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 2xfc_1_E DATA FIRST_RESID 72 DATA SEQUENCE VYKATRPYLA HcPDcGEGHS cHSPVALERI RNEATDGTLK IQVSLQIGIK DATA SEQUENCE TDDSHDWTKL RYMDNHMPAD AERAGLFVRT SAPcTITGTM GHFILARcPK DATA SEQUENCE GETLTVGFTD SRKISHScTH PFHHDPPVIG REKFHSRPQH GKELPcSTYV DATA SEQUENCE QSTAATTEEI EVHMPPDTPD RTLMSQQSGN VKITVNGQTV RYKcNcGGSN DATA SEQUENCE EGLTTTDKVI NNcKVDQcHA AVTNHKKWQY NSPLVPRNAE LGDRKGKIHI DATA SEQUENCE PFPLANVTcR VPKARNPTVT YGKNQVIMLL YPDHPTLLSY RNXGEEPNYQ DATA SEQUENCE EEWVMHKKEV VLTVPTEGLE VTWGNNEPYK YWPQLS 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 72 V HA 0.000 nan 4.120 nan 0.000 0.244 72 V C 0.000 176.020 176.094 -0.123 0.000 1.182 72 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 72 V CB 0.000 31.728 31.823 -0.158 0.000 1.184 73 Y N 2.167 122.531 120.300 0.107 0.000 2.616 73 Y HA 0.015 4.565 4.550 0.000 0.000 0.296 73 Y C 2.309 178.228 175.900 0.032 0.000 1.154 73 Y CA 1.551 59.678 58.100 0.046 0.000 1.325 73 Y CB -0.070 38.357 38.460 -0.054 0.000 1.007 73 Y HN 0.463 nan 8.280 nan 0.000 0.542 74 K N -0.075 120.404 120.400 0.133 0.000 2.228 74 K HA 0.015 4.335 4.320 0.000 0.000 0.202 74 K C 1.871 178.497 176.600 0.043 0.000 1.051 74 K CA 1.263 57.594 56.287 0.074 0.000 0.960 74 K CB -0.234 32.298 32.500 0.053 0.000 0.743 74 K HN 0.194 nan 8.250 nan 0.000 0.458 75 A N 1.763 124.608 122.820 0.040 0.000 1.956 75 A HA 0.045 4.365 4.320 0.000 0.000 0.212 75 A C 1.407 179.074 177.584 0.139 0.000 1.188 75 A CA 0.859 52.901 52.037 0.008 0.000 0.675 75 A CB -0.415 18.539 19.000 -0.077 0.000 0.845 75 A HN 0.593 nan 8.150 nan 0.000 0.455 76 T N -0.899 113.770 114.554 0.192 0.000 2.847 76 T HA 0.595 4.945 4.350 0.000 0.000 0.279 76 T C -0.158 174.672 174.700 0.217 0.000 0.984 76 T CA -0.534 61.715 62.100 0.249 0.000 0.988 76 T CB 1.010 70.014 68.868 0.227 0.000 1.040 76 T HN 0.699 nan 8.240 nan 0.000 0.528 77 R N -0.304 120.345 120.500 0.249 0.000 2.680 77 R HA 0.653 4.993 4.340 0.000 0.000 0.269 77 R C -3.253 173.209 176.300 0.271 0.000 1.026 77 R CA -2.132 54.087 56.100 0.199 0.000 0.889 77 R CB 0.930 31.320 30.300 0.149 0.000 1.241 77 R HN 0.393 nan 8.270 nan 0.000 0.463 78 P HA 0.142 nan 4.420 nan 0.000 0.274 78 P C -1.464 175.975 177.300 0.232 0.000 1.237 78 P CA -0.095 63.096 63.100 0.151 0.000 0.793 78 P CB 0.343 32.027 31.700 -0.027 0.000 0.977 79 Y N -1.289 119.075 120.300 0.106 0.000 2.644 79 Y HA 0.697 5.247 4.550 0.000 0.000 0.338 79 Y C -1.398 174.550 175.900 0.081 0.000 1.119 79 Y CA -1.666 56.484 58.100 0.083 0.000 1.060 79 Y CB 0.672 39.185 38.460 0.089 0.000 1.294 79 Y HN 0.063 nan 8.280 nan 0.000 0.472 80 L N 2.385 123.759 121.223 0.251 0.000 2.295 80 L HA 0.897 5.237 4.340 0.000 0.000 0.285 80 L C -0.185 176.871 176.870 0.310 0.000 1.035 80 L CA -0.701 54.254 54.840 0.191 0.000 0.806 80 L CB 1.443 43.605 42.059 0.173 0.000 1.214 80 L HN 0.947 nan 8.230 nan 0.000 0.426 81 A N 1.829 124.798 122.820 0.249 0.000 2.566 81 A HA 0.392 4.712 4.320 0.000 0.000 0.292 81 A C -1.151 176.577 177.584 0.240 0.000 1.112 81 A CA -0.617 51.601 52.037 0.302 0.000 0.707 81 A CB 1.234 20.450 19.000 0.359 0.000 1.302 81 A HN 0.767 nan 8.150 nan 0.000 0.409 82 H N 0.008 119.177 119.070 0.164 0.000 2.964 82 H HA 0.275 4.831 4.556 0.000 0.000 0.328 82 H C -0.850 174.537 175.328 0.098 0.000 1.030 82 H CA 0.987 57.087 56.048 0.087 0.000 1.445 82 H CB 0.536 30.339 29.762 0.068 0.000 1.449 82 H HN 0.718 nan 8.280 nan 0.000 0.581 83 c N 9.092 127.329 118.600 -0.605 0.000 2.431 83 c HA 0.306 4.876 4.570 0.000 0.000 0.321 83 c C -1.523 172.201 174.090 -0.611 0.000 1.202 83 c CA -1.700 54.360 56.329 -0.447 0.000 1.398 83 c CB 1.240 43.683 42.510 -0.111 0.000 2.047 83 c HN 0.737 nan 8.230 nan 0.000 0.465 84 P HA 0.058 nan 4.420 nan 0.000 0.225 84 P C -0.181 177.038 177.300 -0.135 0.000 1.156 84 P CA 1.374 64.317 63.100 -0.261 0.000 0.787 84 P CB 0.238 31.793 31.700 -0.242 0.000 0.802 85 D N -0.954 119.372 120.400 -0.124 0.000 2.386 85 D HA 0.150 4.790 4.640 0.000 0.000 0.247 85 D C -0.120 176.178 176.300 -0.004 0.000 1.336 85 D CA -0.494 53.478 54.000 -0.046 0.000 0.976 85 D CB 0.179 40.953 40.800 -0.043 0.000 1.257 85 D HN -0.147 nan 8.370 nan 0.000 0.570 86 c N 2.605 121.219 118.600 0.024 0.000 2.791 86 c HA 0.738 5.308 4.570 0.000 0.000 0.270 86 c C 1.049 175.171 174.090 0.054 0.000 1.257 86 c CA 0.401 56.758 56.329 0.047 0.000 1.699 86 c CB -0.993 41.554 42.510 0.061 0.000 1.904 86 c HN 0.774 nan 8.230 nan 0.000 0.603 87 G N 0.396 109.230 108.800 0.058 0.000 2.542 87 G HA2 0.310 4.270 3.960 0.000 0.000 0.391 87 G HA3 0.310 4.270 3.960 0.000 0.000 0.391 87 G C -0.318 174.637 174.900 0.093 0.000 1.551 87 G CA -0.463 44.674 45.100 0.061 0.000 0.946 87 G HN 0.052 nan 8.290 nan 0.000 0.662 88 E N -0.631 119.607 120.200 0.063 0.000 2.637 88 E HA -0.080 4.270 4.350 0.000 0.000 0.265 88 E C 1.758 178.323 176.600 -0.058 0.000 1.073 88 E CA 2.905 59.340 56.400 0.058 0.000 0.778 88 E CB -1.209 28.572 29.700 0.135 0.000 1.362 88 E HN 2.676 nan 8.360 nan 0.000 0.413 89 G N -0.507 108.241 108.800 -0.086 0.000 2.155 89 G HA2 -0.355 3.605 3.960 0.000 0.000 0.257 89 G HA3 -0.355 3.605 3.960 0.000 0.000 0.257 89 G C -0.086 174.650 174.900 -0.272 0.000 0.983 89 G CA 0.441 45.433 45.100 -0.179 0.000 0.676 89 G HN 0.491 nan 8.290 nan 0.000 0.528 90 H N 0.316 119.384 119.070 -0.003 0.000 2.489 90 H HA 0.544 5.100 4.556 0.000 0.000 0.322 90 H C 0.330 175.654 175.328 -0.007 0.000 1.091 90 H CA 0.204 56.252 56.048 -0.000 0.000 1.291 90 H CB 1.694 31.459 29.762 0.004 0.000 1.436 90 H HN 0.189 nan 8.280 nan 0.000 0.480 91 S N 1.823 117.587 115.700 0.107 0.000 2.580 91 S HA 0.378 4.848 4.470 0.000 0.000 0.274 91 S C 0.258 174.876 174.600 0.030 0.000 1.329 91 S CA -0.395 57.835 58.200 0.051 0.000 1.036 91 S CB -0.053 63.209 63.200 0.105 0.000 0.919 91 S HN 0.827 nan 8.310 nan 0.000 0.515 92 c N 3.944 122.525 118.600 -0.031 0.000 3.321 92 c HA 0.553 5.123 4.570 0.000 0.000 0.329 92 c C -1.101 172.913 174.090 -0.127 0.000 1.394 92 c CA -0.980 55.312 56.329 -0.061 0.000 1.291 92 c CB 0.575 43.114 42.510 0.047 0.000 1.606 92 c HN 0.903 nan 8.230 nan 0.000 0.463 93 H N 1.905 121.050 119.070 0.125 0.000 3.008 93 H HA 0.361 4.917 4.556 0.000 0.000 0.268 93 H C 0.411 175.798 175.328 0.098 0.000 1.323 93 H CA 0.546 56.669 56.048 0.125 0.000 1.401 93 H CB 1.004 30.838 29.762 0.121 0.000 1.556 93 H HN 0.743 nan 8.280 nan 0.000 0.502 94 S N 4.049 119.832 115.700 0.139 0.000 2.545 94 S HA 0.141 4.611 4.470 0.000 0.000 0.275 94 S C -1.443 173.195 174.600 0.064 0.000 1.299 94 S CA -1.356 56.901 58.200 0.094 0.000 1.048 94 S CB 0.954 64.188 63.200 0.057 0.000 0.938 94 S HN 0.405 nan 8.310 nan 0.000 0.496 95 P HA 0.139 nan 4.420 nan 0.000 0.255 95 P C 0.312 177.595 177.300 -0.028 0.000 1.248 95 P CA 0.248 63.374 63.100 0.044 0.000 0.807 95 P CB 0.260 32.050 31.700 0.149 0.000 1.150 96 V N -0.768 119.153 119.914 0.012 0.000 2.925 96 V HA 0.533 4.653 4.120 0.000 0.000 0.361 96 V C 0.240 176.281 176.094 -0.090 0.000 1.361 96 V CA -0.696 61.573 62.300 -0.051 0.000 1.184 96 V CB -0.336 31.560 31.823 0.121 0.000 1.245 96 V HN 0.030 nan 8.190 nan 0.000 0.575 97 A N 1.167 123.927 122.820 -0.101 0.000 2.511 97 A HA 0.490 4.810 4.320 0.000 0.000 0.242 97 A C -0.071 177.415 177.584 -0.164 0.000 1.069 97 A CA 0.222 52.209 52.037 -0.082 0.000 0.763 97 A CB 0.088 19.071 19.000 -0.028 0.000 1.001 97 A HN 0.577 nan 8.150 nan 0.000 0.498 98 L N 2.660 123.752 121.223 -0.218 0.000 2.290 98 L HA 0.222 4.562 4.340 0.000 0.000 0.284 98 L C 1.024 177.683 176.870 -0.352 0.000 1.078 98 L CA -0.416 54.171 54.840 -0.422 0.000 0.815 98 L CB 0.868 42.462 42.059 -0.775 0.000 1.162 98 L HN 0.843 nan 8.230 nan 0.000 0.435 99 E N 2.657 122.696 120.200 -0.269 0.000 2.094 99 E HA 0.166 4.516 4.350 0.000 0.000 0.193 99 E C 0.343 176.873 176.600 -0.117 0.000 0.950 99 E CA 0.541 56.864 56.400 -0.129 0.000 0.842 99 E CB 0.578 30.183 29.700 -0.159 0.000 0.816 99 E HN 0.454 nan 8.360 nan 0.000 0.465 100 R N 0.065 120.454 120.500 -0.185 0.000 2.561 100 R HA 0.405 4.745 4.340 0.000 0.000 0.266 100 R C -1.569 174.620 176.300 -0.186 0.000 1.091 100 R CA -0.350 55.677 56.100 -0.122 0.000 0.927 100 R CB 1.119 31.398 30.300 -0.034 0.000 1.240 100 R HN -0.079 nan 8.270 nan 0.000 0.449 101 I N 3.957 124.404 120.570 -0.205 0.000 2.355 101 I HA 0.454 4.624 4.170 0.000 0.000 0.288 101 I C -0.044 175.981 176.117 -0.154 0.000 0.999 101 I CA -0.664 60.437 61.300 -0.331 0.000 1.163 101 I CB 1.756 39.292 38.000 -0.772 0.000 1.316 101 I HN 0.352 nan 8.210 nan 0.000 0.454 102 R N 4.658 125.100 120.500 -0.096 0.000 2.294 102 R HA 0.358 4.698 4.340 0.000 0.000 0.319 102 R C -0.055 176.341 176.300 0.160 0.000 0.984 102 R CA -0.415 55.717 56.100 0.053 0.000 0.861 102 R CB 0.908 31.229 30.300 0.034 0.000 1.104 102 R HN 0.762 nan 8.270 nan 0.000 0.451 103 N N 0.707 119.576 118.700 0.282 0.000 2.571 103 N HA 0.070 4.810 4.740 0.000 0.000 0.298 103 N C -0.550 175.114 175.510 0.256 0.000 1.671 103 N CA -0.338 52.912 53.050 0.334 0.000 0.900 103 N CB 0.824 39.575 38.487 0.439 0.000 1.365 103 N HN 0.437 nan 8.380 nan 0.000 0.493 104 E N 0.585 120.939 120.200 0.257 0.000 2.299 104 E HA 0.108 4.458 4.350 0.000 0.000 0.193 104 E C 0.522 177.118 176.600 -0.008 0.000 0.998 104 E CA 0.147 56.617 56.400 0.116 0.000 0.851 104 E CB 0.287 30.053 29.700 0.111 0.000 0.795 104 E HN 0.543 nan 8.360 nan 0.000 0.492 105 A N 1.521 124.290 122.820 -0.085 0.000 2.484 105 A HA 0.087 4.407 4.320 0.000 0.000 0.268 105 A C 1.459 179.017 177.584 -0.042 0.000 1.114 105 A CA 0.217 52.140 52.037 -0.189 0.000 0.780 105 A CB -0.108 18.716 19.000 -0.293 0.000 1.061 105 A HN 0.287 nan 8.150 nan 0.000 0.505 106 T N -0.077 114.446 114.554 -0.051 0.000 2.962 106 T HA -0.148 4.202 4.350 0.000 0.000 0.270 106 T C 1.055 175.745 174.700 -0.017 0.000 1.088 106 T CA 1.290 63.378 62.100 -0.021 0.000 1.127 106 T CB -0.281 68.575 68.868 -0.020 0.000 0.883 106 T HN 0.749 nan 8.240 nan 0.000 0.493 107 D N 1.454 121.843 120.400 -0.019 0.000 2.371 107 D HA 0.109 4.749 4.640 0.000 0.000 0.221 107 D C 1.730 178.032 176.300 0.004 0.000 0.986 107 D CA 0.871 54.867 54.000 -0.007 0.000 0.899 107 D CB -0.789 40.011 40.800 -0.001 0.000 0.902 107 D HN 0.649 nan 8.370 nan 0.000 0.530 108 G N -0.374 108.446 108.800 0.034 0.000 2.194 108 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 108 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 108 G C 0.397 175.400 174.900 0.171 0.000 0.987 108 G CA 0.235 45.390 45.100 0.091 0.000 0.635 108 G HN 0.456 nan 8.290 nan 0.000 0.520 109 T N 1.896 116.534 114.554 0.141 0.000 2.902 109 T HA 0.475 4.825 4.350 0.000 0.000 0.301 109 T C 0.592 175.456 174.700 0.273 0.000 1.012 109 T CA 0.320 62.526 62.100 0.177 0.000 1.151 109 T CB 1.115 70.092 68.868 0.182 0.000 0.946 109 T HN 0.360 nan 8.240 nan 0.000 0.542 110 L N 3.566 124.862 121.223 0.121 0.000 2.282 110 L HA 0.461 4.801 4.340 0.000 0.000 0.288 110 L C 0.500 177.273 176.870 -0.161 0.000 1.033 110 L CA -0.665 54.186 54.840 0.018 0.000 0.807 110 L CB 1.234 43.224 42.059 -0.115 0.000 1.209 110 L HN 0.478 nan 8.230 nan 0.000 0.423 111 K N 4.728 124.909 120.400 -0.365 0.000 2.292 111 K HA 0.517 4.837 4.320 0.000 0.000 0.270 111 K C -0.958 175.506 176.600 -0.228 0.000 1.062 111 K CA -0.412 55.576 56.287 -0.499 0.000 0.916 111 K CB 0.538 32.375 32.500 -1.104 0.000 1.166 111 K HN 0.491 nan 8.250 nan 0.000 0.458 112 I N 3.444 123.919 120.570 -0.159 0.000 2.336 112 I HA 0.179 4.349 4.170 0.000 0.000 0.292 112 I C -0.008 175.991 176.117 -0.197 0.000 0.991 112 I CA -0.617 60.566 61.300 -0.196 0.000 1.227 112 I CB 1.712 39.569 38.000 -0.238 0.000 1.366 112 I HN 0.514 nan 8.210 nan 0.000 0.466 113 Q N 5.470 125.079 119.800 -0.318 0.000 2.290 113 Q HA 0.616 4.956 4.340 0.000 0.000 0.259 113 Q C -1.529 174.190 176.000 -0.468 0.000 0.941 113 Q CA -0.451 54.990 55.803 -0.603 0.000 0.912 113 Q CB 2.281 30.610 28.738 -0.682 0.000 1.244 113 Q HN 0.583 nan 8.270 nan 0.000 0.441 114 V N 2.385 122.031 119.914 -0.446 0.000 3.046 114 V HA 0.267 4.387 4.120 0.000 0.000 0.316 114 V C 0.827 176.741 176.094 -0.299 0.000 1.104 114 V CA 0.286 62.390 62.300 -0.325 0.000 1.006 114 V CB 2.205 33.868 31.823 -0.266 0.000 1.058 114 V HN 1.035 nan 8.190 nan 0.000 0.440 115 S N 3.533 119.010 115.700 -0.371 0.000 2.453 115 S HA 0.016 4.486 4.470 0.000 0.000 0.231 115 S C 0.574 174.930 174.600 -0.406 0.000 1.005 115 S CA 0.916 58.691 58.200 -0.709 0.000 0.949 115 S CB -0.662 62.014 63.200 -0.874 0.000 0.774 115 S HN 0.711 nan 8.310 nan 0.000 0.510 116 L N -0.462 120.617 121.223 -0.240 0.000 2.469 116 L HA 0.644 4.984 4.340 0.000 0.000 0.253 116 L C -0.260 176.456 176.870 -0.258 0.000 1.143 116 L CA -0.824 53.879 54.840 -0.229 0.000 0.804 116 L CB 0.043 41.892 42.059 -0.349 0.000 1.214 116 L HN 0.019 nan 8.230 nan 0.000 0.476 117 Q N 0.754 120.371 119.800 -0.304 0.000 2.309 117 Q HA 0.613 4.953 4.340 0.000 0.000 0.270 117 Q C -1.397 174.430 176.000 -0.289 0.000 1.023 117 Q CA -0.372 55.211 55.803 -0.368 0.000 0.758 117 Q CB 2.072 30.577 28.738 -0.389 0.000 1.247 117 Q HN 0.538 nan 8.270 nan 0.000 0.455 118 I N 0.745 121.176 120.570 -0.231 0.000 2.396 118 I HA 0.432 4.602 4.170 0.000 0.000 0.292 118 I C 1.222 177.247 176.117 -0.153 0.000 0.999 118 I CA 0.155 61.363 61.300 -0.152 0.000 1.310 118 I CB 1.316 39.275 38.000 -0.070 0.000 1.404 118 I HN 0.878 nan 8.210 nan 0.000 0.496 119 G N 4.824 113.556 108.800 -0.113 0.000 2.157 119 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 119 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 119 G C -0.251 174.523 174.900 -0.210 0.000 0.979 119 G CA -0.299 44.758 45.100 -0.072 0.000 0.650 119 G HN 0.443 nan 8.290 nan 0.000 0.529 120 I N 0.142 120.518 120.570 -0.323 0.000 2.533 120 I HA 0.489 4.659 4.170 0.000 0.000 0.290 120 I C 0.219 176.186 176.117 -0.250 0.000 1.056 120 I CA -0.828 60.221 61.300 -0.419 0.000 1.057 120 I CB 1.999 39.584 38.000 -0.693 0.000 1.240 120 I HN 0.004 nan 8.210 nan 0.000 0.423 121 K N 1.669 121.957 120.400 -0.187 0.000 2.098 121 K HA 0.358 4.678 4.320 0.000 0.000 0.244 121 K C 1.141 177.676 176.600 -0.108 0.000 1.014 121 K CA -0.154 56.061 56.287 -0.121 0.000 0.917 121 K CB 0.867 33.316 32.500 -0.084 0.000 1.072 121 K HN 0.773 nan 8.250 nan 0.000 0.477 122 T N -2.101 112.402 114.554 -0.085 0.000 2.881 122 T HA -0.162 4.188 4.350 0.000 0.000 0.270 122 T C 1.048 175.719 174.700 -0.049 0.000 1.068 122 T CA 1.637 63.693 62.100 -0.073 0.000 1.131 122 T CB -0.418 68.404 68.868 -0.076 0.000 0.871 122 T HN 0.705 nan 8.240 nan 0.000 0.479 123 D N 1.070 121.445 120.400 -0.042 0.000 2.336 123 D HA 0.061 4.701 4.640 0.000 0.000 0.229 123 D C 0.512 176.804 176.300 -0.014 0.000 1.061 123 D CA 0.222 54.208 54.000 -0.023 0.000 0.875 123 D CB -0.466 40.324 40.800 -0.017 0.000 0.904 123 D HN 0.436 nan 8.370 nan 0.000 0.525 124 D N -1.008 119.373 120.400 -0.031 0.000 2.653 124 D HA -0.196 4.444 4.640 0.000 0.000 0.184 124 D C -0.084 176.182 176.300 -0.057 0.000 0.993 124 D CA 1.312 55.296 54.000 -0.027 0.000 1.027 124 D CB -1.935 38.886 40.800 0.036 0.000 1.089 124 D HN 0.516 nan 8.370 nan 0.000 0.447 125 S N 0.831 116.513 115.700 -0.031 0.000 2.560 125 S HA 0.103 4.573 4.470 0.000 0.000 0.284 125 S C 0.149 174.715 174.600 -0.056 0.000 1.327 125 S CA -0.153 58.059 58.200 0.019 0.000 1.055 125 S CB 0.823 64.040 63.200 0.028 0.000 0.868 125 S HN 0.167 nan 8.310 nan 0.000 0.506 126 H N 2.149 121.220 119.070 0.001 0.000 2.742 126 H HA 0.335 4.891 4.556 0.000 0.000 0.302 126 H C -0.672 174.667 175.328 0.018 0.000 1.069 126 H CA 0.055 56.100 56.048 -0.005 0.000 1.446 126 H CB 0.776 30.553 29.762 0.024 0.000 1.462 126 H HN 0.671 nan 8.280 nan 0.000 0.499 127 D N 4.931 125.371 120.400 0.066 0.000 2.478 127 D HA -0.041 4.599 4.640 0.000 0.000 0.240 127 D C 1.079 177.388 176.300 0.015 0.000 1.364 127 D CA -0.633 53.384 54.000 0.028 0.000 0.987 127 D CB 0.546 41.308 40.800 -0.063 0.000 1.328 127 D HN 0.673 nan 8.370 nan 0.000 0.584 128 W N 3.408 124.717 121.300 0.016 0.000 2.392 128 W HA -0.156 4.504 4.660 0.000 0.000 0.279 128 W C 0.857 177.380 176.519 0.007 0.000 1.225 128 W CA 1.556 58.910 57.345 0.015 0.000 1.233 128 W CB -1.389 28.090 29.460 0.031 0.000 1.122 128 W HN 0.396 nan 8.180 nan 0.000 0.561 129 T N -1.458 112.663 114.554 -0.722 0.000 3.113 129 T HA 0.090 4.440 4.350 0.000 0.000 0.256 129 T C 0.768 175.300 174.700 -0.280 0.000 1.131 129 T CA 0.323 62.029 62.100 -0.658 0.000 1.074 129 T CB 0.001 68.367 68.868 -0.837 0.000 0.944 129 T HN -0.166 nan 8.240 nan 0.000 0.516 130 K N 0.698 120.985 120.400 -0.190 0.000 2.185 130 K HA 0.731 5.051 4.320 0.000 0.000 0.240 130 K C -1.045 175.503 176.600 -0.088 0.000 0.983 130 K CA -0.938 55.280 56.287 -0.114 0.000 0.873 130 K CB 2.415 34.850 32.500 -0.108 0.000 1.118 130 K HN 0.250 nan 8.250 nan 0.000 0.441 131 L N 0.979 122.160 121.223 -0.070 0.000 2.455 131 L HA 0.480 4.820 4.340 0.000 0.000 0.264 131 L C -1.221 175.610 176.870 -0.065 0.000 0.968 131 L CA -0.697 54.087 54.840 -0.094 0.000 0.827 131 L CB 1.931 43.932 42.059 -0.098 0.000 1.317 131 L HN 0.652 nan 8.230 nan 0.000 0.407 132 R N 3.296 123.723 120.500 -0.122 0.000 2.437 132 R HA 0.625 4.965 4.340 0.000 0.000 0.310 132 R C -1.865 174.370 176.300 -0.108 0.000 0.955 132 R CA -0.631 55.404 56.100 -0.108 0.000 0.851 132 R CB 1.445 31.658 30.300 -0.145 0.000 1.161 132 R HN 0.603 nan 8.270 nan 0.000 0.446 133 Y N 0.658 120.829 120.300 -0.215 0.000 2.576 133 Y HA 0.550 5.100 4.550 0.000 0.000 0.346 133 Y C -0.738 175.105 175.900 -0.095 0.000 1.018 133 Y CA -1.926 56.035 58.100 -0.232 0.000 1.050 133 Y CB 1.585 39.815 38.460 -0.383 0.000 1.280 133 Y HN 0.549 nan 8.280 nan 0.000 0.474 134 M N 3.818 123.382 119.600 -0.059 0.000 2.193 134 M HA 0.172 4.652 4.480 0.000 0.000 0.342 134 M C -0.827 175.448 176.300 -0.041 0.000 1.413 134 M CA 0.050 55.304 55.300 -0.076 0.000 1.191 134 M CB -0.195 32.426 32.600 0.035 0.000 1.633 134 M HN 0.732 nan 8.290 nan 0.000 0.458 135 D N 5.669 125.950 120.400 -0.200 0.000 2.494 135 D HA 0.125 4.765 4.640 0.000 0.000 0.217 135 D C -0.027 176.272 176.300 -0.002 0.000 1.153 135 D CA 0.258 54.225 54.000 -0.055 0.000 0.954 135 D CB 0.133 40.835 40.800 -0.164 0.000 1.034 135 D HN 0.809 nan 8.370 nan 0.000 0.518 136 N N 1.646 120.372 118.700 0.043 0.000 3.348 136 N HA -0.427 4.313 4.740 0.000 0.000 0.192 136 N C 1.439 176.956 175.510 0.012 0.000 0.298 136 N CA 2.837 55.907 53.050 0.035 0.000 2.113 136 N CB -1.184 37.325 38.487 0.037 0.000 1.347 136 N HN 0.685 nan 8.380 nan 0.000 0.389 137 H N 0.123 119.192 119.070 -0.002 0.000 2.399 137 H HA 0.444 5.000 4.556 0.000 0.000 0.300 137 H C 1.352 176.669 175.328 -0.018 0.000 1.048 137 H CA 1.521 57.563 56.048 -0.010 0.000 1.370 137 H CB 0.240 29.994 29.762 -0.015 0.000 1.428 137 H HN 0.221 nan 8.280 nan 0.000 0.534 138 M N 0.004 119.582 119.600 -0.037 0.000 2.591 138 M HA 0.420 4.900 4.480 0.000 0.000 0.306 138 M C -2.966 173.269 176.300 -0.109 0.000 1.190 138 M CA -2.962 52.306 55.300 -0.055 0.000 0.889 138 M CB 2.139 34.709 32.600 -0.050 0.000 1.728 138 M HN 0.021 nan 8.290 nan 0.000 0.458 139 P HA 0.404 nan 4.420 nan 0.000 0.271 139 P C -1.296 175.835 177.300 -0.281 0.000 1.218 139 P CA -0.247 62.725 63.100 -0.214 0.000 0.780 139 P CB 0.614 32.233 31.700 -0.135 0.000 0.901 140 A N 1.769 124.280 122.820 -0.515 0.000 2.469 140 A HA 0.584 4.904 4.320 0.000 0.000 0.299 140 A C -0.966 176.424 177.584 -0.323 0.000 1.098 140 A CA -0.585 51.195 52.037 -0.428 0.000 0.737 140 A CB 0.904 19.633 19.000 -0.453 0.000 1.312 140 A HN 0.381 nan 8.150 nan 0.000 0.414 141 D N 0.496 120.853 120.400 -0.071 0.000 2.255 141 D HA 0.634 5.274 4.640 0.000 0.000 0.249 141 D C 0.014 176.445 176.300 0.219 0.000 1.078 141 D CA 0.669 54.695 54.000 0.042 0.000 0.896 141 D CB 1.777 42.577 40.800 0.001 0.000 1.194 141 D HN 0.808 nan 8.370 nan 0.000 0.429 142 A N 1.734 124.683 122.820 0.215 0.000 2.566 142 A HA 0.485 4.805 4.320 0.000 0.000 0.292 142 A C -0.584 177.057 177.584 0.095 0.000 1.112 142 A CA -0.755 51.416 52.037 0.224 0.000 0.707 142 A CB 1.439 20.634 19.000 0.324 0.000 1.302 142 A HN 0.310 nan 8.150 nan 0.000 0.409 143 E N 0.835 121.085 120.200 0.082 0.000 2.331 143 E HA 0.163 4.513 4.350 0.000 0.000 0.272 143 E C 0.647 177.266 176.600 0.031 0.000 1.036 143 E CA -0.509 55.907 56.400 0.026 0.000 0.864 143 E CB 1.330 31.041 29.700 0.018 0.000 1.035 143 E HN 0.657 nan 8.360 nan 0.000 0.408 144 R N 2.338 122.831 120.500 -0.012 0.000 2.148 144 R HA -0.060 4.280 4.340 0.000 0.000 0.223 144 R C 1.562 177.892 176.300 0.050 0.000 1.088 144 R CA 1.183 57.291 56.100 0.013 0.000 0.985 144 R CB -0.057 30.246 30.300 0.006 0.000 0.880 144 R HN 0.529 nan 8.270 nan 0.000 0.451 145 A N 0.049 122.891 122.820 0.037 0.000 1.972 145 A HA -0.062 4.258 4.320 0.000 0.000 0.219 145 A C 2.160 179.795 177.584 0.086 0.000 1.169 145 A CA 1.587 53.659 52.037 0.058 0.000 0.635 145 A CB -0.751 18.267 19.000 0.031 0.000 0.810 145 A HN 0.492 nan 8.150 nan 0.000 0.446 146 G N -1.070 107.789 108.800 0.099 0.000 2.650 146 G HA2 0.243 4.203 3.960 0.000 0.000 0.214 146 G HA3 0.243 4.203 3.960 0.000 0.000 0.214 146 G C 0.552 175.597 174.900 0.243 0.000 1.136 146 G CA 0.238 45.426 45.100 0.148 0.000 0.789 146 G HN 0.455 nan 8.290 nan 0.000 0.536 147 L N 1.643 122.973 121.223 0.179 0.000 2.410 147 L HA 0.552 4.892 4.340 0.000 0.000 0.273 147 L C -0.547 176.435 176.870 0.187 0.000 1.152 147 L CA -0.633 54.285 54.840 0.130 0.000 0.855 147 L CB 0.224 42.306 42.059 0.039 0.000 1.129 147 L HN 0.175 nan 8.230 nan 0.000 0.463 148 F N 3.668 123.639 119.950 0.035 0.000 2.588 148 F HA 0.837 5.364 4.527 0.000 0.000 0.310 148 F C -1.416 174.382 175.800 -0.003 0.000 1.082 148 F CA -1.158 56.849 58.000 0.011 0.000 0.929 148 F CB 1.301 40.305 39.000 0.006 0.000 1.254 148 F HN 0.129 nan 8.300 nan 0.000 0.455 149 V N 2.990 122.984 119.914 0.134 0.000 2.588 149 V HA 0.775 4.895 4.120 0.000 0.000 0.304 149 V C -0.786 175.376 176.094 0.113 0.000 1.042 149 V CA -0.815 61.504 62.300 0.032 0.000 0.877 149 V CB 1.946 33.742 31.823 -0.045 0.000 0.996 149 V HN 1.009 nan 8.190 nan 0.000 0.425 150 R N 1.342 121.904 120.500 0.103 0.000 2.643 150 R HA 0.771 5.111 4.340 0.000 0.000 0.269 150 R C -0.138 176.200 176.300 0.064 0.000 1.037 150 R CA -0.263 55.896 56.100 0.098 0.000 0.894 150 R CB 2.006 32.395 30.300 0.147 0.000 1.238 150 R HN 0.635 nan 8.270 nan 0.000 0.459 151 T N -1.577 113.011 114.554 0.056 0.000 3.166 151 T HA 0.096 4.446 4.350 0.000 0.000 0.182 151 T C 1.527 176.267 174.700 0.067 0.000 0.810 151 T CA 0.682 62.823 62.100 0.068 0.000 1.441 151 T CB -0.678 68.235 68.868 0.075 0.000 2.201 151 T HN 0.590 nan 8.240 nan 0.000 0.414 152 S N 1.110 116.845 115.700 0.058 0.000 2.503 152 S HA 0.671 5.141 4.470 0.000 0.000 0.217 152 S C 0.633 175.254 174.600 0.034 0.000 0.999 152 S CA -0.038 58.188 58.200 0.043 0.000 0.914 152 S CB -0.236 62.985 63.200 0.036 0.000 0.782 152 S HN 1.072 nan 8.310 nan 0.000 0.520 153 A N 1.118 123.960 122.820 0.037 0.000 2.593 153 A HA 0.798 5.118 4.320 0.000 0.000 0.290 153 A C -3.289 174.317 177.584 0.036 0.000 1.126 153 A CA -1.950 50.104 52.037 0.028 0.000 0.695 153 A CB 0.290 19.304 19.000 0.024 0.000 1.290 153 A HN 0.145 nan 8.150 nan 0.000 0.414 154 P HA 0.330 nan 4.420 nan 0.000 0.269 154 P C -0.486 176.838 177.300 0.039 0.000 1.209 154 P CA -0.068 63.058 63.100 0.043 0.000 0.776 154 P CB 0.269 31.984 31.700 0.026 0.000 0.876 155 c N 1.513 120.138 118.600 0.042 0.000 2.335 155 c HA 0.437 5.007 4.570 0.000 0.000 0.363 155 c C 0.547 174.650 174.090 0.021 0.000 1.198 155 c CA -0.100 56.241 56.329 0.020 0.000 2.279 155 c CB 0.718 43.223 42.510 -0.009 0.000 2.334 155 c HN 0.468 nan 8.230 nan 0.000 0.559 156 T N 2.520 117.080 114.554 0.011 0.000 2.753 156 T HA 0.392 4.742 4.350 0.000 0.000 0.297 156 T C -0.125 174.570 174.700 -0.008 0.000 0.981 156 T CA 0.132 62.238 62.100 0.010 0.000 0.956 156 T CB -0.091 68.785 68.868 0.013 0.000 0.936 156 T HN 0.360 nan 8.240 nan 0.000 0.463 157 I N 3.771 124.338 120.570 -0.006 0.000 2.452 157 I HA 0.129 4.299 4.170 0.000 0.000 0.287 157 I C 1.793 177.886 176.117 -0.041 0.000 1.079 157 I CA -0.216 61.065 61.300 -0.031 0.000 1.387 157 I CB 0.957 38.947 38.000 -0.015 0.000 1.404 157 I HN 0.705 nan 8.210 nan 0.000 0.522 158 T N 1.159 115.664 114.554 -0.081 0.000 3.044 158 T HA 0.365 4.715 4.350 0.000 0.000 0.250 158 T C 0.663 175.280 174.700 -0.137 0.000 1.081 158 T CA 0.042 62.090 62.100 -0.087 0.000 1.040 158 T CB 0.380 69.204 68.868 -0.074 0.000 0.962 158 T HN 0.767 nan 8.240 nan 0.000 0.506 159 G N 0.826 109.495 108.800 -0.219 0.000 2.633 159 G HA2 0.491 4.451 3.960 0.000 0.000 0.299 159 G HA3 0.491 4.451 3.960 0.000 0.000 0.299 159 G C -1.205 173.531 174.900 -0.274 0.000 1.501 159 G CA -0.414 44.514 45.100 -0.286 0.000 0.887 159 G HN 0.520 nan 8.290 nan 0.000 0.561 160 T N -1.277 113.332 114.554 0.092 0.000 2.971 160 T HA 0.743 5.093 4.350 0.000 0.000 0.304 160 T C -0.776 174.179 174.700 0.424 0.000 1.038 160 T CA -0.781 61.460 62.100 0.235 0.000 1.007 160 T CB 2.072 71.007 68.868 0.111 0.000 1.055 160 T HN 1.190 nan 8.240 nan 0.000 0.451 161 M N 2.685 122.546 119.600 0.435 0.000 2.331 161 M HA 0.546 5.026 4.480 0.000 0.000 0.249 161 M C 0.374 176.785 176.300 0.185 0.000 1.010 161 M CA 1.241 56.671 55.300 0.217 0.000 0.939 161 M CB 0.880 33.515 32.600 0.059 0.000 2.126 161 M HN 1.571 nan 8.290 nan 0.000 0.472 162 G N 3.355 112.148 108.800 -0.010 0.000 2.622 162 G HA2 -0.300 3.660 3.960 0.000 0.000 0.307 162 G HA3 -0.300 3.660 3.960 0.000 0.000 0.307 162 G C 0.543 175.378 174.900 -0.108 0.000 1.226 162 G CA 0.498 45.562 45.100 -0.060 0.000 0.997 162 G HN 0.882 nan 8.290 nan 0.000 0.551 163 H N 0.354 119.445 119.070 0.035 0.000 2.556 163 H HA 0.238 4.794 4.556 0.000 0.000 0.268 163 H C 0.629 175.624 175.328 -0.556 0.000 0.996 163 H CA 0.938 56.792 56.048 -0.322 0.000 1.157 163 H CB -0.111 29.347 29.762 -0.507 0.000 1.355 163 H HN 0.230 nan 8.280 nan 0.000 0.597 164 F N 0.430 120.448 119.950 0.115 0.000 2.443 164 F HA 0.447 4.974 4.527 0.000 0.000 0.335 164 F C 0.116 175.998 175.800 0.136 0.000 1.104 164 F CA -0.815 57.263 58.000 0.131 0.000 1.013 164 F CB 1.578 40.716 39.000 0.231 0.000 1.136 164 F HN -0.248 nan 8.300 nan 0.000 0.470 165 I N 3.801 124.448 120.570 0.127 0.000 2.545 165 I HA 0.369 4.539 4.170 0.000 0.000 0.292 165 I C -1.090 174.920 176.117 -0.178 0.000 1.040 165 I CA -0.521 60.747 61.300 -0.053 0.000 1.068 165 I CB 2.054 39.995 38.000 -0.097 0.000 1.251 165 I HN 0.350 nan 8.210 nan 0.000 0.424 166 L N 5.601 126.630 121.223 -0.324 0.000 2.296 166 L HA 0.872 5.212 4.340 0.000 0.000 0.286 166 L C -0.188 176.570 176.870 -0.186 0.000 1.023 166 L CA -0.477 54.174 54.840 -0.315 0.000 0.812 166 L CB 1.602 43.373 42.059 -0.480 0.000 1.223 166 L HN 0.746 nan 8.230 nan 0.000 0.421 167 A N 4.076 126.819 122.820 -0.128 0.000 2.515 167 A HA 0.705 5.025 4.320 0.000 0.000 0.298 167 A C -0.954 176.599 177.584 -0.052 0.000 1.059 167 A CA -0.748 51.236 52.037 -0.089 0.000 0.698 167 A CB 1.723 20.662 19.000 -0.102 0.000 1.289 167 A HN 0.719 nan 8.150 nan 0.000 0.404 168 R N 0.891 121.377 120.500 -0.024 0.000 2.239 168 R HA 0.482 4.822 4.340 0.000 0.000 0.332 168 R C -1.290 175.018 176.300 0.013 0.000 0.988 168 R CA -0.176 55.933 56.100 0.015 0.000 0.859 168 R CB 0.987 31.301 30.300 0.023 0.000 1.148 168 R HN 0.711 nan 8.270 nan 0.000 0.482 169 c N 4.589 123.201 118.600 0.020 0.000 2.435 169 c HA 0.548 5.118 4.570 0.000 0.000 0.333 169 c C -1.673 172.518 174.090 0.169 0.000 1.202 169 c CA -1.572 54.763 56.329 0.009 0.000 1.830 169 c CB 1.635 44.013 42.510 -0.220 0.000 2.326 169 c HN 0.615 nan 8.230 nan 0.000 0.507 170 P HA 0.160 nan 4.420 nan 0.000 0.277 170 P C -0.898 176.499 177.300 0.161 0.000 1.271 170 P CA -0.500 62.665 63.100 0.108 0.000 0.795 170 P CB 0.510 32.245 31.700 0.058 0.000 1.101 171 K N -0.129 120.296 120.400 0.041 0.000 2.484 171 K HA 0.359 4.679 4.320 0.000 0.000 0.280 171 K C 0.228 176.839 176.600 0.017 0.000 1.013 171 K CA 0.517 56.788 56.287 -0.026 0.000 1.029 171 K CB -0.495 31.951 32.500 -0.090 0.000 0.902 171 K HN 0.765 nan 8.250 nan 0.000 0.481 172 G N 2.330 111.132 108.800 0.004 0.000 2.645 172 G HA2 0.196 4.156 3.960 0.000 0.000 0.292 172 G HA3 0.196 4.156 3.960 0.000 0.000 0.292 172 G C -0.730 174.170 174.900 -0.000 0.000 1.415 172 G CA -0.511 44.607 45.100 0.030 0.000 0.785 172 G HN 0.553 nan 8.290 nan 0.000 0.483 173 E N -0.777 119.457 120.200 0.055 0.000 2.539 173 E HA 0.164 4.514 4.350 0.000 0.000 0.215 173 E C 0.697 177.367 176.600 0.118 0.000 0.965 173 E CA 0.660 57.110 56.400 0.084 0.000 1.019 173 E CB 1.405 31.157 29.700 0.086 0.000 1.059 173 E HN 0.663 nan 8.360 nan 0.000 0.496 174 T N -1.487 113.146 114.554 0.133 0.000 2.883 174 T HA 0.715 5.065 4.350 0.000 0.000 0.296 174 T C -0.685 174.121 174.700 0.175 0.000 1.117 174 T CA -0.829 61.366 62.100 0.157 0.000 1.006 174 T CB 2.077 71.008 68.868 0.105 0.000 1.191 174 T HN -0.018 nan 8.240 nan 0.000 0.508 175 L N 1.109 122.429 121.223 0.161 0.000 2.406 175 L HA 0.673 5.013 4.340 0.000 0.000 0.272 175 L C -0.992 175.901 176.870 0.038 0.000 0.980 175 L CA -0.196 54.690 54.840 0.076 0.000 0.831 175 L CB 2.099 44.149 42.059 -0.015 0.000 1.253 175 L HN 0.969 nan 8.230 nan 0.000 0.406 176 T N 3.765 118.334 114.554 0.025 0.000 2.807 176 T HA 0.629 4.979 4.350 0.000 0.000 0.279 176 T C -0.855 173.803 174.700 -0.069 0.000 0.993 176 T CA -0.436 61.674 62.100 0.017 0.000 0.970 176 T CB 1.850 70.776 68.868 0.097 0.000 0.950 176 T HN 0.238 nan 8.240 nan 0.000 0.441 177 V N 2.497 122.313 119.914 -0.164 0.000 2.483 177 V HA 0.873 4.993 4.120 0.000 0.000 0.297 177 V C 0.407 176.235 176.094 -0.444 0.000 1.027 177 V CA -0.452 61.668 62.300 -0.300 0.000 0.855 177 V CB 1.715 33.398 31.823 -0.233 0.000 0.995 177 V HN 1.088 nan 8.190 nan 0.000 0.424 178 G N 3.155 111.383 108.800 -0.953 0.000 2.766 178 G HA2 0.929 4.889 3.960 0.000 0.000 0.288 178 G HA3 0.929 4.889 3.960 0.000 0.000 0.288 178 G C -1.441 173.112 174.900 -0.579 0.000 1.408 178 G CA -0.605 43.913 45.100 -0.969 0.000 0.852 178 G HN 0.937 nan 8.290 nan 0.000 0.487 179 F N -2.165 117.602 119.950 -0.305 0.000 2.877 179 F HA 0.813 5.340 4.527 0.000 0.000 0.319 179 F C -1.043 174.775 175.800 0.031 0.000 1.174 179 F CA -1.101 56.854 58.000 -0.075 0.000 0.903 179 F CB 1.440 40.347 39.000 -0.155 0.000 1.357 179 F HN 0.549 nan 8.300 nan 0.000 0.472 180 T N 1.468 115.943 114.554 -0.132 0.000 2.841 180 T HA 0.295 4.645 4.350 0.000 0.000 0.283 180 T C -0.490 174.120 174.700 -0.151 0.000 1.000 180 T CA -0.484 61.485 62.100 -0.217 0.000 0.977 180 T CB 1.733 70.577 68.868 -0.041 0.000 0.979 180 T HN 0.556 nan 8.240 nan 0.000 0.446 181 D N 1.709 121.976 120.400 -0.221 0.000 1.821 181 D HA 0.081 4.721 4.640 0.000 0.000 0.307 181 D C 1.236 177.608 176.300 0.119 0.000 1.054 181 D CA 0.571 54.546 54.000 -0.041 0.000 0.832 181 D CB 0.088 40.906 40.800 0.032 0.000 1.150 181 D HN 0.485 nan 8.370 nan 0.000 0.407 182 S N -1.380 114.394 115.700 0.123 0.000 3.084 182 S HA 0.086 4.556 4.470 0.000 0.000 0.262 182 S C 1.087 175.721 174.600 0.056 0.000 1.081 182 S CA -0.355 57.905 58.200 0.100 0.000 0.855 182 S CB 0.974 64.249 63.200 0.125 0.000 0.857 182 S HN 0.191 nan 8.310 nan 0.000 0.449 183 R N 2.123 122.656 120.500 0.054 0.000 2.978 183 R HA 0.429 4.769 4.340 0.000 0.000 0.298 183 R C 0.306 176.605 176.300 -0.001 0.000 1.296 183 R CA -0.123 55.994 56.100 0.027 0.000 1.181 183 R CB -0.149 30.173 30.300 0.037 0.000 1.348 183 R HN 0.260 nan 8.270 nan 0.000 0.585 184 K N 0.735 121.126 120.400 -0.015 0.000 3.004 184 K HA -0.266 4.054 4.320 0.000 0.000 0.165 184 K C -0.209 176.327 176.600 -0.106 0.000 0.948 184 K CA 1.966 58.221 56.287 -0.053 0.000 0.428 184 K CB -0.896 31.573 32.500 -0.052 0.000 0.735 184 K HN 0.285 nan 8.250 nan 0.000 0.723 185 I N 0.449 120.936 120.570 -0.138 0.000 7.623 185 I HA -0.201 3.969 4.170 0.000 0.000 0.126 185 I C -0.062 175.795 176.117 -0.433 0.000 1.671 185 I CA 0.944 62.095 61.300 -0.249 0.000 2.292 185 I CB -2.143 35.738 38.000 -0.199 0.000 3.366 185 I HN 0.419 nan 8.210 nan 0.000 0.240 186 S N 6.857 122.336 115.700 -0.370 0.000 2.531 186 S HA 0.260 4.730 4.470 0.000 0.000 0.279 186 S C 0.219 174.505 174.600 -0.523 0.000 1.305 186 S CA -0.265 57.728 58.200 -0.345 0.000 1.058 186 S CB 0.490 63.615 63.200 -0.125 0.000 0.899 186 S HN 0.389 nan 8.310 nan 0.000 0.493 187 H N 1.934 120.770 119.070 -0.389 0.000 2.539 187 H HA 0.469 5.025 4.556 0.000 0.000 0.332 187 H C -0.200 175.040 175.328 -0.148 0.000 1.031 187 H CA -0.444 55.435 56.048 -0.282 0.000 1.206 187 H CB 1.515 31.042 29.762 -0.392 0.000 1.446 187 H HN 0.659 nan 8.280 nan 0.000 0.496 188 S N 1.825 117.553 115.700 0.047 0.000 2.599 188 S HA 0.484 4.954 4.470 0.000 0.000 0.287 188 S C -0.561 174.059 174.600 0.033 0.000 1.105 188 S CA -0.830 57.380 58.200 0.016 0.000 0.899 188 S CB 2.099 65.359 63.200 0.101 0.000 1.100 188 S HN 0.639 nan 8.310 nan 0.000 0.482 189 c N 2.581 121.183 118.600 0.005 0.000 2.381 189 c HA 0.754 5.324 4.570 0.000 0.000 0.328 189 c C -0.378 173.755 174.090 0.071 0.000 1.190 189 c CA 0.016 56.368 56.329 0.038 0.000 1.369 189 c CB 0.005 42.530 42.510 0.025 0.000 2.029 189 c HN 0.968 nan 8.230 nan 0.000 0.448 190 T N 5.722 120.332 114.554 0.093 0.000 2.771 190 T HA 0.481 4.831 4.350 0.000 0.000 0.281 190 T C -0.659 174.122 174.700 0.135 0.000 0.982 190 T CA -0.026 62.136 62.100 0.103 0.000 0.978 190 T CB 0.403 69.308 68.868 0.061 0.000 0.930 190 T HN 0.735 nan 8.240 nan 0.000 0.447 191 H N 3.235 122.307 119.070 0.003 0.000 2.572 191 H HA 0.321 4.877 4.556 0.000 0.000 0.359 191 H C -2.472 172.906 175.328 0.084 0.000 1.134 191 H CA -2.247 53.816 56.048 0.025 0.000 1.187 191 H CB 2.394 32.159 29.762 0.005 0.000 1.597 191 H HN 0.339 nan 8.280 nan 0.000 0.524 192 P HA 0.071 nan 4.420 nan 0.000 0.276 192 P C -0.961 176.508 177.300 0.282 0.000 1.264 192 P CA 0.204 63.404 63.100 0.167 0.000 0.769 192 P CB -0.083 31.673 31.700 0.093 0.000 0.840 193 F N 3.566 123.578 119.950 0.104 0.000 2.617 193 F HA 0.281 4.808 4.527 0.000 0.000 0.325 193 F C -0.602 175.282 175.800 0.140 0.000 1.179 193 F CA -1.084 56.986 58.000 0.116 0.000 0.965 193 F CB 1.288 40.338 39.000 0.084 0.000 1.232 193 F HN 0.299 nan 8.300 nan 0.000 0.461 194 H N 4.693 123.481 119.070 -0.470 0.000 3.015 194 H HA 0.248 4.804 4.556 0.000 0.000 0.268 194 H C -1.253 173.724 175.328 -0.585 0.000 1.113 194 H CA 0.432 56.250 56.048 -0.384 0.000 1.479 194 H CB 0.046 29.657 29.762 -0.252 0.000 1.493 194 H HN 0.646 nan 8.280 nan 0.000 0.486 195 H N 3.965 122.607 119.070 -0.713 0.000 2.638 195 H HA 0.299 4.855 4.556 0.000 0.000 0.317 195 H C -1.235 173.827 175.328 -0.444 0.000 1.006 195 H CA -0.729 55.043 56.048 -0.460 0.000 1.222 195 H CB 0.634 30.375 29.762 -0.035 0.000 1.419 195 H HN 0.673 nan 8.280 nan 0.000 0.489 196 D N 6.759 126.696 120.400 -0.772 0.000 2.584 196 D HA 0.151 4.791 4.640 0.000 0.000 0.238 196 D C -2.707 173.321 176.300 -0.454 0.000 1.302 196 D CA -1.284 52.379 54.000 -0.561 0.000 0.884 196 D CB 1.029 41.582 40.800 -0.411 0.000 1.456 196 D HN 0.390 nan 8.370 nan 0.000 0.528 197 P HA 0.261 nan 4.420 nan 0.000 0.268 197 P C -2.261 174.921 177.300 -0.196 0.000 1.204 197 P CA -0.828 62.095 63.100 -0.294 0.000 0.768 197 P CB -0.001 31.559 31.700 -0.234 0.000 0.842 198 P HA 0.042 nan 4.420 nan 0.000 0.272 198 P C -0.169 177.075 177.300 -0.094 0.000 1.223 198 P CA -0.283 62.762 63.100 -0.090 0.000 0.784 198 P CB 0.588 32.264 31.700 -0.039 0.000 0.923 199 V N 3.533 123.399 119.914 -0.080 0.000 2.585 199 V HA 0.039 4.159 4.120 0.000 0.000 0.296 199 V C 0.238 176.341 176.094 0.015 0.000 1.035 199 V CA -0.228 62.034 62.300 -0.063 0.000 1.084 199 V CB -0.295 31.509 31.823 -0.033 0.000 0.953 199 V HN 0.288 nan 8.190 nan 0.000 0.483 200 I N 7.899 128.475 120.570 0.010 0.000 2.301 200 I HA 0.583 4.753 4.170 0.000 0.000 0.292 200 I C 0.886 177.092 176.117 0.148 0.000 1.046 200 I CA 1.407 62.748 61.300 0.069 0.000 1.282 200 I CB 0.022 38.059 38.000 0.061 0.000 1.409 200 I HN 1.031 nan 8.210 nan 0.000 0.484 201 G N 7.817 116.690 108.800 0.120 0.000 2.475 201 G HA2 -0.221 3.739 3.960 0.000 0.000 0.223 201 G HA3 -0.221 3.739 3.960 0.000 0.000 0.223 201 G C 0.384 175.373 174.900 0.149 0.000 1.201 201 G CA -0.452 44.718 45.100 0.117 0.000 0.962 201 G HN 0.555 nan 8.290 nan 0.000 0.586 202 R N 0.719 121.300 120.500 0.134 0.000 2.600 202 R HA 0.357 4.697 4.340 0.000 0.000 0.392 202 R C -0.260 176.172 176.300 0.221 0.000 1.032 202 R CA 0.052 56.179 56.100 0.045 0.000 1.139 202 R CB 1.003 31.203 30.300 -0.166 0.000 1.400 202 R HN 0.492 nan 8.270 nan 0.000 0.566 203 E N 0.907 121.391 120.200 0.473 0.000 2.263 203 E HA 0.221 4.571 4.350 0.000 0.000 0.268 203 E C -1.143 175.715 176.600 0.430 0.000 0.884 203 E CA -0.604 56.118 56.400 0.536 0.000 0.766 203 E CB 2.153 32.047 29.700 0.323 0.000 1.196 203 E HN -0.116 nan 8.360 nan 0.000 0.416 204 K N 3.749 124.264 120.400 0.192 0.000 2.150 204 K HA 0.198 4.518 4.320 0.000 0.000 0.261 204 K C -0.579 175.951 176.600 -0.117 0.000 1.127 204 K CA -0.229 55.969 56.287 -0.148 0.000 0.989 204 K CB -0.224 32.028 32.500 -0.414 0.000 1.475 204 K HN 0.289 nan 8.250 nan 0.000 0.391 205 F N -1.607 118.233 119.950 -0.183 0.000 2.450 205 F HA 0.419 4.946 4.527 0.000 0.000 0.328 205 F C 0.950 176.589 175.800 -0.269 0.000 1.068 205 F CA -0.723 57.159 58.000 -0.197 0.000 1.007 205 F CB 0.639 39.564 39.000 -0.125 0.000 1.251 205 F HN 0.266 nan 8.300 nan 0.000 0.492 206 H N -0.349 118.771 119.070 0.084 0.000 2.355 206 H HA 0.201 4.757 4.556 0.000 0.000 0.312 206 H C 0.561 175.932 175.328 0.071 0.000 1.051 206 H CA 1.161 57.213 56.048 0.006 0.000 1.389 206 H CB -0.284 29.488 29.762 0.017 0.000 1.455 206 H HN 0.638 nan 8.280 nan 0.000 0.575 207 S N 1.767 117.652 115.700 0.308 0.000 2.565 207 S HA 0.348 4.818 4.470 0.000 0.000 0.290 207 S C -0.079 174.708 174.600 0.311 0.000 1.150 207 S CA -1.210 57.128 58.200 0.230 0.000 1.058 207 S CB 1.747 65.029 63.200 0.137 0.000 1.032 207 S HN 0.441 nan 8.310 nan 0.000 0.510 208 R N 1.498 122.139 120.500 0.235 0.000 2.401 208 R HA 0.478 4.818 4.340 0.000 0.000 0.299 208 R C -2.475 173.854 176.300 0.049 0.000 1.064 208 R CA -1.094 55.130 56.100 0.206 0.000 1.000 208 R CB -0.799 29.601 30.300 0.167 0.000 0.973 208 R HN 0.431 nan 8.270 nan 0.000 0.438 209 P HA 0.149 nan 4.420 nan 0.000 0.281 209 P C -0.269 177.007 177.300 -0.040 0.000 1.264 209 P CA -0.704 62.349 63.100 -0.079 0.000 0.824 209 P CB 1.277 32.868 31.700 -0.183 0.000 1.092 210 Q N -0.833 118.964 119.800 -0.004 0.000 2.049 210 Q HA -0.077 4.263 4.340 0.000 0.000 0.198 210 Q C 0.821 176.851 176.000 0.050 0.000 0.971 210 Q CA 1.131 56.949 55.803 0.024 0.000 0.833 210 Q CB 0.031 28.791 28.738 0.037 0.000 0.896 210 Q HN 0.580 nan 8.270 nan 0.000 0.434 211 H N -1.048 117.995 119.070 -0.045 0.000 2.492 211 H HA 0.559 5.115 4.556 0.000 0.000 0.345 211 H C -0.676 174.609 175.328 -0.071 0.000 1.136 211 H CA 0.244 56.264 56.048 -0.046 0.000 1.202 211 H CB 1.570 31.312 29.762 -0.034 0.000 1.524 211 H HN 0.289 nan 8.280 nan 0.000 0.506 212 G N 3.141 111.485 108.800 -0.760 0.000 2.315 212 G HA2 0.051 4.011 3.960 0.000 0.000 0.294 212 G HA3 0.051 4.011 3.960 0.000 0.000 0.294 212 G C -1.561 173.123 174.900 -0.360 0.000 1.300 212 G CA -0.992 43.722 45.100 -0.643 0.000 0.843 212 G HN 0.612 nan 8.290 nan 0.000 0.527 213 K N 0.740 120.994 120.400 -0.243 0.000 2.379 213 K HA 0.200 4.520 4.320 0.000 0.000 0.284 213 K C -0.193 176.354 176.600 -0.090 0.000 1.044 213 K CA 0.081 56.290 56.287 -0.130 0.000 0.974 213 K CB 0.343 32.783 32.500 -0.101 0.000 0.962 213 K HN 0.441 nan 8.250 nan 0.000 0.474 214 E N 4.852 125.020 120.200 -0.055 0.000 2.129 214 E HA 0.114 4.464 4.350 0.000 0.000 0.283 214 E C -0.663 175.924 176.600 -0.022 0.000 1.080 214 E CA -0.126 56.255 56.400 -0.032 0.000 0.867 214 E CB 0.681 30.370 29.700 -0.018 0.000 1.056 214 E HN 0.383 nan 8.360 nan 0.000 0.404 215 L N 5.633 126.847 121.223 -0.014 0.000 2.346 215 L HA 0.428 4.768 4.340 0.000 0.000 0.274 215 L C -2.152 174.717 176.870 -0.002 0.000 1.007 215 L CA -2.440 52.397 54.840 -0.005 0.000 0.818 215 L CB 1.876 43.938 42.059 0.005 0.000 1.284 215 L HN 0.329 nan 8.230 nan 0.000 0.424 216 P HA 0.109 nan 4.420 nan 0.000 0.271 216 P C -1.003 176.292 177.300 -0.007 0.000 1.226 216 P CA -0.314 62.781 63.100 -0.008 0.000 0.765 216 P CB 0.683 32.377 31.700 -0.011 0.000 0.835 217 c N 1.081 119.674 118.600 -0.012 0.000 3.241 217 c HA 0.846 5.416 4.570 0.000 0.000 0.312 217 c C -0.135 173.931 174.090 -0.039 0.000 1.350 217 c CA -0.768 55.550 56.329 -0.018 0.000 1.415 217 c CB 1.519 44.027 42.510 -0.004 0.000 1.770 217 c HN 0.616 nan 8.230 nan 0.000 0.466 218 S N 0.896 116.558 115.700 -0.063 0.000 2.537 218 S HA 0.864 5.334 4.470 0.000 0.000 0.301 218 S C -0.588 173.918 174.600 -0.157 0.000 1.092 218 S CA -0.302 57.832 58.200 -0.110 0.000 1.048 218 S CB 1.704 64.825 63.200 -0.132 0.000 1.053 218 S HN 1.375 nan 8.310 nan 0.000 0.501 219 T N 0.528 114.960 114.554 -0.203 0.000 2.816 219 T HA 0.547 4.897 4.350 0.000 0.000 0.299 219 T C -2.084 172.440 174.700 -0.293 0.000 1.230 219 T CA -0.555 61.412 62.100 -0.221 0.000 1.007 219 T CB 0.735 69.563 68.868 -0.066 0.000 1.289 219 T HN 0.553 nan 8.240 nan 0.000 0.508 220 Y N 2.134 122.445 120.300 0.018 0.000 2.367 220 Y HA 0.435 4.985 4.550 0.000 0.000 0.342 220 Y C 0.761 176.694 175.900 0.054 0.000 0.979 220 Y CA -0.929 57.195 58.100 0.040 0.000 1.161 220 Y CB 0.579 39.061 38.460 0.036 0.000 1.155 220 Y HN 0.443 nan 8.280 nan 0.000 0.503 221 V N 1.715 121.745 119.914 0.194 0.000 2.694 221 V HA -0.042 4.078 4.120 0.000 0.000 0.306 221 V C 0.989 177.233 176.094 0.250 0.000 1.054 221 V CA -0.566 61.828 62.300 0.156 0.000 1.161 221 V CB 0.930 32.811 31.823 0.097 0.000 0.916 221 V HN 0.798 nan 8.190 nan 0.000 0.490 222 Q N 2.513 122.414 119.800 0.167 0.000 2.291 222 Q HA -0.047 4.293 4.340 0.000 0.000 0.206 222 Q C 1.399 177.570 176.000 0.284 0.000 0.976 222 Q CA 1.138 57.048 55.803 0.179 0.000 0.875 222 Q CB -0.372 28.409 28.738 0.072 0.000 0.927 222 Q HN 1.097 nan 8.270 nan 0.000 0.450 223 S N 0.133 115.948 115.700 0.191 0.000 2.552 223 S HA 0.023 4.493 4.470 0.000 0.000 0.289 223 S C 1.088 175.716 174.600 0.047 0.000 1.304 223 S CA -0.010 58.251 58.200 0.101 0.000 1.063 223 S CB 1.128 64.352 63.200 0.039 0.000 0.848 223 S HN 0.078 nan 8.310 nan 0.000 0.499 224 T N 2.779 117.331 114.554 -0.004 0.000 2.777 224 T HA 0.083 4.433 4.350 0.000 0.000 0.266 224 T C 1.174 175.786 174.700 -0.146 0.000 1.040 224 T CA 1.125 63.173 62.100 -0.087 0.000 1.141 224 T CB -0.743 68.113 68.868 -0.020 0.000 0.868 224 T HN 1.058 nan 8.240 nan 0.000 0.444 225 A N 1.159 123.923 122.820 -0.093 0.000 2.603 225 A HA 0.439 4.759 4.320 0.000 0.000 0.235 225 A C 0.411 177.916 177.584 -0.132 0.000 1.035 225 A CA 0.298 52.279 52.037 -0.092 0.000 0.755 225 A CB -0.181 18.777 19.000 -0.070 0.000 0.954 225 A HN 0.527 nan 8.150 nan 0.000 0.511 226 A N 2.845 125.595 122.820 -0.117 0.000 2.360 226 A HA 0.597 4.917 4.320 0.000 0.000 0.309 226 A C 0.789 178.230 177.584 -0.240 0.000 1.311 226 A CA 0.214 52.167 52.037 -0.139 0.000 0.805 226 A CB 0.331 19.301 19.000 -0.051 0.000 1.144 226 A HN 1.482 nan 8.150 nan 0.000 0.486 227 T N -2.175 112.149 114.554 -0.384 0.000 3.010 227 T HA 0.062 4.412 4.350 0.000 0.000 0.253 227 T C 1.378 175.637 174.700 -0.735 0.000 0.939 227 T CA 1.054 62.803 62.100 -0.584 0.000 0.910 227 T CB -0.150 68.559 68.868 -0.265 0.000 1.226 227 T HN 0.651 nan 8.240 nan 0.000 0.508 228 T N 0.177 114.489 114.554 -0.404 0.000 3.234 228 T HA 0.321 4.671 4.350 0.000 0.000 0.235 228 T C 0.698 175.384 174.700 -0.023 0.000 0.971 228 T CA -0.178 61.814 62.100 -0.180 0.000 1.292 228 T CB -0.390 68.424 68.868 -0.089 0.000 0.994 228 T HN 0.328 nan 8.240 nan 0.000 0.412 229 E N 2.119 122.312 120.200 -0.012 0.000 2.404 229 E HA 0.360 4.710 4.350 0.000 0.000 0.261 229 E C -0.112 176.562 176.600 0.123 0.000 1.074 229 E CA -0.066 56.356 56.400 0.037 0.000 0.917 229 E CB 0.465 30.148 29.700 -0.028 0.000 0.965 229 E HN 0.732 nan 8.360 nan 0.000 0.433 230 E N 1.327 121.576 120.200 0.081 0.000 2.433 230 E HA 0.596 4.946 4.350 0.000 0.000 0.278 230 E C -0.920 175.711 176.600 0.051 0.000 0.976 230 E CA -0.842 55.595 56.400 0.061 0.000 0.793 230 E CB 1.253 30.959 29.700 0.010 0.000 1.311 230 E HN 0.462 nan 8.360 nan 0.000 0.460 231 I N -2.386 118.218 120.570 0.057 0.000 2.828 231 I HA 0.561 4.731 4.170 0.000 0.000 0.302 231 I C -0.712 175.426 176.117 0.036 0.000 1.101 231 I CA -1.127 60.251 61.300 0.130 0.000 1.031 231 I CB 2.326 40.475 38.000 0.247 0.000 1.231 231 I HN 0.451 nan 8.210 nan 0.000 0.427 232 E N 3.253 123.468 120.200 0.025 0.000 2.283 232 E HA 0.505 4.855 4.350 0.000 0.000 0.278 232 E C -0.809 175.624 176.600 -0.278 0.000 1.027 232 E CA -0.663 55.647 56.400 -0.149 0.000 0.843 232 E CB 2.235 31.845 29.700 -0.149 0.000 1.062 232 E HN 0.565 nan 8.360 nan 0.000 0.401 233 V N 0.563 120.202 119.914 -0.458 0.000 2.962 233 V HA 0.737 4.857 4.120 0.000 0.000 0.313 233 V C -0.883 174.773 176.094 -0.729 0.000 1.099 233 V CA -0.859 61.042 62.300 -0.665 0.000 0.971 233 V CB 1.698 33.083 31.823 -0.730 0.000 1.028 233 V HN 0.903 nan 8.190 nan 0.000 0.430 234 H N 0.823 119.610 119.070 -0.471 0.000 2.981 234 H HA 0.685 5.241 4.556 0.000 0.000 0.327 234 H C -0.827 174.557 175.328 0.093 0.000 1.342 234 H CA -1.273 54.654 56.048 -0.202 0.000 1.123 234 H CB 1.025 30.707 29.762 -0.132 0.000 1.851 234 H HN 0.741 nan 8.280 nan 0.000 0.531 235 M N 2.040 121.930 119.600 0.484 0.000 2.249 235 M HA 0.179 4.659 4.480 0.000 0.000 0.340 235 M C -2.030 174.468 176.300 0.330 0.000 1.166 235 M CA -1.060 54.475 55.300 0.392 0.000 1.115 235 M CB 0.051 32.835 32.600 0.307 0.000 1.606 235 M HN 0.532 nan 8.290 nan 0.000 0.448 236 P HA -0.084 nan 4.420 nan 0.000 0.275 236 P C -2.315 175.055 177.300 0.117 0.000 1.262 236 P CA -0.196 62.987 63.100 0.138 0.000 0.834 236 P CB -0.110 31.647 31.700 0.094 0.000 1.098 237 P HA 0.251 nan 4.420 nan 0.000 0.188 237 P C -0.772 176.552 177.300 0.039 0.000 1.011 237 P CA 0.921 64.050 63.100 0.049 0.000 0.951 237 P CB 0.946 32.673 31.700 0.045 0.000 0.753 238 D N -1.194 119.232 120.400 0.043 0.000 2.633 238 D HA 0.186 4.826 4.640 0.000 0.000 0.198 238 D C -1.239 175.083 176.300 0.038 0.000 1.273 238 D CA 0.059 54.083 54.000 0.040 0.000 0.830 238 D CB 1.285 42.119 40.800 0.057 0.000 1.771 238 D HN -0.191 nan 8.370 nan 0.000 0.547 239 T N 3.393 117.958 114.554 0.018 0.000 2.801 239 T HA 0.453 4.803 4.350 0.000 0.000 0.306 239 T C -2.412 172.270 174.700 -0.030 0.000 1.020 239 T CA -1.312 60.790 62.100 0.003 0.000 0.948 239 T CB 1.504 70.379 68.868 0.012 0.000 0.962 239 T HN 0.050 nan 8.240 nan 0.000 0.465 240 P HA 0.315 nan 4.420 nan 0.000 0.271 240 P C -0.829 176.414 177.300 -0.095 0.000 1.216 240 P CA -0.067 62.969 63.100 -0.106 0.000 0.771 240 P CB 0.698 32.357 31.700 -0.068 0.000 0.864 241 D N 2.200 122.527 120.400 -0.120 0.000 2.478 241 D HA 0.154 4.794 4.640 0.000 0.000 0.240 241 D C 0.793 177.039 176.300 -0.090 0.000 1.364 241 D CA -0.501 53.451 54.000 -0.081 0.000 0.987 241 D CB 1.035 41.800 40.800 -0.058 0.000 1.328 241 D HN 0.064 nan 8.370 nan 0.000 0.584 242 R N 1.018 121.477 120.500 -0.069 0.000 2.236 242 R HA -0.006 4.334 4.340 0.000 0.000 0.208 242 R C 1.569 177.844 176.300 -0.043 0.000 1.036 242 R CA 1.262 57.328 56.100 -0.056 0.000 1.001 242 R CB 0.031 30.311 30.300 -0.034 0.000 0.896 242 R HN 0.533 nan 8.270 nan 0.000 0.464 243 T N -1.298 113.233 114.554 -0.038 0.000 3.035 243 T HA -0.003 4.347 4.350 0.000 0.000 0.268 243 T C 1.877 176.554 174.700 -0.038 0.000 1.109 243 T CA 0.544 62.625 62.100 -0.032 0.000 1.119 243 T CB -0.131 68.722 68.868 -0.025 0.000 0.900 243 T HN 0.123 nan 8.240 nan 0.000 0.503 244 L N 0.334 121.528 121.223 -0.049 0.000 2.201 244 L HA 0.197 4.537 4.340 0.000 0.000 0.212 244 L C 1.333 178.166 176.870 -0.062 0.000 1.105 244 L CA 0.638 55.446 54.840 -0.055 0.000 0.775 244 L CB -0.525 41.498 42.059 -0.061 0.000 0.913 244 L HN 0.464 nan 8.230 nan 0.000 0.440 245 M N -1.032 118.534 119.600 -0.058 0.000 2.404 245 M HA 0.573 5.053 4.480 0.000 0.000 0.338 245 M C -0.335 175.940 176.300 -0.042 0.000 1.150 245 M CA -0.399 54.867 55.300 -0.058 0.000 1.016 245 M CB 1.857 34.424 32.600 -0.055 0.000 1.672 245 M HN -0.093 nan 8.290 nan 0.000 0.448 246 S N 1.242 116.917 115.700 -0.042 0.000 2.618 246 S HA 0.493 4.963 4.470 0.000 0.000 0.277 246 S C -1.211 173.372 174.600 -0.029 0.000 1.138 246 S CA -1.013 57.169 58.200 -0.031 0.000 0.844 246 S CB 2.085 65.267 63.200 -0.030 0.000 1.127 246 S HN 0.790 nan 8.310 nan 0.000 0.474 247 Q N 1.126 120.913 119.800 -0.021 0.000 2.322 247 Q HA 0.364 4.704 4.340 0.000 0.000 0.256 247 Q C -0.760 175.229 176.000 -0.018 0.000 0.960 247 Q CA -0.114 55.678 55.803 -0.018 0.000 0.934 247 Q CB 0.904 29.635 28.738 -0.012 0.000 1.200 247 Q HN 0.684 nan 8.270 nan 0.000 0.435 248 Q N 1.217 121.005 119.800 -0.020 0.000 2.616 248 Q HA 0.415 4.755 4.340 0.000 0.000 0.250 248 Q C -0.713 175.278 176.000 -0.015 0.000 0.991 248 Q CA -0.398 55.394 55.803 -0.018 0.000 0.707 248 Q CB 1.397 30.122 28.738 -0.022 0.000 1.247 248 Q HN 0.408 nan 8.270 nan 0.000 0.491 249 S N 1.733 117.427 115.700 -0.011 0.000 2.483 249 S HA 0.173 4.643 4.470 0.000 0.000 0.221 249 S C 1.112 175.707 174.600 -0.008 0.000 1.030 249 S CA 0.578 58.772 58.200 -0.010 0.000 0.925 249 S CB 0.561 63.757 63.200 -0.008 0.000 0.795 249 S HN 0.793 nan 8.310 nan 0.000 0.511 250 G N 1.488 110.283 108.800 -0.007 0.000 4.110 250 G HA2 0.294 4.254 3.960 0.000 0.000 0.292 250 G HA3 0.294 4.254 3.960 0.000 0.000 0.292 250 G C -0.248 174.649 174.900 -0.005 0.000 1.020 250 G CA -0.379 44.718 45.100 -0.005 0.000 0.808 250 G HN 0.159 nan 8.290 nan 0.000 0.474 251 N N -0.419 118.276 118.700 -0.009 0.000 2.653 251 N HA 0.571 5.311 4.740 0.000 0.000 0.294 251 N C -0.820 174.679 175.510 -0.018 0.000 1.305 251 N CA -0.525 52.519 53.050 -0.011 0.000 0.827 251 N CB 1.833 40.313 38.487 -0.012 0.000 1.415 251 N HN -0.166 nan 8.380 nan 0.000 0.546 252 V N 0.728 120.628 119.914 -0.024 0.000 2.394 252 V HA 0.345 4.465 4.120 0.000 0.000 0.282 252 V C 0.060 176.116 176.094 -0.064 0.000 1.031 252 V CA -0.573 61.704 62.300 -0.039 0.000 0.881 252 V CB 0.889 32.692 31.823 -0.033 0.000 0.982 252 V HN 0.553 nan 8.190 nan 0.000 0.451 253 K N 5.345 125.703 120.400 -0.069 0.000 2.307 253 K HA 0.630 4.950 4.320 0.000 0.000 0.263 253 K C -1.150 175.386 176.600 -0.107 0.000 0.973 253 K CA -0.259 55.978 56.287 -0.083 0.000 0.846 253 K CB 1.036 33.502 32.500 -0.058 0.000 1.100 253 K HN 0.618 nan 8.250 nan 0.000 0.438 254 I N 3.847 124.323 120.570 -0.156 0.000 2.330 254 I HA 0.173 4.343 4.170 0.000 0.000 0.286 254 I C -0.103 175.935 176.117 -0.131 0.000 1.025 254 I CA -0.616 60.578 61.300 -0.177 0.000 1.197 254 I CB 1.776 39.581 38.000 -0.325 0.000 1.358 254 I HN 0.605 nan 8.210 nan 0.000 0.467 255 T N 5.295 119.796 114.554 -0.088 0.000 2.762 255 T HA 0.208 4.558 4.350 0.000 0.000 0.303 255 T C 1.062 175.730 174.700 -0.054 0.000 0.977 255 T CA -0.380 61.681 62.100 -0.063 0.000 0.961 255 T CB 0.955 69.794 68.868 -0.049 0.000 0.944 255 T HN 0.352 nan 8.240 nan 0.000 0.481 256 V N 4.733 124.619 119.914 -0.048 0.000 2.392 256 V HA -0.118 4.002 4.120 0.000 0.000 0.249 256 V C 1.183 177.260 176.094 -0.029 0.000 1.059 256 V CA 1.675 63.954 62.300 -0.034 0.000 1.051 256 V CB -0.890 30.920 31.823 -0.022 0.000 0.658 256 V HN 1.074 nan 8.190 nan 0.000 0.455 257 N N -0.162 118.522 118.700 -0.026 0.000 2.725 257 N HA -0.200 4.540 4.740 0.000 0.000 0.251 257 N C 0.822 176.321 175.510 -0.018 0.000 1.031 257 N CA 1.180 54.217 53.050 -0.022 0.000 0.720 257 N CB -1.562 36.911 38.487 -0.023 0.000 0.930 257 N HN 0.910 nan 8.380 nan 0.000 0.543 258 G N -0.691 108.100 108.800 -0.015 0.000 2.198 258 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 258 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 258 G C 0.008 174.900 174.900 -0.014 0.000 1.025 258 G CA 1.050 46.143 45.100 -0.011 0.000 0.769 258 G HN 0.626 nan 8.290 nan 0.000 0.507 259 Q N -1.121 118.666 119.800 -0.021 0.000 2.495 259 Q HA 0.678 5.018 4.340 0.000 0.000 0.283 259 Q C -0.512 175.457 176.000 -0.052 0.000 1.097 259 Q CA -0.714 55.067 55.803 -0.037 0.000 0.836 259 Q CB 1.521 30.236 28.738 -0.039 0.000 1.426 259 Q HN 0.167 nan 8.270 nan 0.000 0.459 260 T N 1.014 115.502 114.554 -0.110 0.000 2.743 260 T HA 0.433 4.783 4.350 0.000 0.000 0.292 260 T C -0.753 173.882 174.700 -0.109 0.000 0.972 260 T CA -0.430 61.573 62.100 -0.161 0.000 0.967 260 T CB 0.516 69.104 68.868 -0.467 0.000 0.926 260 T HN 0.184 nan 8.240 nan 0.000 0.459 261 V N 4.254 124.151 119.914 -0.027 0.000 2.448 261 V HA 0.469 4.589 4.120 0.000 0.000 0.295 261 V C 0.283 176.429 176.094 0.086 0.000 1.025 261 V CA -1.002 61.310 62.300 0.020 0.000 0.859 261 V CB 1.737 33.577 31.823 0.028 0.000 0.988 261 V HN 0.707 nan 8.190 nan 0.000 0.431 262 R N 4.264 124.800 120.500 0.060 0.000 2.202 262 R HA 0.477 4.817 4.340 0.000 0.000 0.334 262 R C -1.322 175.058 176.300 0.133 0.000 1.036 262 R CA -0.402 55.733 56.100 0.058 0.000 0.878 262 R CB 0.716 31.034 30.300 0.030 0.000 1.067 262 R HN 0.783 nan 8.270 nan 0.000 0.457 263 Y N 0.978 121.295 120.300 0.028 0.000 2.485 263 Y HA 0.605 5.155 4.550 0.000 0.000 0.345 263 Y C -1.333 174.605 175.900 0.062 0.000 0.998 263 Y CA -1.182 56.943 58.100 0.041 0.000 1.059 263 Y CB 1.638 40.104 38.460 0.010 0.000 1.234 263 Y HN 0.295 nan 8.280 nan 0.000 0.461 264 K N 3.830 124.354 120.400 0.205 0.000 2.565 264 K HA 0.630 4.950 4.320 0.000 0.000 0.249 264 K C -1.894 174.807 176.600 0.168 0.000 0.958 264 K CA -0.511 55.842 56.287 0.111 0.000 0.806 264 K CB 1.920 34.456 32.500 0.061 0.000 1.194 264 K HN 0.863 nan 8.250 nan 0.000 0.434 265 c N 1.589 120.275 118.600 0.143 0.000 2.507 265 c HA 0.295 4.865 4.570 0.000 0.000 0.319 265 c C 0.820 174.952 174.090 0.071 0.000 1.208 265 c CA -0.881 55.519 56.329 0.119 0.000 1.619 265 c CB 0.896 43.489 42.510 0.138 0.000 2.230 265 c HN 0.832 nan 8.230 nan 0.000 0.492 266 N N 1.015 119.748 118.700 0.055 0.000 2.878 266 N HA 0.256 4.996 4.740 0.000 0.000 0.282 266 N C -0.811 174.718 175.510 0.032 0.000 1.284 266 N CA 0.214 53.285 53.050 0.036 0.000 1.053 266 N CB -0.258 38.247 38.487 0.029 0.000 1.382 266 N HN 0.673 nan 8.380 nan 0.000 0.529 267 c N -1.581 117.041 118.600 0.038 0.000 3.080 267 c HA 0.790 5.360 4.570 0.000 0.000 0.307 267 c C 1.099 175.208 174.090 0.033 0.000 1.311 267 c CA -1.123 55.226 56.329 0.033 0.000 1.533 267 c CB 1.096 43.628 42.510 0.036 0.000 1.970 267 c HN 0.442 nan 8.230 nan 0.000 0.467 268 G N -0.072 108.744 108.800 0.026 0.000 2.621 268 G HA2 0.502 4.462 3.960 0.000 0.000 0.271 268 G HA3 0.502 4.462 3.960 0.000 0.000 0.271 268 G C 0.837 175.755 174.900 0.030 0.000 1.236 268 G CA 0.790 45.904 45.100 0.023 0.000 0.958 268 G HN 1.990 nan 8.290 nan 0.000 0.512 269 G N -0.741 108.075 108.800 0.025 0.000 3.031 269 G HA2 -0.192 3.768 3.960 0.000 0.000 0.289 269 G HA3 -0.192 3.768 3.960 0.000 0.000 0.289 269 G C 0.403 175.325 174.900 0.036 0.000 1.393 269 G CA 0.617 45.735 45.100 0.029 0.000 1.010 269 G HN 1.618 nan 8.290 nan 0.000 0.579 270 S N 2.406 118.142 115.700 0.060 0.000 2.498 270 S HA 0.624 5.094 4.470 0.000 0.000 0.317 270 S C 0.472 175.146 174.600 0.124 0.000 1.090 270 S CA 0.034 58.282 58.200 0.080 0.000 1.089 270 S CB 1.167 64.432 63.200 0.109 0.000 0.997 270 S HN 0.989 nan 8.310 nan 0.000 0.470 271 N N 1.241 119.970 118.700 0.048 0.000 2.217 271 N HA 0.133 4.873 4.740 0.000 0.000 0.239 271 N C -0.409 174.978 175.510 -0.204 0.000 1.330 271 N CA -0.235 52.827 53.050 0.020 0.000 0.838 271 N CB 0.648 39.160 38.487 0.041 0.000 1.287 271 N HN 0.420 nan 8.380 nan 0.000 0.498 272 E N 0.775 120.794 120.200 -0.302 0.000 2.390 272 E HA 0.724 5.074 4.350 0.000 0.000 0.249 272 E C 0.089 176.326 176.600 -0.604 0.000 0.981 272 E CA 0.463 56.650 56.400 -0.355 0.000 0.860 272 E CB 1.373 30.972 29.700 -0.169 0.000 1.278 272 E HN 0.313 nan 8.360 nan 0.000 0.416 273 G N -0.107 108.474 108.800 -0.364 0.000 2.712 273 G HA2 0.008 3.968 3.960 0.000 0.000 0.686 273 G HA3 0.008 3.968 3.960 0.000 0.000 0.686 273 G C -1.104 173.646 174.900 -0.249 0.000 1.321 273 G CA -0.575 44.369 45.100 -0.260 0.000 0.813 273 G HN 1.276 nan 8.290 nan 0.000 0.599 274 L N -0.560 120.633 121.223 -0.049 0.000 3.425 274 L HA 0.068 4.408 4.340 0.000 0.000 0.686 274 L C 0.585 177.491 176.870 0.059 0.000 1.147 274 L CA 2.238 57.085 54.840 0.012 0.000 1.187 274 L CB -1.016 41.054 42.059 0.018 0.000 1.670 274 L HN 1.917 nan 8.230 nan 0.000 0.874 275 T N 0.377 114.992 114.554 0.102 0.000 2.912 275 T HA 0.723 5.073 4.350 0.000 0.000 0.299 275 T C 0.817 175.557 174.700 0.067 0.000 1.052 275 T CA 0.236 62.406 62.100 0.116 0.000 0.996 275 T CB 1.323 70.317 68.868 0.209 0.000 1.070 275 T HN 0.351 nan 8.240 nan 0.000 0.465 276 T N 1.254 115.841 114.554 0.055 0.000 3.054 276 T HA 0.268 4.618 4.350 0.000 0.000 0.255 276 T C 0.720 175.434 174.700 0.023 0.000 1.035 276 T CA -0.083 62.038 62.100 0.035 0.000 0.941 276 T CB -0.084 68.812 68.868 0.048 0.000 1.026 276 T HN 0.799 nan 8.240 nan 0.000 0.533 277 T N -0.691 113.878 114.554 0.026 0.000 2.916 277 T HA 0.577 4.927 4.350 0.000 0.000 0.292 277 T C -1.386 173.311 174.700 -0.004 0.000 1.064 277 T CA -0.946 61.160 62.100 0.011 0.000 1.011 277 T CB 1.583 70.460 68.868 0.016 0.000 1.152 277 T HN -0.217 nan 8.240 nan 0.000 0.510 278 D N 1.596 121.982 120.400 -0.023 0.000 2.424 278 D HA 0.359 4.999 4.640 0.000 0.000 0.244 278 D C -0.064 176.196 176.300 -0.066 0.000 1.134 278 D CA 0.211 54.180 54.000 -0.052 0.000 0.881 278 D CB 0.555 41.328 40.800 -0.046 0.000 1.191 278 D HN 0.294 nan 8.370 nan 0.000 0.445 279 K N 0.867 121.186 120.400 -0.134 0.000 2.371 279 K HA 0.593 4.913 4.320 0.000 0.000 0.251 279 K C -1.201 175.291 176.600 -0.180 0.000 0.934 279 K CA -0.952 55.237 56.287 -0.164 0.000 0.798 279 K CB 2.902 35.234 32.500 -0.281 0.000 1.204 279 K HN 0.181 nan 8.250 nan 0.000 0.427 280 V N 4.078 123.925 119.914 -0.112 0.000 2.540 280 V HA 0.478 4.598 4.120 0.000 0.000 0.302 280 V C -1.177 174.883 176.094 -0.057 0.000 1.035 280 V CA -0.888 61.361 62.300 -0.085 0.000 0.873 280 V CB 1.478 33.270 31.823 -0.052 0.000 0.992 280 V HN 0.518 nan 8.190 nan 0.000 0.428 281 I N 5.676 126.216 120.570 -0.050 0.000 2.405 281 I HA 0.427 4.597 4.170 0.000 0.000 0.280 281 I C 0.007 176.121 176.117 -0.006 0.000 1.027 281 I CA -0.577 60.716 61.300 -0.011 0.000 1.161 281 I CB 0.736 38.741 38.000 0.008 0.000 1.300 281 I HN 0.573 nan 8.210 nan 0.000 0.463 282 N N 5.372 124.073 118.700 0.001 0.000 2.518 282 N HA 0.138 4.878 4.740 0.000 0.000 0.266 282 N C 0.407 175.920 175.510 0.006 0.000 1.196 282 N CA 0.199 53.249 53.050 0.001 0.000 0.947 282 N CB 0.169 38.657 38.487 0.002 0.000 1.098 282 N HN 0.333 nan 8.380 nan 0.000 0.450 283 N N -0.373 118.329 118.700 0.003 0.000 2.725 283 N HA -0.201 4.539 4.740 0.000 0.000 0.251 283 N C -1.519 173.997 175.510 0.009 0.000 1.031 283 N CA 0.440 53.493 53.050 0.005 0.000 0.720 283 N CB -1.221 37.270 38.487 0.006 0.000 0.930 283 N HN 0.449 nan 8.380 nan 0.000 0.543 284 c N 0.034 118.639 118.600 0.008 0.000 2.712 284 c HA 0.580 5.150 4.570 0.000 0.000 0.308 284 c C 0.154 174.249 174.090 0.009 0.000 1.201 284 c CA -1.051 55.285 56.329 0.013 0.000 1.554 284 c CB 1.627 44.149 42.510 0.019 0.000 2.117 284 c HN 0.376 nan 8.230 nan 0.000 0.480 285 K N 2.574 122.982 120.400 0.013 0.000 2.110 285 K HA 0.399 4.719 4.320 0.000 0.000 0.263 285 K C 0.659 177.267 176.600 0.012 0.000 0.975 285 K CA -0.377 55.917 56.287 0.010 0.000 0.895 285 K CB 1.671 34.178 32.500 0.012 0.000 1.060 285 K HN 0.571 nan 8.250 nan 0.000 0.448 286 V N 3.519 123.437 119.914 0.007 0.000 2.594 286 V HA -0.211 3.909 4.120 0.000 0.000 0.253 286 V C 1.047 177.151 176.094 0.017 0.000 1.069 286 V CA 2.076 64.380 62.300 0.006 0.000 1.082 286 V CB -0.263 31.559 31.823 -0.003 0.000 0.680 286 V HN 0.830 nan 8.190 nan 0.000 0.469 287 D N -1.077 119.335 120.400 0.020 0.000 2.224 287 D HA -0.149 4.491 4.640 0.000 0.000 0.205 287 D C 1.934 178.257 176.300 0.037 0.000 0.965 287 D CA 0.905 54.921 54.000 0.027 0.000 0.852 287 D CB 0.048 40.861 40.800 0.022 0.000 0.947 287 D HN 0.575 nan 8.370 nan 0.000 0.494 288 Q N -0.242 119.580 119.800 0.036 0.000 2.472 288 Q HA 0.019 4.359 4.340 0.000 0.000 0.208 288 Q C 0.389 176.427 176.000 0.063 0.000 0.958 288 Q CA 0.221 56.049 55.803 0.043 0.000 0.932 288 Q CB 0.533 29.292 28.738 0.034 0.000 1.007 288 Q HN 0.207 nan 8.270 nan 0.000 0.508 289 c N 0.171 118.813 118.600 0.071 0.000 2.399 289 c HA 0.446 5.016 4.570 0.000 0.000 0.348 289 c C -0.087 174.087 174.090 0.140 0.000 1.183 289 c CA -0.861 55.529 56.329 0.102 0.000 2.023 289 c CB 1.246 43.800 42.510 0.074 0.000 2.361 289 c HN 0.359 nan 8.230 nan 0.000 0.521 290 H N 0.709 119.815 119.070 0.059 0.000 2.689 290 H HA 0.642 5.198 4.556 0.000 0.000 0.346 290 H C -1.104 174.268 175.328 0.073 0.000 1.037 290 H CA -0.026 56.052 56.048 0.049 0.000 1.234 290 H CB 1.656 31.440 29.762 0.037 0.000 1.572 290 H HN 0.861 nan 8.280 nan 0.000 0.524 291 A N 3.471 126.064 122.820 -0.378 0.000 2.365 291 A HA 0.816 5.136 4.320 0.000 0.000 0.318 291 A C -1.231 176.155 177.584 -0.331 0.000 1.091 291 A CA -0.098 51.808 52.037 -0.218 0.000 0.763 291 A CB 1.341 20.276 19.000 -0.109 0.000 1.248 291 A HN 0.801 nan 8.150 nan 0.000 0.442 292 A N 1.448 124.182 122.820 -0.144 0.000 2.488 292 A HA 0.621 4.941 4.320 0.000 0.000 0.298 292 A C -0.968 176.595 177.584 -0.034 0.000 1.044 292 A CA -0.414 51.569 52.037 -0.090 0.000 0.693 292 A CB 1.158 20.145 19.000 -0.022 0.000 1.272 292 A HN 1.231 nan 8.150 nan 0.000 0.402 293 V N 2.948 122.841 119.914 -0.036 0.000 2.455 293 V HA 0.219 4.339 4.120 0.000 0.000 0.273 293 V C 1.236 177.310 176.094 -0.033 0.000 1.045 293 V CA 0.618 62.897 62.300 -0.035 0.000 0.976 293 V CB 0.657 32.461 31.823 -0.032 0.000 0.993 293 V HN 1.078 nan 8.190 nan 0.000 0.475 294 T N 4.123 118.636 114.554 -0.068 0.000 2.739 294 T HA 0.057 4.407 4.350 0.000 0.000 0.246 294 T C 1.017 175.672 174.700 -0.075 0.000 1.058 294 T CA 1.717 63.765 62.100 -0.085 0.000 1.184 294 T CB -0.055 68.706 68.868 -0.179 0.000 0.887 294 T HN 0.906 nan 8.240 nan 0.000 0.408 295 N N -2.265 116.298 118.700 -0.228 0.000 2.456 295 N HA -0.128 4.612 4.740 0.000 0.000 0.238 295 N C 0.431 175.926 175.510 -0.024 0.000 1.656 295 N CA 0.414 53.414 53.050 -0.084 0.000 3.296 295 N CB -0.528 37.962 38.487 0.006 0.000 1.509 295 N HN 0.579 nan 8.380 nan 0.000 1.132 296 H N -0.365 118.724 119.070 0.031 0.000 4.791 296 H HA -0.252 4.303 4.556 0.000 0.000 0.127 296 H C 0.304 175.626 175.328 -0.012 0.000 0.702 296 H CA 1.844 57.903 56.048 0.019 0.000 1.218 296 H CB -0.772 28.996 29.762 0.010 0.000 0.807 296 H HN 0.307 nan 8.280 nan 0.000 0.487 297 K N 0.762 121.217 120.400 0.091 0.000 2.356 297 K HA 0.114 4.434 4.320 0.000 0.000 0.195 297 K C 0.618 177.204 176.600 -0.025 0.000 1.037 297 K CA 0.447 56.740 56.287 0.010 0.000 1.014 297 K CB 0.475 32.978 32.500 0.005 0.000 0.815 297 K HN 0.096 nan 8.250 nan 0.000 0.507 298 K N -0.260 120.158 120.400 0.031 0.000 2.295 298 K HA 0.264 4.584 4.320 0.000 0.000 0.239 298 K C -0.893 175.811 176.600 0.175 0.000 0.991 298 K CA -0.639 55.684 56.287 0.061 0.000 0.845 298 K CB 1.369 33.923 32.500 0.091 0.000 1.197 298 K HN -0.164 nan 8.250 nan 0.000 0.441 299 W N 1.079 122.404 121.300 0.043 0.000 2.639 299 W HA 0.446 5.106 4.660 0.000 0.000 0.347 299 W C -0.212 176.319 176.519 0.019 0.000 1.067 299 W CA -0.488 56.873 57.345 0.027 0.000 1.218 299 W CB 1.549 31.018 29.460 0.014 0.000 1.393 299 W HN 0.465 nan 8.180 nan 0.000 0.557 300 Q N 1.592 121.461 119.800 0.116 0.000 2.377 300 Q HA 0.175 4.515 4.340 0.000 0.000 0.279 300 Q C -1.264 174.547 176.000 -0.314 0.000 1.049 300 Q CA -0.946 54.813 55.803 -0.073 0.000 0.825 300 Q CB 2.474 31.108 28.738 -0.172 0.000 1.401 300 Q HN 0.361 nan 8.270 nan 0.000 0.404 301 Y N 2.756 122.829 120.300 -0.379 0.000 2.712 301 Y HA -0.017 4.533 4.550 0.000 0.000 0.333 301 Y C 0.220 175.775 175.900 -0.575 0.000 1.225 301 Y CA 0.456 58.308 58.100 -0.413 0.000 1.499 301 Y CB 0.493 38.764 38.460 -0.316 0.000 1.288 301 Y HN 0.657 nan 8.280 nan 0.000 0.575 302 N N 4.494 122.449 118.700 -1.241 0.000 2.814 302 N HA -0.073 4.667 4.740 0.000 0.000 0.304 302 N C -0.957 173.897 175.510 -1.093 0.000 1.211 302 N CA 0.341 52.758 53.050 -1.056 0.000 1.158 302 N CB -0.482 37.648 38.487 -0.594 0.000 1.458 302 N HN 0.543 nan 8.380 nan 0.000 0.519 303 S N 2.470 117.704 115.700 -0.777 0.000 2.499 303 S HA 0.336 4.806 4.470 0.000 0.000 0.275 303 S C -1.376 173.158 174.600 -0.110 0.000 1.257 303 S CA -1.389 56.610 58.200 -0.334 0.000 1.050 303 S CB 0.901 64.059 63.200 -0.071 0.000 0.937 303 S HN 0.394 nan 8.310 nan 0.000 0.490 304 P HA 0.071 nan 4.420 nan 0.000 0.237 304 P C 0.681 178.026 177.300 0.075 0.000 1.178 304 P CA 0.509 63.626 63.100 0.028 0.000 0.766 304 P CB 0.012 31.741 31.700 0.048 0.000 0.876 305 L N -1.389 119.907 121.223 0.121 0.000 2.592 305 L HA 0.162 4.502 4.340 0.000 0.000 0.227 305 L C 0.525 177.494 176.870 0.165 0.000 1.127 305 L CA 0.053 55.001 54.840 0.180 0.000 0.884 305 L CB 0.175 42.385 42.059 0.252 0.000 1.065 305 L HN -0.265 nan 8.230 nan 0.000 0.457 306 V N 0.250 120.223 119.914 0.098 0.000 2.656 306 V HA 0.415 4.535 4.120 0.000 0.000 0.307 306 V C -2.146 173.974 176.094 0.043 0.000 1.051 306 V CA -1.626 60.717 62.300 0.072 0.000 0.893 306 V CB 1.889 33.711 31.823 -0.002 0.000 0.999 306 V HN -0.059 nan 8.190 nan 0.000 0.426 307 P HA 0.261 nan 4.420 nan 0.000 0.274 307 P C -0.483 176.815 177.300 -0.003 0.000 1.237 307 P CA -0.547 62.563 63.100 0.016 0.000 0.793 307 P CB 1.069 32.779 31.700 0.017 0.000 0.977 308 R N 1.601 122.072 120.500 -0.049 0.000 2.641 308 R HA 0.114 4.454 4.340 0.000 0.000 0.269 308 R C 0.600 176.835 176.300 -0.108 0.000 1.074 308 R CA -0.476 55.538 56.100 -0.142 0.000 1.133 308 R CB 0.201 30.407 30.300 -0.157 0.000 1.029 308 R HN 0.459 nan 8.270 nan 0.000 0.488 309 N N 1.680 120.290 118.700 -0.149 0.000 2.420 309 N HA -0.001 4.739 4.740 0.000 0.000 0.262 309 N C 0.306 175.786 175.510 -0.049 0.000 1.144 309 N CA 0.286 53.305 53.050 -0.052 0.000 0.952 309 N CB 1.497 39.981 38.487 -0.004 0.000 1.081 309 N HN 0.662 nan 8.380 nan 0.000 0.480 310 A N 4.007 126.814 122.820 -0.022 0.000 1.933 310 A HA -0.159 4.161 4.320 0.000 0.000 0.218 310 A C 1.937 179.511 177.584 -0.017 0.000 1.175 310 A CA 1.395 53.417 52.037 -0.025 0.000 0.628 310 A CB -0.415 18.573 19.000 -0.021 0.000 0.814 310 A HN 0.855 nan 8.150 nan 0.000 0.444 311 E N -0.178 120.027 120.200 0.008 0.000 2.017 311 E HA -0.121 4.229 4.350 0.000 0.000 0.193 311 E C 0.484 177.074 176.600 -0.016 0.000 0.997 311 E CA 1.008 57.415 56.400 0.011 0.000 0.804 311 E CB -0.395 29.342 29.700 0.061 0.000 0.757 311 E HN 0.663 nan 8.360 nan 0.000 0.448 312 L N -1.136 120.070 121.223 -0.027 0.000 2.418 312 L HA 0.451 4.791 4.340 0.000 0.000 0.265 312 L C 0.950 177.787 176.870 -0.055 0.000 1.143 312 L CA -0.188 54.621 54.840 -0.051 0.000 0.809 312 L CB 0.737 42.755 42.059 -0.067 0.000 1.124 312 L HN -0.018 nan 8.230 nan 0.000 0.456 313 G N -0.033 108.737 108.800 -0.050 0.000 2.913 313 G HA2 -0.038 3.922 3.960 0.000 0.000 0.145 313 G HA3 -0.038 3.922 3.960 0.000 0.000 0.145 313 G C -0.068 174.792 174.900 -0.066 0.000 1.801 313 G CA 0.120 45.189 45.100 -0.051 0.000 1.033 313 G HN 0.766 nan 8.290 nan 0.000 0.495 314 D N 0.760 121.128 120.400 -0.054 0.000 3.060 314 D HA 0.148 4.788 4.640 0.000 0.000 0.245 314 D C 0.264 176.538 176.300 -0.044 0.000 1.274 314 D CA -0.180 53.785 54.000 -0.058 0.000 0.864 314 D CB -0.274 40.500 40.800 -0.044 0.000 1.073 314 D HN 0.120 nan 8.370 nan 0.000 0.473 315 R N 1.134 121.609 120.500 -0.042 0.000 2.351 315 R HA 0.237 4.577 4.340 0.000 0.000 0.318 315 R C 0.267 176.575 176.300 0.013 0.000 1.055 315 R CA 0.291 56.389 56.100 -0.003 0.000 0.968 315 R CB 0.975 31.283 30.300 0.013 0.000 0.974 315 R HN -0.062 nan 8.270 nan 0.000 0.439 316 K N 0.813 121.221 120.400 0.014 0.000 2.385 316 K HA 0.559 4.879 4.320 0.000 0.000 0.248 316 K C -0.293 176.268 176.600 -0.065 0.000 0.955 316 K CA -0.795 55.475 56.287 -0.027 0.000 0.816 316 K CB 2.517 34.988 32.500 -0.048 0.000 1.250 316 K HN 0.652 nan 8.250 nan 0.000 0.434 317 G N 0.915 109.550 108.800 -0.276 0.000 2.630 317 G HA2 0.647 4.607 3.960 0.000 0.000 0.296 317 G HA3 0.647 4.607 3.960 0.000 0.000 0.296 317 G C -1.596 172.997 174.900 -0.511 0.000 1.285 317 G CA -0.746 44.062 45.100 -0.486 0.000 0.958 317 G HN 0.561 nan 8.290 nan 0.000 0.479 318 K N -0.851 119.299 120.400 -0.417 0.000 2.498 318 K HA 0.714 5.034 4.320 0.000 0.000 0.254 318 K C -1.143 175.307 176.600 -0.250 0.000 0.933 318 K CA -0.885 55.225 56.287 -0.294 0.000 0.806 318 K CB 2.397 34.786 32.500 -0.184 0.000 1.301 318 K HN 0.736 nan 8.250 nan 0.000 0.432 319 I N -1.839 118.611 120.570 -0.199 0.000 2.730 319 I HA 0.462 4.632 4.170 0.000 0.000 0.298 319 I C -0.625 175.430 176.117 -0.103 0.000 1.089 319 I CA -1.091 60.127 61.300 -0.136 0.000 1.041 319 I CB 1.859 39.818 38.000 -0.068 0.000 1.235 319 I HN 0.560 nan 8.210 nan 0.000 0.423 320 H N 4.996 124.047 119.070 -0.032 0.000 2.707 320 H HA 0.523 5.079 4.556 0.000 0.000 0.359 320 H C -0.293 174.996 175.328 -0.065 0.000 1.113 320 H CA 0.139 56.159 56.048 -0.047 0.000 1.422 320 H CB 1.520 31.256 29.762 -0.044 0.000 1.443 320 H HN 0.704 nan 8.280 nan 0.000 0.591 321 I N 0.931 121.521 120.570 0.034 0.000 2.603 321 I HA 0.540 4.710 4.170 0.000 0.000 0.300 321 I C -2.659 173.300 176.117 -0.263 0.000 1.017 321 I CA -2.453 58.765 61.300 -0.137 0.000 1.098 321 I CB 2.468 40.272 38.000 -0.327 0.000 1.279 321 I HN 0.270 nan 8.210 nan 0.000 0.437 322 P HA 0.309 nan 4.420 nan 0.000 0.277 322 P C -0.741 176.214 177.300 -0.576 0.000 1.271 322 P CA -0.000 62.735 63.100 -0.608 0.000 0.795 322 P CB 0.210 31.309 31.700 -1.002 0.000 1.101 323 F N -4.368 115.539 119.950 -0.071 0.000 2.905 323 F HA -0.143 4.384 4.527 0.000 0.000 0.291 323 F C -2.131 173.680 175.800 0.019 0.000 1.002 323 F CA -0.514 57.473 58.000 -0.022 0.000 0.978 323 F CB -3.183 35.805 39.000 -0.021 0.000 1.036 323 F HN 0.210 nan 8.300 nan 0.000 0.820 324 P HA 0.335 nan 4.420 nan 0.000 0.276 324 P C 0.052 177.461 177.300 0.182 0.000 1.244 324 P CA -0.585 62.587 63.100 0.121 0.000 0.801 324 P CB 1.099 32.809 31.700 0.016 0.000 1.006 325 L N 1.412 122.727 121.223 0.153 0.000 2.380 325 L HA 0.522 4.862 4.340 0.000 0.000 0.273 325 L C -0.215 176.623 176.870 -0.053 0.000 1.138 325 L CA 0.352 55.156 54.840 -0.061 0.000 0.832 325 L CB -0.480 41.501 42.059 -0.130 0.000 1.124 325 L HN 0.532 nan 8.230 nan 0.000 0.454 326 A N 4.174 126.942 122.820 -0.086 0.000 2.572 326 A HA 0.533 4.853 4.320 0.000 0.000 0.295 326 A C -1.123 176.424 177.584 -0.062 0.000 1.072 326 A CA -0.907 51.099 52.037 -0.052 0.000 0.691 326 A CB 0.981 19.966 19.000 -0.025 0.000 1.291 326 A HN 0.663 nan 8.150 nan 0.000 0.404 327 N N 0.795 119.469 118.700 -0.043 0.000 2.442 327 N HA 0.405 5.145 4.740 0.000 0.000 0.265 327 N C 0.150 175.644 175.510 -0.028 0.000 1.138 327 N CA 0.393 53.421 53.050 -0.037 0.000 0.956 327 N CB 1.349 39.820 38.487 -0.027 0.000 1.067 327 N HN 0.801 nan 8.380 nan 0.000 0.474 328 V N -0.469 119.428 119.914 -0.028 0.000 3.119 328 V HA 0.661 4.781 4.120 0.000 0.000 0.309 328 V C 0.087 176.173 176.094 -0.012 0.000 1.304 328 V CA -0.782 61.508 62.300 -0.017 0.000 1.057 328 V CB 1.592 33.406 31.823 -0.016 0.000 1.150 328 V HN 0.466 nan 8.190 nan 0.000 0.474 329 T N -0.332 114.218 114.554 -0.006 0.000 2.841 329 T HA 0.583 4.933 4.350 0.000 0.000 0.283 329 T C -0.979 173.724 174.700 0.005 0.000 1.000 329 T CA -0.197 61.901 62.100 -0.002 0.000 0.977 329 T CB 0.656 69.522 68.868 -0.004 0.000 0.979 329 T HN 0.980 nan 8.240 nan 0.000 0.446 330 c N 5.825 124.432 118.600 0.012 0.000 2.322 330 c HA 0.609 5.179 4.570 0.000 0.000 0.324 330 c C 0.271 174.371 174.090 0.017 0.000 1.284 330 c CA -1.082 55.266 56.329 0.032 0.000 1.606 330 c CB 0.294 42.839 42.510 0.058 0.000 2.251 330 c HN 0.777 nan 8.230 nan 0.000 0.502 331 R N 2.497 122.998 120.500 0.002 0.000 2.267 331 R HA 0.483 4.823 4.340 0.000 0.000 0.319 331 R C -0.263 175.956 176.300 -0.135 0.000 1.067 331 R CA -0.004 56.054 56.100 -0.069 0.000 0.936 331 R CB 0.779 31.033 30.300 -0.077 0.000 1.006 331 R HN 0.710 nan 8.270 nan 0.000 0.452 332 V N 1.110 120.901 119.914 -0.205 0.000 2.864 332 V HA 0.699 4.819 4.120 0.000 0.000 0.314 332 V C -2.320 173.525 176.094 -0.415 0.000 1.073 332 V CA -2.269 59.819 62.300 -0.352 0.000 0.956 332 V CB 2.195 33.963 31.823 -0.092 0.000 1.023 332 V HN 0.544 nan 8.190 nan 0.000 0.435 333 P HA 0.624 nan 4.420 nan 0.000 0.332 333 P C -0.934 176.266 177.300 -0.167 0.000 1.298 333 P CA -0.488 62.406 63.100 -0.344 0.000 0.755 333 P CB 1.780 33.241 31.700 -0.398 0.000 1.465 334 K N -2.237 118.119 120.400 -0.073 0.000 2.315 334 K HA 0.745 5.065 4.320 0.000 0.000 0.264 334 K C -1.143 175.504 176.600 0.077 0.000 0.928 334 K CA -0.649 55.634 56.287 -0.006 0.000 0.768 334 K CB 1.519 33.998 32.500 -0.037 0.000 1.477 334 K HN 0.555 nan 8.250 nan 0.000 0.363 335 A N 0.304 123.136 122.820 0.020 0.000 2.765 335 A HA 0.628 4.948 4.320 0.000 0.000 0.305 335 A C -1.780 175.892 177.584 0.147 0.000 1.229 335 A CA -0.729 51.337 52.037 0.048 0.000 0.653 335 A CB 0.997 19.929 19.000 -0.113 0.000 1.375 335 A HN 0.673 nan 8.150 nan 0.000 0.540 336 R N 0.812 121.458 120.500 0.244 0.000 2.460 336 R HA 0.517 4.857 4.340 0.000 0.000 0.303 336 R C -1.302 175.211 176.300 0.356 0.000 0.968 336 R CA -0.773 55.477 56.100 0.250 0.000 0.889 336 R CB 0.679 31.078 30.300 0.166 0.000 1.123 336 R HN 0.516 nan 8.270 nan 0.000 0.455 337 N N 4.712 123.571 118.700 0.265 0.000 2.411 337 N HA 0.060 4.800 4.740 0.000 0.000 0.265 337 N C -1.920 173.629 175.510 0.066 0.000 1.266 337 N CA -0.621 52.556 53.050 0.212 0.000 0.889 337 N CB 0.315 38.882 38.487 0.132 0.000 1.069 337 N HN 0.569 nan 8.380 nan 0.000 0.476 338 P HA 0.058 nan 4.420 nan 0.000 0.272 338 P C -0.375 176.846 177.300 -0.131 0.000 1.230 338 P CA -0.340 62.679 63.100 -0.136 0.000 0.788 338 P CB 0.247 31.722 31.700 -0.375 0.000 0.949 339 T N -1.095 113.411 114.554 -0.080 0.000 2.751 339 T HA 0.198 4.548 4.350 0.000 0.000 0.290 339 T C 0.282 174.873 174.700 -0.181 0.000 0.919 339 T CA -0.596 61.444 62.100 -0.101 0.000 1.136 339 T CB -0.084 68.754 68.868 -0.049 0.000 0.875 339 T HN 0.266 nan 8.240 nan 0.000 0.532 340 V N 5.182 124.952 119.914 -0.241 0.000 2.439 340 V HA 0.665 4.785 4.120 0.000 0.000 0.282 340 V C 0.200 175.976 176.094 -0.530 0.000 1.039 340 V CA -0.268 61.798 62.300 -0.390 0.000 0.913 340 V CB 1.356 32.951 31.823 -0.380 0.000 0.983 340 V HN 1.245 nan 8.190 nan 0.000 0.460 341 T N 3.806 118.015 114.554 -0.575 0.000 2.861 341 T HA 0.679 5.029 4.350 0.000 0.000 0.287 341 T C -1.017 173.350 174.700 -0.555 0.000 1.003 341 T CA -0.533 61.262 62.100 -0.507 0.000 0.977 341 T CB 1.228 69.944 68.868 -0.254 0.000 0.996 341 T HN 0.463 nan 8.240 nan 0.000 0.448 342 Y N 0.608 120.858 120.300 -0.083 0.000 2.496 342 Y HA 0.779 5.329 4.550 0.000 0.000 0.331 342 Y C 0.960 176.819 175.900 -0.068 0.000 1.140 342 Y CA -0.794 57.254 58.100 -0.087 0.000 1.166 342 Y CB 2.240 40.670 38.460 -0.049 0.000 1.249 342 Y HN 1.158 nan 8.280 nan 0.000 0.479 343 G N 0.577 109.438 108.800 0.101 0.000 2.727 343 G HA2 0.286 4.246 3.960 0.000 0.000 0.289 343 G HA3 0.286 4.246 3.960 0.000 0.000 0.289 343 G C -1.682 173.234 174.900 0.027 0.000 1.418 343 G CA -1.148 43.974 45.100 0.036 0.000 0.818 343 G HN 0.351 nan 8.290 nan 0.000 0.486 344 K N 1.510 121.916 120.400 0.010 0.000 2.361 344 K HA -0.019 4.301 4.320 0.000 0.000 0.283 344 K C 0.236 176.835 176.600 -0.001 0.000 1.078 344 K CA 0.196 56.486 56.287 0.006 0.000 1.041 344 K CB -0.404 32.098 32.500 0.003 0.000 0.932 344 K HN 0.582 nan 8.250 nan 0.000 0.462 345 N N 2.320 121.022 118.700 0.003 0.000 2.714 345 N HA -0.258 4.482 4.740 0.000 0.000 0.250 345 N C -0.704 174.794 175.510 -0.021 0.000 1.117 345 N CA 1.324 54.374 53.050 -0.000 0.000 0.719 345 N CB -0.767 37.722 38.487 0.004 0.000 1.081 345 N HN 0.830 nan 8.380 nan 0.000 0.557 346 Q N -2.497 117.285 119.800 -0.029 0.000 2.435 346 Q HA 0.723 5.063 4.340 0.000 0.000 0.282 346 Q C -1.473 174.480 176.000 -0.079 0.000 1.020 346 Q CA -0.911 54.850 55.803 -0.068 0.000 0.820 346 Q CB 2.332 31.027 28.738 -0.072 0.000 1.436 346 Q HN -0.037 nan 8.270 nan 0.000 0.395 347 V N 2.750 122.560 119.914 -0.174 0.000 2.540 347 V HA 0.629 4.749 4.120 0.000 0.000 0.302 347 V C -1.497 174.425 176.094 -0.287 0.000 1.035 347 V CA -0.773 61.372 62.300 -0.257 0.000 0.873 347 V CB 1.621 33.125 31.823 -0.533 0.000 0.992 347 V HN 0.765 nan 8.190 nan 0.000 0.428 348 I N 7.415 127.812 120.570 -0.290 0.000 2.389 348 I HA 0.528 4.698 4.170 0.000 0.000 0.288 348 I C -0.058 175.877 176.117 -0.303 0.000 0.999 348 I CA -0.032 61.111 61.300 -0.263 0.000 1.129 348 I CB 1.736 39.617 38.000 -0.199 0.000 1.288 348 I HN 0.455 nan 8.210 nan 0.000 0.444 349 M N 6.834 126.259 119.600 -0.292 0.000 2.243 349 M HA 0.493 4.973 4.480 0.000 0.000 0.324 349 M C -0.996 175.132 176.300 -0.287 0.000 1.031 349 M CA -0.508 54.608 55.300 -0.307 0.000 0.949 349 M CB 1.985 34.378 32.600 -0.345 0.000 1.615 349 M HN 0.356 nan 8.290 nan 0.000 0.430 350 L N 5.252 126.329 121.223 -0.244 0.000 2.288 350 L HA 0.428 4.768 4.340 0.000 0.000 0.283 350 L C -0.842 175.840 176.870 -0.314 0.000 1.072 350 L CA -0.313 54.383 54.840 -0.240 0.000 0.862 350 L CB 0.158 42.188 42.059 -0.048 0.000 1.245 350 L HN 0.579 nan 8.230 nan 0.000 0.432 351 L N 3.848 124.788 121.223 -0.471 0.000 2.319 351 L HA 0.223 4.563 4.340 0.000 0.000 0.280 351 L C -0.768 175.845 176.870 -0.428 0.000 1.099 351 L CA -0.126 54.410 54.840 -0.507 0.000 0.828 351 L CB 0.190 41.850 42.059 -0.665 0.000 1.150 351 L HN 0.427 nan 8.230 nan 0.000 0.442 352 Y N 3.875 124.150 120.300 -0.041 0.000 2.837 352 Y HA 0.307 4.857 4.550 0.000 0.000 0.356 352 Y C -2.022 173.938 175.900 0.101 0.000 1.035 352 Y CA -2.235 55.870 58.100 0.008 0.000 1.165 352 Y CB 0.500 38.951 38.460 -0.015 0.000 1.147 352 Y HN 0.427 nan 8.280 nan 0.000 0.628 353 P HA 0.194 nan 4.420 nan 0.000 0.284 353 P C -0.121 177.173 177.300 -0.010 0.000 1.253 353 P CA -0.277 62.902 63.100 0.133 0.000 0.800 353 P CB 1.845 33.642 31.700 0.162 0.000 0.961 354 D N 0.123 120.474 120.400 -0.082 0.000 2.354 354 D HA 0.011 4.651 4.640 0.000 0.000 0.209 354 D C 0.711 177.079 176.300 0.114 0.000 1.015 354 D CA 1.022 55.038 54.000 0.027 0.000 0.867 354 D CB 0.222 41.094 40.800 0.121 0.000 0.933 354 D HN 0.635 nan 8.370 nan 0.000 0.520 355 H N -2.060 117.071 119.070 0.101 0.000 3.014 355 H HA 0.342 4.898 4.556 0.000 0.000 0.337 355 H C -3.194 172.213 175.328 0.131 0.000 1.320 355 H CA -1.967 54.153 56.048 0.119 0.000 1.128 355 H CB 0.214 30.052 29.762 0.125 0.000 1.862 355 H HN -0.365 nan 8.280 nan 0.000 0.536 356 P HA 0.090 nan 4.420 nan 0.000 0.261 356 P C -0.566 176.977 177.300 0.405 0.000 1.183 356 P CA 0.582 63.857 63.100 0.293 0.000 0.761 356 P CB 0.318 32.123 31.700 0.175 0.000 0.785 357 T N 4.163 118.870 114.554 0.256 0.000 2.841 357 T HA 0.351 4.701 4.350 0.000 0.000 0.285 357 T C -0.155 174.377 174.700 -0.281 0.000 0.991 357 T CA -0.612 61.406 62.100 -0.137 0.000 0.966 357 T CB 0.781 69.195 68.868 -0.758 0.000 0.962 357 T HN 0.221 nan 8.240 nan 0.000 0.438 358 L N 4.360 125.145 121.223 -0.729 0.000 2.360 358 L HA 0.434 4.774 4.340 0.000 0.000 0.276 358 L C -0.573 176.073 176.870 -0.373 0.000 1.121 358 L CA -0.508 53.746 54.840 -0.976 0.000 0.845 358 L CB 0.382 41.684 42.059 -1.261 0.000 1.143 358 L HN 0.397 nan 8.230 nan 0.000 0.452 359 L N 5.626 126.766 121.223 -0.138 0.000 2.319 359 L HA 0.497 4.837 4.340 0.000 0.000 0.281 359 L C -0.552 176.335 176.870 0.028 0.000 1.005 359 L CA -0.043 54.890 54.840 0.156 0.000 0.828 359 L CB 1.479 43.749 42.059 0.352 0.000 1.227 359 L HN 0.737 nan 8.230 nan 0.000 0.415 360 S N 4.707 120.436 115.700 0.048 0.000 2.542 360 S HA 0.841 5.311 4.470 0.000 0.000 0.293 360 S C -1.035 173.617 174.600 0.087 0.000 1.089 360 S CA -0.582 57.568 58.200 -0.083 0.000 0.961 360 S CB 2.136 65.336 63.200 0.000 0.000 1.062 360 S HN 0.588 nan 8.310 nan 0.000 0.483 361 Y N -0.883 119.335 120.300 -0.137 0.000 2.581 361 Y HA 0.862 5.412 4.550 0.000 0.000 0.337 361 Y C -0.850 175.032 175.900 -0.029 0.000 1.108 361 Y CA -1.348 56.725 58.100 -0.045 0.000 1.033 361 Y CB 1.229 39.667 38.460 -0.036 0.000 1.318 361 Y HN 1.073 nan 8.280 nan 0.000 0.459 362 R N 0.915 121.530 120.500 0.192 0.000 2.643 362 R HA 0.566 4.906 4.340 0.000 0.000 0.269 362 R C -1.581 174.784 176.300 0.108 0.000 1.037 362 R CA -0.944 55.240 56.100 0.140 0.000 0.894 362 R CB 1.341 31.738 30.300 0.162 0.000 1.238 362 R HN 0.629 nan 8.270 nan 0.000 0.459 366 E N -0.440 119.784 120.200 0.041 0.000 2.110 366 E HA -0.082 4.268 4.350 0.000 0.000 0.193 366 E C 0.590 177.209 176.600 0.032 0.000 0.988 366 E CA 0.966 57.386 56.400 0.033 0.000 0.804 366 E CB 0.101 29.819 29.700 0.029 0.000 0.745 366 E HN 0.356 nan 8.360 nan 0.000 0.458 367 E N 0.626 120.847 120.200 0.035 0.000 2.103 367 E HA 0.087 4.437 4.350 0.000 0.000 0.254 367 E C -1.960 174.666 176.600 0.043 0.000 0.940 367 E CA -2.076 54.345 56.400 0.035 0.000 0.771 367 E CB 1.145 30.865 29.700 0.032 0.000 1.153 367 E HN 0.134 nan 8.360 nan 0.000 0.428 368 P HA -0.096 nan 4.420 nan 0.000 0.219 368 P C 0.066 177.409 177.300 0.071 0.000 1.150 368 P CA 0.516 63.653 63.100 0.061 0.000 0.814 368 P CB 0.011 31.749 31.700 0.063 0.000 0.787 369 N N -1.127 117.610 118.700 0.062 0.000 2.667 369 N HA -0.253 4.487 4.740 0.000 0.000 0.263 369 N C -0.822 174.699 175.510 0.020 0.000 1.038 369 N CA 0.147 53.224 53.050 0.046 0.000 0.749 369 N CB -2.259 36.251 38.487 0.039 0.000 0.892 369 N HN 0.222 nan 8.380 nan 0.000 0.546 370 Y N 1.168 121.422 120.300 -0.076 0.000 2.620 370 Y HA 0.309 4.859 4.550 0.000 0.000 0.330 370 Y C 0.520 176.287 175.900 -0.221 0.000 1.186 370 Y CA 0.329 58.343 58.100 -0.142 0.000 1.467 370 Y CB 0.536 38.934 38.460 -0.103 0.000 1.262 370 Y HN 0.435 nan 8.280 nan 0.000 0.550 371 Q N 4.440 123.539 119.800 -1.168 0.000 2.359 371 Q HA 0.377 4.717 4.340 0.000 0.000 0.274 371 Q C -1.663 173.566 176.000 -1.286 0.000 1.074 371 Q CA -0.880 54.281 55.803 -1.071 0.000 0.810 371 Q CB 2.002 30.170 28.738 -0.950 0.000 1.342 371 Q HN 0.756 nan 8.270 nan 0.000 0.427 372 E N 0.885 120.650 120.200 -0.725 0.000 2.356 372 E HA 0.687 5.037 4.350 0.000 0.000 0.275 372 E C -1.396 175.089 176.600 -0.193 0.000 0.904 372 E CA -1.011 55.121 56.400 -0.446 0.000 0.757 372 E CB 2.198 31.720 29.700 -0.296 0.000 1.232 372 E HN 0.475 nan 8.360 nan 0.000 0.442 373 E N 1.690 121.813 120.200 -0.129 0.000 2.335 373 E HA 0.301 4.651 4.350 0.000 0.000 0.280 373 E C -1.708 174.884 176.600 -0.012 0.000 0.918 373 E CA -0.998 55.402 56.400 -0.001 0.000 0.765 373 E CB 0.928 30.666 29.700 0.063 0.000 1.218 373 E HN 0.511 nan 8.360 nan 0.000 0.425 374 W N 2.632 123.970 121.300 0.063 0.000 2.358 374 W HA 0.372 5.032 4.660 0.000 0.000 0.307 374 W C -0.464 176.113 176.519 0.096 0.000 1.203 374 W CA -0.493 56.893 57.345 0.068 0.000 1.279 374 W CB 1.408 30.894 29.460 0.042 0.000 1.264 374 W HN 0.291 nan 8.180 nan 0.000 0.474 375 V N 6.729 126.840 119.914 0.329 0.000 2.385 375 V HA 0.023 4.143 4.120 0.000 0.000 0.269 375 V C 0.880 177.142 176.094 0.280 0.000 1.043 375 V CA -0.394 62.087 62.300 0.302 0.000 0.906 375 V CB 1.022 33.090 31.823 0.408 0.000 0.995 375 V HN 0.630 nan 8.190 nan 0.000 0.467 376 M N 2.382 122.122 119.600 0.232 0.000 2.412 376 M HA 0.231 4.711 4.480 0.000 0.000 0.263 376 M C 0.928 177.362 176.300 0.223 0.000 1.122 376 M CA 1.383 56.811 55.300 0.212 0.000 1.179 376 M CB -0.420 32.289 32.600 0.182 0.000 1.335 376 M HN 0.700 nan 8.290 nan 0.000 0.465 377 H N 0.258 119.385 119.070 0.095 0.000 3.218 377 H HA 0.370 4.926 4.556 0.000 0.000 0.303 377 H C -0.576 174.763 175.328 0.018 0.000 1.605 377 H CA -0.718 55.369 56.048 0.066 0.000 1.298 377 H CB 1.597 31.388 29.762 0.049 0.000 1.856 377 H HN -0.066 nan 8.280 nan 0.000 0.656 378 K N 2.078 122.482 120.400 0.007 0.000 2.430 378 K HA 0.007 4.327 4.320 0.000 0.000 0.280 378 K C -0.160 176.373 176.600 -0.113 0.000 1.063 378 K CA 0.817 57.011 56.287 -0.155 0.000 1.071 378 K CB 0.308 32.737 32.500 -0.118 0.000 0.899 378 K HN 0.252 nan 8.250 nan 0.000 0.473 379 K N 2.803 123.080 120.400 -0.205 0.000 2.535 379 K HA 0.111 4.431 4.320 0.000 0.000 0.251 379 K C -1.465 175.005 176.600 -0.216 0.000 0.942 379 K CA -0.541 55.658 56.287 -0.146 0.000 0.798 379 K CB 1.746 34.210 32.500 -0.059 0.000 1.267 379 K HN 0.527 nan 8.250 nan 0.000 0.434 380 E N 3.347 123.442 120.200 -0.175 0.000 2.174 380 E HA 0.254 4.604 4.350 0.000 0.000 0.282 380 E C -0.935 175.570 176.600 -0.160 0.000 0.992 380 E CA -0.806 55.484 56.400 -0.183 0.000 0.803 380 E CB 1.250 30.863 29.700 -0.146 0.000 1.090 380 E HN 0.395 nan 8.360 nan 0.000 0.396 381 V N 1.897 121.695 119.914 -0.194 0.000 2.448 381 V HA 0.517 4.637 4.120 0.000 0.000 0.295 381 V C -0.406 175.559 176.094 -0.214 0.000 1.025 381 V CA -0.877 61.309 62.300 -0.189 0.000 0.859 381 V CB 1.477 33.182 31.823 -0.197 0.000 0.988 381 V HN 0.337 nan 8.190 nan 0.000 0.431 382 V N 6.410 126.211 119.914 -0.188 0.000 2.328 382 V HA 0.527 4.647 4.120 0.000 0.000 0.278 382 V C -0.281 175.679 176.094 -0.222 0.000 1.021 382 V CA -0.264 61.924 62.300 -0.186 0.000 0.838 382 V CB 0.964 32.709 31.823 -0.131 0.000 0.999 382 V HN 0.766 nan 8.190 nan 0.000 0.447 383 L N 4.633 125.692 121.223 -0.274 0.000 2.341 383 L HA 0.582 4.922 4.340 0.000 0.000 0.278 383 L C 0.634 177.376 176.870 -0.214 0.000 1.005 383 L CA -0.064 54.581 54.840 -0.324 0.000 0.818 383 L CB 2.378 44.149 42.059 -0.480 0.000 1.259 383 L HN 0.778 nan 8.230 nan 0.000 0.418 384 T N 0.233 114.698 114.554 -0.149 0.000 2.794 384 T HA 0.489 4.839 4.350 0.000 0.000 0.296 384 T C -0.079 174.578 174.700 -0.071 0.000 0.949 384 T CA -0.689 61.360 62.100 -0.086 0.000 1.101 384 T CB 0.590 69.431 68.868 -0.046 0.000 0.905 384 T HN 0.208 nan 8.240 nan 0.000 0.516 385 V N 7.280 127.160 119.914 -0.057 0.000 2.334 385 V HA 0.343 4.463 4.120 0.000 0.000 0.267 385 V C -1.714 174.379 176.094 -0.001 0.000 1.040 385 V CA -1.745 60.535 62.300 -0.034 0.000 0.866 385 V CB 0.393 32.198 31.823 -0.029 0.000 1.019 385 V HN 0.829 nan 8.190 nan 0.000 0.468 386 P HA 0.197 nan 4.420 nan 0.000 0.276 386 P C 1.167 178.504 177.300 0.062 0.000 1.261 386 P CA -0.216 62.903 63.100 0.031 0.000 0.800 386 P CB 0.811 32.530 31.700 0.031 0.000 1.066 387 T N -1.963 112.638 114.554 0.078 0.000 2.737 387 T HA -0.220 4.130 4.350 0.000 0.000 0.269 387 T C 1.426 176.233 174.700 0.179 0.000 1.040 387 T CA 1.470 63.639 62.100 0.115 0.000 1.142 387 T CB -0.918 67.999 68.868 0.082 0.000 0.861 387 T HN 0.556 nan 8.240 nan 0.000 0.456 388 E N 2.250 122.535 120.200 0.143 0.000 2.204 388 E HA 0.224 4.574 4.350 0.000 0.000 0.194 388 E C 1.338 178.065 176.600 0.213 0.000 0.989 388 E CA 0.670 57.175 56.400 0.174 0.000 0.824 388 E CB -0.750 29.015 29.700 0.109 0.000 0.756 388 E HN 0.822 nan 8.360 nan 0.000 0.477 389 G N 0.537 109.365 108.800 0.047 0.000 2.484 389 G HA2 0.118 4.078 3.960 0.000 0.000 0.685 389 G HA3 0.118 4.078 3.960 0.000 0.000 0.685 389 G C -1.833 172.918 174.900 -0.247 0.000 1.294 389 G CA -0.392 44.509 45.100 -0.332 0.000 0.879 389 G HN 0.219 nan 8.290 nan 0.000 0.646 390 L N 0.303 121.336 121.223 -0.317 0.000 2.381 390 L HA 0.809 5.149 4.340 0.000 0.000 0.274 390 L C -0.075 176.734 176.870 -0.100 0.000 0.988 390 L CA -0.639 54.136 54.840 -0.109 0.000 0.824 390 L CB 1.856 43.910 42.059 -0.009 0.000 1.263 390 L HN 0.745 nan 8.230 nan 0.000 0.410 391 E N 4.005 124.190 120.200 -0.024 0.000 2.133 391 E HA 0.568 4.918 4.350 0.000 0.000 0.274 391 E C -1.712 174.966 176.600 0.129 0.000 0.930 391 E CA -0.631 55.769 56.400 0.001 0.000 0.770 391 E CB 1.572 31.262 29.700 -0.018 0.000 1.104 391 E HN 0.487 nan 8.360 nan 0.000 0.403 392 V N 3.700 123.725 119.914 0.184 0.000 2.487 392 V HA 0.350 4.470 4.120 0.000 0.000 0.298 392 V C -0.296 175.875 176.094 0.128 0.000 1.028 392 V CA -0.759 61.697 62.300 0.261 0.000 0.860 392 V CB 1.905 33.977 31.823 0.414 0.000 0.991 392 V HN 0.683 nan 8.190 nan 0.000 0.427 393 T N 4.750 119.366 114.554 0.104 0.000 2.772 393 T HA 0.312 4.662 4.350 0.000 0.000 0.288 393 T C -0.707 174.064 174.700 0.119 0.000 0.994 393 T CA -0.193 61.902 62.100 -0.009 0.000 0.951 393 T CB 0.866 69.720 68.868 -0.022 0.000 0.933 393 T HN 0.796 nan 8.240 nan 0.000 0.447 394 W N 4.685 125.898 121.300 -0.146 0.000 2.322 394 W HA 0.434 5.094 4.660 0.000 0.000 0.321 394 W C 0.591 177.077 176.519 -0.055 0.000 0.991 394 W CA -0.424 56.904 57.345 -0.028 0.000 1.448 394 W CB 0.218 29.774 29.460 0.160 0.000 1.239 394 W HN 1.076 nan 8.180 nan 0.000 0.399 395 G N 4.981 113.526 108.800 -0.426 0.000 2.574 395 G HA2 -0.402 3.558 3.960 0.000 0.000 0.286 395 G HA3 -0.402 3.558 3.960 0.000 0.000 0.286 395 G C 0.697 175.454 174.900 -0.238 0.000 1.212 395 G CA 0.655 45.486 45.100 -0.449 0.000 0.979 395 G HN 0.600 nan 8.290 nan 0.000 0.557 396 N N 2.345 120.934 118.700 -0.185 0.000 2.461 396 N HA 0.020 4.760 4.740 0.000 0.000 0.188 396 N C 0.625 176.077 175.510 -0.097 0.000 1.134 396 N CA 0.269 53.250 53.050 -0.115 0.000 0.878 396 N CB -0.285 38.145 38.487 -0.095 0.000 0.972 396 N HN 0.458 nan 8.380 nan 0.000 0.456 397 N N 1.707 120.344 118.700 -0.106 0.000 2.444 397 N HA 0.019 4.759 4.740 0.000 0.000 0.255 397 N C 0.328 175.753 175.510 -0.142 0.000 1.255 397 N CA 0.124 53.127 53.050 -0.080 0.000 0.933 397 N CB 0.930 39.400 38.487 -0.028 0.000 1.143 397 N HN 0.040 nan 8.380 nan 0.000 0.453 398 E N 1.767 121.897 120.200 -0.116 0.000 2.392 398 E HA 0.129 4.479 4.350 0.000 0.000 0.264 398 E C -1.900 174.551 176.600 -0.249 0.000 1.024 398 E CA -1.275 55.054 56.400 -0.119 0.000 0.903 398 E CB -0.047 29.627 29.700 -0.044 0.000 0.963 398 E HN 0.346 nan 8.360 nan 0.000 0.432 399 P HA -0.014 nan 4.420 nan 0.000 0.265 399 P C -0.860 176.323 177.300 -0.195 0.000 1.193 399 P CA 0.312 63.274 63.100 -0.230 0.000 0.765 399 P CB 0.085 31.728 31.700 -0.095 0.000 0.823 400 Y N 1.327 121.607 120.300 -0.034 0.000 2.304 400 Y HA 0.367 4.917 4.550 0.000 0.000 0.328 400 Y C 1.240 176.921 175.900 -0.365 0.000 1.123 400 Y CA -0.208 57.773 58.100 -0.199 0.000 1.218 400 Y CB 0.932 39.282 38.460 -0.183 0.000 1.207 400 Y HN 0.173 nan 8.280 nan 0.000 0.495 401 K N 3.195 123.380 120.400 -0.359 0.000 2.244 401 K HA 0.502 4.822 4.320 0.000 0.000 0.260 401 K C -1.718 174.444 176.600 -0.731 0.000 0.951 401 K CA -0.758 55.218 56.287 -0.519 0.000 0.826 401 K CB 1.296 33.554 32.500 -0.403 0.000 1.108 401 K HN 0.539 nan 8.250 nan 0.000 0.433 402 Y N 1.258 121.299 120.300 -0.432 0.000 2.409 402 Y HA 0.445 4.995 4.550 0.000 0.000 0.343 402 Y C -0.509 175.141 175.900 -0.417 0.000 0.973 402 Y CA -0.729 57.221 58.100 -0.249 0.000 1.064 402 Y CB 1.584 39.981 38.460 -0.104 0.000 1.207 402 Y HN 0.394 nan 8.280 nan 0.000 0.452 403 W N 3.050 124.419 121.300 0.115 0.000 3.022 403 W HA 0.424 5.084 4.660 0.000 0.000 0.335 403 W C -2.572 173.953 176.519 0.009 0.000 1.133 403 W CA -1.792 55.582 57.345 0.048 0.000 1.219 403 W CB 2.171 31.641 29.460 0.016 0.000 1.409 403 W HN 0.374 nan 8.180 nan 0.000 0.507 404 P HA 0.156 nan 4.420 nan 0.000 0.276 404 P C -0.530 176.821 177.300 0.085 0.000 1.244 404 P CA -0.258 62.906 63.100 0.106 0.000 0.801 404 P CB 0.948 32.697 31.700 0.080 0.000 1.006 405 Q N 1.265 121.086 119.800 0.034 0.000 2.286 405 Q HA 0.123 4.463 4.340 0.000 0.000 0.257 405 Q C 0.696 176.705 176.000 0.015 0.000 0.941 405 Q CA -0.442 55.369 55.803 0.014 0.000 0.912 405 Q CB 1.477 30.212 28.738 -0.005 0.000 1.192 405 Q HN 0.457 nan 8.270 nan 0.000 0.410 406 L N 1.168 122.395 121.223 0.007 0.000 2.044 406 L HA -0.019 4.321 4.340 0.000 0.000 0.205 406 L C 0.794 177.665 176.870 0.002 0.000 1.075 406 L CA 1.945 56.788 54.840 0.005 0.000 0.747 406 L CB -0.419 41.639 42.059 -0.003 0.000 0.903 406 L HN 0.859 nan 8.230 nan 0.000 0.435 407 S N 0.000 115.699 115.700 -0.002 0.000 2.498 407 S HA 0.000 4.470 4.470 0.000 0.000 0.327 407 S CA 0.000 nan 58.200 nan 0.000 1.107 407 S CB 0.000 nan 63.200 nan 0.000 0.593 407 S HN 0.000 nan 8.310 nan 0.000 0.517