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 1ny1_1_B DATA FIRST_RESID 24 DATA SEQUENCE VPNEPINWGF KRSVNHQPPD AGKQLNSLIE KYDAFYLGNT KEKTIYLTFD DATA SEQUENCE NGYENGYTPK VLDVLKKHRV TGTFFVTGHF VKDQPQLIKR XSDEGHIIGN DATA SEQUENCE HSFHHPDLTT KTADQIQDEL DSVNEEVYKI TGKQDNLYLR PPRGVFSEYV DATA SEQUENCE LKETKRLGYQ TVFWSVAFVD WKINNQKGKK YAYDHXIKQA HPGAIYLLHT DATA SEQUENCE VSRDNAEALD DAITDLKKQG YTFKSIDDLX FEKE 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.155 176.094 0.101 0.000 1.182 24 V CA 0.000 62.377 62.300 0.129 0.000 1.235 24 V CB 0.000 31.925 31.823 0.170 0.000 1.184 25 P HA 0.299 nan 4.420 nan 0.000 0.274 25 P C -0.317 177.021 177.300 0.064 0.000 1.231 25 P CA -0.246 62.884 63.100 0.050 0.000 0.790 25 P CB 1.278 33.002 31.700 0.039 0.000 0.951 26 N N 0.711 119.418 118.700 0.012 0.000 2.458 26 N HA 0.016 4.744 4.740 -0.020 0.000 0.274 26 N C -0.327 175.178 175.510 -0.009 0.000 1.242 26 N CA -0.220 52.841 53.050 0.019 0.000 0.904 26 N CB 0.282 38.699 38.487 -0.118 0.000 1.206 26 N HN 0.342 nan 8.380 nan 0.000 0.510 27 E N 1.835 122.025 120.200 -0.017 0.000 2.217 27 E HA 0.214 4.552 4.350 -0.020 0.000 0.279 27 E C -2.429 174.120 176.600 -0.085 0.000 1.068 27 E CA -2.053 54.319 56.400 -0.047 0.000 0.882 27 E CB 0.685 30.358 29.700 -0.045 0.000 1.039 27 E HN 0.185 nan 8.360 nan 0.000 0.418 28 P HA 0.024 nan 4.420 nan 0.000 0.262 28 P C -0.753 176.420 177.300 -0.212 0.000 1.182 28 P CA 0.668 63.693 63.100 -0.125 0.000 0.761 28 P CB 0.348 32.000 31.700 -0.079 0.000 0.795 29 I N 3.008 123.355 120.570 -0.372 0.000 2.533 29 I HA 0.275 4.433 4.170 -0.020 0.000 0.290 29 I C -0.194 175.655 176.117 -0.447 0.000 1.056 29 I CA -0.731 60.257 61.300 -0.520 0.000 1.057 29 I CB 2.273 39.716 38.000 -0.928 0.000 1.240 29 I HN 0.165 nan 8.210 nan 0.000 0.423 30 N N 5.382 123.954 118.700 -0.214 0.000 2.419 30 N HA 0.192 4.920 4.740 -0.020 0.000 0.277 30 N C -0.936 174.589 175.510 0.026 0.000 1.006 30 N CA -0.520 52.516 53.050 -0.023 0.000 0.923 30 N CB 1.527 39.997 38.487 -0.028 0.000 1.140 30 N HN 0.552 nan 8.380 nan 0.000 0.488 31 W N 3.369 124.700 121.300 0.052 0.000 2.397 31 W HA 0.388 5.034 4.660 -0.023 0.000 0.327 31 W C -0.165 176.220 176.519 -0.223 0.000 1.421 31 W CA 0.035 57.273 57.345 -0.179 0.000 1.288 31 W CB 0.252 29.437 29.460 -0.460 0.000 1.312 31 W HN 0.539 nan 8.180 nan 0.000 0.559 32 G N 5.119 113.210 108.800 -1.182 0.000 2.623 32 G HA2 0.729 4.677 3.960 -0.020 0.000 0.290 32 G HA3 0.729 4.677 3.960 -0.020 0.000 0.290 32 G C -2.032 172.312 174.900 -0.928 0.000 1.437 32 G CA -0.851 43.695 45.100 -0.923 0.000 0.798 32 G HN 0.721 nan 8.290 nan 0.000 0.488 33 F N -2.028 117.576 119.950 -0.576 0.000 2.769 33 F HA 0.625 5.141 4.527 -0.020 0.000 0.313 33 F C -0.836 174.832 175.800 -0.220 0.000 1.146 33 F CA -1.595 56.135 58.000 -0.451 0.000 0.934 33 F CB 0.969 39.659 39.000 -0.517 0.000 1.283 33 F HN 0.446 nan 8.300 nan 0.000 0.443 34 K N 2.393 122.810 120.400 0.029 0.000 2.368 34 K HA 0.341 4.650 4.320 -0.020 0.000 0.282 34 K C -0.038 176.688 176.600 0.210 0.000 1.035 34 K CA -0.610 55.693 56.287 0.027 0.000 0.973 34 K CB 0.766 33.274 32.500 0.013 0.000 0.957 34 K HN 0.639 nan 8.250 nan 0.000 0.474 35 R N 0.949 121.535 120.500 0.143 0.000 2.758 35 R HA -0.057 4.272 4.340 -0.020 0.000 0.263 35 R C 0.542 176.948 176.300 0.177 0.000 1.010 35 R CA 0.112 56.356 56.100 0.241 0.000 1.114 35 R CB 0.287 30.677 30.300 0.149 0.000 0.985 35 R HN 0.538 nan 8.270 nan 0.000 0.439 36 S N 1.250 117.059 115.700 0.181 0.000 2.549 36 S HA 0.213 4.671 4.470 -0.020 0.000 0.286 36 S C -0.041 174.585 174.600 0.044 0.000 1.314 36 S CA -0.843 57.398 58.200 0.067 0.000 1.062 36 S CB 0.310 63.577 63.200 0.111 0.000 0.865 36 S HN 0.392 nan 8.310 nan 0.000 0.498 37 V N 2.412 122.325 119.914 -0.002 0.000 2.823 37 V HA 0.608 4.716 4.120 -0.020 0.000 0.312 37 V C 0.286 176.340 176.094 -0.066 0.000 1.072 37 V CA -0.973 61.303 62.300 -0.040 0.000 0.937 37 V CB 0.881 32.690 31.823 -0.024 0.000 1.013 37 V HN 1.083 nan 8.190 nan 0.000 0.430 38 N N 1.419 120.032 118.700 -0.145 0.000 2.714 38 N HA -0.241 4.487 4.740 -0.020 0.000 0.250 38 N C 0.026 175.517 175.510 -0.033 0.000 1.117 38 N CA 0.950 53.925 53.050 -0.124 0.000 0.719 38 N CB -1.538 36.933 38.487 -0.026 0.000 1.081 38 N HN 1.196 nan 8.380 nan 0.000 0.557 39 H N -2.506 116.619 119.070 0.092 0.000 2.820 39 H HA -0.175 4.370 4.556 -0.020 0.000 0.295 39 H C -0.345 175.074 175.328 0.152 0.000 1.187 39 H CA 0.929 57.069 56.048 0.154 0.000 1.144 39 H CB -0.715 29.140 29.762 0.155 0.000 1.354 39 H HN 0.336 nan 8.280 nan 0.000 0.395 40 Q N 0.239 120.120 119.800 0.135 0.000 2.274 40 Q HA 0.330 4.658 4.340 -0.020 0.000 0.260 40 Q C -2.413 173.512 176.000 -0.125 0.000 0.974 40 Q CA -2.214 53.621 55.803 0.053 0.000 0.876 40 Q CB 1.512 30.263 28.738 0.022 0.000 1.297 40 Q HN 0.097 nan 8.270 nan 0.000 0.446 41 P HA 0.029 nan 4.420 nan 0.000 0.264 41 P C -2.146 174.993 177.300 -0.270 0.000 1.193 41 P CA -0.473 62.374 63.100 -0.422 0.000 0.763 41 P CB 0.018 31.658 31.700 -0.099 0.000 0.810 42 P HA 0.173 nan 4.420 nan 0.000 0.275 42 P C -0.969 176.353 177.300 0.037 0.000 1.266 42 P CA 0.185 63.232 63.100 -0.089 0.000 0.793 42 P CB 0.709 32.366 31.700 -0.072 0.000 1.074 43 D N -1.706 118.732 120.400 0.064 0.000 2.896 43 D HA 0.468 5.097 4.640 -0.020 0.000 0.241 43 D C 0.326 176.631 176.300 0.009 0.000 1.188 43 D CA -0.728 53.344 54.000 0.121 0.000 0.879 43 D CB 1.298 42.145 40.800 0.080 0.000 1.553 43 D HN 0.228 nan 8.370 nan 0.000 0.515 44 A N 2.739 125.512 122.820 -0.078 0.000 2.238 44 A HA 0.587 4.895 4.320 -0.020 0.000 0.208 44 A C 1.139 178.633 177.584 -0.150 0.000 1.177 44 A CA 0.781 52.642 52.037 -0.293 0.000 0.804 44 A CB -0.780 17.826 19.000 -0.657 0.000 0.823 44 A HN 1.101 nan 8.150 nan 0.000 0.482 45 G N -1.014 107.766 108.800 -0.033 0.000 2.629 45 G HA2 -0.113 3.835 3.960 -0.020 0.000 0.686 45 G HA3 -0.113 3.835 3.960 -0.020 0.000 0.686 45 G C 0.163 175.079 174.900 0.027 0.000 1.232 45 G CA -0.139 44.953 45.100 -0.014 0.000 0.803 45 G HN 0.166 nan 8.290 nan 0.000 0.638 46 K N -0.067 120.350 120.400 0.028 0.000 2.209 46 K HA -0.121 4.187 4.320 -0.020 0.000 0.204 46 K C 2.475 179.105 176.600 0.049 0.000 1.048 46 K CA 1.705 58.018 56.287 0.044 0.000 0.940 46 K CB 0.062 32.580 32.500 0.030 0.000 0.729 46 K HN 0.571 nan 8.250 nan 0.000 0.451 47 Q N 1.016 120.835 119.800 0.032 0.000 2.016 47 Q HA -0.094 4.234 4.340 -0.020 0.000 0.200 47 Q C 2.067 178.110 176.000 0.071 0.000 0.978 47 Q CA 1.099 56.925 55.803 0.038 0.000 0.833 47 Q CB 0.084 28.829 28.738 0.011 0.000 0.895 47 Q HN 0.283 nan 8.270 nan 0.000 0.427 48 L N 0.473 121.733 121.223 0.061 0.000 2.109 48 L HA -0.148 4.180 4.340 -0.020 0.000 0.207 48 L C 2.036 179.020 176.870 0.190 0.000 1.086 48 L CA 1.070 55.984 54.840 0.123 0.000 0.760 48 L CB -0.454 41.629 42.059 0.040 0.000 0.910 48 L HN 0.355 nan 8.230 nan 0.000 0.437 49 N N -0.747 118.057 118.700 0.173 0.000 2.104 49 N HA -0.174 4.554 4.740 -0.020 0.000 0.190 49 N C 1.891 177.505 175.510 0.173 0.000 1.024 49 N CA 1.410 54.594 53.050 0.222 0.000 0.853 49 N CB -0.010 38.589 38.487 0.186 0.000 1.008 49 N HN 0.205 nan 8.380 nan 0.000 0.424 50 S N 1.001 116.779 115.700 0.130 0.000 2.368 50 S HA -0.070 4.388 4.470 -0.020 0.000 0.224 50 S C 1.879 176.555 174.600 0.126 0.000 1.029 50 S CA 0.566 58.828 58.200 0.103 0.000 0.988 50 S CB -0.225 63.021 63.200 0.076 0.000 0.838 50 S HN 0.213 nan 8.310 nan 0.000 0.462 51 L N 1.338 122.668 121.223 0.179 0.000 2.056 51 L HA 0.028 4.357 4.340 -0.020 0.000 0.207 51 L C 1.843 178.905 176.870 0.321 0.000 1.078 51 L CA 1.430 56.429 54.840 0.266 0.000 0.749 51 L CB -0.592 41.648 42.059 0.303 0.000 0.901 51 L HN 0.135 nan 8.230 nan 0.000 0.433 52 I N -0.054 120.684 120.570 0.280 0.000 2.142 52 I HA -0.243 3.915 4.170 -0.020 0.000 0.240 52 I C 2.525 178.775 176.117 0.222 0.000 1.078 52 I CA 1.547 63.010 61.300 0.272 0.000 1.343 52 I CB -0.591 37.584 38.000 0.293 0.000 1.046 52 I HN 0.369 nan 8.210 nan 0.000 0.405 53 E N 0.763 121.064 120.200 0.170 0.000 2.204 53 E HA -0.251 4.087 4.350 -0.020 0.000 0.195 53 E C 2.146 178.768 176.600 0.037 0.000 0.990 53 E CA 1.320 57.783 56.400 0.105 0.000 0.821 53 E CB -0.274 29.474 29.700 0.079 0.000 0.750 53 E HN 0.354 nan 8.360 nan 0.000 0.477 54 K N -1.108 119.289 120.400 -0.005 0.000 2.211 54 K HA -0.125 4.184 4.320 -0.020 0.000 0.203 54 K C 0.426 176.767 176.600 -0.432 0.000 1.050 54 K CA 1.058 57.206 56.287 -0.231 0.000 0.945 54 K CB -0.006 32.305 32.500 -0.315 0.000 0.732 54 K HN 0.227 nan 8.250 nan 0.000 0.451 55 Y N 0.607 120.957 120.300 0.083 0.000 2.660 55 Y HA 0.150 4.689 4.550 -0.018 0.000 0.254 55 Y C -0.240 175.701 175.900 0.069 0.000 1.176 55 Y CA -0.481 57.661 58.100 0.070 0.000 1.195 55 Y CB 0.733 39.235 38.460 0.070 0.000 1.190 55 Y HN 0.135 nan 8.280 nan 0.000 0.535 56 D N -1.471 119.026 120.400 0.161 0.000 2.837 56 D HA -0.214 4.414 4.640 -0.020 0.000 0.195 56 D C 0.825 177.267 176.300 0.235 0.000 1.033 56 D CA 1.092 55.193 54.000 0.168 0.000 1.021 56 D CB -1.243 39.646 40.800 0.148 0.000 1.101 56 D HN 0.352 nan 8.370 nan 0.000 0.431 57 A N 0.059 122.984 122.820 0.175 0.000 2.409 57 A HA 0.478 4.786 4.320 -0.020 0.000 0.246 57 A C 0.303 177.985 177.584 0.163 0.000 1.099 57 A CA 0.680 52.732 52.037 0.025 0.000 0.789 57 A CB 0.138 19.118 19.000 -0.034 0.000 1.053 57 A HN 0.473 nan 8.150 nan 0.000 0.503 58 F N -3.747 116.200 119.950 -0.004 0.000 2.719 58 F HA 0.546 5.062 4.527 -0.018 0.000 0.309 58 F C -0.454 175.366 175.800 0.033 0.000 1.138 58 F CA -0.883 57.125 58.000 0.013 0.000 0.943 58 F CB 0.902 39.853 39.000 -0.082 0.000 1.304 58 F HN 0.563 nan 8.300 nan 0.000 0.445 59 Y N -0.138 120.230 120.300 0.114 0.000 2.610 59 Y HA 0.747 5.286 4.550 -0.018 0.000 0.254 59 Y C -1.176 174.813 175.900 0.148 0.000 1.110 59 Y CA -0.657 57.448 58.100 0.009 0.000 1.238 59 Y CB 0.392 38.803 38.460 -0.082 0.000 1.322 59 Y HN 0.419 nan 8.280 nan 0.000 0.547 60 L N 0.497 121.643 121.223 -0.127 0.000 2.376 60 L HA 0.837 5.165 4.340 -0.020 0.000 0.258 60 L C 0.404 177.198 176.870 -0.128 0.000 1.013 60 L CA -1.004 53.771 54.840 -0.108 0.000 0.822 60 L CB 2.297 44.184 42.059 -0.287 0.000 1.388 60 L HN 0.251 nan 8.230 nan 0.000 0.413 61 G N -0.447 108.303 108.800 -0.084 0.000 2.945 61 G HA2 0.118 4.066 3.960 -0.020 0.000 0.156 61 G HA3 0.118 4.066 3.960 -0.020 0.000 0.156 61 G C -0.555 174.342 174.900 -0.005 0.000 1.375 61 G CA -0.539 44.415 45.100 -0.243 0.000 1.039 61 G HN 0.660 nan 8.290 nan 0.000 0.586 62 N N 0.471 119.259 118.700 0.148 0.000 2.402 62 N HA 0.137 4.865 4.740 -0.020 0.000 0.259 62 N C 1.407 176.978 175.510 0.102 0.000 1.167 62 N CA 0.242 53.346 53.050 0.089 0.000 0.949 62 N CB 0.493 39.038 38.487 0.097 0.000 1.212 62 N HN 0.404 nan 8.380 nan 0.000 0.493 63 T N 0.471 115.064 114.554 0.065 0.000 3.160 63 T HA 0.050 4.388 4.350 -0.020 0.000 0.257 63 T C 1.092 175.820 174.700 0.048 0.000 1.147 63 T CA 0.411 62.558 62.100 0.078 0.000 1.064 63 T CB 0.078 68.982 68.868 0.060 0.000 0.949 63 T HN 0.323 nan 8.240 nan 0.000 0.526 64 K N 1.738 122.154 120.400 0.026 0.000 2.444 64 K HA 0.200 4.509 4.320 -0.020 0.000 0.193 64 K C 0.704 177.301 176.600 -0.005 0.000 1.024 64 K CA 0.215 56.507 56.287 0.008 0.000 1.077 64 K CB 0.068 32.568 32.500 0.000 0.000 0.833 64 K HN 0.882 nan 8.250 nan 0.000 0.517 65 E N -0.808 119.391 120.200 -0.002 0.000 2.367 65 E HA 0.290 4.628 4.350 -0.020 0.000 0.273 65 E C -1.055 175.513 176.600 -0.053 0.000 0.903 65 E CA -0.920 55.459 56.400 -0.036 0.000 0.764 65 E CB 1.410 31.090 29.700 -0.033 0.000 1.252 65 E HN -0.277 nan 8.360 nan 0.000 0.446 66 K N 1.656 121.978 120.400 -0.129 0.000 2.243 66 K HA 0.145 4.453 4.320 -0.020 0.000 0.232 66 K C -1.012 175.523 176.600 -0.108 0.000 1.237 66 K CA 0.362 56.514 56.287 -0.225 0.000 1.161 66 K CB -0.150 32.050 32.500 -0.500 0.000 1.505 66 K HN 0.416 nan 8.250 nan 0.000 0.271 67 T N 2.132 116.648 114.554 -0.064 0.000 2.893 67 T HA 0.527 4.865 4.350 -0.020 0.000 0.291 67 T C -0.370 174.061 174.700 -0.448 0.000 1.028 67 T CA -0.592 61.339 62.100 -0.283 0.000 0.995 67 T CB 1.438 70.090 68.868 -0.361 0.000 1.051 67 T HN 0.207 nan 8.240 nan 0.000 0.470 68 I N 2.115 122.230 120.570 -0.758 0.000 2.608 68 I HA 0.451 4.609 4.170 -0.020 0.000 0.295 68 I C -1.436 174.274 176.117 -0.678 0.000 1.049 68 I CA -1.109 59.752 61.300 -0.731 0.000 1.063 68 I CB 2.123 39.535 38.000 -0.979 0.000 1.248 68 I HN 0.630 nan 8.210 nan 0.000 0.424 69 Y N 5.528 125.771 120.300 -0.095 0.000 2.328 69 Y HA 0.506 5.045 4.550 -0.019 0.000 0.333 69 Y C -0.336 175.551 175.900 -0.021 0.000 0.958 69 Y CA -0.728 57.369 58.100 -0.006 0.000 1.167 69 Y CB 1.237 39.712 38.460 0.025 0.000 1.151 69 Y HN 0.226 nan 8.280 nan 0.000 0.470 70 L N 4.534 125.801 121.223 0.073 0.000 2.305 70 L HA 0.583 4.911 4.340 -0.020 0.000 0.281 70 L C 0.277 177.014 176.870 -0.223 0.000 1.085 70 L CA -0.373 54.389 54.840 -0.130 0.000 0.813 70 L CB 1.174 43.127 42.059 -0.177 0.000 1.157 70 L HN 0.747 nan 8.230 nan 0.000 0.436 71 T N -0.655 113.652 114.554 -0.411 0.000 2.906 71 T HA 0.752 5.090 4.350 -0.020 0.000 0.295 71 T C -0.790 173.458 174.700 -0.754 0.000 1.075 71 T CA -0.653 61.243 62.100 -0.339 0.000 1.005 71 T CB 1.793 70.688 68.868 0.046 0.000 1.136 71 T HN 0.165 nan 8.240 nan 0.000 0.498 72 F N -0.049 119.708 119.950 -0.321 0.000 2.599 72 F HA 0.605 5.120 4.527 -0.020 0.000 0.311 72 F C -0.579 175.062 175.800 -0.264 0.000 1.076 72 F CA -0.978 56.805 58.000 -0.362 0.000 0.937 72 F CB 2.124 40.851 39.000 -0.454 0.000 1.282 72 F HN 0.489 nan 8.300 nan 0.000 0.460 73 D N 1.475 121.736 120.400 -0.231 0.000 2.308 73 D HA 0.321 4.949 4.640 -0.020 0.000 0.242 73 D C -0.927 175.272 176.300 -0.169 0.000 1.059 73 D CA -0.449 53.378 54.000 -0.288 0.000 0.830 73 D CB 1.168 41.713 40.800 -0.424 0.000 1.161 73 D HN 0.361 nan 8.370 nan 0.000 0.494 74 N N 1.318 119.886 118.700 -0.219 0.000 2.573 74 N HA 0.284 5.012 4.740 -0.020 0.000 0.262 74 N C 0.509 175.845 175.510 -0.290 0.000 1.029 74 N CA -0.312 52.459 53.050 -0.467 0.000 0.882 74 N CB 2.129 39.927 38.487 -1.148 0.000 1.204 74 N HN 0.486 nan 8.380 nan 0.000 0.519 75 G N 0.793 109.563 108.800 -0.051 0.000 2.709 75 G HA2 0.079 4.027 3.960 -0.020 0.000 0.208 75 G HA3 0.079 4.027 3.960 -0.020 0.000 0.208 75 G C -0.060 175.133 174.900 0.489 0.000 1.129 75 G CA 0.584 45.795 45.100 0.186 0.000 0.793 75 G HN 0.567 nan 8.290 nan 0.000 0.524 76 Y N -1.534 118.972 120.300 0.343 0.000 2.689 76 Y HA 0.765 5.303 4.550 -0.020 0.000 0.333 76 Y C -1.426 174.705 175.900 0.386 0.000 1.208 76 Y CA -2.223 56.122 58.100 0.407 0.000 1.055 76 Y CB 1.043 39.686 38.460 0.305 0.000 1.304 76 Y HN -0.094 nan 8.280 nan 0.000 0.455 77 E N 0.926 121.345 120.200 0.366 0.000 2.166 77 E HA 0.355 4.693 4.350 -0.020 0.000 0.275 77 E C -1.098 175.615 176.600 0.188 0.000 0.941 77 E CA -0.395 56.131 56.400 0.209 0.000 0.784 77 E CB 1.298 31.052 29.700 0.091 0.000 1.115 77 E HN 0.682 nan 8.360 nan 0.000 0.399 78 N N 2.605 121.357 118.700 0.086 0.000 2.238 78 N HA 0.224 4.952 4.740 -0.020 0.000 0.235 78 N C 0.293 175.651 175.510 -0.254 0.000 1.209 78 N CA 0.632 53.708 53.050 0.044 0.000 0.879 78 N CB 0.701 39.293 38.487 0.174 0.000 1.136 78 N HN 0.658 nan 8.380 nan 0.000 0.517 79 G N -0.158 108.497 108.800 -0.243 0.000 2.176 79 G HA2 -0.286 3.662 3.960 -0.020 0.000 0.232 79 G HA3 -0.286 3.662 3.960 -0.020 0.000 0.232 79 G C 0.256 174.901 174.900 -0.424 0.000 0.986 79 G CA 0.393 45.262 45.100 -0.386 0.000 0.643 79 G HN 0.361 nan 8.290 nan 0.000 0.522 80 Y N 0.446 120.769 120.300 0.039 0.000 2.442 80 Y HA 0.267 4.805 4.550 -0.020 0.000 0.250 80 Y C 2.658 178.566 175.900 0.012 0.000 1.113 80 Y CA 0.933 59.053 58.100 0.032 0.000 1.273 80 Y CB -0.176 38.315 38.460 0.051 0.000 1.138 80 Y HN 0.199 nan 8.280 nan 0.000 0.522 81 T N 1.249 115.872 114.554 0.115 0.000 2.788 81 T HA -0.109 4.230 4.350 -0.020 0.000 0.268 81 T C -0.645 174.043 174.700 -0.020 0.000 1.044 81 T CA 1.386 63.505 62.100 0.031 0.000 1.139 81 T CB -1.045 67.841 68.868 0.031 0.000 0.867 81 T HN 0.191 nan 8.240 nan 0.000 0.454 82 P HA -0.032 nan 4.420 nan 0.000 0.215 82 P C 1.428 178.728 177.300 0.001 0.000 1.153 82 P CA 1.128 64.213 63.100 -0.024 0.000 0.853 82 P CB 0.017 31.705 31.700 -0.020 0.000 0.788 83 K N -0.730 119.699 120.400 0.047 0.000 2.097 83 K HA -0.057 4.251 4.320 -0.020 0.000 0.205 83 K C 1.901 178.530 176.600 0.049 0.000 1.050 83 K CA 1.003 57.328 56.287 0.063 0.000 0.938 83 K CB -0.678 31.891 32.500 0.115 0.000 0.718 83 K HN -0.014 nan 8.250 nan 0.000 0.442 84 V N 1.786 121.723 119.914 0.039 0.000 2.343 84 V HA -0.233 3.876 4.120 -0.020 0.000 0.247 84 V C 2.150 178.227 176.094 -0.028 0.000 1.051 84 V CA 1.536 63.842 62.300 0.010 0.000 1.036 84 V CB -0.355 31.441 31.823 -0.044 0.000 0.654 84 V HN 0.280 nan 8.190 nan 0.000 0.451 85 L N -0.297 120.883 121.223 -0.072 0.000 2.083 85 L HA -0.172 4.156 4.340 -0.020 0.000 0.209 85 L C 2.360 179.243 176.870 0.022 0.000 1.083 85 L CA 1.453 56.250 54.840 -0.071 0.000 0.752 85 L CB -0.691 41.294 42.059 -0.123 0.000 0.899 85 L HN 0.340 nan 8.230 nan 0.000 0.433 86 D N -0.406 120.003 120.400 0.016 0.000 2.117 86 D HA -0.144 4.484 4.640 -0.020 0.000 0.197 86 D C 2.336 178.655 176.300 0.033 0.000 0.987 86 D CA 1.079 55.093 54.000 0.023 0.000 0.829 86 D CB -0.163 40.646 40.800 0.015 0.000 0.961 86 D HN 0.100 nan 8.370 nan 0.000 0.460 87 V N 1.132 121.078 119.914 0.052 0.000 2.295 87 V HA -0.202 3.906 4.120 -0.020 0.000 0.246 87 V C 2.658 178.833 176.094 0.134 0.000 1.049 87 V CA 1.100 63.454 62.300 0.090 0.000 1.024 87 V CB -0.455 31.440 31.823 0.120 0.000 0.648 87 V HN 0.193 nan 8.190 nan 0.000 0.447 88 L N -0.203 121.098 121.223 0.130 0.000 2.083 88 L HA -0.228 4.101 4.340 -0.020 0.000 0.209 88 L C 2.566 179.537 176.870 0.168 0.000 1.083 88 L CA 1.966 56.912 54.840 0.176 0.000 0.752 88 L CB -0.606 41.599 42.059 0.242 0.000 0.899 88 L HN 0.328 nan 8.230 nan 0.000 0.433 89 K N 0.824 121.303 120.400 0.131 0.000 2.025 89 K HA -0.239 4.069 4.320 -0.020 0.000 0.207 89 K C 2.241 178.851 176.600 0.017 0.000 1.049 89 K CA 1.464 57.795 56.287 0.074 0.000 0.933 89 K CB -0.002 32.530 32.500 0.053 0.000 0.714 89 K HN 0.051 nan 8.250 nan 0.000 0.438 90 K N -0.348 120.034 120.400 -0.029 0.000 2.103 90 K HA -0.187 4.121 4.320 -0.020 0.000 0.207 90 K C 1.494 177.978 176.600 -0.194 0.000 1.048 90 K CA 1.565 57.769 56.287 -0.139 0.000 0.930 90 K CB -0.041 32.320 32.500 -0.231 0.000 0.716 90 K HN 0.353 nan 8.250 nan 0.000 0.444 91 H N 0.055 119.123 119.070 -0.004 0.000 2.539 91 H HA 0.161 4.705 4.556 -0.020 0.000 0.269 91 H C 0.056 175.381 175.328 -0.005 0.000 0.980 91 H CA 0.253 56.290 56.048 -0.019 0.000 1.152 91 H CB 0.504 30.221 29.762 -0.074 0.000 1.407 91 H HN 0.132 nan 8.280 nan 0.000 0.564 92 R N 0.392 120.946 120.500 0.090 0.000 3.422 92 R HA -0.126 4.202 4.340 -0.020 0.000 0.267 92 R C -0.941 175.407 176.300 0.079 0.000 1.074 92 R CA 0.159 56.297 56.100 0.064 0.000 0.718 92 R CB -2.361 27.970 30.300 0.051 0.000 1.157 92 R HN 0.041 nan 8.270 nan 0.000 0.440 93 V N 0.565 120.538 119.914 0.099 0.000 2.513 93 V HA 0.371 4.479 4.120 -0.020 0.000 0.299 93 V C 0.748 176.943 176.094 0.167 0.000 1.035 93 V CA -0.451 61.906 62.300 0.094 0.000 0.889 93 V CB 2.335 34.142 31.823 -0.027 0.000 0.988 93 V HN 0.149 nan 8.190 nan 0.000 0.440 94 T N 3.762 118.413 114.554 0.162 0.000 2.749 94 T HA 0.593 4.931 4.350 -0.020 0.000 0.287 94 T C 0.385 175.278 174.700 0.321 0.000 0.970 94 T CA -0.181 62.060 62.100 0.234 0.000 0.980 94 T CB 1.242 70.175 68.868 0.110 0.000 0.924 94 T HN 0.945 nan 8.240 nan 0.000 0.456 95 G N 1.582 110.709 108.800 0.546 0.000 2.471 95 G HA2 0.596 4.544 3.960 -0.020 0.000 0.332 95 G HA3 0.596 4.544 3.960 -0.020 0.000 0.332 95 G C -0.765 174.185 174.900 0.084 0.000 1.176 95 G CA -0.573 44.647 45.100 0.200 0.000 0.949 95 G HN 0.571 nan 8.290 nan 0.000 0.488 96 T N 0.892 115.367 114.554 -0.131 0.000 2.815 96 T HA 0.428 4.766 4.350 -0.020 0.000 0.289 96 T C -1.113 173.374 174.700 -0.356 0.000 1.000 96 T CA -0.031 61.964 62.100 -0.175 0.000 0.958 96 T CB 0.507 69.245 68.868 -0.218 0.000 0.944 96 T HN 0.261 nan 8.240 nan 0.000 0.442 97 F N 2.950 122.797 119.950 -0.172 0.000 2.361 97 F HA 0.490 5.005 4.527 -0.020 0.000 0.364 97 F C -0.103 175.504 175.800 -0.322 0.000 1.117 97 F CA -1.163 56.738 58.000 -0.164 0.000 1.071 97 F CB 0.585 39.468 39.000 -0.195 0.000 1.188 97 F HN 0.493 nan 8.300 nan 0.000 0.464 98 F N 3.952 123.889 119.950 -0.021 0.000 2.404 98 F HA 0.400 4.916 4.527 -0.018 0.000 0.359 98 F C 0.340 176.081 175.800 -0.097 0.000 1.134 98 F CA -0.890 57.060 58.000 -0.083 0.000 1.160 98 F CB 0.558 39.386 39.000 -0.286 0.000 1.186 98 F HN 0.210 nan 8.300 nan 0.000 0.526 99 V N 0.618 120.607 119.914 0.125 0.000 2.713 99 V HA 0.803 4.911 4.120 -0.020 0.000 0.307 99 V C 0.089 176.306 176.094 0.205 0.000 1.052 99 V CA -0.637 61.720 62.300 0.094 0.000 0.967 99 V CB 1.344 33.237 31.823 0.117 0.000 1.019 99 V HN 0.694 nan 8.190 nan 0.000 0.459 100 T N 0.849 115.510 114.554 0.179 0.000 2.936 100 T HA 0.590 4.928 4.350 -0.020 0.000 0.282 100 T C 1.307 175.950 174.700 -0.095 0.000 1.003 100 T CA 0.044 62.204 62.100 0.100 0.000 1.005 100 T CB 1.214 70.144 68.868 0.103 0.000 1.097 100 T HN 1.203 nan 8.240 nan 0.000 0.532 101 G N -0.340 108.183 108.800 -0.462 0.000 2.418 101 G HA2 -0.258 3.690 3.960 -0.020 0.000 0.217 101 G HA3 -0.258 3.690 3.960 -0.020 0.000 0.217 101 G C 1.359 175.867 174.900 -0.654 0.000 1.158 101 G CA 1.220 45.604 45.100 -1.193 0.000 0.771 101 G HN 1.011 nan 8.290 nan 0.000 0.545 102 H N -0.312 118.518 119.070 -0.400 0.000 2.353 102 H HA -0.072 4.472 4.556 -0.019 0.000 0.300 102 H C 2.038 177.332 175.328 -0.056 0.000 1.090 102 H CA 1.672 57.628 56.048 -0.154 0.000 1.327 102 H CB -0.456 29.287 29.762 -0.030 0.000 1.383 102 H HN 0.276 nan 8.280 nan 0.000 0.508 103 F N 0.228 120.022 119.950 -0.260 0.000 2.102 103 F HA -0.170 4.345 4.527 -0.020 0.000 0.298 103 F C 2.312 177.973 175.800 -0.231 0.000 1.105 103 F CA 1.573 59.425 58.000 -0.246 0.000 1.239 103 F CB -0.605 38.343 39.000 -0.087 0.000 0.991 103 F HN 0.084 nan 8.300 nan 0.000 0.474 104 V N 0.693 120.553 119.914 -0.089 0.000 2.343 104 V HA -0.290 3.818 4.120 -0.020 0.000 0.247 104 V C 2.466 178.435 176.094 -0.208 0.000 1.051 104 V CA 1.920 64.145 62.300 -0.126 0.000 1.036 104 V CB -0.681 31.123 31.823 -0.031 0.000 0.654 104 V HN 0.223 nan 8.190 nan 0.000 0.451 105 K N -0.043 120.230 120.400 -0.213 0.000 2.097 105 K HA -0.163 4.145 4.320 -0.020 0.000 0.205 105 K C 1.856 178.328 176.600 -0.214 0.000 1.050 105 K CA 1.681 57.877 56.287 -0.151 0.000 0.938 105 K CB -0.410 32.047 32.500 -0.072 0.000 0.718 105 K HN 0.527 nan 8.250 nan 0.000 0.442 106 D N 0.213 120.390 120.400 -0.371 0.000 2.249 106 D HA -0.066 4.562 4.640 -0.020 0.000 0.205 106 D C 0.211 176.275 176.300 -0.393 0.000 0.962 106 D CA 0.659 54.433 54.000 -0.378 0.000 0.860 106 D CB 0.466 40.938 40.800 -0.547 0.000 0.955 106 D HN -0.064 nan 8.370 nan 0.000 0.505 107 Q N -0.227 119.246 119.800 -0.546 0.000 2.656 107 Q HA 0.211 4.539 4.340 -0.020 0.000 0.389 107 Q C -2.042 173.723 176.000 -0.391 0.000 0.883 107 Q CA -1.433 54.042 55.803 -0.546 0.000 1.056 107 Q CB 1.449 29.608 28.738 -0.965 0.000 1.391 107 Q HN 0.244 nan 8.270 nan 0.000 0.399 108 P HA -0.196 nan 4.420 nan 0.000 0.216 108 P C 1.215 178.431 177.300 -0.140 0.000 1.153 108 P CA 1.537 64.540 63.100 -0.162 0.000 0.858 108 P CB 0.432 32.063 31.700 -0.116 0.000 0.789 109 Q N -1.002 118.713 119.800 -0.142 0.000 2.124 109 Q HA -0.096 4.232 4.340 -0.020 0.000 0.202 109 Q C 2.204 178.131 176.000 -0.121 0.000 0.977 109 Q CA 1.035 56.769 55.803 -0.115 0.000 0.850 109 Q CB -0.603 28.073 28.738 -0.103 0.000 0.901 109 Q HN 0.302 nan 8.270 nan 0.000 0.429 110 L N 0.175 121.304 121.223 -0.157 0.000 2.056 110 L HA -0.170 4.158 4.340 -0.020 0.000 0.207 110 L C 2.248 179.046 176.870 -0.119 0.000 1.078 110 L CA 0.529 55.285 54.840 -0.139 0.000 0.749 110 L CB -0.343 41.636 42.059 -0.132 0.000 0.901 110 L HN 0.290 nan 8.230 nan 0.000 0.433 111 I N 0.349 120.862 120.570 -0.096 0.000 2.208 111 I HA -0.305 3.853 4.170 -0.020 0.000 0.245 111 I C 2.576 178.656 176.117 -0.063 0.000 1.097 111 I CA 1.499 62.770 61.300 -0.049 0.000 1.363 111 I CB -0.882 37.100 38.000 -0.030 0.000 1.051 111 I HN 0.239 nan 8.210 nan 0.000 0.413 112 K N 1.099 121.455 120.400 -0.072 0.000 2.057 112 K HA -0.094 4.214 4.320 -0.020 0.000 0.207 112 K C 1.344 177.910 176.600 -0.057 0.000 1.049 112 K CA 0.965 57.215 56.287 -0.062 0.000 0.931 112 K CB -0.084 32.376 32.500 -0.066 0.000 0.714 112 K HN 0.153 nan 8.250 nan 0.000 0.440 116 D N 1.805 122.196 120.400 -0.015 0.000 2.182 116 D HA -0.015 4.613 4.640 -0.020 0.000 0.201 116 D C 0.999 177.281 176.300 -0.030 0.000 0.986 116 D CA 1.149 55.134 54.000 -0.025 0.000 0.847 116 D CB -0.189 40.593 40.800 -0.029 0.000 0.942 116 D HN 0.644 nan 8.370 nan 0.000 0.467 117 E N -0.580 119.610 120.200 -0.017 0.000 2.368 117 E HA 0.287 4.625 4.350 -0.020 0.000 0.188 117 E C 0.920 177.371 176.600 -0.248 0.000 1.061 117 E CA 0.026 56.387 56.400 -0.065 0.000 0.933 117 E CB 0.244 29.967 29.700 0.038 0.000 1.091 117 E HN 0.242 nan 8.360 nan 0.000 0.458 118 G N 1.262 109.961 108.800 -0.169 0.000 2.148 118 G HA2 -0.299 3.650 3.960 -0.020 0.000 0.254 118 G HA3 -0.299 3.650 3.960 -0.020 0.000 0.254 118 G C -0.060 174.715 174.900 -0.209 0.000 0.981 118 G CA 0.353 45.340 45.100 -0.189 0.000 0.670 118 G HN 0.450 nan 8.290 nan 0.000 0.528 119 H N -0.862 118.256 119.070 0.079 0.000 2.505 119 H HA 0.703 5.247 4.556 -0.020 0.000 0.358 119 H C 0.856 176.261 175.328 0.129 0.000 1.304 119 H CA -0.204 55.934 56.048 0.150 0.000 1.393 119 H CB 0.952 30.877 29.762 0.272 0.000 1.591 119 H HN 0.228 nan 8.280 nan 0.000 0.595 120 I N 1.586 122.335 120.570 0.297 0.000 2.412 120 I HA 0.224 4.382 4.170 -0.020 0.000 0.296 120 I C -0.446 175.764 176.117 0.156 0.000 0.987 120 I CA -0.324 61.085 61.300 0.181 0.000 1.180 120 I CB 1.312 39.391 38.000 0.131 0.000 1.340 120 I HN 0.263 nan 8.210 nan 0.000 0.455 121 I N 5.189 125.825 120.570 0.109 0.000 2.328 121 I HA 0.377 4.535 4.170 -0.020 0.000 0.287 121 I C 0.710 176.825 176.117 -0.002 0.000 1.012 121 I CA -0.171 61.166 61.300 0.062 0.000 1.195 121 I CB 1.329 39.377 38.000 0.082 0.000 1.350 121 I HN 0.627 nan 8.210 nan 0.000 0.464 122 G N 4.514 113.178 108.800 -0.226 0.000 2.488 122 G HA2 0.215 4.163 3.960 -0.020 0.000 0.318 122 G HA3 0.215 4.163 3.960 -0.020 0.000 0.318 122 G C -0.648 174.311 174.900 0.099 0.000 1.188 122 G CA -0.511 44.427 45.100 -0.269 0.000 0.944 122 G HN 0.525 nan 8.290 nan 0.000 0.495 123 N N -0.566 118.345 118.700 0.353 0.000 2.422 123 N HA 0.168 4.896 4.740 -0.020 0.000 0.266 123 N C -0.616 175.147 175.510 0.422 0.000 1.007 123 N CA -0.373 52.879 53.050 0.337 0.000 0.941 123 N CB 1.344 39.995 38.487 0.273 0.000 1.115 123 N HN 0.507 nan 8.380 nan 0.000 0.492 124 H N 1.863 121.069 119.070 0.226 0.000 2.581 124 H HA 0.192 4.737 4.556 -0.018 0.000 0.275 124 H C -0.312 175.120 175.328 0.173 0.000 1.126 124 H CA 0.339 56.509 56.048 0.203 0.000 1.097 124 H CB -0.252 29.648 29.762 0.230 0.000 1.626 124 H HN 0.739 nan 8.280 nan 0.000 0.565 125 S N -1.896 113.906 115.700 0.169 0.000 3.327 125 S HA -0.230 4.228 4.470 -0.020 0.000 0.844 125 S C 0.569 175.262 174.600 0.156 0.000 1.110 125 S CA 0.278 58.551 58.200 0.122 0.000 1.105 125 S CB -1.553 61.678 63.200 0.052 0.000 0.752 125 S HN 0.199 nan 8.310 nan 0.000 0.279 126 F N 2.255 122.236 119.950 0.051 0.000 2.084 126 F HA 0.140 4.654 4.527 -0.021 0.000 0.296 126 F C 2.188 177.890 175.800 -0.164 0.000 1.111 126 F CA 2.260 60.227 58.000 -0.055 0.000 1.224 126 F CB -0.209 38.722 39.000 -0.115 0.000 0.991 126 F HN 0.847 nan 8.300 nan 0.000 0.471 127 H N -2.594 116.690 119.070 0.357 0.000 2.586 127 H HA 0.141 4.686 4.556 -0.018 0.000 0.273 127 H C -0.031 175.421 175.328 0.205 0.000 0.997 127 H CA 0.633 56.837 56.048 0.261 0.000 1.177 127 H CB -0.286 29.615 29.762 0.231 0.000 1.471 127 H HN 0.276 nan 8.280 nan 0.000 0.538 128 H N -0.477 118.648 119.070 0.092 0.000 2.713 128 H HA -0.123 4.422 4.556 -0.018 0.000 0.311 128 H C -2.366 172.968 175.328 0.010 0.000 1.175 128 H CA -0.057 55.974 56.048 -0.028 0.000 1.143 128 H CB -0.780 28.948 29.762 -0.056 0.000 1.434 128 H HN 0.397 nan 8.280 nan 0.000 0.418 129 P HA 0.180 nan 4.420 nan 0.000 0.284 129 P C -0.297 176.946 177.300 -0.096 0.000 1.292 129 P CA -0.385 62.702 63.100 -0.021 0.000 0.800 129 P CB 0.941 32.667 31.700 0.043 0.000 1.188 130 D N 0.539 120.910 120.400 -0.049 0.000 2.374 130 D HA 0.072 4.701 4.640 -0.020 0.000 0.240 130 D C 1.403 177.703 176.300 0.001 0.000 1.229 130 D CA -0.084 53.895 54.000 -0.035 0.000 0.895 130 D CB -0.056 40.736 40.800 -0.014 0.000 1.046 130 D HN 0.192 nan 8.370 nan 0.000 0.498 131 L N 2.790 124.014 121.223 0.002 0.000 2.263 131 L HA -0.217 4.111 4.340 -0.020 0.000 0.216 131 L C 2.451 179.384 176.870 0.106 0.000 1.111 131 L CA 1.547 56.408 54.840 0.034 0.000 0.773 131 L CB -0.706 41.355 42.059 0.004 0.000 0.906 131 L HN 0.478 nan 8.230 nan 0.000 0.439 132 T N -4.704 109.914 114.554 0.106 0.000 3.072 132 T HA -0.107 4.232 4.350 -0.020 0.000 0.266 132 T C 1.556 176.316 174.700 0.100 0.000 1.127 132 T CA 1.185 63.378 62.100 0.154 0.000 1.107 132 T CB -0.490 68.429 68.868 0.084 0.000 0.910 132 T HN 0.463 nan 8.240 nan 0.000 0.513 133 T N -1.646 112.946 114.554 0.064 0.000 3.105 133 T HA 0.341 4.680 4.350 -0.020 0.000 0.253 133 T C 0.394 175.118 174.700 0.039 0.000 1.047 133 T CA -0.650 61.466 62.100 0.027 0.000 0.944 133 T CB 0.063 68.937 68.868 0.009 0.000 1.016 133 T HN 0.077 nan 8.240 nan 0.000 0.544 134 K N 2.843 123.297 120.400 0.091 0.000 2.203 134 K HA 0.463 4.771 4.320 -0.020 0.000 0.251 134 K C 0.467 177.163 176.600 0.161 0.000 0.944 134 K CA -0.405 55.938 56.287 0.094 0.000 0.829 134 K CB 1.811 34.358 32.500 0.078 0.000 1.125 134 K HN 0.437 nan 8.250 nan 0.000 0.430 135 T N -2.015 112.607 114.554 0.112 0.000 2.754 135 T HA 0.282 4.620 4.350 -0.020 0.000 0.286 135 T C 1.482 176.288 174.700 0.177 0.000 0.997 135 T CA -0.035 62.150 62.100 0.142 0.000 0.982 135 T CB 0.972 69.881 68.868 0.069 0.000 1.027 135 T HN 0.471 nan 8.240 nan 0.000 0.529 136 A N 0.776 123.712 122.820 0.192 0.000 1.908 136 A HA -0.096 4.213 4.320 -0.020 0.000 0.218 136 A C 1.975 179.599 177.584 0.068 0.000 1.181 136 A CA 2.001 54.110 52.037 0.121 0.000 0.627 136 A CB -1.251 17.819 19.000 0.117 0.000 0.818 136 A HN 0.910 nan 8.150 nan 0.000 0.445 137 D N -0.523 119.915 120.400 0.063 0.000 2.117 137 D HA -0.142 4.487 4.640 -0.020 0.000 0.197 137 D C 2.277 178.600 176.300 0.038 0.000 0.987 137 D CA 1.573 55.599 54.000 0.043 0.000 0.829 137 D CB -0.332 40.488 40.800 0.034 0.000 0.961 137 D HN 0.631 nan 8.370 nan 0.000 0.460 138 Q N -0.149 119.677 119.800 0.042 0.000 2.079 138 Q HA -0.064 4.265 4.340 -0.020 0.000 0.200 138 Q C 2.406 178.430 176.000 0.041 0.000 0.974 138 Q CA 0.726 56.551 55.803 0.037 0.000 0.840 138 Q CB -0.031 28.729 28.738 0.036 0.000 0.898 138 Q HN 0.360 nan 8.270 nan 0.000 0.430 139 I N 0.774 121.367 120.570 0.039 0.000 2.208 139 I HA -0.337 3.821 4.170 -0.020 0.000 0.245 139 I C 2.702 178.823 176.117 0.007 0.000 1.097 139 I CA 1.337 62.642 61.300 0.009 0.000 1.363 139 I CB -0.335 37.647 38.000 -0.029 0.000 1.051 139 I HN 0.343 nan 8.210 nan 0.000 0.413 140 Q N 0.956 120.772 119.800 0.026 0.000 2.096 140 Q HA -0.309 4.019 4.340 -0.020 0.000 0.204 140 Q C 1.796 177.829 176.000 0.056 0.000 0.982 140 Q CA 2.444 58.276 55.803 0.048 0.000 0.850 140 Q CB -0.072 28.696 28.738 0.049 0.000 0.901 140 Q HN 0.493 nan 8.270 nan 0.000 0.422 141 D N -0.318 120.109 120.400 0.045 0.000 2.117 141 D HA -0.175 4.453 4.640 -0.020 0.000 0.198 141 D C 1.719 178.058 176.300 0.066 0.000 0.982 141 D CA 1.097 55.121 54.000 0.040 0.000 0.828 141 D CB 0.042 40.854 40.800 0.019 0.000 0.967 141 D HN 0.217 nan 8.370 nan 0.000 0.464 142 E N -0.181 120.071 120.200 0.087 0.000 2.160 142 E HA -0.121 4.217 4.350 -0.020 0.000 0.195 142 E C 2.230 178.918 176.600 0.147 0.000 0.991 142 E CA 0.643 57.134 56.400 0.151 0.000 0.810 142 E CB -0.018 29.757 29.700 0.126 0.000 0.742 142 E HN 0.483 nan 8.360 nan 0.000 0.466 143 L N -0.252 121.015 121.223 0.073 0.000 2.200 143 L HA -0.031 4.297 4.340 -0.020 0.000 0.200 143 L C 2.271 179.246 176.870 0.175 0.000 1.072 143 L CA 0.818 55.692 54.840 0.056 0.000 0.787 143 L CB -0.312 41.645 42.059 -0.170 0.000 0.957 143 L HN 0.001 nan 8.230 nan 0.000 0.459 144 D N 0.422 120.919 120.400 0.161 0.000 2.178 144 D HA -0.190 4.438 4.640 -0.020 0.000 0.201 144 D C 2.235 178.624 176.300 0.149 0.000 0.980 144 D CA 1.433 55.525 54.000 0.154 0.000 0.842 144 D CB 0.224 41.084 40.800 0.100 0.000 0.948 144 D HN 0.264 nan 8.370 nan 0.000 0.472 145 S N -0.869 114.919 115.700 0.146 0.000 2.399 145 S HA -0.147 4.311 4.470 -0.020 0.000 0.231 145 S C 2.125 176.940 174.600 0.358 0.000 1.022 145 S CA 1.105 59.401 58.200 0.160 0.000 0.983 145 S CB -0.640 62.525 63.200 -0.059 0.000 0.803 145 S HN 0.163 nan 8.310 nan 0.000 0.480 146 V N 3.242 123.380 119.914 0.373 0.000 2.323 146 V HA -0.138 3.970 4.120 -0.020 0.000 0.244 146 V C 2.516 178.744 176.094 0.224 0.000 1.041 146 V CA 1.892 64.370 62.300 0.298 0.000 1.025 146 V CB -0.956 31.003 31.823 0.227 0.000 0.656 146 V HN 0.495 nan 8.190 nan 0.000 0.451 147 N N 0.215 119.041 118.700 0.210 0.000 2.166 147 N HA -0.202 4.527 4.740 -0.020 0.000 0.186 147 N C 1.871 177.488 175.510 0.179 0.000 1.019 147 N CA 1.613 54.772 53.050 0.180 0.000 0.856 147 N CB -0.274 38.306 38.487 0.155 0.000 0.993 147 N HN 0.653 nan 8.380 nan 0.000 0.426 148 E N 1.370 121.666 120.200 0.161 0.000 2.038 148 E HA -0.226 4.113 4.350 -0.020 0.000 0.195 148 E C 1.782 178.494 176.600 0.187 0.000 1.000 148 E CA 1.445 57.933 56.400 0.146 0.000 0.803 148 E CB -0.165 29.601 29.700 0.111 0.000 0.750 148 E HN 0.207 nan 8.360 nan 0.000 0.448 149 E N -0.341 119.975 120.200 0.193 0.000 2.072 149 E HA -0.108 4.230 4.350 -0.020 0.000 0.191 149 E C 2.023 178.702 176.600 0.133 0.000 0.985 149 E CA 1.325 57.826 56.400 0.168 0.000 0.801 149 E CB -0.321 29.495 29.700 0.193 0.000 0.750 149 E HN 0.220 nan 8.360 nan 0.000 0.452 150 V N 0.354 120.354 119.914 0.142 0.000 2.343 150 V HA -0.258 3.850 4.120 -0.020 0.000 0.247 150 V C 2.104 178.266 176.094 0.114 0.000 1.051 150 V CA 2.086 64.452 62.300 0.111 0.000 1.036 150 V CB -0.717 31.180 31.823 0.124 0.000 0.654 150 V HN 0.400 nan 8.190 nan 0.000 0.451 151 Y N 1.017 121.344 120.300 0.045 0.000 2.224 151 Y HA -0.207 4.331 4.550 -0.020 0.000 0.289 151 Y C 2.648 178.562 175.900 0.025 0.000 1.146 151 Y CA 2.062 60.181 58.100 0.032 0.000 1.182 151 Y CB -0.135 38.345 38.460 0.033 0.000 0.983 151 Y HN 0.054 nan 8.280 nan 0.000 0.524 152 K N 0.657 121.146 120.400 0.148 0.000 2.103 152 K HA -0.188 4.120 4.320 -0.020 0.000 0.207 152 K C 1.835 178.412 176.600 -0.038 0.000 1.048 152 K CA 1.986 58.311 56.287 0.063 0.000 0.930 152 K CB -0.445 32.110 32.500 0.092 0.000 0.716 152 K HN 0.498 nan 8.250 nan 0.000 0.444 153 I N 0.283 120.832 120.570 -0.034 0.000 2.400 153 I HA -0.180 3.978 4.170 -0.020 0.000 0.248 153 I C 2.247 178.305 176.117 -0.097 0.000 1.109 153 I CA 1.550 62.816 61.300 -0.057 0.000 1.425 153 I CB -0.138 37.840 38.000 -0.037 0.000 1.094 153 I HN 0.245 nan 8.210 nan 0.000 0.425 154 T N -2.912 111.566 114.554 -0.126 0.000 2.990 154 T HA 0.270 4.608 4.350 -0.020 0.000 0.250 154 T C 1.627 176.172 174.700 -0.258 0.000 1.041 154 T CA 0.481 62.494 62.100 -0.145 0.000 1.010 154 T CB 0.591 69.409 68.868 -0.082 0.000 1.003 154 T HN 0.444 nan 8.240 nan 0.000 0.499 155 G N 1.614 110.100 108.800 -0.525 0.000 2.168 155 G HA2 -0.249 3.700 3.960 -0.020 0.000 0.257 155 G HA3 -0.249 3.700 3.960 -0.020 0.000 0.257 155 G C -0.096 174.453 174.900 -0.586 0.000 0.997 155 G CA 0.680 45.267 45.100 -0.854 0.000 0.708 155 G HN 0.744 nan 8.290 nan 0.000 0.520 156 K N -1.109 119.119 120.400 -0.287 0.000 2.466 156 K HA 0.738 5.046 4.320 -0.020 0.000 0.260 156 K C -0.514 176.205 176.600 0.198 0.000 1.011 156 K CA -0.873 55.433 56.287 0.031 0.000 0.871 156 K CB 2.002 34.502 32.500 -0.000 0.000 1.404 156 K HN 0.119 nan 8.250 nan 0.000 0.450 157 Q N 1.512 121.414 119.800 0.170 0.000 2.296 157 Q HA 0.160 4.488 4.340 -0.020 0.000 0.254 157 Q C -1.558 174.483 176.000 0.068 0.000 0.936 157 Q CA -0.509 55.376 55.803 0.136 0.000 0.834 157 Q CB 1.550 30.369 28.738 0.134 0.000 1.340 157 Q HN 0.536 nan 8.270 nan 0.000 0.428 158 D N 1.617 122.052 120.400 0.059 0.000 2.377 158 D HA 0.142 4.770 4.640 -0.020 0.000 0.245 158 D C 0.015 176.292 176.300 -0.039 0.000 1.196 158 D CA -0.069 53.957 54.000 0.043 0.000 0.962 158 D CB 0.714 41.570 40.800 0.094 0.000 1.127 158 D HN 0.492 nan 8.370 nan 0.000 0.471 159 N N 0.115 118.765 118.700 -0.083 0.000 2.344 159 N HA 0.002 4.730 4.740 -0.020 0.000 0.236 159 N C -0.290 174.917 175.510 -0.505 0.000 1.279 159 N CA -0.161 52.719 53.050 -0.284 0.000 0.882 159 N CB 0.279 38.581 38.487 -0.308 0.000 1.110 159 N HN 0.173 nan 8.380 nan 0.000 0.436 160 L N 2.804 123.688 121.223 -0.566 0.000 2.385 160 L HA 0.167 4.496 4.340 -0.020 0.000 0.281 160 L C -0.658 175.931 176.870 -0.468 0.000 1.106 160 L CA 0.410 54.924 54.840 -0.543 0.000 0.856 160 L CB -0.749 40.774 42.059 -0.893 0.000 1.186 160 L HN 0.315 nan 8.230 nan 0.000 0.453 161 Y N 3.987 124.437 120.300 0.250 0.000 2.425 161 Y HA 0.677 5.214 4.550 -0.020 0.000 0.344 161 Y C -0.337 175.845 175.900 0.471 0.000 0.969 161 Y CA -1.145 57.151 58.100 0.326 0.000 1.052 161 Y CB 2.005 40.627 38.460 0.269 0.000 1.215 161 Y HN 0.370 nan 8.280 nan 0.000 0.451 162 L N 3.694 125.196 121.223 0.464 0.000 2.381 162 L HA 0.730 5.058 4.340 -0.020 0.000 0.268 162 L C -1.249 175.543 176.870 -0.130 0.000 0.997 162 L CA -0.720 54.231 54.840 0.185 0.000 0.818 162 L CB 1.612 43.621 42.059 -0.083 0.000 1.310 162 L HN 0.528 nan 8.230 nan 0.000 0.416 163 R N 4.702 125.104 120.500 -0.163 0.000 2.388 163 R HA 0.475 4.803 4.340 -0.020 0.000 0.314 163 R C -2.655 173.645 176.300 -0.000 0.000 0.959 163 R CA -2.008 53.859 56.100 -0.389 0.000 0.851 163 R CB 1.802 31.651 30.300 -0.752 0.000 1.168 163 R HN 0.454 nan 8.270 nan 0.000 0.472 164 P HA 0.129 nan 4.420 nan 0.000 0.271 164 P C -2.430 174.901 177.300 0.051 0.000 1.216 164 P CA -1.241 61.870 63.100 0.018 0.000 0.771 164 P CB 0.287 32.053 31.700 0.110 0.000 0.864 165 P HA -0.001 nan 4.420 nan 0.000 0.264 165 P C 0.281 177.467 177.300 -0.189 0.000 1.193 165 P CA 0.504 63.253 63.100 -0.585 0.000 0.763 165 P CB 0.173 31.252 31.700 -1.036 0.000 0.810 166 R N 2.880 123.382 120.500 0.003 0.000 4.016 166 R HA -0.219 4.109 4.340 -0.020 0.000 0.385 166 R C 1.173 177.628 176.300 0.259 0.000 1.158 166 R CA 1.212 57.381 56.100 0.115 0.000 1.117 166 R CB -2.860 27.459 30.300 0.032 0.000 1.635 166 R HN 0.953 nan 8.270 nan 0.000 0.560 167 G N -0.668 108.361 108.800 0.383 0.000 2.153 167 G HA2 -0.345 3.603 3.960 -0.020 0.000 0.252 167 G HA3 -0.345 3.603 3.960 -0.020 0.000 0.252 167 G C 0.190 175.424 174.900 0.557 0.000 0.994 167 G CA 0.342 45.818 45.100 0.626 0.000 0.698 167 G HN 0.274 nan 8.290 nan 0.000 0.521 168 V N 1.034 121.152 119.914 0.342 0.000 2.461 168 V HA 0.759 4.867 4.120 -0.020 0.000 0.275 168 V C 0.388 176.685 176.094 0.337 0.000 1.047 168 V CA 0.428 62.873 62.300 0.242 0.000 0.955 168 V CB 0.430 32.304 31.823 0.086 0.000 0.988 168 V HN 0.736 nan 8.190 nan 0.000 0.471 169 F N 2.245 122.261 119.950 0.110 0.000 3.016 169 F HA 0.948 5.467 4.527 -0.014 0.000 0.324 169 F C -0.328 175.518 175.800 0.076 0.000 1.196 169 F CA -0.511 57.546 58.000 0.095 0.000 0.929 169 F CB 1.679 40.779 39.000 0.167 0.000 1.440 169 F HN 0.502 nan 8.300 nan 0.000 0.505 170 S N -1.394 114.391 115.700 0.142 0.000 2.661 170 S HA 0.265 4.724 4.470 -0.020 0.000 0.268 170 S C -0.003 174.687 174.600 0.150 0.000 1.162 170 S CA -0.133 58.078 58.200 0.019 0.000 0.817 170 S CB 1.388 64.623 63.200 0.058 0.000 1.141 170 S HN 1.005 nan 8.310 nan 0.000 0.477 171 E N -0.217 120.040 120.200 0.095 0.000 2.106 171 E HA -0.151 4.188 4.350 -0.020 0.000 0.192 171 E C 1.716 178.265 176.600 -0.084 0.000 0.984 171 E CA 1.490 57.904 56.400 0.024 0.000 0.806 171 E CB -0.359 29.421 29.700 0.132 0.000 0.750 171 E HN 0.653 nan 8.360 nan 0.000 0.458 172 Y N 0.618 120.882 120.300 -0.060 0.000 2.128 172 Y HA -0.234 4.309 4.550 -0.012 0.000 0.284 172 Y C 1.940 177.797 175.900 -0.073 0.000 1.154 172 Y CA 1.705 59.772 58.100 -0.055 0.000 1.149 172 Y CB -0.570 37.878 38.460 -0.020 0.000 0.976 172 Y HN -0.083 nan 8.280 nan 0.000 0.505 173 V N 0.874 120.616 119.914 -0.286 0.000 2.343 173 V HA -0.324 3.784 4.120 -0.020 0.000 0.247 173 V C 2.576 178.492 176.094 -0.297 0.000 1.051 173 V CA 2.095 64.185 62.300 -0.350 0.000 1.036 173 V CB -0.834 30.970 31.823 -0.032 0.000 0.654 173 V HN 0.486 nan 8.190 nan 0.000 0.451 174 L N -0.300 120.765 121.223 -0.263 0.000 2.056 174 L HA -0.194 4.134 4.340 -0.020 0.000 0.207 174 L C 2.615 179.197 176.870 -0.480 0.000 1.078 174 L CA 1.877 56.496 54.840 -0.369 0.000 0.749 174 L CB -0.615 41.152 42.059 -0.486 0.000 0.901 174 L HN 0.306 nan 8.230 nan 0.000 0.433 175 K N -0.062 119.955 120.400 -0.638 0.000 2.026 175 K HA -0.194 4.114 4.320 -0.020 0.000 0.208 175 K C 2.081 178.601 176.600 -0.133 0.000 1.048 175 K CA 1.321 57.434 56.287 -0.289 0.000 0.929 175 K CB 0.117 32.546 32.500 -0.118 0.000 0.713 175 K HN 0.173 nan 8.250 nan 0.000 0.439 176 E N 0.100 120.149 120.200 -0.252 0.000 2.047 176 E HA -0.137 4.202 4.350 -0.020 0.000 0.191 176 E C 2.125 178.658 176.600 -0.111 0.000 0.987 176 E CA 1.892 58.170 56.400 -0.203 0.000 0.799 176 E CB -0.588 28.871 29.700 -0.402 0.000 0.752 176 E HN 0.586 nan 8.360 nan 0.000 0.449 177 T N -0.479 113.992 114.554 -0.139 0.000 2.833 177 T HA -0.141 4.198 4.350 -0.020 0.000 0.269 177 T C 1.935 176.687 174.700 0.087 0.000 1.054 177 T CA 1.558 63.636 62.100 -0.038 0.000 1.135 177 T CB -0.058 68.742 68.868 -0.113 0.000 0.869 177 T HN 0.070 nan 8.240 nan 0.000 0.466 178 K N 1.060 121.485 120.400 0.042 0.000 2.097 178 K HA -0.053 4.256 4.320 -0.020 0.000 0.205 178 K C 2.712 179.362 176.600 0.083 0.000 1.050 178 K CA 0.901 57.243 56.287 0.092 0.000 0.938 178 K CB -0.209 32.376 32.500 0.140 0.000 0.718 178 K HN 0.339 nan 8.250 nan 0.000 0.442 179 R N 0.268 120.806 120.500 0.064 0.000 2.120 179 R HA -0.096 4.232 4.340 -0.020 0.000 0.234 179 R C 1.404 177.738 176.300 0.056 0.000 1.123 179 R CA 0.983 57.116 56.100 0.055 0.000 0.975 179 R CB -0.019 30.307 30.300 0.043 0.000 0.866 179 R HN 0.134 nan 8.270 nan 0.000 0.446 180 L N 0.024 121.302 121.223 0.091 0.000 2.599 180 L HA 0.226 4.554 4.340 -0.020 0.000 0.230 180 L C 1.206 178.110 176.870 0.056 0.000 1.141 180 L CA 1.295 56.211 54.840 0.126 0.000 0.877 180 L CB 0.126 42.336 42.059 0.251 0.000 1.009 180 L HN 0.484 nan 8.230 nan 0.000 0.447 181 G N -2.130 106.682 108.800 0.020 0.000 2.137 181 G HA2 -0.332 3.617 3.960 -0.020 0.000 0.237 181 G HA3 -0.332 3.617 3.960 -0.020 0.000 0.237 181 G C 0.014 174.793 174.900 -0.201 0.000 1.002 181 G CA -0.311 44.731 45.100 -0.096 0.000 0.702 181 G HN 0.267 nan 8.290 nan 0.000 0.515 182 Y N -0.373 119.910 120.300 -0.029 0.000 2.352 182 Y HA 0.619 5.158 4.550 -0.018 0.000 0.326 182 Y C 0.569 176.458 175.900 -0.019 0.000 1.166 182 Y CA -0.665 57.413 58.100 -0.036 0.000 1.182 182 Y CB 1.650 40.093 38.460 -0.029 0.000 1.216 182 Y HN 0.175 nan 8.280 nan 0.000 0.474 183 Q N 1.634 121.532 119.800 0.163 0.000 2.347 183 Q HA 0.338 4.666 4.340 -0.020 0.000 0.262 183 Q C -1.086 174.959 176.000 0.074 0.000 0.980 183 Q CA -0.454 55.446 55.803 0.162 0.000 0.867 183 Q CB 1.114 30.037 28.738 0.310 0.000 1.242 183 Q HN 0.652 nan 8.270 nan 0.000 0.453 184 T N 3.915 118.373 114.554 -0.160 0.000 2.780 184 T HA 0.416 4.754 4.350 -0.020 0.000 0.294 184 T C -0.662 173.509 174.700 -0.881 0.000 0.949 184 T CA -0.384 61.426 62.100 -0.484 0.000 1.074 184 T CB 0.541 69.041 68.868 -0.614 0.000 0.910 184 T HN 0.425 nan 8.240 nan 0.000 0.501 185 V N 5.623 125.000 119.914 -0.896 0.000 2.357 185 V HA 0.448 4.556 4.120 -0.020 0.000 0.284 185 V C -0.313 175.199 176.094 -0.969 0.000 1.018 185 V CA -0.676 61.016 62.300 -1.013 0.000 0.841 185 V CB 0.360 31.866 31.823 -0.528 0.000 0.991 185 V HN 0.712 nan 8.190 nan 0.000 0.437 186 F N 3.169 122.709 119.950 -0.684 0.000 2.415 186 F HA 0.778 5.292 4.527 -0.022 0.000 0.220 186 F C 0.349 176.103 175.800 -0.078 0.000 0.876 186 F CA -0.411 57.176 58.000 -0.688 0.000 1.067 186 F CB 0.371 38.263 39.000 -1.847 0.000 2.152 186 F HN 0.608 nan 8.300 nan 0.000 0.651 187 W N -2.211 119.122 121.300 0.056 0.000 2.989 187 W HA 0.482 5.129 4.660 -0.022 0.000 0.344 187 W C -0.597 176.112 176.519 0.317 0.000 1.233 187 W CA -0.420 57.052 57.345 0.212 0.000 1.187 187 W CB 0.748 30.324 29.460 0.193 0.000 1.443 187 W HN 0.274 nan 8.180 nan 0.000 0.573 188 S N -0.615 115.304 115.700 0.365 0.000 2.687 188 S HA 0.472 4.930 4.470 -0.020 0.000 0.247 188 S C -0.713 174.050 174.600 0.271 0.000 1.050 188 S CA -0.048 58.131 58.200 -0.035 0.000 1.063 188 S CB 0.434 63.784 63.200 0.249 0.000 1.039 188 S HN 0.489 nan 8.310 nan 0.000 0.580 189 V N 1.587 121.792 119.914 0.485 0.000 2.623 189 V HA 0.890 4.998 4.120 -0.020 0.000 0.304 189 V C -0.472 175.824 176.094 0.337 0.000 1.054 189 V CA -0.037 62.440 62.300 0.295 0.000 0.882 189 V CB 1.141 32.706 31.823 -0.429 0.000 1.002 189 V HN 0.666 nan 8.190 nan 0.000 0.424 190 A N 4.665 127.714 122.820 0.381 0.000 2.605 190 A HA 1.014 5.322 4.320 -0.020 0.000 0.294 190 A C -1.474 176.246 177.584 0.228 0.000 1.062 190 A CA -0.517 51.620 52.037 0.167 0.000 0.682 190 A CB 1.790 20.874 19.000 0.140 0.000 1.278 190 A HN 1.421 nan 8.150 nan 0.000 0.410 191 F N -1.254 118.708 119.950 0.021 0.000 2.789 191 F HA 0.701 5.216 4.527 -0.019 0.000 0.319 191 F C -0.622 175.263 175.800 0.141 0.000 1.168 191 F CA -1.386 56.564 58.000 -0.083 0.000 0.934 191 F CB 0.960 39.654 39.000 -0.511 0.000 1.375 191 F HN 0.256 nan 8.300 nan 0.000 0.480 192 V N 2.159 122.220 119.914 0.244 0.000 2.302 192 V HA 0.161 4.269 4.120 -0.020 0.000 0.244 192 V C -0.407 175.591 176.094 -0.159 0.000 1.160 192 V CA 0.104 62.330 62.300 -0.122 0.000 1.127 192 V CB -0.882 30.797 31.823 -0.241 0.000 1.253 192 V HN 0.769 nan 8.190 nan 0.000 0.496 193 D N 2.703 122.978 120.400 -0.208 0.000 2.571 193 D HA 0.009 4.637 4.640 -0.020 0.000 0.239 193 D C 0.699 176.961 176.300 -0.064 0.000 1.267 193 D CA -0.365 53.606 54.000 -0.047 0.000 0.823 193 D CB 0.060 40.875 40.800 0.025 0.000 1.056 193 D HN 0.674 nan 8.370 nan 0.000 0.494 194 W N -0.208 120.987 121.300 -0.175 0.000 2.714 194 W HA 0.423 5.073 4.660 -0.017 0.000 0.353 194 W C -0.096 176.372 176.519 -0.085 0.000 0.999 194 W CA -0.722 56.458 57.345 -0.274 0.000 1.629 194 W CB -0.019 29.025 29.460 -0.693 0.000 1.106 194 W HN -0.173 nan 8.180 nan 0.000 0.545 195 K N 2.573 122.663 120.400 -0.518 0.000 2.219 195 K HA 0.128 4.436 4.320 -0.020 0.000 0.280 195 K C 1.248 177.775 176.600 -0.122 0.000 1.104 195 K CA -0.305 55.752 56.287 -0.384 0.000 0.925 195 K CB 0.423 32.531 32.500 -0.654 0.000 1.261 195 K HN -0.176 nan 8.250 nan 0.000 0.445 196 I N 2.630 123.218 120.570 0.030 0.000 2.361 196 I HA -0.295 3.863 4.170 -0.020 0.000 0.251 196 I C 1.527 177.658 176.117 0.022 0.000 1.133 196 I CA 1.536 62.878 61.300 0.069 0.000 1.413 196 I CB -1.034 37.045 38.000 0.131 0.000 1.073 196 I HN 0.709 nan 8.210 nan 0.000 0.424 197 N N 0.417 119.114 118.700 -0.005 0.000 2.461 197 N HA -0.111 4.618 4.740 -0.020 0.000 0.188 197 N C 0.691 176.174 175.510 -0.044 0.000 1.134 197 N CA 0.185 53.226 53.050 -0.015 0.000 0.878 197 N CB -0.101 38.380 38.487 -0.010 0.000 0.972 197 N HN 0.411 nan 8.380 nan 0.000 0.456 198 N N 0.529 119.182 118.700 -0.079 0.000 2.700 198 N HA 0.021 4.749 4.740 -0.020 0.000 0.242 198 N C -1.423 174.003 175.510 -0.141 0.000 1.541 198 N CA -0.280 52.703 53.050 -0.112 0.000 0.764 198 N CB 0.572 38.971 38.487 -0.147 0.000 1.319 198 N HN 0.177 nan 8.380 nan 0.000 0.518 199 Q N 1.763 121.514 119.800 -0.082 0.000 2.369 199 Q HA 0.134 4.462 4.340 -0.020 0.000 0.247 199 Q C 0.622 176.578 176.000 -0.075 0.000 1.083 199 Q CA 0.074 55.837 55.803 -0.066 0.000 0.905 199 Q CB 1.201 29.939 28.738 -0.001 0.000 1.305 199 Q HN 0.306 nan 8.270 nan 0.000 0.465 200 K N 1.513 121.833 120.400 -0.134 0.000 2.365 200 K HA 0.020 4.328 4.320 -0.020 0.000 0.199 200 K C 0.759 177.358 176.600 -0.002 0.000 1.045 200 K CA 0.499 56.707 56.287 -0.131 0.000 0.962 200 K CB 0.142 32.411 32.500 -0.385 0.000 0.759 200 K HN 0.858 nan 8.250 nan 0.000 0.469 201 G N 0.998 109.821 108.800 0.038 0.000 2.498 201 G HA2 -0.242 3.706 3.960 -0.020 0.000 0.651 201 G HA3 -0.242 3.706 3.960 -0.020 0.000 0.651 201 G C 0.031 175.002 174.900 0.120 0.000 1.284 201 G CA -0.133 45.005 45.100 0.063 0.000 0.950 201 G HN 0.066 nan 8.290 nan 0.000 0.511 202 K N 0.277 120.727 120.400 0.084 0.000 1.985 202 K HA -0.075 4.233 4.320 -0.020 0.000 0.210 202 K C 2.552 179.239 176.600 0.144 0.000 1.047 202 K CA 1.914 58.259 56.287 0.097 0.000 0.932 202 K CB -0.299 32.224 32.500 0.039 0.000 0.716 202 K HN 0.497 nan 8.250 nan 0.000 0.439 203 K N -0.273 120.195 120.400 0.115 0.000 2.044 203 K HA -0.266 4.042 4.320 -0.020 0.000 0.210 203 K C 2.188 178.878 176.600 0.151 0.000 1.049 203 K CA 1.953 58.319 56.287 0.133 0.000 0.927 203 K CB -0.435 32.118 32.500 0.087 0.000 0.713 203 K HN 0.261 nan 8.250 nan 0.000 0.443 204 Y N 0.600 120.931 120.300 0.052 0.000 2.114 204 Y HA -0.323 4.215 4.550 -0.020 0.000 0.282 204 Y C 2.065 177.980 175.900 0.025 0.000 1.165 204 Y CA 2.197 60.317 58.100 0.032 0.000 1.148 204 Y CB -0.391 38.111 38.460 0.071 0.000 0.972 204 Y HN 0.233 nan 8.280 nan 0.000 0.504 205 A N -0.863 122.067 122.820 0.183 0.000 1.897 205 A HA -0.198 4.111 4.320 -0.020 0.000 0.215 205 A C 2.103 179.610 177.584 -0.128 0.000 1.181 205 A CA 1.419 53.488 52.037 0.054 0.000 0.620 205 A CB -1.557 17.679 19.000 0.394 0.000 0.821 205 A HN 0.727 nan 8.150 nan 0.000 0.443 206 Y N 1.419 121.679 120.300 -0.066 0.000 2.097 206 Y HA -0.270 4.268 4.550 -0.020 0.000 0.282 206 Y C 1.858 177.681 175.900 -0.130 0.000 1.152 206 Y CA 2.246 60.311 58.100 -0.058 0.000 1.136 206 Y CB -0.300 38.150 38.460 -0.016 0.000 0.975 206 Y HN 0.344 nan 8.280 nan 0.000 0.498 207 D N -0.668 119.614 120.400 -0.197 0.000 2.149 207 D HA -0.148 4.481 4.640 -0.020 0.000 0.198 207 D C 0.705 176.735 176.300 -0.450 0.000 0.990 207 D CA 1.437 55.235 54.000 -0.336 0.000 0.839 207 D CB -0.623 40.029 40.800 -0.246 0.000 0.948 207 D HN 0.498 nan 8.370 nan 0.000 0.460 211 K N 1.754 122.129 120.400 -0.040 0.000 2.026 211 K HA -0.046 4.262 4.320 -0.020 0.000 0.208 211 K C 1.635 178.299 176.600 0.107 0.000 1.048 211 K CA 1.593 57.903 56.287 0.039 0.000 0.929 211 K CB -0.042 32.405 32.500 -0.087 0.000 0.713 211 K HN 0.494 nan 8.250 nan 0.000 0.439 212 Q N 0.034 119.886 119.800 0.087 0.000 2.444 212 Q HA 0.117 4.445 4.340 -0.020 0.000 0.206 212 Q C 0.250 176.401 176.000 0.251 0.000 0.948 212 Q CA -0.222 55.672 55.803 0.153 0.000 0.946 212 Q CB 0.237 29.027 28.738 0.088 0.000 1.027 212 Q HN 0.166 nan 8.270 nan 0.000 0.513 213 A N 2.070 125.031 122.820 0.234 0.000 2.540 213 A HA 0.170 4.479 4.320 -0.020 0.000 0.239 213 A C -0.315 177.438 177.584 0.282 0.000 1.061 213 A CA 0.269 52.379 52.037 0.123 0.000 0.758 213 A CB -0.254 18.677 19.000 -0.115 0.000 0.991 213 A HN 0.496 nan 8.150 nan 0.000 0.502 214 H N -1.123 118.055 119.070 0.180 0.000 3.068 214 H HA 0.604 5.148 4.556 -0.020 0.000 0.342 214 H C -3.403 172.078 175.328 0.255 0.000 1.284 214 H CA -2.257 53.944 56.048 0.255 0.000 1.181 214 H CB 0.297 30.182 29.762 0.205 0.000 1.898 214 H HN 0.301 nan 8.280 nan 0.000 0.540 215 P HA 0.119 nan 4.420 nan 0.000 0.261 215 P C 0.957 178.410 177.300 0.256 0.000 1.183 215 P CA 2.236 65.492 63.100 0.260 0.000 0.761 215 P CB 0.562 32.355 31.700 0.155 0.000 0.785 216 G N 2.382 111.288 108.800 0.178 0.000 2.162 216 G HA2 -0.221 3.727 3.960 -0.020 0.000 0.260 216 G HA3 -0.221 3.727 3.960 -0.020 0.000 0.260 216 G C 0.465 175.568 174.900 0.337 0.000 0.976 216 G CA -0.054 45.224 45.100 0.298 0.000 0.655 216 G HN 0.843 nan 8.290 nan 0.000 0.533 217 A N 0.049 122.935 122.820 0.109 0.000 2.546 217 A HA 0.538 4.846 4.320 -0.020 0.000 0.243 217 A C 0.632 178.410 177.584 0.324 0.000 1.063 217 A CA 0.453 52.489 52.037 -0.003 0.000 0.757 217 A CB 0.136 18.822 19.000 -0.525 0.000 0.991 217 A HN 0.829 nan 8.150 nan 0.000 0.503 218 I N 3.552 124.344 120.570 0.370 0.000 2.337 218 I HA 0.158 4.317 4.170 -0.020 0.000 0.285 218 I C -0.691 175.683 176.117 0.428 0.000 1.041 218 I CA -0.068 61.469 61.300 0.395 0.000 1.199 218 I CB 0.221 38.407 38.000 0.309 0.000 1.370 218 I HN 0.642 nan 8.210 nan 0.000 0.470 219 Y N 5.773 126.127 120.300 0.091 0.000 2.346 219 Y HA 0.253 4.792 4.550 -0.019 0.000 0.330 219 Y C 0.117 175.950 175.900 -0.112 0.000 1.178 219 Y CA -0.905 57.210 58.100 0.025 0.000 1.331 219 Y CB 1.327 39.755 38.460 -0.054 0.000 1.253 219 Y HN 0.392 nan 8.280 nan 0.000 0.529 220 L N 6.078 127.255 121.223 -0.077 0.000 2.316 220 L HA 0.558 4.887 4.340 -0.020 0.000 0.280 220 L C -1.676 174.900 176.870 -0.489 0.000 1.006 220 L CA -0.732 53.868 54.840 -0.400 0.000 0.836 220 L CB 0.383 41.979 42.059 -0.773 0.000 1.221 220 L HN 0.522 nan 8.230 nan 0.000 0.418 221 L N 4.328 125.202 121.223 -0.582 0.000 2.333 221 L HA 0.599 4.928 4.340 -0.020 0.000 0.263 221 L C -0.765 175.837 176.870 -0.445 0.000 1.014 221 L CA -0.893 53.665 54.840 -0.470 0.000 0.820 221 L CB 2.210 44.064 42.059 -0.342 0.000 1.352 221 L HN 0.602 nan 8.230 nan 0.000 0.421 222 H N -1.357 117.693 119.070 -0.033 0.000 2.676 222 H HA 0.449 4.993 4.556 -0.020 0.000 0.352 222 H C 0.035 175.447 175.328 0.139 0.000 1.193 222 H CA -0.387 55.691 56.048 0.050 0.000 1.243 222 H CB 1.819 31.603 29.762 0.036 0.000 1.751 222 H HN 0.596 nan 8.280 nan 0.000 0.567 223 T N -1.693 112.993 114.554 0.220 0.000 3.252 223 T HA 0.130 4.469 4.350 -0.020 0.000 0.286 223 T C 0.814 175.647 174.700 0.222 0.000 1.013 223 T CA 0.218 62.434 62.100 0.194 0.000 0.914 223 T CB -0.679 68.262 68.868 0.123 0.000 1.131 223 T HN 0.385 nan 8.240 nan 0.000 0.529 224 V N -2.705 117.325 119.914 0.193 0.000 3.644 224 V HA 0.457 4.565 4.120 -0.020 0.000 0.267 224 V C 0.835 177.129 176.094 0.332 0.000 1.277 224 V CA -0.257 62.184 62.300 0.236 0.000 1.096 224 V CB 0.024 31.862 31.823 0.025 0.000 0.828 224 V HN 0.361 nan 8.190 nan 0.000 0.446 225 S N 1.237 117.046 115.700 0.181 0.000 2.554 225 S HA 0.452 4.910 4.470 -0.020 0.000 0.278 225 S C 0.241 174.736 174.600 -0.174 0.000 1.242 225 S CA -0.664 57.584 58.200 0.080 0.000 1.051 225 S CB 0.804 64.040 63.200 0.059 0.000 0.986 225 S HN 0.658 nan 8.310 nan 0.000 0.502 226 R N 2.504 122.921 120.500 -0.137 0.000 2.500 226 R HA -0.091 4.237 4.340 -0.020 0.000 0.281 226 R C -0.287 175.828 176.300 -0.309 0.000 0.953 226 R CA 1.069 56.978 56.100 -0.318 0.000 1.108 226 R CB -0.206 30.076 30.300 -0.032 0.000 0.901 226 R HN 0.795 nan 8.270 nan 0.000 0.410 227 D N 0.895 121.036 120.400 -0.431 0.000 3.059 227 D HA -0.267 4.361 4.640 -0.020 0.000 0.220 227 D C 0.887 177.119 176.300 -0.113 0.000 1.169 227 D CA 1.563 55.444 54.000 -0.199 0.000 0.902 227 D CB -1.012 39.749 40.800 -0.064 0.000 1.116 227 D HN 0.863 nan 8.370 nan 0.000 0.417 228 N N -0.038 118.564 118.700 -0.162 0.000 2.223 228 N HA -0.161 4.567 4.740 -0.020 0.000 0.185 228 N C 1.804 177.358 175.510 0.074 0.000 1.016 228 N CA 1.487 54.553 53.050 0.028 0.000 0.863 228 N CB -0.270 38.261 38.487 0.072 0.000 0.983 228 N HN 0.343 nan 8.380 nan 0.000 0.429 229 A N 1.191 124.023 122.820 0.021 0.000 1.898 229 A HA -0.105 4.203 4.320 -0.020 0.000 0.216 229 A C 2.089 179.720 177.584 0.078 0.000 1.181 229 A CA 1.365 53.447 52.037 0.075 0.000 0.620 229 A CB -0.445 18.599 19.000 0.074 0.000 0.819 229 A HN 0.291 nan 8.150 nan 0.000 0.442 230 E N 0.205 120.433 120.200 0.046 0.000 2.077 230 E HA -0.015 4.323 4.350 -0.020 0.000 0.193 230 E C 2.209 178.856 176.600 0.077 0.000 0.989 230 E CA 1.324 57.754 56.400 0.049 0.000 0.800 230 E CB -0.501 29.211 29.700 0.019 0.000 0.746 230 E HN 0.568 nan 8.360 nan 0.000 0.452 231 A N 0.608 123.491 122.820 0.105 0.000 1.902 231 A HA -0.142 4.166 4.320 -0.020 0.000 0.217 231 A C 2.153 179.865 177.584 0.213 0.000 1.181 231 A CA 1.297 53.443 52.037 0.181 0.000 0.623 231 A CB -0.654 18.475 19.000 0.216 0.000 0.818 231 A HN 0.281 nan 8.150 nan 0.000 0.443 232 L N 0.207 121.534 121.223 0.174 0.000 2.046 232 L HA -0.158 4.170 4.340 -0.020 0.000 0.208 232 L C 1.974 178.891 176.870 0.077 0.000 1.077 232 L CA 2.687 57.611 54.840 0.139 0.000 0.747 232 L CB -0.629 41.526 42.059 0.160 0.000 0.896 232 L HN 0.452 nan 8.230 nan 0.000 0.432 233 D N -0.471 119.996 120.400 0.113 0.000 2.104 233 D HA -0.222 4.407 4.640 -0.020 0.000 0.194 233 D C 1.668 178.048 176.300 0.133 0.000 0.994 233 D CA 1.642 55.738 54.000 0.160 0.000 0.830 233 D CB -0.058 40.838 40.800 0.159 0.000 0.959 233 D HN 0.424 nan 8.370 nan 0.000 0.452 234 D N -0.128 120.349 120.400 0.129 0.000 2.144 234 D HA -0.054 4.574 4.640 -0.020 0.000 0.200 234 D C 1.958 178.427 176.300 0.281 0.000 0.978 234 D CA 1.305 55.388 54.000 0.139 0.000 0.833 234 D CB -0.474 40.310 40.800 -0.027 0.000 0.961 234 D HN 0.299 nan 8.370 nan 0.000 0.470 235 A N 0.815 123.818 122.820 0.304 0.000 1.902 235 A HA -0.120 4.188 4.320 -0.020 0.000 0.217 235 A C 2.359 179.968 177.584 0.042 0.000 1.181 235 A CA 0.846 52.991 52.037 0.179 0.000 0.623 235 A CB -0.702 18.354 19.000 0.093 0.000 0.818 235 A HN 0.177 nan 8.150 nan 0.000 0.443 236 I N -0.414 120.067 120.570 -0.147 0.000 2.226 236 I HA -0.218 3.940 4.170 -0.020 0.000 0.245 236 I C 2.574 178.556 176.117 -0.226 0.000 1.100 236 I CA 1.679 62.737 61.300 -0.402 0.000 1.374 236 I CB -0.630 36.784 38.000 -0.977 0.000 1.057 236 I HN 0.267 nan 8.210 nan 0.000 0.413 237 T N 0.198 114.654 114.554 -0.164 0.000 2.674 237 T HA -0.194 4.144 4.350 -0.020 0.000 0.265 237 T C 1.451 176.209 174.700 0.098 0.000 1.039 237 T CA 1.879 64.003 62.100 0.040 0.000 1.150 237 T CB -0.377 68.574 68.868 0.139 0.000 0.864 237 T HN 0.308 nan 8.240 nan 0.000 0.427 238 D N 0.885 121.365 120.400 0.134 0.000 2.117 238 D HA 0.019 4.647 4.640 -0.020 0.000 0.198 238 D C 2.063 178.442 176.300 0.132 0.000 0.982 238 D CA 0.622 54.712 54.000 0.150 0.000 0.828 238 D CB -0.356 40.584 40.800 0.233 0.000 0.967 238 D HN 0.257 nan 8.370 nan 0.000 0.464 239 L N 0.332 121.638 121.223 0.139 0.000 2.093 239 L HA -0.119 4.209 4.340 -0.020 0.000 0.208 239 L C 2.238 179.244 176.870 0.227 0.000 1.085 239 L CA 1.037 55.980 54.840 0.171 0.000 0.755 239 L CB -0.216 41.900 42.059 0.095 0.000 0.904 239 L HN -0.012 nan 8.230 nan 0.000 0.435 240 K N 0.210 120.743 120.400 0.222 0.000 2.057 240 K HA -0.228 4.080 4.320 -0.020 0.000 0.207 240 K C 2.166 178.828 176.600 0.104 0.000 1.049 240 K CA 1.274 57.669 56.287 0.180 0.000 0.931 240 K CB -0.086 32.519 32.500 0.175 0.000 0.714 240 K HN 0.143 nan 8.250 nan 0.000 0.440 241 K N 1.364 121.822 120.400 0.097 0.000 2.152 241 K HA -0.193 4.115 4.320 -0.020 0.000 0.206 241 K C 1.775 178.397 176.600 0.037 0.000 1.048 241 K CA 1.416 57.740 56.287 0.063 0.000 0.933 241 K CB 0.117 32.657 32.500 0.068 0.000 0.721 241 K HN 0.196 nan 8.250 nan 0.000 0.447 242 Q N -1.213 118.617 119.800 0.051 0.000 2.436 242 Q HA 0.005 4.334 4.340 -0.020 0.000 0.209 242 Q C 0.807 176.742 176.000 -0.108 0.000 0.965 242 Q CA 0.782 56.583 55.803 -0.004 0.000 0.910 242 Q CB 0.489 29.258 28.738 0.051 0.000 0.980 242 Q HN 0.634 nan 8.270 nan 0.000 0.491 243 G N -0.492 108.257 108.800 -0.086 0.000 2.168 243 G HA2 -0.228 3.720 3.960 -0.020 0.000 0.197 243 G HA3 -0.228 3.720 3.960 -0.020 0.000 0.197 243 G C -0.439 174.316 174.900 -0.241 0.000 0.997 243 G CA -0.620 44.383 45.100 -0.161 0.000 0.658 243 G HN 0.206 nan 8.290 nan 0.000 0.513 244 Y N 1.191 121.392 120.300 -0.166 0.000 2.301 244 Y HA 0.595 5.134 4.550 -0.019 0.000 0.328 244 Y C 1.103 176.815 175.900 -0.315 0.000 1.242 244 Y CA 0.571 58.489 58.100 -0.305 0.000 1.323 244 Y CB 1.439 39.621 38.460 -0.463 0.000 1.266 244 Y HN 0.040 nan 8.280 nan 0.000 0.527 245 T N 3.693 118.118 114.554 -0.214 0.000 2.841 245 T HA 0.474 4.812 4.350 -0.020 0.000 0.283 245 T C -1.257 173.200 174.700 -0.405 0.000 1.000 245 T CA -0.665 61.325 62.100 -0.183 0.000 0.977 245 T CB 0.405 69.204 68.868 -0.114 0.000 0.979 245 T HN 0.198 nan 8.240 nan 0.000 0.446 246 F N 2.672 122.547 119.950 -0.124 0.000 2.415 246 F HA 0.541 5.056 4.527 -0.020 0.000 0.348 246 F C 0.844 176.555 175.800 -0.148 0.000 1.119 246 F CA -0.703 57.186 58.000 -0.185 0.000 1.069 246 F CB 1.196 40.109 39.000 -0.145 0.000 1.124 246 F HN 0.199 nan 8.300 nan 0.000 0.472 247 K N 1.027 121.370 120.400 -0.096 0.000 2.352 247 K HA 0.659 4.967 4.320 -0.020 0.000 0.240 247 K C -0.516 176.189 176.600 0.175 0.000 1.017 247 K CA -1.059 55.236 56.287 0.014 0.000 0.851 247 K CB 2.108 34.594 32.500 -0.023 0.000 1.261 247 K HN 0.618 nan 8.250 nan 0.000 0.451 248 S N -0.095 115.732 115.700 0.212 0.000 2.730 248 S HA 0.279 4.737 4.470 -0.020 0.000 0.284 248 S C 1.262 175.985 174.600 0.205 0.000 1.153 248 S CA -0.730 57.592 58.200 0.203 0.000 0.995 248 S CB 0.499 63.777 63.200 0.129 0.000 1.058 248 S HN 0.459 nan 8.310 nan 0.000 0.552 249 I N 1.101 121.704 120.570 0.055 0.000 2.286 249 I HA -0.114 4.044 4.170 -0.020 0.000 0.248 249 I C 1.836 177.918 176.117 -0.058 0.000 1.115 249 I CA 1.240 62.473 61.300 -0.111 0.000 1.392 249 I CB -1.544 36.233 38.000 -0.373 0.000 1.065 249 I HN 0.672 nan 8.210 nan 0.000 0.418 250 D N 1.046 121.479 120.400 0.056 0.000 2.117 250 D HA -0.171 4.457 4.640 -0.020 0.000 0.197 250 D C 1.769 178.166 176.300 0.163 0.000 0.987 250 D CA 1.150 55.258 54.000 0.179 0.000 0.829 250 D CB -0.116 40.788 40.800 0.174 0.000 0.961 250 D HN 0.301 nan 8.370 nan 0.000 0.460 251 D N 0.604 121.086 120.400 0.138 0.000 2.104 251 D HA -0.091 4.537 4.640 -0.020 0.000 0.194 251 D C 1.571 177.968 176.300 0.161 0.000 0.994 251 D CA 0.155 54.252 54.000 0.161 0.000 0.830 251 D CB -0.279 40.621 40.800 0.166 0.000 0.959 251 D HN 0.218 nan 8.370 nan 0.000 0.452 255 E N 1.476 121.793 120.200 0.196 0.000 2.118 255 E HA -0.273 4.065 4.350 -0.020 0.000 0.195 255 E C 1.748 178.326 176.600 -0.038 0.000 0.992 255 E CA 1.653 58.108 56.400 0.092 0.000 0.804 255 E CB -0.187 29.580 29.700 0.111 0.000 0.741 255 E HN 0.405 nan 8.360 nan 0.000 0.458 256 K N 1.604 121.959 120.400 -0.075 0.000 1.985 256 K HA -0.175 4.133 4.320 -0.020 0.000 0.210 256 K C 1.303 177.820 176.600 -0.137 0.000 1.047 256 K CA 1.062 57.278 56.287 -0.118 0.000 0.932 256 K CB 0.005 32.404 32.500 -0.169 0.000 0.716 256 K HN -0.098 nan 8.250 nan 0.000 0.439 257 E N 0.000 120.088 120.200 -0.186 0.000 2.725 257 E HA 0.000 4.338 4.350 -0.020 0.000 0.291 257 E CA 0.000 56.265 56.400 -0.225 0.000 0.976 257 E CB 0.000 29.517 29.700 -0.305 0.000 0.812 257 E HN 0.000 nan 8.360 nan 0.000 0.440