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 1ton_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYKcEKN SQPWQVAVIN XXXEYLcGGV LIDPSWVITA AHcYSNXNYQ DATA SEQUENCE VLLGRNNLFK XDEFAQRRLV RQSFRHPDYP VHDHSNDLML LHLSEPADIT DATA SEQUENCE GGVKVIDLPT XXKEPKVGST cLASGWGSTN PSEMVVSHDL QcVNIHLLSN DATA SEQUENCE EKcIETYKDN VTDVMLcAGE GGKDTcAGDS GGPLIcDXXX XGVLQGITSG DATA SEQUENCE GATPcAPKTP AIYAKLIKFT SWIKKVMKEN P 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.121 176.117 0.006 0.000 1.063 16 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 17 V N 4.537 124.461 119.914 0.018 0.000 2.439 17 V HA 0.657 4.775 4.120 -0.003 0.000 0.282 17 V C 1.225 177.332 176.094 0.021 0.000 1.039 17 V CA 0.702 63.017 62.300 0.025 0.000 0.913 17 V CB 1.305 33.148 31.823 0.034 0.000 0.983 17 V HN 1.133 nan 8.190 nan 0.000 0.460 18 G N 3.704 112.520 108.800 0.026 0.000 2.160 18 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.251 18 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.251 18 G C 0.459 175.380 174.900 0.034 0.000 1.008 18 G CA 0.241 45.363 45.100 0.036 0.000 0.724 18 G HN 1.292 nan 8.290 nan 0.000 0.514 19 G N -0.957 107.837 108.800 -0.009 0.000 2.795 19 G HA2 0.887 4.846 3.960 -0.003 0.000 0.267 19 G HA3 0.887 4.846 3.960 -0.003 0.000 0.267 19 G C -0.329 174.562 174.900 -0.015 0.000 1.362 19 G CA -0.500 44.543 45.100 -0.095 0.000 1.048 19 G HN 1.123 nan 8.290 nan 0.000 0.547 20 Y N -2.285 118.016 120.300 0.002 0.000 2.662 20 Y HA 0.698 5.246 4.550 -0.003 0.000 0.335 20 Y C 0.086 175.981 175.900 -0.007 0.000 1.066 20 Y CA -1.626 56.475 58.100 0.001 0.000 1.116 20 Y CB 1.147 39.607 38.460 0.001 0.000 1.308 20 Y HN 0.176 nan 8.280 nan 0.000 0.502 21 K N 1.713 122.251 120.400 0.230 0.000 2.379 21 K HA 0.228 4.546 4.320 -0.003 0.000 0.284 21 K C -0.721 176.005 176.600 0.211 0.000 1.044 21 K CA -0.172 56.195 56.287 0.134 0.000 0.974 21 K CB 0.458 33.030 32.500 0.120 0.000 0.962 21 K HN 0.735 nan 8.250 nan 0.000 0.474 22 c N 2.855 121.492 118.600 0.063 0.000 2.676 22 c HA 0.065 4.633 4.570 -0.003 0.000 0.416 22 c C 1.082 175.224 174.090 0.086 0.000 1.299 22 c CA -0.585 55.795 56.329 0.084 0.000 2.048 22 c CB -0.397 42.083 42.510 -0.050 0.000 2.713 22 c HN 0.666 nan 8.230 nan 0.000 0.624 23 E N 1.252 121.504 120.200 0.088 0.000 2.398 23 E HA 0.104 4.452 4.350 -0.003 0.000 0.263 23 E C 0.045 176.661 176.600 0.028 0.000 1.046 23 E CA 0.209 56.640 56.400 0.052 0.000 0.908 23 E CB 0.447 30.170 29.700 0.037 0.000 0.963 23 E HN 0.426 nan 8.360 nan 0.000 0.431 24 K N 3.731 124.155 120.400 0.039 0.000 2.491 24 K HA -0.069 4.250 4.320 -0.003 0.000 0.279 24 K C -0.298 176.317 176.600 0.026 0.000 1.026 24 K CA 0.189 56.505 56.287 0.050 0.000 1.070 24 K CB -0.010 32.532 32.500 0.071 0.000 0.887 24 K HN 0.553 nan 8.250 nan 0.000 0.481 25 N N 1.305 120.012 118.700 0.012 0.000 2.714 25 N HA -0.185 4.553 4.740 -0.003 0.000 0.252 25 N C 0.327 175.748 175.510 -0.148 0.000 1.014 25 N CA 1.298 54.312 53.050 -0.060 0.000 0.735 25 N CB -1.223 37.263 38.487 -0.002 0.000 0.924 25 N HN 0.779 nan 8.380 nan 0.000 0.540 26 S N -1.646 113.959 115.700 -0.157 0.000 2.524 26 S HA 0.030 4.498 4.470 -0.003 0.000 0.215 26 S C 0.610 174.988 174.600 -0.371 0.000 0.986 26 S CA -0.074 58.023 58.200 -0.172 0.000 0.911 26 S CB 0.544 63.712 63.200 -0.053 0.000 0.805 26 S HN 0.238 nan 8.310 nan 0.000 0.501 27 Q N 1.326 120.809 119.800 -0.529 0.000 2.831 27 Q HA 0.307 4.645 4.340 -0.003 0.000 0.366 27 Q C -2.368 172.924 176.000 -1.179 0.000 0.899 27 Q CA -1.645 53.546 55.803 -1.020 0.000 0.987 27 Q CB 1.009 29.462 28.738 -0.475 0.000 1.382 27 Q HN 0.350 nan 8.270 nan 0.000 0.403 28 P HA -0.140 nan 4.420 nan 0.000 0.223 28 P C 0.524 177.596 177.300 -0.380 0.000 1.144 28 P CA 1.136 63.876 63.100 -0.600 0.000 0.783 28 P CB -0.095 31.351 31.700 -0.423 0.000 0.771 29 W N -0.169 121.137 121.300 0.009 0.000 3.139 29 W HA 0.355 5.013 4.660 -0.002 0.000 0.260 29 W C 0.731 177.276 176.519 0.045 0.000 1.312 29 W CA -0.569 56.791 57.345 0.025 0.000 1.606 29 W CB -1.492 27.978 29.460 0.015 0.000 1.118 29 W HN -0.115 nan 8.180 nan 0.000 0.675 30 Q N 2.937 122.709 119.800 -0.047 0.000 2.296 30 Q HA 0.345 4.683 4.340 -0.003 0.000 0.262 30 Q C -0.194 175.916 176.000 0.183 0.000 0.981 30 Q CA -0.286 55.578 55.803 0.103 0.000 0.905 30 Q CB 1.161 29.851 28.738 -0.080 0.000 1.186 30 Q HN 0.227 nan 8.270 nan 0.000 0.399 31 V N 0.690 120.758 119.914 0.256 0.000 3.046 31 V HA 1.014 5.132 4.120 -0.003 0.000 0.316 31 V C -0.809 175.512 176.094 0.378 0.000 1.104 31 V CA -0.750 61.712 62.300 0.268 0.000 1.006 31 V CB 1.686 33.605 31.823 0.160 0.000 1.058 31 V HN 0.880 nan 8.190 nan 0.000 0.440 32 A N 1.961 124.894 122.820 0.188 0.000 2.303 32 A HA 0.807 5.125 4.320 -0.003 0.000 0.320 32 A C -0.608 176.988 177.584 0.019 0.000 1.192 32 A CA -0.617 51.446 52.037 0.043 0.000 0.821 32 A CB 1.219 19.933 19.000 -0.477 0.000 1.188 32 A HN 1.281 nan 8.150 nan 0.000 0.492 33 V N 4.535 124.495 119.914 0.077 0.000 2.347 33 V HA 0.431 4.550 4.120 -0.003 0.000 0.280 33 V C -0.260 175.890 176.094 0.093 0.000 1.021 33 V CA -0.038 62.321 62.300 0.097 0.000 0.847 33 V CB 0.716 32.620 31.823 0.135 0.000 0.990 33 V HN 0.730 nan 8.190 nan 0.000 0.444 34 I N 5.745 126.355 120.570 0.067 0.000 2.545 34 I HA 0.629 4.797 4.170 -0.003 0.000 0.292 34 I C -0.576 175.538 176.117 -0.005 0.000 1.040 34 I CA -0.457 60.848 61.300 0.009 0.000 1.068 34 I CB 2.296 40.243 38.000 -0.089 0.000 1.251 34 I HN 0.841 nan 8.210 nan 0.000 0.424 40 Y N 0.841 121.122 120.300 -0.031 0.000 2.524 40 Y HA 0.641 5.190 4.550 -0.003 0.000 0.344 40 Y C -0.098 175.805 175.900 0.005 0.000 1.012 40 Y CA -1.279 56.822 58.100 0.003 0.000 1.068 40 Y CB 1.719 40.199 38.460 0.033 0.000 1.249 40 Y HN 0.043 nan 8.280 nan 0.000 0.468 41 L N 2.352 123.690 121.223 0.191 0.000 2.289 41 L HA 0.796 5.134 4.340 -0.003 0.000 0.285 41 L C -1.128 175.840 176.870 0.162 0.000 1.049 41 L CA -0.103 54.808 54.840 0.118 0.000 0.804 41 L CB 0.427 42.541 42.059 0.092 0.000 1.195 41 L HN 0.798 nan 8.230 nan 0.000 0.428 42 c N 2.660 121.353 118.600 0.155 0.000 3.171 42 c HA 0.878 5.446 4.570 -0.003 0.000 0.308 42 c C 0.562 174.773 174.090 0.201 0.000 1.334 42 c CA -0.479 55.945 56.329 0.159 0.000 1.473 42 c CB 1.590 44.187 42.510 0.144 0.000 1.866 42 c HN 1.052 nan 8.230 nan 0.000 0.465 43 G N -0.268 108.649 108.800 0.195 0.000 2.511 43 G HA2 0.760 4.718 3.960 -0.003 0.000 0.316 43 G HA3 0.760 4.718 3.960 -0.003 0.000 0.316 43 G C -0.396 174.609 174.900 0.175 0.000 1.210 43 G CA 0.077 45.318 45.100 0.235 0.000 0.969 43 G HN 1.299 nan 8.290 nan 0.000 0.492 44 G N -2.349 106.561 108.800 0.183 0.000 2.660 44 G HA2 0.576 4.534 3.960 -0.003 0.000 0.290 44 G HA3 0.576 4.534 3.960 -0.003 0.000 0.290 44 G C -2.018 172.986 174.900 0.174 0.000 1.432 44 G CA -0.390 44.800 45.100 0.149 0.000 0.807 44 G HN 1.026 nan 8.290 nan 0.000 0.485 45 V N 0.555 120.564 119.914 0.159 0.000 2.668 45 V HA 0.414 4.532 4.120 -0.003 0.000 0.304 45 V C -0.721 175.478 176.094 0.176 0.000 1.071 45 V CA -0.675 61.739 62.300 0.191 0.000 0.894 45 V CB 1.706 33.615 31.823 0.144 0.000 1.008 45 V HN 0.786 nan 8.190 nan 0.000 0.425 46 L N 6.470 127.822 121.223 0.215 0.000 2.369 46 L HA 0.438 4.776 4.340 -0.003 0.000 0.279 46 L C 0.753 177.721 176.870 0.162 0.000 1.108 46 L CA 0.614 55.566 54.840 0.186 0.000 0.852 46 L CB 0.607 42.776 42.059 0.184 0.000 1.169 46 L HN 0.746 nan 8.230 nan 0.000 0.452 47 I N -0.010 120.646 120.570 0.143 0.000 4.139 47 I HA 0.537 4.705 4.170 -0.003 0.000 0.335 47 I C -0.224 175.954 176.117 0.101 0.000 1.327 47 I CA -0.230 61.125 61.300 0.091 0.000 1.112 47 I CB 0.483 38.513 38.000 0.050 0.000 1.058 47 I HN 0.561 nan 8.210 nan 0.000 0.396 48 D N -0.196 120.302 120.400 0.164 0.000 2.663 48 D HA 0.294 4.932 4.640 -0.003 0.000 0.233 48 D C -2.389 174.025 176.300 0.191 0.000 1.240 48 D CA -1.235 52.876 54.000 0.184 0.000 0.774 48 D CB 2.202 43.163 40.800 0.268 0.000 1.443 48 D HN -0.346 nan 8.370 nan 0.000 0.441 49 P HA -0.083 nan 4.420 nan 0.000 0.218 49 P C 0.549 177.907 177.300 0.097 0.000 1.146 49 P CA 1.015 64.179 63.100 0.106 0.000 0.820 49 P CB 0.255 32.007 31.700 0.088 0.000 0.778 50 S N -3.660 112.135 115.700 0.157 0.000 2.539 50 S HA 0.145 4.613 4.470 -0.003 0.000 0.221 50 S C -0.318 174.174 174.600 -0.179 0.000 0.987 50 S CA -0.251 57.964 58.200 0.026 0.000 0.929 50 S CB -0.064 63.175 63.200 0.065 0.000 0.832 50 S HN 0.116 nan 8.310 nan 0.000 0.492 51 W N 0.387 121.737 121.300 0.083 0.000 2.915 51 W HA 0.649 5.308 4.660 -0.002 0.000 0.337 51 W C -1.090 175.455 176.519 0.043 0.000 1.102 51 W CA -0.609 56.769 57.345 0.055 0.000 1.224 51 W CB 1.196 30.643 29.460 -0.021 0.000 1.416 51 W HN -0.351 nan 8.180 nan 0.000 0.503 52 V N 4.757 124.823 119.914 0.253 0.000 2.531 52 V HA 0.439 4.557 4.120 -0.003 0.000 0.301 52 V C -0.573 175.624 176.094 0.171 0.000 1.034 52 V CA -1.127 61.272 62.300 0.166 0.000 0.865 52 V CB 1.745 33.621 31.823 0.089 0.000 0.995 52 V HN 0.488 nan 8.190 nan 0.000 0.424 53 I N 4.298 124.955 120.570 0.145 0.000 2.428 53 I HA 0.783 4.951 4.170 -0.003 0.000 0.296 53 I C 0.062 176.240 176.117 0.102 0.000 0.985 53 I CA 0.928 62.304 61.300 0.127 0.000 1.260 53 I CB 1.909 39.972 38.000 0.105 0.000 1.389 53 I HN 0.764 nan 8.210 nan 0.000 0.484 54 T N 4.421 119.028 114.554 0.088 0.000 2.671 54 T HA 0.738 5.086 4.350 -0.003 0.000 0.300 54 T C -1.284 173.436 174.700 0.035 0.000 1.238 54 T CA -0.184 61.957 62.100 0.068 0.000 1.020 54 T CB 1.067 69.975 68.868 0.067 0.000 1.503 54 T HN 0.845 nan 8.240 nan 0.000 0.497 55 A N 0.480 123.312 122.820 0.019 0.000 2.316 55 A HA 0.737 5.055 4.320 -0.003 0.000 0.284 55 A C 1.481 179.019 177.584 -0.076 0.000 1.115 55 A CA 0.259 52.270 52.037 -0.043 0.000 0.812 55 A CB 0.290 19.280 19.000 -0.017 0.000 1.064 55 A HN 1.216 nan 8.150 nan 0.000 0.489 56 A N 0.425 123.067 122.820 -0.297 0.000 2.015 56 A HA -0.104 4.214 4.320 -0.003 0.000 0.219 56 A C 1.670 179.060 177.584 -0.323 0.000 1.163 56 A CA 1.986 53.743 52.037 -0.467 0.000 0.646 56 A CB -0.993 17.284 19.000 -1.204 0.000 0.806 56 A HN 1.009 nan 8.150 nan 0.000 0.448 57 H N -1.290 117.612 119.070 -0.280 0.000 2.457 57 H HA -0.140 4.414 4.556 -0.003 0.000 0.297 57 H C 1.586 176.846 175.328 -0.112 0.000 1.092 57 H CA 1.774 57.762 56.048 -0.099 0.000 1.309 57 H CB -0.215 29.463 29.762 -0.140 0.000 1.382 57 H HN 0.545 nan 8.280 nan 0.000 0.535 58 c N 0.323 118.980 118.600 0.095 0.000 2.613 58 c HA 0.058 4.626 4.570 -0.003 0.000 0.273 58 c C 0.611 174.874 174.090 0.287 0.000 1.304 58 c CA -0.746 55.672 56.329 0.148 0.000 1.702 58 c CB -2.234 40.389 42.510 0.188 0.000 1.792 58 c HN 0.427 nan 8.230 nan 0.000 0.588 59 Y N 2.147 122.540 120.300 0.155 0.000 2.610 59 Y HA 0.361 4.909 4.550 -0.003 0.000 0.332 59 Y C 0.448 176.430 175.900 0.136 0.000 1.201 59 Y CA 1.285 59.510 58.100 0.209 0.000 1.465 59 Y CB 0.307 38.845 38.460 0.130 0.000 1.283 59 Y HN 0.242 nan 8.280 nan 0.000 0.563 60 S N 3.792 118.941 115.700 -0.919 0.000 2.611 60 S HA 0.375 4.843 4.470 -0.003 0.000 0.268 60 S C -1.280 172.734 174.600 -0.976 0.000 1.156 60 S CA -0.932 56.771 58.200 -0.829 0.000 0.817 60 S CB 0.349 63.211 63.200 -0.563 0.000 1.122 60 S HN 0.913 nan 8.310 nan 0.000 0.466 64 Y N -1.303 118.941 120.300 -0.094 0.000 2.609 64 Y HA 0.489 5.037 4.550 -0.003 0.000 0.336 64 Y C -0.821 175.034 175.900 -0.075 0.000 1.129 64 Y CA -0.910 57.144 58.100 -0.076 0.000 1.040 64 Y CB 1.840 40.263 38.460 -0.061 0.000 1.310 64 Y HN 0.300 nan 8.280 nan 0.000 0.460 65 Q N 1.721 121.580 119.800 0.100 0.000 2.292 65 Q HA 0.548 4.886 4.340 -0.003 0.000 0.270 65 Q C -1.510 174.498 176.000 0.014 0.000 1.024 65 Q CA -0.798 55.014 55.803 0.016 0.000 0.768 65 Q CB 3.264 31.977 28.738 -0.042 0.000 1.250 65 Q HN 0.526 nan 8.270 nan 0.000 0.447 66 V N 4.119 124.032 119.914 -0.001 0.000 2.370 66 V HA 0.448 4.566 4.120 -0.003 0.000 0.283 66 V C -0.022 176.056 176.094 -0.026 0.000 1.023 66 V CA -0.642 61.654 62.300 -0.006 0.000 0.857 66 V CB 1.254 33.074 31.823 -0.006 0.000 0.985 66 V HN 0.561 nan 8.190 nan 0.000 0.443 67 L N 6.497 127.694 121.223 -0.043 0.000 2.272 67 L HA 0.650 4.988 4.340 -0.003 0.000 0.289 67 L C -0.697 176.177 176.870 0.007 0.000 1.032 67 L CA -0.310 54.493 54.840 -0.061 0.000 0.810 67 L CB 1.153 43.111 42.059 -0.169 0.000 1.205 67 L HN 0.431 nan 8.230 nan 0.000 0.422 68 L N 1.801 123.040 121.223 0.026 0.000 2.323 68 L HA 0.744 5.082 4.340 -0.003 0.000 0.265 68 L C 0.985 177.903 176.870 0.080 0.000 1.012 68 L CA -0.457 54.422 54.840 0.066 0.000 0.820 68 L CB 1.703 43.795 42.059 0.055 0.000 1.334 68 L HN 0.718 nan 8.230 nan 0.000 0.427 69 G N 0.550 109.405 108.800 0.092 0.000 2.198 69 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.260 69 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.260 69 G C 0.101 175.099 174.900 0.162 0.000 1.025 69 G CA 0.003 45.176 45.100 0.122 0.000 0.769 69 G HN 0.486 nan 8.290 nan 0.000 0.507 70 R N -0.763 119.843 120.500 0.175 0.000 2.732 70 R HA 0.553 4.891 4.340 -0.003 0.000 0.278 70 R C 0.453 176.949 176.300 0.326 0.000 0.976 70 R CA -0.931 55.294 56.100 0.209 0.000 0.963 70 R CB 1.044 31.416 30.300 0.121 0.000 1.150 70 R HN 0.115 nan 8.270 nan 0.000 0.478 71 N N 0.352 119.226 118.700 0.291 0.000 2.684 71 N HA -0.040 4.698 4.740 -0.003 0.000 0.220 71 N C -0.244 175.541 175.510 0.459 0.000 1.037 71 N CA 0.299 53.529 53.050 0.299 0.000 0.975 71 N CB 0.251 38.846 38.487 0.179 0.000 1.426 71 N HN 0.460 nan 8.380 nan 0.000 0.450 72 N N 2.044 120.936 118.700 0.321 0.000 2.426 72 N HA 0.176 4.914 4.740 -0.003 0.000 0.257 72 N C 0.942 176.569 175.510 0.195 0.000 1.002 72 N CA -0.096 53.148 53.050 0.324 0.000 0.942 72 N CB 1.537 40.174 38.487 0.251 0.000 1.112 72 N HN 0.114 nan 8.380 nan 0.000 0.499 73 L N 2.592 123.878 121.223 0.104 0.000 2.191 73 L HA -0.075 4.264 4.340 -0.003 0.000 0.212 73 L C 0.222 176.864 176.870 -0.380 0.000 1.103 73 L CA 1.089 55.694 54.840 -0.392 0.000 0.769 73 L CB -0.147 41.412 42.059 -0.833 0.000 0.908 73 L HN 0.498 nan 8.230 nan 0.000 0.438 74 F N -0.439 119.408 119.950 -0.171 0.000 2.942 74 F HA 0.416 4.941 4.527 -0.003 0.000 0.324 74 F C 0.414 176.198 175.800 -0.026 0.000 1.265 74 F CA -0.685 57.246 58.000 -0.114 0.000 1.255 74 F CB -0.416 38.505 39.000 -0.131 0.000 1.048 74 F HN -0.188 nan 8.300 nan 0.000 0.512 78 E N 1.315 121.509 120.200 -0.010 0.000 3.032 78 E HA 0.459 4.807 4.350 -0.003 0.000 0.229 78 E C 0.506 177.064 176.600 -0.069 0.000 0.857 78 E CA -0.964 55.423 56.400 -0.022 0.000 1.257 78 E CB 0.388 30.105 29.700 0.028 0.000 1.676 78 E HN 0.319 nan 8.360 nan 0.000 0.480 79 F N 0.840 120.794 119.950 0.005 0.000 2.280 79 F HA -0.298 4.227 4.527 -0.003 0.000 0.281 79 F C 0.906 176.707 175.800 0.002 0.000 0.973 79 F CA 0.323 58.324 58.000 0.003 0.000 1.457 79 F CB -1.267 37.733 39.000 0.000 0.000 1.151 79 F HN 0.159 nan 8.300 nan 0.000 0.605 80 A N 0.769 123.657 122.820 0.114 0.000 2.546 80 A HA 0.294 4.612 4.320 -0.003 0.000 0.243 80 A C 0.288 177.902 177.584 0.051 0.000 1.063 80 A CA 0.143 52.220 52.037 0.066 0.000 0.757 80 A CB 0.158 19.169 19.000 0.017 0.000 0.991 80 A HN 0.546 nan 8.150 nan 0.000 0.503 81 Q N 0.298 120.121 119.800 0.039 0.000 2.421 81 Q HA 0.668 5.006 4.340 -0.003 0.000 0.280 81 Q C -0.759 175.239 176.000 -0.003 0.000 1.085 81 Q CA -1.083 54.733 55.803 0.022 0.000 0.807 81 Q CB 2.321 31.079 28.738 0.035 0.000 1.405 81 Q HN 0.805 nan 8.270 nan 0.000 0.419 82 R N 0.568 121.060 120.500 -0.013 0.000 2.574 82 R HA 0.582 4.920 4.340 -0.003 0.000 0.288 82 R C -1.351 174.934 176.300 -0.025 0.000 1.004 82 R CA -0.559 55.524 56.100 -0.028 0.000 0.895 82 R CB 1.444 31.718 30.300 -0.043 0.000 1.191 82 R HN 0.445 nan 8.270 nan 0.000 0.444 83 R N 3.375 123.860 120.500 -0.026 0.000 2.854 83 R HA 0.543 4.882 4.340 -0.003 0.000 0.271 83 R C -0.533 175.746 176.300 -0.034 0.000 0.996 83 R CA -0.980 55.100 56.100 -0.033 0.000 0.961 83 R CB 1.717 31.996 30.300 -0.036 0.000 1.182 83 R HN 0.632 nan 8.270 nan 0.000 0.479 84 L N 0.676 121.872 121.223 -0.045 0.000 2.358 84 L HA 0.556 4.894 4.340 -0.003 0.000 0.268 84 L C -0.161 176.670 176.870 -0.065 0.000 1.032 84 L CA -1.172 53.646 54.840 -0.037 0.000 0.805 84 L CB 1.758 43.793 42.059 -0.040 0.000 1.253 84 L HN 0.126 nan 8.230 nan 0.000 0.452 85 V N 1.337 121.227 119.914 -0.040 0.000 2.547 85 V HA 0.344 4.462 4.120 -0.003 0.000 0.299 85 V C 0.681 176.719 176.094 -0.094 0.000 1.040 85 V CA -0.375 61.869 62.300 -0.093 0.000 0.913 85 V CB 1.747 33.503 31.823 -0.112 0.000 0.992 85 V HN 0.705 nan 8.190 nan 0.000 0.449 86 R N 1.222 121.625 120.500 -0.162 0.000 2.146 86 R HA 0.277 4.615 4.340 -0.003 0.000 0.206 86 R C 0.292 176.521 176.300 -0.118 0.000 1.049 86 R CA 0.469 56.476 56.100 -0.155 0.000 1.029 86 R CB 0.502 30.643 30.300 -0.265 0.000 0.949 86 R HN 0.661 nan 8.270 nan 0.000 0.471 87 Q N -0.075 119.635 119.800 -0.150 0.000 2.438 87 Q HA 0.173 4.511 4.340 -0.003 0.000 0.272 87 Q C -1.715 174.050 176.000 -0.391 0.000 0.994 87 Q CA -0.337 55.319 55.803 -0.245 0.000 0.887 87 Q CB 2.542 31.155 28.738 -0.208 0.000 1.432 87 Q HN 0.178 nan 8.270 nan 0.000 0.392 88 S N 1.126 116.550 115.700 -0.460 0.000 2.503 88 S HA 0.861 5.329 4.470 -0.003 0.000 0.301 88 S C -0.853 173.429 174.600 -0.531 0.000 1.087 88 S CA -0.545 57.462 58.200 -0.323 0.000 1.042 88 S CB 0.885 64.092 63.200 0.013 0.000 1.043 88 S HN 0.382 nan 8.310 nan 0.000 0.489 89 F N 0.562 120.659 119.950 0.245 0.000 2.577 89 F HA 0.516 5.041 4.527 -0.003 0.000 0.344 89 F C 0.433 176.452 175.800 0.366 0.000 1.145 89 F CA -0.848 57.324 58.000 0.287 0.000 0.996 89 F CB 1.515 40.671 39.000 0.260 0.000 1.248 89 F HN 0.463 nan 8.300 nan 0.000 0.447 90 R N 1.340 122.080 120.500 0.401 0.000 2.410 90 R HA 0.184 4.522 4.340 -0.003 0.000 0.288 90 R C 0.198 176.630 176.300 0.219 0.000 1.051 90 R CA -0.671 55.577 56.100 0.247 0.000 1.021 90 R CB 0.591 30.932 30.300 0.068 0.000 1.032 90 R HN 0.620 nan 8.270 nan 0.000 0.481 91 H N 5.262 124.260 119.070 -0.120 0.000 3.001 91 H HA -0.001 4.553 4.556 -0.003 0.000 0.334 91 H C -1.564 173.624 175.328 -0.233 0.000 1.034 91 H CA -1.134 54.534 56.048 -0.634 0.000 1.420 91 H CB 1.361 30.613 29.762 -0.850 0.000 1.405 91 H HN 0.473 nan 8.280 nan 0.000 0.593 92 P HA -0.163 nan 4.420 nan 0.000 0.216 92 P C 0.425 177.709 177.300 -0.027 0.000 1.150 92 P CA 1.311 64.268 63.100 -0.239 0.000 0.843 92 P CB 0.399 31.919 31.700 -0.299 0.000 0.787 93 D N -2.443 118.048 120.400 0.152 0.000 2.339 93 D HA -0.029 4.609 4.640 -0.003 0.000 0.217 93 D C 0.464 176.852 176.300 0.148 0.000 1.050 93 D CA -0.077 54.023 54.000 0.168 0.000 0.856 93 D CB -0.930 39.999 40.800 0.214 0.000 0.922 93 D HN 0.279 nan 8.370 nan 0.000 0.518 94 Y N 4.026 124.354 120.300 0.046 0.000 2.674 94 Y HA 0.188 4.736 4.550 -0.003 0.000 0.354 94 Y C -1.897 173.989 175.900 -0.023 0.000 1.089 94 Y CA -1.086 57.000 58.100 -0.023 0.000 1.444 94 Y CB -0.428 38.003 38.460 -0.049 0.000 1.187 94 Y HN -0.030 nan 8.280 nan 0.000 0.523 95 P HA -0.201 nan 4.420 nan 0.000 0.209 95 P C -1.110 176.180 177.300 -0.017 0.000 1.200 95 P CA 0.122 63.210 63.100 -0.020 0.000 0.937 95 P CB -0.973 30.710 31.700 -0.028 0.000 0.472 96 V N 1.018 120.922 119.914 -0.017 0.000 2.439 96 V HA 0.343 4.461 4.120 -0.003 0.000 0.271 96 V C 1.003 177.082 176.094 -0.024 0.000 1.040 96 V CA -0.202 62.094 62.300 -0.007 0.000 1.002 96 V CB 0.532 32.347 31.823 -0.012 0.000 1.000 96 V HN 0.778 nan 8.190 nan 0.000 0.477 97 H N 4.871 123.881 119.070 -0.100 0.000 2.886 97 H HA 0.477 5.032 4.556 -0.003 0.000 0.329 97 H C -0.112 175.157 175.328 -0.099 0.000 1.044 97 H CA 0.898 56.864 56.048 -0.137 0.000 1.456 97 H CB 0.698 30.405 29.762 -0.091 0.000 1.464 97 H HN 1.106 nan 8.280 nan 0.000 0.573 98 D N 1.134 121.127 120.400 -0.678 0.000 2.744 98 D HA 0.140 4.778 4.640 -0.003 0.000 0.304 98 D C -0.286 175.802 176.300 -0.354 0.000 1.179 98 D CA -0.694 53.020 54.000 -0.476 0.000 1.024 98 D CB 0.516 41.183 40.800 -0.221 0.000 1.453 98 D HN 0.754 nan 8.370 nan 0.000 0.529 99 H N -1.251 117.705 119.070 -0.190 0.000 2.520 99 H HA 0.296 4.850 4.556 -0.003 0.000 0.284 99 H C 0.087 175.432 175.328 0.028 0.000 1.037 99 H CA -0.381 55.670 56.048 0.005 0.000 1.168 99 H CB 0.484 30.290 29.762 0.073 0.000 1.497 99 H HN 0.402 nan 8.280 nan 0.000 0.547 100 S N 1.002 116.761 115.700 0.099 0.000 2.565 100 S HA 0.004 4.472 4.470 -0.003 0.000 0.276 100 S C 0.761 175.414 174.600 0.089 0.000 1.326 100 S CA -0.731 57.516 58.200 0.078 0.000 1.045 100 S CB 0.714 63.934 63.200 0.035 0.000 0.918 100 S HN 0.535 nan 8.310 nan 0.000 0.505 101 N N 0.117 118.837 118.700 0.033 0.000 2.776 101 N HA -0.171 4.568 4.740 -0.003 0.000 0.250 101 N C -0.874 174.532 175.510 -0.173 0.000 1.112 101 N CA 1.123 54.081 53.050 -0.154 0.000 0.733 101 N CB -1.525 36.903 38.487 -0.098 0.000 1.097 101 N HN 0.897 nan 8.380 nan 0.000 0.558 102 D N 1.074 121.396 120.400 -0.130 0.000 2.600 102 D HA 0.383 5.021 4.640 -0.003 0.000 0.226 102 D C -0.511 175.595 176.300 -0.323 0.000 1.119 102 D CA 0.176 54.023 54.000 -0.255 0.000 1.051 102 D CB -0.237 40.527 40.800 -0.059 0.000 1.106 102 D HN 0.251 nan 8.370 nan 0.000 0.491 103 L N 2.330 123.338 121.223 -0.360 0.000 2.422 103 L HA 0.576 4.914 4.340 -0.003 0.000 0.264 103 L C -0.842 176.018 176.870 -0.017 0.000 0.984 103 L CA -0.571 54.139 54.840 -0.217 0.000 0.819 103 L CB 2.085 43.916 42.059 -0.380 0.000 1.330 103 L HN 0.218 nan 8.230 nan 0.000 0.410 104 M N 3.965 123.635 119.600 0.117 0.000 2.322 104 M HA 0.545 5.023 4.480 -0.003 0.000 0.286 104 M C -2.106 174.364 176.300 0.283 0.000 1.111 104 M CA -0.407 55.044 55.300 0.252 0.000 0.941 104 M CB 1.801 34.488 32.600 0.146 0.000 1.671 104 M HN 0.449 nan 8.290 nan 0.000 0.470 105 L N 5.320 126.782 121.223 0.400 0.000 2.289 105 L HA 0.569 4.907 4.340 -0.003 0.000 0.285 105 L C -1.185 175.915 176.870 0.384 0.000 1.049 105 L CA -0.588 54.486 54.840 0.390 0.000 0.804 105 L CB 1.603 43.891 42.059 0.381 0.000 1.195 105 L HN 0.672 nan 8.230 nan 0.000 0.428 106 L N 3.528 124.888 121.223 0.229 0.000 2.298 106 L HA 0.382 4.720 4.340 -0.003 0.000 0.284 106 L C -0.239 176.617 176.870 -0.024 0.000 1.013 106 L CA -0.483 54.359 54.840 0.003 0.000 0.824 106 L CB 1.127 43.067 42.059 -0.197 0.000 1.221 106 L HN 0.569 nan 8.230 nan 0.000 0.418 107 H N 4.812 123.675 119.070 -0.345 0.000 2.705 107 H HA 0.378 4.933 4.556 -0.003 0.000 0.291 107 H C -0.472 174.567 175.328 -0.482 0.000 1.085 107 H CA -0.888 54.667 56.048 -0.820 0.000 1.357 107 H CB 0.807 30.086 29.762 -0.805 0.000 1.419 107 H HN 0.479 nan 8.280 nan 0.000 0.462 108 L N 3.956 124.973 121.223 -0.343 0.000 2.426 108 L HA -0.040 4.298 4.340 -0.003 0.000 0.271 108 L C 1.924 178.598 176.870 -0.327 0.000 1.169 108 L CA -0.178 54.508 54.840 -0.257 0.000 0.836 108 L CB 1.223 43.188 42.059 -0.156 0.000 1.112 108 L HN 0.737 nan 8.230 nan 0.000 0.465 109 S N 2.140 117.705 115.700 -0.225 0.000 2.359 109 S HA -0.201 4.267 4.470 -0.003 0.000 0.223 109 S C 0.425 174.919 174.600 -0.177 0.000 1.039 109 S CA 1.346 59.431 58.200 -0.192 0.000 1.042 109 S CB -0.365 62.764 63.200 -0.117 0.000 0.915 109 S HN 0.805 nan 8.310 nan 0.000 0.439 110 E N 0.369 120.490 120.200 -0.132 0.000 2.331 110 E HA 0.657 5.006 4.350 -0.003 0.000 0.275 110 E C -3.417 173.141 176.600 -0.070 0.000 0.895 110 E CA -2.774 53.569 56.400 -0.094 0.000 0.753 110 E CB 1.323 30.986 29.700 -0.062 0.000 1.216 110 E HN 0.018 nan 8.360 nan 0.000 0.434 111 P HA 0.034 nan 4.420 nan 0.000 0.266 111 P C -0.679 176.621 177.300 -0.001 0.000 1.193 111 P CA 0.141 63.232 63.100 -0.014 0.000 0.770 111 P CB 0.517 32.224 31.700 0.012 0.000 0.836 112 A N 2.528 125.357 122.820 0.015 0.000 2.371 112 A HA 0.152 4.471 4.320 -0.003 0.000 0.257 112 A C 0.134 177.737 177.584 0.030 0.000 1.089 112 A CA -0.345 51.706 52.037 0.025 0.000 0.794 112 A CB -0.108 18.916 19.000 0.039 0.000 1.029 112 A HN 0.485 nan 8.150 nan 0.000 0.488 113 D N 1.693 122.112 120.400 0.031 0.000 2.351 113 D HA 0.183 4.821 4.640 -0.003 0.000 0.251 113 D C -0.218 176.099 176.300 0.029 0.000 1.137 113 D CA 0.199 54.220 54.000 0.034 0.000 0.879 113 D CB 0.959 41.785 40.800 0.043 0.000 1.181 113 D HN 0.209 nan 8.370 nan 0.000 0.448 114 I N 3.204 123.788 120.570 0.024 0.000 2.281 114 I HA 0.044 4.212 4.170 -0.003 0.000 0.293 114 I C 1.244 177.355 176.117 -0.011 0.000 1.085 114 I CA -0.047 61.258 61.300 0.008 0.000 1.257 114 I CB -0.187 37.825 38.000 0.020 0.000 1.430 114 I HN 0.306 nan 8.210 nan 0.000 0.489 115 T N 1.293 115.815 114.554 -0.054 0.000 2.804 115 T HA 0.527 4.875 4.350 -0.003 0.000 0.272 115 T C 1.186 175.709 174.700 -0.294 0.000 0.986 115 T CA -0.201 61.839 62.100 -0.100 0.000 0.999 115 T CB 1.486 70.352 68.868 -0.004 0.000 1.307 115 T HN 0.485 nan 8.240 nan 0.000 0.586 116 G N -1.301 107.194 108.800 -0.508 0.000 2.776 116 G HA2 0.345 4.303 3.960 -0.003 0.000 0.209 116 G HA3 0.345 4.303 3.960 -0.003 0.000 0.209 116 G C 0.957 175.153 174.900 -1.172 0.000 1.145 116 G CA 0.316 44.997 45.100 -0.699 0.000 0.791 116 G HN 1.102 nan 8.290 nan 0.000 0.530 117 G N -1.209 106.801 108.800 -1.317 0.000 2.801 117 G HA2 0.360 4.318 3.960 -0.003 0.000 0.213 117 G HA3 0.360 4.318 3.960 -0.003 0.000 0.213 117 G C -0.386 174.311 174.900 -0.339 0.000 1.052 117 G CA 0.131 44.724 45.100 -0.846 0.000 0.868 117 G HN 0.195 nan 8.290 nan 0.000 0.589 118 V N 1.885 121.643 119.914 -0.261 0.000 2.482 118 V HA 0.574 4.692 4.120 -0.003 0.000 0.295 118 V C -0.945 175.111 176.094 -0.063 0.000 1.026 118 V CA -0.695 61.545 62.300 -0.099 0.000 0.856 118 V CB 1.740 33.552 31.823 -0.019 0.000 1.001 118 V HN 0.116 nan 8.190 nan 0.000 0.424 119 K N 3.054 123.451 120.400 -0.005 0.000 2.536 119 K HA 0.663 4.981 4.320 -0.003 0.000 0.269 119 K C -0.889 175.823 176.600 0.188 0.000 0.965 119 K CA -0.741 55.590 56.287 0.073 0.000 0.860 119 K CB 2.897 35.448 32.500 0.085 0.000 1.423 119 K HN 0.501 nan 8.250 nan 0.000 0.438 120 V N -1.012 119.006 119.914 0.174 0.000 2.997 120 V HA 0.650 4.768 4.120 -0.003 0.000 0.311 120 V C 0.041 176.250 176.094 0.192 0.000 1.066 120 V CA -0.680 61.729 62.300 0.182 0.000 1.039 120 V CB 1.293 33.182 31.823 0.111 0.000 1.081 120 V HN 0.803 nan 8.190 nan 0.000 0.467 121 I N 0.666 121.286 120.570 0.083 0.000 2.846 121 I HA 0.551 4.719 4.170 -0.003 0.000 0.307 121 I C -0.581 175.464 176.117 -0.119 0.000 1.053 121 I CA -0.653 60.560 61.300 -0.145 0.000 1.050 121 I CB 2.019 39.681 38.000 -0.564 0.000 1.239 121 I HN 0.770 nan 8.210 nan 0.000 0.439 122 D N 5.655 125.967 120.400 -0.147 0.000 2.312 122 D HA 0.349 4.987 4.640 -0.003 0.000 0.248 122 D C -0.249 175.990 176.300 -0.102 0.000 1.086 122 D CA -0.083 53.858 54.000 -0.098 0.000 0.948 122 D CB 1.666 42.417 40.800 -0.081 0.000 1.162 122 D HN 0.363 nan 8.370 nan 0.000 0.446 123 L N 2.163 123.344 121.223 -0.070 0.000 2.452 123 L HA 0.212 4.550 4.340 -0.003 0.000 0.267 123 L C -1.746 175.090 176.870 -0.056 0.000 1.188 123 L CA -1.336 53.471 54.840 -0.054 0.000 0.821 123 L CB 0.436 42.471 42.059 -0.041 0.000 1.102 123 L HN 0.176 nan 8.230 nan 0.000 0.470 124 P HA 0.183 nan 4.420 nan 0.000 0.277 124 P C -0.857 176.423 177.300 -0.034 0.000 1.240 124 P CA -0.301 62.773 63.100 -0.044 0.000 0.798 124 P CB 1.258 32.938 31.700 -0.035 0.000 0.979 129 E N 3.024 123.209 120.200 -0.026 0.000 2.376 129 E HA 0.126 4.474 4.350 -0.003 0.000 0.266 129 E C -2.003 174.583 176.600 -0.023 0.000 1.009 129 E CA -1.275 55.111 56.400 -0.024 0.000 0.902 129 E CB 0.329 30.015 29.700 -0.024 0.000 0.972 129 E HN 0.252 nan 8.360 nan 0.000 0.439 130 P HA 0.120 nan 4.420 nan 0.000 0.271 130 P C -0.676 176.613 177.300 -0.018 0.000 1.218 130 P CA -0.044 63.041 63.100 -0.024 0.000 0.780 130 P CB 0.733 32.417 31.700 -0.026 0.000 0.901 131 K N 1.435 121.825 120.400 -0.016 0.000 2.234 131 K HA 0.311 4.629 4.320 -0.003 0.000 0.277 131 K C -0.392 176.209 176.600 0.001 0.000 1.038 131 K CA -0.867 55.416 56.287 -0.008 0.000 0.888 131 K CB 0.952 33.449 32.500 -0.006 0.000 1.091 131 K HN 0.195 nan 8.250 nan 0.000 0.467 132 V N 2.774 122.691 119.914 0.005 0.000 2.720 132 V HA 0.004 4.122 4.120 -0.003 0.000 0.307 132 V C 1.468 177.581 176.094 0.032 0.000 1.071 132 V CA 1.682 63.993 62.300 0.017 0.000 1.199 132 V CB 0.515 32.346 31.823 0.013 0.000 0.900 132 V HN 1.176 nan 8.190 nan 0.000 0.494 133 G N 3.460 112.296 108.800 0.060 0.000 2.217 133 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.246 133 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.246 133 G C 0.426 175.409 174.900 0.137 0.000 0.990 133 G CA 0.309 45.474 45.100 0.108 0.000 0.627 133 G HN 1.384 nan 8.290 nan 0.000 0.522 134 S N 0.060 115.793 115.700 0.056 0.000 2.576 134 S HA 0.528 4.996 4.470 -0.003 0.000 0.272 134 S C 0.285 174.857 174.600 -0.048 0.000 1.352 134 S CA 0.887 59.091 58.200 0.007 0.000 1.021 134 S CB 1.408 64.597 63.200 -0.019 0.000 0.887 134 S HN 0.608 nan 8.310 nan 0.000 0.542 135 T N 2.247 116.734 114.554 -0.111 0.000 2.771 135 T HA 0.494 4.842 4.350 -0.003 0.000 0.291 135 T C -0.277 174.325 174.700 -0.165 0.000 0.954 135 T CA -0.410 61.545 62.100 -0.242 0.000 1.045 135 T CB -0.286 68.433 68.868 -0.249 0.000 0.917 135 T HN 0.792 nan 8.240 nan 0.000 0.484 136 c N 3.775 122.261 118.600 -0.190 0.000 2.614 136 c HA 0.791 5.359 4.570 -0.003 0.000 0.320 136 c C -0.112 173.905 174.090 -0.122 0.000 1.200 136 c CA -1.144 55.097 56.329 -0.146 0.000 1.700 136 c CB 0.851 43.254 42.510 -0.179 0.000 2.275 136 c HN 0.907 nan 8.230 nan 0.000 0.492 137 L N 2.201 123.369 121.223 -0.091 0.000 2.346 137 L HA 0.901 5.240 4.340 -0.003 0.000 0.274 137 L C -0.271 176.556 176.870 -0.071 0.000 1.007 137 L CA 0.048 54.853 54.840 -0.059 0.000 0.818 137 L CB 1.378 43.436 42.059 -0.003 0.000 1.284 137 L HN 0.894 nan 8.230 nan 0.000 0.424 138 A N 2.665 125.443 122.820 -0.071 0.000 2.435 138 A HA 0.875 5.193 4.320 -0.003 0.000 0.304 138 A C -0.964 176.577 177.584 -0.072 0.000 1.064 138 A CA -0.170 51.841 52.037 -0.043 0.000 0.727 138 A CB 1.778 20.774 19.000 -0.007 0.000 1.284 138 A HN 0.779 nan 8.150 nan 0.000 0.415 139 S N 0.117 115.780 115.700 -0.062 0.000 2.599 139 S HA 0.993 5.461 4.470 -0.003 0.000 0.287 139 S C -0.155 174.345 174.600 -0.165 0.000 1.105 139 S CA -0.248 57.859 58.200 -0.155 0.000 0.899 139 S CB 1.780 64.880 63.200 -0.167 0.000 1.100 139 S HN 2.464 nan 8.310 nan 0.000 0.482 140 G N -0.449 108.171 108.800 -0.301 0.000 2.328 140 G HA2 0.400 4.358 3.960 -0.003 0.000 0.295 140 G HA3 0.400 4.358 3.960 -0.003 0.000 0.295 140 G C -1.266 173.469 174.900 -0.276 0.000 1.413 140 G CA -0.785 44.170 45.100 -0.241 0.000 0.817 140 G HN 0.648 nan 8.290 nan 0.000 0.546 141 W N 0.912 122.246 121.300 0.057 0.000 2.991 141 W HA 0.357 5.015 4.660 -0.003 0.000 0.391 141 W C 1.179 177.750 176.519 0.086 0.000 1.054 141 W CA -0.091 57.302 57.345 0.080 0.000 1.856 141 W CB 0.905 30.416 29.460 0.084 0.000 1.132 141 W HN 0.830 nan 8.180 nan 0.000 0.601 142 G N 0.832 109.775 108.800 0.239 0.000 2.683 142 G HA2 0.024 3.982 3.960 -0.003 0.000 0.260 142 G HA3 0.024 3.982 3.960 -0.003 0.000 0.260 142 G C 0.128 175.109 174.900 0.136 0.000 1.238 142 G CA -0.262 44.938 45.100 0.167 0.000 0.934 142 G HN -0.070 nan 8.290 nan 0.000 0.534 143 S N -1.080 114.685 115.700 0.108 0.000 2.575 143 S HA 0.136 4.604 4.470 -0.003 0.000 0.295 143 S C 1.798 176.438 174.600 0.068 0.000 1.267 143 S CA 0.447 58.700 58.200 0.089 0.000 1.074 143 S CB 0.254 63.498 63.200 0.073 0.000 0.829 143 S HN 0.853 nan 8.310 nan 0.000 0.497 144 T N 1.629 116.223 114.554 0.067 0.000 3.081 144 T HA 0.141 4.490 4.350 -0.003 0.000 0.250 144 T C 0.489 175.215 174.700 0.042 0.000 1.100 144 T CA -0.196 61.934 62.100 0.050 0.000 1.038 144 T CB -0.109 68.791 68.868 0.053 0.000 0.962 144 T HN 0.510 nan 8.240 nan 0.000 0.516 145 N N 1.970 120.696 118.700 0.044 0.000 2.417 145 N HA 0.258 4.996 4.740 -0.003 0.000 0.274 145 N C -2.208 173.325 175.510 0.038 0.000 0.987 145 N CA -2.094 50.979 53.050 0.038 0.000 0.912 145 N CB 2.683 41.191 38.487 0.036 0.000 1.177 145 N HN -0.067 nan 8.380 nan 0.000 0.490 146 P HA -0.045 nan 4.420 nan 0.000 0.223 146 P C 0.847 178.166 177.300 0.032 0.000 1.151 146 P CA 0.949 64.069 63.100 0.034 0.000 0.787 146 P CB 0.382 32.101 31.700 0.032 0.000 0.788 147 S N -1.392 114.326 115.700 0.031 0.000 2.499 147 S HA 0.066 4.534 4.470 -0.003 0.000 0.225 147 S C 0.813 175.432 174.600 0.032 0.000 1.050 147 S CA -0.314 57.904 58.200 0.029 0.000 0.928 147 S CB -0.340 62.875 63.200 0.025 0.000 0.803 147 S HN 0.289 nan 8.310 nan 0.000 0.506 148 E N 0.308 120.528 120.200 0.035 0.000 2.369 148 E HA 0.443 4.791 4.350 -0.003 0.000 0.270 148 E C -1.223 175.405 176.600 0.046 0.000 0.909 148 E CA -1.122 55.301 56.400 0.038 0.000 0.775 148 E CB 1.065 30.785 29.700 0.034 0.000 1.270 148 E HN -0.035 nan 8.360 nan 0.000 0.445 149 M N 2.561 122.192 119.600 0.053 0.000 2.193 149 M HA 0.169 4.647 4.480 -0.003 0.000 0.342 149 M C -1.129 175.215 176.300 0.073 0.000 1.413 149 M CA -0.341 54.999 55.300 0.066 0.000 1.191 149 M CB 0.476 33.119 32.600 0.071 0.000 1.633 149 M HN 0.418 nan 8.290 nan 0.000 0.458 150 V N 5.955 125.918 119.914 0.082 0.000 2.349 150 V HA 0.289 4.408 4.120 -0.003 0.000 0.284 150 V C 0.191 176.367 176.094 0.136 0.000 1.014 150 V CA -1.028 61.327 62.300 0.092 0.000 0.826 150 V CB 1.162 33.025 31.823 0.067 0.000 1.009 150 V HN 0.512 nan 8.190 nan 0.000 0.431 151 V N 3.556 123.576 119.914 0.176 0.000 2.585 151 V HA 0.123 4.241 4.120 -0.003 0.000 0.296 151 V C 0.917 177.209 176.094 0.330 0.000 1.035 151 V CA 0.607 63.059 62.300 0.253 0.000 1.084 151 V CB 1.561 33.547 31.823 0.271 0.000 0.953 151 V HN 0.924 nan 8.190 nan 0.000 0.483 152 S N 3.139 119.055 115.700 0.361 0.000 2.475 152 S HA 0.313 4.781 4.470 -0.003 0.000 0.281 152 S C 0.849 175.825 174.600 0.626 0.000 1.198 152 S CA -0.589 57.845 58.200 0.391 0.000 1.063 152 S CB 0.429 63.794 63.200 0.274 0.000 0.972 152 S HN 0.777 nan 8.310 nan 0.000 0.486 153 H N 2.444 121.673 119.070 0.265 0.000 2.363 153 H HA 0.160 4.714 4.556 -0.003 0.000 0.301 153 H C 0.189 175.828 175.328 0.518 0.000 1.074 153 H CA 1.014 57.288 56.048 0.377 0.000 1.354 153 H CB -0.090 29.631 29.762 -0.069 0.000 1.397 153 H HN 0.547 nan 8.280 nan 0.000 0.516 154 D N 0.803 121.501 120.400 0.497 0.000 2.255 154 D HA 0.094 4.732 4.640 -0.003 0.000 0.249 154 D C 0.176 176.629 176.300 0.255 0.000 1.078 154 D CA -0.620 53.611 54.000 0.385 0.000 0.896 154 D CB 1.665 42.588 40.800 0.206 0.000 1.194 154 D HN -0.021 nan 8.370 nan 0.000 0.429 155 L N 2.741 123.987 121.223 0.039 0.000 2.499 155 L HA -0.003 4.335 4.340 -0.003 0.000 0.273 155 L C -0.073 176.630 176.870 -0.278 0.000 1.195 155 L CA 0.543 55.037 54.840 -0.576 0.000 0.882 155 L CB 0.189 41.893 42.059 -0.592 0.000 1.133 155 L HN 0.167 nan 8.230 nan 0.000 0.483 156 Q N 3.926 123.538 119.800 -0.313 0.000 2.266 156 Q HA 0.454 4.792 4.340 -0.003 0.000 0.261 156 Q C -1.070 174.739 176.000 -0.319 0.000 0.985 156 Q CA -0.328 55.336 55.803 -0.231 0.000 0.873 156 Q CB 1.954 30.602 28.738 -0.149 0.000 1.306 156 Q HN 0.716 nan 8.270 nan 0.000 0.447 157 c N 0.983 119.300 118.600 -0.470 0.000 2.563 157 c HA 0.790 5.359 4.570 -0.003 0.000 0.314 157 c C -0.433 173.159 174.090 -0.830 0.000 1.199 157 c CA -0.689 55.279 56.329 -0.603 0.000 1.564 157 c CB 1.918 44.039 42.510 -0.648 0.000 2.173 157 c HN 0.611 nan 8.230 nan 0.000 0.485 158 V N 3.672 123.319 119.914 -0.446 0.000 2.808 158 V HA 0.502 4.620 4.120 -0.003 0.000 0.308 158 V C -1.129 174.909 176.094 -0.093 0.000 1.099 158 V CA -0.409 61.739 62.300 -0.255 0.000 0.920 158 V CB 2.272 34.020 31.823 -0.124 0.000 1.014 158 V HN 1.005 nan 8.190 nan 0.000 0.425 159 N N 6.126 124.835 118.700 0.016 0.000 2.422 159 N HA 0.705 5.443 4.740 -0.003 0.000 0.266 159 N C -0.289 175.206 175.510 -0.026 0.000 1.007 159 N CA -0.426 52.625 53.050 0.002 0.000 0.941 159 N CB 1.267 39.782 38.487 0.046 0.000 1.115 159 N HN 0.732 nan 8.380 nan 0.000 0.492 160 I N -2.050 118.474 120.570 -0.076 0.000 3.522 160 I HA 0.609 4.777 4.170 -0.003 0.000 0.292 160 I C -0.734 175.272 176.117 -0.184 0.000 1.147 160 I CA -1.029 60.251 61.300 -0.033 0.000 1.032 160 I CB 1.528 39.545 38.000 0.028 0.000 1.337 160 I HN 0.308 nan 8.210 nan 0.000 0.496 161 H N 0.573 119.638 119.070 -0.008 0.000 2.569 161 H HA 0.563 5.117 4.556 -0.003 0.000 0.357 161 H C -1.111 174.203 175.328 -0.024 0.000 1.153 161 H CA -0.615 55.425 56.048 -0.013 0.000 1.193 161 H CB 2.085 31.849 29.762 0.004 0.000 1.602 161 H HN 0.478 nan 8.280 nan 0.000 0.523 162 L N 3.787 125.058 121.223 0.081 0.000 2.315 162 L HA 0.259 4.597 4.340 -0.003 0.000 0.283 162 L C -1.212 175.701 176.870 0.072 0.000 1.089 162 L CA 0.273 55.135 54.840 0.035 0.000 0.833 162 L CB -0.590 41.464 42.059 -0.008 0.000 1.170 162 L HN 0.462 nan 8.230 nan 0.000 0.442 163 L N 3.065 124.330 121.223 0.068 0.000 2.365 163 L HA 0.476 4.814 4.340 -0.003 0.000 0.267 163 L C 0.701 177.596 176.870 0.041 0.000 1.033 163 L CA -0.804 54.071 54.840 0.058 0.000 0.802 163 L CB 1.543 43.643 42.059 0.068 0.000 1.267 163 L HN 0.649 nan 8.230 nan 0.000 0.457 164 S N 0.257 115.975 115.700 0.030 0.000 2.562 164 S HA 0.031 4.499 4.470 -0.003 0.000 0.281 164 S C 0.960 175.569 174.600 0.014 0.000 1.333 164 S CA -0.439 57.770 58.200 0.015 0.000 1.052 164 S CB 0.437 63.644 63.200 0.010 0.000 0.884 164 S HN 0.597 nan 8.310 nan 0.000 0.506 165 N N 2.742 121.433 118.700 -0.015 0.000 2.364 165 N HA -0.089 4.649 4.740 -0.003 0.000 0.183 165 N C 1.551 177.010 175.510 -0.085 0.000 1.022 165 N CA 0.863 53.887 53.050 -0.044 0.000 0.883 165 N CB -0.202 38.234 38.487 -0.086 0.000 0.965 165 N HN 0.811 nan 8.380 nan 0.000 0.438 166 E N 0.401 120.563 120.200 -0.063 0.000 2.204 166 E HA -0.173 4.175 4.350 -0.003 0.000 0.195 166 E C 0.873 177.570 176.600 0.161 0.000 0.990 166 E CA 0.865 57.269 56.400 0.005 0.000 0.821 166 E CB 0.234 29.961 29.700 0.046 0.000 0.750 166 E HN 0.153 nan 8.360 nan 0.000 0.477 167 K N -0.170 120.292 120.400 0.102 0.000 2.217 167 K HA -0.003 4.316 4.320 -0.003 0.000 0.202 167 K C 0.664 177.343 176.600 0.133 0.000 1.051 167 K CA 0.236 56.589 56.287 0.110 0.000 0.952 167 K CB -0.326 32.219 32.500 0.075 0.000 0.736 167 K HN 0.091 nan 8.250 nan 0.000 0.453 168 c N 1.693 120.375 118.600 0.136 0.000 2.255 168 c HA 0.250 4.818 4.570 -0.003 0.000 0.326 168 c C 2.054 176.286 174.090 0.235 0.000 1.258 168 c CA -0.983 55.428 56.329 0.137 0.000 1.676 168 c CB -0.570 41.998 42.510 0.096 0.000 2.314 168 c HN 0.287 nan 8.230 nan 0.000 0.509 169 I N 2.862 123.564 120.570 0.221 0.000 2.361 169 I HA -0.119 4.049 4.170 -0.003 0.000 0.251 169 I C 2.065 178.342 176.117 0.267 0.000 1.133 169 I CA 1.759 63.209 61.300 0.250 0.000 1.413 169 I CB -0.073 37.963 38.000 0.059 0.000 1.073 169 I HN 0.704 nan 8.210 nan 0.000 0.424 170 E N -0.424 119.863 120.200 0.145 0.000 2.153 170 E HA -0.212 4.136 4.350 -0.003 0.000 0.194 170 E C 2.136 178.790 176.600 0.090 0.000 0.988 170 E CA 1.714 58.166 56.400 0.085 0.000 0.811 170 E CB -0.537 29.187 29.700 0.041 0.000 0.746 170 E HN 0.655 nan 8.360 nan 0.000 0.466 171 T N -2.186 112.415 114.554 0.078 0.000 3.072 171 T HA -0.137 4.212 4.350 -0.003 0.000 0.266 171 T C 1.373 176.021 174.700 -0.088 0.000 1.127 171 T CA 0.650 62.730 62.100 -0.033 0.000 1.107 171 T CB -0.357 68.438 68.868 -0.121 0.000 0.910 171 T HN 0.202 nan 8.240 nan 0.000 0.513 172 Y N 1.389 121.687 120.300 -0.003 0.000 2.544 172 Y HA 0.257 4.805 4.550 -0.003 0.000 0.286 172 Y C 1.097 176.990 175.900 -0.011 0.000 1.141 172 Y CA -0.170 57.926 58.100 -0.006 0.000 1.299 172 Y CB 0.103 38.559 38.460 -0.006 0.000 1.030 172 Y HN 0.044 nan 8.280 nan 0.000 0.543 173 K N 1.458 121.927 120.400 0.115 0.000 2.295 173 K HA 0.003 4.321 4.320 -0.003 0.000 0.270 173 K C 0.338 176.953 176.600 0.025 0.000 1.011 173 K CA -0.050 56.270 56.287 0.056 0.000 0.953 173 K CB 0.447 32.962 32.500 0.025 0.000 0.956 173 K HN 0.155 nan 8.250 nan 0.000 0.477 174 D N 1.522 121.932 120.400 0.017 0.000 3.910 174 D HA -0.321 4.317 4.640 -0.003 0.000 0.153 174 D C 0.030 176.329 176.300 -0.003 0.000 0.802 174 D CA 1.805 55.806 54.000 0.003 0.000 1.009 174 D CB -0.563 40.233 40.800 -0.007 0.000 0.453 174 D HN 0.789 nan 8.370 nan 0.000 0.422 175 N N -0.257 118.434 118.700 -0.014 0.000 2.451 175 N HA 0.222 4.960 4.740 -0.003 0.000 0.271 175 N C 1.045 176.536 175.510 -0.032 0.000 1.410 175 N CA 0.311 53.345 53.050 -0.026 0.000 0.884 175 N CB 1.419 39.888 38.487 -0.029 0.000 1.332 175 N HN 0.206 nan 8.380 nan 0.000 0.498 176 V N -2.810 117.091 119.914 -0.023 0.000 3.078 176 V HA -0.152 3.966 4.120 -0.003 0.000 0.265 176 V C 2.181 178.260 176.094 -0.025 0.000 1.122 176 V CA 1.779 64.070 62.300 -0.016 0.000 1.141 176 V CB -0.591 31.232 31.823 -0.001 0.000 0.735 176 V HN 0.289 nan 8.190 nan 0.000 0.498 177 T N 0.571 115.094 114.554 -0.051 0.000 2.699 177 T HA -0.288 4.060 4.350 -0.003 0.000 0.268 177 T C 1.586 176.255 174.700 -0.052 0.000 1.036 177 T CA 2.412 64.468 62.100 -0.074 0.000 1.147 177 T CB -0.623 68.168 68.868 -0.128 0.000 0.862 177 T HN 0.661 nan 8.240 nan 0.000 0.446 178 D N 0.365 120.730 120.400 -0.058 0.000 2.157 178 D HA -0.117 4.521 4.640 -0.003 0.000 0.191 178 D C 1.816 178.074 176.300 -0.071 0.000 1.004 178 D CA 1.920 55.879 54.000 -0.068 0.000 0.854 178 D CB -0.352 40.402 40.800 -0.076 0.000 0.936 178 D HN 0.533 nan 8.370 nan 0.000 0.446 179 V N -2.532 117.353 119.914 -0.048 0.000 3.421 179 V HA 0.322 4.440 4.120 -0.003 0.000 0.316 179 V C 0.347 176.510 176.094 0.115 0.000 1.347 179 V CA -0.218 62.076 62.300 -0.010 0.000 1.183 179 V CB -0.505 31.321 31.823 0.006 0.000 1.092 179 V HN -0.040 nan 8.190 nan 0.000 0.433 180 M N 0.878 120.521 119.600 0.070 0.000 2.530 180 M HA 0.642 5.120 4.480 -0.003 0.000 0.307 180 M C -1.185 175.167 176.300 0.086 0.000 1.161 180 M CA -0.459 54.900 55.300 0.097 0.000 0.903 180 M CB 3.021 35.663 32.600 0.069 0.000 1.711 180 M HN 0.087 nan 8.290 nan 0.000 0.451 181 L N 0.731 122.035 121.223 0.135 0.000 2.319 181 L HA 0.697 5.036 4.340 -0.003 0.000 0.267 181 L C -1.025 175.961 176.870 0.193 0.000 1.011 181 L CA -0.838 54.079 54.840 0.128 0.000 0.818 181 L CB 2.306 44.435 42.059 0.115 0.000 1.316 181 L HN 0.736 nan 8.230 nan 0.000 0.432 182 c N 2.124 120.819 118.600 0.157 0.000 2.364 182 c HA 0.925 5.493 4.570 -0.003 0.000 0.324 182 c C -0.251 173.941 174.090 0.171 0.000 1.234 182 c CA -0.226 56.209 56.329 0.177 0.000 1.417 182 c CB 0.087 42.658 42.510 0.101 0.000 2.101 182 c HN 0.887 nan 8.230 nan 0.000 0.466 183 A N 4.355 127.331 122.820 0.260 0.000 2.572 183 A HA 1.029 5.347 4.320 -0.003 0.000 0.295 183 A C -0.057 177.656 177.584 0.215 0.000 1.072 183 A CA 0.344 52.476 52.037 0.158 0.000 0.691 183 A CB 1.317 20.280 19.000 -0.061 0.000 1.291 183 A HN 2.417 nan 8.150 nan 0.000 0.404 184 G N -0.187 108.700 108.800 0.146 0.000 2.347 184 G HA2 0.403 4.362 3.960 -0.003 0.000 0.224 184 G HA3 0.403 4.362 3.960 -0.003 0.000 0.224 184 G C -0.594 174.385 174.900 0.132 0.000 1.318 184 G CA 0.421 45.605 45.100 0.139 0.000 1.016 184 G HN 0.690 nan 8.290 nan 0.000 0.469 185 E N -0.828 119.435 120.200 0.106 0.000 3.260 185 E HA 0.411 4.759 4.350 -0.003 0.000 0.236 185 E C 1.199 177.831 176.600 0.054 0.000 1.120 185 E CA 0.513 56.963 56.400 0.082 0.000 0.889 185 E CB -0.369 29.386 29.700 0.091 0.000 3.210 185 E HN 0.867 nan 8.360 nan 0.000 0.577 186 G N -1.411 107.413 108.800 0.040 0.000 2.568 186 G HA2 0.427 4.385 3.960 -0.003 0.000 0.293 186 G HA3 0.427 4.385 3.960 -0.003 0.000 0.293 186 G C 0.665 175.593 174.900 0.046 0.000 1.347 186 G CA 0.301 45.427 45.100 0.043 0.000 1.039 186 G HN 0.515 nan 8.290 nan 0.000 0.523 187 G N -1.370 107.456 108.800 0.044 0.000 2.268 187 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.240 187 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.240 187 G C 0.352 175.280 174.900 0.047 0.000 1.010 187 G CA 0.776 45.903 45.100 0.043 0.000 0.618 187 G HN 0.781 nan 8.290 nan 0.000 0.516 188 K N 0.556 120.989 120.400 0.055 0.000 2.471 188 K HA 0.665 4.983 4.320 -0.003 0.000 0.252 188 K C -1.557 175.082 176.600 0.065 0.000 0.938 188 K CA -0.825 55.495 56.287 0.055 0.000 0.796 188 K CB 2.537 35.074 32.500 0.062 0.000 1.161 188 K HN 0.138 nan 8.250 nan 0.000 0.425 189 D N 0.670 121.107 120.400 0.061 0.000 2.710 189 D HA 0.141 4.779 4.640 -0.003 0.000 0.276 189 D C -1.174 175.169 176.300 0.071 0.000 1.267 189 D CA -0.243 53.805 54.000 0.080 0.000 0.772 189 D CB 1.813 42.653 40.800 0.066 0.000 1.299 189 D HN 0.510 nan 8.370 nan 0.000 0.421 190 T N -1.470 113.142 114.554 0.096 0.000 2.899 190 T HA 0.661 5.009 4.350 -0.003 0.000 0.284 190 T C 0.330 175.051 174.700 0.034 0.000 1.004 190 T CA -0.479 61.665 62.100 0.073 0.000 1.043 190 T CB 1.313 70.242 68.868 0.102 0.000 1.013 190 T HN 0.501 nan 8.240 nan 0.000 0.518 191 c N 0.224 118.842 118.600 0.029 0.000 3.311 191 c HA 0.813 5.381 4.570 -0.003 0.000 0.366 191 c C -0.002 174.102 174.090 0.023 0.000 1.694 191 c CA -0.399 55.945 56.329 0.024 0.000 1.244 191 c CB 0.739 43.271 42.510 0.037 0.000 2.038 191 c HN 1.310 nan 8.230 nan 0.000 0.436 192 A N 0.595 123.433 122.820 0.030 0.000 2.548 192 A HA 0.455 4.773 4.320 -0.003 0.000 0.247 192 A C 1.342 178.967 177.584 0.069 0.000 1.067 192 A CA 1.284 53.342 52.037 0.035 0.000 0.757 192 A CB -0.900 18.127 19.000 0.045 0.000 0.996 192 A HN 2.625 nan 8.150 nan 0.000 0.504 193 G N 1.822 110.666 108.800 0.072 0.000 2.232 193 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.226 193 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.226 193 G C 0.481 175.458 174.900 0.128 0.000 0.996 193 G CA 0.568 45.740 45.100 0.119 0.000 0.626 193 G HN 0.661 nan 8.290 nan 0.000 0.509 194 D N 1.058 121.509 120.400 0.084 0.000 2.348 194 D HA 0.197 4.836 4.640 -0.003 0.000 0.211 194 D C 1.311 177.645 176.300 0.056 0.000 0.998 194 D CA 0.660 54.709 54.000 0.080 0.000 0.873 194 D CB 0.124 40.958 40.800 0.057 0.000 0.925 194 D HN 0.346 nan 8.370 nan 0.000 0.524 195 S N -0.303 115.404 115.700 0.012 0.000 2.593 195 S HA 0.254 4.723 4.470 -0.003 0.000 0.300 195 S C 1.560 176.179 174.600 0.032 0.000 1.267 195 S CA 0.914 59.097 58.200 -0.027 0.000 1.065 195 S CB 0.743 63.888 63.200 -0.092 0.000 0.807 195 S HN 0.495 nan 8.310 nan 0.000 0.499 196 G N 2.285 111.104 108.800 0.032 0.000 2.217 196 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.246 196 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.246 196 G C 0.426 175.383 174.900 0.096 0.000 0.990 196 G CA -0.017 45.122 45.100 0.064 0.000 0.627 196 G HN 1.116 nan 8.290 nan 0.000 0.522 197 G N 0.561 109.425 108.800 0.106 0.000 2.588 197 G HA2 0.661 4.619 3.960 -0.003 0.000 0.281 197 G HA3 0.661 4.619 3.960 -0.003 0.000 0.281 197 G C -1.988 172.985 174.900 0.122 0.000 1.236 197 G CA -0.322 44.849 45.100 0.118 0.000 0.969 197 G HN 0.353 nan 8.290 nan 0.000 0.504 198 P HA 0.405 nan 4.420 nan 0.000 0.281 198 P C -1.139 176.185 177.300 0.041 0.000 1.264 198 P CA -0.650 62.497 63.100 0.078 0.000 0.824 198 P CB 1.883 33.628 31.700 0.075 0.000 1.092 199 L N 2.027 123.231 121.223 -0.030 0.000 2.415 199 L HA 0.499 4.837 4.340 -0.003 0.000 0.268 199 L C -1.113 175.672 176.870 -0.141 0.000 0.984 199 L CA -0.372 54.375 54.840 -0.156 0.000 0.853 199 L CB 0.519 42.361 42.059 -0.361 0.000 1.215 199 L HN 0.207 nan 8.230 nan 0.000 0.419 200 I N 4.847 125.343 120.570 -0.124 0.000 2.354 200 I HA 0.356 4.524 4.170 -0.003 0.000 0.286 200 I C -0.750 175.300 176.117 -0.111 0.000 1.007 200 I CA -0.431 60.796 61.300 -0.123 0.000 1.167 200 I CB 1.088 39.024 38.000 -0.107 0.000 1.320 200 I HN 0.555 nan 8.210 nan 0.000 0.458 201 c N 5.247 123.781 118.600 -0.110 0.000 2.329 201 c HA 0.481 5.049 4.570 -0.003 0.000 0.329 201 c C 0.031 174.076 174.090 -0.075 0.000 1.275 201 c CA -0.555 55.718 56.329 -0.094 0.000 1.726 201 c CB 0.224 42.679 42.510 -0.093 0.000 2.291 201 c HN 0.804 nan 8.230 nan 0.000 0.514 208 V N 1.712 121.557 119.914 -0.115 0.000 2.612 208 V HA 0.631 4.750 4.120 -0.003 0.000 0.301 208 V C 0.090 176.087 176.094 -0.162 0.000 1.046 208 V CA -0.954 61.265 62.300 -0.136 0.000 0.946 208 V CB 2.048 33.815 31.823 -0.094 0.000 1.003 208 V HN 0.254 nan 8.190 nan 0.000 0.459 209 L N 3.905 125.012 121.223 -0.194 0.000 2.325 209 L HA 0.322 4.660 4.340 -0.003 0.000 0.284 209 L C 0.857 177.666 176.870 -0.101 0.000 1.089 209 L CA 0.963 55.694 54.840 -0.181 0.000 0.836 209 L CB 0.495 42.418 42.059 -0.226 0.000 1.184 209 L HN 0.676 nan 8.230 nan 0.000 0.444 210 Q N 3.904 123.653 119.800 -0.083 0.000 2.353 210 Q HA 0.418 4.756 4.340 -0.003 0.000 0.240 210 Q C 0.432 176.432 176.000 -0.001 0.000 0.868 210 Q CA 0.602 56.379 55.803 -0.043 0.000 0.944 210 Q CB 1.479 30.182 28.738 -0.058 0.000 1.104 210 Q HN 0.810 nan 8.270 nan 0.000 0.531 211 G N 0.168 108.962 108.800 -0.009 0.000 2.694 211 G HA2 0.616 4.574 3.960 -0.003 0.000 0.290 211 G HA3 0.616 4.574 3.960 -0.003 0.000 0.290 211 G C -1.208 173.759 174.900 0.111 0.000 1.386 211 G CA -0.352 44.794 45.100 0.076 0.000 0.872 211 G HN -0.048 nan 8.290 nan 0.000 0.475 212 I N 1.128 121.802 120.570 0.174 0.000 2.466 212 I HA 0.300 4.468 4.170 -0.003 0.000 0.289 212 I C 0.363 176.596 176.117 0.193 0.000 1.026 212 I CA -0.573 60.811 61.300 0.141 0.000 1.078 212 I CB 1.374 39.401 38.000 0.046 0.000 1.249 212 I HN 0.354 nan 8.210 nan 0.000 0.429 213 T N 4.331 119.003 114.554 0.197 0.000 2.902 213 T HA 0.111 4.459 4.350 -0.003 0.000 0.301 213 T C 0.734 175.363 174.700 -0.119 0.000 1.012 213 T CA 0.329 62.435 62.100 0.009 0.000 1.151 213 T CB 0.901 69.810 68.868 0.068 0.000 0.946 213 T HN 0.663 nan 8.240 nan 0.000 0.542 214 S N 1.613 117.159 115.700 -0.258 0.000 2.566 214 S HA 0.604 5.072 4.470 -0.003 0.000 0.277 214 S C 1.026 175.420 174.600 -0.344 0.000 1.150 214 S CA -0.432 57.632 58.200 -0.227 0.000 1.032 214 S CB 0.105 63.203 63.200 -0.170 0.000 1.157 214 S HN 0.947 nan 8.310 nan 0.000 0.507 215 G N -0.329 108.085 108.800 -0.645 0.000 2.272 215 G HA2 0.430 4.388 3.960 -0.003 0.000 0.247 215 G HA3 0.430 4.388 3.960 -0.003 0.000 0.247 215 G C 0.211 174.934 174.900 -0.296 0.000 1.272 215 G CA -0.005 44.623 45.100 -0.787 0.000 0.921 215 G HN 0.874 nan 8.290 nan 0.000 0.495 216 G N 1.148 109.830 108.800 -0.197 0.000 4.782 216 G HA2 0.624 4.582 3.960 -0.003 0.000 0.327 216 G HA3 0.624 4.582 3.960 -0.003 0.000 0.327 216 G C 0.436 175.318 174.900 -0.031 0.000 1.466 216 G CA 0.363 45.413 45.100 -0.082 0.000 1.017 216 G HN 1.002 nan 8.290 nan 0.000 0.543 217 A N 1.425 124.242 122.820 -0.005 0.000 2.466 217 A HA 0.590 4.908 4.320 -0.003 0.000 0.238 217 A C 1.175 178.776 177.584 0.028 0.000 1.074 217 A CA 0.381 52.431 52.037 0.022 0.000 0.774 217 A CB 0.097 19.126 19.000 0.048 0.000 1.015 217 A HN 0.994 nan 8.150 nan 0.000 0.498 218 T N 0.831 115.405 114.554 0.033 0.000 2.907 218 T HA 0.552 4.900 4.350 -0.003 0.000 0.298 218 T C -2.146 172.573 174.700 0.032 0.000 1.017 218 T CA -1.151 60.969 62.100 0.033 0.000 1.118 218 T CB 0.520 69.410 68.868 0.036 0.000 0.948 218 T HN 0.558 nan 8.240 nan 0.000 0.531 219 P HA 0.476 nan 4.420 nan 0.000 0.288 219 P C -0.752 176.565 177.300 0.029 0.000 1.267 219 P CA -0.636 62.481 63.100 0.029 0.000 0.815 219 P CB 0.642 32.358 31.700 0.026 0.000 0.989 220 c N 0.809 119.427 118.600 0.030 0.000 2.505 220 c HA 0.849 5.417 4.570 -0.003 0.000 0.358 220 c C 0.173 174.283 174.090 0.035 0.000 1.226 220 c CA 0.122 56.470 56.329 0.032 0.000 1.900 220 c CB 0.606 43.136 42.510 0.033 0.000 2.306 220 c HN 0.943 nan 8.230 nan 0.000 0.512 221 A N 1.868 124.712 122.820 0.040 0.000 1.524 221 A HA 0.020 4.338 4.320 -0.003 0.000 0.196 221 A C -2.882 174.726 177.584 0.039 0.000 1.263 221 A CA -0.182 51.881 52.037 0.043 0.000 0.624 221 A CB -1.493 17.532 19.000 0.042 0.000 1.151 221 A HN 0.617 nan 8.150 nan 0.000 0.179 222 P HA 0.734 nan 4.420 nan 0.000 0.304 222 P C 0.072 177.389 177.300 0.028 0.000 1.381 222 P CA -0.629 62.488 63.100 0.028 0.000 0.995 222 P CB 1.621 33.334 31.700 0.022 0.000 1.194 223 K N -0.561 119.857 120.400 0.030 0.000 3.209 223 K HA -0.103 4.215 4.320 -0.003 0.000 0.289 223 K C -0.617 176.006 176.600 0.038 0.000 1.191 223 K CA 1.355 57.660 56.287 0.031 0.000 0.851 223 K CB -2.376 30.138 32.500 0.023 0.000 1.242 223 K HN 0.590 nan 8.250 nan 0.000 0.480 224 T N 0.908 115.488 114.554 0.044 0.000 3.305 224 T HA 0.296 4.644 4.350 -0.003 0.000 0.348 224 T C -2.593 172.143 174.700 0.061 0.000 1.394 224 T CA -1.168 60.961 62.100 0.048 0.000 1.549 224 T CB 1.492 70.383 68.868 0.038 0.000 0.962 224 T HN -0.097 nan 8.240 nan 0.000 0.609 225 P HA 0.585 nan 4.420 nan 0.000 0.273 225 P C -0.509 176.850 177.300 0.098 0.000 1.250 225 P CA -0.527 62.634 63.100 0.101 0.000 0.793 225 P CB 0.615 32.381 31.700 0.110 0.000 1.011 226 A N 0.881 123.779 122.820 0.130 0.000 2.288 226 A HA 0.651 4.969 4.320 -0.003 0.000 0.328 226 A C -0.469 177.127 177.584 0.019 0.000 1.123 226 A CA -0.578 51.477 52.037 0.029 0.000 0.861 226 A CB 0.414 19.378 19.000 -0.061 0.000 1.272 226 A HN 0.383 nan 8.150 nan 0.000 0.490 227 I N 0.339 120.831 120.570 -0.130 0.000 2.385 227 I HA 0.428 4.596 4.170 -0.003 0.000 0.294 227 I C -0.930 174.965 176.117 -0.370 0.000 0.988 227 I CA -0.370 60.879 61.300 -0.085 0.000 1.265 227 I CB 0.392 38.402 38.000 0.017 0.000 1.388 227 I HN 0.555 nan 8.210 nan 0.000 0.480 228 Y N 2.913 123.245 120.300 0.053 0.000 2.492 228 Y HA 0.616 5.164 4.550 -0.004 0.000 0.346 228 Y C 0.334 176.264 175.900 0.051 0.000 0.997 228 Y CA -1.226 56.897 58.100 0.039 0.000 1.025 228 Y CB 1.723 40.201 38.460 0.030 0.000 1.263 228 Y HN 0.607 nan 8.280 nan 0.000 0.454 229 A N 2.886 125.808 122.820 0.169 0.000 2.454 229 A HA 0.203 4.521 4.320 -0.003 0.000 0.260 229 A C 0.055 177.781 177.584 0.236 0.000 1.106 229 A CA -0.523 51.601 52.037 0.145 0.000 0.780 229 A CB 0.072 19.028 19.000 -0.073 0.000 1.044 229 A HN 0.708 nan 8.150 nan 0.000 0.498 230 K N 4.059 124.647 120.400 0.312 0.000 2.228 230 K HA 0.162 4.480 4.320 -0.003 0.000 0.284 230 K C 0.744 177.544 176.600 0.333 0.000 1.088 230 K CA -0.193 56.230 56.287 0.226 0.000 0.941 230 K CB -0.092 32.479 32.500 0.119 0.000 1.158 230 K HN 0.849 nan 8.250 nan 0.000 0.438 231 L N 3.712 125.094 121.223 0.265 0.000 2.043 231 L HA -0.250 4.088 4.340 -0.003 0.000 0.212 231 L C 2.089 179.105 176.870 0.244 0.000 1.075 231 L CA 1.022 56.041 54.840 0.298 0.000 0.752 231 L CB -0.283 41.859 42.059 0.138 0.000 0.891 231 L HN 0.708 nan 8.230 nan 0.000 0.432 232 I N 0.303 120.937 120.570 0.107 0.000 2.300 232 I HA -0.338 3.830 4.170 -0.003 0.000 0.252 232 I C 2.273 178.379 176.117 -0.019 0.000 1.119 232 I CA 1.700 63.019 61.300 0.031 0.000 1.384 232 I CB -0.285 37.715 38.000 -0.000 0.000 1.062 232 I HN 0.137 nan 8.210 nan 0.000 0.426 233 K N -0.704 119.630 120.400 -0.111 0.000 2.487 233 K HA 0.012 4.330 4.320 -0.003 0.000 0.192 233 K C 0.947 177.217 176.600 -0.551 0.000 1.027 233 K CA 0.743 56.800 56.287 -0.385 0.000 1.054 233 K CB -0.078 32.053 32.500 -0.615 0.000 0.824 233 K HN 0.368 nan 8.250 nan 0.000 0.510 234 F N -0.119 119.875 119.950 0.073 0.000 2.746 234 F HA 0.008 4.534 4.527 -0.002 0.000 0.320 234 F C 2.115 178.043 175.800 0.213 0.000 1.097 234 F CA -0.012 58.100 58.000 0.187 0.000 1.195 234 F CB 0.065 39.194 39.000 0.215 0.000 1.056 234 F HN -0.066 nan 8.300 nan 0.000 0.562 235 T N -2.916 111.776 114.554 0.230 0.000 2.803 235 T HA -0.226 4.122 4.350 -0.003 0.000 0.269 235 T C 2.252 176.986 174.700 0.058 0.000 1.052 235 T CA 1.702 63.866 62.100 0.107 0.000 1.136 235 T CB -0.593 68.298 68.868 0.039 0.000 0.864 235 T HN 0.207 nan 8.240 nan 0.000 0.467 236 S N -0.239 115.512 115.700 0.086 0.000 2.368 236 S HA -0.105 4.363 4.470 -0.003 0.000 0.225 236 S C 1.627 176.277 174.600 0.084 0.000 1.030 236 S CA 1.327 59.560 58.200 0.055 0.000 0.999 236 S CB -0.753 62.477 63.200 0.050 0.000 0.844 236 S HN 0.804 nan 8.310 nan 0.000 0.459 237 W N 1.607 122.921 121.300 0.023 0.000 2.409 237 W HA 0.078 4.736 4.660 -0.003 0.000 0.299 237 W C 1.664 178.148 176.519 -0.057 0.000 1.203 237 W CA 1.012 58.371 57.345 0.024 0.000 1.298 237 W CB -0.580 28.987 29.460 0.179 0.000 1.127 237 W HN 0.288 nan 8.180 nan 0.000 0.528 238 I N 1.043 121.470 120.570 -0.238 0.000 2.127 238 I HA -0.353 3.815 4.170 -0.003 0.000 0.241 238 I C 2.477 178.259 176.117 -0.558 0.000 1.075 238 I CA 1.784 62.769 61.300 -0.525 0.000 1.334 238 I CB -0.716 37.163 38.000 -0.202 0.000 1.040 238 I HN -0.149 nan 8.210 nan 0.000 0.405 239 K N 1.182 121.381 120.400 -0.336 0.000 2.015 239 K HA -0.246 4.073 4.320 -0.003 0.000 0.216 239 K C 2.057 178.437 176.600 -0.367 0.000 1.052 239 K CA 1.802 57.902 56.287 -0.311 0.000 0.937 239 K CB -0.278 32.115 32.500 -0.178 0.000 0.719 239 K HN -0.002 nan 8.250 nan 0.000 0.446 240 K N -0.486 119.723 120.400 -0.318 0.000 2.103 240 K HA -0.089 4.229 4.320 -0.003 0.000 0.207 240 K C 1.832 178.188 176.600 -0.406 0.000 1.048 240 K CA 1.156 57.270 56.287 -0.289 0.000 0.930 240 K CB -0.085 32.303 32.500 -0.186 0.000 0.716 240 K HN -0.036 nan 8.250 nan 0.000 0.444 241 V N 0.735 120.270 119.914 -0.633 0.000 2.307 241 V HA -0.245 3.873 4.120 -0.003 0.000 0.245 241 V C 2.135 177.739 176.094 -0.818 0.000 1.045 241 V CA 1.718 63.538 62.300 -0.800 0.000 1.024 241 V CB -0.347 30.784 31.823 -1.154 0.000 0.651 241 V HN 0.369 nan 8.190 nan 0.000 0.449 242 M N -0.771 118.216 119.600 -1.020 0.000 2.279 242 M HA -0.161 4.317 4.480 -0.003 0.000 0.264 242 M C 2.237 178.254 176.300 -0.473 0.000 1.062 242 M CA 1.536 56.159 55.300 -1.129 0.000 1.099 242 M CB -0.428 31.450 32.600 -1.202 0.000 1.394 242 M HN 0.259 nan 8.290 nan 0.000 0.426 243 K N 0.120 120.285 120.400 -0.393 0.000 2.103 243 K HA -0.082 4.236 4.320 -0.003 0.000 0.204 243 K C 1.588 178.102 176.600 -0.143 0.000 1.052 243 K CA 0.936 57.093 56.287 -0.216 0.000 0.945 243 K CB -0.097 32.285 32.500 -0.196 0.000 0.722 243 K HN 0.319 nan 8.250 nan 0.000 0.443 244 E N 0.646 120.743 120.200 -0.173 0.000 2.481 244 E HA 0.004 4.352 4.350 -0.003 0.000 0.195 244 E C 0.071 176.659 176.600 -0.019 0.000 1.047 244 E CA 0.310 56.655 56.400 -0.091 0.000 0.867 244 E CB 0.046 29.680 29.700 -0.111 0.000 0.858 244 E HN 0.248 nan 8.360 nan 0.000 0.513 245 N N 1.829 120.527 118.700 -0.003 0.000 2.844 245 N HA 0.223 4.961 4.740 -0.003 0.000 0.268 245 N C -2.561 173.109 175.510 0.267 0.000 1.574 245 N CA -1.008 52.151 53.050 0.182 0.000 0.838 245 N CB 1.535 40.181 38.487 0.265 0.000 1.177 245 N HN -0.026 nan 8.380 nan 0.000 0.495 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.202 63.100 0.171 0.000 0.800 246 P CB 0.000 31.758 31.700 0.097 0.000 0.726