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 3cvg_1_D DATA FIRST_RESID 26 DATA SEQUENCE VYDGXXXXXX XPVQLRIGNG GAGQSGLVKE LADAFIKSKV DSGXXXFKVA DATA SEQUENCE WYKSDTTVTI NYLKDGIVDV GITYSPVAER ISIKHGISES PSYYAFRDHF DATA SEQUENCE XLIGPPSNPA KLSGDSDIAD XFSKXHDAAE AGNTKPPVRF LSRYDKSATN DATA SEQUENCE IKEAELWLSI GQVPWATAYS TWYHQYITFP IQALTAAILL REYTITDYGT DATA SEQUENCE YLSIPRGLRD QXVIYKKGTN DADDPLLNPA HLLVGARAKN AEXAKEFAKW DATA SEQUENCE LVSKEGGQKV IEGFKKDGQQ LYSPAPYR 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 175.868 176.094 -0.376 0.000 1.182 26 V CA 0.000 62.057 62.300 -0.405 0.000 1.235 26 V CB 0.000 31.703 31.823 -0.200 0.000 1.184 27 Y N 2.491 122.816 120.300 0.041 0.000 2.323 27 Y HA 0.479 5.020 4.550 -0.014 0.000 0.331 27 Y C 1.145 177.051 175.900 0.011 0.000 1.092 27 Y CA -0.373 57.743 58.100 0.026 0.000 1.150 27 Y CB 1.720 40.194 38.460 0.024 0.000 1.200 27 Y HN 0.576 nan 8.280 nan 0.000 0.472 28 D N 1.333 121.818 120.400 0.143 0.000 2.716 28 D HA 0.213 4.846 4.640 -0.011 0.000 0.273 28 D C 0.908 177.192 176.300 -0.026 0.000 1.024 28 D CA 1.195 55.215 54.000 0.032 0.000 0.944 28 D CB 0.694 41.504 40.800 0.016 0.000 1.186 28 D HN 0.847 nan 8.370 nan 0.000 0.485 38 V N 0.799 120.741 119.914 0.045 0.000 2.461 38 V HA 0.268 4.381 4.120 -0.011 0.000 0.275 38 V C 0.721 176.798 176.094 -0.028 0.000 1.047 38 V CA 0.309 62.632 62.300 0.038 0.000 0.955 38 V CB 0.767 32.596 31.823 0.009 0.000 0.988 38 V HN 0.534 nan 8.190 nan 0.000 0.471 39 Q N 3.183 122.920 119.800 -0.105 0.000 2.171 39 Q HA 0.446 4.779 4.340 -0.011 0.000 0.218 39 Q C -0.588 175.298 176.000 -0.191 0.000 0.822 39 Q CA -0.050 55.620 55.803 -0.220 0.000 0.987 39 Q CB 1.229 29.686 28.738 -0.469 0.000 1.144 39 Q HN 0.652 nan 8.270 nan 0.000 0.494 40 L N 0.055 121.213 121.223 -0.109 0.000 2.482 40 L HA 0.535 4.868 4.340 -0.011 0.000 0.263 40 L C -1.823 175.019 176.870 -0.045 0.000 0.957 40 L CA -0.454 54.326 54.840 -0.100 0.000 0.836 40 L CB 1.833 43.813 42.059 -0.132 0.000 1.324 40 L HN -0.112 nan 8.230 nan 0.000 0.406 41 R N 5.937 126.421 120.500 -0.026 0.000 2.451 41 R HA 0.687 5.020 4.340 -0.011 0.000 0.307 41 R C -1.210 175.144 176.300 0.091 0.000 0.965 41 R CA -0.530 55.628 56.100 0.097 0.000 0.865 41 R CB 1.684 32.120 30.300 0.228 0.000 1.174 41 R HN 0.567 nan 8.270 nan 0.000 0.455 42 I N 1.633 122.287 120.570 0.140 0.000 2.354 42 I HA 0.393 4.556 4.170 -0.011 0.000 0.292 42 I C 0.631 176.979 176.117 0.386 0.000 0.989 42 I CA -0.699 60.700 61.300 0.164 0.000 1.188 42 I CB 2.085 40.132 38.000 0.079 0.000 1.342 42 I HN 0.644 nan 8.210 nan 0.000 0.457 43 G N 4.057 113.047 108.800 0.316 0.000 2.370 43 G HA2 0.553 4.506 3.960 -0.011 0.000 0.317 43 G HA3 0.553 4.506 3.960 -0.011 0.000 0.317 43 G C -0.964 174.136 174.900 0.333 0.000 1.162 43 G CA -0.250 45.088 45.100 0.396 0.000 0.922 43 G HN 0.678 nan 8.290 nan 0.000 0.454 44 N N 0.420 119.390 118.700 0.450 0.000 3.322 44 N HA 0.527 5.260 4.740 -0.011 0.000 0.233 44 N C 0.537 176.348 175.510 0.502 0.000 1.399 44 N CA 0.177 53.435 53.050 0.347 0.000 0.894 44 N CB 0.536 39.178 38.487 0.258 0.000 1.440 44 N HN 0.506 nan 8.380 nan 0.000 0.503 45 G N -0.157 108.864 108.800 0.369 0.000 2.508 45 G HA2 0.274 4.227 3.960 -0.011 0.000 0.217 45 G HA3 0.274 4.227 3.960 -0.011 0.000 0.217 45 G C 1.061 176.203 174.900 0.402 0.000 2.004 45 G CA 0.429 45.770 45.100 0.402 0.000 0.750 45 G HN 0.742 nan 8.290 nan 0.000 0.730 46 G N 1.212 110.255 108.800 0.405 0.000 2.597 46 G HA2 -0.096 3.858 3.960 -0.011 0.000 0.222 46 G HA3 -0.096 3.858 3.960 -0.011 0.000 0.222 46 G C 1.956 177.034 174.900 0.297 0.000 1.135 46 G CA 2.127 47.421 45.100 0.324 0.000 0.759 46 G HN 0.896 nan 8.290 nan 0.000 0.595 47 A N 0.391 123.395 122.820 0.306 0.000 2.014 47 A HA 0.290 4.604 4.320 -0.011 0.000 0.218 47 A C 2.609 180.138 177.584 -0.091 0.000 1.163 47 A CA 1.858 53.979 52.037 0.141 0.000 0.652 47 A CB -0.673 18.409 19.000 0.137 0.000 0.808 47 A HN 0.547 nan 8.150 nan 0.000 0.449 48 G N -0.785 107.936 108.800 -0.133 0.000 2.424 48 G HA2 -0.231 3.722 3.960 -0.011 0.000 0.214 48 G HA3 -0.231 3.722 3.960 -0.011 0.000 0.214 48 G C 1.574 176.274 174.900 -0.333 0.000 1.202 48 G CA 0.922 45.592 45.100 -0.717 0.000 0.793 48 G HN 0.571 nan 8.290 nan 0.000 0.534 49 Q N 0.868 120.741 119.800 0.123 0.000 2.197 49 Q HA -0.168 4.165 4.340 -0.011 0.000 0.207 49 Q C 2.675 178.740 176.000 0.110 0.000 0.984 49 Q CA 2.070 57.986 55.803 0.188 0.000 0.869 49 Q CB -0.177 28.684 28.738 0.205 0.000 0.906 49 Q HN 0.604 nan 8.270 nan 0.000 0.426 50 S N -1.542 114.222 115.700 0.105 0.000 2.406 50 S HA 0.017 4.480 4.470 -0.011 0.000 0.211 50 S C 1.543 176.239 174.600 0.160 0.000 1.045 50 S CA 1.075 59.369 58.200 0.157 0.000 1.058 50 S CB -0.386 62.969 63.200 0.258 0.000 1.044 50 S HN 0.565 nan 8.310 nan 0.000 0.413 51 G N -0.278 108.556 108.800 0.057 0.000 4.248 51 G HA2 0.047 4.000 3.960 -0.011 0.000 0.218 51 G HA3 0.047 4.000 3.960 -0.011 0.000 0.218 51 G C 0.638 175.264 174.900 -0.456 0.000 0.790 51 G CA 0.264 45.371 45.100 0.013 0.000 0.844 51 G HN 0.459 nan 8.290 nan 0.000 0.588 52 L N 1.687 122.335 121.223 -0.958 0.000 2.042 52 L HA 0.091 4.424 4.340 -0.011 0.000 0.210 52 L C 2.666 179.183 176.870 -0.588 0.000 1.076 52 L CA 2.322 56.469 54.840 -1.155 0.000 0.749 52 L CB -0.537 40.962 42.059 -0.933 0.000 0.893 52 L HN 0.085 nan 8.230 nan 0.000 0.432 53 V N -0.110 119.505 119.914 -0.498 0.000 2.546 53 V HA -0.331 3.782 4.120 -0.011 0.000 0.254 53 V C 2.643 178.437 176.094 -0.500 0.000 1.076 53 V CA 2.159 64.201 62.300 -0.430 0.000 1.087 53 V CB -0.760 30.637 31.823 -0.711 0.000 0.674 53 V HN 0.560 nan 8.190 nan 0.000 0.470 54 K N -0.344 119.614 120.400 -0.737 0.000 2.029 54 K HA -0.105 4.208 4.320 -0.011 0.000 0.205 54 K C 2.204 178.465 176.600 -0.565 0.000 1.042 54 K CA 0.975 56.553 56.287 -1.182 0.000 0.949 54 K CB -0.110 31.844 32.500 -0.911 0.000 0.740 54 K HN 0.282 nan 8.250 nan 0.000 0.442 55 E N 0.951 120.951 120.200 -0.334 0.000 2.160 55 E HA -0.197 4.146 4.350 -0.011 0.000 0.195 55 E C 1.936 178.509 176.600 -0.046 0.000 0.991 55 E CA 0.812 57.136 56.400 -0.127 0.000 0.810 55 E CB -0.081 29.608 29.700 -0.018 0.000 0.742 55 E HN 0.216 nan 8.360 nan 0.000 0.466 56 L N 0.114 121.292 121.223 -0.077 0.000 2.240 56 L HA 0.009 4.342 4.340 -0.011 0.000 0.211 56 L C 2.020 179.015 176.870 0.208 0.000 1.106 56 L CA 1.294 56.220 54.840 0.142 0.000 0.793 56 L CB -0.426 41.705 42.059 0.120 0.000 0.927 56 L HN -0.007 nan 8.230 nan 0.000 0.446 57 A N -1.291 121.571 122.820 0.070 0.000 1.878 57 A HA -0.085 4.228 4.320 -0.011 0.000 0.213 57 A C 1.931 179.574 177.584 0.099 0.000 1.192 57 A CA 1.131 53.258 52.037 0.151 0.000 0.619 57 A CB -0.537 18.588 19.000 0.208 0.000 0.837 57 A HN 0.357 nan 8.150 nan 0.000 0.446 58 D N 0.469 120.869 120.400 -0.001 0.000 2.221 58 D HA -0.074 4.559 4.640 -0.011 0.000 0.204 58 D C 1.950 178.233 176.300 -0.028 0.000 0.982 58 D CA 1.408 55.396 54.000 -0.020 0.000 0.857 58 D CB -0.199 40.576 40.800 -0.041 0.000 0.934 58 D HN 0.436 nan 8.370 nan 0.000 0.475 59 A N -0.442 122.390 122.820 0.020 0.000 2.072 59 A HA -0.043 4.270 4.320 -0.011 0.000 0.216 59 A C 1.742 179.205 177.584 -0.201 0.000 1.156 59 A CA 0.193 52.262 52.037 0.054 0.000 0.701 59 A CB -0.491 18.706 19.000 0.328 0.000 0.816 59 A HN 0.208 nan 8.150 nan 0.000 0.458 60 F N -0.000 119.631 119.950 -0.531 0.000 2.743 60 F HA 0.233 4.757 4.527 -0.006 0.000 0.297 60 F C 1.482 177.087 175.800 -0.326 0.000 1.131 60 F CA 0.299 57.869 58.000 -0.716 0.000 1.426 60 F CB 0.065 38.847 39.000 -0.363 0.000 1.116 60 F HN 0.155 nan 8.300 nan 0.000 0.583 61 I N -0.624 119.734 120.570 -0.354 0.000 2.927 61 I HA -0.086 4.077 4.170 -0.011 0.000 0.268 61 I C 2.308 178.161 176.117 -0.441 0.000 1.153 61 I CA 0.383 61.305 61.300 -0.630 0.000 1.459 61 I CB -0.356 37.334 38.000 -0.517 0.000 1.149 61 I HN -0.086 nan 8.210 nan 0.000 0.443 62 K N 1.571 121.821 120.400 -0.250 0.000 2.057 62 K HA -0.169 4.144 4.320 -0.011 0.000 0.206 62 K C 2.286 178.806 176.600 -0.134 0.000 1.050 62 K CA 1.919 58.114 56.287 -0.153 0.000 0.935 62 K CB -0.021 32.442 32.500 -0.063 0.000 0.715 62 K HN 0.320 nan 8.250 nan 0.000 0.439 63 S N 0.213 115.829 115.700 -0.140 0.000 2.423 63 S HA -0.057 4.407 4.470 -0.011 0.000 0.231 63 S C 1.766 176.283 174.600 -0.138 0.000 1.014 63 S CA 0.596 58.753 58.200 -0.071 0.000 0.965 63 S CB -0.032 63.169 63.200 0.002 0.000 0.785 63 S HN 0.201 nan 8.310 nan 0.000 0.495 64 K N 1.079 121.313 120.400 -0.276 0.000 2.078 64 K HA 0.244 4.557 4.320 -0.011 0.000 0.203 64 K C 2.256 178.753 176.600 -0.172 0.000 1.043 64 K CA 1.068 57.213 56.287 -0.236 0.000 0.960 64 K CB -1.023 31.296 32.500 -0.302 0.000 0.761 64 K HN 0.351 nan 8.250 nan 0.000 0.448 65 V N 2.381 122.152 119.914 -0.239 0.000 2.594 65 V HA -0.198 3.915 4.120 -0.011 0.000 0.253 65 V C 2.058 178.092 176.094 -0.101 0.000 1.069 65 V CA 1.813 64.010 62.300 -0.171 0.000 1.082 65 V CB -0.366 31.334 31.823 -0.205 0.000 0.680 65 V HN 0.340 nan 8.190 nan 0.000 0.469 66 D N -0.324 120.022 120.400 -0.090 0.000 2.305 66 D HA -0.038 4.595 4.640 -0.011 0.000 0.206 66 D C 1.123 177.405 176.300 -0.030 0.000 0.974 66 D CA 0.724 54.695 54.000 -0.049 0.000 0.871 66 D CB 0.451 41.230 40.800 -0.035 0.000 0.947 66 D HN 0.468 nan 8.370 nan 0.000 0.516 67 S N 0.036 115.715 115.700 -0.036 0.000 2.622 67 S HA 0.528 4.992 4.470 -0.011 0.000 0.283 67 S C 0.323 174.915 174.600 -0.013 0.000 1.197 67 S CA 0.217 58.409 58.200 -0.013 0.000 1.146 67 S CB 0.409 63.612 63.200 0.006 0.000 1.007 67 S HN 0.415 nan 8.310 nan 0.000 0.478 73 K N 1.244 121.826 120.400 0.303 0.000 2.087 73 K HA 0.815 5.128 4.320 -0.011 0.000 0.255 73 K C -1.380 175.384 176.600 0.273 0.000 0.988 73 K CA -1.224 55.181 56.287 0.196 0.000 0.915 73 K CB 2.226 34.772 32.500 0.078 0.000 1.043 73 K HN 0.510 nan 8.250 nan 0.000 0.457 74 V N 1.939 121.963 119.914 0.183 0.000 2.398 74 V HA 0.302 4.415 4.120 -0.011 0.000 0.282 74 V C -0.375 175.722 176.094 0.006 0.000 1.014 74 V CA -0.933 61.458 62.300 0.152 0.000 0.838 74 V CB 1.146 33.120 31.823 0.253 0.000 1.018 74 V HN 0.915 nan 8.190 nan 0.000 0.432 75 A N 4.406 127.191 122.820 -0.058 0.000 2.322 75 A HA 0.734 5.047 4.320 -0.011 0.000 0.269 75 A C -1.048 176.466 177.584 -0.116 0.000 1.094 75 A CA -0.288 51.635 52.037 -0.190 0.000 0.807 75 A CB 0.688 19.537 19.000 -0.252 0.000 1.047 75 A HN 1.060 nan 8.150 nan 0.000 0.487 76 W N 2.074 123.105 121.300 -0.448 0.000 2.781 76 W HA 0.632 5.284 4.660 -0.013 0.000 0.333 76 W C -2.347 173.932 176.519 -0.401 0.000 1.047 76 W CA -1.174 56.003 57.345 -0.280 0.000 1.236 76 W CB 0.710 30.116 29.460 -0.090 0.000 1.394 76 W HN 0.545 nan 8.180 nan 0.000 0.466 77 Y N 5.056 125.117 120.300 -0.398 0.000 2.367 77 Y HA 0.289 4.832 4.550 -0.010 0.000 0.342 77 Y C 0.673 176.216 175.900 -0.594 0.000 0.979 77 Y CA -0.718 57.090 58.100 -0.487 0.000 1.161 77 Y CB 1.319 39.606 38.460 -0.288 0.000 1.155 77 Y HN 0.323 nan 8.280 nan 0.000 0.503 78 K N 3.379 123.353 120.400 -0.711 0.000 2.349 78 K HA 0.459 4.772 4.320 -0.011 0.000 0.289 78 K C -0.734 175.864 176.600 -0.004 0.000 1.064 78 K CA 0.103 56.131 56.287 -0.433 0.000 0.947 78 K CB 0.185 32.346 32.500 -0.564 0.000 1.007 78 K HN 0.796 nan 8.250 nan 0.000 0.478 79 S N 1.751 117.516 115.700 0.109 0.000 2.586 79 S HA 0.173 4.637 4.470 -0.011 0.000 0.277 79 S C -1.200 173.434 174.600 0.056 0.000 1.131 79 S CA -1.258 56.958 58.200 0.026 0.000 0.848 79 S CB 0.561 63.667 63.200 -0.157 0.000 1.091 79 S HN 0.682 nan 8.310 nan 0.000 0.453 80 D N 1.212 121.627 120.400 0.024 0.000 2.398 80 D HA 0.461 5.095 4.640 -0.011 0.000 0.264 80 D C 1.385 177.687 176.300 0.004 0.000 1.263 80 D CA -0.078 53.968 54.000 0.075 0.000 1.037 80 D CB -0.516 40.351 40.800 0.111 0.000 1.101 80 D HN 0.427 nan 8.370 nan 0.000 0.551 81 T N -0.599 113.974 114.554 0.031 0.000 2.544 81 T HA -0.216 4.127 4.350 -0.011 0.000 0.264 81 T C 1.923 176.594 174.700 -0.049 0.000 1.096 81 T CA 2.629 64.716 62.100 -0.021 0.000 1.181 81 T CB -0.983 67.902 68.868 0.028 0.000 0.864 81 T HN 0.549 nan 8.240 nan 0.000 0.415 82 T N 2.005 116.539 114.554 -0.034 0.000 2.665 82 T HA -0.131 4.213 4.350 -0.011 0.000 0.268 82 T C 2.159 176.789 174.700 -0.116 0.000 1.035 82 T CA 1.456 63.523 62.100 -0.055 0.000 1.151 82 T CB -0.787 68.059 68.868 -0.038 0.000 0.862 82 T HN 0.182 nan 8.240 nan 0.000 0.438 83 V N 1.427 121.231 119.914 -0.182 0.000 2.427 83 V HA -0.166 3.947 4.120 -0.011 0.000 0.248 83 V C 2.800 178.570 176.094 -0.540 0.000 1.051 83 V CA 1.916 63.985 62.300 -0.385 0.000 1.048 83 V CB -1.216 30.326 31.823 -0.468 0.000 0.666 83 V HN 0.532 nan 8.190 nan 0.000 0.456 84 T N 0.478 114.844 114.554 -0.314 0.000 2.746 84 T HA -0.112 4.231 4.350 -0.011 0.000 0.267 84 T C 1.830 176.510 174.700 -0.034 0.000 1.039 84 T CA 1.729 63.752 62.100 -0.129 0.000 1.142 84 T CB -0.272 68.579 68.868 -0.027 0.000 0.866 84 T HN 0.360 nan 8.240 nan 0.000 0.444 85 I N 1.672 122.208 120.570 -0.056 0.000 2.208 85 I HA -0.200 3.963 4.170 -0.011 0.000 0.245 85 I C 2.306 178.422 176.117 -0.003 0.000 1.097 85 I CA 1.022 62.310 61.300 -0.019 0.000 1.363 85 I CB -0.411 37.577 38.000 -0.020 0.000 1.051 85 I HN 0.203 nan 8.210 nan 0.000 0.413 86 N N 0.010 118.689 118.700 -0.035 0.000 2.270 86 N HA -0.167 4.566 4.740 -0.011 0.000 0.181 86 N C 1.826 177.380 175.510 0.072 0.000 1.016 86 N CA 1.122 54.167 53.050 -0.008 0.000 0.870 86 N CB -0.321 38.140 38.487 -0.044 0.000 0.979 86 N HN 0.302 nan 8.380 nan 0.000 0.431 87 Y N 1.612 121.866 120.300 -0.077 0.000 2.128 87 Y HA -0.018 4.525 4.550 -0.011 0.000 0.284 87 Y C 2.349 178.177 175.900 -0.120 0.000 1.154 87 Y CA 0.457 58.479 58.100 -0.129 0.000 1.149 87 Y CB -0.812 37.560 38.460 -0.147 0.000 0.976 87 Y HN -0.001 nan 8.280 nan 0.000 0.505 88 L N -0.307 120.974 121.223 0.097 0.000 2.141 88 L HA -0.209 4.124 4.340 -0.011 0.000 0.209 88 L C 2.539 179.414 176.870 0.010 0.000 1.094 88 L CA 1.318 56.174 54.840 0.027 0.000 0.763 88 L CB -0.456 41.619 42.059 0.027 0.000 0.908 88 L HN 0.109 nan 8.230 nan 0.000 0.437 89 K N 0.306 120.718 120.400 0.019 0.000 2.002 89 K HA -0.182 4.132 4.320 -0.011 0.000 0.209 89 K C 0.892 177.489 176.600 -0.006 0.000 1.048 89 K CA 1.723 58.014 56.287 0.008 0.000 0.930 89 K CB 0.047 32.552 32.500 0.007 0.000 0.714 89 K HN 0.280 nan 8.250 nan 0.000 0.438 90 D N -0.416 119.981 120.400 -0.006 0.000 2.325 90 D HA 0.078 4.711 4.640 -0.011 0.000 0.234 90 D C 0.476 176.742 176.300 -0.057 0.000 1.122 90 D CA 0.696 54.680 54.000 -0.026 0.000 0.850 90 D CB 0.388 41.177 40.800 -0.019 0.000 0.921 90 D HN 0.525 nan 8.370 nan 0.000 0.513 91 G N 1.677 110.441 108.800 -0.060 0.000 2.273 91 G HA2 -0.279 3.674 3.960 -0.011 0.000 0.280 91 G HA3 -0.279 3.674 3.960 -0.011 0.000 0.280 91 G C 0.981 175.783 174.900 -0.164 0.000 1.047 91 G CA -0.097 44.950 45.100 -0.088 0.000 0.869 91 G HN 0.318 nan 8.290 nan 0.000 0.502 92 I N -0.581 119.840 120.570 -0.248 0.000 2.480 92 I HA 0.078 4.242 4.170 -0.011 0.000 0.251 92 I C 1.730 177.456 176.117 -0.652 0.000 1.124 92 I CA 1.832 62.814 61.300 -0.529 0.000 1.444 92 I CB -0.548 36.976 38.000 -0.793 0.000 1.098 92 I HN 0.443 nan 8.210 nan 0.000 0.428 93 V N -2.547 117.129 119.914 -0.396 0.000 2.864 93 V HA 0.489 4.602 4.120 -0.011 0.000 0.314 93 V C 0.659 176.705 176.094 -0.080 0.000 1.073 93 V CA -0.736 61.447 62.300 -0.196 0.000 0.956 93 V CB 2.405 34.198 31.823 -0.049 0.000 1.023 93 V HN 0.014 nan 8.190 nan 0.000 0.435 94 D N 1.208 121.583 120.400 -0.042 0.000 2.144 94 D HA 0.076 4.709 4.640 -0.011 0.000 0.207 94 D C 0.760 177.032 176.300 -0.046 0.000 0.970 94 D CA 2.077 56.045 54.000 -0.053 0.000 0.853 94 D CB 0.760 41.516 40.800 -0.073 0.000 1.007 94 D HN 0.717 nan 8.370 nan 0.000 0.469 95 V N -2.509 117.376 119.914 -0.049 0.000 3.040 95 V HA 0.893 5.007 4.120 -0.011 0.000 0.312 95 V C -0.171 175.930 176.094 0.013 0.000 1.115 95 V CA -0.886 61.394 62.300 -0.034 0.000 0.998 95 V CB 1.949 33.734 31.823 -0.063 0.000 1.042 95 V HN 0.083 nan 8.190 nan 0.000 0.433 96 G N 1.598 110.413 108.800 0.024 0.000 2.620 96 G HA2 0.735 4.688 3.960 -0.011 0.000 0.301 96 G HA3 0.735 4.688 3.960 -0.011 0.000 0.301 96 G C -1.365 173.539 174.900 0.007 0.000 1.347 96 G CA -0.850 44.275 45.100 0.042 0.000 0.971 96 G HN 0.845 nan 8.290 nan 0.000 0.488 97 I N 2.291 122.851 120.570 -0.016 0.000 2.330 97 I HA 0.384 4.548 4.170 -0.011 0.000 0.289 97 I C 0.629 176.534 176.117 -0.353 0.000 1.001 97 I CA -0.499 60.727 61.300 -0.125 0.000 1.193 97 I CB 1.718 39.688 38.000 -0.050 0.000 1.345 97 I HN 0.626 nan 8.210 nan 0.000 0.461 98 T N 1.724 116.022 114.554 -0.426 0.000 2.883 98 T HA 0.540 4.883 4.350 -0.011 0.000 0.284 98 T C -0.629 173.643 174.700 -0.713 0.000 1.041 98 T CA -0.525 61.234 62.100 -0.568 0.000 1.007 98 T CB 1.590 70.323 68.868 -0.226 0.000 1.220 98 T HN 0.298 nan 8.240 nan 0.000 0.552 99 Y N -0.072 120.224 120.300 -0.005 0.000 2.555 99 Y HA 0.685 5.228 4.550 -0.012 0.000 0.317 99 Y C 0.462 176.373 175.900 0.017 0.000 0.928 99 Y CA -1.013 57.083 58.100 -0.006 0.000 1.116 99 Y CB 0.545 39.016 38.460 0.017 0.000 1.169 99 Y HN 0.744 nan 8.280 nan 0.000 0.627 100 S N 0.659 116.394 115.700 0.058 0.000 2.446 100 S HA 0.352 4.815 4.470 -0.011 0.000 0.230 100 S C -2.500 172.045 174.600 -0.091 0.000 1.051 100 S CA -1.030 57.180 58.200 0.016 0.000 1.113 100 S CB 1.100 64.315 63.200 0.025 0.000 1.184 100 S HN -0.009 nan 8.310 nan 0.000 0.435 101 P HA -0.119 nan 4.420 nan 0.000 0.216 101 P C 1.506 178.708 177.300 -0.164 0.000 1.150 101 P CA 0.736 63.688 63.100 -0.247 0.000 0.843 101 P CB 0.252 31.833 31.700 -0.198 0.000 0.787 102 V N -0.630 119.227 119.914 -0.095 0.000 2.453 102 V HA -0.114 3.999 4.120 -0.011 0.000 0.247 102 V C 2.017 178.066 176.094 -0.076 0.000 1.048 102 V CA 2.139 64.394 62.300 -0.076 0.000 1.049 102 V CB -1.154 30.642 31.823 -0.045 0.000 0.672 102 V HN 0.046 nan 8.190 nan 0.000 0.457 103 A N -0.690 122.092 122.820 -0.063 0.000 2.016 103 A HA -0.113 4.201 4.320 -0.011 0.000 0.217 103 A C 1.971 179.515 177.584 -0.067 0.000 1.162 103 A CA 1.421 53.428 52.037 -0.049 0.000 0.662 103 A CB -0.366 18.618 19.000 -0.027 0.000 0.812 103 A HN 0.665 nan 8.150 nan 0.000 0.450 104 E N -0.592 119.549 120.200 -0.097 0.000 2.107 104 E HA -0.127 4.216 4.350 -0.011 0.000 0.191 104 E C 2.244 178.783 176.600 -0.101 0.000 0.982 104 E CA 0.903 57.241 56.400 -0.104 0.000 0.809 104 E CB -0.104 29.496 29.700 -0.168 0.000 0.756 104 E HN 0.581 nan 8.360 nan 0.000 0.459 105 R N 0.963 121.391 120.500 -0.120 0.000 2.057 105 R HA -0.069 4.264 4.340 -0.011 0.000 0.229 105 R C 2.311 178.530 176.300 -0.136 0.000 1.136 105 R CA 1.014 57.045 56.100 -0.115 0.000 0.952 105 R CB -0.203 30.030 30.300 -0.112 0.000 0.848 105 R HN 0.120 nan 8.270 nan 0.000 0.430 106 I N 0.714 121.193 120.570 -0.153 0.000 2.194 106 I HA -0.339 3.824 4.170 -0.011 0.000 0.246 106 I C 2.592 178.539 176.117 -0.284 0.000 1.093 106 I CA 1.581 62.725 61.300 -0.260 0.000 1.355 106 I CB -0.429 37.472 38.000 -0.165 0.000 1.046 106 I HN 0.322 nan 8.210 nan 0.000 0.413 107 S N 1.127 116.762 115.700 -0.108 0.000 2.374 107 S HA -0.214 4.250 4.470 -0.011 0.000 0.227 107 S C 1.987 176.571 174.600 -0.026 0.000 1.037 107 S CA 1.650 59.835 58.200 -0.024 0.000 1.024 107 S CB -0.347 62.843 63.200 -0.015 0.000 0.861 107 S HN 0.373 nan 8.310 nan 0.000 0.456 108 I N 0.967 121.501 120.570 -0.059 0.000 2.233 108 I HA -0.110 4.053 4.170 -0.011 0.000 0.243 108 I C 2.630 178.717 176.117 -0.050 0.000 1.093 108 I CA 1.373 62.652 61.300 -0.036 0.000 1.380 108 I CB -0.401 37.578 38.000 -0.035 0.000 1.067 108 I HN 0.321 nan 8.210 nan 0.000 0.413 109 K N 0.402 120.725 120.400 -0.128 0.000 2.152 109 K HA -0.212 4.101 4.320 -0.011 0.000 0.206 109 K C 1.697 178.266 176.600 -0.053 0.000 1.048 109 K CA 1.416 57.623 56.287 -0.133 0.000 0.933 109 K CB -0.035 32.326 32.500 -0.232 0.000 0.721 109 K HN 0.381 nan 8.250 nan 0.000 0.447 110 H N -0.880 118.185 119.070 -0.009 0.000 2.533 110 H HA 0.148 4.697 4.556 -0.012 0.000 0.271 110 H C 1.136 176.461 175.328 -0.006 0.000 1.000 110 H CA 0.589 56.632 56.048 -0.008 0.000 1.149 110 H CB 0.373 30.128 29.762 -0.011 0.000 1.375 110 H HN 0.516 nan 8.280 nan 0.000 0.582 111 G N 1.151 110.006 108.800 0.091 0.000 2.166 111 G HA2 -0.329 3.624 3.960 -0.011 0.000 0.260 111 G HA3 -0.329 3.624 3.960 -0.011 0.000 0.260 111 G C 1.285 176.216 174.900 0.051 0.000 0.986 111 G CA 0.683 45.817 45.100 0.056 0.000 0.683 111 G HN 0.509 nan 8.290 nan 0.000 0.527 112 I N 0.150 120.759 120.570 0.066 0.000 2.493 112 I HA 0.023 4.186 4.170 -0.011 0.000 0.254 112 I C 1.340 177.476 176.117 0.031 0.000 1.160 112 I CA 1.207 62.536 61.300 0.047 0.000 1.445 112 I CB -0.162 37.873 38.000 0.058 0.000 1.086 112 I HN 0.252 nan 8.210 nan 0.000 0.433 113 S N -1.012 114.706 115.700 0.031 0.000 2.697 113 S HA 0.466 4.929 4.470 -0.011 0.000 0.289 113 S C -0.380 174.242 174.600 0.038 0.000 1.149 113 S CA -0.877 57.342 58.200 0.031 0.000 0.850 113 S CB 2.287 65.506 63.200 0.030 0.000 1.151 113 S HN 0.070 nan 8.310 nan 0.000 0.491 114 E N 0.476 120.710 120.200 0.057 0.000 2.819 114 E HA 0.577 4.920 4.350 -0.011 0.000 0.241 114 E C -0.698 175.949 176.600 0.079 0.000 0.987 114 E CA -0.781 55.657 56.400 0.064 0.000 1.024 114 E CB 0.677 30.423 29.700 0.076 0.000 1.448 114 E HN 0.391 nan 8.360 nan 0.000 0.484 115 S N 1.193 116.939 115.700 0.078 0.000 2.454 115 S HA 0.463 4.927 4.470 -0.011 0.000 0.306 115 S C -2.301 172.349 174.600 0.085 0.000 1.100 115 S CA -1.212 57.022 58.200 0.056 0.000 1.087 115 S CB 0.757 63.970 63.200 0.021 0.000 1.019 115 S HN 0.361 nan 8.310 nan 0.000 0.480 116 P HA 0.536 nan 4.420 nan 0.000 0.342 116 P C -0.993 176.340 177.300 0.055 0.000 1.231 116 P CA -0.622 62.446 63.100 -0.052 0.000 0.801 116 P CB 0.888 32.472 31.700 -0.194 0.000 1.419 117 S N -1.369 114.348 115.700 0.029 0.000 2.616 117 S HA 0.468 4.931 4.470 -0.011 0.000 0.277 117 S C -0.880 173.832 174.600 0.186 0.000 1.234 117 S CA -0.488 57.828 58.200 0.195 0.000 1.028 117 S CB 0.029 63.284 63.200 0.092 0.000 0.988 117 S HN 0.360 nan 8.310 nan 0.000 0.522 118 Y N 0.618 120.984 120.300 0.110 0.000 2.345 118 Y HA 0.301 4.844 4.550 -0.011 0.000 0.331 118 Y C -0.526 175.379 175.900 0.009 0.000 0.959 118 Y CA -1.156 56.987 58.100 0.072 0.000 1.204 118 Y CB 0.830 39.312 38.460 0.036 0.000 1.135 118 Y HN 0.739 nan 8.280 nan 0.000 0.477 119 Y N 3.324 123.585 120.300 -0.065 0.000 2.828 119 Y HA 0.066 4.609 4.550 -0.012 0.000 0.359 119 Y C 1.061 176.831 175.900 -0.218 0.000 1.258 119 Y CA -0.274 57.598 58.100 -0.380 0.000 1.652 119 Y CB 0.060 38.369 38.460 -0.252 0.000 1.232 119 Y HN 0.829 nan 8.280 nan 0.000 0.513 120 A N 5.977 128.774 122.820 -0.038 0.000 1.825 120 A HA 0.101 4.414 4.320 -0.011 0.000 0.214 120 A C 0.284 177.998 177.584 0.218 0.000 1.206 120 A CA 1.929 54.006 52.037 0.066 0.000 0.609 120 A CB -0.407 18.587 19.000 -0.010 0.000 0.851 120 A HN 0.770 nan 8.150 nan 0.000 0.445 121 F N -4.286 115.689 119.950 0.041 0.000 3.129 121 F HA 0.746 5.267 4.527 -0.011 0.000 0.326 121 F C -0.533 175.332 175.800 0.108 0.000 1.202 121 F CA -1.500 56.517 58.000 0.028 0.000 0.929 121 F CB 1.089 40.048 39.000 -0.069 0.000 1.473 121 F HN -0.131 nan 8.300 nan 0.000 0.512 122 R N 0.922 121.594 120.500 0.287 0.000 2.435 122 R HA 0.326 4.660 4.340 -0.011 0.000 0.308 122 R C -1.745 174.508 176.300 -0.079 0.000 0.975 122 R CA -0.669 55.497 56.100 0.111 0.000 0.867 122 R CB 1.485 31.882 30.300 0.162 0.000 1.171 122 R HN 0.724 nan 8.270 nan 0.000 0.470 123 D N 0.629 120.908 120.400 -0.201 0.000 2.340 123 D HA 0.183 4.816 4.640 -0.011 0.000 0.251 123 D C -0.709 175.257 176.300 -0.556 0.000 1.080 123 D CA -0.086 53.753 54.000 -0.268 0.000 0.971 123 D CB 0.834 41.483 40.800 -0.251 0.000 1.137 123 D HN 0.418 nan 8.370 nan 0.000 0.475 124 H N 1.717 120.794 119.070 0.011 0.000 2.689 124 H HA 0.284 4.833 4.556 -0.011 0.000 0.346 124 H C -0.535 174.773 175.328 -0.033 0.000 1.037 124 H CA -0.496 55.539 56.048 -0.021 0.000 1.234 124 H CB 0.390 30.161 29.762 0.015 0.000 1.572 124 H HN 0.280 nan 8.280 nan 0.000 0.524 128 I N 1.987 122.736 120.570 0.299 0.000 2.910 128 I HA 1.133 5.296 4.170 -0.011 0.000 0.310 128 I C 0.250 176.580 176.117 0.355 0.000 1.043 128 I CA -0.062 61.396 61.300 0.263 0.000 1.053 128 I CB 1.961 40.021 38.000 0.100 0.000 1.242 128 I HN 0.693 nan 8.210 nan 0.000 0.452 129 G N 1.408 110.397 108.800 0.316 0.000 2.600 129 G HA2 0.646 4.599 3.960 -0.011 0.000 0.293 129 G HA3 0.646 4.599 3.960 -0.011 0.000 0.293 129 G C -3.300 171.588 174.900 -0.019 0.000 1.408 129 G CA -1.187 43.901 45.100 -0.020 0.000 0.782 129 G HN 0.620 nan 8.290 nan 0.000 0.482 130 P HA 0.262 nan 4.420 nan 0.000 0.275 130 P C -2.180 175.137 177.300 0.027 0.000 1.228 130 P CA -1.077 61.963 63.100 -0.100 0.000 0.786 130 P CB 1.893 33.499 31.700 -0.157 0.000 0.927 131 P HA -0.207 nan 4.420 nan 0.000 0.216 131 P C 1.769 179.117 177.300 0.080 0.000 1.154 131 P CA 2.098 65.226 63.100 0.046 0.000 0.865 131 P CB -0.410 31.300 31.700 0.016 0.000 0.789 132 S N -1.557 114.172 115.700 0.048 0.000 2.493 132 S HA -0.179 4.285 4.470 -0.011 0.000 0.243 132 S C 1.083 175.733 174.600 0.084 0.000 0.991 132 S CA 0.828 59.058 58.200 0.050 0.000 0.957 132 S CB -1.565 61.649 63.200 0.023 0.000 0.756 132 S HN 0.126 nan 8.310 nan 0.000 0.521 133 N N 2.256 121.033 118.700 0.128 0.000 2.678 133 N HA -0.111 4.622 4.740 -0.011 0.000 0.268 133 N C -1.368 174.225 175.510 0.138 0.000 1.010 133 N CA 0.834 53.995 53.050 0.184 0.000 0.784 133 N CB -0.534 38.113 38.487 0.267 0.000 0.905 133 N HN 0.370 nan 8.380 nan 0.000 0.552 134 P HA -0.084 nan 4.420 nan 0.000 0.225 134 P C 0.757 178.098 177.300 0.068 0.000 1.148 134 P CA 1.426 64.582 63.100 0.094 0.000 0.779 134 P CB 0.023 31.775 31.700 0.086 0.000 0.780 135 A N 0.029 122.902 122.820 0.089 0.000 2.251 135 A HA 0.089 4.402 4.320 -0.011 0.000 0.209 135 A C 0.895 178.420 177.584 -0.099 0.000 1.187 135 A CA 0.012 51.992 52.037 -0.095 0.000 0.823 135 A CB -0.757 18.022 19.000 -0.369 0.000 0.846 135 A HN 0.085 nan 8.150 nan 0.000 0.486 136 K N -0.427 119.955 120.400 -0.029 0.000 3.096 136 K HA -0.152 4.161 4.320 -0.011 0.000 0.266 136 K C -0.735 175.839 176.600 -0.044 0.000 1.043 136 K CA 0.399 56.678 56.287 -0.014 0.000 0.758 136 K CB -2.031 30.460 32.500 -0.015 0.000 1.260 136 K HN 0.540 nan 8.250 nan 0.000 0.481 137 L N 0.865 122.025 121.223 -0.106 0.000 2.416 137 L HA 0.110 4.444 4.340 -0.011 0.000 0.272 137 L C 0.949 177.846 176.870 0.046 0.000 1.161 137 L CA 0.017 54.789 54.840 -0.114 0.000 0.845 137 L CB 1.250 43.115 42.059 -0.323 0.000 1.119 137 L HN 0.152 nan 8.230 nan 0.000 0.464 138 S N 1.302 117.030 115.700 0.047 0.000 2.437 138 S HA 0.373 4.836 4.470 -0.011 0.000 0.305 138 S C 1.084 175.742 174.600 0.097 0.000 1.109 138 S CA -0.425 57.822 58.200 0.079 0.000 1.099 138 S CB 1.566 64.791 63.200 0.042 0.000 1.004 138 S HN 0.804 nan 8.310 nan 0.000 0.475 139 G N 3.495 112.367 108.800 0.121 0.000 2.601 139 G HA2 -0.146 3.807 3.960 -0.011 0.000 0.214 139 G HA3 -0.146 3.807 3.960 -0.011 0.000 0.214 139 G C 0.711 175.649 174.900 0.062 0.000 1.132 139 G CA 0.678 45.840 45.100 0.103 0.000 0.761 139 G HN 0.740 nan 8.290 nan 0.000 0.550 140 D N -0.022 120.407 120.400 0.049 0.000 2.201 140 D HA 0.086 4.719 4.640 -0.011 0.000 0.209 140 D C 1.745 178.061 176.300 0.028 0.000 0.961 140 D CA 0.230 54.249 54.000 0.031 0.000 0.861 140 D CB 0.170 40.984 40.800 0.023 0.000 0.997 140 D HN 0.174 nan 8.370 nan 0.000 0.486 141 S N 1.528 117.245 115.700 0.028 0.000 2.560 141 S HA 0.016 4.479 4.470 -0.011 0.000 0.276 141 S C 0.112 174.727 174.600 0.027 0.000 1.350 141 S CA -0.292 57.920 58.200 0.020 0.000 1.024 141 S CB 0.363 63.570 63.200 0.012 0.000 0.864 141 S HN 0.310 nan 8.310 nan 0.000 0.536 142 D N 0.025 120.436 120.400 0.019 0.000 2.383 142 D HA 0.073 4.706 4.640 -0.011 0.000 0.248 142 D C 1.180 177.499 176.300 0.032 0.000 1.170 142 D CA -0.728 53.285 54.000 0.022 0.000 0.977 142 D CB 0.570 41.375 40.800 0.008 0.000 1.120 142 D HN 0.309 nan 8.370 nan 0.000 0.481 143 I N 1.398 121.992 120.570 0.040 0.000 2.248 143 I HA -0.229 3.934 4.170 -0.011 0.000 0.248 143 I C 2.293 178.445 176.117 0.058 0.000 1.107 143 I CA 1.931 63.274 61.300 0.072 0.000 1.373 143 I CB -0.785 37.242 38.000 0.045 0.000 1.055 143 I HN 0.585 nan 8.210 nan 0.000 0.418 144 A N -0.385 122.420 122.820 -0.026 0.000 1.902 144 A HA -0.125 4.189 4.320 -0.011 0.000 0.217 144 A C 1.407 178.990 177.584 -0.001 0.000 1.181 144 A CA 1.314 53.314 52.037 -0.061 0.000 0.623 144 A CB -0.795 18.159 19.000 -0.077 0.000 0.818 144 A HN 0.457 nan 8.150 nan 0.000 0.443 148 S N 0.700 116.436 115.700 0.061 0.000 2.382 148 S HA -0.092 4.371 4.470 -0.011 0.000 0.228 148 S C 1.190 175.802 174.600 0.020 0.000 1.027 148 S CA 1.100 59.332 58.200 0.053 0.000 0.991 148 S CB -0.194 63.008 63.200 0.005 0.000 0.823 148 S HN 0.242 nan 8.310 nan 0.000 0.469 152 D N 2.035 122.431 120.400 -0.005 0.000 2.117 152 D HA 0.004 4.637 4.640 -0.011 0.000 0.198 152 D C 1.982 178.172 176.300 -0.184 0.000 0.982 152 D CA 1.494 55.470 54.000 -0.039 0.000 0.828 152 D CB -0.299 40.516 40.800 0.025 0.000 0.967 152 D HN 0.458 nan 8.370 nan 0.000 0.464 153 A N 1.188 123.879 122.820 -0.216 0.000 1.898 153 A HA 0.007 4.321 4.320 -0.011 0.000 0.216 153 A C 2.335 179.750 177.584 -0.281 0.000 1.181 153 A CA 2.029 53.944 52.037 -0.203 0.000 0.620 153 A CB -0.650 18.241 19.000 -0.181 0.000 0.819 153 A HN 0.229 nan 8.150 nan 0.000 0.442 154 A N -0.398 122.122 122.820 -0.500 0.000 1.902 154 A HA -0.149 4.164 4.320 -0.011 0.000 0.217 154 A C 1.931 179.204 177.584 -0.518 0.000 1.181 154 A CA 1.676 53.307 52.037 -0.676 0.000 0.623 154 A CB -0.418 17.639 19.000 -1.572 0.000 0.818 154 A HN 0.443 nan 8.150 nan 0.000 0.443 155 E N -0.138 119.748 120.200 -0.524 0.000 2.153 155 E HA -0.103 4.240 4.350 -0.011 0.000 0.194 155 E C 2.206 178.731 176.600 -0.125 0.000 0.988 155 E CA 1.161 57.408 56.400 -0.254 0.000 0.811 155 E CB -0.436 29.104 29.700 -0.268 0.000 0.746 155 E HN 0.593 nan 8.360 nan 0.000 0.466 156 A N 0.373 123.114 122.820 -0.132 0.000 2.016 156 A HA 0.111 4.425 4.320 -0.011 0.000 0.217 156 A C 1.869 179.420 177.584 -0.055 0.000 1.162 156 A CA 1.062 53.055 52.037 -0.073 0.000 0.662 156 A CB -0.592 18.366 19.000 -0.069 0.000 0.812 156 A HN 0.270 nan 8.150 nan 0.000 0.450 157 G N 0.976 109.732 108.800 -0.074 0.000 2.449 157 G HA2 -0.338 3.615 3.960 -0.011 0.000 0.304 157 G HA3 -0.338 3.615 3.960 -0.011 0.000 0.304 157 G C 0.248 175.137 174.900 -0.019 0.000 0.962 157 G CA 0.808 45.886 45.100 -0.037 0.000 0.943 157 G HN 0.934 nan 8.290 nan 0.000 0.514 158 N N -0.511 118.174 118.700 -0.025 0.000 2.235 158 N HA 0.083 4.816 4.740 -0.011 0.000 0.231 158 N C 0.643 176.147 175.510 -0.010 0.000 1.177 158 N CA 0.577 53.620 53.050 -0.013 0.000 0.874 158 N CB 0.029 38.508 38.487 -0.014 0.000 1.097 158 N HN 0.538 nan 8.380 nan 0.000 0.518 159 T N -1.626 112.922 114.554 -0.010 0.000 2.881 159 T HA 0.546 4.889 4.350 -0.011 0.000 0.278 159 T C -0.329 174.374 174.700 0.006 0.000 0.982 159 T CA -0.513 61.586 62.100 -0.002 0.000 0.989 159 T CB 1.957 70.825 68.868 0.001 0.000 1.058 159 T HN -0.104 nan 8.240 nan 0.000 0.529 160 K N 2.575 122.981 120.400 0.010 0.000 2.535 160 K HA 0.503 4.816 4.320 -0.011 0.000 0.253 160 K C -2.380 174.228 176.600 0.013 0.000 0.953 160 K CA -2.072 54.221 56.287 0.010 0.000 0.863 160 K CB 1.179 33.684 32.500 0.008 0.000 1.111 160 K HN 0.569 nan 8.250 nan 0.000 0.431 161 P HA 0.376 nan 4.420 nan 0.000 0.277 161 P C -2.693 174.621 177.300 0.023 0.000 1.271 161 P CA -1.507 61.600 63.100 0.011 0.000 0.795 161 P CB 0.244 31.946 31.700 0.003 0.000 1.101 162 P HA 0.009 nan 4.420 nan 0.000 0.269 162 P C -0.247 177.092 177.300 0.065 0.000 1.215 162 P CA 0.060 63.180 63.100 0.034 0.000 0.780 162 P CB 0.392 32.115 31.700 0.038 0.000 0.898 163 V N 4.749 124.695 119.914 0.053 0.000 2.455 163 V HA 0.194 4.308 4.120 -0.011 0.000 0.273 163 V C 1.041 177.228 176.094 0.154 0.000 1.045 163 V CA 0.288 62.652 62.300 0.106 0.000 0.976 163 V CB -0.545 31.253 31.823 -0.043 0.000 0.993 163 V HN 0.531 nan 8.190 nan 0.000 0.475 164 R N 3.725 124.400 120.500 0.293 0.000 2.725 164 R HA 0.578 4.911 4.340 -0.011 0.000 0.277 164 R C -1.543 175.072 176.300 0.525 0.000 0.987 164 R CA -0.702 55.636 56.100 0.397 0.000 0.901 164 R CB 2.693 33.148 30.300 0.260 0.000 1.207 164 R HN 0.581 nan 8.270 nan 0.000 0.463 165 F N 2.617 122.853 119.950 0.477 0.000 2.493 165 F HA 0.442 4.962 4.527 -0.011 0.000 0.329 165 F C -1.092 174.885 175.800 0.294 0.000 1.126 165 F CA -0.922 57.353 58.000 0.459 0.000 0.937 165 F CB 1.132 40.556 39.000 0.706 0.000 1.146 165 F HN 0.341 nan 8.300 nan 0.000 0.442 166 L N 5.868 126.840 121.223 -0.418 0.000 2.265 166 L HA 0.489 4.822 4.340 -0.011 0.000 0.288 166 L C -0.395 176.197 176.870 -0.463 0.000 1.058 166 L CA -0.085 54.554 54.840 -0.335 0.000 0.809 166 L CB 0.847 42.774 42.059 -0.221 0.000 1.179 166 L HN 0.678 nan 8.230 nan 0.000 0.429 167 S N 4.174 119.713 115.700 -0.269 0.000 2.482 167 S HA 0.431 4.894 4.470 -0.011 0.000 0.303 167 S C 0.831 175.430 174.600 -0.002 0.000 1.091 167 S CA -0.720 57.443 58.200 -0.061 0.000 1.057 167 S CB 1.567 64.669 63.200 -0.163 0.000 1.031 167 S HN 0.823 nan 8.310 nan 0.000 0.485 168 R N 2.405 122.960 120.500 0.091 0.000 2.280 168 R HA 0.036 4.369 4.340 -0.011 0.000 0.207 168 R C -0.210 176.168 176.300 0.131 0.000 1.043 168 R CA 0.281 56.432 56.100 0.086 0.000 1.006 168 R CB -0.364 29.996 30.300 0.100 0.000 0.885 168 R HN 0.799 nan 8.270 nan 0.000 0.467 169 Y N 1.995 122.293 120.300 -0.003 0.000 2.950 169 Y HA -0.288 4.255 4.550 -0.011 0.000 0.214 169 Y C -0.405 175.477 175.900 -0.030 0.000 1.153 169 Y CA 0.872 58.969 58.100 -0.005 0.000 0.966 169 Y CB -1.157 37.304 38.460 0.002 0.000 1.195 169 Y HN 0.325 nan 8.280 nan 0.000 0.507 170 D N -1.166 119.220 120.400 -0.023 0.000 2.620 170 D HA 0.170 4.803 4.640 -0.011 0.000 0.260 170 D C 0.635 176.902 176.300 -0.054 0.000 1.367 170 D CA 0.124 54.097 54.000 -0.045 0.000 0.805 170 D CB -0.073 40.717 40.800 -0.017 0.000 1.096 170 D HN 0.414 nan 8.370 nan 0.000 0.488 171 K N -0.296 120.042 120.400 -0.103 0.000 3.529 171 K HA -0.202 4.111 4.320 -0.011 0.000 0.313 171 K C 0.319 176.915 176.600 -0.006 0.000 1.316 171 K CA 1.095 57.335 56.287 -0.078 0.000 0.988 171 K CB -1.817 30.639 32.500 -0.073 0.000 1.252 171 K HN 0.529 nan 8.250 nan 0.000 0.438 172 S N -0.367 115.356 115.700 0.037 0.000 2.617 172 S HA 0.473 4.936 4.470 -0.011 0.000 0.259 172 S C 1.585 176.251 174.600 0.111 0.000 1.301 172 S CA -0.180 58.080 58.200 0.101 0.000 0.984 172 S CB 1.534 64.824 63.200 0.149 0.000 0.954 172 S HN 0.271 nan 8.310 nan 0.000 0.572 173 A N 0.992 123.919 122.820 0.178 0.000 1.933 173 A HA -0.021 4.292 4.320 -0.011 0.000 0.218 173 A C 2.252 179.922 177.584 0.144 0.000 1.175 173 A CA 2.061 54.224 52.037 0.210 0.000 0.628 173 A CB -1.890 17.321 19.000 0.351 0.000 0.814 173 A HN 0.888 nan 8.150 nan 0.000 0.444 174 T N 0.326 114.984 114.554 0.173 0.000 2.746 174 T HA -0.154 4.190 4.350 -0.011 0.000 0.267 174 T C 1.970 176.685 174.700 0.024 0.000 1.039 174 T CA 1.561 63.685 62.100 0.040 0.000 1.142 174 T CB -0.404 68.584 68.868 0.199 0.000 0.866 174 T HN 0.658 nan 8.240 nan 0.000 0.444 175 N N 1.250 119.999 118.700 0.081 0.000 2.142 175 N HA -0.004 4.729 4.740 -0.011 0.000 0.186 175 N C 1.716 177.252 175.510 0.043 0.000 1.023 175 N CA 1.116 54.221 53.050 0.091 0.000 0.852 175 N CB -0.501 38.008 38.487 0.037 0.000 0.998 175 N HN 0.382 nan 8.380 nan 0.000 0.424 176 I N 0.085 120.657 120.570 0.003 0.000 2.208 176 I HA -0.276 3.887 4.170 -0.011 0.000 0.245 176 I C 2.339 178.439 176.117 -0.028 0.000 1.097 176 I CA 1.176 62.466 61.300 -0.016 0.000 1.363 176 I CB -0.220 37.783 38.000 0.005 0.000 1.051 176 I HN 0.208 nan 8.210 nan 0.000 0.413 177 K N 1.501 121.840 120.400 -0.102 0.000 2.025 177 K HA -0.228 4.085 4.320 -0.011 0.000 0.207 177 K C 1.931 178.454 176.600 -0.127 0.000 1.049 177 K CA 1.899 58.065 56.287 -0.201 0.000 0.933 177 K CB -0.093 32.059 32.500 -0.580 0.000 0.714 177 K HN 0.445 nan 8.250 nan 0.000 0.438 178 E N -0.034 120.177 120.200 0.018 0.000 2.150 178 E HA -0.110 4.234 4.350 -0.011 0.000 0.193 178 E C 1.787 178.546 176.600 0.265 0.000 0.985 178 E CA 1.290 57.794 56.400 0.173 0.000 0.814 178 E CB -0.503 29.577 29.700 0.634 0.000 0.752 178 E HN 0.306 nan 8.360 nan 0.000 0.466 179 A N 1.068 124.071 122.820 0.305 0.000 1.898 179 A HA -0.208 4.105 4.320 -0.011 0.000 0.216 179 A C 2.152 179.926 177.584 0.316 0.000 1.181 179 A CA 1.580 53.853 52.037 0.394 0.000 0.620 179 A CB -0.571 18.408 19.000 -0.035 0.000 0.819 179 A HN 0.323 nan 8.150 nan 0.000 0.442 180 E N -0.295 119.961 120.200 0.093 0.000 2.085 180 E HA -0.162 4.181 4.350 -0.011 0.000 0.194 180 E C 1.950 178.488 176.600 -0.103 0.000 0.994 180 E CA 1.187 57.592 56.400 0.009 0.000 0.801 180 E CB -0.234 29.436 29.700 -0.049 0.000 0.743 180 E HN 0.639 nan 8.360 nan 0.000 0.453 181 L N -0.833 120.201 121.223 -0.316 0.000 2.046 181 L HA -0.180 4.153 4.340 -0.011 0.000 0.208 181 L C 2.213 178.704 176.870 -0.632 0.000 1.077 181 L CA 1.200 55.591 54.840 -0.748 0.000 0.747 181 L CB -0.445 40.670 42.059 -1.574 0.000 0.896 181 L HN 0.314 nan 8.230 nan 0.000 0.432 182 W N -0.047 121.168 121.300 -0.143 0.000 2.358 182 W HA -0.165 4.488 4.660 -0.011 0.000 0.303 182 W C 2.381 178.870 176.519 -0.051 0.000 1.208 182 W CA 0.430 57.783 57.345 0.013 0.000 1.274 182 W CB -0.281 29.250 29.460 0.118 0.000 1.138 182 W HN 0.016 nan 8.180 nan 0.000 0.515 183 L N 0.537 121.874 121.223 0.189 0.000 2.275 183 L HA -0.187 4.147 4.340 -0.011 0.000 0.215 183 L C 2.604 179.479 176.870 0.009 0.000 1.119 183 L CA 1.422 56.316 54.840 0.090 0.000 0.790 183 L CB -0.859 41.283 42.059 0.137 0.000 0.919 183 L HN 0.027 nan 8.230 nan 0.000 0.443 184 S N 0.429 116.098 115.700 -0.050 0.000 2.507 184 S HA -0.089 4.374 4.470 -0.011 0.000 0.235 184 S C 1.469 176.026 174.600 -0.073 0.000 0.988 184 S CA 0.646 58.796 58.200 -0.084 0.000 0.944 184 S CB -0.486 62.622 63.200 -0.154 0.000 0.762 184 S HN 0.617 nan 8.310 nan 0.000 0.526 185 I N -3.250 117.289 120.570 -0.052 0.000 3.936 185 I HA 0.637 4.800 4.170 -0.011 0.000 0.330 185 I C 1.009 177.099 176.117 -0.044 0.000 1.509 185 I CA -0.201 61.075 61.300 -0.041 0.000 1.126 185 I CB -0.116 37.873 38.000 -0.019 0.000 1.115 185 I HN 0.203 nan 8.210 nan 0.000 0.424 186 G N 1.291 110.069 108.800 -0.037 0.000 2.198 186 G HA2 -0.202 3.752 3.960 -0.011 0.000 0.257 186 G HA3 -0.202 3.752 3.960 -0.011 0.000 0.257 186 G C -0.167 174.683 174.900 -0.083 0.000 1.042 186 G CA -0.001 45.066 45.100 -0.055 0.000 0.791 186 G HN 0.508 nan 8.290 nan 0.000 0.502 187 Q N -1.021 118.743 119.800 -0.061 0.000 2.377 187 Q HA 0.666 4.999 4.340 -0.011 0.000 0.271 187 Q C -0.192 175.640 176.000 -0.280 0.000 1.077 187 Q CA -0.721 55.014 55.803 -0.114 0.000 0.820 187 Q CB 2.543 31.296 28.738 0.024 0.000 1.347 187 Q HN 0.441 nan 8.270 nan 0.000 0.444 188 V N 3.203 122.810 119.914 -0.511 0.000 2.384 188 V HA 0.157 4.270 4.120 -0.011 0.000 0.257 188 V C -1.873 173.499 176.094 -1.203 0.000 0.969 188 V CA -1.134 60.526 62.300 -1.065 0.000 0.910 188 V CB 1.145 32.502 31.823 -0.777 0.000 1.150 188 V HN 0.529 nan 8.190 nan 0.000 0.481 189 P HA -0.184 nan 4.420 nan 0.000 0.216 189 P C 1.458 178.037 177.300 -1.200 0.000 1.154 189 P CA 1.926 64.243 63.100 -1.305 0.000 0.865 189 P CB 0.043 30.647 31.700 -1.827 0.000 0.789 190 W N -0.302 120.525 121.300 -0.788 0.000 2.519 190 W HA 0.355 5.009 4.660 -0.011 0.000 0.266 190 W C 0.754 177.242 176.519 -0.052 0.000 1.253 190 W CA 0.193 57.354 57.345 -0.307 0.000 1.274 190 W CB -1.410 28.135 29.460 0.143 0.000 1.114 190 W HN -0.134 nan 8.180 nan 0.000 0.596 191 A N 1.864 124.439 122.820 -0.410 0.000 2.346 191 A HA 0.430 4.743 4.320 -0.011 0.000 0.252 191 A C 0.836 178.375 177.584 -0.075 0.000 1.089 191 A CA 0.170 52.123 52.037 -0.140 0.000 0.797 191 A CB -0.267 18.578 19.000 -0.257 0.000 1.047 191 A HN 0.325 nan 8.150 nan 0.000 0.494 192 T N -1.218 113.341 114.554 0.009 0.000 2.934 192 T HA 0.444 4.787 4.350 -0.011 0.000 0.306 192 T C 0.448 175.133 174.700 -0.024 0.000 1.042 192 T CA 0.499 62.615 62.100 0.026 0.000 1.145 192 T CB 0.582 69.472 68.868 0.036 0.000 0.982 192 T HN 2.438 nan 8.240 nan 0.000 0.544 193 A N 1.328 124.149 122.820 0.002 0.000 4.223 193 A HA -0.080 4.234 4.320 -0.011 0.000 0.204 193 A C -0.097 177.454 177.584 -0.055 0.000 1.197 193 A CA -0.388 51.638 52.037 -0.018 0.000 0.863 193 A CB -2.615 16.359 19.000 -0.044 0.000 0.929 193 A HN 1.283 nan 8.150 nan 0.000 0.505 194 Y N 1.494 121.732 120.300 -0.103 0.000 2.805 194 Y HA 0.280 4.823 4.550 -0.012 0.000 0.331 194 Y C 0.865 176.638 175.900 -0.213 0.000 1.241 194 Y CA 1.646 59.658 58.100 -0.146 0.000 1.546 194 Y CB 0.526 38.930 38.460 -0.092 0.000 1.248 194 Y HN 0.624 nan 8.280 nan 0.000 0.559 195 S N 4.833 119.964 115.700 -0.948 0.000 2.416 195 S HA -0.004 4.459 4.470 -0.011 0.000 0.302 195 S C 1.339 175.400 174.600 -0.897 0.000 1.120 195 S CA 0.049 57.678 58.200 -0.953 0.000 1.067 195 S CB 0.245 62.581 63.200 -1.440 0.000 1.057 195 S HN 0.884 nan 8.310 nan 0.000 0.518 196 T N 0.195 114.590 114.554 -0.266 0.000 2.977 196 T HA -0.119 4.224 4.350 -0.011 0.000 0.271 196 T C 1.505 176.226 174.700 0.035 0.000 1.105 196 T CA 0.582 62.712 62.100 0.050 0.000 1.116 196 T CB -0.382 68.556 68.868 0.116 0.000 0.878 196 T HN 0.891 nan 8.240 nan 0.000 0.509 197 W N -0.097 121.237 121.300 0.055 0.000 2.937 197 W HA 0.244 4.897 4.660 -0.012 0.000 0.245 197 W C 0.227 176.845 176.519 0.165 0.000 1.306 197 W CA -0.948 56.441 57.345 0.074 0.000 1.470 197 W CB -0.714 28.757 29.460 0.018 0.000 1.132 197 W HN 0.154 nan 8.180 nan 0.000 0.675 198 Y N 3.432 123.463 120.300 -0.448 0.000 2.616 198 Y HA 0.189 4.732 4.550 -0.011 0.000 0.350 198 Y C 0.324 176.283 175.900 0.098 0.000 1.119 198 Y CA -0.872 57.059 58.100 -0.281 0.000 1.467 198 Y CB -0.836 37.134 38.460 -0.816 0.000 1.287 198 Y HN 0.006 nan 8.280 nan 0.000 0.504 199 H N 6.144 125.185 119.070 -0.047 0.000 2.800 199 H HA 0.179 4.729 4.556 -0.011 0.000 0.291 199 H C -0.578 174.672 175.328 -0.131 0.000 1.076 199 H CA -0.513 55.513 56.048 -0.037 0.000 1.452 199 H CB 0.585 30.363 29.762 0.027 0.000 1.461 199 H HN 0.683 nan 8.280 nan 0.000 0.488 200 Q N 5.092 124.838 119.800 -0.091 0.000 2.314 200 Q HA 0.054 4.387 4.340 -0.011 0.000 0.257 200 Q C -1.393 174.450 176.000 -0.261 0.000 0.975 200 Q CA -0.286 55.377 55.803 -0.233 0.000 0.933 200 Q CB 0.992 29.579 28.738 -0.252 0.000 1.195 200 Q HN 0.571 nan 8.270 nan 0.000 0.426 201 Y N 4.042 124.085 120.300 -0.428 0.000 2.681 201 Y HA 0.337 4.880 4.550 -0.012 0.000 0.347 201 Y C -0.966 174.830 175.900 -0.172 0.000 1.029 201 Y CA -0.689 57.205 58.100 -0.342 0.000 1.279 201 Y CB 0.519 38.699 38.460 -0.467 0.000 1.096 201 Y HN 0.552 nan 8.280 nan 0.000 0.580 202 I N 6.527 126.901 120.570 -0.327 0.000 2.278 202 I HA 0.202 4.365 4.170 -0.011 0.000 0.300 202 I C 0.317 176.215 176.117 -0.364 0.000 1.174 202 I CA 0.346 61.500 61.300 -0.243 0.000 1.347 202 I CB -0.489 37.422 38.000 -0.148 0.000 1.473 202 I HN 0.650 nan 8.210 nan 0.000 0.595 203 T N 1.094 115.465 114.554 -0.305 0.000 2.645 203 T HA 0.529 4.872 4.350 -0.011 0.000 0.300 203 T C -0.261 174.295 174.700 -0.239 0.000 1.210 203 T CA -0.768 61.111 62.100 -0.368 0.000 1.034 203 T CB 1.070 69.793 68.868 -0.242 0.000 1.537 203 T HN -0.023 nan 8.240 nan 0.000 0.492 204 F N 1.476 121.466 119.950 0.066 0.000 2.375 204 F HA 0.466 4.987 4.527 -0.010 0.000 0.313 204 F C -1.211 174.664 175.800 0.124 0.000 1.176 204 F CA -1.897 56.160 58.000 0.096 0.000 1.142 204 F CB -0.319 38.737 39.000 0.093 0.000 1.275 204 F HN 0.380 nan 8.300 nan 0.000 0.544 205 P HA -0.249 nan 4.420 nan 0.000 0.216 205 P C 1.878 179.308 177.300 0.217 0.000 1.167 205 P CA 2.077 65.331 63.100 0.257 0.000 0.914 205 P CB 0.096 31.940 31.700 0.240 0.000 0.793 206 I N -1.111 119.583 120.570 0.207 0.000 2.226 206 I HA -0.285 3.878 4.170 -0.011 0.000 0.245 206 I C 2.559 178.773 176.117 0.162 0.000 1.100 206 I CA 1.551 62.948 61.300 0.161 0.000 1.374 206 I CB -0.743 37.338 38.000 0.136 0.000 1.057 206 I HN 0.050 nan 8.210 nan 0.000 0.413 207 Q N 0.685 120.610 119.800 0.209 0.000 2.079 207 Q HA -0.166 4.167 4.340 -0.011 0.000 0.200 207 Q C 2.508 178.657 176.000 0.248 0.000 0.974 207 Q CA 1.693 57.632 55.803 0.227 0.000 0.840 207 Q CB -0.308 28.587 28.738 0.262 0.000 0.898 207 Q HN 0.576 nan 8.270 nan 0.000 0.430 208 A N 1.299 124.277 122.820 0.263 0.000 1.902 208 A HA -0.175 4.139 4.320 -0.011 0.000 0.217 208 A C 2.101 179.720 177.584 0.057 0.000 1.181 208 A CA 1.205 53.375 52.037 0.222 0.000 0.623 208 A CB -0.598 18.528 19.000 0.210 0.000 0.818 208 A HN 0.316 nan 8.150 nan 0.000 0.443 209 L N -0.071 121.209 121.223 0.094 0.000 2.017 209 L HA -0.105 4.229 4.340 -0.011 0.000 0.208 209 L C 2.420 179.308 176.870 0.031 0.000 1.073 209 L CA 2.883 57.768 54.840 0.074 0.000 0.745 209 L CB -1.324 40.809 42.059 0.123 0.000 0.894 209 L HN 0.378 nan 8.230 nan 0.000 0.432 210 T N 0.197 114.773 114.554 0.036 0.000 2.684 210 T HA -0.207 4.136 4.350 -0.011 0.000 0.267 210 T C 1.926 176.591 174.700 -0.058 0.000 1.036 210 T CA 1.550 63.655 62.100 0.009 0.000 1.148 210 T CB -0.670 68.219 68.868 0.034 0.000 0.863 210 T HN 0.545 nan 8.240 nan 0.000 0.436 211 A N 1.642 124.370 122.820 -0.154 0.000 1.865 211 A HA 0.080 4.393 4.320 -0.011 0.000 0.217 211 A C 2.706 180.160 177.584 -0.216 0.000 1.191 211 A CA 2.069 53.904 52.037 -0.337 0.000 0.623 211 A CB -1.313 17.087 19.000 -1.000 0.000 0.826 211 A HN 0.523 nan 8.150 nan 0.000 0.444 212 A N -0.004 122.717 122.820 -0.165 0.000 1.892 212 A HA -0.169 4.144 4.320 -0.011 0.000 0.218 212 A C 2.148 179.696 177.584 -0.061 0.000 1.188 212 A CA 1.780 53.762 52.037 -0.091 0.000 0.631 212 A CB -0.733 18.228 19.000 -0.065 0.000 0.822 212 A HN 0.541 nan 8.150 nan 0.000 0.447 213 I N -0.520 120.027 120.570 -0.039 0.000 2.142 213 I HA -0.262 3.901 4.170 -0.011 0.000 0.240 213 I C 2.406 178.504 176.117 -0.033 0.000 1.078 213 I CA 1.244 62.531 61.300 -0.022 0.000 1.343 213 I CB -0.439 37.566 38.000 0.008 0.000 1.046 213 I HN 0.276 nan 8.210 nan 0.000 0.405 214 L N 0.233 121.431 121.223 -0.041 0.000 2.079 214 L HA -0.197 4.136 4.340 -0.011 0.000 0.210 214 L C 2.236 179.080 176.870 -0.042 0.000 1.081 214 L CA 1.305 56.122 54.840 -0.038 0.000 0.752 214 L CB -0.360 41.674 42.059 -0.041 0.000 0.896 214 L HN 0.306 nan 8.230 nan 0.000 0.433 215 L N -0.981 120.209 121.223 -0.055 0.000 2.591 215 L HA 0.086 4.419 4.340 -0.011 0.000 0.228 215 L C 0.465 177.309 176.870 -0.042 0.000 1.133 215 L CA -0.071 54.740 54.840 -0.048 0.000 0.880 215 L CB -0.112 41.917 42.059 -0.050 0.000 1.033 215 L HN 0.199 nan 8.230 nan 0.000 0.450 216 R N 1.047 121.516 120.500 -0.052 0.000 3.267 216 R HA -0.152 4.181 4.340 -0.011 0.000 0.254 216 R C -0.548 175.694 176.300 -0.097 0.000 0.993 216 R CA 0.469 56.524 56.100 -0.075 0.000 0.670 216 R CB -1.848 28.419 30.300 -0.056 0.000 1.125 216 R HN 0.489 nan 8.270 nan 0.000 0.434 217 E N -0.186 119.962 120.200 -0.087 0.000 2.299 217 E HA 0.358 4.701 4.350 -0.011 0.000 0.265 217 E C -0.737 175.809 176.600 -0.089 0.000 0.911 217 E CA -0.998 55.381 56.400 -0.035 0.000 0.789 217 E CB 1.083 30.819 29.700 0.060 0.000 1.246 217 E HN 0.053 nan 8.360 nan 0.000 0.427 218 Y N 0.325 120.668 120.300 0.072 0.000 2.307 218 Y HA 0.407 4.950 4.550 -0.011 0.000 0.324 218 Y C 0.723 176.564 175.900 -0.098 0.000 1.238 218 Y CA 0.261 58.412 58.100 0.086 0.000 1.280 218 Y CB 1.783 40.344 38.460 0.170 0.000 1.248 218 Y HN 0.348 nan 8.280 nan 0.000 0.508 219 T N 2.530 117.125 114.554 0.069 0.000 2.830 219 T HA 0.448 4.791 4.350 -0.011 0.000 0.322 219 T C -1.876 172.899 174.700 0.125 0.000 1.501 219 T CA -0.694 61.256 62.100 -0.249 0.000 1.036 219 T CB 0.703 69.455 68.868 -0.193 0.000 1.379 219 T HN 0.340 nan 8.240 nan 0.000 0.493 220 I N 3.225 123.909 120.570 0.190 0.000 2.321 220 I HA 0.500 4.663 4.170 -0.011 0.000 0.291 220 I C 0.727 176.994 176.117 0.251 0.000 0.998 220 I CA -0.061 61.434 61.300 0.324 0.000 1.227 220 I CB 1.101 39.343 38.000 0.403 0.000 1.368 220 I HN 0.752 nan 8.210 nan 0.000 0.466 221 T N 4.908 119.640 114.554 0.296 0.000 2.626 221 T HA 0.542 4.885 4.350 -0.011 0.000 0.279 221 T C -1.552 173.399 174.700 0.418 0.000 0.983 221 T CA -0.473 61.815 62.100 0.313 0.000 1.059 221 T CB 1.836 70.847 68.868 0.238 0.000 1.396 221 T HN 0.670 nan 8.240 nan 0.000 0.519 222 D N -0.792 119.815 120.400 0.346 0.000 2.490 222 D HA 0.369 5.002 4.640 -0.011 0.000 0.232 222 D C 0.464 176.952 176.300 0.313 0.000 1.053 222 D CA -0.776 53.404 54.000 0.300 0.000 0.914 222 D CB 0.693 41.587 40.800 0.157 0.000 1.431 222 D HN 0.363 nan 8.370 nan 0.000 0.483 223 Y N 1.471 121.872 120.300 0.168 0.000 2.069 223 Y HA -0.120 4.423 4.550 -0.012 0.000 0.278 223 Y C 2.324 178.329 175.900 0.175 0.000 1.175 223 Y CA 2.502 60.715 58.100 0.188 0.000 1.134 223 Y CB -0.779 37.785 38.460 0.174 0.000 0.965 223 Y HN 0.639 nan 8.280 nan 0.000 0.498 224 G N -1.562 107.285 108.800 0.079 0.000 2.446 224 G HA2 -0.295 3.658 3.960 -0.011 0.000 0.217 224 G HA3 -0.295 3.658 3.960 -0.011 0.000 0.217 224 G C 1.709 176.611 174.900 0.003 0.000 1.168 224 G CA 1.668 46.742 45.100 -0.043 0.000 0.771 224 G HN 0.436 nan 8.290 nan 0.000 0.551 225 T N 0.014 114.631 114.554 0.105 0.000 2.720 225 T HA -0.213 4.130 4.350 -0.011 0.000 0.268 225 T C 1.974 176.735 174.700 0.102 0.000 1.037 225 T CA 1.442 63.613 62.100 0.119 0.000 1.144 225 T CB -0.379 68.595 68.868 0.177 0.000 0.864 225 T HN 0.366 nan 8.240 nan 0.000 0.444 226 Y N 2.027 122.326 120.300 -0.002 0.000 2.128 226 Y HA -0.115 4.429 4.550 -0.011 0.000 0.284 226 Y C 1.950 177.785 175.900 -0.108 0.000 1.154 226 Y CA 1.088 59.172 58.100 -0.028 0.000 1.149 226 Y CB -0.688 37.775 38.460 0.005 0.000 0.976 226 Y HN 0.158 nan 8.280 nan 0.000 0.505 227 L N -0.807 120.210 121.223 -0.343 0.000 2.201 227 L HA -0.168 4.166 4.340 -0.011 0.000 0.212 227 L C 2.155 178.858 176.870 -0.279 0.000 1.105 227 L CA 1.337 55.910 54.840 -0.445 0.000 0.775 227 L CB -0.580 41.216 42.059 -0.439 0.000 0.913 227 L HN 0.100 nan 8.230 nan 0.000 0.440 228 S N 0.133 115.736 115.700 -0.161 0.000 2.607 228 S HA 0.149 4.612 4.470 -0.011 0.000 0.224 228 S C 0.785 175.343 174.600 -0.070 0.000 0.969 228 S CA 0.130 58.281 58.200 -0.083 0.000 0.927 228 S CB -0.432 62.762 63.200 -0.011 0.000 0.772 228 S HN 0.353 nan 8.310 nan 0.000 0.533 229 I N -1.212 119.293 120.570 -0.109 0.000 2.676 229 I HA 0.557 4.721 4.170 -0.011 0.000 0.309 229 I C -3.070 172.983 176.117 -0.107 0.000 0.990 229 I CA -3.195 58.060 61.300 -0.075 0.000 1.168 229 I CB 0.556 38.531 38.000 -0.043 0.000 1.343 229 I HN -0.295 nan 8.210 nan 0.000 0.482 230 P HA 0.111 nan 4.420 nan 0.000 0.262 230 P C 0.126 177.376 177.300 -0.084 0.000 1.182 230 P CA -0.016 63.045 63.100 -0.064 0.000 0.761 230 P CB 0.456 32.136 31.700 -0.034 0.000 0.795 231 R N 2.739 123.183 120.500 -0.093 0.000 2.200 231 R HA -0.116 4.218 4.340 -0.011 0.000 0.234 231 R C 2.225 178.493 176.300 -0.052 0.000 1.127 231 R CA 1.549 57.593 56.100 -0.094 0.000 0.989 231 R CB -0.854 29.397 30.300 -0.082 0.000 0.869 231 R HN 0.630 nan 8.270 nan 0.000 0.459 232 G N 0.547 109.324 108.800 -0.039 0.000 2.470 232 G HA2 -0.184 3.770 3.960 -0.011 0.000 0.220 232 G HA3 -0.184 3.770 3.960 -0.011 0.000 0.220 232 G C 1.355 176.247 174.900 -0.013 0.000 1.121 232 G CA 0.238 45.325 45.100 -0.021 0.000 0.766 232 G HN 0.180 nan 8.290 nan 0.000 0.553 233 L N -0.875 120.338 121.223 -0.017 0.000 2.253 233 L HA 0.169 4.502 4.340 -0.011 0.000 0.205 233 L C 3.070 179.952 176.870 0.021 0.000 1.078 233 L CA 0.146 54.986 54.840 -0.000 0.000 0.805 233 L CB -0.121 41.938 42.059 0.000 0.000 0.963 233 L HN 0.106 nan 8.230 nan 0.000 0.459 234 R N 0.146 120.653 120.500 0.013 0.000 2.127 234 R HA -0.162 4.171 4.340 -0.011 0.000 0.238 234 R C 1.444 177.794 176.300 0.084 0.000 1.134 234 R CA 1.358 57.513 56.100 0.090 0.000 0.975 234 R CB -0.359 29.950 30.300 0.014 0.000 0.865 234 R HN 0.356 nan 8.270 nan 0.000 0.447 235 D N 0.731 121.152 120.400 0.035 0.000 2.351 235 D HA -0.079 4.554 4.640 -0.011 0.000 0.216 235 D C 0.689 177.002 176.300 0.020 0.000 0.968 235 D CA 1.043 55.058 54.000 0.025 0.000 0.899 235 D CB 0.140 40.945 40.800 0.009 0.000 0.907 235 D HN 0.389 nan 8.370 nan 0.000 0.514 239 I N 4.086 124.442 120.570 -0.357 0.000 2.322 239 I HA 0.230 4.393 4.170 -0.011 0.000 0.292 239 I C 0.265 176.197 176.117 -0.308 0.000 1.060 239 I CA 0.091 61.227 61.300 -0.273 0.000 1.309 239 I CB 0.784 38.639 38.000 -0.242 0.000 1.415 239 I HN 0.704 nan 8.210 nan 0.000 0.492 240 Y N 4.556 124.885 120.300 0.048 0.000 2.448 240 Y HA 0.116 4.660 4.550 -0.011 0.000 0.289 240 Y C 0.820 176.754 175.900 0.056 0.000 1.114 240 Y CA 0.281 58.423 58.100 0.070 0.000 1.235 240 Y CB 0.226 38.762 38.460 0.127 0.000 1.045 240 Y HN 0.416 nan 8.280 nan 0.000 0.554 241 K N 0.320 120.824 120.400 0.173 0.000 2.575 241 K HA 0.261 4.574 4.320 -0.011 0.000 0.255 241 K C -1.781 174.877 176.600 0.096 0.000 0.953 241 K CA -0.641 55.721 56.287 0.125 0.000 0.840 241 K CB 1.295 33.891 32.500 0.160 0.000 1.303 241 K HN -0.107 nan 8.250 nan 0.000 0.438 242 K N 2.607 123.030 120.400 0.038 0.000 2.345 242 K HA 0.624 4.937 4.320 -0.011 0.000 0.255 242 K C -0.194 176.407 176.600 0.003 0.000 0.934 242 K CA -0.850 55.443 56.287 0.010 0.000 0.801 242 K CB 1.425 33.866 32.500 -0.099 0.000 1.137 242 K HN 0.762 nan 8.250 nan 0.000 0.424 243 G N 2.364 111.210 108.800 0.077 0.000 2.353 243 G HA2 0.033 3.986 3.960 -0.011 0.000 0.239 243 G HA3 0.033 3.986 3.960 -0.011 0.000 0.239 243 G C 0.252 175.118 174.900 -0.056 0.000 1.295 243 G CA 0.017 45.175 45.100 0.097 0.000 0.884 243 G HN 0.712 nan 8.290 nan 0.000 0.537 244 T N -0.514 114.034 114.554 -0.010 0.000 2.880 244 T HA 0.296 4.639 4.350 -0.011 0.000 0.279 244 T C 1.033 175.762 174.700 0.048 0.000 0.990 244 T CA -0.912 61.151 62.100 -0.063 0.000 0.938 244 T CB 1.358 70.210 68.868 -0.027 0.000 1.206 244 T HN 0.302 nan 8.240 nan 0.000 0.573 245 N N 0.612 119.342 118.700 0.050 0.000 2.336 245 N HA 0.073 4.806 4.740 -0.011 0.000 0.189 245 N C -0.682 174.881 175.510 0.088 0.000 1.113 245 N CA 0.041 53.162 53.050 0.118 0.000 0.858 245 N CB -0.096 38.455 38.487 0.107 0.000 0.970 245 N HN 0.581 nan 8.380 nan 0.000 0.471 246 D N 0.802 121.241 120.400 0.065 0.000 2.488 246 D HA 0.024 4.658 4.640 -0.011 0.000 0.238 246 D C 1.266 177.614 176.300 0.079 0.000 1.138 246 D CA 0.032 54.066 54.000 0.056 0.000 0.873 246 D CB 1.022 41.847 40.800 0.041 0.000 1.183 246 D HN 0.080 nan 8.370 nan 0.000 0.458 247 A N 3.279 126.144 122.820 0.075 0.000 1.917 247 A HA -0.214 4.099 4.320 -0.011 0.000 0.219 247 A C 1.369 179.005 177.584 0.088 0.000 1.182 247 A CA 1.409 53.503 52.037 0.095 0.000 0.633 247 A CB -0.065 18.983 19.000 0.081 0.000 0.819 247 A HN 0.483 nan 8.150 nan 0.000 0.448 248 D N 0.090 120.528 120.400 0.064 0.000 2.325 248 D HA 0.056 4.689 4.640 -0.011 0.000 0.225 248 D C -0.196 176.136 176.300 0.053 0.000 1.096 248 D CA -0.040 53.991 54.000 0.052 0.000 0.844 248 D CB -0.098 40.723 40.800 0.034 0.000 0.925 248 D HN 0.365 nan 8.370 nan 0.000 0.513 249 D N 1.064 121.506 120.400 0.069 0.000 2.383 249 D HA 0.025 4.658 4.640 -0.011 0.000 0.252 249 D C -1.566 174.786 176.300 0.087 0.000 1.166 249 D CA -1.676 52.367 54.000 0.072 0.000 0.879 249 D CB 2.059 42.911 40.800 0.087 0.000 1.164 249 D HN -0.080 nan 8.370 nan 0.000 0.462 250 P HA -0.007 nan 4.420 nan 0.000 0.219 250 P C 1.134 178.513 177.300 0.131 0.000 1.150 250 P CA 0.736 63.869 63.100 0.055 0.000 0.814 250 P CB 0.239 31.927 31.700 -0.020 0.000 0.787 251 L N -1.351 119.973 121.223 0.169 0.000 2.627 251 L HA 0.083 4.416 4.340 -0.011 0.000 0.233 251 L C 0.714 177.794 176.870 0.349 0.000 1.144 251 L CA -0.463 54.557 54.840 0.301 0.000 0.892 251 L CB -0.494 41.717 42.059 0.252 0.000 1.039 251 L HN 0.045 nan 8.230 nan 0.000 0.442 252 L N 0.738 122.120 121.223 0.265 0.000 2.313 252 L HA 0.276 4.610 4.340 -0.011 0.000 0.282 252 L C -0.132 176.851 176.870 0.189 0.000 1.092 252 L CA 0.271 55.248 54.840 0.229 0.000 0.831 252 L CB 0.564 42.742 42.059 0.197 0.000 1.159 252 L HN -0.044 nan 8.230 nan 0.000 0.442 253 N N 7.000 125.707 118.700 0.013 0.000 2.626 253 N HA 0.468 5.202 4.740 -0.011 0.000 0.242 253 N C -2.824 172.617 175.510 -0.115 0.000 1.005 253 N CA -2.131 50.845 53.050 -0.124 0.000 0.905 253 N CB 1.207 39.240 38.487 -0.757 0.000 1.128 253 N HN 0.411 nan 8.380 nan 0.000 0.512 254 P HA 0.220 nan 4.420 nan 0.000 0.275 254 P C -1.214 176.035 177.300 -0.085 0.000 1.228 254 P CA -0.477 62.576 63.100 -0.078 0.000 0.786 254 P CB 1.252 32.882 31.700 -0.116 0.000 0.927 255 A N 3.090 125.693 122.820 -0.363 0.000 2.304 255 A HA 0.563 4.876 4.320 -0.011 0.000 0.314 255 A C -0.838 176.452 177.584 -0.490 0.000 1.187 255 A CA -0.471 51.334 52.037 -0.386 0.000 0.810 255 A CB 0.197 18.578 19.000 -1.033 0.000 1.183 255 A HN 0.612 nan 8.150 nan 0.000 0.487 256 H N 0.673 119.558 119.070 -0.308 0.000 2.573 256 H HA 0.578 5.127 4.556 -0.011 0.000 0.351 256 H C -0.637 174.626 175.328 -0.108 0.000 1.163 256 H CA -0.587 55.345 56.048 -0.193 0.000 1.205 256 H CB 1.736 31.388 29.762 -0.184 0.000 1.605 256 H HN 0.609 nan 8.280 nan 0.000 0.525 257 L N 3.048 124.334 121.223 0.105 0.000 2.264 257 L HA 0.389 4.722 4.340 -0.011 0.000 0.289 257 L C -1.459 175.459 176.870 0.081 0.000 1.044 257 L CA -0.017 54.864 54.840 0.069 0.000 0.807 257 L CB 0.076 42.156 42.059 0.035 0.000 1.192 257 L HN 0.494 nan 8.230 nan 0.000 0.425 258 L N 5.847 127.088 121.223 0.030 0.000 2.341 258 L HA 0.602 4.935 4.340 -0.011 0.000 0.278 258 L C -0.870 175.996 176.870 -0.007 0.000 1.005 258 L CA -0.934 53.924 54.840 0.030 0.000 0.818 258 L CB 2.148 44.220 42.059 0.021 0.000 1.259 258 L HN 0.328 nan 8.230 nan 0.000 0.418 259 V N 1.827 121.735 119.914 -0.010 0.000 2.435 259 V HA 0.433 4.546 4.120 -0.011 0.000 0.290 259 V C 0.671 176.766 176.094 0.002 0.000 1.030 259 V CA -0.664 61.622 62.300 -0.024 0.000 0.881 259 V CB 1.634 33.431 31.823 -0.043 0.000 0.983 259 V HN 0.872 nan 8.190 nan 0.000 0.445 260 G N 2.853 111.650 108.800 -0.005 0.000 2.354 260 G HA2 0.393 4.346 3.960 -0.011 0.000 0.266 260 G HA3 0.393 4.346 3.960 -0.011 0.000 0.266 260 G C 0.983 175.885 174.900 0.004 0.000 1.242 260 G CA 0.306 45.406 45.100 0.000 0.000 0.923 260 G HN 1.081 nan 8.290 nan 0.000 0.476 261 A N 3.577 126.405 122.820 0.012 0.000 1.972 261 A HA -0.005 4.308 4.320 -0.011 0.000 0.219 261 A C 1.915 179.502 177.584 0.006 0.000 1.169 261 A CA 0.769 52.815 52.037 0.015 0.000 0.635 261 A CB 0.031 19.044 19.000 0.021 0.000 0.810 261 A HN 0.461 nan 8.150 nan 0.000 0.446 262 R N -0.207 120.293 120.500 0.000 0.000 3.130 262 R HA 0.539 4.872 4.340 -0.011 0.000 0.348 262 R C -0.385 175.905 176.300 -0.017 0.000 1.241 262 R CA 0.410 56.505 56.100 -0.007 0.000 1.141 262 R CB -0.494 29.801 30.300 -0.007 0.000 1.453 262 R HN 0.389 nan 8.270 nan 0.000 0.590 263 A N 1.190 123.999 122.820 -0.018 0.000 2.330 263 A HA 0.572 4.886 4.320 -0.011 0.000 0.329 263 A C 0.238 177.803 177.584 -0.030 0.000 1.135 263 A CA -0.743 51.276 52.037 -0.030 0.000 0.817 263 A CB 1.528 20.509 19.000 -0.031 0.000 1.269 263 A HN 0.291 nan 8.150 nan 0.000 0.469 264 K N 0.452 120.829 120.400 -0.039 0.000 2.209 264 K HA 0.321 4.634 4.320 -0.011 0.000 0.238 264 K C -0.446 176.128 176.600 -0.042 0.000 1.028 264 K CA -0.289 55.975 56.287 -0.038 0.000 0.935 264 K CB 0.282 32.758 32.500 -0.041 0.000 1.162 264 K HN 0.592 nan 8.250 nan 0.000 0.485 265 N N -1.186 117.487 118.700 -0.045 0.000 2.708 265 N HA -0.272 4.461 4.740 -0.011 0.000 0.251 265 N C 0.946 176.432 175.510 -0.040 0.000 1.123 265 N CA 1.012 54.028 53.050 -0.057 0.000 0.739 265 N CB -1.669 36.770 38.487 -0.080 0.000 1.113 265 N HN 0.747 nan 8.380 nan 0.000 0.561 266 A N 0.233 123.037 122.820 -0.026 0.000 1.940 266 A HA -0.235 4.078 4.320 -0.011 0.000 0.221 266 A C 1.219 178.805 177.584 0.004 0.000 1.190 266 A CA 1.670 53.701 52.037 -0.010 0.000 0.647 266 A CB -0.355 18.643 19.000 -0.004 0.000 0.821 266 A HN 0.642 nan 8.150 nan 0.000 0.457 270 K N 0.469 120.899 120.400 0.050 0.000 2.186 270 K HA 0.043 4.356 4.320 -0.011 0.000 0.202 270 K C 1.597 178.267 176.600 0.117 0.000 1.052 270 K CA 1.180 57.498 56.287 0.052 0.000 0.965 270 K CB 0.028 32.573 32.500 0.075 0.000 0.746 270 K HN 0.357 nan 8.250 nan 0.000 0.457 271 E N 0.019 120.332 120.200 0.189 0.000 2.110 271 E HA -0.204 4.139 4.350 -0.011 0.000 0.193 271 E C 1.728 178.554 176.600 0.377 0.000 0.988 271 E CA 0.995 57.578 56.400 0.304 0.000 0.804 271 E CB -0.163 29.759 29.700 0.370 0.000 0.745 271 E HN 0.301 nan 8.360 nan 0.000 0.458 272 F N 1.405 121.351 119.950 -0.007 0.000 2.163 272 F HA -0.083 4.436 4.527 -0.013 0.000 0.297 272 F C 2.269 178.005 175.800 -0.107 0.000 1.094 272 F CA 1.224 58.940 58.000 -0.474 0.000 1.290 272 F CB -0.369 38.107 39.000 -0.874 0.000 1.017 272 F HN -0.037 nan 8.300 nan 0.000 0.483 273 A N 0.823 123.602 122.820 -0.068 0.000 1.873 273 A HA -0.238 4.075 4.320 -0.011 0.000 0.218 273 A C 2.259 179.807 177.584 -0.060 0.000 1.193 273 A CA 2.066 53.946 52.037 -0.263 0.000 0.629 273 A CB -0.703 17.952 19.000 -0.575 0.000 0.826 273 A HN 0.312 nan 8.150 nan 0.000 0.447 274 K N -1.763 118.690 120.400 0.088 0.000 2.148 274 K HA -0.160 4.153 4.320 -0.011 0.000 0.204 274 K C 1.691 178.339 176.600 0.081 0.000 1.050 274 K CA 1.217 57.589 56.287 0.141 0.000 0.942 274 K CB -0.514 32.084 32.500 0.162 0.000 0.724 274 K HN 0.793 nan 8.250 nan 0.000 0.446 275 W N 1.717 122.973 121.300 -0.073 0.000 2.388 275 W HA -0.164 4.491 4.660 -0.008 0.000 0.294 275 W C 1.878 178.272 176.519 -0.209 0.000 1.212 275 W CA 0.841 58.139 57.345 -0.078 0.000 1.271 275 W CB -0.266 29.211 29.460 0.028 0.000 1.126 275 W HN 0.031 nan 8.180 nan 0.000 0.535 276 L N 1.105 122.173 121.223 -0.257 0.000 2.017 276 L HA -0.155 4.178 4.340 -0.011 0.000 0.208 276 L C 2.393 179.076 176.870 -0.312 0.000 1.073 276 L CA 2.681 57.280 54.840 -0.401 0.000 0.745 276 L CB -1.233 40.579 42.059 -0.412 0.000 0.894 276 L HN 0.092 nan 8.230 nan 0.000 0.432 277 V N -2.638 117.179 119.914 -0.162 0.000 3.608 277 V HA 0.174 4.287 4.120 -0.011 0.000 0.269 277 V C 1.163 177.165 176.094 -0.154 0.000 1.245 277 V CA 0.248 62.486 62.300 -0.103 0.000 1.138 277 V CB -1.273 30.564 31.823 0.023 0.000 0.841 277 V HN 0.550 nan 8.190 nan 0.000 0.451 278 S N 0.766 116.343 115.700 -0.206 0.000 2.537 278 S HA 0.148 4.611 4.470 -0.011 0.000 0.286 278 S C 0.697 175.164 174.600 -0.221 0.000 1.299 278 S CA -0.239 57.846 58.200 -0.190 0.000 1.067 278 S CB 0.499 63.586 63.200 -0.189 0.000 0.864 278 S HN 0.568 nan 8.310 nan 0.000 0.494 279 K N 1.830 122.134 120.400 -0.159 0.000 2.640 279 K HA -0.097 4.216 4.320 -0.011 0.000 0.193 279 K C 0.891 177.413 176.600 -0.129 0.000 1.036 279 K CA 1.221 57.427 56.287 -0.136 0.000 0.962 279 K CB -0.226 32.213 32.500 -0.101 0.000 0.791 279 K HN 0.937 nan 8.250 nan 0.000 0.491 280 E N -2.202 117.898 120.200 -0.167 0.000 2.743 280 E HA 0.115 4.458 4.350 -0.011 0.000 0.222 280 E C 0.945 177.420 176.600 -0.209 0.000 0.959 280 E CA -0.242 56.075 56.400 -0.138 0.000 1.198 280 E CB 0.888 30.544 29.700 -0.073 0.000 1.100 280 E HN 0.116 nan 8.360 nan 0.000 0.518 281 G N 1.155 109.697 108.800 -0.430 0.000 2.542 281 G HA2 0.262 4.216 3.960 -0.011 0.000 0.208 281 G HA3 0.262 4.216 3.960 -0.011 0.000 0.208 281 G C 1.221 175.491 174.900 -1.049 0.000 1.976 281 G CA 0.233 44.853 45.100 -0.801 0.000 0.722 281 G HN 0.140 nan 8.290 nan 0.000 0.798 282 G N 0.025 107.829 108.800 -1.659 0.000 2.432 282 G HA2 -0.084 3.869 3.960 -0.011 0.000 0.219 282 G HA3 -0.084 3.869 3.960 -0.011 0.000 0.219 282 G C 1.646 176.283 174.900 -0.439 0.000 1.135 282 G CA 1.042 45.500 45.100 -1.070 0.000 0.767 282 G HN 0.336 nan 8.290 nan 0.000 0.550 283 Q N -0.031 119.546 119.800 -0.371 0.000 2.369 283 Q HA 0.017 4.350 4.340 -0.011 0.000 0.206 283 Q C 2.212 178.128 176.000 -0.139 0.000 0.963 283 Q CA 0.861 56.550 55.803 -0.191 0.000 0.894 283 Q CB -0.009 28.630 28.738 -0.164 0.000 0.965 283 Q HN 0.597 nan 8.270 nan 0.000 0.475 284 K N 0.312 120.607 120.400 -0.176 0.000 2.186 284 K HA -0.014 4.299 4.320 -0.011 0.000 0.202 284 K C 1.817 178.394 176.600 -0.038 0.000 1.052 284 K CA 0.452 56.683 56.287 -0.093 0.000 0.965 284 K CB 0.447 32.888 32.500 -0.098 0.000 0.746 284 K HN -0.035 nan 8.250 nan 0.000 0.457 285 V N 1.369 121.256 119.914 -0.046 0.000 2.591 285 V HA -0.161 3.953 4.120 -0.011 0.000 0.249 285 V C 2.123 178.249 176.094 0.052 0.000 1.053 285 V CA 1.193 63.515 62.300 0.038 0.000 1.068 285 V CB -0.320 31.553 31.823 0.084 0.000 0.689 285 V HN 0.268 nan 8.190 nan 0.000 0.462 286 I N 0.257 120.821 120.570 -0.011 0.000 2.193 286 I HA -0.220 3.943 4.170 -0.011 0.000 0.240 286 I C 2.568 178.729 176.117 0.073 0.000 1.084 286 I CA 1.678 62.979 61.300 0.002 0.000 1.365 286 I CB -0.430 37.532 38.000 -0.063 0.000 1.064 286 I HN 0.304 nan 8.210 nan 0.000 0.410 287 E N 0.733 120.956 120.200 0.039 0.000 2.253 287 E HA -0.238 4.105 4.350 -0.011 0.000 0.202 287 E C 1.866 178.499 176.600 0.056 0.000 1.014 287 E CA 1.413 57.839 56.400 0.045 0.000 0.823 287 E CB -0.067 29.643 29.700 0.016 0.000 0.736 287 E HN 0.585 nan 8.360 nan 0.000 0.478 288 G N -0.860 107.982 108.800 0.070 0.000 2.945 288 G HA2 -0.014 3.939 3.960 -0.011 0.000 0.225 288 G HA3 -0.014 3.939 3.960 -0.011 0.000 0.225 288 G C -0.060 174.882 174.900 0.069 0.000 1.046 288 G CA -0.582 44.551 45.100 0.056 0.000 0.842 288 G HN 0.173 nan 8.290 nan 0.000 0.543 289 F N 2.840 122.780 119.950 -0.015 0.000 2.602 289 F HA 0.384 4.904 4.527 -0.013 0.000 0.385 289 F C 0.438 176.214 175.800 -0.041 0.000 1.063 289 F CA 0.001 57.985 58.000 -0.026 0.000 1.233 289 F CB 0.526 39.513 39.000 -0.022 0.000 1.067 289 F HN -0.137 nan 8.300 nan 0.000 0.564 290 K N 4.577 124.468 120.400 -0.848 0.000 2.443 290 K HA 0.523 4.836 4.320 -0.011 0.000 0.251 290 K C -1.442 174.724 176.600 -0.722 0.000 0.972 290 K CA -1.412 54.510 56.287 -0.608 0.000 0.833 290 K CB 2.513 34.830 32.500 -0.305 0.000 1.317 290 K HN 0.422 nan 8.250 nan 0.000 0.441 291 K N 1.079 121.221 120.400 -0.430 0.000 2.482 291 K HA 0.139 4.452 4.320 -0.011 0.000 0.251 291 K C -0.907 175.552 176.600 -0.235 0.000 0.936 291 K CA -0.250 55.840 56.287 -0.329 0.000 0.791 291 K CB 1.267 33.590 32.500 -0.295 0.000 1.213 291 K HN 0.579 nan 8.250 nan 0.000 0.428 292 D N 3.353 123.637 120.400 -0.193 0.000 2.955 292 D HA -0.204 4.429 4.640 -0.011 0.000 0.226 292 D C 0.586 176.812 176.300 -0.124 0.000 1.178 292 D CA 2.476 56.385 54.000 -0.152 0.000 0.808 292 D CB -1.068 39.629 40.800 -0.172 0.000 1.099 292 D HN 1.073 nan 8.370 nan 0.000 0.421 293 G N -1.576 107.143 108.800 -0.134 0.000 2.176 293 G HA2 -0.291 3.662 3.960 -0.011 0.000 0.253 293 G HA3 -0.291 3.662 3.960 -0.011 0.000 0.253 293 G C -0.037 174.816 174.900 -0.078 0.000 0.979 293 G CA 0.557 45.597 45.100 -0.100 0.000 0.641 293 G HN 0.510 nan 8.290 nan 0.000 0.530 294 Q N -0.052 119.698 119.800 -0.085 0.000 2.342 294 Q HA 0.400 4.734 4.340 -0.011 0.000 0.267 294 Q C 0.129 176.111 176.000 -0.030 0.000 1.038 294 Q CA -0.701 55.092 55.803 -0.017 0.000 0.832 294 Q CB 1.492 30.269 28.738 0.065 0.000 1.323 294 Q HN 0.553 nan 8.270 nan 0.000 0.448 295 Q N 2.883 122.696 119.800 0.021 0.000 2.283 295 Q HA -0.060 4.273 4.340 -0.011 0.000 0.269 295 Q C 0.562 176.614 176.000 0.087 0.000 1.187 295 Q CA -0.136 55.684 55.803 0.029 0.000 0.922 295 Q CB 0.363 29.133 28.738 0.055 0.000 1.323 295 Q HN 0.582 nan 8.270 nan 0.000 0.432 296 L N 6.167 127.374 121.223 -0.027 0.000 1.989 296 L HA -0.114 4.219 4.340 -0.011 0.000 0.211 296 L C -0.377 176.390 176.870 -0.172 0.000 1.071 296 L CA 1.979 56.719 54.840 -0.166 0.000 0.749 296 L CB -0.298 41.501 42.059 -0.432 0.000 0.890 296 L HN 0.685 nan 8.230 nan 0.000 0.431 297 Y N -2.079 118.335 120.300 0.190 0.000 2.659 297 Y HA 0.579 5.122 4.550 -0.012 0.000 0.333 297 Y C 0.450 176.437 175.900 0.145 0.000 1.064 297 Y CA -1.120 57.066 58.100 0.143 0.000 1.141 297 Y CB 1.153 39.593 38.460 -0.035 0.000 1.316 297 Y HN -0.284 nan 8.280 nan 0.000 0.509 298 S N 1.645 117.570 115.700 0.375 0.000 2.501 298 S HA 0.503 4.966 4.470 -0.011 0.000 0.301 298 S C -2.705 172.024 174.600 0.215 0.000 1.096 298 S CA -1.400 56.957 58.200 0.262 0.000 1.063 298 S CB 1.612 64.989 63.200 0.295 0.000 1.042 298 S HN 0.258 nan 8.310 nan 0.000 0.494 299 P HA 0.229 nan 4.420 nan 0.000 0.271 299 P C -0.584 176.730 177.300 0.024 0.000 1.244 299 P CA -0.262 62.884 63.100 0.077 0.000 0.793 299 P CB 0.324 32.038 31.700 0.022 0.000 0.984 300 A N 1.687 124.476 122.820 -0.053 0.000 2.310 300 A HA 0.425 4.738 4.320 -0.011 0.000 0.260 300 A C -2.106 175.278 177.584 -0.334 0.000 1.112 300 A CA -0.916 50.935 52.037 -0.310 0.000 0.804 300 A CB -1.607 17.221 19.000 -0.286 0.000 1.081 300 A HN 0.412 nan 8.150 nan 0.000 0.499 301 P HA 0.194 nan 4.420 nan 0.000 0.275 301 P C -0.775 176.449 177.300 -0.127 0.000 1.228 301 P CA 0.004 62.942 63.100 -0.269 0.000 0.786 301 P CB 0.209 31.723 31.700 -0.311 0.000 0.927 302 Y N 3.047 123.271 120.300 -0.126 0.000 2.712 302 Y HA 0.045 4.588 4.550 -0.011 0.000 0.333 302 Y C 0.696 176.551 175.900 -0.075 0.000 1.225 302 Y CA 0.644 58.692 58.100 -0.086 0.000 1.499 302 Y CB 0.385 38.809 38.460 -0.060 0.000 1.288 302 Y HN 0.299 nan 8.280 nan 0.000 0.575 303 R N 0.000 120.161 120.500 -0.565 0.000 2.786 303 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 303 R CA 0.000 55.904 56.100 -0.327 0.000 0.921 303 R CB 0.000 30.158 30.300 -0.236 0.000 0.687 303 R HN 0.000 nan 8.270 nan 0.000 0.535