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 2qjs_1_D DATA FIRST_RESID 24 DATA SEQUENCE PMAPLXXXXX XXXXXXXXXX XXXQIADHTW QIGTXXXXXX XXEDLTALLV DATA SEQUENCE QTPXDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHANHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFMX AGHTPGSTAW TWTDTRNGKP VRIAYADSLS DATA SEQUENCE AXPGYQLQGN PRYPHLIEDY RRSFATVRAX LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARAGXXXXX XAKALTcKAY ADAAEQKFDG QLAKETAG 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 24 P HA 0.000 nan 4.420 nan 0.000 0.216 24 P C 0.000 177.256 177.300 -0.073 0.000 1.155 24 P CA 0.000 62.989 63.100 -0.184 0.000 0.800 24 P CB 0.000 31.558 31.700 -0.236 0.000 0.726 25 M N -0.661 118.958 119.600 0.031 0.000 2.114 25 M HA 0.830 5.310 4.480 -0.000 0.000 0.280 25 M C 0.107 176.503 176.300 0.160 0.000 1.209 25 M CA -0.431 54.926 55.300 0.096 0.000 1.044 25 M CB 0.667 33.333 32.600 0.111 0.000 1.404 25 M HN 0.118 nan 8.290 nan 0.000 0.499 26 A N -0.247 122.650 122.820 0.128 0.000 2.299 26 A HA 0.808 5.128 4.320 -0.000 0.000 0.332 26 A C -2.560 175.105 177.584 0.136 0.000 1.131 26 A CA -1.884 50.228 52.037 0.125 0.000 0.844 26 A CB -0.187 18.873 19.000 0.100 0.000 1.251 26 A HN 0.614 nan 8.150 nan 0.000 0.486 27 P HA 0.203 nan 4.420 nan 0.000 0.261 27 P C -0.745 176.831 177.300 0.460 0.000 1.173 27 P CA 0.663 63.943 63.100 0.300 0.000 0.760 27 P CB 0.260 32.036 31.700 0.127 0.000 0.783 48 I N 0.916 121.257 120.570 -0.382 0.000 2.899 48 I HA 0.553 4.723 4.170 -0.000 0.000 0.257 48 I C 0.927 176.994 176.117 -0.083 0.000 1.115 48 I CA 1.173 62.408 61.300 -0.109 0.000 1.451 48 I CB -0.371 37.587 38.000 -0.070 0.000 1.251 48 I HN 0.650 nan 8.210 nan 0.000 0.456 49 A N 0.221 122.966 122.820 -0.126 0.000 2.507 49 A HA 0.459 4.779 4.320 -0.000 0.000 0.284 49 A C 0.423 177.903 177.584 -0.175 0.000 1.281 49 A CA -0.304 51.672 52.037 -0.100 0.000 0.744 49 A CB 0.449 19.442 19.000 -0.012 0.000 1.332 49 A HN 0.078 nan 8.150 nan 0.000 0.454 50 D N -0.041 120.234 120.400 -0.208 0.000 2.108 50 D HA -0.145 4.494 4.640 -0.000 0.000 0.190 50 D C 1.120 177.281 176.300 -0.231 0.000 0.995 50 D CA 2.588 56.386 54.000 -0.337 0.000 0.834 50 D CB -0.436 39.984 40.800 -0.633 0.000 0.967 50 D HN 0.724 nan 8.370 nan 0.000 0.446 51 H N -1.550 117.605 119.070 0.143 0.000 2.551 51 H HA 0.308 4.864 4.556 -0.000 0.000 0.271 51 H C -0.159 175.323 175.328 0.257 0.000 0.984 51 H CA 0.149 56.316 56.048 0.199 0.000 1.164 51 H CB 0.397 30.233 29.762 0.123 0.000 1.437 51 H HN -0.108 nan 8.280 nan 0.000 0.550 52 T N 0.674 115.390 114.554 0.270 0.000 2.797 52 T HA 0.237 4.587 4.350 -0.000 0.000 0.279 52 T C -0.928 173.846 174.700 0.122 0.000 0.991 52 T CA -0.606 61.657 62.100 0.272 0.000 0.979 52 T CB 1.126 70.197 68.868 0.339 0.000 0.943 52 T HN 0.214 nan 8.240 nan 0.000 0.444 53 W N 1.533 122.826 121.300 -0.011 0.000 2.864 53 W HA 0.562 5.222 4.660 -0.000 0.000 0.343 53 W C -0.272 176.161 176.519 -0.144 0.000 1.109 53 W CA -0.887 56.417 57.345 -0.067 0.000 1.192 53 W CB 1.530 30.951 29.460 -0.065 0.000 1.426 53 W HN 0.381 nan 8.180 nan 0.000 0.529 54 Q N 3.296 123.101 119.800 0.008 0.000 2.331 54 Q HA 0.389 4.729 4.340 -0.000 0.000 0.257 54 Q C -0.148 175.807 176.000 -0.075 0.000 0.957 54 Q CA 0.095 55.777 55.803 -0.200 0.000 0.923 54 Q CB 0.684 29.073 28.738 -0.583 0.000 1.212 54 Q HN 0.602 nan 8.270 nan 0.000 0.443 55 I N 0.565 121.092 120.570 -0.072 0.000 4.154 55 I HA 0.617 4.786 4.170 -0.000 0.000 0.334 55 I C 0.550 176.675 176.117 0.014 0.000 1.371 55 I CA -0.538 60.738 61.300 -0.041 0.000 1.110 55 I CB 0.875 38.818 38.000 -0.096 0.000 1.085 55 I HN 0.495 nan 8.210 nan 0.000 0.398 56 G N 1.543 110.351 108.800 0.015 0.000 2.437 56 G HA2 0.466 4.426 3.960 -0.000 0.000 0.319 56 G HA3 0.466 4.426 3.960 -0.000 0.000 0.319 56 G C 0.256 175.229 174.900 0.121 0.000 1.158 56 G CA 0.237 45.398 45.100 0.101 0.000 0.899 56 G HN 0.367 nan 8.290 nan 0.000 0.502 67 D N 0.676 121.156 120.400 0.134 0.000 2.720 67 D HA 0.306 4.946 4.640 -0.000 0.000 0.285 67 D C -0.747 175.599 176.300 0.076 0.000 1.359 67 D CA 0.200 54.261 54.000 0.101 0.000 0.818 67 D CB 1.011 41.865 40.800 0.090 0.000 1.108 67 D HN 0.068 nan 8.370 nan 0.000 0.474 68 L N 1.001 122.282 121.223 0.097 0.000 2.752 68 L HA 0.101 4.441 4.340 -0.000 0.000 0.257 68 L C -0.376 176.555 176.870 0.101 0.000 0.968 68 L CA -0.238 54.598 54.840 -0.007 0.000 0.953 68 L CB 2.051 44.046 42.059 -0.105 0.000 1.286 68 L HN -0.220 nan 8.230 nan 0.000 0.443 69 T N 2.339 117.001 114.554 0.181 0.000 2.908 69 T HA 0.359 4.709 4.350 -0.000 0.000 0.301 69 T C 0.334 175.071 174.700 0.062 0.000 1.019 69 T CA 0.231 62.440 62.100 0.183 0.000 1.152 69 T CB 0.846 69.870 68.868 0.259 0.000 0.966 69 T HN 0.616 nan 8.240 nan 0.000 0.540 70 A N 4.623 127.422 122.820 -0.035 0.000 2.768 70 A HA 0.521 4.840 4.320 -0.000 0.000 0.299 70 A C -0.359 177.150 177.584 -0.125 0.000 1.171 70 A CA -0.670 51.329 52.037 -0.063 0.000 0.759 70 A CB 0.461 19.441 19.000 -0.033 0.000 1.267 70 A HN 0.786 nan 8.150 nan 0.000 0.421 71 L N 2.021 123.129 121.223 -0.192 0.000 2.305 71 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 71 L C -0.385 176.398 176.870 -0.145 0.000 1.085 71 L CA -0.663 54.069 54.840 -0.181 0.000 0.813 71 L CB 1.448 43.357 42.059 -0.249 0.000 1.157 71 L HN 0.664 nan 8.230 nan 0.000 0.436 72 L N 4.772 125.955 121.223 -0.066 0.000 2.305 72 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 72 L C -0.741 176.133 176.870 0.007 0.000 1.013 72 L CA -0.218 54.582 54.840 -0.066 0.000 0.819 72 L CB 1.740 43.758 42.059 -0.068 0.000 1.227 72 L HN 0.238 nan 8.230 nan 0.000 0.417 73 V N 5.053 124.927 119.914 -0.066 0.000 2.326 73 V HA 0.395 4.515 4.120 -0.000 0.000 0.281 73 V C -0.221 175.876 176.094 0.005 0.000 1.015 73 V CA -0.539 61.757 62.300 -0.008 0.000 0.823 73 V CB 1.135 32.869 31.823 -0.148 0.000 1.009 73 V HN 0.733 nan 8.190 nan 0.000 0.436 74 Q N 3.199 123.046 119.800 0.078 0.000 2.337 74 Q HA 0.461 4.800 4.340 -0.000 0.000 0.255 74 Q C 0.319 176.314 176.000 -0.010 0.000 0.997 74 Q CA -0.155 55.663 55.803 0.026 0.000 0.925 74 Q CB 1.362 30.130 28.738 0.050 0.000 1.212 74 Q HN 0.921 nan 8.270 nan 0.000 0.436 75 T N 0.388 114.908 114.554 -0.057 0.000 2.885 75 T HA 0.606 4.956 4.350 -0.000 0.000 0.285 75 T C -2.412 172.241 174.700 -0.078 0.000 1.019 75 T CA -2.342 59.698 62.100 -0.099 0.000 1.010 75 T CB 1.562 70.385 68.868 -0.076 0.000 1.022 75 T HN 0.191 nan 8.240 nan 0.000 0.466 79 G N -0.022 108.745 108.800 -0.056 0.000 2.361 79 G HA2 0.549 4.509 3.960 -0.000 0.000 0.305 79 G HA3 0.549 4.509 3.960 -0.000 0.000 0.305 79 G C -1.101 173.752 174.900 -0.079 0.000 1.367 79 G CA -0.057 45.003 45.100 -0.068 0.000 0.951 79 G HN 0.586 nan 8.290 nan 0.000 0.615 80 A N -1.071 121.692 122.820 -0.096 0.000 2.264 80 A HA 0.892 5.211 4.320 -0.000 0.000 0.304 80 A C -0.137 177.353 177.584 -0.157 0.000 1.100 80 A CA -0.427 51.541 52.037 -0.115 0.000 0.839 80 A CB 1.468 20.395 19.000 -0.123 0.000 1.121 80 A HN 1.786 nan 8.150 nan 0.000 0.496 81 V N 1.244 121.041 119.914 -0.194 0.000 2.577 81 V HA 0.388 4.508 4.120 -0.000 0.000 0.303 81 V C -1.102 174.807 176.094 -0.308 0.000 1.042 81 V CA -0.389 61.724 62.300 -0.313 0.000 0.872 81 V CB 1.471 33.002 31.823 -0.486 0.000 0.998 81 V HN 0.776 nan 8.190 nan 0.000 0.423 82 L N 6.102 127.144 121.223 -0.301 0.000 2.280 82 L HA 0.629 4.969 4.340 -0.000 0.000 0.287 82 L C -0.784 175.916 176.870 -0.282 0.000 1.023 82 L CA -0.012 54.679 54.840 -0.248 0.000 0.819 82 L CB 1.215 43.166 42.059 -0.179 0.000 1.212 82 L HN 0.573 nan 8.230 nan 0.000 0.420 83 L N 5.945 127.007 121.223 -0.268 0.000 2.272 83 L HA 0.503 4.843 4.340 -0.000 0.000 0.284 83 L C -0.670 176.172 176.870 -0.047 0.000 1.045 83 L CA -0.248 54.475 54.840 -0.195 0.000 0.842 83 L CB 0.297 42.215 42.059 -0.235 0.000 1.224 83 L HN 0.649 nan 8.230 nan 0.000 0.430 84 D N 2.406 122.823 120.400 0.027 0.000 10.757 84 D HA -0.124 4.516 4.640 -0.000 0.000 0.352 84 D C 0.523 176.815 176.300 -0.014 0.000 3.129 84 D CA 1.208 55.248 54.000 0.067 0.000 2.630 84 D CB -0.194 40.730 40.800 0.205 0.000 1.214 84 D HN 0.697 nan 8.370 nan 0.000 0.943 85 G N -0.672 108.113 108.800 -0.025 0.000 3.873 85 G HA2 0.609 4.569 3.960 -0.000 0.000 0.232 85 G HA3 0.609 4.569 3.960 -0.000 0.000 0.232 85 G C 0.777 175.643 174.900 -0.056 0.000 1.097 85 G CA 1.221 46.294 45.100 -0.046 0.000 0.889 85 G HN 1.360 nan 8.290 nan 0.000 0.532 86 G N 1.065 109.806 108.800 -0.099 0.000 2.512 86 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 86 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 86 G C 0.598 175.398 174.900 -0.167 0.000 1.199 86 G CA 0.166 45.165 45.100 -0.168 0.000 0.941 86 G HN 0.510 nan 8.290 nan 0.000 0.569 90 Q N -0.001 119.802 119.800 0.004 0.000 2.376 90 Q HA 0.229 4.568 4.340 -0.000 0.000 0.206 90 Q C 1.334 177.341 176.000 0.011 0.000 0.921 90 Q CA 0.514 56.321 55.803 0.006 0.000 0.911 90 Q CB -0.154 28.584 28.738 0.000 0.000 1.032 90 Q HN 0.338 nan 8.270 nan 0.000 0.510 91 M N 1.353 120.959 119.600 0.010 0.000 2.747 91 M HA 0.099 4.579 4.480 -0.000 0.000 0.221 91 M C 1.553 177.898 176.300 0.075 0.000 1.107 91 M CA 0.259 55.589 55.300 0.049 0.000 1.031 91 M CB -0.040 32.589 32.600 0.048 0.000 1.727 91 M HN 0.343 nan 8.290 nan 0.000 0.517 92 A N -0.078 122.764 122.820 0.037 0.000 1.824 92 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 92 A C 2.256 179.845 177.584 0.009 0.000 1.209 92 A CA 2.078 54.124 52.037 0.014 0.000 0.614 92 A CB -0.882 18.122 19.000 0.006 0.000 0.852 92 A HN 0.393 nan 8.150 nan 0.000 0.447 93 S N -1.278 114.432 115.700 0.018 0.000 2.370 93 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 93 S C 1.911 176.514 174.600 0.004 0.000 1.033 93 S CA 1.826 60.028 58.200 0.004 0.000 1.011 93 S CB -0.595 62.612 63.200 0.011 0.000 0.852 93 S HN 0.833 nan 8.310 nan 0.000 0.457 94 H N 1.452 120.503 119.070 -0.031 0.000 2.357 94 H HA -0.107 4.449 4.556 -0.000 0.000 0.296 94 H C 1.815 177.117 175.328 -0.044 0.000 1.108 94 H CA 1.955 57.984 56.048 -0.033 0.000 1.273 94 H CB -0.548 29.198 29.762 -0.027 0.000 1.367 94 H HN 0.315 nan 8.280 nan 0.000 0.498 95 L N -0.484 120.595 121.223 -0.241 0.000 2.012 95 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 95 L C 2.684 179.399 176.870 -0.258 0.000 1.073 95 L CA 1.398 56.064 54.840 -0.290 0.000 0.748 95 L CB -0.379 41.608 42.059 -0.121 0.000 0.891 95 L HN 0.331 nan 8.230 nan 0.000 0.431 96 L N -0.913 120.207 121.223 -0.171 0.000 2.109 96 L HA -0.186 4.153 4.340 -0.000 0.000 0.207 96 L C 2.216 178.994 176.870 -0.153 0.000 1.086 96 L CA 0.762 55.517 54.840 -0.142 0.000 0.760 96 L CB -0.595 41.407 42.059 -0.095 0.000 0.910 96 L HN 0.239 nan 8.230 nan 0.000 0.437 97 D N 0.375 120.684 120.400 -0.151 0.000 2.127 97 D HA -0.227 4.413 4.640 -0.000 0.000 0.190 97 D C 1.846 178.045 176.300 -0.169 0.000 1.000 97 D CA 1.461 55.383 54.000 -0.130 0.000 0.839 97 D CB -0.424 40.325 40.800 -0.087 0.000 0.955 97 D HN 0.196 nan 8.370 nan 0.000 0.446 98 N N -0.379 118.167 118.700 -0.256 0.000 2.364 98 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 98 N C 1.787 177.148 175.510 -0.248 0.000 1.022 98 N CA 0.537 53.436 53.050 -0.252 0.000 0.883 98 N CB -0.127 38.171 38.487 -0.314 0.000 0.965 98 N HN 0.317 nan 8.380 nan 0.000 0.438 99 M N 0.117 119.583 119.600 -0.223 0.000 2.098 99 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 99 M C 2.128 178.318 176.300 -0.183 0.000 1.072 99 M CA 1.178 56.356 55.300 -0.204 0.000 1.133 99 M CB -0.298 32.200 32.600 -0.169 0.000 1.344 99 M HN 0.005 nan 8.290 nan 0.000 0.414 100 K N 0.929 121.240 120.400 -0.149 0.000 1.987 100 K HA -0.194 4.126 4.320 -0.000 0.000 0.216 100 K C 1.959 178.480 176.600 -0.133 0.000 1.051 100 K CA 2.085 58.299 56.287 -0.121 0.000 0.942 100 K CB -0.305 32.138 32.500 -0.095 0.000 0.722 100 K HN 0.254 nan 8.250 nan 0.000 0.444 101 A N 1.223 123.960 122.820 -0.138 0.000 1.948 101 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 101 A C 2.106 179.566 177.584 -0.205 0.000 1.177 101 A CA 1.527 53.479 52.037 -0.142 0.000 0.636 101 A CB -0.583 18.343 19.000 -0.123 0.000 0.815 101 A HN 0.274 nan 8.150 nan 0.000 0.449 102 R N -1.355 118.974 120.500 -0.284 0.000 2.285 102 R HA -0.032 4.308 4.340 -0.000 0.000 0.213 102 R C 1.556 177.678 176.300 -0.296 0.000 1.068 102 R CA 1.011 56.859 56.100 -0.419 0.000 1.004 102 R CB -0.650 29.350 30.300 -0.501 0.000 0.873 102 R HN 0.922 nan 8.270 nan 0.000 0.467 103 G N -0.709 107.970 108.800 -0.201 0.000 2.218 103 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 103 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 103 G C 0.024 174.848 174.900 -0.126 0.000 0.994 103 G CA 0.045 45.059 45.100 -0.143 0.000 0.637 103 G HN 0.154 nan 8.290 nan 0.000 0.505 104 V N 2.639 122.464 119.914 -0.149 0.000 2.509 104 V HA 0.675 4.795 4.120 -0.000 0.000 0.284 104 V C 0.932 176.958 176.094 -0.112 0.000 1.047 104 V CA 0.420 62.645 62.300 -0.126 0.000 0.952 104 V CB 1.447 33.187 31.823 -0.139 0.000 0.988 104 V HN 0.697 nan 8.190 nan 0.000 0.469 105 T N 2.877 117.376 114.554 -0.091 0.000 2.952 105 T HA 0.455 4.805 4.350 -0.000 0.000 0.286 105 T C -1.987 172.666 174.700 -0.077 0.000 1.024 105 T CA -2.086 59.966 62.100 -0.080 0.000 1.029 105 T CB 1.818 70.647 68.868 -0.065 0.000 1.094 105 T HN 0.330 nan 8.240 nan 0.000 0.515 106 P HA -0.217 nan 4.420 nan 0.000 0.221 106 P C 1.407 178.670 177.300 -0.062 0.000 1.160 106 P CA 1.541 64.602 63.100 -0.065 0.000 0.933 106 P CB 0.021 31.689 31.700 -0.054 0.000 0.793 107 R N -1.229 119.238 120.500 -0.055 0.000 2.285 107 R HA -0.085 4.255 4.340 -0.000 0.000 0.213 107 R C 1.349 177.614 176.300 -0.058 0.000 1.068 107 R CA 1.035 57.104 56.100 -0.052 0.000 1.004 107 R CB -0.560 29.713 30.300 -0.044 0.000 0.873 107 R HN 0.296 nan 8.270 nan 0.000 0.467 108 D N 0.026 120.386 120.400 -0.067 0.000 2.323 108 D HA -0.061 4.579 4.640 -0.000 0.000 0.209 108 D C 0.099 176.348 176.300 -0.085 0.000 0.973 108 D CA 0.382 54.338 54.000 -0.073 0.000 0.874 108 D CB 0.038 40.791 40.800 -0.078 0.000 0.930 108 D HN 0.017 nan 8.370 nan 0.000 0.521 109 L N 1.924 123.094 121.223 -0.088 0.000 2.385 109 L HA 0.108 4.448 4.340 -0.000 0.000 0.281 109 L C 1.264 178.075 176.870 -0.099 0.000 1.106 109 L CA 0.239 55.018 54.840 -0.102 0.000 0.856 109 L CB 0.234 42.231 42.059 -0.102 0.000 1.186 109 L HN -0.219 nan 8.230 nan 0.000 0.453 110 R N 3.229 123.662 120.500 -0.113 0.000 2.052 110 R HA 0.221 4.560 4.340 -0.000 0.000 0.224 110 R C -0.427 175.794 176.300 -0.131 0.000 1.149 110 R CA 0.541 56.575 56.100 -0.110 0.000 0.962 110 R CB 0.107 30.341 30.300 -0.109 0.000 0.856 110 R HN 0.483 nan 8.270 nan 0.000 0.433 111 L N 0.330 121.444 121.223 -0.182 0.000 2.422 111 L HA 0.476 4.816 4.340 -0.000 0.000 0.264 111 L C -1.544 175.166 176.870 -0.266 0.000 0.984 111 L CA -0.446 54.260 54.840 -0.225 0.000 0.819 111 L CB 2.228 44.112 42.059 -0.293 0.000 1.330 111 L HN -0.043 nan 8.230 nan 0.000 0.410 112 I N 5.379 125.811 120.570 -0.230 0.000 2.382 112 I HA 0.425 4.595 4.170 -0.000 0.000 0.286 112 I C -0.861 175.109 176.117 -0.244 0.000 1.002 112 I CA -0.397 60.770 61.300 -0.222 0.000 1.135 112 I CB 1.448 39.370 38.000 -0.130 0.000 1.288 112 I HN 0.464 nan 8.210 nan 0.000 0.448 113 L N 6.739 127.754 121.223 -0.348 0.000 2.334 113 L HA 0.660 5.000 4.340 -0.000 0.000 0.270 113 L C -0.635 176.195 176.870 -0.066 0.000 1.018 113 L CA -0.743 53.894 54.840 -0.339 0.000 0.811 113 L CB 1.627 43.092 42.059 -0.990 0.000 1.271 113 L HN 0.394 nan 8.230 nan 0.000 0.443 114 L N 0.053 121.396 121.223 0.201 0.000 2.370 114 L HA 0.399 4.739 4.340 -0.000 0.000 0.266 114 L C 0.910 178.026 176.870 0.409 0.000 1.002 114 L CA -0.360 54.625 54.840 0.241 0.000 0.818 114 L CB 2.313 44.453 42.059 0.136 0.000 1.325 114 L HN 0.833 nan 8.230 nan 0.000 0.418 115 S N -0.186 115.702 115.700 0.312 0.000 2.362 115 S HA 0.009 4.479 4.470 -0.000 0.000 0.221 115 S C 0.393 175.108 174.600 0.192 0.000 1.032 115 S CA 0.599 58.927 58.200 0.215 0.000 0.973 115 S CB -0.187 63.041 63.200 0.046 0.000 0.849 115 S HN 0.832 nan 8.310 nan 0.000 0.465 116 H N -1.586 117.498 119.070 0.024 0.000 3.024 116 H HA 0.574 5.130 4.556 -0.000 0.000 0.324 116 H C -1.331 173.982 175.328 -0.026 0.000 1.347 116 H CA -0.463 55.563 56.048 -0.037 0.000 1.182 116 H CB 1.015 30.730 29.762 -0.078 0.000 1.889 116 H HN 0.203 nan 8.280 nan 0.000 0.528 117 A N 2.615 125.418 122.820 -0.029 0.000 3.135 117 A HA 0.217 4.537 4.320 -0.000 0.000 0.253 117 A C -0.391 177.224 177.584 0.052 0.000 1.638 117 A CA -0.181 51.862 52.037 0.010 0.000 1.295 117 A CB -1.423 17.669 19.000 0.152 0.000 1.106 117 A HN 0.676 nan 8.150 nan 0.000 0.648 118 H N -1.069 117.928 119.070 -0.123 0.000 2.615 118 H HA 0.502 5.057 4.556 -0.000 0.000 0.346 118 H C 1.508 176.553 175.328 -0.471 0.000 1.200 118 H CA -0.478 55.528 56.048 -0.070 0.000 1.264 118 H CB 1.696 31.551 29.762 0.155 0.000 1.699 118 H HN 0.381 nan 8.280 nan 0.000 0.567 119 A N 0.850 123.548 122.820 -0.204 0.000 1.972 119 A HA -0.178 4.141 4.320 -0.000 0.000 0.219 119 A C 1.505 178.952 177.584 -0.228 0.000 1.169 119 A CA 1.441 53.272 52.037 -0.345 0.000 0.635 119 A CB -0.242 18.778 19.000 0.033 0.000 0.810 119 A HN 0.655 nan 8.150 nan 0.000 0.446 120 N N -0.834 117.800 118.700 -0.109 0.000 2.398 120 N HA 0.029 4.769 4.740 -0.000 0.000 0.188 120 N C 0.686 175.864 175.510 -0.553 0.000 1.122 120 N CA 0.568 53.472 53.050 -0.243 0.000 0.866 120 N CB -0.051 38.332 38.487 -0.173 0.000 0.970 120 N HN 0.681 nan 8.380 nan 0.000 0.462 121 H N -1.935 117.017 119.070 -0.195 0.000 3.400 121 H HA 0.393 4.949 4.556 -0.000 0.000 0.251 121 H C 0.309 175.515 175.328 -0.203 0.000 1.040 121 H CA 0.226 56.157 56.048 -0.196 0.000 1.175 121 H CB 1.105 30.698 29.762 -0.282 0.000 1.487 121 H HN 0.133 nan 8.280 nan 0.000 0.505 122 A N 0.610 123.300 122.820 -0.218 0.000 2.624 122 A HA 0.375 4.694 4.320 -0.000 0.000 0.287 122 A C 2.067 179.474 177.584 -0.295 0.000 1.087 122 A CA 0.500 52.400 52.037 -0.228 0.000 0.964 122 A CB -0.161 18.708 19.000 -0.218 0.000 1.231 122 A HN 0.279 nan 8.150 nan 0.000 0.551 123 G N 2.059 110.683 108.800 -0.295 0.000 2.513 123 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 123 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 123 G C -0.260 174.641 174.900 0.001 0.000 1.160 123 G CA 1.726 46.729 45.100 -0.161 0.000 0.767 123 G HN 0.506 nan 8.290 nan 0.000 0.571 124 P HA 0.288 nan 4.420 nan 0.000 0.263 124 P C 1.438 178.747 177.300 0.015 0.000 1.448 124 P CA -0.243 62.864 63.100 0.012 0.000 0.983 124 P CB 0.817 32.513 31.700 -0.007 0.000 1.481 125 V N 1.128 121.059 119.914 0.029 0.000 2.332 125 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 125 V C 2.692 178.805 176.094 0.030 0.000 1.055 125 V CA 2.635 64.950 62.300 0.026 0.000 1.038 125 V CB -1.333 30.520 31.823 0.050 0.000 0.651 125 V HN 0.177 nan 8.190 nan 0.000 0.450 126 A N -0.699 122.155 122.820 0.057 0.000 1.898 126 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 126 A C 2.257 179.852 177.584 0.017 0.000 1.181 126 A CA 1.951 54.010 52.037 0.037 0.000 0.620 126 A CB -0.474 18.553 19.000 0.046 0.000 0.819 126 A HN 0.637 nan 8.150 nan 0.000 0.442 127 E N -0.214 119.997 120.200 0.018 0.000 2.107 127 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 127 E C 1.834 178.429 176.600 -0.008 0.000 0.982 127 E CA 0.708 57.112 56.400 0.006 0.000 0.809 127 E CB -0.174 29.532 29.700 0.010 0.000 0.756 127 E HN 0.608 nan 8.360 nan 0.000 0.459 128 L N 0.359 121.574 121.223 -0.013 0.000 2.201 128 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 128 L C 2.441 179.291 176.870 -0.033 0.000 1.105 128 L CA 0.961 55.783 54.840 -0.030 0.000 0.775 128 L CB -0.184 41.851 42.059 -0.040 0.000 0.913 128 L HN 0.085 nan 8.230 nan 0.000 0.440 129 K N -0.201 120.184 120.400 -0.024 0.000 2.044 129 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 129 K C 2.245 178.830 176.600 -0.024 0.000 1.049 129 K CA 0.841 57.112 56.287 -0.026 0.000 0.945 129 K CB 0.025 32.514 32.500 -0.017 0.000 0.724 129 K HN 0.208 nan 8.250 nan 0.000 0.440 130 R N 0.534 121.024 120.500 -0.017 0.000 2.091 130 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 130 R C 2.032 178.319 176.300 -0.021 0.000 1.136 130 R CA 1.305 57.395 56.100 -0.016 0.000 0.959 130 R CB -0.131 30.163 30.300 -0.011 0.000 0.856 130 R HN 0.162 nan 8.270 nan 0.000 0.437 131 R N 0.153 120.638 120.500 -0.024 0.000 2.300 131 R HA 0.050 4.390 4.340 -0.000 0.000 0.199 131 R C 1.059 177.337 176.300 -0.037 0.000 0.920 131 R CA 0.815 56.898 56.100 -0.028 0.000 1.046 131 R CB 0.542 30.825 30.300 -0.028 0.000 0.984 131 R HN 0.283 nan 8.270 nan 0.000 0.493 132 T N -4.494 110.036 114.554 -0.041 0.000 2.604 132 T HA 0.392 4.742 4.350 -0.000 0.000 0.267 132 T C 0.861 175.533 174.700 -0.047 0.000 0.923 132 T CA -0.418 61.653 62.100 -0.049 0.000 1.077 132 T CB 1.656 70.487 68.868 -0.061 0.000 1.392 132 T HN -0.026 nan 8.240 nan 0.000 0.531 133 G N -0.009 108.758 108.800 -0.054 0.000 3.371 133 G HA2 0.518 4.478 3.960 -0.000 0.000 0.248 133 G HA3 0.518 4.478 3.960 -0.000 0.000 0.248 133 G C 0.511 175.376 174.900 -0.058 0.000 1.161 133 G CA 0.011 45.080 45.100 -0.051 0.000 0.796 133 G HN 1.087 nan 8.290 nan 0.000 0.539 134 A N 0.727 123.510 122.820 -0.062 0.000 2.450 134 A HA 0.566 4.886 4.320 -0.000 0.000 0.255 134 A C 0.354 177.902 177.584 -0.060 0.000 1.096 134 A CA 0.091 52.085 52.037 -0.072 0.000 0.778 134 A CB 0.481 19.436 19.000 -0.076 0.000 1.031 134 A HN 0.317 nan 8.150 nan 0.000 0.494 135 K N 1.318 121.677 120.400 -0.069 0.000 2.208 135 K HA 0.608 4.928 4.320 -0.000 0.000 0.247 135 K C -1.223 175.336 176.600 -0.068 0.000 0.953 135 K CA -0.714 55.539 56.287 -0.057 0.000 0.837 135 K CB 2.261 34.730 32.500 -0.051 0.000 1.131 135 K HN 0.408 nan 8.250 nan 0.000 0.431 136 V N 1.708 121.595 119.914 -0.045 0.000 2.417 136 V HA 0.486 4.606 4.120 -0.000 0.000 0.291 136 V C -0.601 175.481 176.094 -0.021 0.000 1.024 136 V CA -0.799 61.477 62.300 -0.041 0.000 0.861 136 V CB 1.394 33.209 31.823 -0.012 0.000 0.985 136 V HN 0.883 nan 8.190 nan 0.000 0.436 137 A N 4.255 127.059 122.820 -0.027 0.000 2.273 137 A HA 0.952 5.272 4.320 -0.000 0.000 0.315 137 A C -0.117 177.538 177.584 0.119 0.000 1.256 137 A CA -0.113 51.945 52.037 0.035 0.000 0.851 137 A CB 1.050 20.061 19.000 0.017 0.000 1.172 137 A HN 1.379 nan 8.150 nan 0.000 0.508 138 A N 2.963 125.861 122.820 0.130 0.000 2.587 138 A HA 0.722 5.042 4.320 -0.000 0.000 0.293 138 A C -0.401 177.247 177.584 0.107 0.000 1.087 138 A CA -0.827 51.295 52.037 0.141 0.000 0.692 138 A CB 0.891 19.945 19.000 0.090 0.000 1.291 138 A HN 1.155 nan 8.150 nan 0.000 0.407 139 N N 0.803 119.529 118.700 0.043 0.000 2.399 139 N HA 0.410 5.149 4.740 -0.000 0.000 0.250 139 N C 1.114 176.628 175.510 0.006 0.000 1.272 139 N CA 0.178 53.243 53.050 0.026 0.000 0.928 139 N CB 0.572 38.921 38.487 -0.230 0.000 1.158 139 N HN 0.869 nan 8.380 nan 0.000 0.463 140 A N 0.312 123.156 122.820 0.040 0.000 1.927 140 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 140 A C 1.903 179.477 177.584 -0.016 0.000 1.185 140 A CA 1.483 53.532 52.037 0.020 0.000 0.639 140 A CB -0.707 18.314 19.000 0.034 0.000 0.820 140 A HN 0.773 nan 8.150 nan 0.000 0.451 141 E N -0.076 120.092 120.200 -0.053 0.000 2.017 141 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 141 E C 2.437 178.997 176.600 -0.067 0.000 0.997 141 E CA 1.431 57.781 56.400 -0.082 0.000 0.804 141 E CB -0.676 28.942 29.700 -0.136 0.000 0.757 141 E HN 0.551 nan 8.360 nan 0.000 0.448 142 S N 0.882 116.535 115.700 -0.079 0.000 2.374 142 S HA -0.196 4.273 4.470 -0.000 0.000 0.227 142 S C 2.040 176.649 174.600 0.014 0.000 1.037 142 S CA 1.238 59.423 58.200 -0.025 0.000 1.024 142 S CB -0.243 62.944 63.200 -0.020 0.000 0.861 142 S HN 0.419 nan 8.310 nan 0.000 0.456 143 A N 1.138 123.964 122.820 0.009 0.000 1.877 143 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 143 A C 2.440 180.032 177.584 0.013 0.000 1.186 143 A CA 1.876 53.926 52.037 0.021 0.000 0.620 143 A CB -1.084 17.929 19.000 0.022 0.000 0.822 143 A HN 0.630 nan 8.150 nan 0.000 0.443 144 V N -2.025 117.888 119.914 -0.001 0.000 2.809 144 V HA -0.099 4.021 4.120 -0.000 0.000 0.256 144 V C 2.110 178.200 176.094 -0.006 0.000 1.080 144 V CA 2.079 64.375 62.300 -0.007 0.000 1.102 144 V CB -0.520 31.293 31.823 -0.016 0.000 0.705 144 V HN 0.333 nan 8.190 nan 0.000 0.475 145 L N -0.228 121.000 121.223 0.008 0.000 2.068 145 L HA 0.156 4.496 4.340 -0.000 0.000 0.204 145 L C 2.254 179.154 176.870 0.050 0.000 1.076 145 L CA 2.179 57.038 54.840 0.031 0.000 0.753 145 L CB -0.838 41.254 42.059 0.055 0.000 0.910 145 L HN 0.399 nan 8.230 nan 0.000 0.439 146 L N 0.328 121.612 121.223 0.102 0.000 2.021 146 L HA -0.225 4.114 4.340 -0.000 0.000 0.215 146 L C 2.422 179.290 176.870 -0.004 0.000 1.074 146 L CA 2.323 57.247 54.840 0.141 0.000 0.760 146 L CB -1.020 41.124 42.059 0.142 0.000 0.889 146 L HN 0.300 nan 8.230 nan 0.000 0.433 147 A N -0.133 122.682 122.820 -0.010 0.000 2.067 147 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 147 A C 2.108 179.650 177.584 -0.070 0.000 1.158 147 A CA 1.486 53.503 52.037 -0.033 0.000 0.661 147 A CB -0.609 18.382 19.000 -0.015 0.000 0.801 147 A HN 0.707 nan 8.150 nan 0.000 0.452 148 R N -1.756 118.689 120.500 -0.092 0.000 2.468 148 R HA 0.404 4.744 4.340 -0.000 0.000 0.280 148 R C 0.844 177.030 176.300 -0.189 0.000 0.963 148 R CA 0.467 56.505 56.100 -0.105 0.000 1.083 148 R CB -0.517 29.745 30.300 -0.063 0.000 1.200 148 R HN 0.654 nan 8.270 nan 0.000 0.541 149 G N 0.625 109.212 108.800 -0.356 0.000 2.182 149 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.248 149 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.248 149 G C 0.839 175.237 174.900 -0.837 0.000 1.042 149 G CA 0.119 44.787 45.100 -0.721 0.000 0.775 149 G HN 0.922 nan 8.290 nan 0.000 0.501 150 G N -1.508 106.997 108.800 -0.492 0.000 2.189 150 G HA2 0.024 3.984 3.960 -0.000 0.000 0.267 150 G HA3 0.024 3.984 3.960 -0.000 0.000 0.267 150 G C 0.996 175.938 174.900 0.069 0.000 0.975 150 G CA 1.551 46.691 45.100 0.067 0.000 0.644 150 G HN 2.490 nan 8.290 nan 0.000 0.537 151 S N -0.184 115.498 115.700 -0.031 0.000 2.576 151 S HA 0.437 4.907 4.470 -0.000 0.000 0.276 151 S C 0.586 175.202 174.600 0.025 0.000 1.339 151 S CA 0.941 59.145 58.200 0.006 0.000 1.039 151 S CB 1.624 64.807 63.200 -0.029 0.000 0.902 151 S HN 1.481 nan 8.310 nan 0.000 0.516 152 D N 0.335 120.757 120.400 0.037 0.000 2.746 152 D HA -0.205 4.435 4.640 -0.000 0.000 0.236 152 D C -0.649 175.672 176.300 0.035 0.000 1.129 152 D CA 1.037 55.052 54.000 0.025 0.000 0.691 152 D CB -1.887 38.913 40.800 -0.001 0.000 1.077 152 D HN 0.884 nan 8.370 nan 0.000 0.432 153 D N -0.084 120.373 120.400 0.095 0.000 2.417 153 D HA 0.118 4.758 4.640 -0.000 0.000 0.250 153 D C 2.102 178.417 176.300 0.025 0.000 1.166 153 D CA -0.275 53.808 54.000 0.139 0.000 0.881 153 D CB 0.421 41.410 40.800 0.316 0.000 1.164 153 D HN 0.232 nan 8.370 nan 0.000 0.467 154 L N 3.304 124.455 121.223 -0.120 0.000 2.123 154 L HA -0.290 4.050 4.340 -0.000 0.000 0.217 154 L C 1.410 177.981 176.870 -0.498 0.000 1.081 154 L CA 1.331 55.946 54.840 -0.375 0.000 0.772 154 L CB -0.558 41.118 42.059 -0.638 0.000 0.890 154 L HN 0.710 nan 8.230 nan 0.000 0.437 155 H N -3.628 115.368 119.070 -0.125 0.000 3.058 155 H HA 0.163 4.719 4.556 -0.000 0.000 0.258 155 H C 1.223 176.323 175.328 -0.379 0.000 1.015 155 H CA 0.347 56.203 56.048 -0.319 0.000 1.210 155 H CB 0.613 29.962 29.762 -0.688 0.000 1.481 155 H HN 0.269 nan 8.280 nan 0.000 0.492 156 F N 0.484 120.526 119.950 0.154 0.000 2.767 156 F HA 0.369 4.896 4.527 -0.000 0.000 0.323 156 F C 1.486 177.331 175.800 0.076 0.000 1.091 156 F CA 0.483 58.557 58.000 0.124 0.000 1.192 156 F CB 0.999 40.064 39.000 0.109 0.000 1.056 156 F HN 0.173 nan 8.300 nan 0.000 0.571 161 G N 0.944 109.832 108.800 0.147 0.000 2.712 161 G HA2 0.143 4.103 3.960 -0.000 0.000 0.212 161 G HA3 0.143 4.103 3.960 -0.000 0.000 0.212 161 G C 1.050 175.997 174.900 0.079 0.000 1.142 161 G CA 0.239 45.420 45.100 0.135 0.000 0.789 161 G HN 0.425 nan 8.290 nan 0.000 0.535 162 I N -0.724 119.887 120.570 0.069 0.000 2.864 162 I HA 0.320 4.490 4.170 -0.000 0.000 0.328 162 I C -0.213 175.996 176.117 0.154 0.000 1.436 162 I CA -0.801 60.522 61.300 0.038 0.000 0.821 162 I CB 0.488 38.406 38.000 -0.137 0.000 2.121 162 I HN -0.096 nan 8.210 nan 0.000 0.582 163 T N -0.196 114.433 114.554 0.126 0.000 2.869 163 T HA 0.550 4.900 4.350 -0.000 0.000 0.295 163 T C -0.195 174.613 174.700 0.179 0.000 0.987 163 T CA -0.133 62.030 62.100 0.104 0.000 1.109 163 T CB 1.043 69.920 68.868 0.016 0.000 0.932 163 T HN 0.502 nan 8.240 nan 0.000 0.518 164 Y N 0.288 120.608 120.300 0.034 0.000 2.675 164 Y HA 0.820 5.370 4.550 -0.000 0.000 0.328 164 Y C -2.926 172.987 175.900 0.022 0.000 1.092 164 Y CA -3.556 54.560 58.100 0.026 0.000 1.190 164 Y CB -0.074 38.404 38.460 0.030 0.000 1.350 164 Y HN 0.373 nan 8.280 nan 0.000 0.525 165 P HA 0.285 nan 4.420 nan 0.000 0.284 165 P C -2.585 174.676 177.300 -0.065 0.000 1.253 165 P CA -1.318 61.773 63.100 -0.015 0.000 0.800 165 P CB 0.917 32.640 31.700 0.039 0.000 0.961 169 N N 0.860 119.566 118.700 0.011 0.000 2.479 169 N HA 0.565 5.305 4.740 -0.000 0.000 0.285 169 N C 0.238 175.755 175.510 0.013 0.000 1.075 169 N CA 0.350 53.405 53.050 0.008 0.000 0.967 169 N CB 1.923 40.411 38.487 0.002 0.000 1.137 169 N HN 0.991 nan 8.380 nan 0.000 0.472 170 A N 1.072 123.902 122.820 0.016 0.000 2.351 170 A HA 0.183 4.503 4.320 -0.000 0.000 0.257 170 A C 0.638 178.229 177.584 0.012 0.000 1.087 170 A CA -0.204 51.845 52.037 0.019 0.000 0.798 170 A CB 0.513 19.531 19.000 0.029 0.000 1.033 170 A HN 0.655 nan 8.150 nan 0.000 0.488 171 D N -0.291 120.114 120.400 0.008 0.000 2.394 171 D HA 0.082 4.722 4.640 -0.000 0.000 0.226 171 D C 0.550 176.856 176.300 0.010 0.000 0.990 171 D CA 0.738 54.739 54.000 0.002 0.000 0.902 171 D CB 0.421 41.214 40.800 -0.011 0.000 1.038 171 D HN 0.516 nan 8.370 nan 0.000 0.499 172 R N 0.827 121.338 120.500 0.020 0.000 2.686 172 R HA 0.391 4.731 4.340 -0.000 0.000 0.286 172 R C -1.226 175.108 176.300 0.057 0.000 0.969 172 R CA -0.574 55.547 56.100 0.035 0.000 0.898 172 R CB 1.850 32.170 30.300 0.034 0.000 1.183 172 R HN -0.168 nan 8.270 nan 0.000 0.456 173 I N 5.730 126.338 120.570 0.063 0.000 2.330 173 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 173 I C 0.422 176.606 176.117 0.113 0.000 1.001 173 I CA -0.609 60.741 61.300 0.083 0.000 1.193 173 I CB 1.176 39.216 38.000 0.067 0.000 1.345 173 I HN 0.386 nan 8.210 nan 0.000 0.461 174 V N 6.141 126.155 119.914 0.167 0.000 2.716 174 V HA 0.644 4.764 4.120 -0.000 0.000 0.304 174 V C -0.043 176.201 176.094 0.251 0.000 1.053 174 V CA -0.705 61.716 62.300 0.202 0.000 0.984 174 V CB 2.172 34.165 31.823 0.283 0.000 1.021 174 V HN 0.594 nan 8.190 nan 0.000 0.467 175 M N 2.211 121.883 119.600 0.120 0.000 2.644 175 M HA 0.440 4.920 4.480 -0.000 0.000 0.316 175 M C -0.544 175.478 176.300 -0.463 0.000 1.200 175 M CA -0.469 54.792 55.300 -0.064 0.000 0.944 175 M CB 1.242 33.789 32.600 -0.087 0.000 1.691 175 M HN 0.953 nan 8.290 nan 0.000 0.471 176 D N 0.820 120.467 120.400 -1.255 0.000 2.493 176 D HA 0.288 4.928 4.640 -0.000 0.000 0.240 176 D C 1.159 177.115 176.300 -0.575 0.000 1.142 176 D CA 1.952 55.068 54.000 -1.474 0.000 0.872 176 D CB 0.454 40.379 40.800 -1.458 0.000 1.173 176 D HN 0.836 nan 8.370 nan 0.000 0.467 177 G N 3.021 111.573 108.800 -0.414 0.000 2.143 177 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.248 177 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.248 177 G C 0.341 175.150 174.900 -0.151 0.000 0.991 177 G CA 0.466 45.413 45.100 -0.254 0.000 0.689 177 G HN 0.658 nan 8.290 nan 0.000 0.522 178 E N 0.005 120.136 120.200 -0.114 0.000 2.366 178 E HA 0.515 4.865 4.350 -0.000 0.000 0.266 178 E C 0.767 177.428 176.600 0.101 0.000 1.051 178 E CA -0.176 56.228 56.400 0.006 0.000 0.884 178 E CB 1.193 30.924 29.700 0.052 0.000 1.006 178 E HN 0.867 nan 8.360 nan 0.000 0.417 179 V N 2.692 122.678 119.914 0.120 0.000 2.547 179 V HA 0.608 4.728 4.120 -0.000 0.000 0.299 179 V C -0.375 175.839 176.094 0.200 0.000 1.040 179 V CA -0.657 61.753 62.300 0.183 0.000 0.913 179 V CB 1.283 33.182 31.823 0.127 0.000 0.992 179 V HN 0.578 nan 8.190 nan 0.000 0.449 180 I N 3.388 124.121 120.570 0.271 0.000 2.439 180 I HA 0.367 4.537 4.170 -0.000 0.000 0.285 180 I C -0.182 176.097 176.117 0.271 0.000 1.021 180 I CA -0.275 61.154 61.300 0.214 0.000 1.091 180 I CB 2.029 40.112 38.000 0.138 0.000 1.242 180 I HN 0.627 nan 8.210 nan 0.000 0.439 181 T N 5.874 120.525 114.554 0.162 0.000 2.738 181 T HA 0.390 4.740 4.350 -0.000 0.000 0.298 181 T C -0.026 174.742 174.700 0.112 0.000 0.962 181 T CA -0.315 61.861 62.100 0.126 0.000 0.972 181 T CB 1.159 70.066 68.868 0.065 0.000 0.928 181 T HN 0.216 nan 8.240 nan 0.000 0.474 182 V N 2.983 122.993 119.914 0.160 0.000 2.378 182 V HA 0.602 4.722 4.120 -0.000 0.000 0.288 182 V C 1.026 177.138 176.094 0.030 0.000 1.016 182 V CA -0.707 61.650 62.300 0.094 0.000 0.840 182 V CB 1.086 32.980 31.823 0.118 0.000 0.994 182 V HN 1.127 nan 8.190 nan 0.000 0.431 183 G N 3.858 112.654 108.800 -0.006 0.000 2.371 183 G HA2 0.063 4.023 3.960 -0.000 0.000 0.299 183 G HA3 0.063 4.023 3.960 -0.000 0.000 0.299 183 G C 1.163 176.034 174.900 -0.048 0.000 1.014 183 G CA 0.658 45.737 45.100 -0.034 0.000 1.097 183 G HN 2.313 nan 8.290 nan 0.000 0.512 184 G N -1.515 107.267 108.800 -0.029 0.000 2.168 184 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.263 184 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.263 184 G C 0.365 175.232 174.900 -0.054 0.000 0.977 184 G CA 0.479 45.559 45.100 -0.034 0.000 0.659 184 G HN 1.234 nan 8.290 nan 0.000 0.533 185 I N 1.554 122.080 120.570 -0.074 0.000 2.330 185 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 185 I C 0.484 176.478 176.117 -0.206 0.000 1.001 185 I CA -0.690 60.507 61.300 -0.172 0.000 1.193 185 I CB 1.649 39.492 38.000 -0.261 0.000 1.345 185 I HN -0.113 nan 8.210 nan 0.000 0.461 186 V N 7.132 126.931 119.914 -0.192 0.000 2.406 186 V HA 0.325 4.445 4.120 -0.000 0.000 0.272 186 V C -0.339 175.676 176.094 -0.132 0.000 1.043 186 V CA -0.458 61.802 62.300 -0.066 0.000 0.915 186 V CB 0.618 32.457 31.823 0.028 0.000 0.988 186 V HN 0.336 nan 8.190 nan 0.000 0.466 187 F N 2.103 122.151 119.950 0.163 0.000 2.388 187 F HA 0.507 5.034 4.527 -0.000 0.000 0.358 187 F C 0.808 176.871 175.800 0.439 0.000 1.122 187 F CA -0.347 57.832 58.000 0.299 0.000 1.056 187 F CB 1.717 40.742 39.000 0.042 0.000 1.155 187 F HN 0.364 nan 8.300 nan 0.000 0.461 188 T N 3.120 118.040 114.554 0.610 0.000 2.767 188 T HA 0.637 4.987 4.350 -0.000 0.000 0.284 188 T C -0.116 174.629 174.700 0.076 0.000 0.973 188 T CA -0.586 61.690 62.100 0.293 0.000 0.996 188 T CB 1.224 70.147 68.868 0.092 0.000 0.927 188 T HN 0.658 nan 8.240 nan 0.000 0.456 189 A N 3.734 126.409 122.820 -0.242 0.000 2.301 189 A HA 0.523 4.843 4.320 -0.000 0.000 0.298 189 A C -0.242 176.989 177.584 -0.588 0.000 1.185 189 A CA -0.628 50.984 52.037 -0.708 0.000 0.830 189 A CB 0.226 18.857 19.000 -0.615 0.000 1.112 189 A HN 0.945 nan 8.150 nan 0.000 0.508 190 H N 3.020 121.993 119.070 -0.161 0.000 2.762 190 H HA 0.269 4.824 4.556 -0.000 0.000 0.310 190 H C -1.165 174.217 175.328 0.091 0.000 1.004 190 H CA -0.572 55.465 56.048 -0.019 0.000 1.267 190 H CB 0.593 30.343 29.762 -0.019 0.000 1.437 190 H HN 0.517 nan 8.280 nan 0.000 0.498 191 F N 4.240 124.132 119.950 -0.097 0.000 2.572 191 F HA 0.086 4.613 4.527 -0.000 0.000 0.370 191 F C 0.990 176.740 175.800 -0.083 0.000 1.103 191 F CA -0.086 57.852 58.000 -0.104 0.000 1.286 191 F CB 0.272 39.218 39.000 -0.090 0.000 1.105 191 F HN 0.507 nan 8.300 nan 0.000 0.583 195 G N 0.641 109.254 108.800 -0.311 0.000 2.123 195 G HA2 0.195 4.155 3.960 -0.000 0.000 0.100 195 G HA3 0.195 4.155 3.960 -0.000 0.000 0.100 195 G C 0.907 175.580 174.900 -0.380 0.000 1.023 195 G CA 1.085 45.537 45.100 -1.080 0.000 1.101 195 G HN 1.768 nan 8.290 nan 0.000 0.331 196 H N 1.944 120.783 119.070 -0.386 0.000 2.394 196 H HA 0.078 4.634 4.556 -0.000 0.000 0.297 196 H C 1.309 176.760 175.328 0.205 0.000 1.113 196 H CA 3.015 59.132 56.048 0.115 0.000 1.277 196 H CB -0.109 29.565 29.762 -0.146 0.000 1.370 196 H HN 0.739 nan 8.280 nan 0.000 0.506 197 T N -5.327 109.176 114.554 -0.084 0.000 2.894 197 T HA 0.288 4.638 4.350 -0.000 0.000 0.309 197 T C -2.282 172.358 174.700 -0.101 0.000 1.208 197 T CA -1.570 60.463 62.100 -0.112 0.000 1.016 197 T CB 2.222 70.952 68.868 -0.229 0.000 1.192 197 T HN -0.210 nan 8.240 nan 0.000 0.491 198 P HA 0.095 nan 4.420 nan 0.000 0.216 198 P C 1.418 178.603 177.300 -0.191 0.000 1.150 198 P CA 1.160 64.119 63.100 -0.236 0.000 0.837 198 P CB -0.216 31.282 31.700 -0.337 0.000 0.786 199 G N -1.284 107.399 108.800 -0.195 0.000 3.284 199 G HA2 0.031 3.991 3.960 -0.000 0.000 0.236 199 G HA3 0.031 3.991 3.960 -0.000 0.000 0.236 199 G C 0.204 174.943 174.900 -0.268 0.000 1.158 199 G CA -0.039 44.904 45.100 -0.263 0.000 0.774 199 G HN 0.126 nan 8.290 nan 0.000 0.545 200 S N 0.790 116.374 115.700 -0.195 0.000 2.558 200 S HA 0.328 4.798 4.470 -0.000 0.000 0.293 200 S C 0.366 174.839 174.600 -0.212 0.000 1.292 200 S CA 0.419 58.531 58.200 -0.147 0.000 1.063 200 S CB 0.757 63.866 63.200 -0.150 0.000 0.831 200 S HN 0.303 nan 8.310 nan 0.000 0.499 201 T N 2.072 116.530 114.554 -0.160 0.000 2.906 201 T HA 0.709 5.059 4.350 -0.000 0.000 0.295 201 T C -0.621 173.979 174.700 -0.168 0.000 1.075 201 T CA -0.618 61.341 62.100 -0.234 0.000 1.005 201 T CB 1.782 70.419 68.868 -0.384 0.000 1.136 201 T HN 0.663 nan 8.240 nan 0.000 0.498 202 A N 1.137 123.862 122.820 -0.158 0.000 2.318 202 A HA 0.742 5.062 4.320 -0.000 0.000 0.324 202 A C -1.704 175.893 177.584 0.021 0.000 1.170 202 A CA -0.779 51.251 52.037 -0.012 0.000 0.810 202 A CB 0.706 19.741 19.000 0.059 0.000 1.198 202 A HN 0.833 nan 8.150 nan 0.000 0.484 203 W N 1.468 123.029 121.300 0.435 0.000 2.475 203 W HA 0.536 5.196 4.660 -0.000 0.000 0.317 203 W C 0.244 177.114 176.519 0.584 0.000 1.046 203 W CA -0.195 57.508 57.345 0.596 0.000 1.215 203 W CB 2.410 32.305 29.460 0.725 0.000 1.335 203 W HN 0.788 nan 8.180 nan 0.000 0.471 204 T N 0.099 115.153 114.554 0.833 0.000 2.888 204 T HA 0.819 5.169 4.350 -0.000 0.000 0.284 204 T C -1.192 173.881 174.700 0.622 0.000 1.017 204 T CA -0.700 61.696 62.100 0.494 0.000 1.022 204 T CB 1.425 70.540 68.868 0.411 0.000 1.013 204 T HN 0.537 nan 8.240 nan 0.000 0.465 205 W N -0.441 120.959 121.300 0.167 0.000 3.571 205 W HA 0.565 5.225 4.660 -0.000 0.000 0.294 205 W C -1.606 174.915 176.519 0.003 0.000 1.257 205 W CA -1.045 56.293 57.345 -0.012 0.000 1.206 205 W CB 0.219 29.517 29.460 -0.271 0.000 1.325 205 W HN 0.650 nan 8.180 nan 0.000 0.546 206 T N 3.700 118.331 114.554 0.128 0.000 2.749 206 T HA 0.210 4.560 4.350 -0.000 0.000 0.295 206 T C -0.590 174.210 174.700 0.166 0.000 0.936 206 T CA 0.161 62.304 62.100 0.073 0.000 1.060 206 T CB 0.975 69.879 68.868 0.060 0.000 0.904 206 T HN 0.497 nan 8.240 nan 0.000 0.500 207 D N 1.234 121.719 120.400 0.141 0.000 2.607 207 D HA 0.601 5.241 4.640 -0.000 0.000 0.253 207 D C -0.141 176.217 176.300 0.098 0.000 1.171 207 D CA -0.221 53.898 54.000 0.200 0.000 1.084 207 D CB 1.885 42.822 40.800 0.229 0.000 1.203 207 D HN 0.597 nan 8.370 nan 0.000 0.629 208 T N -1.831 112.743 114.554 0.034 0.000 2.916 208 T HA 0.729 5.079 4.350 -0.000 0.000 0.305 208 T C -0.759 173.904 174.700 -0.061 0.000 1.119 208 T CA -0.901 61.193 62.100 -0.010 0.000 1.008 208 T CB 2.075 70.946 68.868 0.004 0.000 1.129 208 T HN 0.338 nan 8.240 nan 0.000 0.480 209 R N 1.534 122.010 120.500 -0.039 0.000 2.531 209 R HA 0.499 4.839 4.340 -0.000 0.000 0.293 209 R C -0.534 175.747 176.300 -0.030 0.000 1.124 209 R CA -0.350 55.722 56.100 -0.046 0.000 0.945 209 R CB 0.298 30.576 30.300 -0.037 0.000 1.195 209 R HN 0.893 nan 8.270 nan 0.000 0.433 210 N N 2.164 120.845 118.700 -0.031 0.000 2.925 210 N HA -0.179 4.561 4.740 -0.000 0.000 0.244 210 N C 0.656 176.160 175.510 -0.010 0.000 1.000 210 N CA 1.643 54.681 53.050 -0.019 0.000 0.895 210 N CB -1.007 37.471 38.487 -0.015 0.000 1.119 210 N HN 0.973 nan 8.380 nan 0.000 0.569 211 G N -1.092 107.703 108.800 -0.010 0.000 2.284 211 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.247 211 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.247 211 G C 0.019 174.925 174.900 0.010 0.000 1.012 211 G CA 0.610 45.713 45.100 0.005 0.000 0.618 211 G HN 0.466 nan 8.290 nan 0.000 0.521 212 K N 1.960 122.362 120.400 0.002 0.000 2.401 212 K HA 0.406 4.726 4.320 -0.000 0.000 0.278 212 K C -2.519 174.086 176.600 0.009 0.000 1.018 212 K CA -1.309 54.981 56.287 0.005 0.000 0.981 212 K CB 0.794 33.294 32.500 -0.001 0.000 0.933 212 K HN 0.127 nan 8.250 nan 0.000 0.477 213 P HA 0.051 nan 4.420 nan 0.000 0.276 213 P C -0.993 176.313 177.300 0.010 0.000 1.243 213 P CA -0.316 62.797 63.100 0.021 0.000 0.768 213 P CB 0.721 32.435 31.700 0.024 0.000 0.856 214 V N 5.169 125.088 119.914 0.008 0.000 2.376 214 V HA 0.354 4.474 4.120 -0.000 0.000 0.287 214 V C 0.456 176.527 176.094 -0.039 0.000 1.015 214 V CA -0.722 61.571 62.300 -0.011 0.000 0.834 214 V CB 1.262 33.078 31.823 -0.012 0.000 1.001 214 V HN 0.391 nan 8.190 nan 0.000 0.428 215 R N 4.908 125.380 120.500 -0.047 0.000 2.242 215 R HA 0.523 4.863 4.340 -0.000 0.000 0.334 215 R C -0.596 175.608 176.300 -0.160 0.000 1.071 215 R CA -0.057 55.992 56.100 -0.084 0.000 0.922 215 R CB 0.649 30.925 30.300 -0.039 0.000 1.023 215 R HN 0.627 nan 8.270 nan 0.000 0.458 216 I N 2.556 122.919 120.570 -0.346 0.000 2.321 216 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 216 I C 0.160 175.962 176.117 -0.525 0.000 0.998 216 I CA -0.598 60.388 61.300 -0.524 0.000 1.227 216 I CB 1.669 39.084 38.000 -0.974 0.000 1.368 216 I HN 0.591 nan 8.210 nan 0.000 0.466 217 A N 6.786 129.455 122.820 -0.252 0.000 2.256 217 A HA 0.382 4.702 4.320 -0.000 0.000 0.317 217 A C -1.094 176.505 177.584 0.026 0.000 1.318 217 A CA -0.358 51.618 52.037 -0.101 0.000 0.894 217 A CB 0.326 19.297 19.000 -0.049 0.000 1.165 217 A HN 0.592 nan 8.150 nan 0.000 0.525 218 Y N 3.158 123.449 120.300 -0.015 0.000 2.518 218 Y HA 0.512 5.062 4.550 -0.000 0.000 0.344 218 Y C 0.278 176.288 175.900 0.184 0.000 0.982 218 Y CA -1.313 56.870 58.100 0.138 0.000 1.234 218 Y CB 0.416 39.116 38.460 0.400 0.000 1.114 218 Y HN 0.763 nan 8.280 nan 0.000 0.515 219 A N 5.155 127.901 122.820 -0.124 0.000 2.274 219 A HA 0.350 4.670 4.320 -0.000 0.000 0.309 219 A C -0.247 177.196 177.584 -0.236 0.000 1.226 219 A CA -0.734 51.239 52.037 -0.106 0.000 0.853 219 A CB 0.183 19.230 19.000 0.078 0.000 1.146 219 A HN 0.727 nan 8.150 nan 0.000 0.518 220 D N 1.822 122.118 120.400 -0.172 0.000 2.378 220 D HA 0.224 4.864 4.640 -0.000 0.000 0.238 220 D C 0.565 176.861 176.300 -0.006 0.000 1.180 220 D CA 0.529 54.460 54.000 -0.116 0.000 0.895 220 D CB 0.641 41.413 40.800 -0.048 0.000 1.192 220 D HN 0.488 nan 8.370 nan 0.000 0.438 221 S N 1.078 116.745 115.700 -0.056 0.000 2.554 221 S HA -0.003 4.466 4.470 -0.000 0.000 0.290 221 S C 0.999 175.580 174.600 -0.032 0.000 1.309 221 S CA -0.175 58.004 58.200 -0.034 0.000 1.047 221 S CB 0.344 63.323 63.200 -0.367 0.000 0.828 221 S HN 0.418 nan 8.310 nan 0.000 0.509 222 L N 1.427 122.683 121.223 0.055 0.000 2.818 222 L HA 0.160 4.499 4.340 -0.000 0.000 0.243 222 L C 1.047 178.046 176.870 0.215 0.000 1.185 222 L CA -0.197 54.674 54.840 0.052 0.000 0.988 222 L CB 0.004 42.072 42.059 0.014 0.000 1.292 222 L HN 0.725 nan 8.230 nan 0.000 0.519 223 S N -0.083 115.677 115.700 0.100 0.000 2.632 223 S HA 0.795 5.265 4.470 -0.000 0.000 0.271 223 S C -0.082 174.658 174.600 0.233 0.000 1.260 223 S CA -0.132 58.141 58.200 0.120 0.000 1.010 223 S CB 2.321 65.510 63.200 -0.018 0.000 0.965 223 S HN 0.153 nan 8.310 nan 0.000 0.534 227 G N 1.298 110.000 108.800 -0.162 0.000 2.246 227 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.273 227 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.273 227 G C -0.093 174.805 174.900 -0.005 0.000 1.055 227 G CA -0.099 44.959 45.100 -0.070 0.000 0.851 227 G HN 0.461 nan 8.290 nan 0.000 0.500 228 Y N -0.667 119.531 120.300 -0.170 0.000 2.316 228 Y HA 0.486 5.036 4.550 -0.000 0.000 0.324 228 Y C 0.968 176.785 175.900 -0.139 0.000 1.267 228 Y CA -1.742 56.215 58.100 -0.238 0.000 1.311 228 Y CB 0.844 39.041 38.460 -0.438 0.000 1.267 228 Y HN 0.273 nan 8.280 nan 0.000 0.516 229 Q N 3.136 122.998 119.800 0.103 0.000 2.423 229 Q HA 0.210 4.550 4.340 -0.000 0.000 0.235 229 Q C 0.249 176.268 176.000 0.030 0.000 1.100 229 Q CA -0.003 55.825 55.803 0.041 0.000 0.908 229 Q CB 0.152 28.914 28.738 0.040 0.000 1.312 229 Q HN 0.853 nan 8.270 nan 0.000 0.497 230 L N 2.402 123.599 121.223 -0.043 0.000 2.049 230 L HA -0.093 4.247 4.340 -0.000 0.000 0.203 230 L C 0.939 177.775 176.870 -0.056 0.000 1.074 230 L CA 0.722 55.519 54.840 -0.072 0.000 0.749 230 L CB -0.338 41.573 42.059 -0.248 0.000 0.907 230 L HN 0.550 nan 8.230 nan 0.000 0.439 231 Q N 0.990 120.747 119.800 -0.072 0.000 2.286 231 Q HA 0.393 4.733 4.340 -0.000 0.000 0.257 231 Q C 0.607 176.586 176.000 -0.034 0.000 0.941 231 Q CA 0.018 55.791 55.803 -0.051 0.000 0.912 231 Q CB 0.749 29.453 28.738 -0.058 0.000 1.192 231 Q HN 0.320 nan 8.270 nan 0.000 0.410 232 G N 2.783 111.563 108.800 -0.033 0.000 2.338 232 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.296 232 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.296 232 G C -0.389 174.500 174.900 -0.019 0.000 1.040 232 G CA 0.055 45.135 45.100 -0.033 0.000 1.004 232 G HN 0.715 nan 8.290 nan 0.000 0.509 233 N N 0.639 119.336 118.700 -0.006 0.000 2.401 233 N HA 0.259 4.999 4.740 -0.000 0.000 0.255 233 N C -0.395 175.124 175.510 0.014 0.000 1.110 233 N CA -1.758 51.306 53.050 0.023 0.000 0.949 233 N CB 1.396 39.932 38.487 0.081 0.000 1.110 233 N HN 0.134 nan 8.380 nan 0.000 0.490 234 P HA -0.044 nan 4.420 nan 0.000 0.226 234 P C 0.880 178.178 177.300 -0.003 0.000 1.153 234 P CA 0.721 63.816 63.100 -0.009 0.000 0.777 234 P CB 0.591 32.283 31.700 -0.014 0.000 0.794 235 R N -1.833 118.665 120.500 -0.003 0.000 2.210 235 R HA 0.069 4.409 4.340 -0.000 0.000 0.203 235 R C 0.391 176.706 176.300 0.025 0.000 1.010 235 R CA 0.578 56.660 56.100 -0.030 0.000 1.008 235 R CB -0.488 29.750 30.300 -0.102 0.000 0.923 235 R HN 0.217 nan 8.270 nan 0.000 0.469 236 Y N 0.637 120.895 120.300 -0.070 0.000 2.513 236 Y HA 0.338 4.888 4.550 -0.000 0.000 0.341 236 Y C -2.190 173.709 175.900 -0.003 0.000 1.075 236 Y CA -3.748 54.340 58.100 -0.019 0.000 1.190 236 Y CB 1.213 39.676 38.460 0.005 0.000 1.111 236 Y HN -0.110 nan 8.280 nan 0.000 0.644 237 P HA -0.148 nan 4.420 nan 0.000 0.217 237 P C 0.128 177.288 177.300 -0.234 0.000 1.151 237 P CA 1.986 65.023 63.100 -0.104 0.000 0.849 237 P CB 0.181 31.754 31.700 -0.213 0.000 0.787 238 H N -2.590 116.549 119.070 0.114 0.000 2.472 238 H HA 0.238 4.794 4.556 -0.000 0.000 0.287 238 H C 1.474 176.725 175.328 -0.128 0.000 1.112 238 H CA -0.405 55.664 56.048 0.035 0.000 1.021 238 H CB -0.596 29.219 29.762 0.088 0.000 1.635 238 H HN -0.036 nan 8.280 nan 0.000 0.559 239 L N 0.138 121.151 121.223 -0.350 0.000 1.991 239 L HA -0.284 4.056 4.340 -0.000 0.000 0.221 239 L C 1.672 178.484 176.870 -0.096 0.000 1.079 239 L CA 1.786 56.218 54.840 -0.680 0.000 0.778 239 L CB -0.158 41.621 42.059 -0.466 0.000 0.893 239 L HN 0.390 nan 8.230 nan 0.000 0.437 240 I N -0.326 120.281 120.570 0.061 0.000 2.208 240 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 240 I C 2.589 178.780 176.117 0.123 0.000 1.097 240 I CA 1.811 63.243 61.300 0.220 0.000 1.363 240 I CB -0.310 37.820 38.000 0.217 0.000 1.051 240 I HN 0.405 nan 8.210 nan 0.000 0.413 241 E N 0.346 120.602 120.200 0.093 0.000 2.152 241 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 241 E C 1.464 178.071 176.600 0.013 0.000 0.983 241 E CA 1.165 57.603 56.400 0.064 0.000 0.818 241 E CB 0.081 29.834 29.700 0.089 0.000 0.758 241 E HN 0.437 nan 8.360 nan 0.000 0.467 242 D N -0.086 120.322 120.400 0.014 0.000 2.077 242 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 242 D C 1.685 177.884 176.300 -0.169 0.000 0.986 242 D CA 1.012 54.999 54.000 -0.023 0.000 0.829 242 D CB -0.617 40.232 40.800 0.081 0.000 0.983 242 D HN 0.248 nan 8.370 nan 0.000 0.453 243 Y N 1.332 121.409 120.300 -0.372 0.000 2.193 243 Y HA -0.183 4.367 4.550 -0.000 0.000 0.285 243 Y C 2.551 177.845 175.900 -1.010 0.000 1.166 243 Y CA 1.430 59.060 58.100 -0.784 0.000 1.181 243 Y CB 0.011 37.825 38.460 -1.077 0.000 0.976 243 Y HN -0.071 nan 8.280 nan 0.000 0.520 244 R N -0.601 119.682 120.500 -0.362 0.000 2.092 244 R HA -0.162 4.178 4.340 -0.000 0.000 0.231 244 R C 2.306 178.541 176.300 -0.109 0.000 1.119 244 R CA 1.341 57.357 56.100 -0.140 0.000 0.970 244 R CB -0.288 30.043 30.300 0.051 0.000 0.864 244 R HN 0.233 nan 8.270 nan 0.000 0.440 245 R N 0.624 121.049 120.500 -0.124 0.000 2.096 245 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 245 R C 2.111 178.343 176.300 -0.113 0.000 1.127 245 R CA 1.763 57.817 56.100 -0.077 0.000 0.968 245 R CB -0.146 30.122 30.300 -0.054 0.000 0.861 245 R HN 0.001 nan 8.270 nan 0.000 0.440 246 S N -0.025 115.527 115.700 -0.247 0.000 2.382 246 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 246 S C 1.404 175.891 174.600 -0.188 0.000 1.027 246 S CA 1.135 59.172 58.200 -0.270 0.000 0.991 246 S CB -0.296 62.634 63.200 -0.450 0.000 0.823 246 S HN 0.235 nan 8.310 nan 0.000 0.469 247 F N 1.867 121.752 119.950 -0.108 0.000 2.102 247 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 247 F C 2.608 178.364 175.800 -0.073 0.000 1.105 247 F CA 0.424 58.358 58.000 -0.110 0.000 1.239 247 F CB -1.310 37.624 39.000 -0.111 0.000 0.991 247 F HN 0.183 nan 8.300 nan 0.000 0.474 248 A N -0.699 122.198 122.820 0.128 0.000 2.015 248 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 248 A C 2.220 179.823 177.584 0.032 0.000 1.163 248 A CA 1.976 54.054 52.037 0.068 0.000 0.646 248 A CB -1.230 17.800 19.000 0.051 0.000 0.806 248 A HN 0.369 nan 8.150 nan 0.000 0.448 249 T N -0.273 114.289 114.554 0.013 0.000 2.701 249 T HA -0.121 4.229 4.350 -0.000 0.000 0.263 249 T C 1.915 176.608 174.700 -0.012 0.000 1.040 249 T CA 1.681 63.780 62.100 -0.001 0.000 1.147 249 T CB -0.479 68.384 68.868 -0.008 0.000 0.865 249 T HN 0.155 nan 8.240 nan 0.000 0.426 250 V N 1.584 121.503 119.914 0.007 0.000 2.332 250 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 250 V C 2.607 178.719 176.094 0.030 0.000 1.055 250 V CA 1.728 64.044 62.300 0.027 0.000 1.038 250 V CB -0.665 31.210 31.823 0.088 0.000 0.651 250 V HN 0.370 nan 8.190 nan 0.000 0.450 251 R N -0.004 120.519 120.500 0.038 0.000 2.154 251 R HA -0.150 4.190 4.340 -0.000 0.000 0.248 251 R C 0.970 177.279 176.300 0.015 0.000 1.155 251 R CA 1.438 57.557 56.100 0.031 0.000 0.979 251 R CB -0.138 30.182 30.300 0.033 0.000 0.869 251 R HN 0.577 nan 8.270 nan 0.000 0.452 255 P HA 0.026 nan 4.420 nan 0.000 0.263 255 P C -0.625 176.652 177.300 -0.039 0.000 1.276 255 P CA 0.084 63.167 63.100 -0.028 0.000 0.986 255 P CB 0.154 31.857 31.700 0.005 0.000 1.105 256 c N 4.120 122.704 118.600 -0.028 0.000 2.344 256 c HA 0.274 4.844 4.570 -0.000 0.000 0.326 256 c C 1.097 175.179 174.090 -0.012 0.000 1.201 256 c CA -0.299 56.016 56.329 -0.024 0.000 1.410 256 c CB 0.235 42.743 42.510 -0.004 0.000 2.070 256 c HN 0.501 nan 8.230 nan 0.000 0.445 257 D N 1.738 122.125 120.400 -0.021 0.000 2.525 257 D HA 0.188 4.828 4.640 -0.000 0.000 0.248 257 D C 0.057 176.367 176.300 0.017 0.000 1.000 257 D CA 1.012 55.008 54.000 -0.007 0.000 0.923 257 D CB 0.653 41.444 40.800 -0.016 0.000 1.101 257 D HN 0.376 nan 8.370 nan 0.000 0.493 258 V N 2.054 121.977 119.914 0.015 0.000 2.531 258 V HA 0.387 4.507 4.120 -0.000 0.000 0.301 258 V C -0.760 175.386 176.094 0.086 0.000 1.034 258 V CA -1.004 61.353 62.300 0.095 0.000 0.865 258 V CB 2.380 34.271 31.823 0.113 0.000 0.995 258 V HN -0.028 nan 8.190 nan 0.000 0.424 259 L N 6.529 127.871 121.223 0.198 0.000 2.334 259 L HA 0.894 5.234 4.340 -0.000 0.000 0.276 259 L C -1.122 175.864 176.870 0.194 0.000 1.014 259 L CA 0.047 54.974 54.840 0.145 0.000 0.815 259 L CB 1.545 43.667 42.059 0.104 0.000 1.268 259 L HN 0.553 nan 8.230 nan 0.000 0.428 260 L N 2.912 124.171 121.223 0.060 0.000 2.350 260 L HA 0.883 5.223 4.340 -0.000 0.000 0.260 260 L C -0.441 176.506 176.870 0.129 0.000 1.015 260 L CA -0.360 54.454 54.840 -0.045 0.000 0.821 260 L CB 2.507 44.468 42.059 -0.162 0.000 1.370 260 L HN 0.799 nan 8.230 nan 0.000 0.416 261 T N -2.962 111.645 114.554 0.088 0.000 2.933 261 T HA 0.443 4.793 4.350 -0.000 0.000 0.305 261 T C -2.493 172.327 174.700 0.200 0.000 1.092 261 T CA -1.954 60.159 62.100 0.021 0.000 1.008 261 T CB 2.103 70.853 68.868 -0.196 0.000 1.102 261 T HN 0.232 nan 8.240 nan 0.000 0.469 262 P HA -0.187 nan 4.420 nan 0.000 0.221 262 P C 0.208 177.605 177.300 0.162 0.000 1.153 262 P CA 1.486 64.740 63.100 0.256 0.000 0.858 262 P CB -0.078 31.629 31.700 0.012 0.000 0.783 263 H N -3.186 116.016 119.070 0.219 0.000 2.505 263 H HA 0.192 4.748 4.556 -0.000 0.000 0.338 263 H C -1.729 173.630 175.328 0.052 0.000 1.057 263 H CA -2.085 54.057 56.048 0.156 0.000 1.202 263 H CB 1.852 31.699 29.762 0.142 0.000 1.466 263 H HN -0.053 nan 8.280 nan 0.000 0.499 264 P HA -0.090 nan 4.420 nan 0.000 0.221 264 P C 1.690 178.984 177.300 -0.011 0.000 1.150 264 P CA 0.990 63.999 63.100 -0.152 0.000 0.800 264 P CB 0.215 31.528 31.700 -0.646 0.000 0.787 265 G N 0.689 109.513 108.800 0.040 0.000 2.440 265 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 265 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 265 G C 1.697 176.643 174.900 0.076 0.000 1.154 265 G CA 0.968 46.100 45.100 0.053 0.000 0.767 265 G HN 0.317 nan 8.290 nan 0.000 0.552 266 A N 1.058 123.936 122.820 0.096 0.000 1.917 266 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 266 A C 2.540 180.157 177.584 0.055 0.000 1.182 266 A CA 2.515 54.620 52.037 0.114 0.000 0.633 266 A CB -0.528 18.550 19.000 0.130 0.000 0.819 266 A HN 0.586 nan 8.150 nan 0.000 0.448 267 S N -1.347 114.368 115.700 0.025 0.000 2.575 267 S HA 0.155 4.625 4.470 -0.000 0.000 0.215 267 S C 0.727 175.416 174.600 0.149 0.000 0.966 267 S CA 0.294 58.550 58.200 0.092 0.000 0.911 267 S CB -0.181 63.156 63.200 0.228 0.000 0.780 267 S HN 0.664 nan 8.310 nan 0.000 0.514 268 N N -0.463 118.297 118.700 0.099 0.000 2.925 268 N HA -0.137 4.603 4.740 -0.000 0.000 0.244 268 N C -1.214 174.284 175.510 -0.020 0.000 1.000 268 N CA 0.338 53.400 53.050 0.019 0.000 0.895 268 N CB -1.149 37.319 38.487 -0.031 0.000 1.119 268 N HN 0.527 nan 8.380 nan 0.000 0.569 269 W N 1.463 122.695 121.300 -0.115 0.000 2.210 269 W HA 0.196 4.856 4.660 -0.000 0.000 0.330 269 W C 0.763 177.148 176.519 -0.223 0.000 1.334 269 W CA 0.430 57.681 57.345 -0.157 0.000 1.227 269 W CB 0.394 29.710 29.460 -0.241 0.000 1.178 269 W HN 0.005 nan 8.180 nan 0.000 0.560 270 D N 2.694 123.145 120.400 0.084 0.000 2.432 270 D HA 0.095 4.734 4.640 -0.000 0.000 0.265 270 D C 0.451 176.890 176.300 0.231 0.000 1.160 270 D CA -0.485 53.554 54.000 0.066 0.000 0.911 270 D CB 0.086 40.902 40.800 0.027 0.000 1.052 270 D HN 0.219 nan 8.370 nan 0.000 0.508 271 Y N 1.293 121.723 120.300 0.217 0.000 2.465 271 Y HA -0.055 4.495 4.550 -0.000 0.000 0.289 271 Y C 2.236 178.210 175.900 0.123 0.000 1.150 271 Y CA 0.854 59.067 58.100 0.189 0.000 1.293 271 Y CB -0.710 37.836 38.460 0.143 0.000 0.977 271 Y HN 0.484 nan 8.280 nan 0.000 0.556 272 A N -0.648 122.312 122.820 0.234 0.000 2.169 272 A HA 0.283 4.603 4.320 -0.000 0.000 0.212 272 A C 2.279 179.929 177.584 0.110 0.000 1.153 272 A CA 0.793 52.917 52.037 0.145 0.000 0.756 272 A CB -0.616 18.446 19.000 0.102 0.000 0.813 272 A HN 0.263 nan 8.150 nan 0.000 0.471 273 A N -1.125 121.763 122.820 0.114 0.000 2.235 273 A HA 0.420 4.740 4.320 -0.000 0.000 0.208 273 A C 1.889 179.513 177.584 0.066 0.000 1.172 273 A CA 1.334 53.413 52.037 0.070 0.000 0.786 273 A CB -1.029 17.996 19.000 0.042 0.000 0.804 273 A HN 1.733 nan 8.150 nan 0.000 0.479 274 G N -0.257 108.600 108.800 0.096 0.000 2.634 274 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.318 274 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.318 274 G C 1.499 176.432 174.900 0.054 0.000 1.207 274 G CA 1.382 46.526 45.100 0.074 0.000 0.987 274 G HN 1.512 nan 8.290 nan 0.000 0.547 275 A N 0.311 123.144 122.820 0.022 0.000 2.172 275 A HA 0.188 4.508 4.320 -0.000 0.000 0.216 275 A C 2.186 179.759 177.584 -0.017 0.000 1.154 275 A CA 2.035 54.071 52.037 -0.001 0.000 0.701 275 A CB -0.305 18.689 19.000 -0.011 0.000 0.789 275 A HN 0.723 nan 8.150 nan 0.000 0.465 276 R N -0.920 119.573 120.500 -0.011 0.000 2.397 276 R HA 0.399 4.739 4.340 -0.000 0.000 0.241 276 R C 1.810 178.072 176.300 -0.064 0.000 0.914 276 R CA 0.553 56.626 56.100 -0.046 0.000 1.071 276 R CB -0.137 30.142 30.300 -0.034 0.000 1.116 276 R HN 0.291 nan 8.270 nan 0.000 0.524 277 A N 1.651 124.478 122.820 0.012 0.000 2.084 277 A HA -0.023 4.297 4.320 -0.000 0.000 0.221 277 A C 1.193 178.647 177.584 -0.217 0.000 1.161 277 A CA 1.536 53.628 52.037 0.092 0.000 0.653 277 A CB -0.320 18.905 19.000 0.375 0.000 0.802 277 A HN 0.419 nan 8.150 nan 0.000 0.457 286 K N 1.298 121.565 120.400 -0.222 0.000 2.397 286 K HA 0.608 4.928 4.320 -0.000 0.000 0.202 286 K C 0.512 176.994 176.600 -0.198 0.000 1.022 286 K CA 0.638 56.825 56.287 -0.166 0.000 1.141 286 K CB 0.752 33.184 32.500 -0.112 0.000 0.857 286 K HN 0.619 nan 8.250 nan 0.000 0.514 287 A N 0.934 123.545 122.820 -0.348 0.000 2.531 287 A HA 0.112 4.432 4.320 -0.000 0.000 0.236 287 A C 0.061 177.561 177.584 -0.140 0.000 1.062 287 A CA 0.005 51.819 52.037 -0.372 0.000 0.760 287 A CB -0.033 18.471 19.000 -0.826 0.000 0.995 287 A HN 0.305 nan 8.150 nan 0.000 0.501 288 L N 1.082 122.289 121.223 -0.027 0.000 2.479 288 L HA 0.363 4.703 4.340 -0.000 0.000 0.248 288 L C 1.360 178.261 176.870 0.052 0.000 1.205 288 L CA -0.329 54.529 54.840 0.030 0.000 0.817 288 L CB 0.246 42.357 42.059 0.087 0.000 1.162 288 L HN 0.896 nan 8.230 nan 0.000 0.486 289 T N -4.077 110.514 114.554 0.062 0.000 2.881 289 T HA 0.166 4.516 4.350 -0.000 0.000 0.278 289 T C 0.926 175.693 174.700 0.112 0.000 0.982 289 T CA -0.878 61.262 62.100 0.067 0.000 0.989 289 T CB 1.216 70.110 68.868 0.043 0.000 1.058 289 T HN 0.574 nan 8.240 nan 0.000 0.529 290 c N 0.294 118.952 118.600 0.098 0.000 2.446 290 c HA 0.020 4.590 4.570 -0.000 0.000 0.277 290 c C 2.866 177.036 174.090 0.134 0.000 1.275 290 c CA 0.716 57.127 56.329 0.135 0.000 1.727 290 c CB -1.034 41.522 42.510 0.076 0.000 2.010 290 c HN 1.058 nan 8.230 nan 0.000 0.486 291 K N 1.054 121.500 120.400 0.076 0.000 2.032 291 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 291 K C 2.123 178.749 176.600 0.044 0.000 1.048 291 K CA 1.779 58.093 56.287 0.046 0.000 0.927 291 K CB -0.375 32.141 32.500 0.026 0.000 0.712 291 K HN 0.413 nan 8.250 nan 0.000 0.441 292 A N 0.945 123.803 122.820 0.064 0.000 1.841 292 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 292 A C 2.134 179.767 177.584 0.081 0.000 1.199 292 A CA 1.849 53.922 52.037 0.059 0.000 0.621 292 A CB -1.296 17.744 19.000 0.067 0.000 0.835 292 A HN 0.614 nan 8.150 nan 0.000 0.445 293 Y N 0.944 121.252 120.300 0.012 0.000 2.193 293 Y HA -0.175 4.375 4.550 -0.000 0.000 0.285 293 Y C 2.534 178.442 175.900 0.013 0.000 1.166 293 Y CA 1.293 59.407 58.100 0.023 0.000 1.181 293 Y CB -0.733 37.757 38.460 0.049 0.000 0.976 293 Y HN 0.336 nan 8.280 nan 0.000 0.520 294 A N 0.572 123.310 122.820 -0.138 0.000 1.841 294 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 294 A C 2.007 179.430 177.584 -0.269 0.000 1.199 294 A CA 2.107 54.023 52.037 -0.201 0.000 0.621 294 A CB -1.057 17.922 19.000 -0.034 0.000 0.835 294 A HN 0.544 nan 8.150 nan 0.000 0.445 295 D N 0.137 120.433 120.400 -0.175 0.000 2.144 295 D HA -0.047 4.593 4.640 -0.000 0.000 0.199 295 D C 2.212 178.388 176.300 -0.206 0.000 0.984 295 D CA 1.475 55.362 54.000 -0.189 0.000 0.834 295 D CB -0.626 40.115 40.800 -0.098 0.000 0.955 295 D HN 0.432 nan 8.370 nan 0.000 0.465 296 A N 1.561 124.294 122.820 -0.146 0.000 1.849 296 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 296 A C 2.405 179.876 177.584 -0.188 0.000 1.202 296 A CA 2.845 54.813 52.037 -0.116 0.000 0.629 296 A CB -1.144 17.835 19.000 -0.036 0.000 0.834 296 A HN 0.245 nan 8.150 nan 0.000 0.447 297 A N -0.854 121.805 122.820 -0.268 0.000 1.997 297 A HA -0.263 4.057 4.320 -0.000 0.000 0.221 297 A C 2.036 179.344 177.584 -0.460 0.000 1.172 297 A CA 2.155 54.030 52.037 -0.271 0.000 0.645 297 A CB -0.561 18.270 19.000 -0.283 0.000 0.813 297 A HN 0.735 nan 8.150 nan 0.000 0.454 298 E N -0.983 118.731 120.200 -0.809 0.000 2.076 298 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 298 E C 2.218 178.629 176.600 -0.314 0.000 0.979 298 E CA 0.687 56.505 56.400 -0.971 0.000 0.807 298 E CB -0.167 28.942 29.700 -0.984 0.000 0.761 298 E HN 0.700 nan 8.360 nan 0.000 0.454 299 Q N 0.354 120.017 119.800 -0.227 0.000 2.152 299 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 299 Q C 2.014 177.972 176.000 -0.070 0.000 0.985 299 Q CA 1.424 57.158 55.803 -0.115 0.000 0.863 299 Q CB 0.014 28.694 28.738 -0.096 0.000 0.904 299 Q HN 0.111 nan 8.270 nan 0.000 0.422 300 K N -0.615 119.747 120.400 -0.064 0.000 2.103 300 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 300 K C 1.736 178.349 176.600 0.022 0.000 1.052 300 K CA 0.755 57.030 56.287 -0.020 0.000 0.945 300 K CB -0.058 32.438 32.500 -0.007 0.000 0.722 300 K HN 0.082 nan 8.250 nan 0.000 0.443 301 F N 1.832 121.723 119.950 -0.099 0.000 2.149 301 F HA -0.122 4.405 4.527 -0.000 0.000 0.294 301 F C 1.414 177.175 175.800 -0.064 0.000 1.095 301 F CA 1.373 59.338 58.000 -0.059 0.000 1.276 301 F CB 0.048 39.099 39.000 0.086 0.000 1.023 301 F HN -0.008 nan 8.300 nan 0.000 0.480 302 D N -0.091 120.348 120.400 0.066 0.000 2.310 302 D HA -0.048 4.592 4.640 -0.000 0.000 0.212 302 D C 2.276 178.517 176.300 -0.099 0.000 0.965 302 D CA 1.168 55.148 54.000 -0.033 0.000 0.879 302 D CB -0.626 40.188 40.800 0.024 0.000 0.921 302 D HN 0.455 nan 8.370 nan 0.000 0.510 303 G N -0.257 108.488 108.800 -0.092 0.000 2.683 303 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.213 303 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.213 303 G C 1.453 176.281 174.900 -0.121 0.000 1.142 303 G CA -0.044 45.003 45.100 -0.089 0.000 0.793 303 G HN 0.215 nan 8.290 nan 0.000 0.534 304 Q N -0.955 118.734 119.800 -0.186 0.000 2.339 304 Q HA 0.218 4.557 4.340 -0.000 0.000 0.205 304 Q C 2.034 177.871 176.000 -0.272 0.000 0.925 304 Q CA -0.042 55.631 55.803 -0.217 0.000 0.898 304 Q CB 0.108 28.699 28.738 -0.245 0.000 1.013 304 Q HN 0.323 nan 8.270 nan 0.000 0.504 305 L N -0.060 120.950 121.223 -0.355 0.000 2.270 305 L HA 0.114 4.454 4.340 -0.000 0.000 0.210 305 L C 1.839 178.597 176.870 -0.186 0.000 1.104 305 L CA 1.198 55.835 54.840 -0.338 0.000 0.804 305 L CB -0.617 41.174 42.059 -0.446 0.000 0.937 305 L HN 0.091 nan 8.230 nan 0.000 0.450 306 A N -0.075 122.659 122.820 -0.144 0.000 1.835 306 A HA -0.203 4.117 4.320 -0.000 0.000 0.213 306 A C 2.317 179.852 177.584 -0.082 0.000 1.210 306 A CA 1.518 53.499 52.037 -0.093 0.000 0.605 306 A CB -0.566 18.390 19.000 -0.073 0.000 0.860 306 A HN 0.402 nan 8.150 nan 0.000 0.447 307 K N 0.126 120.476 120.400 -0.083 0.000 2.113 307 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 307 K C 1.869 178.427 176.600 -0.071 0.000 1.047 307 K CA 2.074 58.319 56.287 -0.069 0.000 0.928 307 K CB -0.243 32.217 32.500 -0.067 0.000 0.716 307 K HN 0.587 nan 8.250 nan 0.000 0.446 308 E N -0.043 120.101 120.200 -0.093 0.000 2.106 308 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 308 E C 1.426 177.982 176.600 -0.072 0.000 0.984 308 E CA 1.689 58.035 56.400 -0.089 0.000 0.806 308 E CB -0.044 29.581 29.700 -0.124 0.000 0.750 308 E HN 0.415 nan 8.360 nan 0.000 0.458 309 T N 0.995 115.506 114.554 -0.073 0.000 2.527 309 T HA -0.248 4.102 4.350 -0.000 0.000 0.258 309 T C 0.781 175.455 174.700 -0.043 0.000 1.175 309 T CA 1.592 63.658 62.100 -0.057 0.000 1.168 309 T CB -0.404 68.433 68.868 -0.051 0.000 0.860 309 T HN 0.335 nan 8.240 nan 0.000 0.429 310 A N 0.729 123.526 122.820 -0.038 0.000 2.290 310 A HA 0.624 4.944 4.320 -0.000 0.000 0.310 310 A C 0.814 178.381 177.584 -0.029 0.000 1.202 310 A CA 0.133 52.152 52.037 -0.030 0.000 0.837 310 A CB 0.089 19.073 19.000 -0.026 0.000 1.139 310 A HN 1.200 nan 8.150 nan 0.000 0.509 311 G N 0.000 108.785 108.800 -0.025 0.000 5.446 311 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 311 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 311 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925