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 1lto_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV RYWMHFcGGS LIHPQWVLTA AHcLDLATLR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY IIQTGADIAL LELEEPVNIS DATA SEQUENCE SRVHTVMLPP ASETFPPGMP cWVTGWGDVD NDXEPLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI IRDDMLcAGN SQRDScKGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE DEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 0.000 176.099 176.117 -0.029 0.000 1.063 16 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 16 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 17 V N 4.218 124.114 119.914 -0.030 0.000 2.435 17 V HA 0.717 4.838 4.120 0.000 0.000 0.290 17 V C 1.082 177.166 176.094 -0.017 0.000 1.030 17 V CA 0.502 62.789 62.300 -0.022 0.000 0.881 17 V CB 1.405 33.210 31.823 -0.029 0.000 0.983 17 V HN 1.135 nan 8.190 nan 0.000 0.445 18 G N 3.554 112.349 108.800 -0.008 0.000 2.143 18 G HA2 -0.155 3.805 3.960 0.000 0.000 0.248 18 G HA3 -0.155 3.805 3.960 0.000 0.000 0.248 18 G C 0.482 175.386 174.900 0.006 0.000 0.991 18 G CA 0.350 45.448 45.100 -0.003 0.000 0.689 18 G HN 1.286 nan 8.290 nan 0.000 0.522 19 G N -0.928 107.879 108.800 0.011 0.000 2.849 19 G HA2 0.808 4.768 3.960 0.000 0.000 0.174 19 G HA3 0.808 4.768 3.960 0.000 0.000 0.174 19 G C -0.115 174.814 174.900 0.048 0.000 1.370 19 G CA 0.294 45.415 45.100 0.035 0.000 1.040 19 G HN 1.191 nan 8.290 nan 0.000 0.582 20 Q N -1.394 118.445 119.800 0.065 0.000 2.534 20 Q HA 0.464 4.804 4.340 0.000 0.000 0.290 20 Q C -1.157 174.873 176.000 0.051 0.000 0.991 20 Q CA -0.894 54.945 55.803 0.061 0.000 0.783 20 Q CB 1.957 30.744 28.738 0.082 0.000 1.470 20 Q HN 0.540 nan 8.270 nan 0.000 0.406 21 E N 0.519 120.743 120.200 0.040 0.000 2.414 21 E HA 0.329 4.679 4.350 0.000 0.000 0.263 21 E C -0.750 175.871 176.600 0.034 0.000 1.000 21 E CA -0.001 56.414 56.400 0.024 0.000 0.914 21 E CB 0.687 30.406 29.700 0.031 0.000 0.948 21 E HN 0.581 nan 8.360 nan 0.000 0.444 22 A N 5.324 128.159 122.820 0.025 0.000 2.371 22 A HA 0.368 4.688 4.320 0.000 0.000 0.257 22 A C -2.292 175.272 177.584 -0.034 0.000 1.089 22 A CA -1.288 50.793 52.037 0.074 0.000 0.794 22 A CB 0.250 19.360 19.000 0.185 0.000 1.029 22 A HN 0.531 nan 8.150 nan 0.000 0.488 23 P HA 0.240 nan 4.420 nan 0.000 0.275 23 P C 0.548 177.737 177.300 -0.184 0.000 1.228 23 P CA -0.409 62.608 63.100 -0.138 0.000 0.786 23 P CB 0.624 32.216 31.700 -0.180 0.000 0.927 24 R N 1.125 121.543 120.500 -0.137 0.000 2.154 24 R HA -0.161 4.179 4.340 0.000 0.000 0.248 24 R C 1.914 178.099 176.300 -0.191 0.000 1.155 24 R CA 2.211 58.230 56.100 -0.135 0.000 0.979 24 R CB -0.705 29.545 30.300 -0.082 0.000 0.869 24 R HN 0.602 nan 8.270 nan 0.000 0.452 25 S N 0.030 115.596 115.700 -0.224 0.000 2.522 25 S HA 0.043 4.513 4.470 0.000 0.000 0.227 25 S C 0.601 174.934 174.600 -0.446 0.000 0.986 25 S CA 0.245 58.286 58.200 -0.264 0.000 0.929 25 S CB 0.206 63.284 63.200 -0.203 0.000 0.769 25 S HN -0.035 nan 8.310 nan 0.000 0.529 26 K N 1.047 121.058 120.400 -0.649 0.000 2.098 26 K HA 0.221 4.542 4.320 0.000 0.000 0.261 26 K C -0.490 175.376 176.600 -1.224 0.000 0.987 26 K CA -0.673 54.873 56.287 -1.236 0.000 0.916 26 K CB 0.297 31.671 32.500 -1.878 0.000 1.039 26 K HN 0.572 nan 8.250 nan 0.000 0.455 27 W N 0.823 121.549 121.300 -0.957 0.000 6.357 27 W HA -0.127 4.533 4.660 0.000 0.000 0.428 27 W C -1.549 174.190 176.519 -1.301 0.000 1.724 27 W CA -0.471 55.982 57.345 -1.488 0.000 1.048 27 W CB -1.768 27.161 29.460 -0.884 0.000 2.943 27 W HN 0.517 nan 8.180 nan 0.000 1.407 28 P HA -0.147 nan 4.420 nan 0.000 0.233 28 P C 1.151 178.142 177.300 -0.516 0.000 1.167 28 P CA 2.045 64.715 63.100 -0.716 0.000 0.770 28 P CB -0.148 31.070 31.700 -0.803 0.000 0.837 29 W N -0.323 120.886 121.300 -0.152 0.000 3.290 29 W HA 0.373 5.033 4.660 0.000 0.000 0.287 29 W C 0.569 177.088 176.519 0.001 0.000 1.288 29 W CA -0.667 56.642 57.345 -0.061 0.000 1.725 29 W CB -1.544 27.899 29.460 -0.028 0.000 1.103 29 W HN -0.155 nan 8.180 nan 0.000 0.670 30 Q N 3.011 122.758 119.800 -0.087 0.000 2.289 30 Q HA 0.319 4.659 4.340 0.000 0.000 0.273 30 Q C -0.227 175.872 176.000 0.164 0.000 1.029 30 Q CA -0.072 55.777 55.803 0.076 0.000 0.896 30 Q CB 1.023 29.712 28.738 -0.082 0.000 1.182 30 Q HN 0.277 nan 8.270 nan 0.000 0.385 31 V N 0.828 120.870 119.914 0.212 0.000 3.074 31 V HA 0.886 5.006 4.120 0.000 0.000 0.314 31 V C -0.880 175.367 176.094 0.254 0.000 1.117 31 V CA -0.572 61.845 62.300 0.195 0.000 1.014 31 V CB 2.168 34.049 31.823 0.097 0.000 1.057 31 V HN 0.729 nan 8.190 nan 0.000 0.438 32 S N 2.783 118.544 115.700 0.102 0.000 2.519 32 S HA 0.693 5.163 4.470 0.000 0.000 0.309 32 S C -0.767 173.720 174.600 -0.188 0.000 1.100 32 S CA -0.749 57.451 58.200 0.001 0.000 1.059 32 S CB 0.745 63.818 63.200 -0.211 0.000 1.008 32 S HN 0.839 nan 8.310 nan 0.000 0.478 33 L N 5.369 126.342 121.223 -0.417 0.000 2.290 33 L HA 0.588 4.928 4.340 0.000 0.000 0.284 33 L C 0.363 177.005 176.870 -0.380 0.000 1.078 33 L CA -0.792 53.758 54.840 -0.484 0.000 0.815 33 L CB 0.606 42.133 42.059 -0.887 0.000 1.162 33 L HN 0.499 nan 8.230 nan 0.000 0.435 34 R N 2.756 123.300 120.500 0.074 0.000 2.514 34 R HA 0.610 4.950 4.340 0.000 0.000 0.301 34 R C -0.721 175.945 176.300 0.609 0.000 0.962 34 R CA -0.723 55.593 56.100 0.361 0.000 0.882 34 R CB 2.466 32.955 30.300 0.315 0.000 1.143 34 R HN 0.386 nan 8.270 nan 0.000 0.452 35 V N 2.024 122.214 119.914 0.459 0.000 2.881 35 V HA 0.535 4.655 4.120 0.000 0.000 0.316 35 V C -0.547 175.514 176.094 -0.054 0.000 1.070 35 V CA -1.033 61.330 62.300 0.105 0.000 0.976 35 V CB 2.155 33.750 31.823 -0.380 0.000 1.038 35 V HN 0.683 nan 8.190 nan 0.000 0.446 36 R N 4.390 124.707 120.500 -0.304 0.000 2.265 36 R HA 0.381 4.722 4.340 0.000 0.000 0.314 36 R C -0.363 175.638 176.300 -0.498 0.000 1.053 36 R CA -0.226 55.425 56.100 -0.748 0.000 0.931 36 R CB -0.066 29.699 30.300 -0.891 0.000 1.024 36 R HN 0.790 nan 8.270 nan 0.000 0.457 37 Y N 1.679 121.857 120.300 -0.205 0.000 2.791 37 Y HA -0.169 4.381 4.550 0.000 0.000 0.353 37 Y C -0.433 175.341 175.900 -0.209 0.000 1.262 37 Y CA -0.512 57.475 58.100 -0.188 0.000 1.424 37 Y CB -0.070 38.330 38.460 -0.100 0.000 1.301 37 Y HN 0.595 nan 8.280 nan 0.000 0.689 38 W N 2.769 124.088 121.300 0.033 0.000 2.290 38 W HA 0.305 4.965 4.660 -0.000 0.000 0.408 38 W C 0.242 176.777 176.519 0.027 0.000 0.966 38 W CA -0.492 56.851 57.345 -0.003 0.000 1.579 38 W CB 0.144 29.660 29.460 0.093 0.000 1.662 38 W HN 0.411 nan 8.180 nan 0.000 0.341 39 M N 3.243 122.751 119.600 -0.153 0.000 2.211 39 M HA 0.159 4.640 4.480 0.000 0.000 0.356 39 M C 0.282 176.739 176.300 0.262 0.000 1.216 39 M CA -0.557 54.704 55.300 -0.065 0.000 1.134 39 M CB 0.542 32.842 32.600 -0.501 0.000 1.564 39 M HN 0.399 nan 8.290 nan 0.000 0.463 40 H N 4.696 123.909 119.070 0.238 0.000 2.886 40 H HA 0.135 4.691 4.556 0.000 0.000 0.329 40 H C -0.290 175.147 175.328 0.182 0.000 1.044 40 H CA 0.675 56.766 56.048 0.071 0.000 1.456 40 H CB 0.407 30.081 29.762 -0.148 0.000 1.464 40 H HN 0.638 nan 8.280 nan 0.000 0.573 41 F N 0.975 120.710 119.950 -0.358 0.000 2.834 41 F HA 0.439 4.966 4.527 0.000 0.000 0.332 41 F C -0.523 175.130 175.800 -0.245 0.000 1.056 41 F CA -0.705 57.189 58.000 -0.176 0.000 1.178 41 F CB 0.012 38.949 39.000 -0.104 0.000 1.037 41 F HN 0.464 nan 8.300 nan 0.000 0.580 42 c N 0.347 118.317 118.600 -1.050 0.000 3.275 42 c HA 0.744 5.314 4.570 0.000 0.000 0.340 42 c C 0.552 174.273 174.090 -0.615 0.000 1.366 42 c CA -0.563 55.365 56.329 -0.668 0.000 1.227 42 c CB 1.171 43.309 42.510 -0.620 0.000 1.512 42 c HN 0.705 nan 8.230 nan 0.000 0.461 43 G N -0.268 108.426 108.800 -0.177 0.000 2.552 43 G HA2 0.847 4.807 3.960 0.000 0.000 0.318 43 G HA3 0.847 4.807 3.960 0.000 0.000 0.318 43 G C -0.321 174.541 174.900 -0.063 0.000 1.240 43 G CA 0.155 45.268 45.100 0.021 0.000 1.002 43 G HN 1.541 nan 8.290 nan 0.000 0.493 44 G N -1.557 107.259 108.800 0.027 0.000 2.451 44 G HA2 0.622 4.582 3.960 0.000 0.000 0.292 44 G HA3 0.622 4.582 3.960 0.000 0.000 0.292 44 G C -0.913 174.048 174.900 0.101 0.000 1.427 44 G CA 0.314 45.429 45.100 0.026 0.000 0.792 44 G HN 1.486 nan 8.290 nan 0.000 0.498 45 S N -1.049 114.720 115.700 0.115 0.000 2.542 45 S HA 0.661 5.131 4.470 0.000 0.000 0.293 45 S C -0.958 173.752 174.600 0.183 0.000 1.089 45 S CA -0.741 57.567 58.200 0.181 0.000 0.961 45 S CB 2.006 65.290 63.200 0.140 0.000 1.062 45 S HN 1.232 nan 8.310 nan 0.000 0.483 46 L N 3.616 124.979 121.223 0.233 0.000 2.334 46 L HA 0.445 4.785 4.340 0.000 0.000 0.286 46 L C 0.691 177.701 176.870 0.233 0.000 1.108 46 L CA -0.372 54.600 54.840 0.221 0.000 0.875 46 L CB -0.306 41.876 42.059 0.205 0.000 1.246 46 L HN 0.844 nan 8.230 nan 0.000 0.439 47 I N 0.943 121.653 120.570 0.233 0.000 3.427 47 I HA 0.223 4.394 4.170 0.000 0.000 0.288 47 I C 0.368 176.665 176.117 0.301 0.000 1.249 47 I CA 0.165 61.594 61.300 0.214 0.000 1.421 47 I CB -0.132 37.968 38.000 0.168 0.000 1.086 47 I HN 0.533 nan 8.210 nan 0.000 0.448 48 H N 0.878 120.089 119.070 0.235 0.000 3.046 48 H HA 0.277 4.833 4.556 0.000 0.000 0.363 48 H C -2.592 172.878 175.328 0.237 0.000 1.203 48 H CA -1.181 55.020 56.048 0.254 0.000 1.169 48 H CB 2.422 32.379 29.762 0.325 0.000 1.851 48 H HN -0.302 nan 8.280 nan 0.000 0.546 49 P HA -0.197 nan 4.420 nan 0.000 0.219 49 P C 0.730 178.042 177.300 0.020 0.000 1.149 49 P CA 1.715 64.708 63.100 -0.177 0.000 0.835 49 P CB 0.245 31.758 31.700 -0.312 0.000 0.778 50 Q N -3.297 116.659 119.800 0.260 0.000 2.139 50 Q HA 0.118 4.458 4.340 0.000 0.000 0.219 50 Q C -0.929 174.953 176.000 -0.197 0.000 0.805 50 Q CA -0.242 55.578 55.803 0.029 0.000 1.024 50 Q CB 0.416 29.125 28.738 -0.047 0.000 1.163 50 Q HN 0.140 nan 8.270 nan 0.000 0.485 51 W N -0.110 121.341 121.300 0.252 0.000 2.915 51 W HA 0.587 5.247 4.660 0.000 0.000 0.337 51 W C -0.953 175.637 176.519 0.119 0.000 1.102 51 W CA -0.711 56.722 57.345 0.147 0.000 1.224 51 W CB 1.712 31.243 29.460 0.118 0.000 1.416 51 W HN -0.308 nan 8.180 nan 0.000 0.503 52 V N 4.186 124.308 119.914 0.347 0.000 2.604 52 V HA 0.437 4.557 4.120 0.000 0.000 0.305 52 V C -0.979 175.242 176.094 0.212 0.000 1.043 52 V CA -1.059 61.373 62.300 0.220 0.000 0.888 52 V CB 1.690 33.583 31.823 0.117 0.000 0.995 52 V HN 0.361 nan 8.190 nan 0.000 0.429 53 L N 4.788 126.108 121.223 0.163 0.000 2.282 53 L HA 0.845 5.185 4.340 0.000 0.000 0.288 53 L C -0.018 176.895 176.870 0.072 0.000 1.033 53 L CA 1.094 56.011 54.840 0.130 0.000 0.807 53 L CB 1.581 43.710 42.059 0.117 0.000 1.209 53 L HN 0.852 nan 8.230 nan 0.000 0.423 54 T N 3.033 117.610 114.554 0.037 0.000 2.618 54 T HA 0.843 5.193 4.350 0.000 0.000 0.293 54 T C -1.391 173.256 174.700 -0.087 0.000 1.093 54 T CA -0.031 62.046 62.100 -0.038 0.000 1.061 54 T CB 1.141 69.962 68.868 -0.078 0.000 1.498 54 T HN 0.846 nan 8.240 nan 0.000 0.494 55 A N 0.401 123.110 122.820 -0.185 0.000 2.312 55 A HA 0.771 5.091 4.320 0.000 0.000 0.326 55 A C 1.390 178.739 177.584 -0.391 0.000 1.172 55 A CA 0.199 52.069 52.037 -0.278 0.000 0.821 55 A CB 0.624 19.427 19.000 -0.329 0.000 1.166 55 A HN 1.161 nan 8.150 nan 0.000 0.493 56 A N 1.353 123.860 122.820 -0.522 0.000 1.883 56 A HA -0.209 4.111 4.320 0.000 0.000 0.217 56 A C 1.880 179.035 177.584 -0.715 0.000 1.186 56 A CA 2.022 53.642 52.037 -0.696 0.000 0.624 56 A CB -1.269 17.027 19.000 -1.173 0.000 0.822 56 A HN 1.174 nan 8.150 nan 0.000 0.444 57 H N -1.222 117.325 119.070 -0.873 0.000 2.492 57 H HA -0.161 4.395 4.556 0.000 0.000 0.296 57 H C 1.953 177.242 175.328 -0.065 0.000 1.095 57 H CA 1.598 57.473 56.048 -0.288 0.000 1.281 57 H CB -0.839 28.923 29.762 0.001 0.000 1.374 57 H HN 0.441 nan 8.280 nan 0.000 0.545 58 c N 1.177 119.472 118.600 -0.508 0.000 2.457 58 c HA 0.064 4.634 4.570 0.000 0.000 0.278 58 c C 1.351 175.491 174.090 0.083 0.000 1.309 58 c CA -0.348 55.861 56.329 -0.200 0.000 1.735 58 c CB -0.684 41.664 42.510 -0.270 0.000 1.992 58 c HN 0.329 nan 8.230 nan 0.000 0.493 59 L N 1.205 122.428 121.223 0.001 0.000 2.439 59 L HA 0.265 4.606 4.340 0.000 0.000 0.259 59 L C 0.263 177.152 176.870 0.033 0.000 1.129 59 L CA -0.148 54.722 54.840 0.051 0.000 0.803 59 L CB -0.372 41.705 42.059 0.030 0.000 1.161 59 L HN 0.226 nan 8.230 nan 0.000 0.462 60 D N 0.434 120.834 120.400 -0.001 0.000 2.793 60 D HA -0.116 4.524 4.640 0.000 0.000 0.230 60 D C 1.081 177.395 176.300 0.023 0.000 1.139 60 D CA 0.144 54.150 54.000 0.010 0.000 0.838 60 D CB 0.624 41.427 40.800 0.005 0.000 1.149 60 D HN 0.332 nan 8.370 nan 0.000 0.526 61 L N 4.337 125.575 121.223 0.026 0.000 2.197 61 L HA -0.184 4.156 4.340 0.000 0.000 0.215 61 L C 2.561 179.465 176.870 0.056 0.000 1.095 61 L CA 2.034 56.894 54.840 0.033 0.000 0.764 61 L CB -0.903 41.164 42.059 0.015 0.000 0.897 61 L HN 0.666 nan 8.230 nan 0.000 0.436 62 A N -0.579 122.276 122.820 0.059 0.000 2.024 62 A HA -0.216 4.104 4.320 0.000 0.000 0.220 62 A C 2.424 180.115 177.584 0.178 0.000 1.164 62 A CA 2.137 54.230 52.037 0.094 0.000 0.643 62 A CB -0.994 18.046 19.000 0.067 0.000 0.806 62 A HN 0.550 nan 8.150 nan 0.000 0.451 63 T N -3.054 111.581 114.554 0.135 0.000 3.043 63 T HA 0.281 4.631 4.350 0.000 0.000 0.263 63 T C 0.566 175.462 174.700 0.326 0.000 1.094 63 T CA 0.483 62.680 62.100 0.161 0.000 1.127 63 T CB -0.294 68.577 68.868 0.005 0.000 0.905 63 T HN 0.205 nan 8.240 nan 0.000 0.490 64 L N 1.398 122.762 121.223 0.235 0.000 2.375 64 L HA 0.709 5.049 4.340 0.000 0.000 0.268 64 L C -0.487 176.456 176.870 0.121 0.000 1.058 64 L CA -0.665 54.319 54.840 0.241 0.000 0.803 64 L CB 1.107 43.267 42.059 0.168 0.000 1.212 64 L HN 0.009 nan 8.230 nan 0.000 0.451 65 R N 2.336 122.869 120.500 0.055 0.000 2.680 65 R HA 0.608 4.948 4.340 0.000 0.000 0.269 65 R C -1.827 174.409 176.300 -0.107 0.000 1.026 65 R CA -0.725 55.271 56.100 -0.174 0.000 0.889 65 R CB 1.862 31.812 30.300 -0.583 0.000 1.241 65 R HN 0.455 nan 8.270 nan 0.000 0.463 66 V N 2.082 121.913 119.914 -0.138 0.000 2.555 66 V HA 0.365 4.486 4.120 0.000 0.000 0.302 66 V C -0.377 175.644 176.094 -0.122 0.000 1.038 66 V CA -0.705 61.532 62.300 -0.106 0.000 0.887 66 V CB 1.906 33.685 31.823 -0.073 0.000 0.991 66 V HN 0.599 nan 8.190 nan 0.000 0.434 67 Q N 4.108 123.843 119.800 -0.108 0.000 2.337 67 Q HA 0.561 4.901 4.340 0.000 0.000 0.266 67 Q C -1.350 174.618 176.000 -0.053 0.000 1.023 67 Q CA -0.452 55.286 55.803 -0.108 0.000 0.829 67 Q CB 1.608 30.252 28.738 -0.158 0.000 1.306 67 Q HN 0.520 nan 8.270 nan 0.000 0.449 68 L N 2.231 123.434 121.223 -0.033 0.000 2.469 68 L HA 0.523 4.863 4.340 0.000 0.000 0.253 68 L C 0.362 177.255 176.870 0.038 0.000 1.143 68 L CA -0.684 54.161 54.840 0.009 0.000 0.804 68 L CB 0.391 42.449 42.059 -0.001 0.000 1.214 68 L HN 0.836 nan 8.230 nan 0.000 0.476 69 R N 1.793 122.326 120.500 0.054 0.000 2.478 69 R HA -0.138 4.202 4.340 0.000 0.000 0.277 69 R C -0.396 175.953 176.300 0.081 0.000 0.913 69 R CA 0.947 57.091 56.100 0.074 0.000 1.125 69 R CB -0.178 30.096 30.300 -0.043 0.000 0.863 69 R HN 0.697 nan 8.270 nan 0.000 0.426 70 E N 2.628 122.930 120.200 0.170 0.000 2.311 70 E HA 0.070 4.420 4.350 0.000 0.000 0.281 70 E C -0.338 176.377 176.600 0.192 0.000 0.905 70 E CA -0.650 55.830 56.400 0.133 0.000 0.778 70 E CB 1.173 30.904 29.700 0.052 0.000 1.240 70 E HN 0.601 nan 8.360 nan 0.000 0.410 71 Q N 1.318 121.157 119.800 0.066 0.000 2.084 71 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 71 Q C -0.203 175.661 176.000 -0.226 0.000 0.978 71 Q CA 1.563 57.290 55.803 -0.128 0.000 0.844 71 Q CB -0.042 28.537 28.738 -0.265 0.000 0.898 71 Q HN 0.516 nan 8.270 nan 0.000 0.426 72 H N -1.010 118.202 119.070 0.237 0.000 2.658 72 H HA 0.349 4.905 4.556 0.000 0.000 0.337 72 H C -0.532 174.877 175.328 0.136 0.000 1.009 72 H CA -0.656 55.534 56.048 0.236 0.000 1.231 72 H CB 1.322 31.168 29.762 0.139 0.000 1.508 72 H HN 0.007 nan 8.280 nan 0.000 0.517 73 L N 3.696 124.941 121.223 0.037 0.000 2.514 73 L HA -0.185 4.155 4.340 0.000 0.000 0.280 73 L C 0.319 177.104 176.870 -0.142 0.000 1.223 73 L CA 0.625 55.149 54.840 -0.527 0.000 0.864 73 L CB 0.024 41.357 42.059 -1.209 0.000 1.118 73 L HN 0.956 nan 8.230 nan 0.000 0.494 74 Y N 0.260 120.556 120.300 -0.006 0.000 4.543 74 Y HA -0.373 4.177 4.550 0.000 0.000 0.303 74 Y C 0.484 176.496 175.900 0.187 0.000 1.054 74 Y CA 1.033 59.188 58.100 0.092 0.000 1.902 74 Y CB -2.242 36.276 38.460 0.097 0.000 1.052 74 Y HN 0.539 nan 8.280 nan 0.000 0.448 80 D N 1.271 121.654 120.400 -0.029 0.000 2.358 80 D HA 0.282 4.922 4.640 0.000 0.000 0.244 80 D C 0.025 176.293 176.300 -0.054 0.000 1.163 80 D CA 0.443 54.426 54.000 -0.028 0.000 0.945 80 D CB 0.714 41.528 40.800 0.024 0.000 1.152 80 D HN 0.202 nan 8.370 nan 0.000 0.451 81 Q N 0.311 120.063 119.800 -0.080 0.000 4.231 81 Q HA 0.188 4.528 4.340 0.000 0.000 0.149 81 Q C -1.040 174.880 176.000 -0.133 0.000 0.852 81 Q CA -0.130 55.617 55.803 -0.092 0.000 0.789 81 Q CB 0.393 29.089 28.738 -0.070 0.000 1.531 81 Q HN 0.304 nan 8.270 nan 0.000 0.456 82 L N 1.571 122.673 121.223 -0.201 0.000 2.506 82 L HA 0.236 4.576 4.340 0.000 0.000 0.281 82 L C -0.084 176.643 176.870 -0.238 0.000 1.228 82 L CA 0.377 55.043 54.840 -0.291 0.000 0.850 82 L CB 0.147 41.872 42.059 -0.556 0.000 1.110 82 L HN 0.359 nan 8.230 nan 0.000 0.496 83 L N 4.051 125.143 121.223 -0.219 0.000 2.362 83 L HA 0.506 4.846 4.340 0.000 0.000 0.275 83 L C -2.192 174.575 176.870 -0.171 0.000 0.998 83 L CA -2.006 52.736 54.840 -0.163 0.000 0.820 83 L CB 2.100 44.090 42.059 -0.116 0.000 1.270 83 L HN 0.396 nan 8.230 nan 0.000 0.415 84 P HA 0.151 nan 4.420 nan 0.000 0.274 84 P C -0.904 176.335 177.300 -0.101 0.000 1.237 84 P CA -0.306 62.723 63.100 -0.119 0.000 0.793 84 P CB 1.829 33.475 31.700 -0.090 0.000 0.977 85 V N 1.802 121.668 119.914 -0.081 0.000 2.448 85 V HA 0.122 4.242 4.120 0.000 0.000 0.295 85 V C 1.629 177.674 176.094 -0.081 0.000 1.025 85 V CA 0.067 62.315 62.300 -0.086 0.000 0.859 85 V CB 1.269 33.059 31.823 -0.056 0.000 0.988 85 V HN 0.745 nan 8.190 nan 0.000 0.431 86 S N 4.456 120.086 115.700 -0.117 0.000 2.470 86 S HA 0.203 4.673 4.470 0.000 0.000 0.225 86 S C 0.740 175.289 174.600 -0.084 0.000 1.006 86 S CA 0.116 58.257 58.200 -0.098 0.000 0.934 86 S CB 0.236 63.365 63.200 -0.119 0.000 0.778 86 S HN 0.683 nan 8.310 nan 0.000 0.517 87 R N -0.424 120.010 120.500 -0.110 0.000 2.561 87 R HA 0.587 4.927 4.340 0.000 0.000 0.266 87 R C -2.213 174.069 176.300 -0.031 0.000 1.091 87 R CA -0.579 55.485 56.100 -0.061 0.000 0.927 87 R CB 1.322 31.586 30.300 -0.059 0.000 1.240 87 R HN 0.295 nan 8.270 nan 0.000 0.449 88 I N 5.841 126.416 120.570 0.008 0.000 2.418 88 I HA 0.417 4.587 4.170 0.000 0.000 0.287 88 I C -0.517 175.618 176.117 0.030 0.000 1.008 88 I CA -0.735 60.584 61.300 0.032 0.000 1.104 88 I CB 1.882 39.903 38.000 0.036 0.000 1.264 88 I HN 0.446 nan 8.210 nan 0.000 0.438 89 I N 7.037 127.629 120.570 0.037 0.000 2.410 89 I HA 0.399 4.569 4.170 0.000 0.000 0.286 89 I C -0.650 175.557 176.117 0.150 0.000 1.009 89 I CA -0.846 60.451 61.300 -0.005 0.000 1.111 89 I CB 1.909 39.718 38.000 -0.319 0.000 1.262 89 I HN 0.136 nan 8.210 nan 0.000 0.443 90 V N 4.946 124.946 119.914 0.143 0.000 2.398 90 V HA 0.202 4.322 4.120 0.000 0.000 0.286 90 V C 0.085 176.250 176.094 0.118 0.000 1.026 90 V CA -0.720 61.649 62.300 0.116 0.000 0.868 90 V CB 1.366 33.234 31.823 0.074 0.000 0.982 90 V HN 0.667 nan 8.190 nan 0.000 0.443 91 H N 8.420 127.363 119.070 -0.212 0.000 3.192 91 H HA 0.015 4.571 4.556 0.000 0.000 0.295 91 H C -1.224 174.043 175.328 -0.101 0.000 0.943 91 H CA -0.557 55.210 56.048 -0.469 0.000 1.416 91 H CB 1.107 30.274 29.762 -0.991 0.000 1.434 91 H HN 0.444 nan 8.280 nan 0.000 0.565 92 P HA -0.165 nan 4.420 nan 0.000 0.228 92 P C 0.704 178.123 177.300 0.198 0.000 1.151 92 P CA 0.930 64.087 63.100 0.095 0.000 0.770 92 P CB 0.481 32.205 31.700 0.040 0.000 0.786 93 Q N -1.259 118.792 119.800 0.418 0.000 2.398 93 Q HA 0.067 4.407 4.340 0.000 0.000 0.204 93 Q C 0.564 176.650 176.000 0.143 0.000 0.932 93 Q CA -0.148 55.801 55.803 0.244 0.000 0.916 93 Q CB -0.416 28.441 28.738 0.197 0.000 1.024 93 Q HN 0.292 nan 8.270 nan 0.000 0.504 94 F N 0.678 120.660 119.950 0.053 0.000 2.543 94 F HA -0.066 4.461 4.527 0.000 0.000 0.375 94 F C 0.735 176.609 175.800 0.123 0.000 1.075 94 F CA 0.247 58.255 58.000 0.014 0.000 1.225 94 F CB 0.308 39.287 39.000 -0.035 0.000 1.099 94 F HN -0.037 nan 8.300 nan 0.000 0.561 95 Y N 6.015 125.650 120.300 -1.109 0.000 2.524 95 Y HA 0.490 5.040 4.550 0.000 0.000 0.276 95 Y C -0.790 174.521 175.900 -0.981 0.000 1.155 95 Y CA -0.362 57.261 58.100 -0.796 0.000 1.165 95 Y CB 0.440 38.676 38.460 -0.374 0.000 1.306 95 Y HN 0.462 nan 8.280 nan 0.000 0.522 96 I N 0.026 119.869 120.570 -1.212 0.000 2.752 96 I HA 0.168 4.338 4.170 0.000 0.000 0.290 96 I C 0.303 176.213 176.117 -0.345 0.000 1.507 96 I CA -0.619 60.242 61.300 -0.732 0.000 1.038 96 I CB 1.334 39.035 38.000 -0.497 0.000 1.390 96 I HN 0.077 nan 8.210 nan 0.000 0.435 97 I N 4.030 124.592 120.570 -0.014 0.000 2.147 97 I HA -0.366 3.804 4.170 0.000 0.000 0.245 97 I C 1.566 177.636 176.117 -0.078 0.000 1.059 97 I CA 1.924 63.270 61.300 0.078 0.000 1.320 97 I CB -0.240 37.738 38.000 -0.037 0.000 1.021 97 I HN 0.731 nan 8.210 nan 0.000 0.415 98 Q N -0.114 119.572 119.800 -0.190 0.000 2.500 98 Q HA -0.113 4.227 4.340 0.000 0.000 0.213 98 Q C 1.603 177.505 176.000 -0.163 0.000 0.974 98 Q CA 1.528 57.196 55.803 -0.224 0.000 0.918 98 Q CB -0.402 28.181 28.738 -0.258 0.000 0.980 98 Q HN 0.670 nan 8.270 nan 0.000 0.505 99 T N -4.260 110.215 114.554 -0.132 0.000 3.182 99 T HA 0.546 4.896 4.350 0.000 0.000 0.277 99 T C 0.861 175.513 174.700 -0.080 0.000 1.013 99 T CA -0.066 61.970 62.100 -0.106 0.000 0.900 99 T CB 0.202 69.016 68.868 -0.090 0.000 1.098 99 T HN 0.327 nan 8.240 nan 0.000 0.543 100 G N 1.430 110.201 108.800 -0.048 0.000 2.698 100 G HA2 0.232 4.193 3.960 0.000 0.000 0.233 100 G HA3 0.232 4.193 3.960 0.000 0.000 0.233 100 G C 0.484 175.415 174.900 0.051 0.000 1.352 100 G CA 0.378 45.475 45.100 -0.005 0.000 0.879 100 G HN 1.722 nan 8.290 nan 0.000 0.567 101 A N -1.764 121.040 122.820 -0.027 0.000 2.905 101 A HA -0.114 4.206 4.320 0.000 0.000 0.260 101 A C 0.721 178.184 177.584 -0.202 0.000 1.398 101 A CA 2.123 53.975 52.037 -0.307 0.000 0.840 101 A CB -1.754 17.063 19.000 -0.306 0.000 1.059 101 A HN 2.380 nan 8.150 nan 0.000 0.647 102 D N 0.155 120.522 120.400 -0.055 0.000 2.551 102 D HA 0.534 5.174 4.640 0.000 0.000 0.223 102 D C -0.166 175.953 176.300 -0.302 0.000 1.144 102 D CA 0.548 54.437 54.000 -0.184 0.000 1.025 102 D CB -0.346 40.478 40.800 0.040 0.000 1.085 102 D HN 0.672 nan 8.370 nan 0.000 0.506 103 I N 0.969 121.280 120.570 -0.432 0.000 2.841 103 I HA 0.693 4.864 4.170 0.000 0.000 0.298 103 I C -1.796 174.152 176.117 -0.281 0.000 1.304 103 I CA -0.619 60.484 61.300 -0.328 0.000 1.019 103 I CB 1.774 39.544 38.000 -0.384 0.000 1.282 103 I HN 0.290 nan 8.210 nan 0.000 0.432 104 A N 6.559 129.348 122.820 -0.052 0.000 2.610 104 A HA 0.824 5.144 4.320 0.000 0.000 0.291 104 A C -2.228 175.494 177.584 0.230 0.000 1.086 104 A CA -0.556 51.550 52.037 0.115 0.000 0.677 104 A CB 1.795 20.786 19.000 -0.014 0.000 1.278 104 A HN 0.604 nan 8.150 nan 0.000 0.414 105 L N 0.401 121.784 121.223 0.266 0.000 2.381 105 L HA 0.641 4.981 4.340 0.000 0.000 0.268 105 L C -1.506 175.510 176.870 0.243 0.000 0.997 105 L CA -0.845 54.143 54.840 0.246 0.000 0.818 105 L CB 1.976 44.120 42.059 0.142 0.000 1.310 105 L HN 0.568 nan 8.230 nan 0.000 0.416 106 L N 2.545 123.925 121.223 0.261 0.000 2.343 106 L HA 0.360 4.700 4.340 0.000 0.000 0.278 106 L C -0.124 176.729 176.870 -0.029 0.000 0.996 106 L CA -0.072 54.833 54.840 0.109 0.000 0.831 106 L CB 1.749 43.839 42.059 0.051 0.000 1.232 106 L HN 0.484 nan 8.230 nan 0.000 0.413 107 E N 4.088 124.075 120.200 -0.355 0.000 2.152 107 E HA 0.331 4.681 4.350 0.000 0.000 0.285 107 E C -0.585 175.722 176.600 -0.489 0.000 1.043 107 E CA -0.512 55.314 56.400 -0.957 0.000 0.839 107 E CB 0.701 29.692 29.700 -1.181 0.000 1.069 107 E HN 0.510 nan 8.360 nan 0.000 0.399 108 L N 3.778 124.755 121.223 -0.410 0.000 2.482 108 L HA -0.006 4.334 4.340 0.000 0.000 0.273 108 L C 1.669 178.405 176.870 -0.224 0.000 1.228 108 L CA 0.356 55.059 54.840 -0.229 0.000 0.827 108 L CB 0.397 42.364 42.059 -0.152 0.000 1.099 108 L HN 0.763 nan 8.230 nan 0.000 0.494 109 E N 0.242 120.353 120.200 -0.148 0.000 2.208 109 E HA -0.116 4.234 4.350 0.000 0.000 0.193 109 E C 0.034 176.575 176.600 -0.098 0.000 0.988 109 E CA 0.790 57.119 56.400 -0.117 0.000 0.828 109 E CB 0.498 30.145 29.700 -0.088 0.000 0.763 109 E HN 0.533 nan 8.360 nan 0.000 0.478 110 E N -0.674 119.471 120.200 -0.091 0.000 2.392 110 E HA 0.323 4.673 4.350 0.000 0.000 0.279 110 E C -2.766 173.802 176.600 -0.054 0.000 0.964 110 E CA -2.391 53.972 56.400 -0.062 0.000 0.777 110 E CB 1.698 31.370 29.700 -0.046 0.000 1.249 110 E HN -0.185 nan 8.360 nan 0.000 0.449 111 P HA 0.080 nan 4.420 nan 0.000 0.268 111 P C -0.876 176.411 177.300 -0.022 0.000 1.208 111 P CA -0.323 62.765 63.100 -0.020 0.000 0.777 111 P CB 0.421 32.118 31.700 -0.005 0.000 0.875 112 V N -0.817 119.087 119.914 -0.017 0.000 2.713 112 V HA 0.486 4.606 4.120 0.000 0.000 0.307 112 V C -0.119 175.974 176.094 -0.003 0.000 1.052 112 V CA -1.007 61.287 62.300 -0.011 0.000 0.967 112 V CB 1.467 33.289 31.823 -0.002 0.000 1.019 112 V HN 0.261 nan 8.190 nan 0.000 0.459 113 N N 3.860 122.560 118.700 -0.000 0.000 2.402 113 N HA 0.357 5.097 4.740 0.000 0.000 0.259 113 N C 0.056 175.579 175.510 0.021 0.000 1.167 113 N CA -0.160 52.894 53.050 0.006 0.000 0.949 113 N CB 0.058 38.546 38.487 0.002 0.000 1.212 113 N HN 0.887 nan 8.380 nan 0.000 0.493 114 I N -0.305 120.284 120.570 0.031 0.000 2.588 114 I HA 0.340 4.511 4.170 0.000 0.000 0.283 114 I C 0.290 176.442 176.117 0.059 0.000 1.119 114 I CA -0.193 61.147 61.300 0.065 0.000 1.419 114 I CB 0.591 38.634 38.000 0.072 0.000 1.394 114 I HN 0.375 nan 8.210 nan 0.000 0.562 115 S N 2.280 118.038 115.700 0.096 0.000 2.688 115 S HA 0.330 4.800 4.470 0.000 0.000 0.275 115 S C 0.714 175.393 174.600 0.132 0.000 1.175 115 S CA -0.170 58.073 58.200 0.071 0.000 0.818 115 S CB 1.123 64.348 63.200 0.041 0.000 1.157 115 S HN 0.842 nan 8.310 nan 0.000 0.482 116 S N 0.599 116.341 115.700 0.071 0.000 2.420 116 S HA -0.160 4.310 4.470 0.000 0.000 0.237 116 S C 1.390 176.054 174.600 0.107 0.000 1.023 116 S CA 1.089 59.338 58.200 0.081 0.000 0.991 116 S CB -0.618 62.596 63.200 0.025 0.000 0.792 116 S HN 0.715 nan 8.310 nan 0.000 0.488 117 R N -0.118 120.418 120.500 0.059 0.000 2.265 117 R HA 0.375 4.715 4.340 0.000 0.000 0.194 117 R C -0.675 175.595 176.300 -0.050 0.000 0.931 117 R CA 0.231 56.322 56.100 -0.015 0.000 1.032 117 R CB 0.649 30.935 30.300 -0.023 0.000 0.980 117 R HN 0.281 nan 8.270 nan 0.000 0.497 118 V N 2.961 122.895 119.914 0.033 0.000 2.577 118 V HA 0.268 4.388 4.120 0.000 0.000 0.294 118 V C -0.764 175.400 176.094 0.116 0.000 1.052 118 V CA -0.897 61.396 62.300 -0.012 0.000 0.891 118 V CB 1.450 33.277 31.823 0.007 0.000 1.017 118 V HN 0.349 nan 8.190 nan 0.000 0.436 119 H N 1.406 120.518 119.070 0.069 0.000 2.932 119 H HA 0.509 5.065 4.556 0.000 0.000 0.307 119 H C -0.317 175.155 175.328 0.240 0.000 1.391 119 H CA -0.277 55.846 56.048 0.125 0.000 1.130 119 H CB 1.472 31.303 29.762 0.115 0.000 1.836 119 H HN 0.549 nan 8.280 nan 0.000 0.522 120 T N -0.961 113.826 114.554 0.389 0.000 2.802 120 T HA 0.360 4.710 4.350 0.000 0.000 0.305 120 T C 0.343 175.296 174.700 0.421 0.000 1.053 120 T CA -0.480 61.822 62.100 0.335 0.000 1.058 120 T CB 1.172 70.182 68.868 0.238 0.000 0.988 120 T HN 0.454 nan 8.240 nan 0.000 0.539 121 V N 2.666 122.699 119.914 0.199 0.000 2.667 121 V HA 0.559 4.680 4.120 0.000 0.000 0.308 121 V C -0.060 176.010 176.094 -0.041 0.000 1.048 121 V CA -1.460 60.759 62.300 -0.135 0.000 0.928 121 V CB 1.662 32.862 31.823 -1.038 0.000 1.004 121 V HN 1.091 nan 8.190 nan 0.000 0.444 122 M N 6.228 125.822 119.600 -0.010 0.000 2.188 122 M HA 0.396 4.876 4.480 0.000 0.000 0.354 122 M C -0.682 175.644 176.300 0.044 0.000 1.342 122 M CA -0.155 55.181 55.300 0.061 0.000 1.117 122 M CB 0.482 33.141 32.600 0.098 0.000 1.670 122 M HN 0.624 nan 8.290 nan 0.000 0.466 123 L N 6.776 128.050 121.223 0.085 0.000 2.472 123 L HA 0.413 4.753 4.340 0.000 0.000 0.260 123 L C -2.012 174.936 176.870 0.130 0.000 1.209 123 L CA -1.512 53.386 54.840 0.098 0.000 0.817 123 L CB 0.040 42.171 42.059 0.121 0.000 1.106 123 L HN 0.581 nan 8.230 nan 0.000 0.479 124 P HA 0.419 nan 4.420 nan 0.000 0.287 124 P C -2.764 174.613 177.300 0.128 0.000 1.292 124 P CA -2.373 60.831 63.100 0.173 0.000 0.879 124 P CB 0.827 32.713 31.700 0.309 0.000 1.214 125 P HA 0.130 nan 4.420 nan 0.000 0.271 125 P C 0.768 178.089 177.300 0.035 0.000 1.216 125 P CA 0.078 63.204 63.100 0.042 0.000 0.771 125 P CB 0.188 31.888 31.700 -0.001 0.000 0.864 126 A N 2.923 125.766 122.820 0.039 0.000 1.986 126 A HA -0.211 4.109 4.320 0.000 0.000 0.220 126 A C 2.083 179.667 177.584 -0.000 0.000 1.171 126 A CA 2.327 54.380 52.037 0.026 0.000 0.640 126 A CB -1.507 17.502 19.000 0.015 0.000 0.811 126 A HN 0.607 nan 8.150 nan 0.000 0.451 127 S N -0.418 115.270 115.700 -0.019 0.000 2.453 127 S HA -0.045 4.425 4.470 0.000 0.000 0.231 127 S C 0.784 175.339 174.600 -0.074 0.000 1.005 127 S CA 0.724 58.901 58.200 -0.039 0.000 0.949 127 S CB -0.295 62.880 63.200 -0.040 0.000 0.774 127 S HN 0.507 nan 8.310 nan 0.000 0.510 128 E N 3.383 123.515 120.200 -0.112 0.000 2.292 128 E HA 0.224 4.574 4.350 0.000 0.000 0.265 128 E C 0.321 176.762 176.600 -0.264 0.000 1.093 128 E CA 0.080 56.317 56.400 -0.271 0.000 0.922 128 E CB 0.215 29.668 29.700 -0.412 0.000 1.001 128 E HN 0.520 nan 8.360 nan 0.000 0.444 129 T N 1.158 115.578 114.554 -0.223 0.000 2.912 129 T HA 0.526 4.876 4.350 0.000 0.000 0.280 129 T C -0.172 174.413 174.700 -0.192 0.000 0.989 129 T CA -0.716 61.352 62.100 -0.053 0.000 0.995 129 T CB 0.522 69.393 68.868 0.004 0.000 1.077 129 T HN 0.296 nan 8.240 nan 0.000 0.531 130 F N 2.467 122.434 119.950 0.029 0.000 2.564 130 F HA 0.376 4.903 4.527 0.000 0.000 0.368 130 F C -2.026 173.786 175.800 0.021 0.000 1.127 130 F CA -2.097 55.917 58.000 0.023 0.000 1.170 130 F CB 1.535 40.545 39.000 0.017 0.000 1.397 130 F HN 0.434 nan 8.300 nan 0.000 0.493 131 P HA 0.119 nan 4.420 nan 0.000 0.269 131 P C -2.700 174.655 177.300 0.092 0.000 1.215 131 P CA -1.260 61.895 63.100 0.091 0.000 0.780 131 P CB 0.341 32.070 31.700 0.048 0.000 0.898 132 P HA 0.084 nan 4.420 nan 0.000 0.266 132 P C 1.071 178.394 177.300 0.039 0.000 1.195 132 P CA 1.268 64.395 63.100 0.045 0.000 0.768 132 P CB -0.098 31.622 31.700 0.033 0.000 0.838 133 G N 1.370 110.187 108.800 0.027 0.000 2.313 133 G HA2 -0.254 3.706 3.960 0.000 0.000 0.215 133 G HA3 -0.254 3.706 3.960 0.000 0.000 0.215 133 G C 0.206 175.129 174.900 0.038 0.000 1.023 133 G CA -0.073 45.041 45.100 0.025 0.000 0.626 133 G HN 0.559 nan 8.290 nan 0.000 0.503 134 M N 4.269 123.910 119.600 0.068 0.000 2.284 134 M HA 0.378 4.858 4.480 0.000 0.000 0.351 134 M C -1.742 174.613 176.300 0.092 0.000 1.443 134 M CA -1.595 53.772 55.300 0.111 0.000 1.031 134 M CB 0.248 32.967 32.600 0.198 0.000 1.893 134 M HN 0.172 nan 8.290 nan 0.000 0.456 135 P HA 0.178 nan 4.420 nan 0.000 0.276 135 P C -1.355 176.109 177.300 0.273 0.000 1.264 135 P CA -0.252 62.926 63.100 0.129 0.000 0.769 135 P CB 0.082 31.954 31.700 0.288 0.000 0.840 136 c N 4.510 123.136 118.600 0.044 0.000 2.712 136 c HA 0.601 5.171 4.570 0.000 0.000 0.308 136 c C -0.338 173.757 174.090 0.007 0.000 1.201 136 c CA -0.564 55.876 56.329 0.186 0.000 1.554 136 c CB 1.794 44.293 42.510 -0.020 0.000 2.117 136 c HN 0.604 nan 8.230 nan 0.000 0.480 137 W N 1.373 122.672 121.300 -0.002 0.000 2.819 137 W HA 0.656 5.316 4.660 0.000 0.000 0.337 137 W C -0.991 175.341 176.519 -0.312 0.000 1.077 137 W CA -0.540 56.708 57.345 -0.161 0.000 1.226 137 W CB 2.145 31.447 29.460 -0.262 0.000 1.419 137 W HN 0.476 nan 8.180 nan 0.000 0.502 138 V N 0.984 120.849 119.914 -0.081 0.000 2.667 138 V HA 0.751 4.871 4.120 0.000 0.000 0.308 138 V C 0.063 176.001 176.094 -0.261 0.000 1.048 138 V CA -0.708 61.523 62.300 -0.116 0.000 0.928 138 V CB 1.237 33.076 31.823 0.026 0.000 1.004 138 V HN 0.564 nan 8.190 nan 0.000 0.444 139 T N -0.441 113.916 114.554 -0.330 0.000 2.903 139 T HA 0.961 5.311 4.350 0.000 0.000 0.299 139 T C -0.178 174.291 174.700 -0.384 0.000 1.093 139 T CA -0.138 61.678 62.100 -0.473 0.000 1.002 139 T CB 1.913 70.285 68.868 -0.827 0.000 1.127 139 T HN 1.839 nan 8.240 nan 0.000 0.488 140 G N -0.196 108.297 108.800 -0.511 0.000 2.324 140 G HA2 0.350 4.310 3.960 0.000 0.000 0.293 140 G HA3 0.350 4.310 3.960 0.000 0.000 0.293 140 G C -1.458 173.095 174.900 -0.578 0.000 1.297 140 G CA -0.829 43.968 45.100 -0.506 0.000 0.853 140 G HN 0.680 nan 8.290 nan 0.000 0.535 141 W N 1.414 122.628 121.300 -0.144 0.000 2.862 141 W HA 0.424 5.084 4.660 0.000 0.000 0.426 141 W C 1.084 177.517 176.519 -0.144 0.000 0.950 141 W CA -0.233 56.991 57.345 -0.201 0.000 2.150 141 W CB 0.764 29.948 29.460 -0.460 0.000 1.161 141 W HN 0.836 nan 8.180 nan 0.000 0.696 142 G N 0.970 109.807 108.800 0.062 0.000 2.683 142 G HA2 0.025 3.985 3.960 0.000 0.000 0.260 142 G HA3 0.025 3.985 3.960 0.000 0.000 0.260 142 G C -0.034 174.904 174.900 0.063 0.000 1.238 142 G CA -0.291 44.849 45.100 0.067 0.000 0.934 142 G HN -0.121 nan 8.290 nan 0.000 0.534 143 D N -0.894 119.537 120.400 0.052 0.000 2.419 143 D HA 0.091 4.731 4.640 0.000 0.000 0.236 143 D C 1.631 177.947 176.300 0.026 0.000 1.165 143 D CA 0.013 54.042 54.000 0.049 0.000 0.882 143 D CB 1.521 42.339 40.800 0.029 0.000 1.201 143 D HN 0.201 nan 8.370 nan 0.000 0.443 144 V N -1.941 117.993 119.914 0.034 0.000 3.649 144 V HA 0.187 4.307 4.120 0.000 0.000 0.275 144 V C 0.355 176.451 176.094 0.004 0.000 1.281 144 V CA 0.354 62.665 62.300 0.019 0.000 1.143 144 V CB -0.165 31.676 31.823 0.030 0.000 0.892 144 V HN 0.390 nan 8.190 nan 0.000 0.441 145 D N -1.040 119.360 120.400 0.001 0.000 2.807 145 D HA 0.179 4.819 4.640 0.000 0.000 0.279 145 D C -1.159 175.133 176.300 -0.012 0.000 1.247 145 D CA -0.650 53.345 54.000 -0.009 0.000 0.749 145 D CB 0.850 41.648 40.800 -0.002 0.000 1.264 145 D HN 0.028 nan 8.370 nan 0.000 0.421 146 N N 2.527 121.215 118.700 -0.020 0.000 2.301 146 N HA 0.018 4.758 4.740 0.000 0.000 0.267 146 N C -0.222 175.285 175.510 -0.004 0.000 1.304 146 N CA 0.893 53.930 53.050 -0.021 0.000 0.851 146 N CB 0.083 38.559 38.487 -0.019 0.000 1.070 146 N HN 0.376 nan 8.380 nan 0.000 0.483 150 P HA 0.007 nan 4.420 nan 0.000 0.269 150 P C 0.565 177.953 177.300 0.147 0.000 1.217 150 P CA -0.479 62.693 63.100 0.120 0.000 0.783 150 P CB 0.592 32.379 31.700 0.144 0.000 0.898 151 L N 5.195 126.537 121.223 0.199 0.000 2.440 151 L HA 0.183 4.524 4.340 0.000 0.000 0.184 151 L C -1.088 175.964 176.870 0.305 0.000 1.111 151 L CA -0.405 54.579 54.840 0.240 0.000 0.910 151 L CB -1.610 40.635 42.059 0.310 0.000 1.455 151 L HN 0.421 nan 8.230 nan 0.000 0.523 152 P HA -0.230 nan 4.420 nan 0.000 0.274 152 P C -0.513 176.753 177.300 -0.057 0.000 1.315 152 P CA 0.517 63.366 63.100 -0.419 0.000 0.750 152 P CB -1.086 30.340 31.700 -0.457 0.000 1.153 153 F N -3.166 116.899 119.950 0.192 0.000 2.905 153 F HA -0.133 4.394 4.527 0.000 0.000 0.291 153 F C -1.631 174.415 175.800 0.411 0.000 1.002 153 F CA -0.816 57.348 58.000 0.273 0.000 0.978 153 F CB -2.832 36.296 39.000 0.214 0.000 1.036 153 F HN 0.209 nan 8.300 nan 0.000 0.820 154 P HA 0.230 nan 4.420 nan 0.000 0.271 154 P C 0.150 177.548 177.300 0.163 0.000 1.216 154 P CA -0.367 62.908 63.100 0.292 0.000 0.776 154 P CB 1.600 33.414 31.700 0.189 0.000 0.881 155 L N 3.795 125.028 121.223 0.018 0.000 2.490 155 L HA 0.105 4.445 4.340 0.000 0.000 0.274 155 L C 0.315 177.001 176.870 -0.307 0.000 1.201 155 L CA 0.989 55.520 54.840 -0.514 0.000 0.869 155 L CB -0.300 41.470 42.059 -0.481 0.000 1.123 155 L HN 0.334 nan 8.230 nan 0.000 0.484 156 K N 4.197 124.374 120.400 -0.372 0.000 2.295 156 K HA 0.588 4.908 4.320 0.000 0.000 0.239 156 K C -1.253 175.223 176.600 -0.208 0.000 0.991 156 K CA -0.866 55.313 56.287 -0.180 0.000 0.845 156 K CB 1.985 34.421 32.500 -0.107 0.000 1.197 156 K HN 0.747 nan 8.250 nan 0.000 0.441 157 Q N -0.737 119.021 119.800 -0.071 0.000 2.456 157 Q HA 0.744 5.084 4.340 0.000 0.000 0.284 157 Q C -1.661 174.400 176.000 0.103 0.000 1.061 157 Q CA -1.085 54.689 55.803 -0.048 0.000 0.799 157 Q CB 2.437 31.221 28.738 0.078 0.000 1.445 157 Q HN 0.294 nan 8.270 nan 0.000 0.411 158 V N 0.754 120.750 119.914 0.136 0.000 2.852 158 V HA 0.374 4.494 4.120 0.000 0.000 0.300 158 V C -1.564 174.430 176.094 -0.165 0.000 1.205 158 V CA -0.672 61.664 62.300 0.060 0.000 0.940 158 V CB 2.213 34.027 31.823 -0.015 0.000 1.047 158 V HN 0.836 nan 8.190 nan 0.000 0.429 159 K N 4.939 125.051 120.400 -0.481 0.000 2.339 159 K HA 0.640 4.960 4.320 0.000 0.000 0.286 159 K C -0.693 175.637 176.600 -0.449 0.000 1.050 159 K CA -0.258 55.440 56.287 -0.980 0.000 0.956 159 K CB 1.177 32.968 32.500 -1.182 0.000 0.990 159 K HN 0.762 nan 8.250 nan 0.000 0.475 160 V N 2.383 122.075 119.914 -0.371 0.000 2.604 160 V HA 0.595 4.715 4.120 0.000 0.000 0.305 160 V C -2.463 173.524 176.094 -0.178 0.000 1.043 160 V CA -2.491 59.688 62.300 -0.202 0.000 0.888 160 V CB 1.241 32.991 31.823 -0.120 0.000 0.995 160 V HN 0.778 nan 8.190 nan 0.000 0.429 161 P HA 0.328 nan 4.420 nan 0.000 0.275 161 P C -0.700 176.564 177.300 -0.059 0.000 1.227 161 P CA -0.148 62.902 63.100 -0.084 0.000 0.781 161 P CB 1.739 33.405 31.700 -0.057 0.000 0.906 162 I N 4.340 124.884 120.570 -0.044 0.000 2.488 162 I HA 0.382 4.552 4.170 0.000 0.000 0.299 162 I C 0.234 176.356 176.117 0.008 0.000 0.984 162 I CA -1.334 59.949 61.300 -0.028 0.000 1.250 162 I CB 1.389 39.376 38.000 -0.020 0.000 1.389 162 I HN 0.508 nan 8.210 nan 0.000 0.488 163 M N 4.618 124.231 119.600 0.023 0.000 2.719 163 M HA 0.581 5.061 4.480 0.000 0.000 0.291 163 M C -1.086 175.238 176.300 0.041 0.000 1.264 163 M CA -0.863 54.451 55.300 0.024 0.000 0.811 163 M CB 2.191 34.797 32.600 0.010 0.000 1.756 163 M HN 0.397 nan 8.290 nan 0.000 0.464 164 E N 1.052 121.268 120.200 0.027 0.000 2.343 164 E HA 0.190 4.540 4.350 0.000 0.000 0.269 164 E C 0.008 176.635 176.600 0.046 0.000 1.047 164 E CA -0.474 55.973 56.400 0.078 0.000 0.874 164 E CB 0.970 30.771 29.700 0.168 0.000 1.033 164 E HN 0.647 nan 8.360 nan 0.000 0.409 165 N N 1.304 120.072 118.700 0.113 0.000 2.061 165 N HA -0.238 4.502 4.740 0.000 0.000 0.193 165 N C 1.621 177.182 175.510 0.084 0.000 1.030 165 N CA 1.867 54.970 53.050 0.088 0.000 0.856 165 N CB -0.462 38.079 38.487 0.090 0.000 1.023 165 N HN 0.591 nan 8.380 nan 0.000 0.424 166 H N -0.940 118.149 119.070 0.032 0.000 2.456 166 H HA 0.110 4.666 4.556 0.000 0.000 0.296 166 H C 1.891 177.244 175.328 0.042 0.000 1.079 166 H CA 1.013 57.079 56.048 0.030 0.000 1.322 166 H CB -0.363 29.414 29.762 0.024 0.000 1.388 166 H HN 0.197 nan 8.280 nan 0.000 0.538 167 I N 0.044 120.243 120.570 -0.617 0.000 2.286 167 I HA -0.232 3.938 4.170 0.000 0.000 0.245 167 I C 2.553 178.606 176.117 -0.107 0.000 1.104 167 I CA 0.786 61.845 61.300 -0.402 0.000 1.397 167 I CB -0.335 37.431 38.000 -0.390 0.000 1.072 167 I HN 0.527 nan 8.210 nan 0.000 0.417 168 c N 1.004 119.583 118.600 -0.034 0.000 2.429 168 c HA -0.221 4.349 4.570 0.000 0.000 0.277 168 c C 2.539 176.731 174.090 0.170 0.000 1.262 168 c CA 1.782 58.171 56.329 0.100 0.000 1.733 168 c CB -0.922 41.655 42.510 0.112 0.000 2.010 168 c HN 0.553 nan 8.230 nan 0.000 0.483 169 D N 0.116 120.566 120.400 0.085 0.000 2.144 169 D HA -0.074 4.566 4.640 0.000 0.000 0.199 169 D C 2.213 178.578 176.300 0.109 0.000 0.984 169 D CA 1.655 55.709 54.000 0.090 0.000 0.834 169 D CB -0.093 40.739 40.800 0.053 0.000 0.955 169 D HN 0.553 nan 8.370 nan 0.000 0.465 170 A N 0.347 123.205 122.820 0.064 0.000 1.902 170 A HA -0.179 4.141 4.320 0.000 0.000 0.217 170 A C 2.098 179.712 177.584 0.051 0.000 1.181 170 A CA 1.441 53.507 52.037 0.048 0.000 0.623 170 A CB -0.431 18.579 19.000 0.016 0.000 0.818 170 A HN 0.173 nan 8.150 nan 0.000 0.443 171 K N -1.567 118.865 120.400 0.053 0.000 2.057 171 K HA -0.152 4.168 4.320 0.000 0.000 0.207 171 K C 1.780 178.364 176.600 -0.026 0.000 1.049 171 K CA 1.727 58.018 56.287 0.006 0.000 0.931 171 K CB -0.389 32.106 32.500 -0.007 0.000 0.714 171 K HN 0.572 nan 8.250 nan 0.000 0.440 172 Y N 0.634 120.933 120.300 -0.001 0.000 2.181 172 Y HA -0.198 4.353 4.550 0.000 0.000 0.253 172 Y C 0.280 176.175 175.900 -0.009 0.000 1.066 172 Y CA 1.651 59.749 58.100 -0.003 0.000 1.060 172 Y CB -0.514 37.938 38.460 -0.014 0.000 1.002 172 Y HN -0.200 nan 8.280 nan 0.000 0.475 173 V N 1.229 121.143 119.914 0.001 0.000 3.858 173 V HA -0.299 nan 4.120 nan 0.000 0.532 173 V C -0.274 175.814 176.094 -0.009 0.000 0.683 173 V CA -0.335 61.961 62.300 -0.007 0.000 2.076 173 V CB -0.005 31.811 31.823 -0.011 0.000 2.467 173 V HN 0.254 8.447 8.190 0.004 0.000 0.517 174 R N 5.386 125.875 120.500 -0.017 0.000 2.298 174 R HA 0.491 4.831 4.340 0.000 0.000 0.310 174 R C 1.110 177.379 176.300 -0.052 0.000 1.068 174 R CA 0.097 56.182 56.100 -0.025 0.000 0.957 174 R CB 0.757 31.043 30.300 -0.023 0.000 1.003 174 R HN 0.891 nan 8.270 nan 0.000 0.454 175 I N 4.249 124.779 120.570 -0.067 0.000 2.729 175 I HA 0.002 4.173 4.170 0.000 0.000 0.256 175 I C -0.044 175.959 176.117 -0.190 0.000 1.115 175 I CA -0.017 61.205 61.300 -0.129 0.000 1.446 175 I CB 0.700 38.627 38.000 -0.121 0.000 1.176 175 I HN 0.204 nan 8.210 nan 0.000 0.446 176 I N 0.825 121.297 120.570 -0.164 0.000 2.337 176 I HA 0.001 nan 4.170 nan 0.000 0.291 176 I C 0.371 176.428 176.117 -0.099 0.000 1.046 176 I CA 0.171 61.375 61.300 -0.161 0.000 1.324 176 I CB 0.262 38.191 38.000 -0.117 0.000 1.409 176 I HN -0.322 8.022 8.210 -0.098 -0.193 0.494 177 R N 6.061 126.493 120.500 -0.114 0.000 2.549 177 R HA 0.264 4.604 4.340 0.000 0.000 0.267 177 R C 0.434 176.664 176.300 -0.118 0.000 1.045 177 R CA -0.808 55.226 56.100 -0.111 0.000 1.115 177 R CB 0.722 30.938 30.300 -0.140 0.000 1.121 177 R HN 0.459 nan 8.270 nan 0.000 0.543 178 D N 1.127 121.450 120.400 -0.128 0.000 2.263 178 D HA -0.141 4.499 4.640 0.000 0.000 0.208 178 D C 0.844 176.998 176.300 -0.243 0.000 0.971 178 D CA 1.321 55.259 54.000 -0.104 0.000 0.867 178 D CB -0.067 40.732 40.800 -0.001 0.000 0.929 178 D HN 0.536 nan 8.370 nan 0.000 0.492 179 D N -0.728 119.354 120.400 -0.530 0.000 2.325 179 D HA -0.020 4.620 4.640 0.000 0.000 0.225 179 D C 0.584 176.780 176.300 -0.173 0.000 1.096 179 D CA -0.010 53.595 54.000 -0.659 0.000 0.844 179 D CB -0.113 40.034 40.800 -1.088 0.000 0.925 179 D HN 0.156 nan 8.370 nan 0.000 0.513 180 M N 0.298 119.838 119.600 -0.100 0.000 2.724 180 M HA 0.535 5.015 4.480 0.000 0.000 0.310 180 M C -0.881 175.443 176.300 0.041 0.000 1.217 180 M CA -1.113 54.184 55.300 -0.006 0.000 0.894 180 M CB 3.200 35.777 32.600 -0.039 0.000 1.719 180 M HN -0.054 nan 8.290 nan 0.000 0.479 181 L N 0.413 121.693 121.223 0.095 0.000 2.482 181 L HA 0.655 4.995 4.340 0.000 0.000 0.263 181 L C -1.880 175.084 176.870 0.157 0.000 0.957 181 L CA -0.464 54.434 54.840 0.098 0.000 0.836 181 L CB 1.730 43.828 42.059 0.064 0.000 1.324 181 L HN 0.825 nan 8.230 nan 0.000 0.406 182 c N 3.857 122.533 118.600 0.126 0.000 2.391 182 c HA 1.018 5.588 4.570 0.000 0.000 0.339 182 c C 0.375 174.536 174.090 0.118 0.000 1.205 182 c CA -0.199 56.241 56.329 0.185 0.000 1.937 182 c CB 0.756 43.369 42.510 0.171 0.000 2.341 182 c HN 0.970 nan 8.230 nan 0.000 0.516 183 A N 1.581 124.507 122.820 0.177 0.000 2.612 183 A HA 0.979 5.300 4.320 0.000 0.000 0.293 183 A C -0.400 177.258 177.584 0.125 0.000 1.075 183 A CA 0.326 52.403 52.037 0.067 0.000 0.680 183 A CB 1.095 20.017 19.000 -0.131 0.000 1.279 183 A HN 2.580 nan 8.150 nan 0.000 0.411 184 G N 0.571 109.396 108.800 0.042 0.000 2.570 184 G HA2 0.445 4.405 3.960 0.000 0.000 0.686 184 G HA3 0.445 4.405 3.960 0.000 0.000 0.686 184 G C -0.953 173.957 174.900 0.016 0.000 1.257 184 G CA 0.126 45.244 45.100 0.031 0.000 0.846 184 G HN 2.319 nan 8.290 nan 0.000 0.627 185 N N -2.185 116.512 118.700 -0.004 0.000 3.439 185 N HA 0.661 5.401 4.740 0.000 0.000 0.343 185 N C 1.098 176.600 175.510 -0.014 0.000 1.597 185 N CA 0.228 53.272 53.050 -0.010 0.000 0.733 185 N CB 0.217 38.693 38.487 -0.019 0.000 1.973 185 N HN 0.536 nan 8.380 nan 0.000 0.646 186 S N -1.002 114.687 115.700 -0.018 0.000 2.555 186 S HA -0.012 4.458 4.470 0.000 0.000 0.230 186 S C 0.735 175.324 174.600 -0.019 0.000 0.978 186 S CA 0.764 58.952 58.200 -0.020 0.000 0.934 186 S CB -0.413 62.776 63.200 -0.020 0.000 0.766 186 S HN 0.532 nan 8.310 nan 0.000 0.533 187 Q N -0.357 119.431 119.800 -0.020 0.000 2.245 187 Q HA 0.268 4.608 4.340 0.000 0.000 0.250 187 Q C 0.010 175.996 176.000 -0.022 0.000 0.830 187 Q CA 0.101 55.893 55.803 -0.019 0.000 0.950 187 Q CB 0.869 29.597 28.738 -0.017 0.000 1.124 187 Q HN 0.218 nan 8.270 nan 0.000 0.502 188 R N 0.837 121.321 120.500 -0.027 0.000 2.532 188 R HA 0.485 4.825 4.340 0.000 0.000 0.297 188 R C -1.524 174.760 176.300 -0.026 0.000 0.984 188 R CA -0.372 55.708 56.100 -0.034 0.000 0.884 188 R CB 1.612 31.878 30.300 -0.056 0.000 1.182 188 R HN -0.083 nan 8.270 nan 0.000 0.442 189 D N 0.290 120.677 120.400 -0.023 0.000 2.764 189 D HA 0.118 4.758 4.640 0.000 0.000 0.293 189 D C -0.917 175.370 176.300 -0.022 0.000 1.287 189 D CA -0.306 53.689 54.000 -0.008 0.000 0.768 189 D CB 1.424 42.211 40.800 -0.021 0.000 1.288 189 D HN 0.368 nan 8.370 nan 0.000 0.426 190 S N -0.450 115.234 115.700 -0.028 0.000 2.655 190 S HA 0.744 5.214 4.470 0.000 0.000 0.265 190 S C 0.022 174.555 174.600 -0.113 0.000 1.240 190 S CA -0.443 57.716 58.200 -0.068 0.000 0.986 190 S CB 1.330 64.460 63.200 -0.117 0.000 0.985 190 S HN 0.760 nan 8.310 nan 0.000 0.562 191 c N -0.054 118.480 118.600 -0.110 0.000 3.320 191 c HA 0.554 5.124 4.570 0.000 0.000 0.335 191 c C -0.745 173.288 174.090 -0.095 0.000 1.430 191 c CA -0.858 55.396 56.329 -0.124 0.000 1.271 191 c CB 0.908 43.371 42.510 -0.078 0.000 1.609 191 c HN 1.164 nan 8.230 nan 0.000 0.457 192 K N 1.070 121.413 120.400 -0.095 0.000 2.438 192 K HA 0.292 4.612 4.320 0.000 0.000 0.270 192 K C 1.080 177.703 176.600 0.037 0.000 1.095 192 K CA 2.016 58.279 56.287 -0.039 0.000 1.174 192 K CB -0.383 32.104 32.500 -0.022 0.000 0.830 192 K HN 1.559 nan 8.250 nan 0.000 0.487 193 G N 3.414 112.261 108.800 0.078 0.000 2.179 193 G HA2 -0.182 3.778 3.960 0.000 0.000 0.220 193 G HA3 -0.182 3.778 3.960 0.000 0.000 0.220 193 G C 0.328 175.342 174.900 0.190 0.000 0.990 193 G CA 0.157 45.359 45.100 0.170 0.000 0.646 193 G HN 0.739 nan 8.290 nan 0.000 0.517 194 D N 0.734 121.180 120.400 0.077 0.000 2.367 194 D HA 0.197 4.837 4.640 0.000 0.000 0.207 194 D C 1.450 177.764 176.300 0.023 0.000 1.034 194 D CA 0.612 54.639 54.000 0.044 0.000 0.861 194 D CB 0.192 40.974 40.800 -0.030 0.000 0.943 194 D HN 0.335 nan 8.370 nan 0.000 0.515 195 S N -0.465 115.252 115.700 0.028 0.000 2.558 195 S HA 0.186 4.656 4.470 0.000 0.000 0.297 195 S C 1.647 176.211 174.600 -0.060 0.000 1.283 195 S CA 1.043 59.258 58.200 0.026 0.000 1.044 195 S CB 0.668 63.945 63.200 0.129 0.000 0.789 195 S HN 0.498 nan 8.310 nan 0.000 0.500 196 G N 1.811 110.557 108.800 -0.091 0.000 2.377 196 G HA2 -0.260 3.700 3.960 0.000 0.000 0.250 196 G HA3 -0.260 3.700 3.960 0.000 0.000 0.250 196 G C 0.562 175.442 174.900 -0.034 0.000 1.039 196 G CA 0.432 45.464 45.100 -0.113 0.000 0.625 196 G HN 1.204 nan 8.290 nan 0.000 0.526 197 G N 1.339 110.137 108.800 -0.004 0.000 2.683 197 G HA2 0.505 4.465 3.960 0.000 0.000 0.260 197 G HA3 0.505 4.465 3.960 0.000 0.000 0.260 197 G C -1.949 172.981 174.900 0.050 0.000 1.238 197 G CA 0.132 45.249 45.100 0.028 0.000 0.934 197 G HN 0.522 nan 8.290 nan 0.000 0.534 198 P HA 0.314 nan 4.420 nan 0.000 0.296 198 P C -0.960 176.340 177.300 -0.000 0.000 1.301 198 P CA -0.548 62.572 63.100 0.033 0.000 0.862 198 P CB 2.096 33.823 31.700 0.045 0.000 1.046 199 L N 4.512 125.714 121.223 -0.035 0.000 2.294 199 L HA 0.410 4.750 4.340 0.000 0.000 0.283 199 L C -0.521 176.246 176.870 -0.172 0.000 1.015 199 L CA -0.908 53.832 54.840 -0.166 0.000 0.831 199 L CB 1.405 43.182 42.059 -0.469 0.000 1.217 199 L HN 0.193 nan 8.230 nan 0.000 0.420 200 V N 1.813 121.679 119.914 -0.080 0.000 2.555 200 V HA 0.648 4.768 4.120 0.000 0.000 0.302 200 V C -0.318 175.993 176.094 0.362 0.000 1.038 200 V CA -0.692 61.641 62.300 0.055 0.000 0.887 200 V CB 1.389 33.236 31.823 0.041 0.000 0.991 200 V HN 0.798 nan 8.190 nan 0.000 0.434 201 c N 4.875 123.712 118.600 0.395 0.000 2.455 201 c HA 0.660 5.230 4.570 0.000 0.000 0.320 201 c C 0.145 174.539 174.090 0.507 0.000 1.226 201 c CA -0.991 55.642 56.329 0.507 0.000 1.569 201 c CB 1.404 44.090 42.510 0.294 0.000 2.200 201 c HN 1.079 nan 8.230 nan 0.000 0.491 202 K N 1.449 121.954 120.400 0.176 0.000 2.284 202 K HA 0.611 4.931 4.320 0.000 0.000 0.287 202 K C -1.177 175.376 176.600 -0.077 0.000 1.081 202 K CA -0.177 55.904 56.287 -0.343 0.000 0.910 202 K CB 0.449 32.343 32.500 -1.009 0.000 1.088 202 K HN 0.443 nan 8.250 nan 0.000 0.478 203 V N 3.376 123.280 119.914 -0.017 0.000 2.378 203 V HA 0.157 4.277 4.120 0.000 0.000 0.288 203 V C -0.196 175.877 176.094 -0.034 0.000 1.016 203 V CA -1.154 61.151 62.300 0.009 0.000 0.840 203 V CB 0.794 32.648 31.823 0.052 0.000 0.994 203 V HN 0.982 nan 8.190 nan 0.000 0.431 204 N N 3.987 122.662 118.700 -0.042 0.000 2.725 204 N HA -0.211 4.529 4.740 0.000 0.000 0.251 204 N C 1.264 176.738 175.510 -0.061 0.000 1.031 204 N CA 1.352 54.377 53.050 -0.042 0.000 0.720 204 N CB -0.972 37.499 38.487 -0.026 0.000 0.930 204 N HN 1.568 nan 8.380 nan 0.000 0.543 205 G N -1.993 106.743 108.800 -0.107 0.000 2.196 205 G HA2 -0.350 3.610 3.960 0.000 0.000 0.268 205 G HA3 -0.350 3.610 3.960 0.000 0.000 0.268 205 G C 0.197 175.000 174.900 -0.161 0.000 0.975 205 G CA 1.140 46.155 45.100 -0.141 0.000 0.648 205 G HN 0.580 nan 8.290 nan 0.000 0.538 206 T N -0.195 114.283 114.554 -0.126 0.000 2.829 206 T HA 0.498 4.848 4.350 0.000 0.000 0.280 206 T C -0.312 174.375 174.700 -0.022 0.000 0.999 206 T CA -0.458 61.617 62.100 -0.042 0.000 0.983 206 T CB 1.261 70.150 68.868 0.035 0.000 0.968 206 T HN 0.306 nan 8.240 nan 0.000 0.446 207 W N 2.882 124.257 121.300 0.124 0.000 2.311 207 W HA 0.563 5.224 4.660 0.000 0.000 0.310 207 W C -0.242 176.281 176.519 0.007 0.000 1.274 207 W CA -0.750 56.661 57.345 0.109 0.000 1.215 207 W CB 0.508 30.068 29.460 0.168 0.000 1.227 207 W HN 0.259 nan 8.180 nan 0.000 0.523 208 L N 2.647 124.063 121.223 0.321 0.000 2.362 208 L HA 0.338 4.678 4.340 0.000 0.000 0.271 208 L C -0.035 176.881 176.870 0.076 0.000 1.002 208 L CA -1.240 53.716 54.840 0.194 0.000 0.818 208 L CB 2.051 44.307 42.059 0.328 0.000 1.298 208 L HN 0.330 nan 8.230 nan 0.000 0.420 209 Q N 1.382 121.161 119.800 -0.036 0.000 2.389 209 Q HA 0.291 4.631 4.340 0.000 0.000 0.244 209 Q C 0.462 176.399 176.000 -0.105 0.000 1.056 209 Q CA -0.138 55.591 55.803 -0.123 0.000 0.908 209 Q CB 1.528 30.173 28.738 -0.155 0.000 1.273 209 Q HN 0.846 nan 8.270 nan 0.000 0.471 210 A N 3.354 125.972 122.820 -0.336 0.000 1.930 210 A HA 0.246 4.566 4.320 0.000 0.000 0.215 210 A C 0.825 178.267 177.584 -0.237 0.000 1.176 210 A CA 1.200 52.887 52.037 -0.584 0.000 0.632 210 A CB 0.165 18.283 19.000 -1.471 0.000 0.819 210 A HN 0.724 nan 8.150 nan 0.000 0.445 211 G N -2.489 106.206 108.800 -0.175 0.000 2.682 211 G HA2 0.497 4.457 3.960 0.000 0.000 0.290 211 G HA3 0.497 4.457 3.960 0.000 0.000 0.290 211 G C -1.694 173.277 174.900 0.118 0.000 1.425 211 G CA -0.282 44.822 45.100 0.007 0.000 0.807 211 G HN 0.296 nan 8.290 nan 0.000 0.482 212 V N 0.806 120.835 119.914 0.191 0.000 2.409 212 V HA 0.321 4.441 4.120 0.000 0.000 0.291 212 V C 0.397 176.586 176.094 0.159 0.000 1.020 212 V CA -0.703 61.684 62.300 0.145 0.000 0.848 212 V CB 1.482 33.346 31.823 0.068 0.000 0.990 212 V HN 0.621 nan 8.190 nan 0.000 0.430 213 V N 4.424 124.396 119.914 0.097 0.000 2.506 213 V HA -0.021 4.099 4.120 0.000 0.000 0.296 213 V C 1.282 177.328 176.094 -0.080 0.000 1.004 213 V CA 1.392 63.575 62.300 -0.193 0.000 1.150 213 V CB 0.638 32.370 31.823 -0.152 0.000 0.911 213 V HN 1.081 nan 8.190 nan 0.000 0.476 214 S N 4.961 120.591 115.700 -0.116 0.000 2.748 214 S HA 0.116 4.586 4.470 0.000 0.000 0.241 214 S C 0.326 174.998 174.600 0.120 0.000 1.064 214 S CA -0.389 57.864 58.200 0.089 0.000 0.892 214 S CB 0.275 63.523 63.200 0.080 0.000 0.810 214 S HN 0.811 nan 8.310 nan 0.000 0.555 215 W N 3.889 125.078 121.300 -0.185 0.000 2.296 215 W HA 0.377 5.037 4.660 0.000 0.000 0.316 215 W C -1.292 175.133 176.519 -0.157 0.000 1.022 215 W CA -0.546 56.704 57.345 -0.158 0.000 1.324 215 W CB 1.148 30.542 29.460 -0.109 0.000 1.227 215 W HN 0.414 nan 8.180 nan 0.000 0.409 216 D N 2.598 122.721 120.400 -0.462 0.000 2.538 216 D HA 0.090 4.730 4.640 0.000 0.000 0.231 216 D C 0.009 175.911 176.300 -0.663 0.000 1.229 216 D CA -0.026 53.681 54.000 -0.488 0.000 0.828 216 D CB 0.160 40.818 40.800 -0.237 0.000 1.035 216 D HN 0.352 nan 8.370 nan 0.000 0.495 220 c N 0.204 118.681 118.600 -0.204 0.000 4.389 220 c HA -0.122 4.448 4.570 0.000 0.000 0.293 220 c C 0.476 174.521 174.090 -0.075 0.000 1.709 220 c CA 2.038 58.293 56.329 -0.124 0.000 2.050 220 c CB -2.009 40.439 42.510 -0.104 0.000 1.899 220 c HN 0.976 nan 8.230 nan 0.000 0.706 221 Q N -0.945 118.835 119.800 -0.033 0.000 2.593 221 Q HA 0.276 4.616 4.340 0.000 0.000 0.242 221 Q C -2.847 173.129 176.000 -0.042 0.000 0.944 221 Q CA -0.947 54.838 55.803 -0.030 0.000 1.041 221 Q CB 1.594 30.321 28.738 -0.019 0.000 1.588 221 Q HN 0.180 nan 8.270 nan 0.000 0.464 222 P HA -0.030 nan 4.420 nan 0.000 0.264 222 P C -0.713 176.533 177.300 -0.090 0.000 1.183 222 P CA 0.997 64.065 63.100 -0.053 0.000 0.763 222 P CB 0.181 31.857 31.700 -0.040 0.000 0.807 223 N N 0.392 119.030 118.700 -0.102 0.000 2.778 223 N HA -0.200 4.540 4.740 0.000 0.000 0.249 223 N C -0.323 174.965 175.510 -0.370 0.000 1.069 223 N CA 0.401 53.350 53.050 -0.168 0.000 0.831 223 N CB -0.642 37.761 38.487 -0.141 0.000 1.142 223 N HN 0.472 nan 8.380 nan 0.000 0.573 224 R N -0.430 119.883 120.500 -0.311 0.000 2.674 224 R HA 0.250 4.590 4.340 0.000 0.000 0.270 224 R C -2.648 173.645 176.300 -0.012 0.000 1.492 224 R CA -1.147 54.661 56.100 -0.486 0.000 1.624 224 R CB 0.521 30.688 30.300 -0.222 0.000 1.307 224 R HN 0.198 nan 8.270 nan 0.000 0.683 225 P HA -0.012 nan 4.420 nan 0.000 0.270 225 P C 0.546 178.032 177.300 0.310 0.000 1.227 225 P CA 0.083 63.297 63.100 0.190 0.000 0.788 225 P CB 0.766 32.576 31.700 0.184 0.000 0.926 226 G N 1.238 110.161 108.800 0.206 0.000 2.432 226 G HA2 0.341 4.301 3.960 0.000 0.000 0.239 226 G HA3 0.341 4.301 3.960 0.000 0.000 0.239 226 G C -0.090 174.951 174.900 0.234 0.000 1.291 226 G CA -0.520 44.665 45.100 0.141 0.000 0.863 226 G HN 0.419 nan 8.290 nan 0.000 0.560 227 I N 0.999 121.660 120.570 0.152 0.000 2.412 227 I HA 0.371 4.541 4.170 0.000 0.000 0.296 227 I C -0.904 175.190 176.117 -0.039 0.000 0.987 227 I CA -0.698 60.698 61.300 0.159 0.000 1.180 227 I CB 1.751 39.825 38.000 0.123 0.000 1.340 227 I HN 0.346 nan 8.210 nan 0.000 0.455 228 Y N 2.263 122.599 120.300 0.061 0.000 2.499 228 Y HA 0.360 4.910 4.550 0.000 0.000 0.347 228 Y C 0.365 176.287 175.900 0.037 0.000 0.987 228 Y CA -0.971 57.155 58.100 0.043 0.000 1.044 228 Y CB 1.962 40.427 38.460 0.009 0.000 1.245 228 Y HN 0.367 nan 8.280 nan 0.000 0.461 229 T N 2.841 117.512 114.554 0.195 0.000 2.814 229 T HA 0.200 4.550 4.350 0.000 0.000 0.297 229 T C 0.110 174.918 174.700 0.179 0.000 0.956 229 T CA -0.542 61.650 62.100 0.153 0.000 1.123 229 T CB 0.066 68.996 68.868 0.104 0.000 0.902 229 T HN 0.400 nan 8.240 nan 0.000 0.528 230 R N 3.641 124.243 120.500 0.169 0.000 2.291 230 R HA 0.195 4.535 4.340 0.000 0.000 0.333 230 R C 1.088 177.524 176.300 0.227 0.000 1.082 230 R CA -0.237 55.961 56.100 0.163 0.000 0.948 230 R CB -0.072 30.311 30.300 0.139 0.000 1.009 230 R HN 0.517 nan 8.270 nan 0.000 0.460 231 V N 3.243 123.273 119.914 0.193 0.000 2.332 231 V HA -0.309 3.811 4.120 0.000 0.000 0.248 231 V C 2.370 178.594 176.094 0.215 0.000 1.055 231 V CA 2.411 64.840 62.300 0.214 0.000 1.038 231 V CB -0.767 31.142 31.823 0.144 0.000 0.651 231 V HN 0.990 nan 8.190 nan 0.000 0.450 232 T N -1.822 112.856 114.554 0.206 0.000 2.737 232 T HA -0.363 3.987 4.350 0.000 0.000 0.269 232 T C 1.835 176.590 174.700 0.092 0.000 1.040 232 T CA 2.148 64.342 62.100 0.157 0.000 1.142 232 T CB -0.750 68.214 68.868 0.159 0.000 0.861 232 T HN 0.500 nan 8.240 nan 0.000 0.456 233 Y N 1.136 121.404 120.300 -0.053 0.000 2.403 233 Y HA -0.009 4.541 4.550 0.000 0.000 0.291 233 Y C 1.108 176.743 175.900 -0.442 0.000 1.143 233 Y CA 0.701 58.634 58.100 -0.279 0.000 1.257 233 Y CB -0.141 38.060 38.460 -0.432 0.000 0.984 233 Y HN 0.294 nan 8.280 nan 0.000 0.550 234 Y N -1.298 119.138 120.300 0.227 0.000 2.584 234 Y HA 0.175 4.725 4.550 0.000 0.000 0.254 234 Y C 1.477 177.492 175.900 0.190 0.000 1.177 234 Y CA -0.519 57.720 58.100 0.231 0.000 1.216 234 Y CB -0.233 38.375 38.460 0.247 0.000 1.172 234 Y HN 0.002 nan 8.280 nan 0.000 0.529 235 L N -0.317 121.005 121.223 0.166 0.000 2.043 235 L HA -0.277 4.063 4.340 0.000 0.000 0.212 235 L C 1.719 178.624 176.870 0.057 0.000 1.075 235 L CA 1.564 56.416 54.840 0.019 0.000 0.752 235 L CB -0.246 41.854 42.059 0.069 0.000 0.891 235 L HN 0.195 nan 8.230 nan 0.000 0.432 236 D N -0.992 119.504 120.400 0.160 0.000 2.123 236 D HA -0.243 4.397 4.640 0.000 0.000 0.196 236 D C 1.708 178.160 176.300 0.253 0.000 0.992 236 D CA 1.233 55.346 54.000 0.189 0.000 0.833 236 D CB -0.310 40.576 40.800 0.143 0.000 0.954 236 D HN 0.455 nan 8.370 nan 0.000 0.455 237 W N 1.550 122.952 121.300 0.169 0.000 2.379 237 W HA -0.057 4.603 4.660 0.000 0.000 0.307 237 W C 2.136 178.752 176.519 0.162 0.000 1.200 237 W CA 0.997 58.459 57.345 0.195 0.000 1.297 237 W CB -0.409 29.251 29.460 0.334 0.000 1.140 237 W HN -0.156 nan 8.180 nan 0.000 0.507 238 I N -0.072 120.644 120.570 0.243 0.000 2.264 238 I HA -0.349 3.821 4.170 0.000 0.000 0.248 238 I C 1.954 177.921 176.117 -0.249 0.000 1.111 238 I CA 1.271 62.513 61.300 -0.097 0.000 1.382 238 I CB -0.699 37.234 38.000 -0.111 0.000 1.060 238 I HN 0.045 nan 8.210 nan 0.000 0.418 239 H N -1.190 117.844 119.070 -0.059 0.000 2.547 239 H HA -0.028 4.528 4.556 0.000 0.000 0.266 239 H C 1.768 176.977 175.328 -0.198 0.000 0.988 239 H CA 0.640 56.611 56.048 -0.128 0.000 1.147 239 H CB -0.300 29.425 29.762 -0.062 0.000 1.365 239 H HN 0.361 nan 8.280 nan 0.000 0.589 240 H N -0.535 118.366 119.070 -0.281 0.000 2.548 240 H HA -0.051 4.506 4.556 0.000 0.000 0.268 240 H C 0.416 175.247 175.328 -0.829 0.000 0.975 240 H CA 0.848 56.585 56.048 -0.519 0.000 1.195 240 H CB 0.386 29.774 29.762 -0.623 0.000 1.397 240 H HN 0.302 nan 8.280 nan 0.000 0.572 241 Y N -1.527 118.570 120.300 -0.337 0.000 2.652 241 Y HA 0.196 4.746 4.550 0.000 0.000 0.274 241 Y C 0.712 176.132 175.900 -0.800 0.000 1.148 241 Y CA -0.074 57.712 58.100 -0.524 0.000 1.219 241 Y CB 0.955 38.940 38.460 -0.790 0.000 1.337 241 Y HN -0.177 nan 8.280 nan 0.000 0.490 242 V N 4.463 123.966 119.914 -0.686 0.000 2.472 242 V HA 0.318 4.438 4.120 0.000 0.000 0.290 242 V C -1.870 174.027 176.094 -0.328 0.000 1.037 242 V CA -1.892 59.922 62.300 -0.810 0.000 0.908 242 V CB 1.422 32.796 31.823 -0.749 0.000 0.985 242 V HN -0.042 nan 8.190 nan 0.000 0.454 243 P HA 0.245 nan 4.420 nan 0.000 0.312 243 P C -0.210 177.063 177.300 -0.045 0.000 1.308 243 P CA -0.452 62.564 63.100 -0.141 0.000 0.743 243 P CB 0.778 32.424 31.700 -0.090 0.000 1.364 244 K N 0.000 120.397 120.400 -0.005 0.000 2.780 244 K HA 0.000 4.320 4.320 0.000 0.000 0.191 244 K CA 0.000 56.302 56.287 0.026 0.000 0.838 244 K CB 0.000 32.588 32.500 0.147 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543