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 2vdf_1_A DATA FIRST_RESID 7 DATA SEQUENCE ANEFTVHTDL SSISSTRAFL KEKHKAAKHI GVRADIPFDA NQGIRLEAGF DATA SEQUENCE GRSKKNIINL ETDENKLGKT KNVKLPTGVP ENRIDLYTGY TYTQTLSDSL DATA SEQUENCE NFRVGAGLGF ESSKDSIXXX XXXLHSSRQS WLAKVHADLL SQLGNGWYIN DATA SEQUENCE PWSEVKFDLN SRYKLNTXXX XXXXDINQKT NGWGFGLGAN IGKKLGXXAS DATA SEQUENCE IEAGPFYKQR TYKESGEFSX XXXXXXVSLT IPKTSIREYG LRVGIKF 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.558 177.584 -0.043 0.000 1.274 7 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 7 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 8 N N 2.087 120.769 118.700 -0.031 0.000 2.492 8 N HA 0.366 5.104 4.740 -0.004 0.000 0.262 8 N C -0.338 175.185 175.510 0.022 0.000 1.202 8 N CA 0.432 53.469 53.050 -0.022 0.000 0.926 8 N CB 0.541 39.022 38.487 -0.010 0.000 1.078 8 N HN 0.719 nan 8.380 nan 0.000 0.454 9 E N 0.586 120.808 120.200 0.036 0.000 2.234 9 E HA 0.478 4.826 4.350 -0.004 0.000 0.266 9 E C -1.381 175.319 176.600 0.167 0.000 0.877 9 E CA -0.790 55.658 56.400 0.080 0.000 0.758 9 E CB 1.711 31.414 29.700 0.006 0.000 1.170 9 E HN 0.339 nan 8.360 nan 0.000 0.415 10 F N 1.714 121.706 119.950 0.070 0.000 2.518 10 F HA 0.438 4.963 4.527 -0.003 0.000 0.323 10 F C -1.205 174.690 175.800 0.159 0.000 1.129 10 F CA -0.265 57.800 58.000 0.107 0.000 0.920 10 F CB 2.303 41.380 39.000 0.128 0.000 1.160 10 F HN 0.403 nan 8.300 nan 0.000 0.440 11 T N 5.636 119.899 114.554 -0.486 0.000 2.824 11 T HA 0.588 4.936 4.350 -0.004 0.000 0.282 11 T C -1.052 173.349 174.700 -0.499 0.000 0.993 11 T CA -0.613 61.300 62.100 -0.312 0.000 0.967 11 T CB 1.637 70.417 68.868 -0.148 0.000 0.960 11 T HN 0.330 nan 8.240 nan 0.000 0.441 12 V N 5.707 125.488 119.914 -0.220 0.000 2.459 12 V HA 0.546 4.664 4.120 -0.004 0.000 0.295 12 V C -0.053 175.983 176.094 -0.098 0.000 1.029 12 V CA -0.810 61.378 62.300 -0.187 0.000 0.874 12 V CB 0.947 32.815 31.823 0.074 0.000 0.985 12 V HN 1.003 nan 8.190 nan 0.000 0.438 13 H N 1.306 120.340 119.070 -0.060 0.000 2.946 13 H HA 0.748 5.302 4.556 -0.004 0.000 0.365 13 H C -1.262 174.076 175.328 0.016 0.000 1.197 13 H CA -0.710 55.319 56.048 -0.031 0.000 1.131 13 H CB 2.518 32.242 29.762 -0.064 0.000 1.849 13 H HN 0.514 nan 8.280 nan 0.000 0.555 14 T N 0.770 115.467 114.554 0.237 0.000 2.909 14 T HA 0.302 4.650 4.350 -0.004 0.000 0.299 14 T C -1.586 173.258 174.700 0.240 0.000 1.073 14 T CA -0.662 61.564 62.100 0.210 0.000 0.999 14 T CB 1.579 70.519 68.868 0.119 0.000 1.098 14 T HN 0.636 nan 8.240 nan 0.000 0.477 15 D N 2.291 122.853 120.400 0.271 0.000 2.342 15 D HA 0.584 5.221 4.640 -0.004 0.000 0.243 15 D C -1.050 175.392 176.300 0.236 0.000 1.019 15 D CA -0.340 53.839 54.000 0.298 0.000 0.864 15 D CB 2.049 43.051 40.800 0.337 0.000 1.315 15 D HN 0.311 nan 8.370 nan 0.000 0.468 16 L N 1.718 123.065 121.223 0.206 0.000 2.349 16 L HA 0.542 4.880 4.340 -0.004 0.000 0.278 16 L C -0.667 176.263 176.870 0.099 0.000 0.996 16 L CA -0.149 54.771 54.840 0.133 0.000 0.825 16 L CB 1.183 43.295 42.059 0.088 0.000 1.243 16 L HN 0.535 nan 8.230 nan 0.000 0.412 17 S N 1.631 117.388 115.700 0.095 0.000 2.618 17 S HA 0.731 5.199 4.470 -0.004 0.000 0.277 17 S C -0.850 173.773 174.600 0.039 0.000 1.138 17 S CA -0.775 57.453 58.200 0.046 0.000 0.844 17 S CB 1.701 64.977 63.200 0.126 0.000 1.127 17 S HN 0.524 nan 8.310 nan 0.000 0.474 18 S N 0.859 116.573 115.700 0.024 0.000 2.456 18 S HA 0.668 5.135 4.470 -0.004 0.000 0.316 18 S C -0.781 173.843 174.600 0.039 0.000 1.089 18 S CA -0.823 57.395 58.200 0.030 0.000 1.101 18 S CB -0.452 62.742 63.200 -0.010 0.000 0.995 18 S HN 0.601 nan 8.310 nan 0.000 0.468 19 I N 4.243 124.813 120.570 -0.001 0.000 2.474 19 I HA 0.495 4.663 4.170 -0.004 0.000 0.294 19 I C -0.075 176.018 176.117 -0.040 0.000 1.005 19 I CA -0.602 60.629 61.300 -0.115 0.000 1.113 19 I CB 2.235 39.978 38.000 -0.428 0.000 1.289 19 I HN 0.692 nan 8.210 nan 0.000 0.436 20 S N 3.252 118.946 115.700 -0.011 0.000 2.569 20 S HA 0.778 5.246 4.470 -0.004 0.000 0.280 20 S C -0.766 173.863 174.600 0.048 0.000 1.111 20 S CA -0.753 57.493 58.200 0.076 0.000 0.887 20 S CB 2.167 65.415 63.200 0.080 0.000 1.095 20 S HN 0.624 nan 8.310 nan 0.000 0.476 21 S N 0.852 116.612 115.700 0.101 0.000 2.540 21 S HA 0.801 5.269 4.470 -0.004 0.000 0.275 21 S C -0.954 173.691 174.600 0.074 0.000 1.123 21 S CA -0.350 57.897 58.200 0.079 0.000 0.907 21 S CB 1.526 64.801 63.200 0.124 0.000 1.081 21 S HN 1.395 nan 8.310 nan 0.000 0.476 22 T N 1.568 116.152 114.554 0.051 0.000 2.841 22 T HA 0.789 5.137 4.350 -0.004 0.000 0.283 22 T C -0.932 173.785 174.700 0.028 0.000 1.000 22 T CA -0.939 61.187 62.100 0.043 0.000 0.977 22 T CB 1.094 69.982 68.868 0.034 0.000 0.979 22 T HN 0.739 nan 8.240 nan 0.000 0.446 23 R N 2.048 122.562 120.500 0.024 0.000 2.510 23 R HA 0.685 5.022 4.340 -0.004 0.000 0.287 23 R C 0.510 176.803 176.300 -0.011 0.000 1.084 23 R CA -0.423 55.678 56.100 0.002 0.000 0.934 23 R CB 1.447 31.754 30.300 0.011 0.000 1.201 23 R HN 1.148 nan 8.270 nan 0.000 0.431 24 A N 2.408 125.189 122.820 -0.065 0.000 5.295 24 A HA -0.323 3.995 4.320 -0.004 0.000 0.313 24 A C 0.117 177.598 177.584 -0.171 0.000 1.912 24 A CA 1.683 53.639 52.037 -0.134 0.000 0.714 24 A CB -1.363 17.611 19.000 -0.044 0.000 1.319 24 A HN 0.721 nan 8.150 nan 0.000 0.375 25 F N 0.315 120.273 119.950 0.013 0.000 2.668 25 F HA 0.524 5.050 4.527 -0.003 0.000 0.297 25 F C 0.408 176.217 175.800 0.014 0.000 1.124 25 F CA -0.072 57.936 58.000 0.013 0.000 1.353 25 F CB 0.222 39.228 39.000 0.010 0.000 0.992 25 F HN 0.277 nan 8.300 nan 0.000 0.524 26 L N -0.101 121.218 121.223 0.160 0.000 2.309 26 L HA 0.542 4.879 4.340 -0.004 0.000 0.261 26 L C -0.601 176.318 176.870 0.082 0.000 1.021 26 L CA -1.069 53.839 54.840 0.112 0.000 0.823 26 L CB 2.463 44.575 42.059 0.088 0.000 1.366 26 L HN -0.192 nan 8.230 nan 0.000 0.423 27 K N 0.690 121.133 120.400 0.071 0.000 2.328 27 K HA 0.518 4.836 4.320 -0.004 0.000 0.246 27 K C -1.362 175.275 176.600 0.062 0.000 0.955 27 K CA -0.703 55.623 56.287 0.066 0.000 0.817 27 K CB 2.551 35.087 32.500 0.061 0.000 1.208 27 K HN 0.460 nan 8.250 nan 0.000 0.432 28 E N 2.134 122.383 120.200 0.081 0.000 2.220 28 E HA 0.185 4.532 4.350 -0.004 0.000 0.256 28 E C -1.331 175.350 176.600 0.136 0.000 0.881 28 E CA -0.733 55.712 56.400 0.075 0.000 0.766 28 E CB 0.910 30.669 29.700 0.099 0.000 1.187 28 E HN 0.135 nan 8.360 nan 0.000 0.419 29 K N 2.662 123.111 120.400 0.082 0.000 2.206 29 K HA 0.377 4.695 4.320 -0.004 0.000 0.264 29 K C -0.878 175.787 176.600 0.108 0.000 0.967 29 K CA -0.802 55.569 56.287 0.140 0.000 0.844 29 K CB 1.175 33.719 32.500 0.073 0.000 1.099 29 K HN 0.519 nan 8.250 nan 0.000 0.441 30 H N 0.883 119.968 119.070 0.024 0.000 2.483 30 H HA 0.425 4.981 4.556 -0.000 0.000 0.338 30 H C -0.448 174.895 175.328 0.025 0.000 1.152 30 H CA -0.303 55.762 56.048 0.028 0.000 1.264 30 H CB 1.025 30.808 29.762 0.035 0.000 1.510 30 H HN 0.208 nan 8.280 nan 0.000 0.530 31 K N 0.096 120.567 120.400 0.120 0.000 2.385 31 K HA 0.661 4.979 4.320 -0.004 0.000 0.248 31 K C -0.353 176.298 176.600 0.084 0.000 0.955 31 K CA -0.433 55.901 56.287 0.080 0.000 0.816 31 K CB 1.980 34.504 32.500 0.040 0.000 1.250 31 K HN 0.713 nan 8.250 nan 0.000 0.434 32 A N 0.510 123.372 122.820 0.071 0.000 2.687 32 A HA -0.118 4.200 4.320 -0.004 0.000 0.299 32 A C 0.158 177.798 177.584 0.094 0.000 1.497 32 A CA 0.877 52.956 52.037 0.071 0.000 0.751 32 A CB -2.058 16.975 19.000 0.056 0.000 1.048 32 A HN 0.753 nan 8.150 nan 0.000 0.464 33 A N 0.274 123.160 122.820 0.110 0.000 2.410 33 A HA 0.564 4.881 4.320 -0.004 0.000 0.292 33 A C 0.447 178.109 177.584 0.129 0.000 1.232 33 A CA 0.452 52.565 52.037 0.127 0.000 0.893 33 A CB 0.096 19.166 19.000 0.116 0.000 1.131 33 A HN 0.611 nan 8.150 nan 0.000 0.530 34 K N 1.482 121.966 120.400 0.139 0.000 2.385 34 K HA 0.600 4.918 4.320 -0.004 0.000 0.248 34 K C -0.982 175.742 176.600 0.207 0.000 0.955 34 K CA -0.738 55.642 56.287 0.154 0.000 0.816 34 K CB 2.194 34.760 32.500 0.111 0.000 1.250 34 K HN 0.822 nan 8.250 nan 0.000 0.434 35 H N 2.334 121.464 119.070 0.101 0.000 2.974 35 H HA 0.391 4.944 4.556 -0.004 0.000 0.366 35 H C -1.605 173.785 175.328 0.103 0.000 1.155 35 H CA -0.608 55.498 56.048 0.096 0.000 1.186 35 H CB 1.177 30.982 29.762 0.071 0.000 1.799 35 H HN 0.386 nan 8.280 nan 0.000 0.541 36 I N 2.876 123.214 120.570 -0.387 0.000 2.545 36 I HA 0.497 4.665 4.170 -0.004 0.000 0.292 36 I C 0.498 176.339 176.117 -0.462 0.000 1.040 36 I CA -0.355 60.801 61.300 -0.240 0.000 1.068 36 I CB 1.479 39.425 38.000 -0.090 0.000 1.251 36 I HN 0.733 nan 8.210 nan 0.000 0.424 37 G N 4.173 112.681 108.800 -0.486 0.000 2.684 37 G HA2 0.732 4.689 3.960 -0.004 0.000 0.290 37 G HA3 0.732 4.689 3.960 -0.004 0.000 0.290 37 G C -1.394 173.034 174.900 -0.787 0.000 1.425 37 G CA -0.546 44.225 45.100 -0.548 0.000 0.822 37 G HN 0.539 nan 8.290 nan 0.000 0.482 38 V N -2.092 117.568 119.914 -0.424 0.000 2.962 38 V HA 0.945 5.063 4.120 -0.004 0.000 0.313 38 V C -0.594 175.331 176.094 -0.282 0.000 1.099 38 V CA -1.277 60.771 62.300 -0.420 0.000 0.971 38 V CB 1.983 33.669 31.823 -0.228 0.000 1.028 38 V HN 1.068 nan 8.190 nan 0.000 0.430 39 R N 2.312 122.573 120.500 -0.397 0.000 2.574 39 R HA 0.839 5.177 4.340 -0.004 0.000 0.288 39 R C -1.185 174.989 176.300 -0.210 0.000 1.004 39 R CA -0.173 55.801 56.100 -0.209 0.000 0.895 39 R CB 2.146 32.354 30.300 -0.153 0.000 1.191 39 R HN 1.334 nan 8.270 nan 0.000 0.444 40 A N 3.775 126.596 122.820 0.003 0.000 2.319 40 A HA 0.391 4.709 4.320 -0.004 0.000 0.310 40 A C -1.294 176.312 177.584 0.036 0.000 1.152 40 A CA -0.758 51.357 52.037 0.130 0.000 0.783 40 A CB 1.178 20.329 19.000 0.252 0.000 1.184 40 A HN 0.733 nan 8.150 nan 0.000 0.474 41 D N 2.618 123.021 120.400 0.004 0.000 2.392 41 D HA 0.461 5.099 4.640 -0.004 0.000 0.228 41 D C -0.782 175.457 176.300 -0.101 0.000 1.074 41 D CA 0.326 54.292 54.000 -0.056 0.000 0.838 41 D CB 1.389 42.148 40.800 -0.069 0.000 1.067 41 D HN 0.442 nan 8.370 nan 0.000 0.511 42 I N 4.389 124.840 120.570 -0.198 0.000 2.390 42 I HA 0.221 4.389 4.170 -0.004 0.000 0.283 42 I C -2.367 173.391 176.117 -0.598 0.000 1.016 42 I CA -2.055 59.049 61.300 -0.327 0.000 1.151 42 I CB 2.027 39.834 38.000 -0.322 0.000 1.293 42 I HN -0.065 nan 8.210 nan 0.000 0.458 43 P HA 0.172 nan 4.420 nan 0.000 0.271 43 P C -0.260 176.782 177.300 -0.429 0.000 1.216 43 P CA 0.015 62.889 63.100 -0.376 0.000 0.776 43 P CB 0.567 32.155 31.700 -0.186 0.000 0.881 44 F N 0.563 120.492 119.950 -0.034 0.000 2.637 44 F HA 0.146 4.671 4.527 -0.004 0.000 0.284 44 F C 1.101 176.893 175.800 -0.013 0.000 1.105 44 F CA 0.410 58.403 58.000 -0.011 0.000 1.356 44 F CB -0.122 38.884 39.000 0.010 0.000 1.096 44 F HN 0.275 nan 8.300 nan 0.000 0.616 45 D N -1.543 118.932 120.400 0.125 0.000 2.904 45 D HA 0.462 5.100 4.640 -0.004 0.000 0.290 45 D C 1.222 177.509 176.300 -0.022 0.000 1.180 45 D CA -0.065 53.968 54.000 0.055 0.000 1.065 45 D CB 0.120 40.962 40.800 0.070 0.000 1.386 45 D HN -0.115 nan 8.370 nan 0.000 0.599 46 A N -0.726 122.076 122.820 -0.031 0.000 2.024 46 A HA -0.148 4.170 4.320 -0.004 0.000 0.220 46 A C 1.427 178.921 177.584 -0.150 0.000 1.164 46 A CA 1.659 53.656 52.037 -0.066 0.000 0.643 46 A CB -0.715 18.262 19.000 -0.039 0.000 0.806 46 A HN 0.545 nan 8.150 nan 0.000 0.451 47 N N -1.659 116.906 118.700 -0.225 0.000 2.380 47 N HA 0.057 4.795 4.740 -0.004 0.000 0.227 47 N C 0.054 175.236 175.510 -0.546 0.000 1.139 47 N CA 0.029 52.770 53.050 -0.515 0.000 0.843 47 N CB 0.245 38.202 38.487 -0.884 0.000 1.327 47 N HN 0.562 nan 8.380 nan 0.000 0.470 48 Q N 0.404 120.046 119.800 -0.264 0.000 2.259 48 Q HA 0.617 4.955 4.340 -0.004 0.000 0.246 48 Q C -0.002 175.901 176.000 -0.162 0.000 0.920 48 Q CA -0.421 55.286 55.803 -0.160 0.000 0.895 48 Q CB 1.897 30.723 28.738 0.148 0.000 1.220 48 Q HN 0.170 nan 8.270 nan 0.000 0.439 49 G N 0.734 109.376 108.800 -0.263 0.000 2.619 49 G HA2 0.560 4.517 3.960 -0.004 0.000 0.305 49 G HA3 0.560 4.517 3.960 -0.004 0.000 0.305 49 G C -1.651 173.118 174.900 -0.220 0.000 1.330 49 G CA -0.470 44.434 45.100 -0.327 0.000 0.789 49 G HN 0.363 nan 8.290 nan 0.000 0.487 50 I N 0.254 120.658 120.570 -0.277 0.000 2.608 50 I HA 0.581 4.749 4.170 -0.004 0.000 0.295 50 I C -0.083 176.008 176.117 -0.043 0.000 1.049 50 I CA -0.786 60.492 61.300 -0.037 0.000 1.063 50 I CB 1.973 40.042 38.000 0.116 0.000 1.248 50 I HN 0.659 nan 8.210 nan 0.000 0.424 51 R N 5.898 126.430 120.500 0.054 0.000 2.562 51 R HA 0.833 5.170 4.340 -0.004 0.000 0.298 51 R C -1.965 174.390 176.300 0.092 0.000 0.961 51 R CA -0.555 55.597 56.100 0.087 0.000 0.881 51 R CB 1.633 32.038 30.300 0.175 0.000 1.159 51 R HN 0.579 nan 8.270 nan 0.000 0.450 52 L N 3.028 124.304 121.223 0.089 0.000 2.410 52 L HA 0.533 4.871 4.340 -0.004 0.000 0.270 52 L C -0.778 176.156 176.870 0.106 0.000 0.983 52 L CA -0.647 54.246 54.840 0.088 0.000 0.822 52 L CB 2.399 44.504 42.059 0.076 0.000 1.285 52 L HN 0.670 nan 8.230 nan 0.000 0.409 53 E N 1.903 122.185 120.200 0.136 0.000 2.317 53 E HA 0.847 5.195 4.350 -0.004 0.000 0.270 53 E C -1.257 175.366 176.600 0.038 0.000 0.885 53 E CA -0.929 55.516 56.400 0.074 0.000 0.760 53 E CB 2.940 32.680 29.700 0.067 0.000 1.227 53 E HN 0.623 nan 8.360 nan 0.000 0.434 54 A N 1.321 124.121 122.820 -0.034 0.000 2.520 54 A HA 0.883 5.201 4.320 -0.004 0.000 0.298 54 A C -0.763 176.655 177.584 -0.276 0.000 1.051 54 A CA -0.304 51.646 52.037 -0.144 0.000 0.690 54 A CB 2.027 20.984 19.000 -0.072 0.000 1.281 54 A HN 0.608 nan 8.150 nan 0.000 0.402 55 G N -0.122 108.343 108.800 -0.558 0.000 2.698 55 G HA2 0.703 4.661 3.960 -0.004 0.000 0.293 55 G HA3 0.703 4.661 3.960 -0.004 0.000 0.293 55 G C -1.690 172.653 174.900 -0.928 0.000 1.437 55 G CA -0.506 44.264 45.100 -0.549 0.000 0.852 55 G HN 0.615 nan 8.290 nan 0.000 0.499 56 F N -0.028 119.707 119.950 -0.358 0.000 2.561 56 F HA 0.739 5.263 4.527 -0.005 0.000 0.313 56 F C 0.570 176.256 175.800 -0.189 0.000 1.126 56 F CA -0.649 57.250 58.000 -0.169 0.000 0.918 56 F CB 2.868 41.797 39.000 -0.118 0.000 1.199 56 F HN 0.763 nan 8.300 nan 0.000 0.444 57 G N 1.764 110.680 108.800 0.193 0.000 2.574 57 G HA2 0.806 4.764 3.960 -0.004 0.000 0.299 57 G HA3 0.806 4.764 3.960 -0.004 0.000 0.299 57 G C -2.035 172.962 174.900 0.161 0.000 1.298 57 G CA -0.991 44.242 45.100 0.220 0.000 0.952 57 G HN 0.694 nan 8.290 nan 0.000 0.477 58 R N -0.733 119.854 120.500 0.146 0.000 2.680 58 R HA 0.676 5.013 4.340 -0.004 0.000 0.269 58 R C -0.914 175.465 176.300 0.133 0.000 1.026 58 R CA -0.348 55.824 56.100 0.121 0.000 0.889 58 R CB 1.949 32.304 30.300 0.091 0.000 1.241 58 R HN 1.010 nan 8.270 nan 0.000 0.463 59 S N 1.566 117.348 115.700 0.136 0.000 2.636 59 S HA 0.529 4.997 4.470 -0.004 0.000 0.268 59 S C -1.646 173.004 174.600 0.083 0.000 1.159 59 S CA -1.221 57.067 58.200 0.146 0.000 0.815 59 S CB 1.859 65.228 63.200 0.280 0.000 1.130 59 S HN 0.570 nan 8.310 nan 0.000 0.471 60 K N 0.966 121.393 120.400 0.044 0.000 2.345 60 K HA 0.542 4.860 4.320 -0.004 0.000 0.255 60 K C -1.139 175.396 176.600 -0.108 0.000 0.934 60 K CA -0.778 55.496 56.287 -0.022 0.000 0.801 60 K CB 2.104 34.602 32.500 -0.003 0.000 1.137 60 K HN 0.746 nan 8.250 nan 0.000 0.424 61 K N 1.363 121.647 120.400 -0.194 0.000 2.318 61 K HA 0.446 4.764 4.320 -0.004 0.000 0.249 61 K C -0.840 175.670 176.600 -0.150 0.000 0.942 61 K CA -1.032 55.072 56.287 -0.305 0.000 0.808 61 K CB 1.402 33.514 32.500 -0.647 0.000 1.189 61 K HN 0.254 nan 8.250 nan 0.000 0.428 62 N N 2.151 120.788 118.700 -0.105 0.000 2.372 62 N HA 0.391 5.129 4.740 -0.004 0.000 0.291 62 N C -0.750 174.738 175.510 -0.036 0.000 1.024 62 N CA -0.561 52.458 53.050 -0.051 0.000 0.873 62 N CB 1.337 39.809 38.487 -0.025 0.000 1.206 62 N HN 0.541 nan 8.380 nan 0.000 0.486 63 I N 3.369 123.927 120.570 -0.020 0.000 2.315 63 I HA 0.408 4.575 4.170 -0.004 0.000 0.291 63 I C 0.465 176.589 176.117 0.012 0.000 1.006 63 I CA -0.646 60.655 61.300 0.001 0.000 1.265 63 I CB 0.366 38.369 38.000 0.006 0.000 1.387 63 I HN 0.379 nan 8.210 nan 0.000 0.475 64 I N 3.112 123.696 120.570 0.024 0.000 3.042 64 I HA 0.553 4.721 4.170 -0.004 0.000 0.310 64 I C -0.694 175.447 176.117 0.039 0.000 1.117 64 I CA -1.022 60.293 61.300 0.025 0.000 1.003 64 I CB 1.985 39.998 38.000 0.022 0.000 1.228 64 I HN 0.408 nan 8.210 nan 0.000 0.443 65 N N 2.987 121.707 118.700 0.033 0.000 2.483 65 N HA 0.423 5.161 4.740 -0.004 0.000 0.269 65 N C -0.707 174.834 175.510 0.051 0.000 1.209 65 N CA -0.583 52.492 53.050 0.043 0.000 0.969 65 N CB 1.605 40.099 38.487 0.013 0.000 1.173 65 N HN 0.451 nan 8.380 nan 0.000 0.475 66 L N 1.048 122.318 121.223 0.080 0.000 2.426 66 L HA 0.134 4.472 4.340 -0.004 0.000 0.271 66 L C 0.962 177.858 176.870 0.044 0.000 1.169 66 L CA -0.183 54.706 54.840 0.082 0.000 0.836 66 L CB 0.191 42.340 42.059 0.150 0.000 1.112 66 L HN 0.317 nan 8.230 nan 0.000 0.465 67 E N 1.050 121.271 120.200 0.036 0.000 2.392 67 E HA 0.158 4.506 4.350 -0.004 0.000 0.264 67 E C -0.285 176.322 176.600 0.012 0.000 1.024 67 E CA 0.154 56.564 56.400 0.017 0.000 0.903 67 E CB 1.069 30.779 29.700 0.017 0.000 0.963 67 E HN 0.496 nan 8.360 nan 0.000 0.432 68 T N 1.068 115.619 114.554 -0.005 0.000 2.896 68 T HA 0.119 4.467 4.350 -0.004 0.000 0.297 68 T C 0.005 174.699 174.700 -0.010 0.000 1.108 68 T CA -0.788 61.306 62.100 -0.011 0.000 1.004 68 T CB 1.322 70.168 68.868 -0.036 0.000 1.159 68 T HN 0.256 nan 8.240 nan 0.000 0.499 69 D N 1.352 121.747 120.400 -0.008 0.000 2.219 69 D HA -0.010 4.628 4.640 -0.004 0.000 0.205 69 D C 1.750 178.042 176.300 -0.012 0.000 0.970 69 D CA 1.094 55.090 54.000 -0.007 0.000 0.851 69 D CB 0.255 41.053 40.800 -0.003 0.000 0.943 69 D HN 0.675 nan 8.370 nan 0.000 0.488 70 E N 0.371 120.560 120.200 -0.018 0.000 2.110 70 E HA -0.157 4.191 4.350 -0.004 0.000 0.193 70 E C 1.904 178.491 176.600 -0.022 0.000 0.988 70 E CA 0.536 56.923 56.400 -0.022 0.000 0.804 70 E CB -0.030 29.651 29.700 -0.031 0.000 0.745 70 E HN 0.270 nan 8.360 nan 0.000 0.458 71 N N 1.136 119.822 118.700 -0.024 0.000 2.142 71 N HA -0.189 4.548 4.740 -0.004 0.000 0.186 71 N C 1.843 177.344 175.510 -0.014 0.000 1.023 71 N CA 0.954 53.991 53.050 -0.021 0.000 0.852 71 N CB 0.078 38.551 38.487 -0.023 0.000 0.998 71 N HN 0.021 nan 8.380 nan 0.000 0.424 72 K N 0.851 121.244 120.400 -0.011 0.000 2.097 72 K HA -0.003 4.315 4.320 -0.004 0.000 0.205 72 K C 1.971 178.566 176.600 -0.008 0.000 1.050 72 K CA 0.627 56.909 56.287 -0.008 0.000 0.938 72 K CB -0.007 32.490 32.500 -0.005 0.000 0.718 72 K HN 0.206 nan 8.250 nan 0.000 0.442 73 L N -0.504 120.714 121.223 -0.009 0.000 2.622 73 L HA 0.019 4.357 4.340 -0.004 0.000 0.233 73 L C 1.493 178.357 176.870 -0.009 0.000 1.156 73 L CA 0.748 55.583 54.840 -0.008 0.000 0.866 73 L CB -0.162 41.892 42.059 -0.008 0.000 0.980 73 L HN 0.665 nan 8.230 nan 0.000 0.448 74 G N 0.088 108.882 108.800 -0.010 0.000 2.611 74 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.208 74 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.208 74 G C 1.109 176.001 174.900 -0.014 0.000 1.201 74 G CA 0.146 45.240 45.100 -0.011 0.000 0.739 74 G HN 0.308 nan 8.290 nan 0.000 0.528 75 K N 1.206 121.597 120.400 -0.015 0.000 2.361 75 K HA 0.240 4.558 4.320 -0.004 0.000 0.196 75 K C 1.294 177.883 176.600 -0.018 0.000 1.039 75 K CA 1.270 57.548 56.287 -0.015 0.000 1.001 75 K CB 0.384 32.876 32.500 -0.014 0.000 0.795 75 K HN 0.662 nan 8.250 nan 0.000 0.495 76 T N -1.212 113.328 114.554 -0.023 0.000 2.905 76 T HA 0.423 4.771 4.350 -0.004 0.000 0.283 76 T C -0.936 173.750 174.700 -0.024 0.000 1.031 76 T CA -0.929 61.155 62.100 -0.026 0.000 1.002 76 T CB 2.273 71.120 68.868 -0.036 0.000 1.200 76 T HN -0.098 nan 8.240 nan 0.000 0.560 77 K N 0.909 121.293 120.400 -0.025 0.000 2.507 77 K HA 0.340 4.658 4.320 -0.004 0.000 0.251 77 K C -1.138 175.447 176.600 -0.024 0.000 0.943 77 K CA -0.726 55.549 56.287 -0.021 0.000 0.794 77 K CB 1.208 33.699 32.500 -0.016 0.000 1.188 77 K HN 0.615 nan 8.250 nan 0.000 0.428 78 N N 2.187 120.873 118.700 -0.022 0.000 2.513 78 N HA 0.080 4.818 4.740 -0.004 0.000 0.268 78 N C -0.277 175.224 175.510 -0.015 0.000 1.180 78 N CA -0.204 52.832 53.050 -0.022 0.000 0.948 78 N CB 1.206 39.682 38.487 -0.018 0.000 1.083 78 N HN 0.249 nan 8.380 nan 0.000 0.455 79 V N 1.503 121.408 119.914 -0.014 0.000 2.715 79 V HA 0.164 4.282 4.120 -0.004 0.000 0.299 79 V C 1.212 177.303 176.094 -0.005 0.000 1.054 79 V CA -0.467 61.828 62.300 -0.009 0.000 1.077 79 V CB 0.103 31.922 31.823 -0.008 0.000 0.972 79 V HN 0.736 nan 8.190 nan 0.000 0.484 80 K N 4.638 125.035 120.400 -0.005 0.000 2.451 80 K HA 0.414 4.732 4.320 -0.004 0.000 0.280 80 K C -0.831 175.768 176.600 -0.002 0.000 1.020 80 K CA 0.111 56.396 56.287 -0.003 0.000 1.008 80 K CB -0.268 32.229 32.500 -0.004 0.000 0.917 80 K HN 0.515 nan 8.250 nan 0.000 0.478 81 L N 2.749 123.971 121.223 -0.001 0.000 2.319 81 L HA 0.531 4.868 4.340 -0.004 0.000 0.267 81 L C -2.054 174.813 176.870 -0.004 0.000 1.011 81 L CA -1.919 52.922 54.840 0.001 0.000 0.818 81 L CB 1.752 43.815 42.059 0.007 0.000 1.316 81 L HN 0.522 nan 8.230 nan 0.000 0.432 82 P HA 0.138 nan 4.420 nan 0.000 0.264 82 P C -0.890 176.400 177.300 -0.017 0.000 1.179 82 P CA 0.110 63.202 63.100 -0.013 0.000 0.763 82 P CB 0.364 32.055 31.700 -0.016 0.000 0.806 83 T N 0.868 115.412 114.554 -0.018 0.000 2.907 83 T HA 0.548 4.896 4.350 -0.004 0.000 0.292 83 T C 0.529 175.215 174.700 -0.023 0.000 1.043 83 T CA 0.224 62.312 62.100 -0.020 0.000 1.003 83 T CB 1.669 70.529 68.868 -0.013 0.000 1.084 83 T HN 0.681 nan 8.240 nan 0.000 0.483 84 G N 1.333 110.116 108.800 -0.028 0.000 2.305 84 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.287 84 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.287 84 G C 0.103 174.986 174.900 -0.028 0.000 1.036 84 G CA 0.002 45.087 45.100 -0.025 0.000 0.887 84 G HN 0.782 nan 8.290 nan 0.000 0.505 85 V N 1.589 121.477 119.914 -0.044 0.000 2.439 85 V HA 0.272 4.390 4.120 -0.004 0.000 0.271 85 V C -1.231 174.841 176.094 -0.037 0.000 1.040 85 V CA -1.140 61.136 62.300 -0.041 0.000 1.002 85 V CB 0.959 32.751 31.823 -0.051 0.000 1.000 85 V HN 0.248 nan 8.190 nan 0.000 0.477 86 P HA 0.286 nan 4.420 nan 0.000 0.271 86 P C -0.506 176.811 177.300 0.028 0.000 1.216 86 P CA -0.143 62.965 63.100 0.014 0.000 0.776 86 P CB 0.789 32.505 31.700 0.028 0.000 0.881 87 E N 2.197 122.426 120.200 0.049 0.000 2.314 87 E HA 0.337 4.685 4.350 -0.004 0.000 0.272 87 E C -1.246 175.408 176.600 0.090 0.000 0.884 87 E CA -0.725 55.719 56.400 0.075 0.000 0.753 87 E CB 1.183 30.946 29.700 0.104 0.000 1.213 87 E HN 0.353 nan 8.360 nan 0.000 0.432 88 N N 2.727 121.477 118.700 0.083 0.000 2.272 88 N HA 0.509 5.247 4.740 -0.004 0.000 0.305 88 N C -1.128 174.434 175.510 0.087 0.000 1.103 88 N CA -0.599 52.505 53.050 0.090 0.000 0.791 88 N CB 1.963 40.497 38.487 0.079 0.000 1.356 88 N HN 0.416 nan 8.380 nan 0.000 0.486 89 R N 0.607 121.170 120.500 0.105 0.000 2.725 89 R HA 0.616 4.954 4.340 -0.004 0.000 0.277 89 R C -0.761 175.594 176.300 0.091 0.000 0.987 89 R CA -0.828 55.317 56.100 0.076 0.000 0.901 89 R CB 2.123 32.463 30.300 0.066 0.000 1.207 89 R HN 0.629 nan 8.270 nan 0.000 0.463 90 I N -1.608 118.980 120.570 0.030 0.000 2.934 90 I HA 0.598 4.766 4.170 -0.004 0.000 0.306 90 I C -1.436 174.623 176.117 -0.097 0.000 1.110 90 I CA -0.515 60.760 61.300 -0.041 0.000 1.019 90 I CB 2.633 40.666 38.000 0.054 0.000 1.227 90 I HN 0.591 nan 8.210 nan 0.000 0.434 91 D N 5.081 125.381 120.400 -0.167 0.000 2.857 91 D HA 0.558 5.196 4.640 -0.004 0.000 0.227 91 D C -1.503 174.749 176.300 -0.081 0.000 1.192 91 D CA -0.459 53.480 54.000 -0.102 0.000 0.857 91 D CB 2.481 43.228 40.800 -0.088 0.000 1.645 91 D HN 0.674 nan 8.370 nan 0.000 0.482 92 L N 1.142 122.391 121.223 0.042 0.000 2.409 92 L HA 0.575 4.913 4.340 -0.004 0.000 0.262 92 L C -1.775 175.215 176.870 0.201 0.000 0.992 92 L CA -1.014 53.880 54.840 0.091 0.000 0.817 92 L CB 2.789 44.919 42.059 0.118 0.000 1.350 92 L HN 0.578 nan 8.230 nan 0.000 0.411 93 Y N 1.357 121.681 120.300 0.039 0.000 2.442 93 Y HA 0.522 5.070 4.550 -0.004 0.000 0.330 93 Y C -0.900 175.043 175.900 0.072 0.000 1.100 93 Y CA -0.528 57.609 58.100 0.061 0.000 1.034 93 Y CB 2.108 40.580 38.460 0.020 0.000 1.285 93 Y HN 0.561 nan 8.280 nan 0.000 0.440 94 T N 2.134 116.303 114.554 -0.642 0.000 2.881 94 T HA 0.923 5.271 4.350 -0.004 0.000 0.290 94 T C -0.463 173.770 174.700 -0.778 0.000 1.000 94 T CA -0.303 61.485 62.100 -0.520 0.000 0.978 94 T CB 1.559 70.329 68.868 -0.164 0.000 0.997 94 T HN 1.177 nan 8.240 nan 0.000 0.443 95 G N 1.025 109.556 108.800 -0.447 0.000 2.660 95 G HA2 0.521 4.479 3.960 -0.004 0.000 0.290 95 G HA3 0.521 4.479 3.960 -0.004 0.000 0.290 95 G C -2.150 172.845 174.900 0.159 0.000 1.432 95 G CA -0.983 44.047 45.100 -0.117 0.000 0.807 95 G HN 0.871 nan 8.290 nan 0.000 0.485 96 Y N 1.089 121.453 120.300 0.107 0.000 2.299 96 Y HA 0.622 5.170 4.550 -0.004 0.000 0.326 96 Y C 0.546 176.531 175.900 0.141 0.000 1.164 96 Y CA 0.162 58.337 58.100 0.126 0.000 1.234 96 Y CB 1.614 40.136 38.460 0.103 0.000 1.219 96 Y HN 0.714 nan 8.280 nan 0.000 0.497 97 T N 3.142 117.372 114.554 -0.541 0.000 2.900 97 T HA 0.428 4.776 4.350 -0.004 0.000 0.295 97 T C -1.845 172.485 174.700 -0.616 0.000 1.044 97 T CA -0.743 61.117 62.100 -0.399 0.000 0.995 97 T CB 1.499 70.287 68.868 -0.134 0.000 1.072 97 T HN 0.642 nan 8.240 nan 0.000 0.473 98 Y N 1.012 121.074 120.300 -0.397 0.000 2.373 98 Y HA 0.583 5.130 4.550 -0.004 0.000 0.336 98 Y C -0.790 175.006 175.900 -0.173 0.000 0.979 98 Y CA -0.331 57.624 58.100 -0.241 0.000 1.080 98 Y CB 2.136 40.560 38.460 -0.060 0.000 1.190 98 Y HN 0.981 nan 8.280 nan 0.000 0.446 99 T N 6.396 120.710 114.554 -0.400 0.000 2.863 99 T HA 0.531 4.879 4.350 -0.004 0.000 0.285 99 T C -1.208 173.355 174.700 -0.228 0.000 1.009 99 T CA -0.895 61.073 62.100 -0.220 0.000 0.989 99 T CB 1.672 70.430 68.868 -0.183 0.000 1.004 99 T HN 0.670 nan 8.240 nan 0.000 0.455 100 Q N 0.212 120.003 119.800 -0.016 0.000 2.511 100 Q HA 0.604 4.942 4.340 -0.004 0.000 0.289 100 Q C -1.481 174.575 176.000 0.094 0.000 1.021 100 Q CA -1.078 54.754 55.803 0.047 0.000 0.785 100 Q CB 1.341 30.190 28.738 0.186 0.000 1.472 100 Q HN 0.413 nan 8.270 nan 0.000 0.411 101 T N 2.059 116.658 114.554 0.075 0.000 2.749 101 T HA 0.300 4.648 4.350 -0.004 0.000 0.295 101 T C 0.962 175.716 174.700 0.090 0.000 0.936 101 T CA -0.369 61.775 62.100 0.073 0.000 1.060 101 T CB 0.375 69.269 68.868 0.044 0.000 0.904 101 T HN 0.481 nan 8.240 nan 0.000 0.500 102 L N 2.263 123.541 121.223 0.093 0.000 2.249 102 L HA 0.164 4.502 4.340 -0.004 0.000 0.207 102 L C 1.306 178.202 176.870 0.044 0.000 1.090 102 L CA 0.216 55.096 54.840 0.067 0.000 0.802 102 L CB -0.080 42.006 42.059 0.045 0.000 0.947 102 L HN 0.717 nan 8.230 nan 0.000 0.453 103 S N -2.549 113.177 115.700 0.044 0.000 2.636 103 S HA 0.087 4.555 4.470 -0.004 0.000 0.268 103 S C -0.022 174.599 174.600 0.035 0.000 1.159 103 S CA -0.352 57.868 58.200 0.034 0.000 0.815 103 S CB 0.982 64.199 63.200 0.028 0.000 1.130 103 S HN 0.204 nan 8.310 nan 0.000 0.471 104 D N 0.480 120.898 120.400 0.030 0.000 2.384 104 D HA -0.066 4.572 4.640 -0.004 0.000 0.222 104 D C 1.130 177.450 176.300 0.033 0.000 0.976 104 D CA 1.294 55.312 54.000 0.029 0.000 0.915 104 D CB -0.326 40.490 40.800 0.026 0.000 0.896 104 D HN 0.677 nan 8.370 nan 0.000 0.523 105 S N -1.315 114.408 115.700 0.039 0.000 2.900 105 S HA 0.333 4.801 4.470 -0.004 0.000 0.253 105 S C -0.143 174.490 174.600 0.054 0.000 1.029 105 S CA -0.812 57.416 58.200 0.047 0.000 1.096 105 S CB 0.161 63.391 63.200 0.051 0.000 1.067 105 S HN 0.105 nan 8.310 nan 0.000 0.610 106 L N 2.289 123.543 121.223 0.052 0.000 2.476 106 L HA 0.697 5.035 4.340 -0.004 0.000 0.269 106 L C -1.971 174.947 176.870 0.079 0.000 0.965 106 L CA -0.224 54.654 54.840 0.064 0.000 0.845 106 L CB 1.933 44.023 42.059 0.052 0.000 1.259 106 L HN 0.079 nan 8.230 nan 0.000 0.403 107 N N 3.781 122.540 118.700 0.097 0.000 2.314 107 N HA 0.545 5.283 4.740 -0.004 0.000 0.304 107 N C -1.727 173.915 175.510 0.220 0.000 1.073 107 N CA -0.203 52.917 53.050 0.116 0.000 0.822 107 N CB 2.095 40.613 38.487 0.052 0.000 1.280 107 N HN 0.389 nan 8.380 nan 0.000 0.489 108 F N 1.629 121.604 119.950 0.040 0.000 2.493 108 F HA 0.511 5.036 4.527 -0.004 0.000 0.329 108 F C -0.306 175.536 175.800 0.070 0.000 1.126 108 F CA -1.050 56.987 58.000 0.062 0.000 0.937 108 F CB 1.031 40.073 39.000 0.069 0.000 1.146 108 F HN 0.343 nan 8.300 nan 0.000 0.442 109 R N 5.222 125.516 120.500 -0.344 0.000 2.599 109 R HA 0.837 5.175 4.340 -0.004 0.000 0.295 109 R C -2.166 173.841 176.300 -0.488 0.000 0.963 109 R CA -0.584 55.327 56.100 -0.315 0.000 0.883 109 R CB 1.843 32.092 30.300 -0.084 0.000 1.171 109 R HN 0.548 nan 8.270 nan 0.000 0.450 110 V N 2.717 122.392 119.914 -0.399 0.000 2.789 110 V HA 0.854 4.972 4.120 -0.004 0.000 0.311 110 V C -0.012 175.880 176.094 -0.337 0.000 1.073 110 V CA -0.498 61.574 62.300 -0.380 0.000 0.921 110 V CB 2.064 33.689 31.823 -0.331 0.000 1.009 110 V HN 0.988 nan 8.190 nan 0.000 0.426 111 G N 1.542 109.948 108.800 -0.658 0.000 2.684 111 G HA2 0.930 4.887 3.960 -0.004 0.000 0.290 111 G HA3 0.930 4.887 3.960 -0.004 0.000 0.290 111 G C -1.487 173.252 174.900 -0.268 0.000 1.425 111 G CA -0.128 44.680 45.100 -0.487 0.000 0.822 111 G HN 1.286 nan 8.290 nan 0.000 0.482 112 A N -1.266 121.628 122.820 0.124 0.000 2.574 112 A HA 1.045 5.363 4.320 -0.004 0.000 0.297 112 A C -0.015 177.769 177.584 0.334 0.000 1.062 112 A CA 0.296 52.471 52.037 0.231 0.000 0.686 112 A CB 1.685 20.770 19.000 0.143 0.000 1.285 112 A HN 2.427 nan 8.150 nan 0.000 0.403 113 G N -0.231 108.796 108.800 0.379 0.000 2.428 113 G HA2 0.533 4.491 3.960 -0.004 0.000 0.305 113 G HA3 0.533 4.491 3.960 -0.004 0.000 0.305 113 G C -2.046 172.995 174.900 0.235 0.000 1.260 113 G CA -0.607 44.609 45.100 0.194 0.000 0.853 113 G HN 0.796 nan 8.290 nan 0.000 0.480 114 L N 0.591 121.857 121.223 0.072 0.000 2.334 114 L HA 0.831 5.169 4.340 -0.004 0.000 0.273 114 L C 0.662 177.668 176.870 0.226 0.000 1.013 114 L CA -0.183 54.767 54.840 0.183 0.000 0.816 114 L CB 1.020 43.166 42.059 0.146 0.000 1.278 114 L HN 1.039 nan 8.230 nan 0.000 0.431 115 G N 1.225 110.235 108.800 0.350 0.000 2.694 115 G HA2 0.620 4.578 3.960 -0.004 0.000 0.290 115 G HA3 0.620 4.578 3.960 -0.004 0.000 0.290 115 G C -2.235 172.860 174.900 0.326 0.000 1.386 115 G CA -0.358 44.955 45.100 0.354 0.000 0.872 115 G HN 0.308 nan 8.290 nan 0.000 0.475 116 F N 0.076 120.034 119.950 0.014 0.000 2.556 116 F HA 0.709 5.234 4.527 -0.003 0.000 0.314 116 F C -0.492 175.184 175.800 -0.206 0.000 1.106 116 F CA -0.683 57.158 58.000 -0.265 0.000 0.911 116 F CB 2.112 40.785 39.000 -0.544 0.000 1.190 116 F HN 0.445 nan 8.300 nan 0.000 0.448 117 E N 2.922 122.476 120.200 -1.077 0.000 2.293 117 E HA 0.552 4.900 4.350 -0.004 0.000 0.270 117 E C -1.486 174.477 176.600 -1.061 0.000 0.879 117 E CA -0.983 54.964 56.400 -0.754 0.000 0.756 117 E CB 2.304 31.782 29.700 -0.371 0.000 1.208 117 E HN 0.606 nan 8.360 nan 0.000 0.428 118 S N 0.446 115.816 115.700 -0.550 0.000 2.564 118 S HA 0.762 5.230 4.470 -0.004 0.000 0.274 118 S C -0.829 173.695 174.600 -0.128 0.000 1.124 118 S CA -0.778 57.224 58.200 -0.330 0.000 0.869 118 S CB 1.741 64.872 63.200 -0.116 0.000 1.105 118 S HN 0.478 nan 8.310 nan 0.000 0.472 119 S N 0.760 116.407 115.700 -0.088 0.000 2.546 119 S HA 0.785 5.253 4.470 -0.004 0.000 0.274 119 S C -1.263 173.325 174.600 -0.020 0.000 1.121 119 S CA -0.855 57.331 58.200 -0.023 0.000 0.887 119 S CB 1.803 65.002 63.200 -0.003 0.000 1.094 119 S HN 1.036 nan 8.310 nan 0.000 0.474 120 K N 1.108 121.516 120.400 0.014 0.000 2.501 120 K HA 0.517 4.835 4.320 -0.004 0.000 0.252 120 K C -2.058 174.572 176.600 0.049 0.000 0.934 120 K CA -0.451 55.845 56.287 0.015 0.000 0.797 120 K CB 1.467 33.972 32.500 0.009 0.000 1.270 120 K HN 0.887 nan 8.250 nan 0.000 0.431 121 D N 0.670 121.106 120.400 0.059 0.000 2.493 121 D HA 0.456 5.094 4.640 -0.004 0.000 0.239 121 D C -1.258 175.106 176.300 0.107 0.000 1.049 121 D CA -0.620 53.420 54.000 0.068 0.000 1.008 121 D CB 1.904 42.727 40.800 0.038 0.000 1.398 121 D HN 0.279 nan 8.370 nan 0.000 0.513 122 S N -0.206 115.528 115.700 0.057 0.000 2.672 122 S HA 0.633 5.101 4.470 -0.004 0.000 0.291 122 S C -0.297 174.251 174.600 -0.087 0.000 1.145 122 S CA -0.660 57.521 58.200 -0.031 0.000 1.013 122 S CB 0.508 63.743 63.200 0.057 0.000 1.017 122 S HN 0.456 nan 8.310 nan 0.000 0.487 131 H N 1.939 120.993 119.070 -0.027 0.000 2.481 131 H HA 0.806 5.361 4.556 -0.002 0.000 0.333 131 H C -0.327 174.949 175.328 -0.087 0.000 1.066 131 H CA -0.103 55.918 56.048 -0.045 0.000 1.209 131 H CB 1.761 31.498 29.762 -0.042 0.000 1.445 131 H HN 0.599 nan 8.280 nan 0.000 0.488 132 S N 2.457 118.159 115.700 0.004 0.000 2.501 132 S HA 0.673 5.140 4.470 -0.004 0.000 0.301 132 S C -0.325 174.174 174.600 -0.169 0.000 1.096 132 S CA -0.807 57.298 58.200 -0.157 0.000 1.063 132 S CB 1.988 65.115 63.200 -0.120 0.000 1.042 132 S HN 0.484 nan 8.310 nan 0.000 0.494 133 S N 0.877 116.383 115.700 -0.323 0.000 2.541 133 S HA 0.707 5.174 4.470 -0.004 0.000 0.280 133 S C -1.187 173.246 174.600 -0.279 0.000 1.112 133 S CA -0.815 57.255 58.200 -0.218 0.000 0.925 133 S CB 1.417 64.531 63.200 -0.143 0.000 1.067 133 S HN 0.885 nan 8.310 nan 0.000 0.479 134 R N 2.695 123.090 120.500 -0.174 0.000 2.451 134 R HA 0.488 4.826 4.340 -0.004 0.000 0.307 134 R C -1.423 174.765 176.300 -0.187 0.000 0.965 134 R CA -0.223 55.770 56.100 -0.178 0.000 0.865 134 R CB 1.136 31.290 30.300 -0.243 0.000 1.174 134 R HN 0.694 nan 8.270 nan 0.000 0.455 135 Q N 2.108 121.812 119.800 -0.160 0.000 2.330 135 Q HA 0.531 4.869 4.340 -0.004 0.000 0.269 135 Q C -1.112 174.729 176.000 -0.265 0.000 1.022 135 Q CA -0.786 54.869 55.803 -0.246 0.000 0.796 135 Q CB 2.589 31.326 28.738 -0.002 0.000 1.271 135 Q HN 0.534 nan 8.270 nan 0.000 0.450 136 S N 1.844 117.204 115.700 -0.567 0.000 2.647 136 S HA 0.433 4.900 4.470 -0.004 0.000 0.300 136 S C -1.498 172.862 174.600 -0.399 0.000 1.129 136 S CA -0.798 57.223 58.200 -0.297 0.000 1.029 136 S CB 0.598 63.725 63.200 -0.122 0.000 1.007 136 S HN 0.413 nan 8.310 nan 0.000 0.484 137 W N 5.390 126.772 121.300 0.136 0.000 2.335 137 W HA 0.637 5.296 4.660 -0.002 0.000 0.307 137 W C -0.180 176.442 176.519 0.172 0.000 1.117 137 W CA -0.771 56.701 57.345 0.211 0.000 1.228 137 W CB 0.851 30.447 29.460 0.226 0.000 1.240 137 W HN 0.383 nan 8.180 nan 0.000 0.468 138 L N 0.893 122.335 121.223 0.366 0.000 2.341 138 L HA 1.003 5.340 4.340 -0.004 0.000 0.254 138 L C -0.777 176.278 176.870 0.309 0.000 1.040 138 L CA -1.543 53.479 54.840 0.303 0.000 0.837 138 L CB 0.686 42.873 42.059 0.212 0.000 1.425 138 L HN 0.425 nan 8.230 nan 0.000 0.414 139 A N 1.190 124.191 122.820 0.302 0.000 2.325 139 A HA 0.767 5.085 4.320 -0.004 0.000 0.333 139 A C -0.515 177.242 177.584 0.290 0.000 1.155 139 A CA -0.576 51.628 52.037 0.277 0.000 0.814 139 A CB 1.222 20.348 19.000 0.210 0.000 1.206 139 A HN 0.836 nan 8.150 nan 0.000 0.482 140 K N 1.463 122.051 120.400 0.314 0.000 2.468 140 K HA 0.648 4.966 4.320 -0.004 0.000 0.252 140 K C -1.944 174.809 176.600 0.254 0.000 0.932 140 K CA -0.449 55.994 56.287 0.259 0.000 0.794 140 K CB 2.171 34.769 32.500 0.164 0.000 1.241 140 K HN 0.468 nan 8.250 nan 0.000 0.428 141 V N 3.765 123.792 119.914 0.188 0.000 2.604 141 V HA 0.496 4.614 4.120 -0.004 0.000 0.305 141 V C -1.099 175.079 176.094 0.140 0.000 1.043 141 V CA -0.725 61.651 62.300 0.126 0.000 0.888 141 V CB 1.513 33.397 31.823 0.102 0.000 0.995 141 V HN 1.031 nan 8.190 nan 0.000 0.429 142 H N 1.703 120.815 119.070 0.071 0.000 2.961 142 H HA 0.949 5.503 4.556 -0.004 0.000 0.371 142 H C -0.799 174.565 175.328 0.061 0.000 1.190 142 H CA -0.603 55.482 56.048 0.063 0.000 1.138 142 H CB 2.039 31.789 29.762 -0.020 0.000 1.816 142 H HN 0.916 nan 8.280 nan 0.000 0.551 143 A N 1.955 124.914 122.820 0.232 0.000 2.520 143 A HA 0.620 4.938 4.320 -0.004 0.000 0.298 143 A C -1.685 176.074 177.584 0.292 0.000 1.051 143 A CA -0.258 51.873 52.037 0.156 0.000 0.690 143 A CB 1.471 20.588 19.000 0.195 0.000 1.281 143 A HN 1.094 nan 8.150 nan 0.000 0.402 144 D N -0.075 120.478 120.400 0.255 0.000 2.736 144 D HA 0.548 5.186 4.640 -0.004 0.000 0.223 144 D C -1.534 174.984 176.300 0.362 0.000 1.231 144 D CA -0.481 53.713 54.000 0.323 0.000 0.818 144 D CB 1.210 42.179 40.800 0.281 0.000 1.587 144 D HN 0.426 nan 8.370 nan 0.000 0.463 145 L N 1.270 122.692 121.223 0.332 0.000 2.322 145 L HA 0.612 4.950 4.340 -0.004 0.000 0.281 145 L C -1.605 175.386 176.870 0.202 0.000 1.014 145 L CA -0.908 54.108 54.840 0.294 0.000 0.815 145 L CB 1.702 43.884 42.059 0.205 0.000 1.247 145 L HN 0.635 nan 8.230 nan 0.000 0.421 146 L N 4.103 125.419 121.223 0.155 0.000 2.298 146 L HA 0.630 4.968 4.340 -0.004 0.000 0.284 146 L C -0.524 176.408 176.870 0.103 0.000 1.013 146 L CA 0.325 55.227 54.840 0.104 0.000 0.824 146 L CB 1.464 43.528 42.059 0.007 0.000 1.221 146 L HN 0.600 nan 8.230 nan 0.000 0.418 147 S N 4.295 120.079 115.700 0.140 0.000 2.498 147 S HA 0.530 4.998 4.470 -0.004 0.000 0.317 147 S C -0.671 174.030 174.600 0.169 0.000 1.090 147 S CA -0.791 57.486 58.200 0.128 0.000 1.089 147 S CB 0.826 64.093 63.200 0.112 0.000 0.997 147 S HN 0.640 nan 8.310 nan 0.000 0.470 148 Q N 4.045 123.927 119.800 0.137 0.000 2.314 148 Q HA 0.289 4.627 4.340 -0.004 0.000 0.258 148 Q C 0.666 176.759 176.000 0.155 0.000 0.954 148 Q CA 0.010 55.911 55.803 0.165 0.000 0.890 148 Q CB 1.215 30.022 28.738 0.115 0.000 1.210 148 Q HN 0.781 nan 8.270 nan 0.000 0.410 149 L N 0.435 121.775 121.223 0.195 0.000 2.556 149 L HA 0.270 4.607 4.340 -0.004 0.000 0.226 149 L C 0.824 177.779 176.870 0.143 0.000 1.089 149 L CA 0.375 55.306 54.840 0.151 0.000 0.864 149 L CB 0.363 42.517 42.059 0.159 0.000 1.067 149 L HN 0.877 nan 8.230 nan 0.000 0.477 150 G N -0.084 108.824 108.800 0.180 0.000 2.617 150 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.686 150 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.686 150 G C -0.187 174.853 174.900 0.233 0.000 1.214 150 G CA -0.539 44.656 45.100 0.159 0.000 0.796 150 G HN 0.164 nan 8.290 nan 0.000 0.654 151 N N -0.925 117.883 118.700 0.180 0.000 2.725 151 N HA -0.113 4.625 4.740 -0.004 0.000 0.249 151 N C 1.879 177.484 175.510 0.158 0.000 1.103 151 N CA 3.203 56.369 53.050 0.193 0.000 0.707 151 N CB -1.212 37.434 38.487 0.265 0.000 1.043 151 N HN 2.657 nan 8.380 nan 0.000 0.553 152 G N -2.792 106.079 108.800 0.118 0.000 2.179 152 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.260 152 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.260 152 G C 0.027 174.929 174.900 0.004 0.000 0.977 152 G CA 0.359 45.477 45.100 0.029 0.000 0.641 152 G HN 0.368 nan 8.290 nan 0.000 0.533 153 W N 0.503 121.841 121.300 0.064 0.000 2.251 153 W HA 0.652 5.309 4.660 -0.004 0.000 0.329 153 W C 0.577 177.158 176.519 0.103 0.000 1.234 153 W CA 0.143 57.489 57.345 0.002 0.000 1.228 153 W CB 0.447 29.893 29.460 -0.024 0.000 1.135 153 W HN 0.411 nan 8.180 nan 0.000 0.576 154 Y N 0.886 121.348 120.300 0.271 0.000 2.638 154 Y HA 0.744 5.291 4.550 -0.004 0.000 0.335 154 Y C -1.656 174.347 175.900 0.171 0.000 1.155 154 Y CA -2.274 55.930 58.100 0.174 0.000 1.046 154 Y CB 0.967 39.489 38.460 0.104 0.000 1.303 154 Y HN 0.397 nan 8.280 nan 0.000 0.460 155 I N 2.090 122.866 120.570 0.344 0.000 2.569 155 I HA 0.474 4.642 4.170 -0.004 0.000 0.296 155 I C -1.362 174.942 176.117 0.312 0.000 1.028 155 I CA -0.848 60.606 61.300 0.257 0.000 1.082 155 I CB 1.820 39.911 38.000 0.151 0.000 1.264 155 I HN 0.947 nan 8.210 nan 0.000 0.429 156 N N 7.848 126.729 118.700 0.301 0.000 2.727 156 N HA 0.428 5.166 4.740 -0.004 0.000 0.252 156 N C -2.828 172.867 175.510 0.309 0.000 1.283 156 N CA -1.466 51.764 53.050 0.299 0.000 0.782 156 N CB 1.346 40.033 38.487 0.332 0.000 1.199 156 N HN 0.253 nan 8.380 nan 0.000 0.520 157 P HA 0.179 nan 4.420 nan 0.000 0.271 157 P C -0.789 176.654 177.300 0.239 0.000 1.216 157 P CA -0.058 63.125 63.100 0.139 0.000 0.776 157 P CB 0.308 32.052 31.700 0.073 0.000 0.881 158 W N 0.604 121.962 121.300 0.096 0.000 3.118 158 W HA 0.672 5.329 4.660 -0.005 0.000 0.328 158 W C -1.471 175.108 176.519 0.100 0.000 1.239 158 W CA -1.131 56.270 57.345 0.094 0.000 1.176 158 W CB 0.887 30.375 29.460 0.045 0.000 1.433 158 W HN 0.465 nan 8.180 nan 0.000 0.562 159 S N 0.391 116.335 115.700 0.407 0.000 2.556 159 S HA 0.723 5.191 4.470 -0.004 0.000 0.271 159 S C -1.208 173.638 174.600 0.410 0.000 1.135 159 S CA -0.892 57.482 58.200 0.289 0.000 0.858 159 S CB 2.882 66.178 63.200 0.160 0.000 1.114 159 S HN 0.682 nan 8.310 nan 0.000 0.468 160 E N 0.005 120.424 120.200 0.365 0.000 2.372 160 E HA 0.716 5.064 4.350 -0.004 0.000 0.279 160 E C -1.827 174.935 176.600 0.271 0.000 0.946 160 E CA -1.179 55.395 56.400 0.289 0.000 0.769 160 E CB 1.953 31.782 29.700 0.215 0.000 1.230 160 E HN 0.468 nan 8.360 nan 0.000 0.442 161 V N 1.584 121.646 119.914 0.246 0.000 2.709 161 V HA 0.482 4.600 4.120 -0.004 0.000 0.308 161 V C -0.722 175.530 176.094 0.263 0.000 1.062 161 V CA -0.863 61.621 62.300 0.307 0.000 0.901 161 V CB 1.988 34.013 31.823 0.337 0.000 1.003 161 V HN 0.623 nan 8.190 nan 0.000 0.425 162 K N 3.426 123.989 120.400 0.271 0.000 2.259 162 K HA 0.676 4.994 4.320 -0.004 0.000 0.252 162 K C -1.568 175.237 176.600 0.342 0.000 0.936 162 K CA -0.499 55.928 56.287 0.233 0.000 0.810 162 K CB 2.744 35.298 32.500 0.089 0.000 1.143 162 K HN 0.569 nan 8.250 nan 0.000 0.427 163 F N 2.018 122.082 119.950 0.190 0.000 2.536 163 F HA 0.224 4.750 4.527 -0.003 0.000 0.322 163 F C -0.651 175.249 175.800 0.167 0.000 1.144 163 F CA -0.884 57.234 58.000 0.197 0.000 0.924 163 F CB 1.363 40.456 39.000 0.155 0.000 1.181 163 F HN 0.457 nan 8.300 nan 0.000 0.438 164 D N 6.332 126.833 120.400 0.169 0.000 2.425 164 D HA 0.154 4.792 4.640 -0.004 0.000 0.247 164 D C 0.913 177.467 176.300 0.423 0.000 1.147 164 D CA 0.356 54.504 54.000 0.246 0.000 0.879 164 D CB 1.693 42.572 40.800 0.132 0.000 1.179 164 D HN 0.606 nan 8.370 nan 0.000 0.456 165 L N 1.698 123.139 121.223 0.363 0.000 2.357 165 L HA 0.095 4.433 4.340 -0.004 0.000 0.211 165 L C 0.771 177.800 176.870 0.265 0.000 1.075 165 L CA 0.354 55.382 54.840 0.312 0.000 0.830 165 L CB 0.129 42.344 42.059 0.261 0.000 0.996 165 L HN 0.230 nan 8.230 nan 0.000 0.467 166 N N -0.290 118.591 118.700 0.302 0.000 2.747 166 N HA 0.109 4.847 4.740 -0.004 0.000 0.262 166 N C -1.568 174.124 175.510 0.303 0.000 1.261 166 N CA 0.075 53.294 53.050 0.282 0.000 0.809 166 N CB 1.468 40.121 38.487 0.278 0.000 1.450 166 N HN -0.198 nan 8.380 nan 0.000 0.560 167 S N 2.623 118.450 115.700 0.213 0.000 2.456 167 S HA 0.603 5.070 4.470 -0.004 0.000 0.316 167 S C -0.696 173.975 174.600 0.119 0.000 1.089 167 S CA -0.597 57.699 58.200 0.160 0.000 1.101 167 S CB 0.560 63.873 63.200 0.188 0.000 0.995 167 S HN 0.398 nan 8.310 nan 0.000 0.468 168 R N 2.975 123.526 120.500 0.085 0.000 2.562 168 R HA 0.305 4.643 4.340 -0.004 0.000 0.298 168 R C -1.562 174.763 176.300 0.042 0.000 0.961 168 R CA -0.649 55.492 56.100 0.069 0.000 0.881 168 R CB 1.908 32.258 30.300 0.082 0.000 1.159 168 R HN 0.721 nan 8.270 nan 0.000 0.450 169 Y N 2.757 123.001 120.300 -0.093 0.000 2.331 169 Y HA 0.304 4.851 4.550 -0.006 0.000 0.338 169 Y C -0.576 175.273 175.900 -0.085 0.000 0.976 169 Y CA -0.339 57.692 58.100 -0.114 0.000 1.137 169 Y CB 1.003 39.394 38.460 -0.116 0.000 1.172 169 Y HN 0.270 nan 8.280 nan 0.000 0.478 170 K N 6.388 126.497 120.400 -0.485 0.000 2.259 170 K HA 0.594 4.912 4.320 -0.004 0.000 0.249 170 K C -1.878 174.468 176.600 -0.424 0.000 0.942 170 K CA -1.157 54.935 56.287 -0.325 0.000 0.816 170 K CB 2.506 34.901 32.500 -0.176 0.000 1.155 170 K HN 0.445 nan 8.250 nan 0.000 0.428 171 L N 2.745 123.846 121.223 -0.203 0.000 2.505 171 L HA 0.212 4.549 4.340 -0.004 0.000 0.266 171 L C -0.632 176.220 176.870 -0.029 0.000 0.954 171 L CA -0.378 54.391 54.840 -0.118 0.000 0.852 171 L CB 1.723 43.764 42.059 -0.029 0.000 1.282 171 L HN 0.829 nan 8.230 nan 0.000 0.403 172 N N 2.102 120.804 118.700 0.004 0.000 3.243 172 N HA 0.187 4.925 4.740 -0.004 0.000 0.310 172 N C 0.448 175.978 175.510 0.033 0.000 1.313 172 N CA 0.096 53.166 53.050 0.034 0.000 1.204 172 N CB 0.391 38.929 38.487 0.086 0.000 1.483 172 N HN 0.780 nan 8.380 nan 0.000 0.553 182 I N 1.461 122.035 120.570 0.008 0.000 2.474 182 I HA 0.371 4.539 4.170 -0.004 0.000 0.294 182 I C -0.362 175.702 176.117 -0.089 0.000 1.005 182 I CA -0.559 60.721 61.300 -0.032 0.000 1.113 182 I CB 1.666 39.692 38.000 0.043 0.000 1.289 182 I HN 0.120 nan 8.210 nan 0.000 0.436 183 N N 5.817 124.429 118.700 -0.147 0.000 2.701 183 N HA 0.223 4.961 4.740 -0.004 0.000 0.258 183 N C -1.548 173.869 175.510 -0.156 0.000 1.262 183 N CA -0.427 52.555 53.050 -0.113 0.000 0.780 183 N CB 1.089 39.540 38.487 -0.060 0.000 1.380 183 N HN 0.455 nan 8.380 nan 0.000 0.548 184 Q N 1.257 120.965 119.800 -0.154 0.000 2.377 184 Q HA 0.412 4.750 4.340 -0.004 0.000 0.271 184 Q C -0.397 175.587 176.000 -0.026 0.000 1.077 184 Q CA -0.617 55.080 55.803 -0.177 0.000 0.820 184 Q CB 2.468 30.965 28.738 -0.401 0.000 1.347 184 Q HN 0.395 nan 8.270 nan 0.000 0.444 185 K N 1.028 121.430 120.400 0.002 0.000 2.322 185 K HA 0.300 4.618 4.320 -0.004 0.000 0.283 185 K C 0.038 176.678 176.600 0.067 0.000 1.042 185 K CA -0.118 56.203 56.287 0.057 0.000 0.958 185 K CB 0.267 32.811 32.500 0.072 0.000 0.984 185 K HN 0.622 nan 8.250 nan 0.000 0.473 186 T N -0.701 113.904 114.554 0.086 0.000 3.658 186 T HA 0.146 4.494 4.350 -0.004 0.000 0.245 186 T C -0.335 174.458 174.700 0.156 0.000 1.292 186 T CA -1.019 61.137 62.100 0.093 0.000 1.598 186 T CB -0.376 68.514 68.868 0.036 0.000 0.861 186 T HN 0.305 nan 8.240 nan 0.000 0.663 187 N N 1.358 120.140 118.700 0.136 0.000 2.395 187 N HA 0.583 5.321 4.740 -0.004 0.000 0.246 187 N C 0.753 176.309 175.510 0.076 0.000 1.246 187 N CA 0.735 53.861 53.050 0.126 0.000 0.879 187 N CB 0.988 39.547 38.487 0.119 0.000 1.098 187 N HN 0.853 nan 8.380 nan 0.000 0.444 188 G N -0.615 108.179 108.800 -0.010 0.000 2.772 188 G HA2 0.627 4.585 3.960 -0.004 0.000 0.284 188 G HA3 0.627 4.585 3.960 -0.004 0.000 0.284 188 G C -1.767 173.027 174.900 -0.176 0.000 1.217 188 G CA -0.622 44.423 45.100 -0.092 0.000 0.831 188 G HN 0.572 nan 8.290 nan 0.000 0.523 189 W N -0.925 120.135 121.300 -0.400 0.000 2.959 189 W HA 0.743 5.401 4.660 -0.002 0.000 0.358 189 W C -0.670 175.714 176.519 -0.225 0.000 1.228 189 W CA -0.757 56.398 57.345 -0.318 0.000 1.183 189 W CB 0.938 30.211 29.460 -0.312 0.000 1.467 189 W HN 1.603 nan 8.180 nan 0.000 0.578 190 G N 0.617 109.230 108.800 -0.312 0.000 2.623 190 G HA2 0.781 4.739 3.960 -0.004 0.000 0.290 190 G HA3 0.781 4.739 3.960 -0.004 0.000 0.290 190 G C -2.356 172.452 174.900 -0.154 0.000 1.437 190 G CA -0.661 44.079 45.100 -0.600 0.000 0.798 190 G HN 1.194 nan 8.290 nan 0.000 0.488 191 F N -1.152 118.597 119.950 -0.335 0.000 2.645 191 F HA 0.902 5.427 4.527 -0.003 0.000 0.310 191 F C -0.153 175.594 175.800 -0.088 0.000 1.102 191 F CA -0.859 57.098 58.000 -0.072 0.000 0.952 191 F CB 1.780 40.829 39.000 0.082 0.000 1.326 191 F HN 0.960 nan 8.300 nan 0.000 0.456 192 G N 1.939 110.806 108.800 0.112 0.000 2.659 192 G HA2 0.736 4.693 3.960 -0.004 0.000 0.296 192 G HA3 0.736 4.693 3.960 -0.004 0.000 0.296 192 G C -2.349 172.576 174.900 0.043 0.000 1.369 192 G CA -1.118 43.999 45.100 0.027 0.000 0.937 192 G HN 0.851 nan 8.290 nan 0.000 0.485 193 L N 0.231 121.279 121.223 -0.292 0.000 2.472 193 L HA 0.881 5.219 4.340 -0.004 0.000 0.260 193 L C 0.348 176.580 176.870 -1.064 0.000 0.963 193 L CA -0.506 53.952 54.840 -0.637 0.000 0.829 193 L CB 2.666 44.640 42.059 -0.141 0.000 1.348 193 L HN 1.015 nan 8.230 nan 0.000 0.408 194 G N 1.091 108.935 108.800 -1.593 0.000 2.488 194 G HA2 0.811 4.769 3.960 -0.004 0.000 0.301 194 G HA3 0.811 4.769 3.960 -0.004 0.000 0.301 194 G C -2.281 172.215 174.900 -0.673 0.000 1.339 194 G CA -0.005 44.526 45.100 -0.947 0.000 0.803 194 G HN 0.822 nan 8.290 nan 0.000 0.482 195 A N 0.196 122.987 122.820 -0.049 0.000 2.491 195 A HA 0.707 5.025 4.320 -0.004 0.000 0.293 195 A C -1.343 176.385 177.584 0.240 0.000 1.047 195 A CA -0.748 51.362 52.037 0.120 0.000 0.735 195 A CB 1.312 20.333 19.000 0.035 0.000 1.281 195 A HN 0.516 nan 8.150 nan 0.000 0.398 196 N N 1.597 120.479 118.700 0.304 0.000 2.421 196 N HA 0.552 5.290 4.740 -0.004 0.000 0.285 196 N C -0.882 174.723 175.510 0.158 0.000 1.027 196 N CA -0.137 53.051 53.050 0.230 0.000 0.918 196 N CB 1.695 40.325 38.487 0.239 0.000 1.152 196 N HN 0.613 nan 8.380 nan 0.000 0.485 197 I N 0.902 121.519 120.570 0.079 0.000 2.336 197 I HA 0.466 4.633 4.170 -0.004 0.000 0.292 197 I C 0.966 176.988 176.117 -0.158 0.000 0.991 197 I CA -0.442 60.860 61.300 0.004 0.000 1.227 197 I CB 1.592 39.637 38.000 0.075 0.000 1.366 197 I HN 0.402 nan 8.210 nan 0.000 0.466 198 G N 4.194 112.621 108.800 -0.621 0.000 2.658 198 G HA2 0.727 4.685 3.960 -0.004 0.000 0.292 198 G HA3 0.727 4.685 3.960 -0.004 0.000 0.292 198 G C -1.622 172.719 174.900 -0.932 0.000 1.320 198 G CA -0.533 44.006 45.100 -0.935 0.000 0.933 198 G HN 0.419 nan 8.290 nan 0.000 0.476 199 K N 0.447 120.441 120.400 -0.676 0.000 2.535 199 K HA 0.372 4.690 4.320 -0.004 0.000 0.250 199 K C -0.407 175.988 176.600 -0.342 0.000 0.948 199 K CA -0.675 55.164 56.287 -0.747 0.000 0.796 199 K CB 1.447 33.202 32.500 -1.242 0.000 1.216 199 K HN 0.326 nan 8.250 nan 0.000 0.432 200 K N 4.092 124.374 120.400 -0.197 0.000 2.447 200 K HA 0.126 4.444 4.320 -0.004 0.000 0.281 200 K C -0.313 176.196 176.600 -0.153 0.000 1.031 200 K CA 0.088 56.315 56.287 -0.100 0.000 1.019 200 K CB 0.346 32.822 32.500 -0.040 0.000 0.918 200 K HN 0.542 nan 8.250 nan 0.000 0.476 201 L N 3.410 124.568 121.223 -0.108 0.000 2.494 201 L HA 0.247 4.585 4.340 -0.004 0.000 0.251 201 L C 0.701 177.544 176.870 -0.046 0.000 1.119 201 L CA -0.386 54.401 54.840 -0.089 0.000 1.026 201 L CB 0.063 42.072 42.059 -0.082 0.000 1.370 201 L HN 0.961 nan 8.230 nan 0.000 0.426 206 S N 0.056 115.694 115.700 -0.103 0.000 2.549 206 S HA 0.749 5.216 4.470 -0.004 0.000 0.280 206 S C -0.933 173.602 174.600 -0.108 0.000 1.109 206 S CA -0.435 57.728 58.200 -0.060 0.000 0.905 206 S CB 1.694 64.946 63.200 0.087 0.000 1.081 206 S HN 1.476 nan 8.310 nan 0.000 0.477 207 I N 2.447 122.945 120.570 -0.120 0.000 2.441 207 I HA 0.602 4.770 4.170 -0.004 0.000 0.295 207 I C -0.602 175.451 176.117 -0.106 0.000 0.994 207 I CA -0.230 61.002 61.300 -0.113 0.000 1.144 207 I CB 1.101 39.032 38.000 -0.115 0.000 1.314 207 I HN 0.850 nan 8.210 nan 0.000 0.445 208 E N 6.602 126.773 120.200 -0.050 0.000 2.408 208 E HA 0.897 5.245 4.350 -0.004 0.000 0.275 208 E C -1.862 174.749 176.600 0.018 0.000 0.935 208 E CA -1.374 55.008 56.400 -0.030 0.000 0.775 208 E CB 1.985 31.712 29.700 0.044 0.000 1.277 208 E HN 0.736 nan 8.360 nan 0.000 0.455 209 A N 0.539 123.385 122.820 0.044 0.000 2.604 209 A HA 0.904 5.221 4.320 -0.004 0.000 0.295 209 A C -0.596 177.052 177.584 0.107 0.000 1.067 209 A CA -0.161 51.922 52.037 0.077 0.000 0.683 209 A CB 1.902 20.940 19.000 0.065 0.000 1.281 209 A HN 1.120 nan 8.150 nan 0.000 0.407 210 G N 0.321 109.204 108.800 0.139 0.000 2.338 210 G HA2 0.635 4.593 3.960 -0.004 0.000 0.295 210 G HA3 0.635 4.593 3.960 -0.004 0.000 0.295 210 G C -3.608 171.404 174.900 0.187 0.000 1.461 210 G CA -0.422 44.769 45.100 0.153 0.000 0.817 210 G HN 0.675 nan 8.290 nan 0.000 0.556 211 P HA 0.713 nan 4.420 nan 0.000 0.278 211 P C -1.144 176.259 177.300 0.173 0.000 1.258 211 P CA -0.470 62.665 63.100 0.059 0.000 0.811 211 P CB 1.103 32.806 31.700 0.005 0.000 1.063 212 F N -0.953 119.042 119.950 0.074 0.000 2.668 212 F HA 0.692 5.216 4.527 -0.004 0.000 0.309 212 F C -2.114 173.683 175.800 -0.005 0.000 1.117 212 F CA -1.553 56.473 58.000 0.043 0.000 0.951 212 F CB 1.203 40.359 39.000 0.260 0.000 1.323 212 F HN 0.276 nan 8.300 nan 0.000 0.451 213 Y N 1.844 122.143 120.300 -0.003 0.000 2.406 213 Y HA 0.733 5.281 4.550 -0.004 0.000 0.340 213 Y C -1.546 174.248 175.900 -0.176 0.000 0.975 213 Y CA -0.995 56.967 58.100 -0.230 0.000 1.056 213 Y CB 1.942 40.171 38.460 -0.384 0.000 1.210 213 Y HN 0.760 nan 8.280 nan 0.000 0.448 214 K N 4.536 124.397 120.400 -0.898 0.000 2.375 214 K HA 0.466 4.783 4.320 -0.004 0.000 0.249 214 K C -1.562 174.281 176.600 -1.262 0.000 0.942 214 K CA -0.988 54.762 56.287 -0.894 0.000 0.806 214 K CB 2.496 34.739 32.500 -0.429 0.000 1.227 214 K HN 0.674 nan 8.250 nan 0.000 0.430 215 Q N 1.981 121.057 119.800 -1.206 0.000 2.359 215 Q HA 0.524 4.861 4.340 -0.004 0.000 0.274 215 Q C -1.644 173.876 176.000 -0.799 0.000 1.074 215 Q CA -1.001 54.231 55.803 -0.950 0.000 0.810 215 Q CB 2.024 30.209 28.738 -0.921 0.000 1.342 215 Q HN 0.423 nan 8.270 nan 0.000 0.427 216 R N 1.115 121.241 120.500 -0.624 0.000 2.574 216 R HA 0.564 4.902 4.340 -0.004 0.000 0.288 216 R C -1.805 174.116 176.300 -0.632 0.000 1.004 216 R CA -0.075 55.626 56.100 -0.665 0.000 0.895 216 R CB 2.270 32.246 30.300 -0.540 0.000 1.191 216 R HN 0.588 nan 8.270 nan 0.000 0.444 217 T N 4.228 118.330 114.554 -0.754 0.000 2.848 217 T HA 0.458 4.806 4.350 -0.004 0.000 0.285 217 T C -1.238 173.154 174.700 -0.513 0.000 0.995 217 T CA -0.405 61.404 62.100 -0.485 0.000 0.970 217 T CB 0.633 69.324 68.868 -0.294 0.000 0.976 217 T HN 0.360 nan 8.240 nan 0.000 0.441 218 Y N 2.328 122.576 120.300 -0.087 0.000 2.352 218 Y HA 0.447 4.994 4.550 -0.004 0.000 0.339 218 Y C 0.797 176.677 175.900 -0.033 0.000 0.992 218 Y CA -1.388 56.679 58.100 -0.055 0.000 1.100 218 Y CB 1.394 39.816 38.460 -0.063 0.000 1.192 218 Y HN 0.545 nan 8.280 nan 0.000 0.458 219 K N 1.444 121.921 120.400 0.129 0.000 2.138 219 K HA 0.202 4.520 4.320 -0.004 0.000 0.251 219 K C -0.237 176.398 176.600 0.059 0.000 1.015 219 K CA -0.808 55.527 56.287 0.081 0.000 0.917 219 K CB 1.030 33.573 32.500 0.071 0.000 1.021 219 K HN 0.697 nan 8.250 nan 0.000 0.485 220 E N 1.290 121.512 120.200 0.036 0.000 2.452 220 E HA -0.052 4.296 4.350 -0.004 0.000 0.261 220 E C -0.407 176.221 176.600 0.046 0.000 0.987 220 E CA -0.242 56.172 56.400 0.023 0.000 0.926 220 E CB 0.658 30.367 29.700 0.015 0.000 0.934 220 E HN 0.675 nan 8.360 nan 0.000 0.452 221 S N 2.764 118.499 115.700 0.059 0.000 2.624 221 S HA 0.390 4.858 4.470 -0.004 0.000 0.263 221 S C 0.659 175.329 174.600 0.118 0.000 1.287 221 S CA -0.524 57.735 58.200 0.098 0.000 0.990 221 S CB 1.375 64.655 63.200 0.134 0.000 0.950 221 S HN 0.596 nan 8.310 nan 0.000 0.561 222 G N -0.110 108.767 108.800 0.129 0.000 2.667 222 G HA2 0.267 4.225 3.960 -0.004 0.000 0.250 222 G HA3 0.267 4.225 3.960 -0.004 0.000 0.250 222 G C -0.410 174.599 174.900 0.181 0.000 1.212 222 G CA -0.697 44.478 45.100 0.125 0.000 0.874 222 G HN 0.828 nan 8.290 nan 0.000 0.561 223 E N -0.481 119.788 120.200 0.115 0.000 2.414 223 E HA 0.286 4.634 4.350 -0.004 0.000 0.263 223 E C -0.536 176.167 176.600 0.171 0.000 1.000 223 E CA 0.573 57.015 56.400 0.071 0.000 0.914 223 E CB 0.516 30.226 29.700 0.017 0.000 0.948 223 E HN 0.375 nan 8.360 nan 0.000 0.444 224 F N -0.478 119.489 119.950 0.027 0.000 2.626 224 F HA 0.527 5.051 4.527 -0.005 0.000 0.311 224 F C -0.142 175.675 175.800 0.029 0.000 1.088 224 F CA -1.145 56.874 58.000 0.031 0.000 0.949 224 F CB 0.753 39.776 39.000 0.038 0.000 1.322 224 F HN 0.299 nan 8.300 nan 0.000 0.461 234 S N 5.336 120.967 115.700 -0.116 0.000 2.475 234 S HA 0.867 5.335 4.470 -0.004 0.000 0.281 234 S C -0.381 174.060 174.600 -0.266 0.000 1.198 234 S CA -0.452 57.638 58.200 -0.183 0.000 1.063 234 S CB 0.776 63.910 63.200 -0.110 0.000 0.972 234 S HN 0.528 nan 8.310 nan 0.000 0.486 235 L N 2.055 122.971 121.223 -0.511 0.000 2.359 235 L HA 0.712 5.050 4.340 -0.004 0.000 0.256 235 L C 0.027 176.556 176.870 -0.569 0.000 1.026 235 L CA -0.918 53.591 54.840 -0.551 0.000 0.828 235 L CB 2.525 44.174 42.059 -0.684 0.000 1.406 235 L HN 0.668 nan 8.230 nan 0.000 0.413 236 T N -2.245 112.172 114.554 -0.227 0.000 2.916 236 T HA 0.655 5.003 4.350 -0.004 0.000 0.292 236 T C -0.644 174.137 174.700 0.134 0.000 1.064 236 T CA -0.770 61.342 62.100 0.020 0.000 1.011 236 T CB 1.817 70.700 68.868 0.024 0.000 1.152 236 T HN 0.197 nan 8.240 nan 0.000 0.510 237 I N 2.733 123.423 120.570 0.199 0.000 2.325 237 I HA 0.375 4.542 4.170 -0.004 0.000 0.291 237 I C -2.222 173.856 176.117 -0.064 0.000 1.019 237 I CA -2.995 58.314 61.300 0.015 0.000 1.302 237 I CB 0.462 38.388 38.000 -0.123 0.000 1.401 237 I HN 0.477 nan 8.210 nan 0.000 0.485 238 P HA 0.061 nan 4.420 nan 0.000 0.270 238 P C -0.205 177.049 177.300 -0.077 0.000 1.223 238 P CA -0.497 62.561 63.100 -0.070 0.000 0.785 238 P CB 0.695 32.355 31.700 -0.065 0.000 0.923 239 K N 1.015 121.392 120.400 -0.039 0.000 2.451 239 K HA 0.158 4.476 4.320 -0.004 0.000 0.280 239 K C -0.602 175.995 176.600 -0.006 0.000 1.020 239 K CA 0.404 56.685 56.287 -0.009 0.000 1.008 239 K CB -0.110 32.390 32.500 -0.000 0.000 0.917 239 K HN 0.379 nan 8.250 nan 0.000 0.478 240 T N 2.328 116.906 114.554 0.041 0.000 2.841 240 T HA 0.222 4.570 4.350 -0.004 0.000 0.283 240 T C -1.183 173.554 174.700 0.062 0.000 1.000 240 T CA -0.599 61.540 62.100 0.066 0.000 0.977 240 T CB 1.562 70.497 68.868 0.112 0.000 0.979 240 T HN 0.509 nan 8.240 nan 0.000 0.446 241 S N 2.873 118.585 115.700 0.019 0.000 2.561 241 S HA 0.733 5.201 4.470 -0.004 0.000 0.303 241 S C -0.885 173.689 174.600 -0.043 0.000 1.110 241 S CA -0.726 57.448 58.200 -0.042 0.000 1.034 241 S CB 0.265 63.445 63.200 -0.034 0.000 1.010 241 S HN 0.570 nan 8.310 nan 0.000 0.482 242 I N 4.667 125.166 120.570 -0.118 0.000 2.433 242 I HA 0.573 4.740 4.170 -0.004 0.000 0.292 242 I C -0.031 175.959 176.117 -0.212 0.000 1.001 242 I CA -0.748 60.476 61.300 -0.127 0.000 1.119 242 I CB 1.869 39.792 38.000 -0.130 0.000 1.289 242 I HN 0.465 nan 8.210 nan 0.000 0.438 243 R N 4.537 124.940 120.500 -0.160 0.000 2.621 243 R HA 0.583 4.920 4.340 -0.004 0.000 0.292 243 R C -1.075 175.120 176.300 -0.175 0.000 0.969 243 R CA -0.851 55.115 56.100 -0.222 0.000 0.887 243 R CB 2.964 33.263 30.300 -0.002 0.000 1.180 243 R HN 0.583 nan 8.270 nan 0.000 0.450 244 E N 2.590 122.574 120.200 -0.359 0.000 2.275 244 E HA 0.313 4.661 4.350 -0.004 0.000 0.270 244 E C -1.629 174.832 176.600 -0.230 0.000 0.882 244 E CA -0.636 55.665 56.400 -0.166 0.000 0.758 244 E CB 1.404 31.024 29.700 -0.134 0.000 1.195 244 E HN 0.439 nan 8.360 nan 0.000 0.419 245 Y N 1.348 121.548 120.300 -0.166 0.000 2.409 245 Y HA 0.744 5.293 4.550 -0.003 0.000 0.343 245 Y C 0.606 176.215 175.900 -0.486 0.000 0.973 245 Y CA -0.297 57.660 58.100 -0.238 0.000 1.064 245 Y CB 2.542 40.942 38.460 -0.099 0.000 1.207 245 Y HN 0.641 nan 8.280 nan 0.000 0.452 246 G N 1.615 109.891 108.800 -0.873 0.000 2.600 246 G HA2 0.568 4.525 3.960 -0.004 0.000 0.293 246 G HA3 0.568 4.525 3.960 -0.004 0.000 0.293 246 G C -2.469 171.962 174.900 -0.781 0.000 1.408 246 G CA -0.888 43.653 45.100 -0.932 0.000 0.782 246 G HN 0.590 nan 8.290 nan 0.000 0.482 247 L N 0.403 121.482 121.223 -0.240 0.000 2.356 247 L HA 0.768 5.106 4.340 -0.004 0.000 0.277 247 L C 0.014 177.043 176.870 0.265 0.000 0.996 247 L CA -0.930 53.928 54.840 0.030 0.000 0.822 247 L CB 1.742 43.819 42.059 0.029 0.000 1.256 247 L HN 0.631 nan 8.230 nan 0.000 0.413 248 R N 3.870 124.585 120.500 0.358 0.000 2.532 248 R HA 0.788 5.126 4.340 -0.004 0.000 0.295 248 R C -1.860 174.537 176.300 0.162 0.000 0.968 248 R CA -0.508 55.758 56.100 0.277 0.000 0.916 248 R CB 1.861 32.271 30.300 0.183 0.000 1.124 248 R HN 0.466 nan 8.270 nan 0.000 0.463 249 V N 2.891 122.885 119.914 0.133 0.000 2.588 249 V HA 0.743 4.861 4.120 -0.004 0.000 0.304 249 V C 0.016 176.165 176.094 0.091 0.000 1.042 249 V CA -0.597 61.758 62.300 0.093 0.000 0.877 249 V CB 1.878 33.748 31.823 0.078 0.000 0.996 249 V HN 0.983 nan 8.190 nan 0.000 0.425 250 G N 3.370 112.201 108.800 0.051 0.000 2.660 250 G HA2 0.794 4.751 3.960 -0.004 0.000 0.294 250 G HA3 0.794 4.751 3.960 -0.004 0.000 0.294 250 G C -1.516 173.356 174.900 -0.047 0.000 1.369 250 G CA -0.652 44.469 45.100 0.035 0.000 0.912 250 G HN 0.589 nan 8.290 nan 0.000 0.479 251 I N 0.778 121.279 120.570 -0.115 0.000 2.362 251 I HA 0.371 4.539 4.170 -0.004 0.000 0.289 251 I C -0.020 175.852 176.117 -0.408 0.000 0.994 251 I CA -0.634 60.488 61.300 -0.297 0.000 1.158 251 I CB 2.120 39.869 38.000 -0.418 0.000 1.315 251 I HN 0.223 nan 8.210 nan 0.000 0.451 252 K N 6.855 127.047 120.400 -0.347 0.000 2.316 252 K HA 0.501 4.818 4.320 -0.004 0.000 0.267 252 K C -0.957 175.499 176.600 -0.240 0.000 1.025 252 K CA -0.417 55.746 56.287 -0.206 0.000 0.896 252 K CB 0.755 33.216 32.500 -0.065 0.000 1.124 252 K HN 0.283 nan 8.250 nan 0.000 0.451 253 F N 0.000 120.010 119.950 0.099 0.000 2.286 253 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 253 F CA 0.000 58.059 58.000 0.097 0.000 1.383 253 F CB 0.000 39.087 39.000 0.145 0.000 1.145 253 F HN 0.000 nan 8.300 nan 0.000 0.574