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 1gr2_1_A DATA FIRST_RESID 16 DATA SEQUENCE KTVVVTTILE SPYVMMKKXX XMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKXXXXXXX XXESAEDLSK QTEIAYGTLD SGSTKEFFRR DATA SEQUENCE SKIAVFDKMW TYMRSAEPSV FVRTTAEGVA RVRKSKGKYA YLLESTMNEY DATA SEQUENCE IEQRKPcDTM KVGGNLDSKG YGIATPKGSS LGNAVNLAVL KLNEQGLLDK DATA SEQUENCE LKNKWWYDKG Ec 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 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.619 176.600 0.032 0.000 0.988 16 K CA 0.000 56.298 56.287 0.018 0.000 0.838 16 K CB 0.000 nan 32.500 nan 0.000 1.064 17 T N 2.375 116.941 114.554 0.019 0.000 2.743 17 T HA 0.568 4.896 4.350 -0.036 0.000 0.292 17 T C -0.301 174.403 174.700 0.007 0.000 0.972 17 T CA -0.239 61.881 62.100 0.033 0.000 0.967 17 T CB 1.137 70.015 68.868 0.017 0.000 0.926 17 T HN 0.417 nan 8.240 nan 0.000 0.459 18 V N 4.786 124.702 119.914 0.004 0.000 2.555 18 V HA 0.153 4.251 4.120 -0.036 0.000 0.286 18 V C 0.409 176.489 176.094 -0.022 0.000 1.044 18 V CA -0.505 61.731 62.300 -0.106 0.000 1.026 18 V CB 1.259 32.842 31.823 -0.400 0.000 0.981 18 V HN 0.645 nan 8.190 nan 0.000 0.480 19 V N 6.467 126.350 119.914 -0.051 0.000 2.389 19 V HA 0.211 4.309 4.120 -0.036 0.000 0.264 19 V C 0.093 176.168 176.094 -0.033 0.000 1.049 19 V CA -0.290 61.998 62.300 -0.020 0.000 0.932 19 V CB 1.233 33.037 31.823 -0.031 0.000 1.011 19 V HN 0.598 nan 8.190 nan 0.000 0.475 20 V N 4.525 124.447 119.914 0.013 0.000 2.333 20 V HA 0.311 4.409 4.120 -0.036 0.000 0.274 20 V C 0.518 176.589 176.094 -0.038 0.000 1.028 20 V CA -0.198 62.096 62.300 -0.011 0.000 0.851 20 V CB 1.607 33.456 31.823 0.044 0.000 1.000 20 V HN 0.909 nan 8.190 nan 0.000 0.456 21 T N 3.920 118.435 114.554 -0.066 0.000 2.882 21 T HA 0.583 4.911 4.350 -0.036 0.000 0.287 21 T C -0.119 174.515 174.700 -0.110 0.000 0.992 21 T CA 0.190 62.240 62.100 -0.084 0.000 1.076 21 T CB 1.300 70.120 68.868 -0.080 0.000 0.961 21 T HN 0.907 nan 8.240 nan 0.000 0.490 22 T N 3.394 117.862 114.554 -0.144 0.000 2.645 22 T HA 0.713 5.041 4.350 -0.036 0.000 0.300 22 T C -1.772 172.805 174.700 -0.205 0.000 1.210 22 T CA -0.659 61.338 62.100 -0.172 0.000 1.034 22 T CB 1.081 69.844 68.868 -0.175 0.000 1.537 22 T HN 0.724 nan 8.240 nan 0.000 0.492 23 I N 0.911 121.355 120.570 -0.210 0.000 2.918 23 I HA 0.503 4.651 4.170 -0.036 0.000 0.301 23 I C -1.463 174.587 176.117 -0.111 0.000 1.312 23 I CA -1.226 59.953 61.300 -0.201 0.000 1.007 23 I CB 1.804 39.577 38.000 -0.378 0.000 1.281 23 I HN 0.591 nan 8.210 nan 0.000 0.440 24 L N 5.118 126.310 121.223 -0.050 0.000 2.369 24 L HA 0.397 4.715 4.340 -0.036 0.000 0.279 24 L C -0.670 176.230 176.870 0.051 0.000 1.108 24 L CA 0.283 55.130 54.840 0.013 0.000 0.852 24 L CB 0.375 42.462 42.059 0.047 0.000 1.169 24 L HN 0.483 nan 8.230 nan 0.000 0.452 25 E N 2.281 122.525 120.200 0.074 0.000 2.415 25 E HA 0.230 4.559 4.350 -0.036 0.000 0.302 25 E C -1.320 175.334 176.600 0.091 0.000 0.907 25 E CA -0.312 56.167 56.400 0.132 0.000 0.798 25 E CB 1.462 31.286 29.700 0.208 0.000 1.315 25 E HN 0.418 nan 8.360 nan 0.000 0.396 26 S N 5.703 121.384 115.700 -0.032 0.000 2.564 26 S HA 0.292 4.740 4.470 -0.036 0.000 0.278 26 S C -1.864 172.245 174.600 -0.819 0.000 1.333 26 S CA -0.723 57.295 58.200 -0.303 0.000 1.048 26 S CB 0.937 64.057 63.200 -0.133 0.000 0.900 26 S HN 0.508 nan 8.310 nan 0.000 0.505 27 P HA 0.198 nan 4.420 nan 0.000 0.259 27 P C -0.097 176.703 177.300 -0.834 0.000 1.530 27 P CA -0.056 62.441 63.100 -1.005 0.000 1.022 27 P CB -0.031 31.009 31.700 -1.100 0.000 1.514 28 Y N 0.015 120.076 120.300 -0.398 0.000 2.153 28 Y HA 0.010 4.538 4.550 -0.036 0.000 0.289 28 Y C 1.410 177.150 175.900 -0.267 0.000 1.127 28 Y CA 0.906 58.865 58.100 -0.235 0.000 1.131 28 Y CB -0.409 37.983 38.460 -0.114 0.000 0.995 28 Y HN -0.259 nan 8.280 nan 0.000 0.505 29 V N 1.238 121.122 119.914 -0.049 0.000 2.668 29 V HA 0.402 4.501 4.120 -0.036 0.000 0.304 29 V C -0.650 175.428 176.094 -0.027 0.000 1.071 29 V CA -0.951 61.309 62.300 -0.068 0.000 0.894 29 V CB 1.772 33.554 31.823 -0.068 0.000 1.008 29 V HN 0.120 nan 8.190 nan 0.000 0.425 30 M N 4.503 124.108 119.600 0.009 0.000 2.575 30 M HA 0.641 5.099 4.480 -0.036 0.000 0.284 30 M C -1.094 175.283 176.300 0.127 0.000 1.253 30 M CA -0.749 54.584 55.300 0.055 0.000 0.861 30 M CB 2.492 35.096 32.600 0.007 0.000 1.733 30 M HN 0.323 nan 8.290 nan 0.000 0.462 31 M N 1.840 121.501 119.600 0.102 0.000 2.185 31 M HA 0.315 4.773 4.480 -0.036 0.000 0.357 31 M C -0.253 176.063 176.300 0.026 0.000 1.260 31 M CA 0.017 55.341 55.300 0.040 0.000 1.124 31 M CB 0.159 32.765 32.600 0.010 0.000 1.600 31 M HN 0.547 nan 8.290 nan 0.000 0.467 32 K N 2.198 122.600 120.400 0.003 0.000 2.489 32 K HA 0.143 4.441 4.320 -0.036 0.000 0.278 32 K C 0.696 177.309 176.600 0.021 0.000 1.000 32 K CA 0.267 56.572 56.287 0.030 0.000 1.012 32 K CB 0.125 32.637 32.500 0.021 0.000 0.903 32 K HN 0.707 nan 8.250 nan 0.000 0.485 38 L N 0.399 121.594 121.223 -0.046 0.000 2.286 38 L HA 0.989 5.307 4.340 -0.036 0.000 0.265 38 L C 0.358 177.187 176.870 -0.067 0.000 1.012 38 L CA -0.450 54.358 54.840 -0.054 0.000 0.818 38 L CB 1.715 43.734 42.059 -0.066 0.000 1.337 38 L HN 0.157 nan 8.230 nan 0.000 0.438 39 E N -0.503 119.661 120.200 -0.060 0.000 2.449 39 E HA 0.682 5.010 4.350 -0.036 0.000 0.278 39 E C 0.040 176.616 176.600 -0.042 0.000 0.992 39 E CA -0.400 55.967 56.400 -0.055 0.000 0.807 39 E CB 1.217 nan 29.700 nan 0.000 1.350 39 E HN 1.203 nan 8.360 nan 0.000 0.462 40 G N 0.730 109.520 108.800 -0.016 0.000 2.564 40 G HA2 -0.317 3.621 3.960 -0.036 0.000 0.273 40 G HA3 -0.317 3.621 3.960 -0.036 0.000 0.273 40 G C 0.818 175.770 174.900 0.085 0.000 1.242 40 G CA 0.676 45.792 45.100 0.028 0.000 0.951 40 G HN 1.007 nan 8.290 nan 0.000 0.564 41 N N 1.221 119.979 118.700 0.097 0.000 2.289 41 N HA -0.040 4.678 4.740 -0.036 0.000 0.184 41 N C 1.879 177.492 175.510 0.172 0.000 1.016 41 N CA 1.443 54.609 53.050 0.194 0.000 0.872 41 N CB -0.200 38.321 38.487 0.056 0.000 0.973 41 N HN 0.584 nan 8.380 nan 0.000 0.433 42 E N 0.638 120.869 120.200 0.052 0.000 2.409 42 E HA -0.048 4.280 4.350 -0.036 0.000 0.198 42 E C 1.486 178.060 176.600 -0.044 0.000 1.024 42 E CA 0.228 56.641 56.400 0.022 0.000 0.861 42 E CB -0.021 29.680 29.700 0.002 0.000 0.788 42 E HN 0.431 nan 8.360 nan 0.000 0.521 43 R N -0.424 119.965 120.500 -0.184 0.000 2.235 43 R HA -0.019 4.299 4.340 -0.036 0.000 0.213 43 R C 0.216 176.248 176.300 -0.447 0.000 1.059 43 R CA 0.552 56.413 56.100 -0.399 0.000 0.997 43 R CB 0.127 30.007 30.300 -0.700 0.000 0.884 43 R HN 0.105 nan 8.270 nan 0.000 0.462 44 Y N 0.499 120.813 120.300 0.024 0.000 2.496 44 Y HA 0.310 4.839 4.550 -0.035 0.000 0.331 44 Y C 0.110 176.026 175.900 0.027 0.000 1.140 44 Y CA -1.325 56.785 58.100 0.018 0.000 1.166 44 Y CB 1.282 39.749 38.460 0.011 0.000 1.249 44 Y HN -0.004 nan 8.280 nan 0.000 0.479 45 E N 0.003 120.305 120.200 0.170 0.000 2.392 45 E HA 0.796 5.124 4.350 -0.036 0.000 0.279 45 E C -0.842 175.639 176.600 -0.199 0.000 0.964 45 E CA -1.193 55.262 56.400 0.092 0.000 0.777 45 E CB 2.458 32.284 29.700 0.210 0.000 1.249 45 E HN 0.937 nan 8.360 nan 0.000 0.449 46 G N 0.338 108.784 108.800 -0.590 0.000 2.359 46 G HA2 -0.089 3.849 3.960 -0.036 0.000 0.314 46 G HA3 -0.089 3.849 3.960 -0.036 0.000 0.314 46 G C -0.585 173.591 174.900 -1.207 0.000 1.364 46 G CA -0.334 43.919 45.100 -1.411 0.000 0.978 46 G HN 0.616 nan 8.290 nan 0.000 0.615 47 Y N 0.025 119.433 120.300 -1.487 0.000 2.069 47 Y HA -0.208 4.322 4.550 -0.034 0.000 0.278 47 Y C 2.971 178.737 175.900 -0.224 0.000 1.175 47 Y CA 3.160 60.892 58.100 -0.615 0.000 1.134 47 Y CB -0.489 37.869 38.460 -0.169 0.000 0.965 47 Y HN 0.560 nan 8.280 nan 0.000 0.498 48 C N -0.953 118.404 119.300 0.095 0.000 2.432 48 C HA -0.065 4.373 4.460 -0.036 0.000 0.282 48 C C 2.769 177.687 174.990 -0.120 0.000 1.388 48 C CA 0.837 59.858 59.018 0.005 0.000 1.777 48 C CB -1.215 26.572 27.740 0.079 0.000 1.882 48 C HN 0.516 nan 8.230 nan 0.000 0.520 49 V N 0.826 120.667 119.914 -0.122 0.000 2.488 49 V HA -0.121 3.977 4.120 -0.036 0.000 0.246 49 V C 2.043 178.122 176.094 -0.026 0.000 1.046 49 V CA 1.970 64.243 62.300 -0.045 0.000 1.053 49 V CB -0.519 31.305 31.823 0.001 0.000 0.679 49 V HN 0.437 nan 8.190 nan 0.000 0.458 50 D N -0.000 120.367 120.400 -0.054 0.000 2.149 50 D HA -0.107 4.511 4.640 -0.036 0.000 0.201 50 D C 1.933 178.151 176.300 -0.137 0.000 0.972 50 D CA 0.911 54.899 54.000 -0.020 0.000 0.835 50 D CB -0.199 40.654 40.800 0.088 0.000 0.966 50 D HN 0.321 nan 8.370 nan 0.000 0.476 51 L N 1.007 122.064 121.223 -0.276 0.000 2.046 51 L HA -0.052 4.266 4.340 -0.036 0.000 0.208 51 L C 2.076 178.790 176.870 -0.260 0.000 1.077 51 L CA 1.630 56.273 54.840 -0.329 0.000 0.747 51 L CB -0.754 41.010 42.059 -0.492 0.000 0.896 51 L HN -0.037 nan 8.230 nan 0.000 0.432 52 A N -0.377 122.296 122.820 -0.245 0.000 1.877 52 A HA -0.120 4.178 4.320 -0.036 0.000 0.216 52 A C 2.466 179.812 177.584 -0.398 0.000 1.186 52 A CA 1.896 53.731 52.037 -0.337 0.000 0.620 52 A CB -1.224 17.591 19.000 -0.308 0.000 0.822 52 A HN 0.576 nan 8.150 nan 0.000 0.443 53 A N -0.650 122.083 122.820 -0.145 0.000 1.933 53 A HA -0.150 4.148 4.320 -0.036 0.000 0.218 53 A C 1.994 179.528 177.584 -0.084 0.000 1.175 53 A CA 1.681 53.720 52.037 0.005 0.000 0.628 53 A CB -0.390 18.666 19.000 0.094 0.000 0.814 53 A HN 0.494 nan 8.150 nan 0.000 0.444 54 E N 0.017 120.148 120.200 -0.115 0.000 2.047 54 E HA -0.162 4.166 4.350 -0.036 0.000 0.191 54 E C 2.108 178.625 176.600 -0.138 0.000 0.987 54 E CA 1.498 57.836 56.400 -0.103 0.000 0.799 54 E CB -0.458 29.182 29.700 -0.100 0.000 0.752 54 E HN 0.885 nan 8.360 nan 0.000 0.449 55 I N -1.227 119.222 120.570 -0.201 0.000 2.315 55 I HA -0.099 4.049 4.170 -0.036 0.000 0.248 55 I C 2.400 178.266 176.117 -0.418 0.000 1.117 55 I CA 1.531 62.706 61.300 -0.209 0.000 1.404 55 I CB -0.346 37.569 38.000 -0.142 0.000 1.071 55 I HN -0.123 nan 8.210 nan 0.000 0.419 56 A N 1.623 124.050 122.820 -0.655 0.000 1.902 56 A HA -0.163 4.135 4.320 -0.036 0.000 0.217 56 A C 2.602 179.840 177.584 -0.577 0.000 1.181 56 A CA 2.938 54.281 52.037 -1.156 0.000 0.623 56 A CB -1.095 17.527 19.000 -0.629 0.000 0.818 56 A HN 0.551 nan 8.150 nan 0.000 0.443 57 K N -0.485 119.756 120.400 -0.264 0.000 2.009 57 K HA -0.221 4.077 4.320 -0.036 0.000 0.210 57 K C 2.002 178.535 176.600 -0.112 0.000 1.049 57 K CA 2.216 58.423 56.287 -0.133 0.000 0.929 57 K CB -1.313 nan 32.500 nan 0.000 0.714 57 K HN 0.873 nan 8.250 nan 0.000 0.440 58 H N -0.676 118.294 119.070 -0.166 0.000 2.321 58 H HA -0.088 4.447 4.556 -0.034 0.000 0.300 58 H C 2.084 177.346 175.328 -0.109 0.000 1.087 58 H CA 2.288 58.269 56.048 -0.111 0.000 1.319 58 H CB -0.424 29.286 29.762 -0.086 0.000 1.379 58 H HN 0.475 nan 8.280 nan 0.000 0.501 59 C N 0.442 119.747 119.300 0.008 0.000 2.456 59 C HA 0.222 4.661 4.460 -0.036 0.000 0.279 59 C C 1.610 176.582 174.990 -0.030 0.000 1.427 59 C CA 0.796 59.830 59.018 0.027 0.000 1.778 59 C CB -1.096 26.699 27.740 0.092 0.000 1.842 59 C HN 0.947 nan 8.230 nan 0.000 0.531 60 G N 1.403 110.115 108.800 -0.146 0.000 2.298 60 G HA2 -0.217 3.721 3.960 -0.036 0.000 0.287 60 G HA3 -0.217 3.721 3.960 -0.036 0.000 0.287 60 G C -0.358 174.584 174.900 0.071 0.000 1.075 60 G CA 0.442 45.509 45.100 -0.055 0.000 0.960 60 G HN 0.760 nan 8.290 nan 0.000 0.502 61 F N -1.772 118.219 119.950 0.067 0.000 2.603 61 F HA 0.912 5.416 4.527 -0.038 0.000 0.317 61 F C -0.285 175.603 175.800 0.146 0.000 1.066 61 F CA -2.916 55.135 58.000 0.084 0.000 0.941 61 F CB 1.388 40.430 39.000 0.070 0.000 1.291 61 F HN 0.125 nan 8.300 nan 0.000 0.472 62 K N 1.346 122.029 120.400 0.471 0.000 2.110 62 K HA 0.615 4.913 4.320 -0.036 0.000 0.263 62 K C -1.709 175.164 176.600 0.454 0.000 0.975 62 K CA -0.549 55.930 56.287 0.319 0.000 0.895 62 K CB 1.217 33.798 32.500 0.135 0.000 1.060 62 K HN 0.796 nan 8.250 nan 0.000 0.448 63 Y N -0.624 119.801 120.300 0.209 0.000 2.609 63 Y HA 0.461 4.990 4.550 -0.035 0.000 0.336 63 Y C -1.673 174.278 175.900 0.086 0.000 1.129 63 Y CA -1.289 56.904 58.100 0.156 0.000 1.040 63 Y CB 1.177 39.805 38.460 0.280 0.000 1.310 63 Y HN 0.433 nan 8.280 nan 0.000 0.460 64 K N 3.502 123.976 120.400 0.123 0.000 2.413 64 K HA 0.571 4.869 4.320 -0.036 0.000 0.257 64 K C -1.751 174.926 176.600 0.128 0.000 0.946 64 K CA -0.622 55.694 56.287 0.049 0.000 0.823 64 K CB 1.111 33.624 32.500 0.023 0.000 1.109 64 K HN 0.909 nan 8.250 nan 0.000 0.427 65 L N 4.349 125.648 121.223 0.127 0.000 2.313 65 L HA 0.258 4.577 4.340 -0.036 0.000 0.282 65 L C 0.245 177.094 176.870 -0.036 0.000 1.092 65 L CA -0.250 54.618 54.840 0.046 0.000 0.831 65 L CB 0.960 43.010 42.059 -0.015 0.000 1.159 65 L HN 0.768 nan 8.230 nan 0.000 0.442 66 T N 0.938 115.449 114.554 -0.071 0.000 2.876 66 T HA 0.593 4.921 4.350 -0.036 0.000 0.289 66 T C -0.348 174.284 174.700 -0.114 0.000 1.014 66 T CA -0.880 61.185 62.100 -0.058 0.000 0.986 66 T CB 1.942 70.798 68.868 -0.019 0.000 1.021 66 T HN 0.139 nan 8.240 nan 0.000 0.458 67 I N 3.067 123.585 120.570 -0.087 0.000 2.342 67 I HA 0.242 4.390 4.170 -0.036 0.000 0.291 67 I C 0.946 177.025 176.117 -0.063 0.000 1.010 67 I CA -1.163 60.079 61.300 -0.096 0.000 1.308 67 I CB 1.242 39.216 38.000 -0.042 0.000 1.400 67 I HN 0.645 nan 8.210 nan 0.000 0.488 68 V N 7.585 127.445 119.914 -0.090 0.000 2.584 68 V HA 0.029 4.127 4.120 -0.036 0.000 0.303 68 V C 1.626 177.696 176.094 -0.040 0.000 1.035 68 V CA 0.903 63.160 62.300 -0.071 0.000 1.172 68 V CB 0.947 32.704 31.823 -0.109 0.000 0.896 68 V HN 1.044 nan 8.190 nan 0.000 0.486 69 G N 5.045 113.834 108.800 -0.017 0.000 2.440 69 G HA2 -0.250 3.688 3.960 -0.036 0.000 0.218 69 G HA3 -0.250 3.688 3.960 -0.036 0.000 0.218 69 G C 0.889 175.790 174.900 0.002 0.000 1.154 69 G CA 0.947 46.046 45.100 -0.002 0.000 0.767 69 G HN 0.998 nan 8.290 nan 0.000 0.552 70 D N -0.644 119.758 120.400 0.003 0.000 2.339 70 D HA 0.219 4.838 4.640 -0.036 0.000 0.217 70 D C 1.655 177.959 176.300 0.007 0.000 1.050 70 D CA 0.407 54.414 54.000 0.012 0.000 0.856 70 D CB -0.718 40.097 40.800 0.025 0.000 0.922 70 D HN 0.476 nan 8.370 nan 0.000 0.518 71 G N 0.408 109.198 108.800 -0.018 0.000 2.283 71 G HA2 -0.280 3.658 3.960 -0.036 0.000 0.280 71 G HA3 -0.280 3.658 3.960 -0.036 0.000 0.280 71 G C 0.021 174.906 174.900 -0.025 0.000 1.029 71 G CA 0.316 45.398 45.100 -0.031 0.000 0.840 71 G HN 0.337 nan 8.290 nan 0.000 0.505 72 K N -1.745 118.634 120.400 -0.035 0.000 2.295 72 K HA 0.615 4.913 4.320 -0.036 0.000 0.239 72 K C 0.595 177.155 176.600 -0.067 0.000 0.991 72 K CA -1.015 55.290 56.287 0.030 0.000 0.845 72 K CB 1.062 33.611 32.500 0.082 0.000 1.197 72 K HN 0.030 nan 8.250 nan 0.000 0.441 73 Y N -0.112 120.227 120.300 0.064 0.000 2.262 73 Y HA 0.194 4.725 4.550 -0.032 0.000 0.295 73 Y C 1.072 177.041 175.900 0.114 0.000 1.121 73 Y CA 0.952 59.093 58.100 0.068 0.000 1.144 73 Y CB 0.646 39.143 38.460 0.062 0.000 1.043 73 Y HN 0.782 nan 8.280 nan 0.000 0.528 74 G N -0.443 108.548 108.800 0.318 0.000 1.956 74 G HA2 0.493 4.431 3.960 -0.036 0.000 0.189 74 G HA3 0.493 4.431 3.960 -0.036 0.000 0.189 74 G C -1.704 173.469 174.900 0.456 0.000 1.568 74 G CA -0.357 44.971 45.100 0.379 0.000 1.002 74 G HN 0.391 nan 8.290 nan 0.000 0.653 75 A N 2.584 125.584 122.820 0.299 0.000 2.539 75 A HA 0.921 5.219 4.320 -0.036 0.000 0.296 75 A C -0.276 177.005 177.584 -0.506 0.000 1.073 75 A CA -0.863 51.139 52.037 -0.058 0.000 0.700 75 A CB 1.788 20.769 19.000 -0.031 0.000 1.296 75 A HN 0.820 nan 8.150 nan 0.000 0.405 76 R N 1.282 121.137 120.500 -1.075 0.000 2.207 76 R HA 0.241 4.559 4.340 -0.036 0.000 0.334 76 R C -0.967 175.041 176.300 -0.486 0.000 1.013 76 R CA -0.338 55.075 56.100 -1.145 0.000 0.858 76 R CB 0.453 29.849 30.300 -1.506 0.000 1.094 76 R HN 0.883 nan 8.270 nan 0.000 0.457 77 D N 2.935 123.158 120.400 -0.295 0.000 2.487 77 D HA -0.029 4.589 4.640 -0.036 0.000 0.243 77 D C 1.147 177.360 176.300 -0.145 0.000 1.154 77 D CA 0.403 54.306 54.000 -0.162 0.000 0.876 77 D CB 1.145 41.888 40.800 -0.095 0.000 1.161 77 D HN 0.601 nan 8.370 nan 0.000 0.478 78 A N 3.326 126.079 122.820 -0.112 0.000 1.978 78 A HA -0.148 4.151 4.320 -0.036 0.000 0.220 78 A C 1.982 179.531 177.584 -0.059 0.000 1.170 78 A CA 2.362 54.349 52.037 -0.084 0.000 0.636 78 A CB -1.015 17.949 19.000 -0.060 0.000 0.810 78 A HN 0.775 nan 8.150 nan 0.000 0.448 79 D N -1.315 119.055 120.400 -0.051 0.000 2.146 79 D HA -0.029 4.589 4.640 -0.036 0.000 0.209 79 D C 2.177 178.456 176.300 -0.035 0.000 0.973 79 D CA 2.010 55.988 54.000 -0.036 0.000 0.860 79 D CB -1.159 nan 40.800 nan 0.000 1.015 79 D HN 0.626 nan 8.370 nan 0.000 0.465 80 T N -3.031 111.499 114.554 -0.041 0.000 3.023 80 T HA 0.049 4.377 4.350 -0.036 0.000 0.266 80 T C 1.243 175.923 174.700 -0.033 0.000 1.093 80 T CA 1.342 63.420 62.100 -0.035 0.000 1.129 80 T CB -0.236 68.609 68.868 -0.038 0.000 0.899 80 T HN 0.512 nan 8.240 nan 0.000 0.491 81 K N 0.343 120.709 120.400 -0.057 0.000 3.341 81 K HA -0.167 4.131 4.320 -0.036 0.000 0.305 81 K C 0.038 176.617 176.600 -0.035 0.000 1.270 81 K CA 0.780 57.027 56.287 -0.066 0.000 0.897 81 K CB -2.316 30.175 32.500 -0.015 0.000 1.264 81 K HN 0.811 nan 8.250 nan 0.000 0.468 82 I N -1.570 118.985 120.570 -0.026 0.000 2.437 82 I HA 0.398 4.546 4.170 -0.036 0.000 0.298 82 I C -0.061 176.110 176.117 0.090 0.000 0.984 82 I CA -0.769 60.597 61.300 0.110 0.000 1.214 82 I CB 0.676 38.695 38.000 0.032 0.000 1.365 82 I HN 0.037 nan 8.210 nan 0.000 0.469 83 W N 7.096 128.565 121.300 0.281 0.000 2.304 83 W HA 0.263 4.898 4.660 -0.043 0.000 0.313 83 W C 0.330 176.965 176.519 0.192 0.000 1.323 83 W CA 0.034 57.484 57.345 0.176 0.000 1.223 83 W CB 0.487 29.981 29.460 0.056 0.000 1.237 83 W HN 0.707 nan 8.180 nan 0.000 0.535 84 N N 2.041 120.919 118.700 0.298 0.000 2.593 84 N HA 0.748 5.467 4.740 -0.036 0.000 0.304 84 N C 0.797 176.433 175.510 0.209 0.000 1.296 84 N CA 0.114 53.290 53.050 0.210 0.000 0.950 84 N CB -0.380 38.177 38.487 0.116 0.000 1.127 84 N HN 0.645 nan 8.380 nan 0.000 0.587 85 G N -0.774 108.103 108.800 0.127 0.000 2.598 85 G HA2 -0.328 3.610 3.960 -0.036 0.000 0.269 85 G HA3 -0.328 3.610 3.960 -0.036 0.000 0.269 85 G C 0.703 175.628 174.900 0.042 0.000 1.289 85 G CA 0.700 45.843 45.100 0.071 0.000 0.926 85 G HN 0.677 nan 8.290 nan 0.000 0.567 86 M N -0.656 118.933 119.600 -0.018 0.000 2.159 86 M HA -0.093 4.365 4.480 -0.036 0.000 0.263 86 M C 2.775 179.044 176.300 -0.052 0.000 1.063 86 M CA 1.889 57.157 55.300 -0.053 0.000 1.110 86 M CB -0.532 32.010 32.600 -0.097 0.000 1.374 86 M HN 0.352 nan 8.290 nan 0.000 0.411 87 V N 0.368 120.273 119.914 -0.014 0.000 2.407 87 V HA -0.203 3.895 4.120 -0.036 0.000 0.248 87 V C 2.577 178.578 176.094 -0.154 0.000 1.055 87 V CA 2.182 64.406 62.300 -0.126 0.000 1.049 87 V CB -1.618 30.147 31.823 -0.097 0.000 0.662 87 V HN 0.633 nan 8.190 nan 0.000 0.455 88 G N -0.466 108.355 108.800 0.035 0.000 2.402 88 G HA2 -0.194 3.744 3.960 -0.036 0.000 0.216 88 G HA3 -0.194 3.744 3.960 -0.036 0.000 0.216 88 G C 1.441 176.344 174.900 0.006 0.000 1.162 88 G CA 0.526 45.670 45.100 0.074 0.000 0.777 88 G HN 0.473 nan 8.290 nan 0.000 0.539 89 E N 0.477 120.684 120.200 0.012 0.000 2.160 89 E HA -0.071 4.257 4.350 -0.036 0.000 0.195 89 E C 2.606 179.161 176.600 -0.075 0.000 0.991 89 E CA 0.594 56.992 56.400 -0.003 0.000 0.810 89 E CB -0.253 29.434 29.700 -0.022 0.000 0.742 89 E HN 0.478 nan 8.360 nan 0.000 0.466 90 L N -0.143 120.987 121.223 -0.155 0.000 2.127 90 L HA -0.066 4.252 4.340 -0.036 0.000 0.203 90 L C 2.490 179.198 176.870 -0.270 0.000 1.080 90 L CA 0.374 55.093 54.840 -0.202 0.000 0.768 90 L CB -0.334 41.580 42.059 -0.242 0.000 0.924 90 L HN -0.051 nan 8.230 nan 0.000 0.444 91 V N -0.955 118.706 119.914 -0.421 0.000 2.343 91 V HA -0.271 3.827 4.120 -0.036 0.000 0.247 91 V C 1.530 177.294 176.094 -0.551 0.000 1.051 91 V CA 1.624 63.563 62.300 -0.602 0.000 1.036 91 V CB -0.590 30.668 31.823 -0.942 0.000 0.654 91 V HN 0.358 nan 8.190 nan 0.000 0.451 92 Y N 0.577 120.858 120.300 -0.032 0.000 2.537 92 Y HA 0.497 5.026 4.550 -0.035 0.000 0.303 92 Y C 1.756 177.641 175.900 -0.024 0.000 1.176 92 Y CA -0.440 57.653 58.100 -0.013 0.000 1.273 92 Y CB -0.582 37.885 38.460 0.011 0.000 1.110 92 Y HN 0.295 nan 8.280 nan 0.000 0.518 93 G N 0.522 109.326 108.800 0.007 0.000 2.258 93 G HA2 -0.406 3.533 3.960 -0.036 0.000 0.274 93 G HA3 -0.406 3.533 3.960 -0.036 0.000 0.274 93 G C 1.148 176.050 174.900 0.004 0.000 1.021 93 G CA 0.758 45.854 45.100 -0.007 0.000 0.798 93 G HN 0.388 nan 8.290 nan 0.000 0.507 94 K N -0.352 120.055 120.400 0.013 0.000 2.356 94 K HA 0.601 4.899 4.320 -0.036 0.000 0.195 94 K C 1.249 177.838 176.600 -0.018 0.000 1.037 94 K CA 1.193 57.486 56.287 0.009 0.000 1.014 94 K CB 0.579 33.098 32.500 0.031 0.000 0.815 94 K HN 0.895 nan 8.250 nan 0.000 0.507 95 A N -0.065 122.730 122.820 -0.042 0.000 2.498 95 A HA 0.412 4.710 4.320 -0.036 0.000 0.298 95 A C -0.673 176.859 177.584 -0.087 0.000 1.075 95 A CA -0.713 51.288 52.037 -0.061 0.000 0.714 95 A CB 1.156 20.117 19.000 -0.065 0.000 1.299 95 A HN 0.010 nan 8.150 nan 0.000 0.407 96 D N 0.012 120.351 120.400 -0.102 0.000 2.301 96 D HA 0.195 4.813 4.640 -0.036 0.000 0.206 96 D C 0.246 176.457 176.300 -0.149 0.000 0.979 96 D CA 1.157 55.077 54.000 -0.132 0.000 0.874 96 D CB 0.782 41.486 40.800 -0.161 0.000 0.968 96 D HN 0.503 nan 8.370 nan 0.000 0.510 97 I N -0.584 119.905 120.570 -0.135 0.000 2.882 97 I HA 0.462 4.610 4.170 -0.036 0.000 0.298 97 I C -2.142 173.917 176.117 -0.098 0.000 1.462 97 I CA -0.848 60.378 61.300 -0.125 0.000 1.000 97 I CB 2.198 40.119 38.000 -0.132 0.000 1.340 97 I HN -0.191 nan 8.210 nan 0.000 0.462 98 A N 7.411 130.182 122.820 -0.083 0.000 2.343 98 A HA 0.813 5.111 4.320 -0.036 0.000 0.308 98 A C -1.272 176.309 177.584 -0.006 0.000 1.092 98 A CA -0.430 51.571 52.037 -0.059 0.000 0.751 98 A CB 0.971 19.930 19.000 -0.067 0.000 1.203 98 A HN 0.552 nan 8.150 nan 0.000 0.452 99 I N 2.362 122.918 120.570 -0.022 0.000 2.466 99 I HA 0.636 4.784 4.170 -0.036 0.000 0.279 99 I C 0.211 176.324 176.117 -0.007 0.000 1.033 99 I CA 0.036 61.331 61.300 -0.008 0.000 1.123 99 I CB 1.413 39.356 38.000 -0.094 0.000 1.237 99 I HN 0.855 nan 8.210 nan 0.000 0.460 100 A N 7.566 130.435 122.820 0.081 0.000 2.511 100 A HA 0.696 4.994 4.320 -0.036 0.000 0.293 100 A C -2.789 174.765 177.584 -0.049 0.000 1.098 100 A CA -0.828 51.212 52.037 0.005 0.000 0.643 100 A CB 1.128 20.095 19.000 -0.055 0.000 1.302 100 A HN 0.357 nan 8.150 nan 0.000 0.446 101 P HA 0.279 nan 4.420 nan 0.000 0.225 101 P C -0.758 176.113 177.300 -0.714 0.000 1.768 101 P CA 0.155 62.453 63.100 -1.336 0.000 0.943 101 P CB -0.451 30.129 31.700 -1.866 0.000 1.936 102 L N 1.751 122.883 121.223 -0.151 0.000 2.261 102 L HA 0.293 4.612 4.340 -0.036 0.000 0.289 102 L C 0.073 177.056 176.870 0.188 0.000 1.059 102 L CA 0.154 55.103 54.840 0.182 0.000 0.816 102 L CB 0.486 42.747 42.059 0.336 0.000 1.191 102 L HN -0.066 nan 8.230 nan 0.000 0.431 103 T N 6.270 120.903 114.554 0.132 0.000 2.870 103 T HA 0.312 4.641 4.350 -0.036 0.000 0.300 103 T C 0.533 175.062 174.700 -0.285 0.000 0.989 103 T CA 0.023 62.108 62.100 -0.025 0.000 1.139 103 T CB 0.095 68.924 68.868 -0.064 0.000 0.920 103 T HN 0.409 nan 8.240 nan 0.000 0.537 104 I N 4.376 124.571 120.570 -0.625 0.000 2.436 104 I HA 0.240 4.389 4.170 -0.036 0.000 0.289 104 I C 1.072 176.910 176.117 -0.465 0.000 1.083 104 I CA -0.120 60.535 61.300 -1.074 0.000 1.372 104 I CB 0.145 37.548 38.000 -0.995 0.000 1.408 104 I HN 0.730 nan 8.210 nan 0.000 0.516 105 T N 1.512 115.918 114.554 -0.248 0.000 2.883 105 T HA 0.545 4.873 4.350 -0.036 0.000 0.296 105 T C 0.965 175.677 174.700 0.020 0.000 1.117 105 T CA -0.467 61.589 62.100 -0.072 0.000 1.006 105 T CB 1.616 70.490 68.868 0.010 0.000 1.191 105 T HN 0.263 nan 8.240 nan 0.000 0.508 106 L N 1.349 122.587 121.223 0.025 0.000 2.046 106 L HA 0.112 4.430 4.340 -0.036 0.000 0.208 106 L C 2.992 179.923 176.870 0.101 0.000 1.077 106 L CA 2.374 57.245 54.840 0.051 0.000 0.747 106 L CB -1.873 nan 42.059 nan 0.000 0.896 106 L HN 0.822 nan 8.230 nan 0.000 0.432 107 V N -0.578 119.419 119.914 0.139 0.000 2.295 107 V HA -0.312 3.787 4.120 -0.036 0.000 0.246 107 V C 2.947 179.216 176.094 0.292 0.000 1.049 107 V CA 2.572 65.016 62.300 0.240 0.000 1.024 107 V CB -0.485 31.496 31.823 0.263 0.000 0.648 107 V HN 0.774 nan 8.190 nan 0.000 0.447 108 R N -0.415 120.229 120.500 0.240 0.000 2.090 108 R HA -0.089 4.229 4.340 -0.036 0.000 0.228 108 R C 2.240 178.550 176.300 0.017 0.000 1.110 108 R CA 1.645 57.778 56.100 0.055 0.000 0.973 108 R CB -0.301 30.154 30.300 0.259 0.000 0.869 108 R HN 0.615 nan 8.270 nan 0.000 0.440 109 E N 0.757 121.066 120.200 0.181 0.000 2.204 109 E HA -0.190 4.139 4.350 -0.036 0.000 0.195 109 E C 1.539 178.146 176.600 0.012 0.000 0.990 109 E CA 0.934 57.421 56.400 0.144 0.000 0.821 109 E CB 0.085 29.883 29.700 0.163 0.000 0.750 109 E HN 0.440 nan 8.360 nan 0.000 0.477 110 E N 0.059 120.265 120.200 0.010 0.000 2.204 110 E HA -0.132 4.196 4.350 -0.036 0.000 0.194 110 E C 2.041 178.594 176.600 -0.079 0.000 0.989 110 E CA 1.358 57.757 56.400 -0.001 0.000 0.824 110 E CB 0.219 29.957 29.700 0.065 0.000 0.756 110 E HN 0.256 nan 8.360 nan 0.000 0.477 111 V N -1.515 118.271 119.914 -0.213 0.000 3.635 111 V HA 0.269 4.367 4.120 -0.036 0.000 0.266 111 V C 0.729 176.585 176.094 -0.396 0.000 1.316 111 V CA -0.234 61.853 62.300 -0.355 0.000 1.060 111 V CB -0.382 31.040 31.823 -0.668 0.000 0.820 111 V HN 0.134 nan 8.190 nan 0.000 0.447 112 I N -3.113 117.228 120.570 -0.381 0.000 3.191 112 I HA 0.718 4.866 4.170 -0.036 0.000 0.313 112 I C -1.687 174.221 176.117 -0.349 0.000 1.193 112 I CA -0.882 60.173 61.300 -0.408 0.000 0.968 112 I CB 2.115 39.772 38.000 -0.573 0.000 1.262 112 I HN -0.207 nan 8.210 nan 0.000 0.456 113 D N 1.731 121.925 120.400 -0.343 0.000 2.163 113 D HA 0.563 5.181 4.640 -0.036 0.000 0.248 113 D C -1.349 174.768 176.300 -0.305 0.000 1.035 113 D CA 0.201 54.072 54.000 -0.214 0.000 0.872 113 D CB 2.109 42.837 40.800 -0.121 0.000 1.183 113 D HN 0.273 nan 8.370 nan 0.000 0.445 114 F N 0.466 120.393 119.950 -0.039 0.000 2.532 114 F HA 0.237 4.755 4.527 -0.015 0.000 0.321 114 F C 1.142 176.941 175.800 -0.001 0.000 1.089 114 F CA -0.749 57.241 58.000 -0.016 0.000 0.926 114 F CB 1.594 40.579 39.000 -0.026 0.000 1.168 114 F HN 0.154 nan 8.300 nan 0.000 0.459 115 S N 1.028 116.873 115.700 0.242 0.000 2.640 115 S HA 0.655 5.103 4.470 -0.036 0.000 0.262 115 S C 0.081 174.759 174.600 0.130 0.000 1.232 115 S CA -0.720 57.572 58.200 0.153 0.000 0.988 115 S CB 0.407 63.702 63.200 0.158 0.000 1.034 115 S HN 0.809 nan 8.310 nan 0.000 0.569 116 K N 1.113 121.563 120.400 0.083 0.000 2.414 116 K HA 0.375 4.673 4.320 -0.036 0.000 0.272 116 K C -2.463 174.161 176.600 0.041 0.000 0.993 116 K CA -1.639 54.672 56.287 0.039 0.000 0.964 116 K CB -1.627 30.890 32.500 0.029 0.000 0.925 116 K HN 0.715 nan 8.250 nan 0.000 0.487 117 P HA 0.018 nan 4.420 nan 0.000 0.264 117 P C 0.123 177.416 177.300 -0.011 0.000 1.193 117 P CA 0.037 63.063 63.100 -0.123 0.000 0.763 117 P CB 0.096 31.663 31.700 -0.221 0.000 0.810 118 F N 1.418 121.411 119.950 0.072 0.000 2.743 118 F HA 0.407 4.920 4.527 -0.022 0.000 0.297 118 F C 0.713 176.578 175.800 0.109 0.000 1.131 118 F CA -0.215 57.852 58.000 0.112 0.000 1.426 118 F CB 0.004 39.113 39.000 0.180 0.000 1.116 118 F HN 0.134 nan 8.300 nan 0.000 0.583 119 M N 0.457 119.958 119.600 -0.166 0.000 2.322 119 M HA 0.429 4.887 4.480 -0.036 0.000 0.285 119 M C -1.397 174.696 176.300 -0.344 0.000 1.119 119 M CA -0.294 54.916 55.300 -0.150 0.000 0.953 119 M CB 1.947 34.521 32.600 -0.043 0.000 1.701 119 M HN -0.116 nan 8.290 nan 0.000 0.479 120 S N 5.014 120.553 115.700 -0.269 0.000 2.610 120 S HA 0.871 5.320 4.470 -0.036 0.000 0.273 120 S C -0.892 173.495 174.600 -0.355 0.000 1.274 120 S CA -0.706 57.314 58.200 -0.300 0.000 1.023 120 S CB 1.224 64.306 63.200 -0.197 0.000 0.962 120 S HN 0.600 nan 8.310 nan 0.000 0.523 121 L N -0.826 120.170 121.223 -0.379 0.000 2.999 121 L HA 0.980 5.298 4.340 -0.036 0.000 0.274 121 L C -0.663 176.017 176.870 -0.317 0.000 1.044 121 L CA -0.710 53.917 54.840 -0.355 0.000 0.943 121 L CB 1.037 42.798 42.059 -0.498 0.000 1.522 121 L HN 0.781 nan 8.230 nan 0.000 0.400 122 G N 0.331 108.966 108.800 -0.275 0.000 2.720 122 G HA2 0.594 4.532 3.960 -0.036 0.000 0.295 122 G HA3 0.594 4.532 3.960 -0.036 0.000 0.295 122 G C -1.157 173.568 174.900 -0.292 0.000 1.437 122 G CA -0.804 44.118 45.100 -0.297 0.000 0.886 122 G HN 0.687 nan 8.290 nan 0.000 0.509 123 I N 1.774 122.104 120.570 -0.401 0.000 2.710 123 I HA 0.266 4.414 4.170 -0.036 0.000 0.286 123 I C 0.997 176.968 176.117 -0.243 0.000 1.181 123 I CA 0.603 61.686 61.300 -0.363 0.000 1.430 123 I CB 0.919 38.567 38.000 -0.588 0.000 1.367 123 I HN 0.601 nan 8.210 nan 0.000 0.577 124 S N 6.355 121.960 115.700 -0.159 0.000 2.697 124 S HA 0.730 5.178 4.470 -0.036 0.000 0.289 124 S C -0.772 173.781 174.600 -0.077 0.000 1.149 124 S CA -0.975 57.166 58.200 -0.099 0.000 0.850 124 S CB 1.750 64.907 63.200 -0.073 0.000 1.151 124 S HN 0.386 nan 8.310 nan 0.000 0.491 125 I N 1.511 122.052 120.570 -0.048 0.000 2.354 125 I HA 0.438 4.586 4.170 -0.036 0.000 0.292 125 I C -0.287 175.819 176.117 -0.019 0.000 0.989 125 I CA -0.470 60.805 61.300 -0.042 0.000 1.188 125 I CB 1.722 39.700 38.000 -0.037 0.000 1.342 125 I HN 0.660 nan 8.210 nan 0.000 0.457 126 M N 8.574 128.171 119.600 -0.004 0.000 2.227 126 M HA 0.649 5.107 4.480 -0.036 0.000 0.335 126 M C -1.197 175.147 176.300 0.073 0.000 1.053 126 M CA -0.525 54.807 55.300 0.054 0.000 0.973 126 M CB 1.338 34.004 32.600 0.109 0.000 1.623 126 M HN 0.651 nan 8.290 nan 0.000 0.434 127 I N 0.822 121.432 120.570 0.066 0.000 3.002 127 I HA 0.602 4.750 4.170 -0.036 0.000 0.310 127 I C -0.788 175.375 176.117 0.076 0.000 1.087 127 I CA -1.112 60.229 61.300 0.067 0.000 1.017 127 I CB 1.905 39.928 38.000 0.038 0.000 1.226 127 I HN 0.704 nan 8.210 nan 0.000 0.443 139 S N -1.801 113.889 115.700 -0.018 0.000 2.636 139 S HA 0.912 5.360 4.470 -0.036 0.000 0.268 139 S C 1.087 175.684 174.600 -0.005 0.000 1.159 139 S CA 0.495 58.695 58.200 -0.001 0.000 0.815 139 S CB 0.499 nan 63.200 nan 0.000 1.130 139 S HN 2.043 nan 8.310 nan 0.000 0.471 140 A N 0.231 123.085 122.820 0.057 0.000 1.898 140 A HA 0.335 4.633 4.320 -0.036 0.000 0.216 140 A C 2.140 179.745 177.584 0.035 0.000 1.181 140 A CA 2.487 54.583 52.037 0.100 0.000 0.620 140 A CB -1.476 17.751 19.000 0.378 0.000 0.819 140 A HN 1.644 nan 8.150 nan 0.000 0.442 141 E N 0.455 120.671 120.200 0.027 0.000 2.118 141 E HA -0.274 4.054 4.350 -0.036 0.000 0.195 141 E C 1.575 178.151 176.600 -0.039 0.000 0.992 141 E CA 1.719 58.107 56.400 -0.021 0.000 0.804 141 E CB -0.893 nan 29.700 nan 0.000 0.741 141 E HN 0.669 nan 8.360 nan 0.000 0.458 142 D N 0.056 120.430 120.400 -0.044 0.000 2.117 142 D HA -0.043 4.575 4.640 -0.036 0.000 0.198 142 D C 2.102 178.346 176.300 -0.094 0.000 0.982 142 D CA 0.748 54.715 54.000 -0.055 0.000 0.828 142 D CB -0.223 40.550 40.800 -0.045 0.000 0.967 142 D HN 0.405 nan 8.370 nan 0.000 0.464 143 L N 1.042 122.170 121.223 -0.160 0.000 2.046 143 L HA -0.181 4.138 4.340 -0.036 0.000 0.208 143 L C 2.612 179.307 176.870 -0.292 0.000 1.077 143 L CA 1.328 55.977 54.840 -0.318 0.000 0.747 143 L CB -0.370 41.323 42.059 -0.609 0.000 0.896 143 L HN 0.101 nan 8.230 nan 0.000 0.432 144 S N 0.178 115.769 115.700 -0.181 0.000 2.348 144 S HA -0.228 4.220 4.470 -0.036 0.000 0.221 144 S C 2.118 176.708 174.600 -0.017 0.000 1.033 144 S CA 1.431 59.613 58.200 -0.030 0.000 1.010 144 S CB -0.610 62.612 63.200 0.036 0.000 0.891 144 S HN 0.345 nan 8.310 nan 0.000 0.442 145 K N 0.837 121.218 120.400 -0.031 0.000 2.611 145 K HA 0.466 4.764 4.320 -0.036 0.000 0.193 145 K C 1.068 177.650 176.600 -0.031 0.000 1.026 145 K CA 0.945 57.218 56.287 -0.024 0.000 1.063 145 K CB -1.568 nan 32.500 nan 0.000 0.839 145 K HN 1.003 nan 8.250 nan 0.000 0.505 146 Q N -2.371 117.403 119.800 -0.044 0.000 2.418 146 Q HA 0.754 5.072 4.340 -0.036 0.000 0.276 146 Q C 1.149 177.116 176.000 -0.054 0.000 1.081 146 Q CA 0.203 55.982 55.803 -0.040 0.000 0.864 146 Q CB 0.932 nan 28.738 nan 0.000 1.384 146 Q HN 0.800 nan 8.270 nan 0.000 0.467 147 T N -1.863 112.665 114.554 -0.043 0.000 3.191 147 T HA 0.217 4.545 4.350 -0.036 0.000 0.285 147 T C 1.168 175.855 174.700 -0.021 0.000 0.887 147 T CA 0.855 62.920 62.100 -0.059 0.000 0.881 147 T CB 0.335 nan 68.868 nan 0.000 1.217 147 T HN 0.569 nan 8.240 nan 0.000 0.591 148 E N 0.310 120.509 120.200 -0.001 0.000 2.230 148 E HA 0.223 4.551 4.350 -0.036 0.000 0.192 148 E C -0.095 176.530 176.600 0.041 0.000 0.987 148 E CA 0.273 56.685 56.400 0.020 0.000 0.841 148 E CB 0.513 30.223 29.700 0.016 0.000 0.783 148 E HN 0.588 nan 8.360 nan 0.000 0.481 149 I N 1.824 122.422 120.570 0.047 0.000 2.307 149 I HA 0.191 4.339 4.170 -0.036 0.000 0.289 149 I C 0.081 176.282 176.117 0.141 0.000 1.021 149 I CA -0.745 60.604 61.300 0.083 0.000 1.224 149 I CB 1.259 39.294 38.000 0.058 0.000 1.376 149 I HN -0.054 nan 8.210 nan 0.000 0.470 150 A N 7.266 130.185 122.820 0.164 0.000 2.386 150 A HA 0.546 4.845 4.320 -0.036 0.000 0.248 150 A C -0.830 176.859 177.584 0.175 0.000 1.082 150 A CA 0.173 52.330 52.037 0.201 0.000 0.789 150 A CB 0.244 19.395 19.000 0.251 0.000 1.025 150 A HN 0.720 nan 8.150 nan 0.000 0.490 151 Y N -1.751 118.586 120.300 0.062 0.000 2.552 151 Y HA 0.746 5.274 4.550 -0.036 0.000 0.337 151 Y C -0.059 175.771 175.900 -0.115 0.000 1.094 151 Y CA -0.504 57.464 58.100 -0.220 0.000 1.028 151 Y CB 0.787 39.148 38.460 -0.165 0.000 1.321 151 Y HN 1.146 nan 8.280 nan 0.000 0.456 152 G N 0.206 108.978 108.800 -0.047 0.000 2.606 152 G HA2 0.617 4.555 3.960 -0.036 0.000 0.300 152 G HA3 0.617 4.555 3.960 -0.036 0.000 0.300 152 G C -1.261 173.779 174.900 0.234 0.000 1.360 152 G CA -0.379 44.700 45.100 -0.035 0.000 0.783 152 G HN 1.158 nan 8.290 nan 0.000 0.484 153 T N -2.340 112.418 114.554 0.339 0.000 2.724 153 T HA 0.742 5.070 4.350 -0.036 0.000 0.274 153 T C 0.097 175.187 174.700 0.650 0.000 0.984 153 T CA -0.791 61.639 62.100 0.549 0.000 1.024 153 T CB 0.896 70.092 68.868 0.547 0.000 1.320 153 T HN 0.453 nan 8.240 nan 0.000 0.555 154 L N 1.903 123.456 121.223 0.551 0.000 2.452 154 L HA 0.245 4.563 4.340 -0.036 0.000 0.267 154 L C 1.519 178.601 176.870 0.353 0.000 1.188 154 L CA -0.495 54.591 54.840 0.410 0.000 0.821 154 L CB 0.520 42.762 42.059 0.304 0.000 1.102 154 L HN 0.905 nan 8.230 nan 0.000 0.470 155 D N -0.669 119.866 120.400 0.224 0.000 2.371 155 D HA -0.062 4.556 4.640 -0.036 0.000 0.221 155 D C 0.320 176.626 176.300 0.010 0.000 0.986 155 D CA 0.525 54.547 54.000 0.036 0.000 0.899 155 D CB 0.052 40.873 40.800 0.035 0.000 0.902 155 D HN 0.423 nan 8.370 nan 0.000 0.530 156 S N -2.488 113.263 115.700 0.084 0.000 2.565 156 S HA 0.670 5.119 4.470 -0.036 0.000 0.269 156 S C -0.137 174.520 174.600 0.094 0.000 1.153 156 S CA -0.260 57.982 58.200 0.070 0.000 0.835 156 S CB 2.010 65.249 63.200 0.065 0.000 1.122 156 S HN 0.882 nan 8.310 nan 0.000 0.462 157 G N 0.845 109.689 108.800 0.075 0.000 2.371 157 G HA2 0.267 4.205 3.960 -0.036 0.000 0.663 157 G HA3 0.267 4.205 3.960 -0.036 0.000 0.663 157 G C 0.518 175.446 174.900 0.046 0.000 1.311 157 G CA 0.474 45.610 45.100 0.060 0.000 0.985 157 G HN 2.021 nan 8.290 nan 0.000 0.566 158 S N -1.396 114.312 115.700 0.015 0.000 2.382 158 S HA -0.090 4.358 4.470 -0.036 0.000 0.228 158 S C 2.195 176.801 174.600 0.009 0.000 1.027 158 S CA 2.704 60.905 58.200 0.002 0.000 0.991 158 S CB -0.535 62.641 63.200 -0.039 0.000 0.823 158 S HN 1.098 nan 8.310 nan 0.000 0.469 159 T N 2.089 116.658 114.554 0.025 0.000 2.737 159 T HA -0.018 4.310 4.350 -0.036 0.000 0.265 159 T C 1.791 176.648 174.700 0.262 0.000 1.038 159 T CA 1.563 63.713 62.100 0.083 0.000 1.144 159 T CB -0.313 68.619 68.868 0.107 0.000 0.866 159 T HN 0.571 nan 8.240 nan 0.000 0.434 160 K N 0.768 121.309 120.400 0.235 0.000 2.057 160 K HA -0.125 4.173 4.320 -0.036 0.000 0.207 160 K C 2.205 178.783 176.600 -0.037 0.000 1.049 160 K CA 1.129 57.555 56.287 0.231 0.000 0.931 160 K CB 0.042 32.658 32.500 0.193 0.000 0.714 160 K HN 0.150 nan 8.250 nan 0.000 0.440 161 E N 0.211 120.391 120.200 -0.034 0.000 2.110 161 E HA -0.191 4.137 4.350 -0.036 0.000 0.193 161 E C 1.753 178.264 176.600 -0.148 0.000 0.988 161 E CA 0.896 57.228 56.400 -0.114 0.000 0.804 161 E CB -0.300 29.377 29.700 -0.039 0.000 0.745 161 E HN 0.368 nan 8.360 nan 0.000 0.458 162 F N 0.685 120.490 119.950 -0.243 0.000 2.095 162 F HA -0.227 4.249 4.527 -0.086 0.000 0.298 162 F C 2.005 177.556 175.800 -0.416 0.000 1.104 162 F CA 1.323 59.111 58.000 -0.353 0.000 1.232 162 F CB -0.376 38.331 39.000 -0.489 0.000 0.987 162 F HN -0.116 nan 8.300 nan 0.000 0.475 163 F N 0.644 120.424 119.950 -0.284 0.000 2.113 163 F HA -0.046 4.479 4.527 -0.005 0.000 0.297 163 F C 2.760 178.086 175.800 -0.791 0.000 1.103 163 F CA 1.789 59.558 58.000 -0.386 0.000 1.248 163 F CB -0.973 38.031 39.000 0.006 0.000 0.999 163 F HN -0.129 nan 8.300 nan 0.000 0.475 164 R N 0.647 120.490 120.500 -1.095 0.000 2.091 164 R HA -0.170 4.149 4.340 -0.036 0.000 0.238 164 R C 2.344 178.324 176.300 -0.534 0.000 1.136 164 R CA 1.878 57.178 56.100 -1.333 0.000 0.959 164 R CB -0.200 29.530 30.300 -0.951 0.000 0.856 164 R HN 0.223 nan 8.270 nan 0.000 0.437 165 R N 0.268 120.538 120.500 -0.384 0.000 2.334 165 R HA 0.136 4.455 4.340 -0.036 0.000 0.216 165 R C 0.731 176.898 176.300 -0.222 0.000 0.905 165 R CA 0.555 56.516 56.100 -0.231 0.000 1.064 165 R CB -0.322 nan 30.300 nan 0.000 1.046 165 R HN 0.185 nan 8.270 nan 0.000 0.508 166 S N 0.467 115.976 115.700 -0.318 0.000 2.531 166 S HA 0.412 4.860 4.470 -0.036 0.000 0.279 166 S C 1.381 175.922 174.600 -0.099 0.000 1.305 166 S CA 0.480 58.508 58.200 -0.286 0.000 1.058 166 S CB 1.072 63.994 63.200 -0.463 0.000 0.899 166 S HN 0.679 nan 8.310 nan 0.000 0.493 167 K N 4.438 124.797 120.400 -0.069 0.000 2.404 167 K HA 0.344 4.643 4.320 -0.036 0.000 0.194 167 K C 0.486 177.077 176.600 -0.016 0.000 1.023 167 K CA 0.246 56.519 56.287 -0.024 0.000 1.094 167 K CB -0.454 nan 32.500 nan 0.000 0.841 167 K HN 0.817 nan 8.250 nan 0.000 0.523 168 I N 1.373 121.934 120.570 -0.015 0.000 2.452 168 I HA 0.166 4.315 4.170 -0.036 0.000 0.287 168 I C 1.949 178.011 176.117 -0.092 0.000 1.079 168 I CA -0.420 60.844 61.300 -0.060 0.000 1.387 168 I CB 1.450 39.410 38.000 -0.066 0.000 1.404 168 I HN 0.333 nan 8.210 nan 0.000 0.522 169 A N 6.541 129.304 122.820 -0.096 0.000 1.894 169 A HA -0.213 4.085 4.320 -0.036 0.000 0.220 169 A C 2.149 179.688 177.584 -0.074 0.000 1.237 169 A CA 2.505 54.502 52.037 -0.066 0.000 0.660 169 A CB -0.913 18.047 19.000 -0.067 0.000 0.835 169 A HN 0.626 nan 8.150 nan 0.000 0.461 170 V N -1.260 118.520 119.914 -0.224 0.000 2.332 170 V HA -0.251 3.847 4.120 -0.036 0.000 0.248 170 V C 2.335 178.445 176.094 0.027 0.000 1.055 170 V CA 2.183 64.361 62.300 -0.202 0.000 1.038 170 V CB -1.097 30.471 31.823 -0.424 0.000 0.651 170 V HN 0.538 nan 8.190 nan 0.000 0.450 171 F N 0.254 120.314 119.950 0.183 0.000 2.293 171 F HA -0.021 4.476 4.527 -0.050 0.000 0.297 171 F C 2.338 178.345 175.800 0.346 0.000 1.089 171 F CA 0.758 58.950 58.000 0.320 0.000 1.377 171 F CB -0.972 38.066 39.000 0.063 0.000 1.051 171 F HN 0.247 nan 8.300 nan 0.000 0.511 172 D N 0.954 121.554 120.400 0.334 0.000 2.097 172 D HA -0.226 4.392 4.640 -0.036 0.000 0.195 172 D C 2.191 178.683 176.300 0.320 0.000 0.989 172 D CA 1.275 55.448 54.000 0.289 0.000 0.827 172 D CB 0.001 40.894 40.800 0.155 0.000 0.966 172 D HN 0.290 nan 8.370 nan 0.000 0.456 173 K N -0.226 120.323 120.400 0.248 0.000 2.057 173 K HA -0.120 4.178 4.320 -0.036 0.000 0.207 173 K C 2.499 179.285 176.600 0.310 0.000 1.049 173 K CA 0.982 57.401 56.287 0.222 0.000 0.931 173 K CB -0.023 32.565 32.500 0.147 0.000 0.714 173 K HN 0.143 nan 8.250 nan 0.000 0.440 174 M N -0.466 119.379 119.600 0.409 0.000 2.117 174 M HA -0.192 4.267 4.480 -0.036 0.000 0.262 174 M C 2.103 178.673 176.300 0.450 0.000 1.065 174 M CA 1.575 57.176 55.300 0.502 0.000 1.114 174 M CB -0.461 32.447 32.600 0.513 0.000 1.361 174 M HN 0.409 nan 8.290 nan 0.000 0.408 175 W N 1.152 122.606 121.300 0.257 0.000 2.379 175 W HA -0.186 4.460 4.660 -0.023 0.000 0.307 175 W C 1.794 178.400 176.519 0.145 0.000 1.200 175 W CA 1.662 59.125 57.345 0.197 0.000 1.297 175 W CB -0.254 29.362 29.460 0.260 0.000 1.140 175 W HN 0.152 nan 8.180 nan 0.000 0.507 176 T N 0.341 114.975 114.554 0.134 0.000 2.759 176 T HA -0.324 4.004 4.350 -0.036 0.000 0.269 176 T C 1.298 175.941 174.700 -0.095 0.000 1.042 176 T CA 2.081 64.164 62.100 -0.029 0.000 1.140 176 T CB -0.830 68.093 68.868 0.091 0.000 0.864 176 T HN 0.404 nan 8.240 nan 0.000 0.455 177 Y N 1.303 121.539 120.300 -0.106 0.000 2.184 177 Y HA -0.011 4.515 4.550 -0.039 0.000 0.290 177 Y C 2.252 177.963 175.900 -0.316 0.000 1.129 177 Y CA 1.180 59.173 58.100 -0.179 0.000 1.144 177 Y CB -0.421 37.950 38.460 -0.149 0.000 0.995 177 Y HN 0.103 nan 8.280 nan 0.000 0.513 178 M N 0.839 120.038 119.600 -0.669 0.000 2.086 178 M HA -0.188 4.271 4.480 -0.036 0.000 0.261 178 M C 2.375 178.275 176.300 -0.666 0.000 1.067 178 M CA 2.291 57.071 55.300 -0.867 0.000 1.116 178 M CB -0.455 31.841 32.600 -0.508 0.000 1.348 178 M HN 0.351 nan 8.290 nan 0.000 0.407 179 R N 0.406 120.511 120.500 -0.658 0.000 2.127 179 R HA -0.084 4.235 4.340 -0.036 0.000 0.238 179 R C 1.151 177.277 176.300 -0.290 0.000 1.134 179 R CA 1.812 57.603 56.100 -0.516 0.000 0.975 179 R CB -0.703 29.046 30.300 -0.919 0.000 0.865 179 R HN 0.360 nan 8.270 nan 0.000 0.447 180 S N -0.484 115.014 115.700 -0.336 0.000 2.651 180 S HA 0.528 4.976 4.470 -0.036 0.000 0.246 180 S C 0.145 174.583 174.600 -0.271 0.000 1.039 180 S CA -0.484 57.575 58.200 -0.234 0.000 1.013 180 S CB 1.094 64.192 63.200 -0.171 0.000 0.861 180 S HN 0.442 nan 8.310 nan 0.000 0.485 181 A N 1.197 123.770 122.820 -0.413 0.000 2.320 181 A HA 0.683 4.982 4.320 -0.036 0.000 0.287 181 A C 0.295 177.731 177.584 -0.247 0.000 1.181 181 A CA -0.082 51.693 52.037 -0.438 0.000 0.831 181 A CB 0.154 18.658 19.000 -0.828 0.000 1.102 181 A HN 0.685 nan 8.150 nan 0.000 0.513 182 E N 3.614 123.719 120.200 -0.159 0.000 2.165 182 E HA 0.634 4.962 4.350 -0.036 0.000 0.266 182 E C -2.031 174.526 176.600 -0.072 0.000 0.889 182 E CA -1.728 54.613 56.400 -0.098 0.000 0.756 182 E CB 0.286 nan 29.700 nan 0.000 1.131 182 E HN 0.828 nan 8.360 nan 0.000 0.411 183 P HA 0.321 nan 4.420 nan 0.000 0.275 183 P C 0.321 177.564 177.300 -0.094 0.000 1.266 183 P CA -0.461 62.600 63.100 -0.066 0.000 0.793 183 P CB 0.989 32.657 31.700 -0.053 0.000 1.074 184 S N -0.675 114.985 115.700 -0.066 0.000 2.558 184 S HA 0.023 4.471 4.470 -0.036 0.000 0.293 184 S C 1.148 175.671 174.600 -0.128 0.000 1.292 184 S CA -0.237 57.929 58.200 -0.055 0.000 1.063 184 S CB -0.212 63.026 63.200 0.063 0.000 0.831 184 S HN 0.339 nan 8.310 nan 0.000 0.499 185 V N 3.249 122.979 119.914 -0.307 0.000 3.621 185 V HA 0.434 4.532 4.120 -0.036 0.000 0.285 185 V C 0.189 176.133 176.094 -0.249 0.000 1.346 185 V CA -0.188 61.950 62.300 -0.270 0.000 1.104 185 V CB -1.085 30.470 31.823 -0.447 0.000 0.913 185 V HN 0.608 nan 8.190 nan 0.000 0.432 186 F N 1.538 121.526 119.950 0.064 0.000 2.370 186 F HA 0.722 5.225 4.527 -0.040 0.000 0.324 186 F C 0.360 176.194 175.800 0.056 0.000 1.116 186 F CA -0.569 57.494 58.000 0.105 0.000 1.123 186 F CB 1.502 40.551 39.000 0.083 0.000 1.238 186 F HN 0.040 nan 8.300 nan 0.000 0.536 187 V N -0.322 119.753 119.914 0.268 0.000 3.141 187 V HA 0.608 4.706 4.120 -0.036 0.000 0.312 187 V C 0.107 176.280 176.094 0.133 0.000 1.157 187 V CA -1.126 61.234 62.300 0.101 0.000 1.041 187 V CB 2.216 34.009 31.823 -0.051 0.000 1.071 187 V HN 0.754 nan 8.190 nan 0.000 0.441 188 R N 0.329 120.876 120.500 0.078 0.000 2.206 188 R HA 0.299 4.617 4.340 -0.036 0.000 0.198 188 R C 0.636 176.997 176.300 0.102 0.000 0.986 188 R CA 1.045 57.199 56.100 0.091 0.000 1.029 188 R CB 0.399 30.738 30.300 0.064 0.000 0.966 188 R HN 0.989 nan 8.270 nan 0.000 0.487 189 T N -4.452 110.152 114.554 0.084 0.000 2.838 189 T HA 0.248 4.576 4.350 -0.036 0.000 0.292 189 T C 0.867 175.631 174.700 0.107 0.000 1.113 189 T CA -0.789 61.376 62.100 0.108 0.000 1.008 189 T CB 1.924 70.845 68.868 0.088 0.000 1.259 189 T HN -0.223 nan 8.240 nan 0.000 0.520 190 T N 1.056 115.713 114.554 0.171 0.000 2.737 190 T HA 0.006 4.334 4.350 -0.036 0.000 0.265 190 T C 2.415 177.194 174.700 0.132 0.000 1.038 190 T CA 1.546 63.793 62.100 0.244 0.000 1.144 190 T CB -0.896 68.135 68.868 0.271 0.000 0.866 190 T HN 0.830 nan 8.240 nan 0.000 0.434 191 A N 1.371 124.253 122.820 0.102 0.000 1.948 191 A HA -0.201 4.097 4.320 -0.036 0.000 0.220 191 A C 2.216 179.800 177.584 -0.000 0.000 1.177 191 A CA 2.002 54.077 52.037 0.063 0.000 0.636 191 A CB -0.615 18.422 19.000 0.062 0.000 0.815 191 A HN 0.609 nan 8.150 nan 0.000 0.449 192 E N -0.813 119.367 120.200 -0.034 0.000 2.072 192 E HA -0.085 4.244 4.350 -0.036 0.000 0.190 192 E C 2.118 178.599 176.600 -0.199 0.000 0.982 192 E CA 0.837 57.184 56.400 -0.088 0.000 0.803 192 E CB -0.347 29.314 29.700 -0.065 0.000 0.755 192 E HN 0.540 nan 8.360 nan 0.000 0.453 193 G N 0.629 109.204 108.800 -0.375 0.000 2.421 193 G HA2 -0.225 3.713 3.960 -0.036 0.000 0.216 193 G HA3 -0.225 3.713 3.960 -0.036 0.000 0.216 193 G C 1.662 176.372 174.900 -0.317 0.000 1.171 193 G CA 0.874 45.494 45.100 -0.800 0.000 0.775 193 G HN 0.205 nan 8.290 nan 0.000 0.543 194 V N 1.723 121.583 119.914 -0.090 0.000 2.287 194 V HA -0.201 3.898 4.120 -0.036 0.000 0.248 194 V C 3.367 179.488 176.094 0.045 0.000 1.053 194 V CA 2.238 64.594 62.300 0.093 0.000 1.027 194 V CB -0.989 30.904 31.823 0.117 0.000 0.646 194 V HN 0.487 nan 8.190 nan 0.000 0.447 195 A N -0.188 122.628 122.820 -0.007 0.000 1.883 195 A HA -0.294 4.005 4.320 -0.036 0.000 0.217 195 A C 2.374 179.937 177.584 -0.035 0.000 1.186 195 A CA 2.248 54.275 52.037 -0.017 0.000 0.624 195 A CB -0.620 18.360 19.000 -0.033 0.000 0.822 195 A HN 0.502 nan 8.150 nan 0.000 0.444 196 R N -0.546 119.896 120.500 -0.097 0.000 2.091 196 R HA -0.116 4.202 4.340 -0.036 0.000 0.238 196 R C 1.946 178.242 176.300 -0.008 0.000 1.136 196 R CA 1.805 57.794 56.100 -0.186 0.000 0.959 196 R CB -0.464 29.531 30.300 -0.509 0.000 0.856 196 R HN 0.316 nan 8.270 nan 0.000 0.437 197 V N 0.860 120.874 119.914 0.166 0.000 2.237 197 V HA -0.262 3.836 4.120 -0.036 0.000 0.245 197 V C 2.352 178.526 176.094 0.132 0.000 1.046 197 V CA 2.144 64.596 62.300 0.253 0.000 1.007 197 V CB -0.518 31.459 31.823 0.255 0.000 0.638 197 V HN 0.404 nan 8.190 nan 0.000 0.445 198 R N 0.546 121.098 120.500 0.086 0.000 2.117 198 R HA -0.171 4.148 4.340 -0.036 0.000 0.243 198 R C 2.260 178.584 176.300 0.039 0.000 1.143 198 R CA 1.954 58.088 56.100 0.056 0.000 0.968 198 R CB -0.425 29.898 30.300 0.039 0.000 0.863 198 R HN 0.579 nan 8.270 nan 0.000 0.444 199 K N 0.188 120.603 120.400 0.024 0.000 2.374 199 K HA 0.151 4.449 4.320 -0.036 0.000 0.196 199 K C 1.370 177.979 176.600 0.015 0.000 1.023 199 K CA 0.480 56.773 56.287 0.010 0.000 1.103 199 K CB 0.390 nan 32.500 nan 0.000 0.848 199 K HN 0.038 nan 8.250 nan 0.000 0.528 200 S N 0.518 116.243 115.700 0.041 0.000 2.634 200 S HA 0.271 4.719 4.470 -0.036 0.000 0.221 200 S C 1.099 175.739 174.600 0.067 0.000 0.952 200 S CA 0.550 58.785 58.200 0.058 0.000 0.930 200 S CB -0.112 63.154 63.200 0.110 0.000 0.780 200 S HN 0.872 nan 8.310 nan 0.000 0.498 201 K N 0.809 121.242 120.400 0.054 0.000 3.177 201 K HA -0.158 4.140 4.320 -0.036 0.000 0.266 201 K C 1.134 177.767 176.600 0.055 0.000 0.937 201 K CA 1.329 57.645 56.287 0.047 0.000 0.702 201 K CB -2.912 nan 32.500 nan 0.000 1.365 201 K HN 1.432 nan 8.250 nan 0.000 0.466 202 G N -1.332 107.510 108.800 0.070 0.000 2.159 202 G HA2 -0.254 3.684 3.960 -0.036 0.000 0.256 202 G HA3 -0.254 3.684 3.960 -0.036 0.000 0.256 202 G C 0.802 175.750 174.900 0.080 0.000 0.977 202 G CA 0.655 45.796 45.100 0.068 0.000 0.652 202 G HN 0.913 nan 8.290 nan 0.000 0.531 203 K N -0.870 119.593 120.400 0.105 0.000 2.372 203 K HA 0.325 4.623 4.320 -0.036 0.000 0.200 203 K C -0.229 176.496 176.600 0.209 0.000 1.022 203 K CA -0.287 56.073 56.287 0.122 0.000 1.125 203 K CB 0.534 33.092 32.500 0.096 0.000 0.855 203 K HN 0.563 nan 8.250 nan 0.000 0.524 204 Y N 0.451 120.792 120.300 0.067 0.000 2.361 204 Y HA 0.489 5.018 4.550 -0.034 0.000 0.328 204 Y C -1.509 174.463 175.900 0.120 0.000 1.044 204 Y CA -1.294 56.860 58.100 0.091 0.000 1.085 204 Y CB 1.546 40.042 38.460 0.060 0.000 1.194 204 Y HN -0.006 nan 8.280 nan 0.000 0.438 205 A N 5.509 128.114 122.820 -0.357 0.000 2.304 205 A HA 0.537 4.835 4.320 -0.036 0.000 0.323 205 A C -2.232 175.110 177.584 -0.404 0.000 1.195 205 A CA -0.524 51.378 52.037 -0.225 0.000 0.826 205 A CB 0.396 19.330 19.000 -0.110 0.000 1.184 205 A HN 0.664 nan 8.150 nan 0.000 0.496 206 Y N 3.223 123.377 120.300 -0.243 0.000 2.335 206 Y HA 0.556 5.088 4.550 -0.030 0.000 0.339 206 Y C -0.850 175.053 175.900 0.006 0.000 0.987 206 Y CA -1.336 56.708 58.100 -0.092 0.000 1.140 206 Y CB 0.895 39.442 38.460 0.145 0.000 1.173 206 Y HN 0.541 nan 8.280 nan 0.000 0.486 207 L N 8.627 129.794 121.223 -0.092 0.000 2.260 207 L HA 0.483 4.801 4.340 -0.036 0.000 0.289 207 L C -0.390 176.223 176.870 -0.429 0.000 1.057 207 L CA -0.258 54.493 54.840 -0.147 0.000 0.811 207 L CB 0.309 42.438 42.059 0.116 0.000 1.184 207 L HN 0.708 nan 8.230 nan 0.000 0.429 208 L N -0.081 120.872 121.223 -0.449 0.000 2.510 208 L HA 0.621 4.940 4.340 -0.036 0.000 0.252 208 L C -0.874 175.876 176.870 -0.200 0.000 1.091 208 L CA -1.141 53.452 54.840 -0.411 0.000 0.888 208 L CB 1.744 43.395 42.059 -0.681 0.000 1.507 208 L HN 0.302 nan 8.230 nan 0.000 0.407 209 E N 0.732 120.863 120.200 -0.115 0.000 2.376 209 E HA 0.077 4.406 4.350 -0.036 0.000 0.266 209 E C 0.861 177.451 176.600 -0.017 0.000 1.009 209 E CA 0.443 56.794 56.400 -0.082 0.000 0.902 209 E CB 1.316 31.000 29.700 -0.027 0.000 0.972 209 E HN 0.745 nan 8.360 nan 0.000 0.439 210 S N 1.966 117.635 115.700 -0.051 0.000 2.402 210 S HA -0.263 4.185 4.470 -0.036 0.000 0.233 210 S C 1.882 176.554 174.600 0.121 0.000 1.030 210 S CA 1.871 60.074 58.200 0.006 0.000 1.003 210 S CB -0.772 62.400 63.200 -0.047 0.000 0.813 210 S HN 0.698 nan 8.310 nan 0.000 0.477 211 T N 0.719 115.367 114.554 0.156 0.000 2.674 211 T HA -0.058 4.271 4.350 -0.036 0.000 0.265 211 T C 1.742 176.789 174.700 0.578 0.000 1.039 211 T CA 1.616 63.949 62.100 0.388 0.000 1.150 211 T CB -0.596 68.552 68.868 0.467 0.000 0.864 211 T HN 0.309 nan 8.240 nan 0.000 0.427 212 M N 1.837 121.683 119.600 0.409 0.000 2.175 212 M HA 0.102 4.560 4.480 -0.036 0.000 0.264 212 M C 2.280 178.757 176.300 0.295 0.000 1.063 212 M CA 0.886 56.399 55.300 0.355 0.000 1.119 212 M CB -0.923 31.847 32.600 0.284 0.000 1.377 212 M HN 0.185 nan 8.290 nan 0.000 0.415 213 N N 0.560 119.386 118.700 0.211 0.000 2.069 213 N HA -0.174 4.545 4.740 -0.036 0.000 0.191 213 N C 1.513 177.141 175.510 0.197 0.000 1.031 213 N CA 1.594 54.737 53.050 0.155 0.000 0.852 213 N CB -0.042 38.495 38.487 0.083 0.000 1.018 213 N HN 0.478 nan 8.380 nan 0.000 0.423 214 E N -1.163 119.208 120.200 0.286 0.000 2.077 214 E HA -0.216 4.112 4.350 -0.036 0.000 0.193 214 E C 1.738 178.547 176.600 0.349 0.000 0.989 214 E CA 1.020 57.639 56.400 0.365 0.000 0.800 214 E CB -0.279 29.708 29.700 0.479 0.000 0.746 214 E HN 0.483 nan 8.360 nan 0.000 0.452 215 Y N 1.487 121.874 120.300 0.146 0.000 2.145 215 Y HA -0.207 4.320 4.550 -0.037 0.000 0.286 215 Y C 1.950 177.767 175.900 -0.139 0.000 1.145 215 Y CA 1.263 59.168 58.100 -0.326 0.000 1.148 215 Y CB -0.101 37.909 38.460 -0.749 0.000 0.981 215 Y HN -0.048 nan 8.280 nan 0.000 0.507 216 I N 1.011 121.456 120.570 -0.208 0.000 2.361 216 I HA -0.253 3.895 4.170 -0.036 0.000 0.251 216 I C 2.371 178.408 176.117 -0.134 0.000 1.133 216 I CA 1.676 62.840 61.300 -0.226 0.000 1.413 216 I CB -1.393 36.614 38.000 0.011 0.000 1.073 216 I HN 0.450 nan 8.210 nan 0.000 0.424 217 E N 0.707 120.890 120.200 -0.029 0.000 2.204 217 E HA -0.212 4.116 4.350 -0.036 0.000 0.195 217 E C 1.327 177.927 176.600 -0.000 0.000 0.990 217 E CA 0.877 57.291 56.400 0.022 0.000 0.821 217 E CB 0.257 30.014 29.700 0.094 0.000 0.750 217 E HN 0.414 nan 8.360 nan 0.000 0.477 218 Q N 0.352 120.119 119.800 -0.055 0.000 2.222 218 Q HA 0.147 4.465 4.340 -0.036 0.000 0.206 218 Q C -0.256 175.660 176.000 -0.139 0.000 0.877 218 Q CA 0.171 55.947 55.803 -0.045 0.000 0.958 218 Q CB 0.658 29.404 28.738 0.013 0.000 1.075 218 Q HN 0.096 nan 8.270 nan 0.000 0.483 219 R N 0.830 121.213 120.500 -0.195 0.000 2.514 219 R HA 0.375 4.693 4.340 -0.036 0.000 0.301 219 R C -0.043 176.201 176.300 -0.093 0.000 0.962 219 R CA -0.636 55.347 56.100 -0.194 0.000 0.882 219 R CB 1.696 31.806 30.300 -0.316 0.000 1.143 219 R HN -0.020 nan 8.270 nan 0.000 0.452 220 K N 2.933 123.296 120.400 -0.061 0.000 2.469 220 K HA 0.018 4.317 4.320 -0.036 0.000 0.274 220 K C -1.351 175.234 176.600 -0.025 0.000 0.983 220 K CA -0.788 55.482 56.287 -0.029 0.000 0.974 220 K CB 0.470 32.960 32.500 -0.017 0.000 0.913 220 K HN 0.331 nan 8.250 nan 0.000 0.493 221 P HA 0.066 nan 4.420 nan 0.000 0.258 221 P C -0.711 176.589 177.300 0.000 0.000 1.403 221 P CA -0.007 63.091 63.100 -0.002 0.000 0.826 221 P CB -0.460 31.243 31.700 0.004 0.000 1.414 222 c N 1.063 119.659 118.600 -0.006 0.000 4.167 222 c HA -0.120 4.428 4.570 -0.036 0.000 0.302 222 c C 0.985 175.083 174.090 0.014 0.000 1.384 222 c CA 0.984 57.314 56.329 0.002 0.000 2.041 222 c CB -3.112 39.402 42.510 0.006 0.000 1.303 222 c HN 0.525 nan 8.230 nan 0.000 0.718 223 D N -0.689 119.721 120.400 0.017 0.000 2.479 223 D HA 0.198 4.817 4.640 -0.036 0.000 0.218 223 D C 0.487 176.810 176.300 0.038 0.000 1.177 223 D CA 0.635 54.651 54.000 0.027 0.000 0.830 223 D CB 0.012 40.828 40.800 0.026 0.000 1.014 223 D HN 0.691 nan 8.370 nan 0.000 0.503 224 T N -2.425 112.153 114.554 0.041 0.000 2.932 224 T HA 0.698 5.027 4.350 -0.036 0.000 0.289 224 T C -0.231 174.502 174.700 0.055 0.000 1.039 224 T CA -0.940 61.194 62.100 0.058 0.000 1.024 224 T CB 2.435 71.346 68.868 0.073 0.000 1.090 224 T HN 0.133 nan 8.240 nan 0.000 0.496 225 M N 1.493 121.129 119.600 0.061 0.000 2.465 225 M HA 0.478 4.936 4.480 -0.036 0.000 0.284 225 M C -1.696 174.636 176.300 0.053 0.000 1.212 225 M CA -0.759 54.574 55.300 0.055 0.000 0.910 225 M CB 2.371 34.997 32.600 0.043 0.000 1.725 225 M HN 0.869 nan 8.290 nan 0.000 0.477 226 K N 3.749 124.180 120.400 0.052 0.000 2.201 226 K HA 0.626 4.924 4.320 -0.036 0.000 0.278 226 K C -1.376 175.239 176.600 0.025 0.000 1.027 226 K CA -0.580 55.730 56.287 0.039 0.000 0.909 226 K CB 1.022 33.550 32.500 0.047 0.000 1.062 226 K HN 0.575 nan 8.250 nan 0.000 0.465 227 V N 0.723 120.644 119.914 0.012 0.000 2.604 227 V HA 0.846 4.945 4.120 -0.036 0.000 0.305 227 V C 0.216 176.308 176.094 -0.002 0.000 1.043 227 V CA -0.021 62.282 62.300 0.005 0.000 0.888 227 V CB 0.581 32.404 31.823 0.001 0.000 0.995 227 V HN 1.097 nan 8.190 nan 0.000 0.429 228 G N 2.511 111.310 108.800 -0.002 0.000 2.828 228 G HA2 0.315 4.253 3.960 -0.036 0.000 0.463 228 G HA3 0.315 4.253 3.960 -0.036 0.000 0.463 228 G C 0.205 175.102 174.900 -0.005 0.000 1.394 228 G CA -0.120 44.979 45.100 -0.002 0.000 0.862 228 G HN 1.978 nan 8.290 nan 0.000 0.540 229 G N -0.399 108.399 108.800 -0.003 0.000 2.580 229 G HA2 0.509 4.448 3.960 -0.036 0.000 0.278 229 G HA3 0.509 4.448 3.960 -0.036 0.000 0.278 229 G C 0.167 175.053 174.900 -0.022 0.000 1.212 229 G CA -0.096 44.996 45.100 -0.012 0.000 0.939 229 G HN 0.843 nan 8.290 nan 0.000 0.513 230 N N -0.852 117.819 118.700 -0.049 0.000 2.503 230 N HA 0.151 4.869 4.740 -0.036 0.000 0.267 230 N C 1.160 176.618 175.510 -0.087 0.000 1.214 230 N CA -0.665 52.329 53.050 -0.093 0.000 0.959 230 N CB 1.522 39.928 38.487 -0.134 0.000 1.142 230 N HN 0.134 nan 8.380 nan 0.000 0.455 231 L N 0.291 121.414 121.223 -0.168 0.000 2.240 231 L HA 0.031 4.349 4.340 -0.036 0.000 0.211 231 L C 0.802 177.518 176.870 -0.257 0.000 1.106 231 L CA 1.298 56.031 54.840 -0.177 0.000 0.793 231 L CB -0.672 41.117 42.059 -0.451 0.000 0.927 231 L HN 0.682 nan 8.230 nan 0.000 0.446 232 D N -3.693 116.473 120.400 -0.391 0.000 2.812 232 D HA 0.420 5.039 4.640 -0.036 0.000 0.318 232 D C -0.801 175.337 176.300 -0.270 0.000 1.234 232 D CA -0.696 53.102 54.000 -0.336 0.000 0.989 232 D CB 1.483 41.933 40.800 -0.583 0.000 1.442 232 D HN -0.255 nan 8.370 nan 0.000 0.537 233 S N -1.114 114.448 115.700 -0.230 0.000 2.614 233 S HA 0.642 5.090 4.470 -0.036 0.000 0.275 233 S C -1.094 173.374 174.600 -0.221 0.000 1.161 233 S CA -0.651 57.424 58.200 -0.208 0.000 0.969 233 S CB 0.406 63.519 63.200 -0.144 0.000 1.059 233 S HN 0.744 nan 8.310 nan 0.000 0.482 234 K N 2.410 122.650 120.400 -0.268 0.000 2.303 234 K HA 0.797 5.096 4.320 -0.036 0.000 0.258 234 K C -0.244 176.140 176.600 -0.360 0.000 0.846 234 K CA -1.022 55.090 56.287 -0.292 0.000 0.686 234 K CB 0.498 32.812 32.500 -0.310 0.000 1.425 234 K HN 0.754 nan 8.250 nan 0.000 0.345 235 G N -0.625 107.919 108.800 -0.427 0.000 2.645 235 G HA2 0.550 4.489 3.960 -0.036 0.000 0.292 235 G HA3 0.550 4.489 3.960 -0.036 0.000 0.292 235 G C -2.124 172.420 174.900 -0.593 0.000 1.415 235 G CA -0.651 44.132 45.100 -0.529 0.000 0.785 235 G HN 0.278 nan 8.290 nan 0.000 0.483 236 Y N -0.282 119.652 120.300 -0.609 0.000 2.342 236 Y HA 0.697 5.233 4.550 -0.023 0.000 0.334 236 Y C 0.854 176.232 175.900 -0.870 0.000 1.067 236 Y CA -0.725 56.923 58.100 -0.753 0.000 1.128 236 Y CB 2.075 39.930 38.460 -1.007 0.000 1.200 236 Y HN 0.742 nan 8.280 nan 0.000 0.464 237 G N 2.613 111.307 108.800 -0.176 0.000 2.533 237 G HA2 0.586 4.524 3.960 -0.036 0.000 0.304 237 G HA3 0.586 4.524 3.960 -0.036 0.000 0.304 237 G C -1.319 173.912 174.900 0.552 0.000 1.263 237 G CA -0.849 44.358 45.100 0.179 0.000 0.964 237 G HN 0.388 nan 8.290 nan 0.000 0.479 238 I N 1.258 122.141 120.570 0.521 0.000 2.496 238 I HA 0.413 4.561 4.170 -0.036 0.000 0.285 238 I C 0.744 176.974 176.117 0.188 0.000 1.080 238 I CA -0.445 61.057 61.300 0.336 0.000 1.404 238 I CB 0.800 38.929 38.000 0.215 0.000 1.403 238 I HN 0.500 nan 8.210 nan 0.000 0.539 239 A N 5.789 128.627 122.820 0.031 0.000 2.330 239 A HA 0.834 5.132 4.320 -0.036 0.000 0.327 239 A C 0.065 177.526 177.584 -0.206 0.000 1.155 239 A CA -0.380 51.513 52.037 -0.239 0.000 0.803 239 A CB 1.187 19.883 19.000 -0.507 0.000 1.208 239 A HN 0.780 nan 8.150 nan 0.000 0.477 240 T N -0.290 114.120 114.554 -0.241 0.000 2.901 240 T HA 0.764 5.093 4.350 -0.036 0.000 0.293 240 T C -3.213 171.350 174.700 -0.228 0.000 1.084 240 T CA -2.164 59.820 62.100 -0.192 0.000 1.008 240 T CB 1.526 70.315 68.868 -0.131 0.000 1.170 240 T HN 0.280 nan 8.240 nan 0.000 0.509 241 P HA 0.231 nan 4.420 nan 0.000 0.271 241 P C -0.301 176.899 177.300 -0.167 0.000 1.216 241 P CA -0.562 62.419 63.100 -0.199 0.000 0.776 241 P CB 0.394 31.998 31.700 -0.160 0.000 0.881 242 K N 2.220 122.516 120.400 -0.174 0.000 2.511 242 K HA 0.070 4.368 4.320 -0.036 0.000 0.280 242 K C 1.515 178.058 176.600 -0.095 0.000 1.008 242 K CA 1.429 57.638 56.287 -0.130 0.000 1.050 242 K CB -0.699 31.727 32.500 -0.124 0.000 0.889 242 K HN 0.886 nan 8.250 nan 0.000 0.484 243 G N 1.634 110.390 108.800 -0.073 0.000 2.184 243 G HA2 -0.310 3.629 3.960 -0.036 0.000 0.264 243 G HA3 -0.310 3.629 3.960 -0.036 0.000 0.264 243 G C 0.305 175.172 174.900 -0.055 0.000 0.975 243 G CA 0.724 45.791 45.100 -0.055 0.000 0.642 243 G HN 0.686 nan 8.290 nan 0.000 0.536 244 S N -0.185 115.473 115.700 -0.070 0.000 2.568 244 S HA 0.609 5.057 4.470 -0.036 0.000 0.282 244 S C 1.889 176.459 174.600 -0.049 0.000 1.338 244 S CA 0.881 59.040 58.200 -0.069 0.000 1.045 244 S CB 1.051 64.197 63.200 -0.090 0.000 0.873 244 S HN 1.562 nan 8.310 nan 0.000 0.516 245 S N 3.328 119.002 115.700 -0.043 0.000 2.461 245 S HA 0.077 4.526 4.470 -0.036 0.000 0.228 245 S C 1.552 176.143 174.600 -0.016 0.000 1.005 245 S CA 0.573 58.758 58.200 -0.025 0.000 0.942 245 S CB -0.374 nan 63.200 nan 0.000 0.776 245 S HN 0.633 nan 8.310 nan 0.000 0.514 246 L N 1.649 122.851 121.223 -0.036 0.000 2.313 246 L HA 0.154 4.472 4.340 -0.036 0.000 0.214 246 L C 2.490 179.363 176.870 0.005 0.000 1.119 246 L CA 0.951 55.778 54.840 -0.023 0.000 0.809 246 L CB -1.132 40.868 42.059 -0.098 0.000 0.933 246 L HN 0.375 nan 8.230 nan 0.000 0.449 247 G N -0.037 108.754 108.800 -0.016 0.000 2.586 247 G HA2 -0.466 3.472 3.960 -0.036 0.000 0.218 247 G HA3 -0.466 3.472 3.960 -0.036 0.000 0.218 247 G C 1.482 176.393 174.900 0.019 0.000 1.216 247 G CA 1.251 46.347 45.100 -0.007 0.000 0.786 247 G HN 0.489 nan 8.290 nan 0.000 0.583 248 N N 1.226 119.938 118.700 0.020 0.000 2.037 248 N HA -0.094 4.624 4.740 -0.036 0.000 0.196 248 N C 2.380 177.918 175.510 0.048 0.000 1.034 248 N CA 2.574 55.643 53.050 0.031 0.000 0.861 248 N CB -0.551 37.953 38.487 0.028 0.000 1.039 248 N HN 0.332 nan 8.380 nan 0.000 0.427 249 A N 0.155 123.016 122.820 0.068 0.000 1.908 249 A HA -0.120 4.178 4.320 -0.036 0.000 0.218 249 A C 2.513 180.155 177.584 0.097 0.000 1.181 249 A CA 2.301 54.402 52.037 0.107 0.000 0.627 249 A CB -1.297 17.789 19.000 0.142 0.000 0.818 249 A HN 0.453 nan 8.150 nan 0.000 0.445 250 V N -1.160 118.809 119.914 0.092 0.000 2.515 250 V HA -0.189 3.909 4.120 -0.036 0.000 0.250 250 V C 1.982 178.095 176.094 0.031 0.000 1.058 250 V CA 2.592 64.937 62.300 0.075 0.000 1.064 250 V CB -1.277 30.601 31.823 0.093 0.000 0.675 250 V HN 0.562 nan 8.190 nan 0.000 0.461 251 N N 0.872 119.593 118.700 0.035 0.000 2.142 251 N HA -0.043 4.675 4.740 -0.036 0.000 0.186 251 N C 1.676 177.183 175.510 -0.004 0.000 1.023 251 N CA 1.965 55.033 53.050 0.031 0.000 0.852 251 N CB -0.454 38.054 38.487 0.036 0.000 0.998 251 N HN 0.570 nan 8.380 nan 0.000 0.424 252 L N -0.342 120.872 121.223 -0.014 0.000 2.141 252 L HA -0.018 4.300 4.340 -0.036 0.000 0.209 252 L C 2.385 179.138 176.870 -0.195 0.000 1.094 252 L CA 1.065 55.880 54.840 -0.042 0.000 0.763 252 L CB -0.655 41.420 42.059 0.027 0.000 0.908 252 L HN 0.234 nan 8.230 nan 0.000 0.437 253 A N -0.123 122.505 122.820 -0.321 0.000 1.898 253 A HA -0.116 4.182 4.320 -0.036 0.000 0.216 253 A C 2.352 179.759 177.584 -0.296 0.000 1.181 253 A CA 1.456 53.105 52.037 -0.647 0.000 0.620 253 A CB -0.696 18.027 19.000 -0.461 0.000 0.819 253 A HN 0.170 nan 8.150 nan 0.000 0.442 254 V N 0.317 120.157 119.914 -0.123 0.000 2.343 254 V HA -0.264 3.835 4.120 -0.036 0.000 0.247 254 V C 2.575 178.660 176.094 -0.015 0.000 1.051 254 V CA 1.973 64.261 62.300 -0.019 0.000 1.036 254 V CB -0.780 31.086 31.823 0.072 0.000 0.654 254 V HN 0.572 nan 8.190 nan 0.000 0.451 255 L N -0.321 120.883 121.223 -0.031 0.000 2.046 255 L HA -0.213 4.105 4.340 -0.036 0.000 0.208 255 L C 2.612 179.466 176.870 -0.028 0.000 1.077 255 L CA 1.887 56.717 54.840 -0.017 0.000 0.747 255 L CB -0.677 41.374 42.059 -0.013 0.000 0.896 255 L HN 0.296 nan 8.230 nan 0.000 0.432 256 K N 0.653 121.010 120.400 -0.072 0.000 2.057 256 K HA -0.145 4.153 4.320 -0.036 0.000 0.206 256 K C 2.150 178.734 176.600 -0.028 0.000 1.050 256 K CA 1.176 57.435 56.287 -0.047 0.000 0.935 256 K CB -0.029 32.428 32.500 -0.071 0.000 0.715 256 K HN 0.257 nan 8.250 nan 0.000 0.439 257 L N 0.804 121.996 121.223 -0.051 0.000 2.093 257 L HA -0.182 4.136 4.340 -0.036 0.000 0.208 257 L C 2.312 179.189 176.870 0.012 0.000 1.085 257 L CA 1.238 56.067 54.840 -0.019 0.000 0.755 257 L CB -0.618 41.420 42.059 -0.035 0.000 0.904 257 L HN 0.300 nan 8.230 nan 0.000 0.435 258 N N 0.402 119.114 118.700 0.021 0.000 2.106 258 N HA -0.243 4.475 4.740 -0.036 0.000 0.188 258 N C 1.838 177.363 175.510 0.026 0.000 1.029 258 N CA 1.385 54.458 53.050 0.039 0.000 0.848 258 N CB 0.016 38.529 38.487 0.043 0.000 1.007 258 N HN 0.253 nan 8.380 nan 0.000 0.423 259 E N -0.144 120.066 120.200 0.016 0.000 2.110 259 E HA -0.190 4.138 4.350 -0.036 0.000 0.193 259 E C 1.477 178.086 176.600 0.016 0.000 0.988 259 E CA 0.976 57.384 56.400 0.014 0.000 0.804 259 E CB -0.017 29.689 29.700 0.011 0.000 0.745 259 E HN 0.565 nan 8.360 nan 0.000 0.458 260 Q N -1.157 118.654 119.800 0.018 0.000 2.488 260 Q HA 0.016 4.334 4.340 -0.036 0.000 0.211 260 Q C 1.158 177.171 176.000 0.021 0.000 0.967 260 Q CA 0.511 56.325 55.803 0.019 0.000 0.926 260 Q CB 0.483 29.233 28.738 0.020 0.000 0.992 260 Q HN 0.495 nan 8.270 nan 0.000 0.506 261 G N 0.976 109.791 108.800 0.026 0.000 2.179 261 G HA2 -0.329 3.609 3.960 -0.036 0.000 0.260 261 G HA3 -0.329 3.609 3.960 -0.036 0.000 0.260 261 G C 0.573 175.497 174.900 0.041 0.000 0.977 261 G CA 0.449 45.569 45.100 0.032 0.000 0.641 261 G HN 0.414 nan 8.290 nan 0.000 0.533 262 L N 0.176 121.420 121.223 0.035 0.000 2.046 262 L HA 0.140 4.458 4.340 -0.036 0.000 0.208 262 L C 2.833 179.734 176.870 0.051 0.000 1.077 262 L CA 2.063 56.922 54.840 0.032 0.000 0.747 262 L CB -0.198 41.869 42.059 0.012 0.000 0.896 262 L HN 0.412 nan 8.230 nan 0.000 0.432 263 L N -0.876 120.391 121.223 0.073 0.000 2.141 263 L HA -0.186 4.132 4.340 -0.036 0.000 0.209 263 L C 2.143 179.123 176.870 0.184 0.000 1.094 263 L CA 1.004 55.931 54.840 0.145 0.000 0.763 263 L CB -0.837 41.333 42.059 0.185 0.000 0.908 263 L HN 0.333 nan 8.230 nan 0.000 0.437 264 D N 0.371 120.843 120.400 0.120 0.000 2.117 264 D HA -0.177 4.441 4.640 -0.036 0.000 0.198 264 D C 2.120 178.498 176.300 0.130 0.000 0.982 264 D CA 1.158 55.222 54.000 0.107 0.000 0.828 264 D CB 0.161 41.001 40.800 0.067 0.000 0.967 264 D HN 0.129 nan 8.370 nan 0.000 0.464 265 K N 0.649 121.113 120.400 0.108 0.000 2.057 265 K HA -0.123 4.175 4.320 -0.036 0.000 0.207 265 K C 2.047 178.733 176.600 0.143 0.000 1.049 265 K CA 0.465 56.815 56.287 0.103 0.000 0.931 265 K CB -0.329 32.209 32.500 0.064 0.000 0.714 265 K HN -0.033 nan 8.250 nan 0.000 0.440 266 L N 1.290 122.611 121.223 0.163 0.000 2.046 266 L HA -0.115 4.203 4.340 -0.036 0.000 0.208 266 L C 2.081 179.264 176.870 0.522 0.000 1.077 266 L CA 1.839 56.819 54.840 0.234 0.000 0.747 266 L CB -0.466 41.608 42.059 0.025 0.000 0.896 266 L HN 0.142 nan 8.230 nan 0.000 0.432 267 K N -0.937 119.763 120.400 0.501 0.000 2.057 267 K HA -0.159 4.139 4.320 -0.036 0.000 0.206 267 K C 1.850 178.655 176.600 0.341 0.000 1.050 267 K CA 1.332 57.832 56.287 0.355 0.000 0.935 267 K CB -0.038 32.392 32.500 -0.115 0.000 0.715 267 K HN 0.354 nan 8.250 nan 0.000 0.439 268 N N 1.512 120.391 118.700 0.297 0.000 2.166 268 N HA -0.192 4.526 4.740 -0.036 0.000 0.186 268 N C 1.541 177.225 175.510 0.291 0.000 1.019 268 N CA 1.110 54.382 53.050 0.370 0.000 0.856 268 N CB -0.167 38.495 38.487 0.291 0.000 0.993 268 N HN 0.309 nan 8.380 nan 0.000 0.426 269 K N -0.015 120.498 120.400 0.189 0.000 2.009 269 K HA -0.148 4.150 4.320 -0.036 0.000 0.210 269 K C 1.670 178.234 176.600 -0.061 0.000 1.049 269 K CA 1.380 57.651 56.287 -0.027 0.000 0.929 269 K CB -0.274 32.098 32.500 -0.212 0.000 0.714 269 K HN 0.185 nan 8.250 nan 0.000 0.440 270 W N -0.611 120.858 121.300 0.281 0.000 2.584 270 W HA -0.003 4.635 4.660 -0.037 0.000 0.264 270 W C 2.030 178.623 176.519 0.123 0.000 1.264 270 W CA -0.256 57.218 57.345 0.215 0.000 1.306 270 W CB -0.021 29.595 29.460 0.261 0.000 1.110 270 W HN 0.235 nan 8.180 nan 0.000 0.606 271 W N -2.101 119.209 121.300 0.015 0.000 2.644 271 W HA -0.051 4.588 4.660 -0.035 0.000 0.279 271 W C 1.505 177.756 176.519 -0.447 0.000 1.164 271 W CA 0.887 58.040 57.345 -0.320 0.000 1.457 271 W CB -0.588 28.334 29.460 -0.897 0.000 1.087 271 W HN -0.069 nan 8.180 nan 0.000 0.573 272 Y N -0.120 120.397 120.300 0.361 0.000 2.506 272 Y HA 0.034 4.560 4.550 -0.039 0.000 0.287 272 Y C 2.022 177.986 175.900 0.107 0.000 1.147 272 Y CA 0.213 58.430 58.100 0.195 0.000 1.241 272 Y CB -1.142 37.418 38.460 0.167 0.000 1.279 272 Y HN -0.263 nan 8.280 nan 0.000 0.527 273 D N 0.854 121.375 120.400 0.202 0.000 2.144 273 D HA -0.116 4.502 4.640 -0.036 0.000 0.199 273 D C 1.155 177.473 176.300 0.030 0.000 0.984 273 D CA 1.432 55.481 54.000 0.083 0.000 0.834 273 D CB -0.167 40.640 40.800 0.012 0.000 0.955 273 D HN 0.311 nan 8.370 nan 0.000 0.465 274 K N 0.336 120.747 120.400 0.019 0.000 2.387 274 K HA 0.228 4.526 4.320 -0.036 0.000 0.198 274 K C 1.023 177.645 176.600 0.036 0.000 1.022 274 K CA -0.275 56.013 56.287 0.001 0.000 1.128 274 K CB 0.946 33.426 32.500 -0.034 0.000 0.853 274 K HN -0.013 nan 8.250 nan 0.000 0.523 275 G N 1.296 110.133 108.800 0.060 0.000 2.664 275 G HA2 -0.075 3.864 3.960 -0.036 0.000 0.242 275 G HA3 -0.075 3.864 3.960 -0.036 0.000 0.242 275 G C 0.071 174.985 174.900 0.024 0.000 1.225 275 G CA -0.261 44.865 45.100 0.044 0.000 0.849 275 G HN 0.291 nan 8.290 nan 0.000 0.581 276 E N -0.947 119.253 120.200 0.000 0.000 2.630 276 E HA 0.163 4.492 4.350 -0.036 0.000 0.218 276 E C -0.002 176.602 176.600 0.007 0.000 0.977 276 E CA -0.315 56.085 56.400 -0.001 0.000 1.038 276 E CB 0.587 30.275 29.700 -0.020 0.000 1.051 276 E HN 0.331 nan 8.360 nan 0.000 0.487 277 c N 0.000 118.612 118.600 0.020 0.000 2.653 277 c HA 0.000 4.548 4.570 -0.036 0.000 0.325 277 c CA 0.000 56.344 56.329 0.025 0.000 1.963 277 c CB 0.000 42.525 42.510 0.025 0.000 2.134 277 c HN 0.000 nan 8.230 nan 0.000 0.568