 1.414 33.546 32.500 -0.614 0.000 1.229 119 K HN -0.177 nan 8.250 nan 0.000 0.572 120 P HA -0.151 nan 4.420 nan 0.000 0.218 120 P C 0.843 178.181 177.300 0.062 0.000 1.148 120 P CA 1.194 64.362 63.100 0.113 0.000 0.822 120 P CB 0.373 32.198 31.700 0.208 0.000 0.784 121 S N -1.530 114.232 115.700 0.104 0.000 2.419 121 S HA -0.164 4.323 4.470 0.029 0.000 0.233 121 S C 1.472 176.152 174.600 0.132 0.000 1.016 121 S CA 1.127 59.402 58.200 0.125 0.000 0.974 121 S CB -1.016 62.274 63.200 0.150 0.000 0.786 121 S HN 0.351 nan 8.310 nan 0.000 0.492 122 H N 1.220 120.232 119.070 -0.097 0.000 2.524 122 H HA 0.216 4.787 4.556 0.026 0.000 0.282 122 H C 0.962 176.197 175.328 -0.155 0.000 1.016 122 H CA 0.447 56.420 56.048 -0.125 0.000 1.270 122 H CB -0.071 29.595 29.762 -0.160 0.000 1.394 122 H HN 0.289 nan 8.280 nan 0.000 0.568 123 Q N 0.192 119.951 119.800 -0.068 0.000 2.368 123 Q HA 0.375 4.732 4.340 0.029 0.000 0.237 123 Q C 0.804 176.786 176.000 -0.031 0.000 0.987 123 Q CA -0.062 55.666 55.803 -0.126 0.000 0.896 123 Q CB 1.382 29.992 28.738 -0.212 0.000 1.241 123 Q HN 0.411 nan 8.270 nan 0.000 0.485 124 G N -0.085 108.710 108.800 -0.009 0.000 2.552 124 G HA2 0.314 4.291 3.960 0.029 0.000 0.324 124 G HA3 0.314 4.291 3.960 0.029 0.000 0.324 124 G C -1.316 173.617 174.900 0.054 0.000 1.217 124 G CA -0.538 44.582 45.100 0.033 0.000 0.989 124 G HN 0.521 nan 8.290 nan 0.000 0.490 125 Y N 1.522 121.791 120.300 -0.051 0.000 2.610 125 Y HA 0.317 4.884 4.550 0.028 0.000 0.332 125 Y C -1.435 174.339 175.900 -0.209 0.000 1.201 125 Y CA -1.302 56.733 58.100 -0.109 0.000 1.465 125 Y CB 1.411 39.825 38.460 -0.077 0.000 1.283 125 Y HN 0.258 nan 8.280 nan 0.000 0.563 126 P HA 0.130 nan 4.420 nan 0.000 0.241 126 P C -0.709 176.060 177.300 -0.886 0.000 1.783 126 P CA 0.365 62.575 63.100 -1.482 0.000 1.052 126 P CB 0.091 30.624 31.700 -1.944 0.000 1.594 127 H N -0.291 118.621 119.070 -0.265 0.000 2.486 127 H HA 0.306 4.880 4.556 0.029 0.000 0.284 127 H C 1.400 176.773 175.328 0.075 0.000 1.103 127 H CA -0.203 55.819 56.048 -0.044 0.000 1.089 127 H CB 0.462 30.232 29.762 0.013 0.000 1.603 127 H HN 0.183 nan 8.280 nan 0.000 0.557 128 R N 1.149 121.708 120.500 0.098 0.000 2.189 128 R HA -0.058 4.299 4.340 0.029 0.000 0.218 128 R C -0.186 176.202 176.300 0.147 0.000 1.074 128 R CA 0.923 57.090 56.100 0.113 0.000 0.991 128 R CB 0.164 30.512 30.300 0.079 0.000 0.883 128 R HN 0.476 nan 8.270 nan 0.000 0.457 129 N N -3.765 115.010 118.700 0.125 0.000 3.322 129 N HA -0.066 4.691 4.740 0.029 0.000 0.233 129 N C -0.312 175.224 175.510 0.043 0.000 1.399 129 N CA -0.697 52.405 53.050 0.087 0.000 0.894 129 N CB -0.167 38.351 38.487 0.051 0.000 1.440 129 N HN -0.284 nan 8.380 nan 0.000 0.503 130 F N 0.557 120.329 119.950 -0.296 0.000 2.161 130 F HA -0.047 4.498 4.527 0.029 0.000 0.300 130 F C 2.132 177.814 175.800 -0.196 0.000 1.089 130 F CA 1.721 59.495 58.000 -0.376 0.000 1.282 130 F CB -0.264 38.221 39.000 -0.858 0.000 1.010 130 F HN 0.621 nan 8.300 nan 0.000 0.485 131 Q N 0.027 119.707 119.800 -0.200 0.000 2.135 131 Q HA -0.262 4.096 4.340 0.029 0.000 0.204 131 Q C 2.257 178.147 176.000 -0.183 0.000 0.981 131 Q CA 1.854 57.519 55.803 -0.231 0.000 0.856 131 Q CB -0.333 28.332 28.738 -0.122 0.000 0.902 131 Q HN 0.618 nan 8.270 nan 0.000 0.425 132 E N 0.472 120.600 120.200 -0.119 0.000 2.106 132 E HA -0.179 4.189 4.350 0.029 0.000 0.192 132 E C 1.536 178.026 176.600 -0.183 0.000 0.984 132 E CA 0.889 57.234 56.400 -0.093 0.000 0.806 132 E CB 0.195 29.862 29.700 -0.055 0.000 0.750 132 E HN 0.360 nan 8.360 nan 0.000 0.458 133 E N 0.277 120.336 120.200 -0.235 0.000 2.072 133 E HA -0.156 4.211 4.350 0.029 0.000 0.191 133 E C 2.153 178.556 176.600 -0.327 0.000 0.985 133 E CA 1.062 57.280 56.400 -0.304 0.000 0.801 133 E CB -0.023 29.618 29.700 -0.099 0.000 0.750 133 E HN 0.357 nan 8.360 nan 0.000 0.452 134 I N 1.426 121.751 120.570 -0.407 0.000 2.179 134 I HA -0.255 3.932 4.170 0.029 0.000 0.242 134 I C 2.267 178.285 176.117 -0.165 0.000 1.088 134 I CA 1.047 62.154 61.300 -0.321 0.000 1.357 134 I CB -0.199 37.554 38.000 -0.411 0.000 1.051 134 I HN 0.054 nan 8.210 nan 0.000 0.409 135 E N 0.299 120.415 120.200 -0.141 0.000 2.204 135 E HA -0.212 4.155 4.350 0.029 0.000 0.194 135 E C 1.982 178.538 176.600 -0.074 0.000 0.989 135 E CA 1.123 57.474 56.400 -0.082 0.000 0.824 135 E CB -0.322 29.346 29.700 -0.053 0.000 0.756 135 E HN 0.471 nan 8.360 nan 0.000 0.477 136 F N 1.163 120.971 119.950 -0.236 0.000 2.113 136 F HA -0.106 4.439 4.527 0.030 0.000 0.297 136 F C 2.128 177.753 175.800 -0.292 0.000 1.103 136 F CA 1.044 58.890 58.000 -0.257 0.000 1.248 136 F CB -0.097 38.665 39.000 -0.397 0.000 0.999 136 F HN -0.095 nan 8.300 nan 0.000 0.475 137 L N 0.127 121.248 121.223 -0.171 0.000 2.156 137 L HA -0.199 4.159 4.340 0.029 0.000 0.208 137 L C 1.996 178.747 176.870 -0.199 0.000 1.095 137 L CA 0.814 55.467 54.840 -0.311 0.000 0.770 137 L CB -0.746 40.833 42.059 -0.800 0.000 0.914 137 L HN 0.133 nan 8.230 nan 0.000 0.439 138 N N 0.315 118.949 118.700 -0.110 0.000 2.289 138 N HA -0.126 4.631 4.740 0.029 0.000 0.184 138 N C 1.773 177.206 175.510 -0.128 0.000 1.016 138 N CA 1.313 54.349 53.050 -0.023 0.000 0.872 138 N CB -0.128 38.346 38.487 -0.021 0.000 0.973 138 N HN 0.295 nan 8.380 nan 0.000 0.433 139 A N 0.049 122.727 122.820 -0.237 0.000 2.066 139 A HA 0.060 4.397 4.320 0.029 0.000 0.218 139 A C 2.110 179.482 177.584 -0.352 0.000 1.157 139 A CA 0.606 52.475 52.037 -0.279 0.000 0.670 139 A CB -0.230 18.566 19.000 -0.341 0.000 0.804 139 A HN 0.217 nan 8.150 nan 0.000 0.453 140 I N -2.518 117.763 120.570 -0.481 0.000 2.628 140 I HA 0.128 4.315 4.170 0.029 0.000 0.255 140 I C -0.064 175.614 176.117 -0.731 0.000 1.119 140 I CA 0.405 61.282 61.300 -0.705 0.000 1.448 140 I CB 0.103 37.482 38.000 -1.035 0.000 1.133 140 I HN 0.168 nan 8.210 nan 0.000 0.438 141 F N 1.349 121.194 119.950 -0.175 0.000 2.532 141 F HA 0.368 4.912 4.527 0.028 0.000 0.321 141 F C -1.691 174.049 175.800 -0.101 0.000 1.089 141 F CA -1.846 56.071 58.000 -0.139 0.000 0.926 141 F CB 1.241 40.140 39.000 -0.168 0.000 1.168 141 F HN -0.252 nan 8.300 nan 0.000 0.459 142 P HA -0.016 nan 4.420 nan 0.000 0.245 142 P C -0.093 177.193 177.300 -0.023 0.000 1.199 142 P CA 0.712 63.822 63.100 0.018 0.000 0.807 142 P CB 0.294 31.999 31.700 0.008 0.000 1.002 143 N N 0.274 118.940 118.700 -0.057 0.000 2.538 143 N HA 0.157 4.915 4.740 0.029 0.000 0.291 143 N C 0.417 175.767 175.510 -0.267 0.000 1.323 143 N CA -0.457 52.492 53.050 -0.169 0.000 0.934 143 N CB -0.361 37.982 38.487 -0.240 0.000 1.255 143 N HN -0.140 nan 8.380 nan 0.000 0.509 144 G N -0.368 108.307 108.800 -0.208 0.000 2.415 144 G HA2 0.576 4.553 3.960 0.029 0.000 0.269 144 G HA3 0.576 4.553 3.960 0.029 0.000 0.269 144 G C -0.802 173.721 174.900 -0.629 0.000 1.209 144 G CA -0.485 44.329 45.100 -0.476 0.000 0.835 144 G HN 0.472 nan 8.290 nan 0.000 0.534 145 A N 1.017 123.337 122.820 -0.833 0.000 2.335 145 A HA 0.833 5.170 4.320 0.029 0.000 0.304 145 A C 0.046 177.123 177.584 -0.845 0.000 1.118 145 A CA -0.155 51.458 52.037 -0.707 0.000 0.757 145 A CB 1.378 20.098 19.000 -0.467 0.000 1.188 145 A HN 1.701 nan 8.150 nan 0.000 0.460 146 A N 1.979 124.319 122.820 -0.801 0.000 2.337 146 A HA 0.891 5.228 4.320 0.029 0.000 0.329 146 A C -1.182 176.041 177.584 -0.601 0.000 1.146 146 A CA -0.362 51.428 52.037 -0.412 0.000 0.800 146 A CB 0.633 19.527 19.000 -0.177 0.000 1.220 146 A HN 0.845 nan 8.150 nan 0.000 0.472 147 Y N -0.738 119.634 120.300 0.119 0.000 2.588 147 Y HA 0.599 5.166 4.550 0.028 0.000 0.343 147 Y C -0.188 175.735 175.900 0.039 0.000 1.065 147 Y CA -0.805 57.330 58.100 0.059 0.000 1.038 147 Y CB 2.149 40.603 38.460 -0.009 0.000 1.297 147 Y HN 0.797 nan 8.280 nan 0.000 0.467 148 C N 4.615 124.021 119.300 0.177 0.000 2.383 148 C HA 0.689 5.166 4.460 0.029 0.000 0.330 148 C C -1.195 173.718 174.990 -0.128 0.000 1.168 148 C CA -0.773 58.210 59.018 -0.058 0.000 1.374 148 C CB -0.770 26.986 27.740 0.027 0.000 2.014 148 C HN 0.705 nan 8.230 nan 0.000 0.439 149 M N 5.792 125.220 119.600 -0.286 0.000 2.180 149 M HA 0.579 5.076 4.480 0.029 0.000 0.350 149 M C 0.653 176.400 176.300 -0.921 0.000 1.125 149 M CA 0.513 55.574 55.300 -0.399 0.000 1.031 149 M CB 0.855 33.319 32.600 -0.227 0.000 1.623 149 M HN 1.170 nan 8.290 nan 0.000 0.451 150 G N 2.630 111.078 108.800 -0.587 0.000 2.566 150 G HA2 -0.152 3.825 3.960 0.029 0.000 0.599 150 G HA3 -0.152 3.825 3.960 0.029 0.000 0.599 150 G C -0.875 173.920 174.900 -0.175 0.000 1.292 150 G CA -0.979 43.881 45.100 -0.399 0.000 0.922 150 G HN 0.774 nan 8.290 nan 0.000 0.514 151 R N 0.481 120.948 120.500 -0.054 0.000 2.345 151 R HA 0.359 4.716 4.340 0.029 0.000 0.331 151 R C 2.153 178.418 176.300 -0.057 0.000 1.067 151 R CA 0.033 56.115 56.100 -0.029 0.000 0.962 151 R CB -0.175 30.134 30.300 0.014 0.000 0.987 151 R HN 0.540 nan 8.270 nan 0.000 0.451 152 M N 2.397 121.967 119.600 -0.050 0.000 2.144 152 M HA -0.240 4.257 4.480 0.029 0.000 0.260 152 M C 1.474 177.783 176.300 0.015 0.000 1.067 152 M CA 1.716 57.001 55.300 -0.026 0.000 1.095 152 M CB -0.274 32.341 32.600 0.026 0.000 1.365 152 M HN 0.573 nan 8.290 nan 0.000 0.406 153 N N -0.754 117.959 118.700 0.022 0.000 2.383 153 N HA 0.019 4.776 4.740 0.029 0.000 0.192 153 N C 0.483 176.014 175.510 0.035 0.000 1.141 153 N CA 0.340 53.411 53.050 0.036 0.000 0.851 153 N CB 0.380 38.888 38.487 0.034 0.000 0.976 153 N HN 0.184 nan 8.380 nan 0.000 0.465 154 S N -0.203 115.511 115.700 0.024 0.000 4.205 154 S HA 0.234 4.721 4.470 0.029 0.000 0.268 154 S C -1.617 173.000 174.600 0.028 0.000 1.082 154 S CA -0.580 57.640 58.200 0.033 0.000 1.431 154 S CB -0.074 63.148 63.200 0.036 0.000 1.370 154 S HN 0.095 nan 8.310 nan 0.000 0.740 155 D N 1.286 121.718 120.400 0.052 0.000 2.339 155 D HA 0.458 5.115 4.640 0.029 0.000 0.256 155 D C -0.029 176.313 176.300 0.071 0.000 1.214 155 D CA 0.087 54.136 54.000 0.080 0.000 0.877 155 D CB 0.279 41.156 40.800 0.128 0.000 1.111 155 D HN 0.705 nan 8.370 nan 0.000 0.478 156 C N 1.241 120.500 119.300 -0.069 0.000 3.318 156 C HA 0.819 5.296 4.460 0.029 0.000 0.329 156 C C -1.604 173.181 174.990 -0.342 0.000 1.449 156 C CA -1.219 57.602 59.018 -0.328 0.000 1.397 156 C CB 0.580 28.019 27.740 -0.501 0.000 1.810 156 C HN 0.736 nan 8.230 nan 0.000 0.449 157 W N 0.935 121.733 121.300 -0.837 0.000 2.900 157 W HA 0.677 5.354 4.660 0.027 0.000 0.336 157 W C -1.938 174.142 176.519 -0.731 0.000 1.064 157 W CA -0.870 56.096 57.345 -0.630 0.000 1.237 157 W CB 1.051 30.306 29.460 -0.342 0.000 1.391 157 W HN 0.785 nan 8.180 nan 0.000 0.468 158 Y N 6.392 126.139 120.300 -0.922 0.000 2.342 158 Y HA 0.639 5.206 4.550 0.028 0.000 0.334 158 Y C -0.218 174.884 175.900 -1.330 0.000 1.067 158 Y CA -1.096 56.280 58.100 -1.207 0.000 1.128 158 Y CB 1.623 39.074 38.460 -1.681 0.000 1.200 158 Y HN 0.308 nan 8.280 nan 0.000 0.464 159 L N 4.212 125.018 121.223 -0.694 0.000 2.431 159 L HA 0.535 4.892 4.340 0.029 0.000 0.266 159 L C -2.166 174.825 176.870 0.203 0.000 0.978 159 L CA -0.944 53.617 54.840 -0.466 0.000 0.822 159 L CB 1.683 43.303 42.059 -0.731 0.000 1.310 159 L HN 0.630 nan 8.230 nan 0.000 0.409 160 Y N 3.360 123.780 120.300 0.200 0.000 2.361 160 Y HA 0.707 5.275 4.550 0.029 0.000 0.337 160 Y C -0.591 175.484 175.900 0.293 0.000 0.965 160 Y CA -0.145 58.136 58.100 0.302 0.000 1.091 160 Y CB 1.909 40.629 38.460 0.433 0.000 1.182 160 Y HN 0.793 nan 8.280 nan 0.000 0.450 161 T N 5.575 120.172 114.554 0.072 0.000 2.838 161 T HA 0.603 4.970 4.350 0.029 0.000 0.292 161 T C -1.615 173.002 174.700 -0.139 0.000 1.113 161 T CA -0.686 61.513 62.100 0.165 0.000 1.008 161 T CB 0.960 69.988 68.868 0.267 0.000 1.259 161 T HN 0.593 nan 8.240 nan 0.000 0.520 162 L N 2.385 123.510 121.223 -0.165 0.000 2.317 162 L HA 0.481 4.838 4.340 0.029 0.000 0.281 162 L C -0.530 176.028 176.870 -0.519 0.000 1.024 162 L CA -0.904 53.620 54.840 -0.526 0.000 0.810 162 L CB 1.547 43.065 42.059 -0.901 0.000 1.240 162 L HN 0.607 nan 8.230 nan 0.000 0.427 163 D N 2.694 122.791 120.400 -0.505 0.000 2.380 163 D HA 0.329 4.987 4.640 0.029 0.000 0.230 163 D C -0.660 175.425 176.300 -0.358 0.000 1.154 163 D CA -0.009 53.815 54.000 -0.293 0.000 0.859 163 D CB 0.438 41.134 40.800 -0.174 0.000 1.045 163 D HN 0.019 nan 8.370 nan 0.000 0.495 175 Q N 1.015 120.793 119.800 -0.037 0.000 2.416 175 Q HA 0.681 5.038 4.340 0.029 0.000 0.281 175 Q C -1.477 174.515 176.000 -0.013 0.000 1.067 175 Q CA -0.597 55.140 55.803 -0.109 0.000 0.809 175 Q CB 1.685 30.396 28.738 -0.046 0.000 1.418 175 Q HN 0.499 nan 8.270 nan 0.000 0.411 176 T N 1.772 116.305 114.554 -0.034 0.000 3.071 176 T HA 0.518 4.886 4.350 0.029 0.000 0.311 176 T C -1.323 173.256 174.700 -0.201 0.000 1.042 176 T CA -0.552 61.509 62.100 -0.065 0.000 1.028 176 T CB 1.251 70.152 68.868 0.054 0.000 1.068 176 T HN 0.564 nan 8.240 nan 0.000 0.451 177 L N 2.825 123.881 121.223 -0.278 0.000 2.341 177 L HA 0.727 5.085 4.340 0.029 0.000 0.278 177 L C -0.788 175.992 176.870 -0.149 0.000 1.005 177 L CA -0.157 54.496 54.840 -0.312 0.000 0.818 177 L CB 1.470 43.253 42.059 -0.459 0.000 1.259 177 L HN 0.621 nan 8.230 nan 0.000 0.418 178 E N 5.611 125.738 120.200 -0.122 0.000 2.248 178 E HA 0.542 4.909 4.350 0.029 0.000 0.267 178 E C -1.329 175.266 176.600 -0.008 0.000 0.877 178 E CA -0.513 55.862 56.400 -0.041 0.000 0.759 178 E CB 2.578 32.232 29.700 -0.076 0.000 1.182 178 E HN 0.534 nan 8.360 nan 0.000 0.418 179 I N 3.990 124.615 120.570 0.092 0.000 2.439 179 I HA 0.272 4.460 4.170 0.029 0.000 0.283 179 I C -0.873 175.240 176.117 -0.007 0.000 1.023 179 I CA -0.514 60.805 61.300 0.032 0.000 1.100 179 I CB 0.961 38.932 38.000 -0.047 0.000 1.238 179 I HN 0.285 nan 8.210 nan 0.000 0.445 180 L N 6.992 128.221 121.223 0.009 0.000 2.276 180 L HA 0.584 4.941 4.340 0.029 0.000 0.286 180 L C -0.396 176.429 176.870 -0.075 0.000 1.024 180 L CA -0.307 54.503 54.840 -0.049 0.000 0.826 180 L CB 1.085 43.264 42.059 0.200 0.000 1.211 180 L HN 0.545 nan 8.230 nan 0.000 0.422 181 M N 2.011 121.396 119.600 -0.358 0.000 2.404 181 M HA 0.556 5.053 4.480 0.029 0.000 0.338 181 M C -0.341 175.850 176.300 -0.183 0.000 1.150 181 M CA -0.109 55.079 55.300 -0.186 0.000 1.016 181 M CB 2.290 34.742 32.600 -0.247 0.000 1.672 181 M HN 0.473 nan 8.290 nan 0.000 0.448 182 S N 0.121 115.872 115.700 0.086 0.000 2.704 182 S HA 0.409 4.896 4.470 0.029 0.000 0.296 182 S C -0.919 173.779 174.600 0.163 0.000 1.138 182 S CA -1.008 57.301 58.200 0.182 0.000 0.875 182 S CB 1.614 64.977 63.200 0.272 0.000 1.151 182 S HN 0.780 nan 8.310 nan 0.000 0.500 183 E N 0.469 120.766 120.200 0.161 0.000 2.210 183 E HA -0.214 4.153 4.350 0.029 0.000 0.201 183 E C -1.023 175.655 176.600 0.130 0.000 1.339 183 E CA 0.078 56.560 56.400 0.137 0.000 0.699 183 E CB -1.593 28.190 29.700 0.138 0.000 1.126 183 E HN 0.272 nan 8.360 nan 0.000 0.355 184 L N 0.741 122.035 121.223 0.119 0.000 2.453 184 L HA 0.133 4.491 4.340 0.029 0.000 0.261 184 L C 1.195 178.136 176.870 0.119 0.000 1.179 184 L CA 0.022 54.937 54.840 0.125 0.000 0.813 184 L CB 0.356 42.489 42.059 0.123 0.000 1.110 184 L HN 0.138 nan 8.230 nan 0.000 0.466 185 D N 2.294 122.768 120.400 0.122 0.000 2.472 185 D HA -0.028 4.630 4.640 0.029 0.000 0.248 185 D C -1.758 174.601 176.300 0.098 0.000 1.174 185 D CA -0.940 53.116 54.000 0.094 0.000 0.883 185 D CB 1.481 42.331 40.800 0.084 0.000 1.149 185 D HN 0.269 nan 8.370 nan 0.000 0.488 186 P HA -0.133 nan 4.420 nan 0.000 0.216 186 P C 0.933 178.262 177.300 0.048 0.000 1.150 186 P CA 1.404 64.539 63.100 0.058 0.000 0.837 186 P CB 0.171 31.886 31.700 0.025 0.000 0.786 187 A N -0.763 122.076 122.820 0.031 0.000 1.930 187 A HA -0.131 4.207 4.320 0.029 0.000 0.217 187 A C 2.310 179.908 177.584 0.022 0.000 1.175 187 A CA 1.603 53.645 52.037 0.009 0.000 0.627 187 A CB -1.621 17.376 19.000 -0.005 0.000 0.815 187 A HN 0.027 nan 8.150 nan 0.000 0.443 188 V N -0.039 119.915 119.914 0.065 0.000 2.358 188 V HA -0.253 3.885 4.120 0.029 0.000 0.246 188 V C 2.607 178.829 176.094 0.213 0.000 1.047 188 V CA 1.882 64.248 62.300 0.109 0.000 1.035 188 V CB -0.622 31.299 31.823 0.163 0.000 0.658 188 V HN 0.494 nan 8.190 nan 0.000 0.452 189 M N -0.243 119.516 119.600 0.264 0.000 2.296 189 M HA -0.137 4.360 4.480 0.029 0.000 0.265 189 M C 1.938 178.462 176.300 0.374 0.000 1.064 189 M CA 1.435 56.976 55.300 0.401 0.000 1.109 189 M CB -1.365 31.419 32.600 0.305 0.000 1.396 189 M HN 0.421 nan 8.290 nan 0.000 0.430 190 D N 0.379 120.879 120.400 0.166 0.000 2.218 190 D HA -0.174 4.483 4.640 0.029 0.000 0.204 190 D C 1.870 178.200 176.300 0.050 0.000 0.976 190 D CA 1.134 55.179 54.000 0.076 0.000 0.853 190 D CB 0.106 40.874 40.800 -0.054 0.000 0.939 190 D HN 0.443 nan 8.370 nan 0.000 0.481 191 Q N -1.176 118.528 119.800 -0.160 0.000 2.291 191 Q HA -0.104 4.253 4.340 0.029 0.000 0.206 191 Q C 0.675 176.316 176.000 -0.599 0.000 0.976 191 Q CA 0.719 56.234 55.803 -0.479 0.000 0.875 191 Q CB -0.067 28.142 28.738 -0.882 0.000 0.927 191 Q HN 0.437 nan 8.270 nan 0.000 0.450 192 F N -0.868 119.180 119.950 0.163 0.000 2.730 192 F HA 0.207 4.749 4.527 0.024 0.000 0.295 192 F C -0.419 175.450 175.800 0.115 0.000 1.143 192 F CA -0.508 57.573 58.000 0.135 0.000 1.367 192 F CB 0.339 39.397 39.000 0.096 0.000 0.970 192 F HN -0.086 nan 8.300 nan 0.000 0.514 193 Y N 0.396 120.776 120.300 0.133 0.000 2.352 193 Y HA 0.435 4.999 4.550 0.023 0.000 0.339 193 Y C 0.426 176.378 175.900 0.087 0.000 0.992 193 Y CA -1.606 56.566 58.100 0.121 0.000 1.100 193 Y CB 1.146 39.650 38.460 0.073 0.000 1.192 193 Y HN -0.061 nan 8.280 nan 0.000 0.458 194 M N 4.420 124.145 119.600 0.210 0.000 2.260 194 M HA 0.089 4.587 4.480 0.029 0.000 0.348 194 M C -0.651 175.724 176.300 0.125 0.000 1.342 194 M CA 1.127 56.514 55.300 0.146 0.000 1.040 194 M CB 0.162 32.832 32.600 0.117 0.000 1.810 194 M HN 0.529 nan 8.290 nan 0.000 0.453 195 K N 1.863 122.313 120.400 0.083 0.000 2.468 195 K HA 0.302 4.639 4.320 0.029 0.000 0.252 195 K C -1.442 175.181 176.600 0.038 0.000 0.932 195 K CA -1.057 55.263 56.287 0.055 0.000 0.794 195 K CB 1.772 34.293 32.500 0.036 0.000 1.241 195 K HN 0.503 nan 8.250 nan 0.000 0.428 196 D N 0.930 121.348 120.400 0.030 0.000 2.493 196 D HA 0.065 4.722 4.640 0.029 0.000 0.240 196 D C 1.305 177.615 176.300 0.016 0.000 1.142 196 D CA 1.584 55.597 54.000 0.023 0.000 0.872 196 D CB 0.882 41.693 40.800 0.018 0.000 1.173 196 D HN 0.833 nan 8.370 nan 0.000 0.467 197 G N 1.117 109.926 108.800 0.015 0.000 2.184 197 G HA2 -0.257 3.721 3.960 0.029 0.000 0.264 197 G HA3 -0.257 3.721 3.960 0.029 0.000 0.264 197 G C 0.208 175.115 174.900 0.011 0.000 0.975 197 G CA 0.288 45.395 45.100 0.011 0.000 0.642 197 G HN 0.506 nan 8.290 nan 0.000 0.536 198 V N 2.252 122.176 119.914 0.016 0.000 2.357 198 V HA 0.667 4.805 4.120 0.029 0.000 0.284 198 V C 0.832 176.945 176.094 0.031 0.000 1.018 198 V CA -0.005 62.305 62.300 0.017 0.000 0.841 198 V CB 1.213 33.042 31.823 0.010 0.000 0.991 198 V HN 0.709 nan 8.190 nan 0.000 0.437 199 T N 2.127 116.701 114.554 0.032 0.000 2.912 199 T HA 0.621 4.989 4.350 0.029 0.000 0.280 199 T C 1.384 176.130 174.700 0.076 0.000 0.989 199 T CA 0.091 62.217 62.100 0.043 0.000 0.995 199 T CB 1.858 70.744 68.868 0.031 0.000 1.077 199 T HN 0.675 nan 8.240 nan 0.000 0.531 200 A N 0.670 123.543 122.820 0.089 0.000 1.940 200 A HA -0.063 4.274 4.320 0.029 0.000 0.219 200 A C 2.341 180.031 177.584 0.176 0.000 1.176 200 A CA 2.009 54.144 52.037 0.163 0.000 0.631 200 A CB -0.985 18.064 19.000 0.081 0.000 0.814 200 A HN 0.976 nan 8.150 nan 0.000 0.446 201 K N -0.504 119.955 120.400 0.098 0.000 2.057 201 K HA -0.194 4.144 4.320 0.029 0.000 0.207 201 K C 1.378 178.027 176.600 0.083 0.000 1.049 201 K CA 1.681 58.019 56.287 0.086 0.000 0.931 201 K CB -0.184 32.345 32.500 0.049 0.000 0.714 201 K HN 0.406 nan 8.250 nan 0.000 0.440 202 D N 0.228 120.664 120.400 0.061 0.000 2.097 202 D HA -0.152 4.506 4.640 0.029 0.000 0.195 202 D C 1.983 178.300 176.300 0.029 0.000 0.989 202 D CA 1.164 55.186 54.000 0.036 0.000 0.827 202 D CB -0.332 40.480 40.800 0.019 0.000 0.966 202 D HN 0.037 nan 8.370 nan 0.000 0.456 203 V N 1.156 121.096 119.914 0.044 0.000 2.332 203 V HA -0.249 3.888 4.120 0.029 0.000 0.248 203 V C 2.526 178.635 176.094 0.025 0.000 1.055 203 V CA 1.991 64.285 62.300 -0.011 0.000 1.038 203 V CB -0.895 30.941 31.823 0.021 0.000 0.651 203 V HN 0.230 nan 8.190 nan 0.000 0.450 204 T N -0.475 114.171 114.554 0.152 0.000 2.720 204 T HA -0.263 4.104 4.350 0.029 0.000 0.268 204 T C 2.038 176.809 174.700 0.119 0.000 1.037 204 T CA 2.038 64.257 62.100 0.197 0.000 1.144 204 T CB -0.230 68.794 68.868 0.260 0.000 0.864 204 T HN 0.436 nan 8.240 nan 0.000 0.444 205 R N 0.894 121.443 120.500 0.082 0.000 2.057 205 R HA -0.030 4.327 4.340 0.029 0.000 0.229 205 R C 2.293 178.601 176.300 0.012 0.000 1.136 205 R CA 1.435 57.567 56.100 0.053 0.000 0.952 205 R CB -0.089 30.236 30.300 0.042 0.000 0.848 205 R HN 0.428 nan 8.270 nan 0.000 0.430 206 E N 0.266 120.459 120.200 -0.012 0.000 2.204 206 E HA -0.138 4.229 4.350 0.029 0.000 0.195 206 E C 1.826 178.380 176.600 -0.076 0.000 0.990 206 E CA 1.488 57.860 56.400 -0.046 0.000 0.821 206 E CB 0.070 29.735 29.700 -0.058 0.000 0.750 206 E HN 0.457 nan 8.360 nan 0.000 0.477 207 S N -0.917 114.733 115.700 -0.084 0.000 2.489 207 S HA 0.074 4.561 4.470 0.029 0.000 0.228 207 S C 1.750 176.284 174.600 -0.110 0.000 0.995 207 S CA 0.533 58.667 58.200 -0.110 0.000 0.934 207 S CB 0.345 63.514 63.200 -0.051 0.000 0.771 207 S HN 0.383 nan 8.310 nan 0.000 0.522 208 G N 0.989 109.751 108.800 -0.063 0.000 2.176 208 G HA2 -0.235 3.742 3.960 0.029 0.000 0.232 208 G HA3 -0.235 3.742 3.960 0.029 0.000 0.232 208 G C 0.625 175.507 174.900 -0.030 0.000 0.986 208 G CA 0.230 45.288 45.100 -0.069 0.000 0.643 208 G HN 0.514 nan 8.290 nan 0.000 0.522 209 I N 0.226 120.815 120.570 0.032 0.000 2.179 209 I HA -0.159 4.028 4.170 0.029 0.000 0.242 209 I C 2.802 179.123 176.117 0.340 0.000 1.088 209 I CA 1.857 63.271 61.300 0.190 0.000 1.357 209 I CB -0.319 37.846 38.000 0.276 0.000 1.051 209 I HN 0.308 nan 8.210 nan 0.000 0.409 210 R N 0.999 121.661 120.500 0.270 0.000 2.119 210 R HA -0.227 4.130 4.340 0.029 0.000 0.246 210 R C 1.204 177.666 176.300 0.270 0.000 1.146 210 R CA 2.081 58.364 56.100 0.306 0.000 0.962 210 R CB -0.223 30.184 30.300 0.179 0.000 0.863 210 R HN 0.360 nan 8.270 nan 0.000 0.442 211 D N 0.389 120.867 120.400 0.130 0.000 2.336 211 D HA -0.025 4.632 4.640 0.029 0.000 0.229 211 D C 1.637 177.917 176.300 -0.033 0.000 1.061 211 D CA 0.214 54.241 54.000 0.045 0.000 0.875 211 D CB 0.173 40.977 40.800 0.007 0.000 0.904 211 D HN 0.331 nan 8.370 nan 0.000 0.525 212 L N -0.148 121.047 121.223 -0.046 0.000 2.056 212 L HA -0.013 4.344 4.340 0.029 0.000 0.207 212 L C 1.059 177.712 176.870 -0.363 0.000 1.078 212 L CA 1.044 55.759 54.840 -0.208 0.000 0.749 212 L CB 0.105 42.046 42.059 -0.197 0.000 0.901 212 L HN -0.051 nan 8.230 nan 0.000 0.433 213 I N -0.204 120.054 120.570 -0.519 0.000 2.714 213 I HA 0.246 4.434 4.170 0.029 0.000 0.276 213 I C -2.390 173.649 176.117 -0.130 0.000 1.196 213 I CA -1.768 59.225 61.300 -0.511 0.000 1.068 213 I CB 1.334 38.651 38.000 -1.138 0.000 1.291 213 I HN -0.189 nan 8.210 nan 0.000 0.530 214 P HA 0.074 nan 4.420 nan 0.000 0.266 214 P C 0.957 178.297 177.300 0.068 0.000 1.193 214 P CA 0.726 63.846 63.100 0.035 0.000 0.770 214 P CB 0.603 32.301 31.700 -0.003 0.000 0.836 215 G N 0.642 109.500 108.800 0.097 0.000 2.143 215 G HA2 -0.209 3.768 3.960 0.029 0.000 0.248 215 G HA3 -0.209 3.768 3.960 0.029 0.000 0.248 215 G C 0.196 175.180 174.900 0.141 0.000 0.991 215 G CA -0.030 45.127 45.100 0.096 0.000 0.689 215 G HN 0.563 nan 8.290 nan 0.000 0.522 216 S N -1.109 114.724 115.700 0.222 0.000 2.617 216 S HA 0.632 5.119 4.470 0.029 0.000 0.283 216 S C 0.477 175.186 174.600 0.182 0.000 1.189 216 S CA -0.580 57.789 58.200 0.281 0.000 1.036 216 S CB 2.354 65.901 63.200 0.578 0.000 1.014 216 S HN 0.562 nan 8.310 nan 0.000 0.522 217 V N 3.449 123.444 119.914 0.136 0.000 2.432 217 V HA 0.353 4.490 4.120 0.029 0.000 0.271 217 V C -0.193 175.914 176.094 0.023 0.000 1.046 217 V CA -0.085 62.259 62.300 0.072 0.000 0.945 217 V CB 0.192 32.053 31.823 0.063 0.000 0.992 217 V HN 0.661 nan 8.190 nan 0.000 0.471 218 I N 4.132 124.698 120.570 -0.007 0.000 2.474 218 I HA 0.453 4.641 4.170 0.029 0.000 0.294 218 I C -0.831 175.236 176.117 -0.084 0.000 1.005 218 I CA -0.496 60.750 61.300 -0.089 0.000 1.113 218 I CB 2.179 40.134 38.000 -0.076 0.000 1.289 218 I HN 0.484 nan 8.210 nan 0.000 0.436 219 D N 5.402 125.722 120.400 -0.134 0.000 2.471 219 D HA 0.655 5.313 4.640 0.029 0.000 0.245 219 D C -1.045 175.146 176.300 -0.181 0.000 1.116 219 D CA -0.124 53.798 54.000 -0.130 0.000 0.853 219 D CB 1.656 42.375 40.800 -0.134 0.000 1.123 219 D HN 0.624 nan 8.370 nan 0.000 0.540 220 A N 2.721 125.442 122.820 -0.165 0.000 2.374 220 A HA 0.824 5.161 4.320 0.029 0.000 0.317 220 A C -0.517 176.913 177.584 -0.256 0.000 1.094 220 A CA -0.563 51.315 52.037 -0.264 0.000 0.765 220 A CB 1.713 20.626 19.000 -0.146 0.000 1.268 220 A HN 0.413 nan 8.150 nan 0.000 0.438 221 T N 2.831 117.151 114.554 -0.389 0.000 2.916 221 T HA 0.514 4.881 4.350 0.029 0.000 0.298 221 T C -0.651 173.882 174.700 -0.278 0.000 1.031 221 T CA -0.496 61.398 62.100 -0.343 0.000 0.993 221 T CB 1.166 69.748 68.868 -0.476 0.000 1.045 221 T HN 0.567 nan 8.240 nan 0.000 0.454 222 M N 3.003 122.520 119.600 -0.139 0.000 2.238 222 M HA 0.530 5.028 4.480 0.029 0.000 0.350 222 M C -0.974 175.276 176.300 -0.084 0.000 1.138 222 M CA -0.613 54.739 55.300 0.086 0.000 1.040 222 M CB 0.838 33.528 32.600 0.149 0.000 1.639 222 M HN 0.519 nan 8.290 nan 0.000 0.451 223 F N 1.278 121.271 119.950 0.071 0.000 2.411 223 F HA 0.363 4.908 4.527 0.028 0.000 0.324 223 F C 0.523 176.344 175.800 0.035 0.000 1.086 223 F CA -0.546 57.478 58.000 0.039 0.000 1.028 223 F CB 0.934 39.954 39.000 0.032 0.000 1.284 223 F HN 0.497 nan 8.300 nan 0.000 0.501 224 N N 1.851 120.689 118.700 0.230 0.000 2.426 224 N HA 0.308 5.066 4.740 0.029 0.000 0.275 224 N C -1.959 173.625 175.510 0.124 0.000 1.019 224 N CA -1.049 52.086 53.050 0.140 0.000 0.941 224 N CB 0.968 39.517 38.487 0.103 0.000 1.123 224 N HN 0.359 nan 8.380 nan 0.000 0.486 225 P HA 0.192 nan 4.420 nan 0.000 0.261 225 P C -0.647 176.687 177.300 0.057 0.000 1.268 225 P CA -0.007 63.155 63.100 0.103 0.000 0.833 225 P CB 0.061 31.839 31.700 0.131 0.000 1.231 226 C N -3.043 116.239 119.300 -0.030 0.000 3.318 226 C HA 0.934 5.411 4.460 0.029 0.000 0.322 226 C C -0.120 174.869 174.990 -0.003 0.000 1.398 226 C CA -0.188 58.703 59.018 -0.213 0.000 1.339 226 C CB 1.378 28.550 27.740 -0.946 0.000 1.668 226 C HN 0.494 nan 8.230 nan 0.000 0.462 227 G N -0.120 108.718 108.800 0.062 0.000 2.592 227 G HA2 0.444 4.422 3.960 0.029 0.000 0.685 227 G HA3 0.444 4.422 3.960 0.029 0.000 0.685 227 G C -1.643 173.544 174.900 0.478 0.000 1.278 227 G CA -0.108 45.094 45.100 0.169 0.000 0.822 227 G HN 2.412 nan 8.290 nan 0.000 0.652 228 Y N 0.707 121.159 120.300 0.254 0.000 2.482 228 Y HA 0.706 5.272 4.550 0.028 0.000 0.334 228 Y C -0.502 175.526 175.900 0.213 0.000 1.091 228 Y CA -0.375 57.910 58.100 0.308 0.000 1.027 228 Y CB 2.014 40.616 38.460 0.237 0.000 1.306 228 Y HN 1.005 nan 8.280 nan 0.000 0.446 229 S N 5.795 121.362 115.700 -0.222 0.000 2.549 229 S HA 0.833 5.321 4.470 0.029 0.000 0.280 229 S C -1.343 172.861 174.600 -0.660 0.000 1.109 229 S CA -0.738 57.295 58.200 -0.279 0.000 0.905 229 S CB 1.797 65.135 63.200 0.230 0.000 1.081 229 S HN 0.752 nan 8.310 nan 0.000 0.477 230 M N 0.952 120.227 119.600 -0.541 0.000 2.465 230 M HA 0.680 5.177 4.480 0.029 0.000 0.284 230 M C -2.043 174.057 176.300 -0.332 0.000 1.212 230 M CA -0.558 54.495 55.300 -0.412 0.000 0.910 230 M CB 1.307 33.724 32.600 -0.306 0.000 1.725 230 M HN 0.262 nan 8.290 nan 0.000 0.477 231 N N 0.629 119.159 118.700 -0.282 0.000 2.269 231 N HA 0.871 5.628 4.740 0.029 0.000 0.304 231 N C -1.196 174.111 175.510 -0.338 0.000 1.072 231 N CA -0.267 52.677 53.050 -0.177 0.000 0.802 231 N CB 2.399 40.794 38.487 -0.153 0.000 1.348 231 N HN 1.069 nan 8.380 nan 0.000 0.484 232 G N 0.411 108.916 108.800 -0.491 0.000 2.524 232 G HA2 0.778 4.755 3.960 0.029 0.000 0.310 232 G HA3 0.778 4.755 3.960 0.029 0.000 0.310 232 G C -0.925 173.933 174.900 -0.071 0.000 1.279 232 G CA -0.433 44.260 45.100 -0.679 0.000 0.974 232 G HN 0.352 nan 8.290 nan 0.000 0.484 233 M N 1.104 120.787 119.600 0.138 0.000 2.421 233 M HA 0.403 4.900 4.480 0.029 0.000 0.287 233 M C -0.769 175.671 176.300 0.233 0.000 1.183 233 M CA -0.748 54.700 55.300 0.246 0.000 0.916 233 M CB 3.263 35.992 32.600 0.215 0.000 1.701 233 M HN 0.272 nan 8.290 nan 0.000 0.470 234 K N 0.242 120.773 120.400 0.217 0.000 2.208 234 K HA 0.452 4.789 4.320 0.029 0.000 0.247 234 K C 0.803 177.475 176.600 0.120 0.000 0.953 234 K CA -0.377 56.005 56.287 0.159 0.000 0.837 234 K CB 1.977 34.557 32.500 0.133 0.000 1.131 234 K HN 0.841 nan 8.250 nan 0.000 0.431 235 S N 0.369 116.125 115.700 0.093 0.000 2.400 235 S HA -0.201 4.286 4.470 0.029 0.000 0.232 235 S C 1.232 175.876 174.600 0.073 0.000 1.025 235 S CA 1.886 60.133 58.200 0.078 0.000 0.993 235 S CB -0.448 62.789 63.200 0.062 0.000 0.808 235 S HN 0.781 nan 8.310 nan 0.000 0.478 236 D N 0.914 121.354 120.400 0.066 0.000 2.378 236 D HA 0.196 4.854 4.640 0.029 0.000 0.227 236 D C 1.409 177.750 176.300 0.069 0.000 1.012 236 D CA 0.783 54.817 54.000 0.057 0.000 0.905 236 D CB -0.850 39.974 40.800 0.039 0.000 0.895 236 D HN 0.686 nan 8.370 nan 0.000 0.532 237 G N -1.087 107.768 108.800 0.091 0.000 2.179 237 G HA2 -0.224 3.753 3.960 0.029 0.000 0.220 237 G HA3 -0.224 3.753 3.960 0.029 0.000 0.220 237 G C 0.313 175.287 174.900 0.124 0.000 0.990 237 G CA 0.073 45.240 45.100 0.111 0.000 0.646 237 G HN 0.434 nan 8.290 nan 0.000 0.517 238 T N 1.353 115.965 114.554 0.097 0.000 2.901 238 T HA 0.525 4.893 4.350 0.029 0.000 0.301 238 T C -0.109 174.677 174.700 0.143 0.000 1.012 238 T CA 0.939 63.071 62.100 0.054 0.000 1.135 238 T CB 0.627 69.513 68.868 0.030 0.000 0.936 238 T HN 0.865 nan 8.240 nan 0.000 0.539 239 Y N 0.904 121.219 120.300 0.025 0.000 2.576 239 Y HA 0.838 5.405 4.550 0.028 0.000 0.346 239 Y C -1.483 174.463 175.900 0.077 0.000 1.018 239 Y CA -1.908 56.175 58.100 -0.028 0.000 1.050 239 Y CB 1.452 39.589 38.460 -0.539 0.000 1.280 239 Y HN 0.739 nan 8.280 nan 0.000 0.474 240 W N 0.882 122.124 121.300 -0.095 0.000 3.213 240 W HA 0.671 5.347 4.660 0.028 0.000 0.318 240 W C -2.258 174.278 176.519 0.028 0.000 1.248 240 W CA -1.149 56.062 57.345 -0.224 0.000 1.187 240 W CB 1.297 30.590 29.460 -0.277 0.000 1.403 240 W HN 0.917 nan 8.180 nan 0.000 0.556 241 T N 1.764 116.361 114.554 0.072 0.000 2.982 241 T HA 0.717 5.085 4.350 0.029 0.000 0.321 241 T C -1.700 172.967 174.700 -0.055 0.000 1.229 241 T CA -0.373 61.742 62.100 0.026 0.000 1.044 241 T CB 1.373 70.413 68.868 0.285 0.000 1.184 241 T HN 0.423 nan 8.240 nan 0.000 0.477 242 I N 4.366 124.829 120.570 -0.179 0.000 2.533 242 I HA 0.479 4.666 4.170 0.029 0.000 0.290 242 I C -0.780 175.081 176.117 -0.427 0.000 1.056 242 I CA -0.902 60.343 61.300 -0.092 0.000 1.057 242 I CB 2.054 40.180 38.000 0.210 0.000 1.240 242 I HN 0.602 nan 8.210 nan 0.000 0.423 243 H N 6.766 125.857 119.070 0.034 0.000 2.689 243 H HA 0.589 5.161 4.556 0.028 0.000 0.346 243 H C -1.017 174.281 175.328 -0.050 0.000 1.037 243 H CA -0.488 55.572 56.048 0.021 0.000 1.234 243 H CB 2.672 32.448 29.762 0.024 0.000 1.572 243 H HN 0.366 nan 8.280 nan 0.000 0.524 244 I N 2.296 122.893 120.570 0.045 0.000 2.436 244 I HA 0.165 4.353 4.170 0.029 0.000 0.289 244 I C -0.081 176.041 176.117 0.008 0.000 1.010 244 I CA -0.431 60.818 61.300 -0.086 0.000 1.098 244 I CB 2.153 39.936 38.000 -0.362 0.000 1.266 244 I HN 0.393 nan 8.210 nan 0.000 0.434 245 T N 7.367 121.951 114.554 0.049 0.000 3.053 245 T HA 0.253 4.620 4.350 0.029 0.000 0.363 245 T C -1.726 173.028 174.700 0.091 0.000 1.239 245 T CA -1.094 61.067 62.100 0.102 0.000 1.071 245 T CB 1.125 70.118 68.868 0.208 0.000 1.089 245 T HN 0.464 nan 8.240 nan 0.000 0.527 246 P HA 0.037 nan 4.420 nan 0.000 0.236 246 P C 0.058 177.420 177.300 0.105 0.000 1.177 246 P CA 0.232 63.403 63.100 0.119 0.000 0.773 246 P CB 0.331 32.142 31.700 0.185 0.000 0.878 247 E N 2.476 122.636 120.200 -0.066 0.000 2.558 247 E HA -0.036 4.332 4.350 0.029 0.000 0.255 247 E C -1.160 175.247 176.600 -0.321 0.000 0.968 247 E CA -0.888 55.363 56.400 -0.247 0.000 0.939 247 E CB -0.006 29.216 29.700 -0.796 0.000 0.921 247 E HN 0.274 nan 8.360 nan 0.000 0.477 248 P HA -0.216 nan 4.420 nan 0.000 0.218 248 P C 0.520 177.749 177.300 -0.118 0.000 1.148 248 P CA 1.180 64.231 63.100 -0.083 0.000 0.822 248 P CB 0.430 32.113 31.700 -0.029 0.000 0.784 249 E N -0.609 119.445 120.200 -0.243 0.000 2.418 249 E HA -0.068 4.300 4.350 0.029 0.000 0.197 249 E C 0.601 177.258 176.600 0.095 0.000 1.026 249 E CA 0.726 57.084 56.400 -0.071 0.000 0.862 249 E CB -0.215 29.509 29.700 0.040 0.000 0.799 249 E HN 0.540 nan 8.360 nan 0.000 0.518 250 F N -1.469 118.530 119.950 0.082 0.000 2.413 250 F HA 0.236 4.782 4.527 0.031 0.000 0.377 250 F C -0.203 175.664 175.800 0.112 0.000 1.427 250 F CA -1.189 56.858 58.000 0.078 0.000 1.050 250 F CB -0.698 38.327 39.000 0.041 0.000 1.526 250 F HN -0.259 nan 8.300 nan 0.000 0.495 251 S N 0.530 116.312 115.700 0.137 0.000 2.562 251 S HA 0.545 5.032 4.470 0.029 0.000 0.281 251 S C -0.984 173.772 174.600 0.261 0.000 1.333 251 S CA -0.107 58.183 58.200 0.150 0.000 1.052 251 S CB 1.475 64.729 63.200 0.091 0.000 0.884 251 S HN 0.569 nan 8.310 nan 0.000 0.506 252 Y N 1.175 121.518 120.300 0.071 0.000 2.480 252 Y HA 0.535 5.100 4.550 0.026 0.000 0.329 252 Y C -1.715 174.163 175.900 -0.038 0.000 1.127 252 Y CA -0.891 57.233 58.100 0.041 0.000 1.037 252 Y CB 1.516 40.023 38.460 0.078 0.000 1.320 252 Y HN 0.693 nan 8.280 nan 0.000 0.446 253 V N 4.888 124.373 119.914 -0.714 0.000 2.577 253 V HA 0.591 4.729 4.120 0.029 0.000 0.303 253 V C -0.931 174.720 176.094 -0.738 0.000 1.042 253 V CA -0.597 61.316 62.300 -0.644 0.000 0.872 253 V CB 1.914 33.234 31.823 -0.837 0.000 0.998 253 V HN 0.801 nan 8.190 nan 0.000 0.423 254 S N 4.285 119.780 115.700 -0.340 0.000 2.501 254 S HA 0.862 5.349 4.470 0.029 0.000 0.301 254 S C -1.117 173.493 174.600 0.017 0.000 1.096 254 S CA -0.582 57.551 58.200 -0.111 0.000 1.063 254 S CB 1.926 65.220 63.200 0.157 0.000 1.042 254 S HN 0.722 nan 8.310 nan 0.000 0.494 255 F N 1.437 121.334 119.950 -0.088 0.000 2.547 255 F HA 0.691 5.235 4.527 0.028 0.000 0.316 255 F C -0.663 175.157 175.800 0.033 0.000 1.121 255 F CA -0.435 57.564 58.000 -0.002 0.000 0.911 255 F CB 1.638 40.622 39.000 -0.026 0.000 1.179 255 F HN 0.904 nan 8.300 nan 0.000 0.443 256 E N 4.118 123.967 120.200 -0.586 0.000 2.331 256 E HA 0.553 4.920 4.350 0.029 0.000 0.275 256 E C -1.834 174.420 176.600 -0.576 0.000 0.895 256 E CA -0.562 55.610 56.400 -0.381 0.000 0.753 256 E CB 2.425 32.094 29.700 -0.052 0.000 1.216 256 E HN 0.749 nan 8.360 nan 0.000 0.434 257 T N 1.302 115.562 114.554 -0.490 0.000 2.840 257 T HA 0.247 4.615 4.350 0.029 0.000 0.317 257 T C -1.020 173.337 174.700 -0.571 0.000 1.401 257 T CA -0.569 61.158 62.100 -0.621 0.000 1.028 257 T CB 0.875 69.491 68.868 -0.420 0.000 1.317 257 T HN 0.597 nan 8.240 nan 0.000 0.495 258 N N 2.689 120.933 118.700 -0.760 0.000 2.234 258 N HA 0.160 4.917 4.740 0.029 0.000 0.227 258 N C 0.090 175.495 175.510 -0.176 0.000 1.151 258 N CA -0.430 52.390 53.050 -0.384 0.000 0.865 258 N CB -0.266 38.024 38.487 -0.328 0.000 1.066 258 N HN 0.435 nan 8.380 nan 0.000 0.515 259 L N 1.467 122.599 121.223 -0.151 0.000 2.540 259 L HA 0.108 4.465 4.340 0.029 0.000 0.276 259 L C 0.341 177.232 176.870 0.035 0.000 1.212 259 L CA 0.229 55.035 54.840 -0.057 0.000 0.893 259 L CB 0.433 42.452 42.059 -0.067 0.000 1.138 259 L HN 0.143 nan 8.230 nan 0.000 0.491 260 S N 4.754 120.435 115.700 -0.032 0.000 2.481 260 S HA 0.354 4.841 4.470 0.029 0.000 0.276 260 S C -0.471 174.013 174.600 -0.192 0.000 1.247 260 S CA -0.548 57.615 58.200 -0.061 0.000 1.053 260 S CB -0.127 63.042 63.200 -0.051 0.000 0.925 260 S HN 0.701 nan 8.310 nan 0.000 0.491 261 Q N 2.946 122.515 119.800 -0.385 0.000 2.345 261 Q HA 0.285 4.643 4.340 0.029 0.000 0.275 261 Q C 0.632 176.334 176.000 -0.498 0.000 1.063 261 Q CA -0.633 54.828 55.803 -0.570 0.000 0.819 261 Q CB 1.658 29.763 28.738 -1.054 0.000 1.356 261 Q HN 0.604 nan 8.270 nan 0.000 0.418 262 T N 0.142 114.504 114.554 -0.320 0.000 2.777 262 T HA -0.026 4.342 4.350 0.029 0.000 0.266 262 T C 0.704 175.275 174.700 -0.215 0.000 1.040 262 T CA 1.173 63.147 62.100 -0.210 0.000 1.141 262 T CB 0.161 68.942 68.868 -0.144 0.000 0.868 262 T HN 0.375 nan 8.240 nan 0.000 0.444 263 S N -0.791 114.749 115.700 -0.267 0.000 2.538 263 S HA 0.473 4.960 4.470 0.029 0.000 0.288 263 S C -1.008 173.414 174.600 -0.297 0.000 1.108 263 S CA -0.754 57.327 58.200 -0.198 0.000 0.971 263 S CB 0.801 63.937 63.200 -0.107 0.000 1.041 263 S HN 0.299 nan 8.310 nan 0.000 0.483 264 Y N 2.020 122.276 120.300 -0.073 0.000 2.583 264 Y HA 0.195 4.763 4.550 0.029 0.000 0.294 264 Y C 1.193 177.039 175.900 -0.090 0.000 1.170 264 Y CA -0.278 57.773 58.100 -0.081 0.000 1.265 264 Y CB 0.179 38.596 38.460 -0.071 0.000 1.119 264 Y HN 0.584 nan 8.280 nan 0.000 0.522 265 D N 0.068 120.472 120.400 0.008 0.000 2.149 265 D HA -0.142 4.515 4.640 0.029 0.000 0.201 265 D C 1.530 177.788 176.300 -0.070 0.000 0.972 265 D CA 1.313 55.297 54.000 -0.027 0.000 0.835 265 D CB 0.090 40.872 40.800 -0.030 0.000 0.966 265 D HN 0.262 nan 8.370 nan 0.000 0.476 266 D N -0.217 120.130 120.400 -0.087 0.000 2.103 266 D HA -0.086 4.571 4.640 0.029 0.000 0.199 266 D C 2.034 178.255 176.300 -0.132 0.000 0.978 266 D CA 0.317 54.252 54.000 -0.108 0.000 0.829 266 D CB -0.281 40.450 40.800 -0.114 0.000 0.981 266 D HN 0.093 nan 8.370 nan 0.000 0.464 267 L N 0.888 122.038 121.223 -0.122 0.000 2.046 267 L HA -0.078 4.280 4.340 0.029 0.000 0.208 267 L C 2.119 178.851 176.870 -0.230 0.000 1.077 267 L CA 1.283 56.029 54.840 -0.156 0.000 0.747 267 L CB -0.496 41.528 42.059 -0.058 0.000 0.896 267 L HN 0.008 nan 8.230 nan 0.000 0.432 268 I N -0.751 119.714 120.570 -0.176 0.000 2.127 268 I HA -0.337 3.850 4.170 0.029 0.000 0.241 268 I C 2.631 178.548 176.117 -0.334 0.000 1.075 268 I CA 1.384 62.526 61.300 -0.262 0.000 1.334 268 I CB -0.351 37.542 38.000 -0.178 0.000 1.040 268 I HN 0.254 nan 8.210 nan 0.000 0.405 269 R N 0.824 121.174 120.500 -0.249 0.000 2.091 269 R HA -0.200 4.157 4.340 0.029 0.000 0.238 269 R C 2.294 178.457 176.300 -0.229 0.000 1.136 269 R CA 1.413 57.377 56.100 -0.228 0.000 0.959 269 R CB -0.376 29.835 30.300 -0.148 0.000 0.856 269 R HN 0.398 nan 8.270 nan 0.000 0.437 270 K N 0.255 120.517 120.400 -0.229 0.000 2.057 270 K HA -0.095 4.242 4.320 0.029 0.000 0.207 270 K C 2.125 178.555 176.600 -0.283 0.000 1.049 270 K CA 1.340 57.489 56.287 -0.229 0.000 0.931 270 K CB -0.078 32.289 32.500 -0.222 0.000 0.714 270 K HN 0.012 nan 8.250 nan 0.000 0.440 271 V N 0.937 120.631 119.914 -0.365 0.000 2.307 271 V HA -0.203 3.934 4.120 0.029 0.000 0.245 271 V C 2.254 178.195 176.094 -0.256 0.000 1.045 271 V CA 1.423 63.499 62.300 -0.373 0.000 1.024 271 V CB -0.276 31.180 31.823 -0.611 0.000 0.651 271 V HN 0.072 nan 8.190 nan 0.000 0.449 272 V N 0.021 119.711 119.914 -0.374 0.000 2.407 272 V HA -0.244 3.894 4.120 0.029 0.000 0.248 272 V C 2.416 178.406 176.094 -0.172 0.000 1.055 272 V CA 1.920 63.992 62.300 -0.379 0.000 1.049 272 V CB -0.685 30.753 31.823 -0.642 0.000 0.662 272 V HN 0.636 nan 8.190 nan 0.000 0.455 273 E N -0.247 119.851 120.200 -0.170 0.000 2.150 273 E HA -0.155 4.213 4.350 0.029 0.000 0.193 273 E C 2.257 178.763 176.600 -0.157 0.000 0.985 273 E CA 1.262 57.590 56.400 -0.121 0.000 0.814 273 E CB -0.142 29.485 29.700 -0.122 0.000 0.752 273 E HN 0.471 nan 8.360 nan 0.000 0.466 274 V N 0.265 120.021 119.914 -0.264 0.000 2.379 274 V HA -0.190 3.948 4.120 0.029 0.000 0.245 274 V C 1.683 177.491 176.094 -0.477 0.000 1.044 274 V CA 1.631 63.670 62.300 -0.435 0.000 1.036 274 V CB -0.316 31.093 31.823 -0.691 0.000 0.664 274 V HN 0.206 nan 8.190 nan 0.000 0.453 275 F N -0.607 119.298 119.950 -0.075 0.000 2.619 275 F HA 0.241 4.784 4.527 0.027 0.000 0.293 275 F C 1.201 176.993 175.800 -0.012 0.000 1.119 275 F CA -0.117 57.858 58.000 -0.041 0.000 1.445 275 F CB -0.038 38.898 39.000 -0.107 0.000 1.119 275 F HN -0.048 nan 8.300 nan 0.000 0.573 276 K N 0.844 121.316 120.400 0.120 0.000 3.689 276 K HA -0.178 4.160 4.320 0.029 0.000 0.276 276 K C -2.697 174.016 176.600 0.188 0.000 0.932 276 K CA -0.163 56.207 56.287 0.138 0.000 0.758 276 K CB -1.656 30.898 32.500 0.091 0.000 1.500 276 K HN 0.194 nan 8.250 nan 0.000 0.448 277 P HA 0.009 nan 4.420 nan 0.000 0.274 277 P C 0.819 178.349 177.300 0.383 0.000 1.237 277 P CA 0.082 63.323 63.100 0.234 0.000 0.793 277 P CB 1.141 32.933 31.700 0.154 0.000 0.977 278 G N 1.356 110.333 108.800 0.295 0.000 2.539 278 G HA2 0.023 4.000 3.960 0.029 0.000 0.215 278 G HA3 0.023 4.000 3.960 0.029 0.000 0.215 278 G C 0.345 175.467 174.900 0.370 0.000 1.141 278 G CA 0.208 45.469 45.100 0.269 0.000 0.806 278 G HN 0.673 nan 8.290 nan 0.000 0.533 279 K N -1.188 119.442 120.400 0.383 0.000 2.575 279 K HA 0.622 4.960 4.320 0.029 0.000 0.279 279 K C -1.480 175.335 176.600 0.358 0.000 0.969 279 K CA -1.126 55.363 56.287 0.337 0.000 0.868 279 K CB 1.767 34.385 32.500 0.197 0.000 1.457 279 K HN 0.263 nan 8.250 nan 0.000 0.426 280 F N -1.509 118.485 119.950 0.073 0.000 2.770 280 F HA 0.653 5.197 4.527 0.027 0.000 0.313 280 F C -1.737 174.061 175.800 -0.002 0.000 1.154 280 F CA -1.124 56.872 58.000 -0.007 0.000 0.923 280 F CB 1.018 39.940 39.000 -0.130 0.000 1.301 280 F HN 0.425 nan 8.300 nan 0.000 0.449 281 V N -0.478 119.498 119.914 0.104 0.000 2.914 281 V HA 0.983 5.121 4.120 0.029 0.000 0.314 281 V C -0.673 175.398 176.094 -0.039 0.000 1.084 281 V CA -0.220 61.990 62.300 -0.151 0.000 0.963 281 V CB 1.348 33.079 31.823 -0.154 0.000 1.025 281 V HN 1.363 nan 8.190 nan 0.000 0.432 282 T N -0.169 114.248 114.554 -0.229 0.000 2.876 282 T HA 0.825 5.192 4.350 0.029 0.000 0.289 282 T C -0.278 174.226 174.700 -0.327 0.000 1.014 282 T CA -0.029 61.977 62.100 -0.156 0.000 0.986 282 T CB 1.600 70.459 68.868 -0.015 0.000 1.021 282 T HN 1.590 nan 8.240 nan 0.000 0.458 283 T N 0.991 115.349 114.554 -0.327 0.000 2.881 283 T HA 0.676 5.043 4.350 0.029 0.000 0.290 283 T C -1.087 173.438 174.700 -0.291 0.000 1.000 283 T CA -0.888 60.952 62.100 -0.433 0.000 0.978 283 T CB 1.476 69.768 68.868 -0.961 0.000 0.997 283 T HN 0.713 nan 8.240 nan 0.000 0.443 284 L N 3.677 124.780 121.223 -0.200 0.000 2.385 284 L HA 0.876 5.233 4.340 0.029 0.000 0.273 284 L C -1.693 175.118 176.870 -0.099 0.000 0.990 284 L CA -1.169 53.551 54.840 -0.200 0.000 0.821 284 L CB 1.647 43.572 42.059 -0.223 0.000 1.279 284 L HN 0.827 nan 8.230 nan 0.000 0.412 285 F N 5.777 125.534 119.950 -0.322 0.000 2.520 285 F HA 0.859 5.403 4.527 0.029 0.000 0.322 285 F C -1.444 174.129 175.800 -0.379 0.000 1.103 285 F CA -0.691 57.006 58.000 -0.504 0.000 0.926 285 F CB 1.856 40.511 39.000 -0.576 0.000 1.154 285 F HN 0.227 nan 8.300 nan 0.000 0.453 286 V N 5.666 124.785 119.914 -1.326 0.000 2.777 286 V HA 0.357 4.495 4.120 0.029 0.000 0.306 286 V C -1.006 174.466 176.094 -1.038 0.000 1.112 286 V CA -0.909 60.790 62.300 -1.002 0.000 0.917 286 V CB 1.800 33.357 31.823 -0.443 0.000 1.018 286 V HN 0.895 nan 8.190 nan 0.000 0.426 287 N N 3.537 121.786 118.700 -0.751 0.000 2.563 287 N HA 0.860 5.617 4.740 0.029 0.000 0.288 287 N C -0.689 174.756 175.510 -0.108 0.000 1.246 287 N CA -0.707 52.198 53.050 -0.242 0.000 0.946 287 N CB 1.666 40.212 38.487 0.099 0.000 1.213 287 N HN 0.870 nan 8.380 nan 0.000 0.578 300 Q N 0.923 120.801 119.800 0.129 0.000 2.240 300 Q HA 0.513 4.870 4.340 0.029 0.000 0.260 300 Q C 1.015 177.114 176.000 0.164 0.000 1.018 300 Q CA -0.529 55.347 55.803 0.121 0.000 0.898 300 Q CB 2.215 31.009 28.738 0.092 0.000 1.301 300 Q HN 0.226 nan 8.270 nan 0.000 0.469 301 K N 0.311 120.763 120.400 0.085 0.000 2.054 301 K HA 0.282 4.619 4.320 0.029 0.000 0.207 301 K C -0.411 176.233 176.600 0.073 0.000 1.031 301 K CA -0.032 56.309 56.287 0.091 0.000 0.952 301 K CB 0.206 32.732 32.500 0.044 0.000 0.775 301 K HN 0.469 nan 8.250 nan 0.000 0.447 302 I N 2.929 123.488 120.570 -0.018 0.000 8.444 302 I HA -0.217 3.970 4.170 0.029 0.000 0.126 302 I C -0.183 175.973 176.117 0.066 0.000 1.836 302 I CA 0.434 61.694 61.300 -0.067 0.000 2.074 302 I CB -1.765 36.028 38.000 -0.346 0.000 3.795 302 I HN 0.508 nan 8.210 nan 0.000 0.181 303 E N 5.493 125.740 120.200 0.078 0.000 2.366 303 E HA 0.524 4.892 4.350 0.029 0.000 0.266 303 E C 1.218 177.911 176.600 0.155 0.000 1.051 303 E CA -0.058 56.398 56.400 0.095 0.000 0.884 303 E CB 1.028 30.753 29.700 0.041 0.000 1.006 303 E HN 1.061 nan 8.360 nan 0.000 0.417 304 G N 1.584 110.414 108.800 0.050 0.000 2.241 304 G HA2 -0.267 3.710 3.960 0.029 0.000 0.244 304 G HA3 -0.267 3.710 3.960 0.029 0.000 0.244 304 G C -0.226 174.463 174.900 -0.353 0.000 0.998 304 G CA 0.161 45.179 45.100 -0.137 0.000 0.621 304 G HN 0.454 nan 8.290 nan 0.000 0.519 305 F N 1.096 121.071 119.950 0.042 0.000 2.577 305 F HA 0.672 5.216 4.527 0.027 0.000 0.318 305 F C 0.382 176.265 175.800 0.139 0.000 1.065 305 F CA -0.837 57.217 58.000 0.089 0.000 0.929 305 F CB 1.786 40.832 39.000 0.077 0.000 1.237 305 F HN 0.165 nan 8.300 nan 0.000 0.468 306 K N 1.048 121.647 120.400 0.332 0.000 2.221 306 K HA 0.590 4.928 4.320 0.029 0.000 0.258 306 K C -0.763 175.949 176.600 0.186 0.000 0.944 306 K CA -0.976 55.440 56.287 0.216 0.000 0.823 306 K CB 2.426 34.984 32.500 0.095 0.000 1.113 306 K HN 0.651 nan 8.250 nan 0.000 0.431 307 R N 3.846 124.376 120.500 0.050 0.000 2.248 307 R HA 0.118 4.475 4.340 0.029 0.000 0.328 307 R C 0.291 176.443 176.300 -0.247 0.000 1.067 307 R CA -0.169 55.721 56.100 -0.351 0.000 0.924 307 R CB 0.324 30.409 30.300 -0.360 0.000 1.013 307 R HN 0.871 nan 8.270 nan 0.000 0.454 308 L N 2.510 123.553 121.223 -0.299 0.000 2.168 308 L HA 0.175 4.532 4.340 0.029 0.000 0.203 308 L C 0.256 177.041 176.870 -0.143 0.000 1.078 308 L CA 0.820 55.563 54.840 -0.162 0.000 0.780 308 L CB 0.075 42.062 42.059 -0.120 0.000 0.939 308 L HN 0.611 nan 8.230 nan 0.000 0.451 309 D N -1.936 118.342 120.400 -0.203 0.000 2.661 309 D HA 0.343 5.000 4.640 0.029 0.000 0.228 309 D C -1.656 174.548 176.300 -0.160 0.000 1.183 309 D CA -0.235 53.705 54.000 -0.099 0.000 0.844 309 D CB 3.190 44.019 40.800 0.049 0.000 1.555 309 D HN -0.126 nan 8.370 nan 0.000 0.453 310 C N 1.560 120.828 119.300 -0.053 0.000 2.705 310 C HA 0.372 4.849 4.460 0.029 0.000 0.369 310 C C -1.586 173.435 174.990 0.052 0.000 1.069 310 C CA -0.223 58.766 59.018 -0.049 0.000 1.260 310 C CB 0.694 28.374 27.740 -0.099 0.000 1.764 310 C HN 0.500 nan 8.230 nan 0.000 0.469 311 Q N 3.764 123.646 119.800 0.138 0.000 2.321 311 Q HA 0.527 4.884 4.340 0.029 0.000 0.270 311 Q C -0.823 175.246 176.000 0.116 0.000 1.032 311 Q CA -0.240 55.641 55.803 0.128 0.000 0.784 311 Q CB 2.516 31.344 28.738 0.150 0.000 1.264 311 Q HN 0.759 nan 8.270 nan 0.000 0.448 312 S N 1.163 116.905 115.700 0.069 0.000 2.472 312 S HA 0.827 5.314 4.470 0.029 0.000 0.303 312 S C -0.949 173.671 174.600 0.034 0.000 1.099 312 S CA -0.627 57.601 58.200 0.047 0.000 1.077 312 S CB 1.596 64.806 63.200 0.016 0.000 1.031 312 S HN 0.657 nan 8.310 nan 0.000 0.487 313 A N 3.311 126.133 122.820 0.004 0.000 2.449 313 A HA 0.839 5.176 4.320 0.029 0.000 0.302 313 A C -0.983 176.445 177.584 -0.260 0.000 1.048 313 A CA -0.612 51.367 52.037 -0.096 0.000 0.708 313 A CB 1.357 20.291 19.000 -0.110 0.000 1.274 313 A HN 0.751 nan 8.150 nan 0.000 0.410 314 M N 2.146 121.585 119.600 -0.269 0.000 2.395 314 M HA 0.547 5.044 4.480 0.029 0.000 0.307 314 M C -1.212 174.977 176.300 -0.185 0.000 1.091 314 M CA -0.239 54.892 55.300 -0.282 0.000 0.919 314 M CB 1.553 34.103 32.600 -0.084 0.000 1.662 314 M HN 0.804 nan 8.290 nan 0.000 0.440 315 F N 0.757 120.801 119.950 0.157 0.000 2.283 315 F HA 0.352 4.896 4.527 0.028 0.000 0.190 315 F C 1.683 177.528 175.800 0.076 0.000 1.255 315 F CA -0.331 57.752 58.000 0.140 0.000 1.215 315 F CB -1.035 38.099 39.000 0.224 0.000 1.703 315 F HN 0.579 nan 8.300 nan 0.000 0.386 316 N N 0.239 119.098 118.700 0.264 0.000 2.132 316 N HA -0.135 4.622 4.740 0.029 0.000 0.188 316 N C 0.507 175.986 175.510 -0.052 0.000 1.069 316 N CA 1.424 54.499 53.050 0.043 0.000 0.887 316 N CB -0.319 38.139 38.487 -0.047 0.000 1.059 316 N HN 0.568 nan 8.380 nan 0.000 0.453 317 D N -0.889 119.362 120.400 -0.248 0.000 2.525 317 D HA 0.003 4.661 4.640 0.029 0.000 0.229 317 D C -0.737 175.515 176.300 -0.079 0.000 1.202 317 D CA -0.279 53.621 54.000 -0.167 0.000 0.828 317 D CB -0.316 40.407 40.800 -0.128 0.000 1.008 317 D HN 0.352 nan 8.370 nan 0.000 0.493 318 Y N 0.250 120.660 120.300 0.184 0.000 2.393 318 Y HA 0.341 4.908 4.550 0.029 0.000 0.341 318 Y C 0.106 175.903 175.900 -0.171 0.000 0.988 318 Y CA -1.476 56.692 58.100 0.115 0.000 1.078 318 Y CB 1.527 40.298 38.460 0.520 0.000 1.203 318 Y HN -0.148 nan 8.280 nan 0.000 0.453 319 N N 2.537 121.124 118.700 -0.189 0.000 2.424 319 N HA 0.425 5.182 4.740 0.029 0.000 0.271 319 N C -1.952 173.333 175.510 -0.376 0.000 0.985 319 N CA -0.387 52.510 53.050 -0.254 0.000 0.921 319 N CB 0.535 38.906 38.487 -0.193 0.000 1.149 319 N HN 0.389 nan 8.380 nan 0.000 0.492 320 F N 2.385 122.282 119.950 -0.090 0.000 2.507 320 F HA 0.495 5.039 4.527 0.029 0.000 0.325 320 F C -0.378 175.404 175.800 -0.029 0.000 1.116 320 F CA -0.836 57.165 58.000 0.002 0.000 0.930 320 F CB 1.763 40.815 39.000 0.087 0.000 1.146 320 F HN 0.052 nan 8.300 nan 0.000 0.447 321 V N 4.513 124.506 119.914 0.133 0.000 2.487 321 V HA 0.390 4.527 4.120 0.029 0.000 0.298 321 V C -1.014 175.114 176.094 0.057 0.000 1.028 321 V CA -0.944 61.397 62.300 0.068 0.000 0.860 321 V CB 1.767 33.584 31.823 -0.009 0.000 0.991 321 V HN 0.576 nan 8.190 nan 0.000 0.427 322 F N 3.593 123.499 119.950 -0.074 0.000 2.480 322 F HA 0.824 5.368 4.527 0.028 0.000 0.329 322 F C 0.004 175.721 175.800 -0.137 0.000 1.091 322 F CA 0.106 58.025 58.000 -0.135 0.000 0.972 322 F CB 2.139 41.091 39.000 -0.080 0.000 1.150 322 F HN 0.492 nan 8.300 nan 0.000 0.467 323 T N 3.521 117.461 114.554 -1.023 0.000 2.952 323 T HA 0.393 4.760 4.350 0.029 0.000 0.305 323 T C -1.363 172.645 174.700 -1.153 0.000 1.064 323 T CA -0.805 60.772 62.100 -0.872 0.000 1.008 323 T CB 1.535 70.106 68.868 -0.494 0.000 1.078 323 T HN 0.573 nan 8.240 nan 0.000 0.459 324 S N 2.001 117.111 115.700 -0.985 0.000 2.473 324 S HA 0.847 5.335 4.470 0.029 0.000 0.307 324 S C -1.457 172.632 174.600 -0.852 0.000 1.094 324 S CA -0.605 57.159 58.200 -0.728 0.000 1.070 324 S CB 0.213 63.219 63.200 -0.324 0.000 1.019 324 S HN 0.471 nan 8.310 nan 0.000 0.480 325 F N 1.981 121.566 119.950 -0.608 0.000 2.577 325 F HA 0.811 5.354 4.527 0.028 0.000 0.318 325 F C 0.306 175.950 175.800 -0.260 0.000 1.065 325 F CA -0.711 56.964 58.000 -0.542 0.000 0.929 325 F CB 2.276 40.608 39.000 -1.113 0.000 1.237 325 F HN 0.715 nan 8.300 nan 0.000 0.468 326 A N 2.483 125.433 122.820 0.216 0.000 2.449 326 A HA 0.608 4.945 4.320 0.029 0.000 0.302 326 A C -0.724 177.037 177.584 0.296 0.000 1.048 326 A CA -0.893 51.285 52.037 0.235 0.000 0.708 326 A CB 1.647 20.710 19.000 0.105 0.000 1.274 326 A HN 0.788 nan 8.150 nan 0.000 0.410 327 K N 0.000 120.508 120.400 0.180 0.000 2.780 327 K HA 0.000 4.337 4.320 0.029 0.000 0.191 327 K CA 0.000 56.149 56.287 -0.229 0.000 0.838 327 K CB 0.000 32.364 32.500 -0.227 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543