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 1f52_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHEVKFVDLR FTDTKGKEQH VTIPAHQVNA EFFEEGKMFD DATA SEQUENCE GSSIGGWKGI NESDMVLMPD ASTAVIDPFF ADSTLIIRCD ILEPGTLQGY DATA SEQUENCE DRDPRSIAKR AEDYLRATGI ADTVLFGPEP EFFLFDDIRF GASISGSHVA DATA SEQUENCE IDDIEGAWNS STKYEGGNKG HRPGVKGGYF PVPPVDSAQD IRSEMCLVME DATA SEQUENCE QMGLVVEAHH HEVATAGQNE VATRFNTMTK KADEIQIYKY VVHNVAHRFG DATA SEQUENCE KTATFMPKPM FGDNGSGMHC HMSLAKNGTN LFSGDKYAGL SEQALYYIGG DATA SEQUENCE VIKHAKAINA LANPTTNSYK RLVPGYEAPV MLAYSARNRS ASIRIPVVAS DATA SEQUENCE PKARRIEVRF PDPAANPYLC FAALLMAGLD GIKNKIHPGE PMDKNLYDLP DATA SEQUENCE PEEAKEIPQV AGSLEEALNA LDLDREFLKA GGVFTDEAID AYIALRREED DATA SEQUENCE DRVRMTPHPV EFELYYSV 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.508 174.600 -0.153 0.000 1.055 1 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 2 A N 3.504 126.119 122.820 -0.342 0.000 2.123 2 A HA 0.207 4.527 4.320 -0.000 0.000 0.214 2 A C 1.344 178.711 177.584 -0.362 0.000 1.152 2 A CA 1.099 52.693 52.037 -0.738 0.000 0.728 2 A CB -0.332 18.037 19.000 -1.053 0.000 0.814 2 A HN 0.785 nan 8.150 nan 0.000 0.464 3 E N -1.093 119.013 120.200 -0.156 0.000 2.170 3 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 3 E C 1.805 178.411 176.600 0.010 0.000 0.981 3 E CA 0.936 57.306 56.400 -0.051 0.000 0.830 3 E CB -0.437 29.249 29.700 -0.022 0.000 0.775 3 E HN 0.820 nan 8.360 nan 0.000 0.470 4 H N 0.565 119.598 119.070 -0.061 0.000 2.387 4 H HA -0.066 4.490 4.556 -0.000 0.000 0.299 4 H C 1.781 177.115 175.328 0.010 0.000 1.090 4 H CA 1.319 57.355 56.048 -0.021 0.000 1.332 4 H CB 0.230 29.979 29.762 -0.021 0.000 1.386 4 H HN 0.045 nan 8.280 nan 0.000 0.516 5 V N 1.315 121.154 119.914 -0.125 0.000 2.307 5 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 5 V C 2.904 178.984 176.094 -0.024 0.000 1.045 5 V CA 1.545 63.789 62.300 -0.093 0.000 1.024 5 V CB -0.556 31.326 31.823 0.099 0.000 0.651 5 V HN 0.304 nan 8.190 nan 0.000 0.449 6 L N 0.574 121.805 121.223 0.013 0.000 2.265 6 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 6 L C 2.615 179.489 176.870 0.006 0.000 1.117 6 L CA 1.990 56.854 54.840 0.041 0.000 0.782 6 L CB -0.727 41.366 42.059 0.056 0.000 0.914 6 L HN 0.629 nan 8.230 nan 0.000 0.441 7 T N -4.489 110.049 114.554 -0.026 0.000 3.009 7 T HA -0.070 4.280 4.350 -0.000 0.000 0.258 7 T C 1.824 176.499 174.700 -0.042 0.000 1.063 7 T CA 0.343 62.427 62.100 -0.026 0.000 1.139 7 T CB -0.103 68.761 68.868 -0.006 0.000 0.890 7 T HN 0.146 nan 8.240 nan 0.000 0.471 8 M N 0.549 120.098 119.600 -0.085 0.000 2.229 8 M HA 0.153 4.633 4.480 -0.000 0.000 0.264 8 M C 2.116 178.461 176.300 0.074 0.000 1.063 8 M CA 1.190 56.485 55.300 -0.009 0.000 1.114 8 M CB -0.411 32.135 32.600 -0.090 0.000 1.387 8 M HN 0.285 nan 8.290 nan 0.000 0.420 9 L N -0.355 120.887 121.223 0.031 0.000 2.083 9 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 9 L C 1.636 178.525 176.870 0.031 0.000 1.083 9 L CA 1.351 56.214 54.840 0.039 0.000 0.752 9 L CB -0.682 41.393 42.059 0.027 0.000 0.899 9 L HN 0.361 nan 8.230 nan 0.000 0.433 10 N N -0.611 118.094 118.700 0.010 0.000 2.290 10 N HA -0.145 4.594 4.740 -0.000 0.000 0.179 10 N C 1.731 177.226 175.510 -0.026 0.000 1.016 10 N CA 0.490 53.537 53.050 -0.005 0.000 0.871 10 N CB 0.073 38.554 38.487 -0.009 0.000 0.987 10 N HN 0.244 nan 8.380 nan 0.000 0.431 11 E N -0.039 120.124 120.200 -0.061 0.000 2.110 11 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 11 E C 0.602 177.056 176.600 -0.243 0.000 0.988 11 E CA 0.980 57.278 56.400 -0.171 0.000 0.804 11 E CB 0.127 29.680 29.700 -0.244 0.000 0.745 11 E HN 0.534 nan 8.360 nan 0.000 0.458 12 H N -0.229 118.837 119.070 -0.008 0.000 2.594 12 H HA 0.152 4.708 4.556 -0.000 0.000 0.279 12 H C -0.311 175.019 175.328 0.004 0.000 1.042 12 H CA 0.289 56.336 56.048 -0.000 0.000 1.177 12 H CB 0.467 30.229 29.762 0.000 0.000 1.524 12 H HN 0.226 nan 8.280 nan 0.000 0.537 13 E N 0.735 120.982 120.200 0.078 0.000 2.228 13 E HA -0.148 4.202 4.350 -0.000 0.000 0.213 13 E C -0.419 176.209 176.600 0.046 0.000 1.282 13 E CA -0.007 56.419 56.400 0.044 0.000 0.707 13 E CB -1.282 28.438 29.700 0.034 0.000 1.150 13 E HN 0.087 nan 8.360 nan 0.000 0.362 14 V N 1.295 121.239 119.914 0.049 0.000 2.585 14 V HA -0.075 4.045 4.120 -0.000 0.000 0.296 14 V C 1.488 177.548 176.094 -0.057 0.000 1.035 14 V CA 0.524 62.841 62.300 0.029 0.000 1.084 14 V CB 1.195 33.040 31.823 0.038 0.000 0.953 14 V HN 0.271 nan 8.190 nan 0.000 0.483 15 K N 3.321 123.664 120.400 -0.096 0.000 2.335 15 K HA 0.306 4.625 4.320 -0.000 0.000 0.195 15 K C -0.191 175.916 176.600 -0.822 0.000 1.058 15 K CA 0.704 56.751 56.287 -0.401 0.000 0.988 15 K CB 0.395 32.687 32.500 -0.347 0.000 0.880 15 K HN 0.537 nan 8.250 nan 0.000 0.513 16 F N -0.590 119.351 119.950 -0.015 0.000 2.626 16 F HA 0.396 4.923 4.527 -0.000 0.000 0.311 16 F C -0.446 175.347 175.800 -0.012 0.000 1.088 16 F CA -1.247 56.730 58.000 -0.038 0.000 0.949 16 F CB 1.776 40.769 39.000 -0.013 0.000 1.322 16 F HN -0.495 nan 8.300 nan 0.000 0.461 17 V N 1.037 121.051 119.914 0.168 0.000 2.444 17 V HA 0.308 4.428 4.120 -0.000 0.000 0.294 17 V C -1.374 174.803 176.094 0.139 0.000 1.022 17 V CA -0.617 61.744 62.300 0.102 0.000 0.850 17 V CB 1.736 33.545 31.823 -0.024 0.000 0.992 17 V HN 0.667 nan 8.190 nan 0.000 0.426 18 D N 4.482 124.989 120.400 0.178 0.000 2.412 18 D HA 0.426 5.066 4.640 -0.000 0.000 0.224 18 D C -0.655 175.745 176.300 0.167 0.000 1.093 18 D CA -0.348 53.778 54.000 0.210 0.000 0.850 18 D CB 1.027 42.028 40.800 0.336 0.000 1.046 18 D HN 0.162 nan 8.370 nan 0.000 0.507 19 L N 4.433 125.749 121.223 0.155 0.000 2.313 19 L HA 0.389 4.729 4.340 -0.000 0.000 0.282 19 L C 0.623 177.609 176.870 0.195 0.000 1.092 19 L CA 0.255 55.188 54.840 0.156 0.000 0.831 19 L CB 0.460 42.597 42.059 0.129 0.000 1.159 19 L HN 0.369 nan 8.230 nan 0.000 0.442 20 R N 4.156 124.761 120.500 0.175 0.000 2.711 20 R HA 0.806 5.146 4.340 -0.000 0.000 0.284 20 R C -0.970 175.491 176.300 0.268 0.000 0.968 20 R CA -0.627 55.568 56.100 0.159 0.000 0.924 20 R CB 2.268 32.584 30.300 0.027 0.000 1.162 20 R HN 0.526 nan 8.270 nan 0.000 0.465 21 F N -2.463 117.494 119.950 0.012 0.000 2.779 21 F HA 0.570 5.097 4.527 -0.000 0.000 0.316 21 F C -1.261 174.571 175.800 0.055 0.000 1.164 21 F CA -0.960 57.054 58.000 0.023 0.000 0.924 21 F CB 1.740 40.752 39.000 0.022 0.000 1.348 21 F HN 0.189 nan 8.300 nan 0.000 0.467 22 T N 1.204 115.869 114.554 0.185 0.000 2.856 22 T HA 0.434 4.784 4.350 -0.000 0.000 0.283 22 T C -1.078 173.749 174.700 0.213 0.000 1.008 22 T CA -0.508 61.648 62.100 0.094 0.000 0.997 22 T CB 1.495 70.473 68.868 0.184 0.000 0.992 22 T HN 0.777 nan 8.240 nan 0.000 0.454 23 D N 0.727 121.147 120.400 0.033 0.000 2.466 23 D HA 0.248 4.888 4.640 -0.000 0.000 0.262 23 D C 1.221 177.600 176.300 0.133 0.000 1.177 23 D CA -0.522 53.449 54.000 -0.049 0.000 1.035 23 D CB -0.132 40.486 40.800 -0.302 0.000 1.105 23 D HN 0.321 nan 8.370 nan 0.000 0.551 24 T N -0.437 114.202 114.554 0.141 0.000 2.720 24 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 24 T C 1.536 176.380 174.700 0.241 0.000 1.037 24 T CA 1.486 63.760 62.100 0.290 0.000 1.144 24 T CB -0.210 68.854 68.868 0.326 0.000 0.864 24 T HN 0.415 nan 8.240 nan 0.000 0.444 25 K N 0.130 120.592 120.400 0.103 0.000 2.283 25 K HA 0.099 4.419 4.320 -0.000 0.000 0.202 25 K C 1.625 178.291 176.600 0.110 0.000 1.048 25 K CA 0.763 57.101 56.287 0.086 0.000 0.948 25 K CB 0.032 32.536 32.500 0.006 0.000 0.742 25 K HN 0.476 nan 8.250 nan 0.000 0.458 26 G N 1.547 110.409 108.800 0.102 0.000 2.175 26 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.182 26 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.182 26 G C -0.299 174.628 174.900 0.044 0.000 1.003 26 G CA -0.335 44.820 45.100 0.091 0.000 0.666 26 G HN 0.151 nan 8.290 nan 0.000 0.506 27 K N 1.677 122.084 120.400 0.012 0.000 2.258 27 K HA 0.519 4.839 4.320 -0.000 0.000 0.284 27 K C 0.463 177.022 176.600 -0.069 0.000 1.051 27 K CA -0.500 55.774 56.287 -0.022 0.000 0.923 27 K CB 0.617 33.095 32.500 -0.037 0.000 1.046 27 K HN 0.290 nan 8.250 nan 0.000 0.474 28 E N 3.192 123.357 120.200 -0.058 0.000 2.414 28 E HA -0.023 4.327 4.350 -0.000 0.000 0.263 28 E C -0.535 175.939 176.600 -0.211 0.000 1.000 28 E CA 0.088 56.418 56.400 -0.116 0.000 0.914 28 E CB 0.536 30.196 29.700 -0.066 0.000 0.948 28 E HN 0.475 nan 8.360 nan 0.000 0.444 29 Q N 2.455 121.998 119.800 -0.429 0.000 2.416 29 Q HA 0.385 4.725 4.340 -0.000 0.000 0.279 29 Q C -0.470 175.332 176.000 -0.331 0.000 1.101 29 Q CA -0.867 54.634 55.803 -0.503 0.000 0.830 29 Q CB 2.191 30.276 28.738 -1.088 0.000 1.402 29 Q HN 0.710 nan 8.270 nan 0.000 0.445 30 H N -2.211 116.697 119.070 -0.271 0.000 3.014 30 H HA 0.737 5.293 4.556 -0.000 0.000 0.337 30 H C -1.758 173.583 175.328 0.022 0.000 1.320 30 H CA -0.861 55.145 56.048 -0.069 0.000 1.128 30 H CB 1.054 30.800 29.762 -0.025 0.000 1.862 30 H HN 0.433 nan 8.280 nan 0.000 0.536 31 V N 1.132 120.968 119.914 -0.131 0.000 3.012 31 V HA 0.601 4.721 4.120 -0.000 0.000 0.307 31 V C -1.186 174.864 176.094 -0.073 0.000 1.166 31 V CA -0.146 62.040 62.300 -0.191 0.000 0.974 31 V CB 2.350 34.146 31.823 -0.046 0.000 1.040 31 V HN 1.130 nan 8.190 nan 0.000 0.428 32 T N 7.076 121.574 114.554 -0.093 0.000 2.856 32 T HA 0.726 5.076 4.350 -0.000 0.000 0.283 32 T C -0.502 174.204 174.700 0.009 0.000 1.008 32 T CA -0.243 61.849 62.100 -0.013 0.000 0.997 32 T CB 1.287 70.109 68.868 -0.076 0.000 0.992 32 T HN 0.927 nan 8.240 nan 0.000 0.454 33 I N -0.375 120.219 120.570 0.041 0.000 2.730 33 I HA 0.699 4.869 4.170 -0.000 0.000 0.298 33 I C -3.241 172.870 176.117 -0.010 0.000 1.089 33 I CA -3.437 57.854 61.300 -0.016 0.000 1.041 33 I CB 2.472 40.394 38.000 -0.130 0.000 1.235 33 I HN 0.288 nan 8.210 nan 0.000 0.423 34 P HA 0.124 nan 4.420 nan 0.000 0.269 34 P C 0.502 177.480 177.300 -0.536 0.000 1.209 34 P CA 0.079 62.873 63.100 -0.509 0.000 0.776 34 P CB 1.082 32.217 31.700 -0.943 0.000 0.876 35 A N 3.090 125.624 122.820 -0.476 0.000 1.940 35 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 35 A C 1.665 179.107 177.584 -0.236 0.000 1.176 35 A CA 2.173 54.038 52.037 -0.286 0.000 0.631 35 A CB -1.813 17.070 19.000 -0.195 0.000 0.814 35 A HN 0.811 nan 8.150 nan 0.000 0.446 36 H N -1.475 117.499 119.070 -0.159 0.000 2.568 36 H HA 0.061 4.617 4.556 -0.000 0.000 0.281 36 H C 1.324 176.580 175.328 -0.121 0.000 1.028 36 H CA 1.288 57.264 56.048 -0.119 0.000 1.199 36 H CB -0.225 29.476 29.762 -0.102 0.000 1.352 36 H HN 0.393 nan 8.280 nan 0.000 0.605 37 Q N 0.563 120.269 119.800 -0.156 0.000 2.360 37 Q HA 0.197 4.537 4.340 -0.000 0.000 0.202 37 Q C -0.072 175.756 176.000 -0.286 0.000 0.915 37 Q CA 0.055 55.776 55.803 -0.137 0.000 0.943 37 Q CB 0.884 29.489 28.738 -0.222 0.000 1.064 37 Q HN 0.363 nan 8.270 nan 0.000 0.511 38 V N 3.689 123.411 119.914 -0.320 0.000 2.368 38 V HA 0.141 4.261 4.120 -0.000 0.000 0.266 38 V C 0.034 176.101 176.094 -0.045 0.000 1.045 38 V CA -0.392 61.678 62.300 -0.382 0.000 0.899 38 V CB 0.401 32.035 31.823 -0.314 0.000 1.006 38 V HN 0.369 nan 8.190 nan 0.000 0.470 39 N N 4.378 123.117 118.700 0.064 0.000 3.229 39 N HA 0.644 5.384 4.740 -0.000 0.000 0.315 39 N C 0.771 176.450 175.510 0.283 0.000 1.520 39 N CA -0.242 52.901 53.050 0.155 0.000 0.769 39 N CB 1.147 39.693 38.487 0.098 0.000 1.766 39 N HN 0.297 nan 8.380 nan 0.000 0.618 40 A N -0.159 122.796 122.820 0.226 0.000 1.877 40 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 40 A C 1.647 179.371 177.584 0.233 0.000 1.186 40 A CA 1.489 53.673 52.037 0.244 0.000 0.620 40 A CB -1.015 18.071 19.000 0.143 0.000 0.822 40 A HN 0.748 nan 8.150 nan 0.000 0.443 41 E N -1.047 119.251 120.200 0.164 0.000 2.049 41 E HA -0.265 4.085 4.350 -0.000 0.000 0.198 41 E C 1.808 178.476 176.600 0.113 0.000 1.007 41 E CA 1.459 57.931 56.400 0.120 0.000 0.809 41 E CB -0.514 29.244 29.700 0.096 0.000 0.749 41 E HN 0.708 nan 8.360 nan 0.000 0.450 42 F N 0.800 120.718 119.950 -0.055 0.000 2.063 42 F HA -0.339 4.188 4.527 -0.000 0.000 0.297 42 F C 2.084 177.713 175.800 -0.286 0.000 1.099 42 F CA 1.790 59.664 58.000 -0.210 0.000 1.220 42 F CB -0.308 38.489 39.000 -0.339 0.000 0.972 42 F HN -0.062 nan 8.300 nan 0.000 0.487 43 F N 0.197 120.060 119.950 -0.144 0.000 2.259 43 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 43 F C 2.245 177.953 175.800 -0.154 0.000 1.088 43 F CA 1.447 59.312 58.000 -0.226 0.000 1.358 43 F CB -0.369 38.591 39.000 -0.067 0.000 1.040 43 F HN 0.005 nan 8.300 nan 0.000 0.505 44 E N -0.176 120.072 120.200 0.080 0.000 2.190 44 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 44 E C 1.545 178.136 176.600 -0.015 0.000 0.978 44 E CA 1.085 57.508 56.400 0.039 0.000 0.839 44 E CB -0.014 29.719 29.700 0.055 0.000 0.787 44 E HN 0.540 nan 8.360 nan 0.000 0.473 45 E N -0.144 120.034 120.200 -0.037 0.000 2.562 45 E HA 0.254 4.604 4.350 -0.000 0.000 0.214 45 E C 0.951 177.501 176.600 -0.083 0.000 0.979 45 E CA 0.161 56.535 56.400 -0.044 0.000 1.002 45 E CB 0.659 30.352 29.700 -0.011 0.000 1.048 45 E HN 0.108 nan 8.360 nan 0.000 0.488 46 G N 1.749 110.440 108.800 -0.182 0.000 2.641 46 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 46 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 46 G C -0.607 174.256 174.900 -0.061 0.000 1.315 46 G CA -0.050 44.904 45.100 -0.243 0.000 0.907 46 G HN 0.122 nan 8.290 nan 0.000 0.572 47 K N -0.501 119.890 120.400 -0.014 0.000 2.375 47 K HA 0.588 4.908 4.320 -0.000 0.000 0.249 47 K C 0.180 176.822 176.600 0.070 0.000 0.942 47 K CA -0.988 55.340 56.287 0.069 0.000 0.806 47 K CB 1.616 34.193 32.500 0.129 0.000 1.227 47 K HN 0.463 nan 8.250 nan 0.000 0.430 48 M N 2.790 122.445 119.600 0.091 0.000 2.249 48 M HA 0.442 4.921 4.480 -0.000 0.000 0.351 48 M C -0.059 176.380 176.300 0.230 0.000 1.180 48 M CA -0.380 54.995 55.300 0.125 0.000 1.127 48 M CB -0.027 32.606 32.600 0.055 0.000 1.546 48 M HN 0.610 nan 8.290 nan 0.000 0.461 49 F N -0.356 119.562 119.950 -0.053 0.000 2.686 49 F HA 0.502 5.029 4.527 -0.000 0.000 0.311 49 F C -0.981 174.799 175.800 -0.033 0.000 1.128 49 F CA -1.464 56.515 58.000 -0.035 0.000 0.946 49 F CB 1.126 40.106 39.000 -0.034 0.000 1.336 49 F HN 0.465 nan 8.300 nan 0.000 0.457 50 D N 1.599 121.813 120.400 -0.310 0.000 2.339 50 D HA 0.329 4.969 4.640 -0.000 0.000 0.256 50 D C 1.057 176.988 176.300 -0.615 0.000 1.214 50 D CA 0.706 54.483 54.000 -0.370 0.000 0.877 50 D CB 1.644 42.377 40.800 -0.113 0.000 1.111 50 D HN 0.824 nan 8.370 nan 0.000 0.478 51 G N 2.272 110.716 108.800 -0.594 0.000 2.394 51 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.214 51 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.214 51 G C 1.506 176.377 174.900 -0.049 0.000 1.176 51 G CA 0.775 45.641 45.100 -0.390 0.000 0.786 51 G HN 0.594 nan 8.290 nan 0.000 0.533 52 S N 1.449 117.113 115.700 -0.060 0.000 2.484 52 S HA -0.189 4.281 4.470 -0.000 0.000 0.250 52 S C 2.300 176.921 174.600 0.035 0.000 0.995 52 S CA 1.975 60.182 58.200 0.013 0.000 0.967 52 S CB -0.558 62.635 63.200 -0.012 0.000 0.752 52 S HN 0.533 nan 8.310 nan 0.000 0.517 53 S N 1.071 116.790 115.700 0.033 0.000 2.436 53 S HA 0.242 4.712 4.470 -0.000 0.000 0.228 53 S C 0.793 175.414 174.600 0.036 0.000 1.014 53 S CA -0.122 58.105 58.200 0.046 0.000 0.950 53 S CB -0.509 62.734 63.200 0.072 0.000 0.784 53 S HN 0.460 nan 8.310 nan 0.000 0.504 54 I N 2.962 123.554 120.570 0.038 0.000 2.428 54 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 54 I C 1.177 177.198 176.117 -0.161 0.000 1.019 54 I CA -0.567 60.644 61.300 -0.149 0.000 1.351 54 I CB 0.164 37.881 38.000 -0.471 0.000 1.412 54 I HN 0.212 nan 8.210 nan 0.000 0.513 55 G N 3.364 112.047 108.800 -0.196 0.000 2.340 55 G HA2 0.364 4.324 3.960 -0.000 0.000 0.245 55 G HA3 0.364 4.324 3.960 -0.000 0.000 0.245 55 G C 0.915 175.771 174.900 -0.073 0.000 1.294 55 G CA 0.252 45.291 45.100 -0.102 0.000 0.896 55 G HN 1.219 nan 8.290 nan 0.000 0.522 56 G N 0.562 109.411 108.800 0.081 0.000 2.143 56 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 56 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 56 G C 0.485 175.694 174.900 0.516 0.000 0.991 56 G CA 0.661 45.891 45.100 0.217 0.000 0.689 56 G HN 0.538 nan 8.290 nan 0.000 0.522 57 W N -0.066 121.318 121.300 0.140 0.000 2.127 57 W HA 0.637 5.297 4.660 0.000 0.000 0.639 57 W C 1.009 177.621 176.519 0.156 0.000 1.437 57 W CA -0.953 56.523 57.345 0.219 0.000 0.964 57 W CB -0.472 29.125 29.460 0.229 0.000 3.456 57 W HN -0.145 nan 8.180 nan 0.000 0.747 58 K N 1.060 121.635 120.400 0.291 0.000 2.414 58 K HA 0.259 4.579 4.320 -0.000 0.000 0.272 58 K C 0.430 177.083 176.600 0.089 0.000 0.993 58 K CA 0.270 56.617 56.287 0.100 0.000 0.964 58 K CB 0.139 32.600 32.500 -0.065 0.000 0.925 58 K HN 0.486 nan 8.250 nan 0.000 0.487 59 G N 1.595 110.430 108.800 0.059 0.000 2.829 59 G HA2 0.134 4.094 3.960 -0.000 0.000 0.173 59 G HA3 0.134 4.094 3.960 -0.000 0.000 0.173 59 G C 1.333 176.243 174.900 0.016 0.000 1.476 59 G CA -0.374 44.753 45.100 0.045 0.000 1.072 59 G HN 0.529 nan 8.290 nan 0.000 0.577 60 I N -0.781 119.796 120.570 0.013 0.000 2.335 60 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 60 I C 1.484 177.596 176.117 -0.008 0.000 1.129 60 I CA 1.879 63.180 61.300 0.003 0.000 1.402 60 I CB -1.358 36.645 38.000 0.005 0.000 1.069 60 I HN 0.263 nan 8.210 nan 0.000 0.424 61 N N 0.669 119.363 118.700 -0.010 0.000 2.463 61 N HA -0.009 4.731 4.740 -0.000 0.000 0.183 61 N C 0.193 175.683 175.510 -0.034 0.000 1.064 61 N CA 0.370 53.409 53.050 -0.019 0.000 0.879 61 N CB 0.274 38.754 38.487 -0.013 0.000 1.148 61 N HN 0.473 nan 8.380 nan 0.000 0.451 62 E N -0.287 119.888 120.200 -0.042 0.000 2.598 62 E HA 0.239 4.589 4.350 -0.000 0.000 0.233 62 E C 0.522 177.057 176.600 -0.108 0.000 1.173 62 E CA -0.219 56.139 56.400 -0.070 0.000 1.473 62 E CB 0.317 29.978 29.700 -0.065 0.000 1.398 62 E HN 0.114 nan 8.360 nan 0.000 0.431 63 S N -0.361 115.277 115.700 -0.102 0.000 2.359 63 S HA -0.200 4.270 4.470 -0.000 0.000 0.223 63 S C 0.637 175.100 174.600 -0.228 0.000 1.039 63 S CA 0.980 59.095 58.200 -0.142 0.000 1.042 63 S CB -0.399 62.735 63.200 -0.110 0.000 0.915 63 S HN 0.337 nan 8.310 nan 0.000 0.439 64 D N 1.203 121.485 120.400 -0.196 0.000 2.389 64 D HA 0.615 5.255 4.640 -0.000 0.000 0.247 64 D C -0.402 175.739 176.300 -0.265 0.000 1.128 64 D CA 0.473 54.334 54.000 -0.233 0.000 0.884 64 D CB 0.572 41.288 40.800 -0.141 0.000 1.194 64 D HN 0.142 nan 8.370 nan 0.000 0.441 65 M N 1.316 120.717 119.600 -0.332 0.000 2.716 65 M HA 0.491 4.971 4.480 -0.000 0.000 0.278 65 M C -1.671 174.616 176.300 -0.023 0.000 1.281 65 M CA -0.815 54.327 55.300 -0.263 0.000 0.814 65 M CB 2.277 34.618 32.600 -0.431 0.000 1.719 65 M HN 0.083 nan 8.290 nan 0.000 0.457 66 V N 2.342 122.269 119.914 0.021 0.000 2.513 66 V HA 0.487 4.607 4.120 -0.000 0.000 0.299 66 V C -0.816 175.289 176.094 0.017 0.000 1.035 66 V CA -0.747 61.585 62.300 0.053 0.000 0.889 66 V CB 1.517 33.322 31.823 -0.029 0.000 0.988 66 V HN 0.637 nan 8.190 nan 0.000 0.440 67 L N 5.087 126.272 121.223 -0.063 0.000 2.259 67 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 67 L C -0.256 176.497 176.870 -0.194 0.000 1.051 67 L CA -0.326 54.372 54.840 -0.237 0.000 0.824 67 L CB 1.221 43.076 42.059 -0.339 0.000 1.206 67 L HN 0.633 nan 8.230 nan 0.000 0.429 68 M N 8.361 127.853 119.600 -0.180 0.000 2.055 68 M HA 0.404 4.884 4.480 -0.000 0.000 0.347 68 M C -2.384 173.801 176.300 -0.193 0.000 1.123 68 M CA -2.601 52.584 55.300 -0.192 0.000 1.035 68 M CB 0.807 33.332 32.600 -0.124 0.000 1.484 68 M HN 0.088 nan 8.290 nan 0.000 0.428 69 P HA 0.041 nan 4.420 nan 0.000 0.267 69 P C -1.001 176.279 177.300 -0.033 0.000 1.205 69 P CA 0.165 63.129 63.100 -0.225 0.000 0.765 69 P CB 0.485 31.821 31.700 -0.607 0.000 0.828 70 D N 2.870 123.298 120.400 0.046 0.000 2.473 70 D HA 0.258 4.898 4.640 -0.000 0.000 0.226 70 D C 1.234 177.621 176.300 0.144 0.000 1.089 70 D CA -0.715 53.334 54.000 0.082 0.000 0.883 70 D CB 0.764 41.596 40.800 0.054 0.000 1.029 70 D HN 0.255 nan 8.370 nan 0.000 0.517 71 A N 2.895 125.834 122.820 0.198 0.000 2.131 71 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 71 A C 2.055 179.723 177.584 0.140 0.000 1.158 71 A CA 1.805 53.962 52.037 0.200 0.000 0.665 71 A CB -0.379 18.639 19.000 0.030 0.000 0.795 71 A HN 0.584 nan 8.150 nan 0.000 0.460 72 S N -0.545 115.214 115.700 0.099 0.000 2.453 72 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 72 S C 1.690 176.348 174.600 0.096 0.000 1.005 72 S CA 1.532 59.781 58.200 0.082 0.000 0.949 72 S CB -1.047 62.183 63.200 0.050 0.000 0.774 72 S HN 0.800 nan 8.310 nan 0.000 0.510 73 T N -0.490 114.126 114.554 0.103 0.000 3.129 73 T HA 0.502 4.852 4.350 -0.000 0.000 0.251 73 T C 0.683 175.440 174.700 0.094 0.000 1.117 73 T CA 0.172 62.327 62.100 0.091 0.000 1.034 73 T CB -0.476 68.442 68.868 0.084 0.000 0.968 73 T HN 0.554 nan 8.240 nan 0.000 0.526 74 A N 1.255 124.150 122.820 0.124 0.000 2.561 74 A HA 0.517 4.837 4.320 -0.000 0.000 0.251 74 A C 0.072 177.696 177.584 0.068 0.000 1.062 74 A CA -0.190 51.910 52.037 0.105 0.000 0.761 74 A CB -0.244 18.825 19.000 0.116 0.000 0.986 74 A HN 0.773 nan 8.150 nan 0.000 0.510 75 V N 5.197 125.122 119.914 0.019 0.000 2.969 75 V HA 0.375 4.495 4.120 -0.000 0.000 0.304 75 V C -0.735 175.309 176.094 -0.083 0.000 1.192 75 V CA -1.022 61.261 62.300 -0.029 0.000 0.962 75 V CB 1.794 33.602 31.823 -0.025 0.000 1.045 75 V HN 0.772 nan 8.190 nan 0.000 0.428 76 I N 4.269 124.748 120.570 -0.153 0.000 2.648 76 I HA 0.202 4.372 4.170 -0.000 0.000 0.284 76 I C 0.520 176.515 176.117 -0.202 0.000 1.153 76 I CA 0.435 61.614 61.300 -0.202 0.000 1.426 76 I CB 0.775 38.571 38.000 -0.340 0.000 1.381 76 I HN 0.714 nan 8.210 nan 0.000 0.571 77 D N 8.856 129.133 120.400 -0.205 0.000 2.312 77 D HA 0.157 4.797 4.640 -0.000 0.000 0.252 77 D C -1.706 174.382 176.300 -0.355 0.000 1.150 77 D CA -1.341 52.456 54.000 -0.337 0.000 0.870 77 D CB 1.989 42.452 40.800 -0.560 0.000 1.153 77 D HN 0.286 nan 8.370 nan 0.000 0.457 78 P HA 0.067 nan 4.420 nan 0.000 0.249 78 P C 0.547 177.487 177.300 -0.600 0.000 1.229 78 P CA 0.237 62.977 63.100 -0.600 0.000 0.788 78 P CB 0.111 31.365 31.700 -0.744 0.000 1.072 79 F N -1.267 118.629 119.950 -0.089 0.000 2.557 79 F HA 0.282 4.809 4.527 -0.000 0.000 0.278 79 F C 1.479 177.380 175.800 0.169 0.000 1.051 79 F CA -0.816 57.185 58.000 0.002 0.000 1.357 79 F CB -1.076 37.900 39.000 -0.041 0.000 1.104 79 F HN -0.294 nan 8.300 nan 0.000 0.654 80 F N 0.836 120.918 119.950 0.221 0.000 2.628 80 F HA 0.129 4.656 4.527 -0.000 0.000 0.362 80 F C 1.635 177.495 175.800 0.100 0.000 1.148 80 F CA -0.343 57.739 58.000 0.137 0.000 1.352 80 F CB 0.544 39.606 39.000 0.104 0.000 1.081 80 F HN 0.025 nan 8.300 nan 0.000 0.605 81 A N 1.960 124.938 122.820 0.265 0.000 1.930 81 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 81 A C 0.518 178.198 177.584 0.159 0.000 1.175 81 A CA 0.941 53.078 52.037 0.167 0.000 0.627 81 A CB -0.286 18.780 19.000 0.109 0.000 0.815 81 A HN 0.680 nan 8.150 nan 0.000 0.443 82 D N 0.018 120.531 120.400 0.188 0.000 2.168 82 D HA 0.278 4.918 4.640 -0.000 0.000 0.246 82 D C -0.609 175.846 176.300 0.259 0.000 1.050 82 D CA -0.033 54.101 54.000 0.224 0.000 0.857 82 D CB 1.443 42.435 40.800 0.319 0.000 1.169 82 D HN 0.052 nan 8.370 nan 0.000 0.453 83 S N 1.133 116.951 115.700 0.198 0.000 2.629 83 S HA 0.118 4.588 4.470 -0.000 0.000 0.302 83 S C 0.014 174.740 174.600 0.211 0.000 1.244 83 S CA 0.207 58.505 58.200 0.162 0.000 1.098 83 S CB -0.327 62.941 63.200 0.113 0.000 0.858 83 S HN 0.516 nan 8.310 nan 0.000 0.502 84 T N 4.594 119.272 114.554 0.206 0.000 2.912 84 T HA 0.562 4.912 4.350 -0.000 0.000 0.299 84 T C -1.133 173.641 174.700 0.124 0.000 1.052 84 T CA -0.916 61.330 62.100 0.245 0.000 0.996 84 T CB 1.192 70.319 68.868 0.431 0.000 1.070 84 T HN 0.431 nan 8.240 nan 0.000 0.465 85 L N 4.935 126.222 121.223 0.107 0.000 2.282 85 L HA 0.685 5.025 4.340 -0.000 0.000 0.288 85 L C -0.698 176.216 176.870 0.073 0.000 1.033 85 L CA -0.756 54.113 54.840 0.049 0.000 0.807 85 L CB 0.830 42.916 42.059 0.044 0.000 1.209 85 L HN 0.722 nan 8.230 nan 0.000 0.423 86 I N 6.154 126.740 120.570 0.028 0.000 2.365 86 I HA 0.352 4.521 4.170 -0.000 0.000 0.291 86 I C -0.423 175.730 176.117 0.061 0.000 1.004 86 I CA -0.173 61.146 61.300 0.031 0.000 1.311 86 I CB 0.990 38.957 38.000 -0.056 0.000 1.401 86 I HN 0.474 nan 8.210 nan 0.000 0.491 87 I N 5.959 126.586 120.570 0.095 0.000 2.500 87 I HA 0.333 4.503 4.170 -0.000 0.000 0.286 87 I C -0.065 176.115 176.117 0.104 0.000 1.063 87 I CA -0.640 60.733 61.300 0.121 0.000 1.062 87 I CB 1.846 39.956 38.000 0.184 0.000 1.223 87 I HN 0.561 nan 8.210 nan 0.000 0.435 88 R N 4.337 124.889 120.500 0.087 0.000 2.594 88 R HA 0.519 4.859 4.340 -0.000 0.000 0.272 88 R C -1.152 175.191 176.300 0.071 0.000 1.074 88 R CA 0.241 56.392 56.100 0.085 0.000 1.105 88 R CB 0.724 31.073 30.300 0.080 0.000 1.008 88 R HN 0.697 nan 8.270 nan 0.000 0.472 89 C N 1.963 121.304 119.300 0.068 0.000 2.889 89 C HA 0.518 4.978 4.460 -0.000 0.000 0.307 89 C C -0.989 173.990 174.990 -0.018 0.000 1.251 89 C CA -0.927 58.090 59.018 -0.001 0.000 1.593 89 C CB 2.067 29.775 27.740 -0.053 0.000 2.104 89 C HN 0.777 nan 8.230 nan 0.000 0.476 90 D N 0.813 121.175 120.400 -0.064 0.000 2.326 90 D HA 0.492 5.132 4.640 -0.000 0.000 0.248 90 D C -0.714 175.521 176.300 -0.109 0.000 1.001 90 D CA -0.187 53.770 54.000 -0.073 0.000 0.961 90 D CB 1.393 42.152 40.800 -0.068 0.000 1.183 90 D HN 0.216 nan 8.370 nan 0.000 0.502 91 I N 2.092 122.603 120.570 -0.098 0.000 2.330 91 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 91 I C 0.121 176.191 176.117 -0.078 0.000 1.001 91 I CA -0.344 60.891 61.300 -0.108 0.000 1.193 91 I CB 0.455 38.377 38.000 -0.130 0.000 1.345 91 I HN 0.116 nan 8.210 nan 0.000 0.461 92 L N 4.166 125.341 121.223 -0.080 0.000 2.330 92 L HA 0.493 4.833 4.340 -0.000 0.000 0.271 92 L C 0.300 177.111 176.870 -0.099 0.000 1.013 92 L CA -1.045 53.754 54.840 -0.070 0.000 0.816 92 L CB 1.676 43.698 42.059 -0.063 0.000 1.287 92 L HN 0.406 nan 8.230 nan 0.000 0.435 93 E N 2.599 122.750 120.200 -0.081 0.000 2.360 93 E HA 0.215 4.565 4.350 -0.000 0.000 0.269 93 E C -2.405 174.144 176.600 -0.085 0.000 1.022 93 E CA -1.492 54.846 56.400 -0.104 0.000 0.887 93 E CB 0.827 30.494 29.700 -0.053 0.000 0.990 93 E HN 0.145 nan 8.360 nan 0.000 0.426 94 P HA 0.130 nan 4.420 nan 0.000 0.269 94 P C 0.610 177.880 177.300 -0.051 0.000 1.209 94 P CA 0.752 63.811 63.100 -0.069 0.000 0.776 94 P CB 1.007 32.661 31.700 -0.077 0.000 0.876 95 G N 1.876 110.653 108.800 -0.039 0.000 4.754 95 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.222 95 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.222 95 G C 1.492 176.376 174.900 -0.027 0.000 1.377 95 G CA 0.953 46.036 45.100 -0.029 0.000 0.942 95 G HN 0.655 nan 8.290 nan 0.000 0.671 96 T N 0.442 114.978 114.554 -0.029 0.000 2.833 96 T HA 0.097 4.447 4.350 -0.000 0.000 0.269 96 T C 1.570 176.254 174.700 -0.026 0.000 1.054 96 T CA 1.965 64.050 62.100 -0.025 0.000 1.135 96 T CB -0.317 68.537 68.868 -0.024 0.000 0.869 96 T HN 1.512 nan 8.240 nan 0.000 0.466 97 L N 0.680 121.883 121.223 -0.034 0.000 3.737 97 L HA -0.162 4.178 4.340 -0.000 0.000 0.418 97 L C 1.308 178.158 176.870 -0.033 0.000 1.216 97 L CA 0.898 55.717 54.840 -0.036 0.000 0.915 97 L CB -1.713 40.327 42.059 -0.031 0.000 1.834 97 L HN 0.380 nan 8.230 nan 0.000 0.943 98 Q N 0.797 120.578 119.800 -0.032 0.000 2.036 98 Q HA 0.436 4.776 4.340 -0.000 0.000 0.195 98 Q C 1.112 177.092 176.000 -0.033 0.000 0.971 98 Q CA 1.598 57.384 55.803 -0.028 0.000 0.826 98 Q CB 0.308 29.032 28.738 -0.023 0.000 0.896 98 Q HN 0.700 nan 8.270 nan 0.000 0.449 99 G N -0.204 108.578 108.800 -0.031 0.000 2.897 99 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.392 99 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.392 99 G C -1.436 173.452 174.900 -0.020 0.000 1.263 99 G CA -0.510 44.567 45.100 -0.039 0.000 1.185 99 G HN 0.173 nan 8.290 nan 0.000 0.573 100 Y N 2.757 122.937 120.300 -0.200 0.000 2.810 100 Y HA 0.117 4.667 4.550 -0.000 0.000 0.332 100 Y C 1.430 177.179 175.900 -0.252 0.000 1.243 100 Y CA 0.442 58.388 58.100 -0.257 0.000 1.537 100 Y CB 0.692 38.920 38.460 -0.387 0.000 1.265 100 Y HN 0.604 nan 8.280 nan 0.000 0.572 101 D N 4.250 124.366 120.400 -0.473 0.000 2.149 101 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 101 D C 1.689 177.581 176.300 -0.679 0.000 0.990 101 D CA 1.661 55.366 54.000 -0.491 0.000 0.839 101 D CB 0.121 40.713 40.800 -0.347 0.000 0.948 101 D HN 0.602 nan 8.370 nan 0.000 0.460 102 R N 0.176 119.895 120.500 -1.302 0.000 2.317 102 R HA 0.056 4.396 4.340 -0.000 0.000 0.208 102 R C -0.035 175.909 176.300 -0.594 0.000 0.914 102 R CA -0.110 55.439 56.100 -0.919 0.000 1.060 102 R CB 0.282 30.007 30.300 -0.958 0.000 1.015 102 R HN -0.015 nan 8.270 nan 0.000 0.498 103 D N 0.626 120.678 120.400 -0.579 0.000 2.338 103 D HA 0.055 4.695 4.640 -0.000 0.000 0.255 103 D C -1.790 174.418 176.300 -0.154 0.000 1.237 103 D CA -2.469 51.404 54.000 -0.212 0.000 0.883 103 D CB 1.472 42.175 40.800 -0.162 0.000 1.087 103 D HN -0.137 nan 8.370 nan 0.000 0.485 104 P HA -0.108 nan 4.420 nan 0.000 0.219 104 P C 1.246 178.366 177.300 -0.299 0.000 1.146 104 P CA 0.895 63.936 63.100 -0.098 0.000 0.808 104 P CB 0.235 31.971 31.700 0.061 0.000 0.779 105 R N -0.858 119.366 120.500 -0.460 0.000 2.093 105 R HA 0.020 4.360 4.340 -0.000 0.000 0.224 105 R C 2.161 178.317 176.300 -0.241 0.000 1.101 105 R CA 1.208 56.963 56.100 -0.576 0.000 0.979 105 R CB -0.358 29.609 30.300 -0.555 0.000 0.877 105 R HN 0.055 nan 8.270 nan 0.000 0.441 106 S N 0.831 116.413 115.700 -0.196 0.000 2.368 106 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 106 S C 1.831 176.330 174.600 -0.168 0.000 1.030 106 S CA 1.136 59.246 58.200 -0.150 0.000 0.999 106 S CB -0.125 62.987 63.200 -0.147 0.000 0.844 106 S HN 0.288 nan 8.310 nan 0.000 0.459 107 I N 1.545 121.971 120.570 -0.240 0.000 2.226 107 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 107 I C 2.646 178.631 176.117 -0.219 0.000 1.100 107 I CA 1.180 62.277 61.300 -0.338 0.000 1.374 107 I CB -0.498 37.171 38.000 -0.552 0.000 1.057 107 I HN 0.273 nan 8.210 nan 0.000 0.413 108 A N 0.662 123.421 122.820 -0.102 0.000 1.929 108 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 108 A C 2.319 179.927 177.584 0.040 0.000 1.176 108 A CA 1.344 53.399 52.037 0.030 0.000 0.628 108 A CB -0.328 18.788 19.000 0.195 0.000 0.816 108 A HN 0.290 nan 8.150 nan 0.000 0.444 109 K N -0.495 119.909 120.400 0.006 0.000 2.057 109 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 109 K C 2.283 178.898 176.600 0.024 0.000 1.050 109 K CA 1.324 57.626 56.287 0.024 0.000 0.935 109 K CB -0.176 32.324 32.500 0.000 0.000 0.715 109 K HN 0.370 nan 8.250 nan 0.000 0.439 110 R N 0.284 120.774 120.500 -0.017 0.000 2.105 110 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 110 R C 2.303 178.636 176.300 0.055 0.000 1.135 110 R CA 1.402 57.499 56.100 -0.005 0.000 0.967 110 R CB -0.345 29.911 30.300 -0.074 0.000 0.861 110 R HN 0.195 nan 8.270 nan 0.000 0.442 111 A N 0.978 123.826 122.820 0.046 0.000 1.969 111 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 111 A C 1.840 179.538 177.584 0.190 0.000 1.169 111 A CA 1.102 53.210 52.037 0.119 0.000 0.635 111 A CB -0.179 18.891 19.000 0.117 0.000 0.810 111 A HN 0.279 nan 8.150 nan 0.000 0.445 112 E N -0.207 120.082 120.200 0.148 0.000 2.152 112 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 112 E C 1.166 177.850 176.600 0.139 0.000 0.983 112 E CA 0.934 57.425 56.400 0.152 0.000 0.818 112 E CB -0.116 29.658 29.700 0.124 0.000 0.758 112 E HN 0.530 nan 8.360 nan 0.000 0.467 113 D N 0.395 120.870 120.400 0.125 0.000 2.078 113 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 113 D C 1.737 178.121 176.300 0.140 0.000 0.990 113 D CA 0.963 55.027 54.000 0.108 0.000 0.827 113 D CB -0.572 40.281 40.800 0.088 0.000 0.975 113 D HN 0.188 nan 8.370 nan 0.000 0.451 114 Y N 1.496 121.826 120.300 0.050 0.000 2.298 114 Y HA -0.194 4.356 4.550 -0.000 0.000 0.287 114 Y C 2.114 178.058 175.900 0.074 0.000 1.164 114 Y CA 1.075 59.209 58.100 0.057 0.000 1.229 114 Y CB -0.177 38.319 38.460 0.060 0.000 0.977 114 Y HN -0.029 nan 8.280 nan 0.000 0.538 115 L N 0.146 121.485 121.223 0.195 0.000 2.005 115 L HA -0.231 4.109 4.340 -0.000 0.000 0.207 115 L C 2.421 179.303 176.870 0.020 0.000 1.072 115 L CA 1.906 56.822 54.840 0.126 0.000 0.744 115 L CB -0.514 41.656 42.059 0.184 0.000 0.895 115 L HN 0.264 nan 8.230 nan 0.000 0.433 116 R N -0.421 120.101 120.500 0.037 0.000 2.091 116 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 116 R C 2.295 178.578 176.300 -0.029 0.000 1.136 116 R CA 1.407 57.515 56.100 0.015 0.000 0.959 116 R CB -0.416 29.902 30.300 0.031 0.000 0.856 116 R HN 0.509 nan 8.270 nan 0.000 0.437 117 A N 0.818 123.601 122.820 -0.061 0.000 1.865 117 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 117 A C 2.249 179.740 177.584 -0.155 0.000 1.191 117 A CA 2.241 54.218 52.037 -0.100 0.000 0.623 117 A CB -1.160 17.776 19.000 -0.106 0.000 0.826 117 A HN 0.531 nan 8.150 nan 0.000 0.444 118 T N -3.434 110.954 114.554 -0.277 0.000 3.025 118 T HA 0.246 4.596 4.350 -0.000 0.000 0.270 118 T C 1.614 176.255 174.700 -0.099 0.000 1.126 118 T CA 1.320 63.276 62.100 -0.239 0.000 1.105 118 T CB -0.676 68.011 68.868 -0.302 0.000 0.884 118 T HN 1.856 nan 8.240 nan 0.000 0.522 119 G N 1.267 110.027 108.800 -0.067 0.000 2.168 119 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.263 119 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.263 119 G C 0.837 175.742 174.900 0.008 0.000 0.977 119 G CA 0.428 45.516 45.100 -0.020 0.000 0.659 119 G HN 0.600 nan 8.290 nan 0.000 0.533 120 I N 0.222 120.801 120.570 0.015 0.000 2.361 120 I HA 0.183 4.353 4.170 -0.000 0.000 0.251 120 I C 1.569 177.733 176.117 0.079 0.000 1.133 120 I CA 1.606 62.943 61.300 0.062 0.000 1.413 120 I CB -0.420 37.640 38.000 0.099 0.000 1.073 120 I HN 0.722 nan 8.210 nan 0.000 0.424 121 A N 0.662 123.523 122.820 0.067 0.000 2.566 121 A HA 0.378 4.697 4.320 -0.000 0.000 0.290 121 A C -0.733 176.880 177.584 0.049 0.000 1.071 121 A CA -0.238 51.836 52.037 0.061 0.000 0.658 121 A CB 0.650 19.695 19.000 0.076 0.000 1.285 121 A HN 0.164 nan 8.150 nan 0.000 0.427 122 D N -0.999 119.425 120.400 0.039 0.000 2.417 122 D HA 0.272 4.911 4.640 -0.000 0.000 0.207 122 D C 0.433 176.762 176.300 0.048 0.000 1.075 122 D CA 1.105 55.129 54.000 0.039 0.000 0.851 122 D CB 0.432 41.249 40.800 0.029 0.000 0.976 122 D HN 0.861 nan 8.370 nan 0.000 0.505 123 T N -2.014 112.567 114.554 0.045 0.000 2.982 123 T HA 0.595 4.945 4.350 -0.000 0.000 0.321 123 T C -0.773 173.950 174.700 0.039 0.000 1.229 123 T CA -0.967 61.165 62.100 0.055 0.000 1.044 123 T CB 1.875 70.771 68.868 0.047 0.000 1.184 123 T HN -0.045 nan 8.240 nan 0.000 0.477 124 V N 2.016 121.980 119.914 0.084 0.000 2.483 124 V HA 0.705 4.825 4.120 -0.000 0.000 0.295 124 V C -0.799 175.343 176.094 0.081 0.000 1.035 124 V CA -1.007 61.338 62.300 0.075 0.000 0.896 124 V CB 1.234 33.207 31.823 0.250 0.000 0.986 124 V HN 0.782 nan 8.190 nan 0.000 0.447 125 L N 4.579 125.743 121.223 -0.098 0.000 2.305 125 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 125 L C -0.751 176.001 176.870 -0.196 0.000 1.013 125 L CA -0.264 54.529 54.840 -0.077 0.000 0.819 125 L CB 1.016 42.910 42.059 -0.275 0.000 1.227 125 L HN 0.518 nan 8.230 nan 0.000 0.417 126 F N 1.198 121.089 119.950 -0.099 0.000 2.467 126 F HA 0.674 5.201 4.527 -0.000 0.000 0.336 126 F C 0.779 176.526 175.800 -0.088 0.000 1.123 126 F CA -0.600 57.264 58.000 -0.227 0.000 0.964 126 F CB 2.355 41.028 39.000 -0.545 0.000 1.136 126 F HN 0.468 nan 8.300 nan 0.000 0.447 127 G N 5.100 113.924 108.800 0.039 0.000 3.749 127 G HA2 0.414 4.374 3.960 -0.000 0.000 0.339 127 G HA3 0.414 4.374 3.960 -0.000 0.000 0.339 127 G C -3.141 171.785 174.900 0.044 0.000 1.513 127 G CA -1.353 43.792 45.100 0.074 0.000 1.035 127 G HN 0.233 nan 8.290 nan 0.000 0.480 128 P HA 0.307 nan 4.420 nan 0.000 0.281 128 P C -0.557 176.769 177.300 0.043 0.000 1.249 128 P CA -0.241 62.926 63.100 0.112 0.000 0.810 128 P CB 2.126 33.960 31.700 0.223 0.000 1.008 129 E N 2.651 122.889 120.200 0.063 0.000 2.916 129 E HA 0.257 4.607 4.350 -0.000 0.000 0.217 129 E C -2.172 174.423 176.600 -0.009 0.000 1.100 129 E CA -1.969 54.439 56.400 0.013 0.000 0.891 129 E CB 0.747 30.472 29.700 0.040 0.000 1.311 129 E HN 0.408 nan 8.360 nan 0.000 0.421 130 P HA 0.080 nan 4.420 nan 0.000 0.276 130 P C -0.410 177.013 177.300 0.206 0.000 1.230 130 P CA 0.012 63.146 63.100 0.057 0.000 0.776 130 P CB 1.356 33.016 31.700 -0.068 0.000 0.888 131 E N 2.063 122.365 120.200 0.170 0.000 2.232 131 E HA 0.659 5.008 4.350 -0.000 0.000 0.264 131 E C -0.469 176.167 176.600 0.059 0.000 0.973 131 E CA -0.565 55.834 56.400 -0.002 0.000 0.849 131 E CB 1.051 30.666 29.700 -0.141 0.000 1.198 131 E HN 0.478 nan 8.360 nan 0.000 0.407 132 F N -1.399 118.340 119.950 -0.353 0.000 2.779 132 F HA 0.617 5.143 4.527 -0.000 0.000 0.316 132 F C -1.669 173.728 175.800 -0.671 0.000 1.164 132 F CA -1.268 56.390 58.000 -0.569 0.000 0.924 132 F CB 0.876 39.256 39.000 -1.034 0.000 1.348 132 F HN 0.252 nan 8.300 nan 0.000 0.467 133 F N 1.571 121.335 119.950 -0.309 0.000 2.522 133 F HA 0.717 5.244 4.527 -0.000 0.000 0.324 133 F C -0.685 174.787 175.800 -0.546 0.000 1.077 133 F CA -0.873 56.813 58.000 -0.523 0.000 0.944 133 F CB 2.159 40.690 39.000 -0.783 0.000 1.175 133 F HN 0.336 nan 8.300 nan 0.000 0.468 134 L N 4.236 125.278 121.223 -0.302 0.000 2.316 134 L HA 0.499 4.839 4.340 -0.000 0.000 0.280 134 L C -0.985 175.848 176.870 -0.062 0.000 1.006 134 L CA -0.292 54.443 54.840 -0.175 0.000 0.836 134 L CB 0.954 42.981 42.059 -0.053 0.000 1.221 134 L HN 0.570 nan 8.230 nan 0.000 0.418 135 F N 1.025 121.069 119.950 0.156 0.000 2.613 135 F HA 0.396 4.923 4.527 0.000 0.000 0.342 135 F C 0.819 176.695 175.800 0.126 0.000 1.066 135 F CA -0.889 57.203 58.000 0.153 0.000 1.002 135 F CB 1.815 40.910 39.000 0.158 0.000 1.319 135 F HN 0.391 nan 8.300 nan 0.000 0.495 136 D N -0.716 119.899 120.400 0.358 0.000 2.431 136 D HA 0.055 4.695 4.640 -0.000 0.000 0.227 136 D C -0.656 175.754 176.300 0.184 0.000 1.030 136 D CA 1.010 55.142 54.000 0.221 0.000 0.897 136 D CB 0.396 41.309 40.800 0.188 0.000 1.058 136 D HN 0.394 nan 8.370 nan 0.000 0.500 137 D N -0.332 120.178 120.400 0.182 0.000 2.964 137 D HA 0.409 5.049 4.640 -0.000 0.000 0.234 137 D C -1.735 174.620 176.300 0.090 0.000 1.223 137 D CA -0.635 53.435 54.000 0.116 0.000 0.889 137 D CB 1.937 42.786 40.800 0.082 0.000 1.609 137 D HN -0.192 nan 8.370 nan 0.000 0.523 138 I N 2.678 123.306 120.570 0.096 0.000 2.512 138 I HA 0.529 4.699 4.170 -0.000 0.000 0.287 138 I C -1.612 174.531 176.117 0.043 0.000 1.069 138 I CA -0.271 61.091 61.300 0.103 0.000 1.056 138 I CB 1.277 39.421 38.000 0.240 0.000 1.229 138 I HN 0.424 nan 8.210 nan 0.000 0.429 139 R N 6.881 127.401 120.500 0.032 0.000 2.628 139 R HA 0.824 5.163 4.340 -0.000 0.000 0.288 139 R C -1.667 174.611 176.300 -0.038 0.000 0.980 139 R CA -0.613 55.446 56.100 -0.068 0.000 0.891 139 R CB 2.068 32.389 30.300 0.036 0.000 1.188 139 R HN 0.597 nan 8.270 nan 0.000 0.450 140 F N -1.280 118.555 119.950 -0.192 0.000 2.741 140 F HA 0.850 5.377 4.527 -0.000 0.000 0.311 140 F C -0.712 174.791 175.800 -0.494 0.000 1.149 140 F CA -1.020 56.668 58.000 -0.520 0.000 0.930 140 F CB 1.382 40.210 39.000 -0.287 0.000 1.312 140 F HN 0.647 nan 8.300 nan 0.000 0.450 141 G N -0.230 108.394 108.800 -0.294 0.000 2.466 141 G HA2 0.820 4.780 3.960 -0.000 0.000 0.291 141 G HA3 0.820 4.780 3.960 -0.000 0.000 0.291 141 G C -2.433 172.463 174.900 -0.007 0.000 1.460 141 G CA -0.368 44.705 45.100 -0.045 0.000 0.791 141 G HN 1.894 nan 8.290 nan 0.000 0.505 142 A N -0.302 122.548 122.820 0.050 0.000 2.512 142 A HA 0.950 5.270 4.320 -0.000 0.000 0.294 142 A C -0.200 177.411 177.584 0.045 0.000 1.054 142 A CA 0.461 52.524 52.037 0.043 0.000 0.756 142 A CB 1.156 20.170 19.000 0.023 0.000 1.293 142 A HN 2.362 nan 8.150 nan 0.000 0.395 143 S N 1.436 117.162 115.700 0.043 0.000 2.776 143 S HA 0.619 5.089 4.470 -0.000 0.000 0.292 143 S C 0.899 175.519 174.600 0.034 0.000 1.187 143 S CA 0.019 58.240 58.200 0.035 0.000 0.834 143 S CB 0.462 63.680 63.200 0.031 0.000 1.199 143 S HN 1.434 nan 8.310 nan 0.000 0.514 144 I N 1.501 122.089 120.570 0.031 0.000 2.264 144 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 144 I C 2.021 178.160 176.117 0.036 0.000 1.111 144 I CA 2.066 63.388 61.300 0.036 0.000 1.382 144 I CB -0.204 37.815 38.000 0.031 0.000 1.060 144 I HN 0.831 nan 8.210 nan 0.000 0.418 145 S N -0.403 115.308 115.700 0.020 0.000 2.631 145 S HA 0.455 4.925 4.470 -0.000 0.000 0.217 145 S C 0.610 175.192 174.600 -0.029 0.000 0.958 145 S CA 0.093 58.294 58.200 0.003 0.000 0.920 145 S CB 0.038 63.234 63.200 -0.008 0.000 0.776 145 S HN 0.703 nan 8.310 nan 0.000 0.517 146 G N 0.149 108.940 108.800 -0.015 0.000 2.351 146 G HA2 0.430 4.390 3.960 -0.000 0.000 0.279 146 G HA3 0.430 4.390 3.960 -0.000 0.000 0.279 146 G C -1.187 173.716 174.900 0.005 0.000 1.297 146 G CA -0.232 44.836 45.100 -0.053 0.000 0.886 146 G HN 1.320 nan 8.290 nan 0.000 0.493 147 S N -0.748 114.959 115.700 0.012 0.000 2.595 147 S HA 0.837 5.307 4.470 -0.000 0.000 0.270 147 S C -1.104 173.564 174.600 0.113 0.000 1.145 147 S CA 0.115 58.351 58.200 0.060 0.000 0.825 147 S CB 2.038 65.239 63.200 0.001 0.000 1.107 147 S HN 2.550 nan 8.310 nan 0.000 0.461 148 H N -1.352 117.701 119.070 -0.028 0.000 2.950 148 H HA 0.793 5.349 4.556 0.000 0.000 0.307 148 H C -2.172 173.166 175.328 0.017 0.000 1.403 148 H CA -0.730 55.296 56.048 -0.036 0.000 1.145 148 H CB 0.934 30.666 29.762 -0.050 0.000 1.844 148 H HN 1.282 nan 8.280 nan 0.000 0.515 149 V N 0.537 120.447 119.914 -0.006 0.000 2.817 149 V HA 0.747 4.867 4.120 -0.000 0.000 0.303 149 V C -1.417 174.688 176.094 0.019 0.000 1.151 149 V CA 0.218 62.507 62.300 -0.018 0.000 0.929 149 V CB 1.207 32.999 31.823 -0.052 0.000 1.030 149 V HN 1.324 nan 8.190 nan 0.000 0.427 150 A N 7.460 130.301 122.820 0.035 0.000 2.335 150 A HA 0.900 5.220 4.320 -0.000 0.000 0.304 150 A C -1.043 176.472 177.584 -0.115 0.000 1.118 150 A CA -0.504 51.503 52.037 -0.050 0.000 0.757 150 A CB 1.152 20.154 19.000 0.002 0.000 1.188 150 A HN 0.856 nan 8.150 nan 0.000 0.460 151 I N 1.575 121.994 120.570 -0.251 0.000 2.460 151 I HA 0.520 4.690 4.170 -0.000 0.000 0.298 151 I C -0.786 175.219 176.117 -0.186 0.000 0.989 151 I CA -0.314 60.773 61.300 -0.355 0.000 1.173 151 I CB 2.153 39.794 38.000 -0.599 0.000 1.338 151 I HN 0.613 nan 8.210 nan 0.000 0.456 152 D N 3.425 123.781 120.400 -0.073 0.000 2.927 152 D HA 0.458 5.098 4.640 -0.000 0.000 0.219 152 D C -1.863 174.583 176.300 0.243 0.000 1.248 152 D CA -0.279 53.871 54.000 0.250 0.000 0.861 152 D CB 2.270 43.190 40.800 0.200 0.000 1.677 152 D HN 0.518 nan 8.370 nan 0.000 0.511 153 D N 1.863 122.439 120.400 0.293 0.000 2.655 153 D HA 0.247 4.887 4.640 -0.000 0.000 0.229 153 D C 0.467 176.821 176.300 0.091 0.000 1.229 153 D CA -0.619 53.515 54.000 0.224 0.000 0.807 153 D CB 1.605 42.611 40.800 0.344 0.000 1.514 153 D HN 0.312 nan 8.370 nan 0.000 0.444 154 I N 1.491 122.126 120.570 0.109 0.000 2.567 154 I HA -0.113 4.057 4.170 -0.000 0.000 0.257 154 I C 1.120 177.212 176.117 -0.041 0.000 1.184 154 I CA 1.270 62.604 61.300 0.056 0.000 1.451 154 I CB 0.181 38.202 38.000 0.035 0.000 1.089 154 I HN 0.474 nan 8.210 nan 0.000 0.441 155 E N 0.411 120.587 120.200 -0.040 0.000 2.385 155 E HA 0.067 4.417 4.350 -0.000 0.000 0.194 155 E C 1.123 177.574 176.600 -0.248 0.000 1.013 155 E CA 0.162 56.518 56.400 -0.074 0.000 0.866 155 E CB -0.018 29.711 29.700 0.048 0.000 0.832 155 E HN 0.531 nan 8.360 nan 0.000 0.500 156 G N 1.006 109.493 108.800 -0.521 0.000 2.225 156 G HA2 0.052 4.012 3.960 -0.000 0.000 0.245 156 G HA3 0.052 4.012 3.960 -0.000 0.000 0.245 156 G C 0.973 175.287 174.900 -0.976 0.000 1.249 156 G CA 0.397 44.726 45.100 -1.284 0.000 0.919 156 G HN 0.189 nan 8.290 nan 0.000 0.486 157 A N 2.967 125.446 122.820 -0.567 0.000 1.978 157 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 157 A C 1.981 179.502 177.584 -0.105 0.000 1.170 157 A CA 1.891 53.807 52.037 -0.202 0.000 0.636 157 A CB -0.657 18.336 19.000 -0.012 0.000 0.810 157 A HN 1.163 nan 8.150 nan 0.000 0.448 158 W N 0.020 121.351 121.300 0.053 0.000 2.421 158 W HA -0.040 4.620 4.660 -0.000 0.000 0.270 158 W C 0.866 177.413 176.519 0.047 0.000 1.233 158 W CA 0.786 58.155 57.345 0.039 0.000 1.226 158 W CB -0.711 28.764 29.460 0.024 0.000 1.121 158 W HN 0.183 nan 8.180 nan 0.000 0.579 159 N N 1.043 119.647 118.700 -0.160 0.000 2.449 159 N HA -0.081 4.658 4.740 -0.000 0.000 0.191 159 N C 1.682 177.235 175.510 0.071 0.000 1.161 159 N CA 1.195 54.257 53.050 0.020 0.000 0.863 159 N CB -0.268 38.220 38.487 0.001 0.000 0.980 159 N HN 0.440 nan 8.380 nan 0.000 0.458 160 S N -0.431 115.287 115.700 0.031 0.000 2.442 160 S HA -0.110 4.360 4.470 -0.000 0.000 0.236 160 S C 1.791 176.425 174.600 0.057 0.000 1.007 160 S CA 1.215 59.433 58.200 0.030 0.000 0.965 160 S CB -0.232 62.978 63.200 0.017 0.000 0.773 160 S HN 0.323 nan 8.310 nan 0.000 0.504 161 S N -0.249 115.496 115.700 0.075 0.000 2.540 161 S HA 0.209 4.679 4.470 -0.000 0.000 0.218 161 S C 0.472 175.107 174.600 0.058 0.000 0.977 161 S CA -0.426 57.812 58.200 0.064 0.000 0.918 161 S CB -0.397 62.839 63.200 0.060 0.000 0.806 161 S HN 0.345 nan 8.310 nan 0.000 0.496 162 T N 3.826 118.423 114.554 0.071 0.000 2.901 162 T HA 0.201 4.551 4.350 -0.000 0.000 0.301 162 T C -0.093 174.581 174.700 -0.043 0.000 1.012 162 T CA 0.019 62.101 62.100 -0.029 0.000 1.135 162 T CB 0.544 69.335 68.868 -0.129 0.000 0.936 162 T HN 0.260 nan 8.240 nan 0.000 0.539 163 K N 2.819 123.151 120.400 -0.113 0.000 2.234 163 K HA 0.309 4.629 4.320 -0.000 0.000 0.282 163 K C -0.952 175.550 176.600 -0.163 0.000 1.039 163 K CA -0.227 56.030 56.287 -0.050 0.000 0.928 163 K CB 0.739 33.217 32.500 -0.036 0.000 1.039 163 K HN 0.562 nan 8.250 nan 0.000 0.470 164 Y N 0.832 121.135 120.300 0.005 0.000 2.509 164 Y HA 0.052 4.602 4.550 -0.000 0.000 0.341 164 Y C 1.553 177.455 175.900 0.003 0.000 1.038 164 Y CA -0.630 57.473 58.100 0.006 0.000 1.089 164 Y CB 1.452 39.914 38.460 0.003 0.000 1.241 164 Y HN 0.603 nan 8.280 nan 0.000 0.468 165 E N 1.960 122.258 120.200 0.162 0.000 2.048 165 E HA -0.180 4.170 4.350 -0.000 0.000 0.202 165 E C 1.596 178.246 176.600 0.083 0.000 1.021 165 E CA 1.768 58.223 56.400 0.092 0.000 0.825 165 E CB -0.326 29.420 29.700 0.078 0.000 0.756 165 E HN 0.945 nan 8.360 nan 0.000 0.454 166 G N -0.500 108.355 108.800 0.091 0.000 3.448 166 G HA2 0.386 4.346 3.960 -0.000 0.000 0.261 166 G HA3 0.386 4.346 3.960 -0.000 0.000 0.261 166 G C 0.263 175.190 174.900 0.045 0.000 1.173 166 G CA 0.430 45.561 45.100 0.052 0.000 0.835 166 G HN 0.491 nan 8.290 nan 0.000 0.534 167 G N 0.020 108.869 108.800 0.082 0.000 2.719 167 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 167 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 167 G C -0.647 174.282 174.900 0.048 0.000 1.201 167 G CA -0.655 44.485 45.100 0.066 0.000 0.768 167 G HN 0.444 nan 8.290 nan 0.000 0.629 168 N N 0.835 119.578 118.700 0.072 0.000 2.411 168 N HA 0.238 4.978 4.740 -0.000 0.000 0.259 168 N C 1.175 176.628 175.510 -0.094 0.000 1.103 168 N CA -0.486 52.566 53.050 0.003 0.000 0.954 168 N CB 0.884 39.460 38.487 0.148 0.000 1.085 168 N HN 0.440 nan 8.380 nan 0.000 0.485 169 K N 2.221 122.515 120.400 -0.178 0.000 2.444 169 K HA 0.097 4.417 4.320 -0.000 0.000 0.193 169 K C 0.691 177.161 176.600 -0.216 0.000 1.024 169 K CA -0.047 56.152 56.287 -0.148 0.000 1.077 169 K CB -0.610 31.823 32.500 -0.113 0.000 0.833 169 K HN 0.771 nan 8.250 nan 0.000 0.517 170 G N 3.386 112.060 108.800 -0.210 0.000 2.046 170 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.245 170 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.245 170 G C -0.564 174.122 174.900 -0.357 0.000 0.738 170 G CA 0.564 45.530 45.100 -0.225 0.000 1.089 170 G HN 0.399 nan 8.290 nan 0.000 0.355 171 H N 1.496 120.530 119.070 -0.060 0.000 2.675 171 H HA 0.339 4.895 4.556 -0.000 0.000 0.258 171 H C 0.739 176.030 175.328 -0.061 0.000 1.271 171 H CA -0.373 55.644 56.048 -0.050 0.000 1.462 171 H CB 0.737 30.473 29.762 -0.043 0.000 1.467 171 H HN 0.527 nan 8.280 nan 0.000 0.501 172 R N 2.129 122.645 120.500 0.026 0.000 2.803 172 R HA 0.383 4.723 4.340 -0.000 0.000 0.276 172 R C -2.546 173.736 176.300 -0.030 0.000 0.978 172 R CA -1.883 54.203 56.100 -0.025 0.000 0.939 172 R CB 1.914 32.171 30.300 -0.072 0.000 1.179 172 R HN 0.310 nan 8.270 nan 0.000 0.472 173 P HA 0.071 nan 4.420 nan 0.000 0.276 173 P C -0.144 177.138 177.300 -0.030 0.000 1.243 173 P CA -0.112 62.949 63.100 -0.065 0.000 0.768 173 P CB 1.101 32.727 31.700 -0.123 0.000 0.856 174 G N 2.467 111.261 108.800 -0.010 0.000 2.653 174 G HA2 0.254 4.214 3.960 -0.000 0.000 0.265 174 G HA3 0.254 4.214 3.960 -0.000 0.000 0.265 174 G C -0.264 174.657 174.900 0.035 0.000 1.237 174 G CA -0.635 44.472 45.100 0.011 0.000 0.946 174 G HN 0.375 nan 8.290 nan 0.000 0.522 175 V N 0.898 120.846 119.914 0.056 0.000 2.599 175 V HA 0.073 4.193 4.120 -0.000 0.000 0.300 175 V C 1.034 177.161 176.094 0.055 0.000 1.034 175 V CA 0.724 63.071 62.300 0.078 0.000 1.115 175 V CB 0.621 32.494 31.823 0.082 0.000 0.934 175 V HN 0.955 nan 8.190 nan 0.000 0.485 176 K N 2.599 123.041 120.400 0.070 0.000 3.193 176 K HA -0.195 4.125 4.320 -0.000 0.000 0.294 176 K C 1.041 177.659 176.600 0.029 0.000 1.185 176 K CA 0.849 57.164 56.287 0.046 0.000 0.866 176 K CB -1.342 31.166 32.500 0.013 0.000 1.227 176 K HN 1.018 nan 8.250 nan 0.000 0.467 177 G N -0.563 108.257 108.800 0.034 0.000 3.805 177 G HA2 0.330 4.290 3.960 -0.000 0.000 0.290 177 G HA3 0.330 4.290 3.960 -0.000 0.000 0.290 177 G C 0.898 175.790 174.900 -0.013 0.000 1.077 177 G CA 0.223 45.328 45.100 0.009 0.000 0.852 177 G HN 0.291 nan 8.290 nan 0.000 0.531 178 G N -0.278 108.533 108.800 0.019 0.000 2.777 178 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.211 178 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.211 178 G C 0.226 175.105 174.900 -0.035 0.000 1.149 178 G CA -0.245 44.812 45.100 -0.072 0.000 0.785 178 G HN 0.332 nan 8.290 nan 0.000 0.536 179 Y N 0.925 121.105 120.300 -0.201 0.000 2.576 179 Y HA 0.278 4.828 4.550 -0.000 0.000 0.348 179 Y C 0.487 176.122 175.900 -0.441 0.000 1.212 179 Y CA -0.248 57.542 58.100 -0.517 0.000 1.683 179 Y CB -1.240 36.859 38.460 -0.601 0.000 1.484 179 Y HN 0.315 nan 8.280 nan 0.000 0.477 180 F N 0.199 120.106 119.950 -0.072 0.000 2.439 180 F HA -0.246 4.281 4.527 -0.000 0.000 0.353 180 F C -1.612 174.148 175.800 -0.066 0.000 0.600 180 F CA -0.845 57.105 58.000 -0.084 0.000 1.636 180 F CB -1.755 37.196 39.000 -0.082 0.000 2.155 180 F HN 0.357 nan 8.300 nan 0.000 0.283 181 P HA 0.123 nan 4.420 nan 0.000 0.260 181 P C 0.149 177.453 177.300 0.007 0.000 1.172 181 P CA 0.359 63.469 63.100 0.018 0.000 0.760 181 P CB 0.491 32.172 31.700 -0.031 0.000 0.773 182 V N 2.876 122.789 119.914 -0.001 0.000 3.237 182 V HA 0.255 4.375 4.120 -0.000 0.000 0.305 182 V C -2.180 173.895 176.094 -0.032 0.000 1.096 182 V CA -1.782 60.510 62.300 -0.014 0.000 1.130 182 V CB -0.830 30.977 31.823 -0.025 0.000 1.048 182 V HN 0.387 nan 8.190 nan 0.000 0.484 183 P HA 0.167 nan 4.420 nan 0.000 0.269 183 P C -1.865 175.398 177.300 -0.062 0.000 1.217 183 P CA -0.784 62.301 63.100 -0.025 0.000 0.783 183 P CB -0.112 31.586 31.700 -0.004 0.000 0.898 184 P HA -0.020 nan 4.420 nan 0.000 0.245 184 P C 0.996 178.290 177.300 -0.010 0.000 1.212 184 P CA 0.527 63.610 63.100 -0.029 0.000 0.774 184 P CB 0.066 31.763 31.700 -0.006 0.000 0.999 185 V N 0.854 120.745 119.914 -0.039 0.000 2.332 185 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 185 V C 1.229 177.292 176.094 -0.051 0.000 1.055 185 V CA 1.910 64.195 62.300 -0.025 0.000 1.038 185 V CB -1.173 30.620 31.823 -0.050 0.000 0.651 185 V HN 0.221 nan 8.190 nan 0.000 0.450 186 D N -0.119 120.252 120.400 -0.048 0.000 2.339 186 D HA 0.113 4.753 4.640 -0.000 0.000 0.241 186 D C 1.062 177.391 176.300 0.049 0.000 1.183 186 D CA 0.577 54.570 54.000 -0.011 0.000 0.859 186 D CB 1.292 42.106 40.800 0.023 0.000 1.067 186 D HN 0.281 nan 8.370 nan 0.000 0.484 187 S N 2.282 118.029 115.700 0.078 0.000 2.575 187 S HA 0.200 4.670 4.470 -0.000 0.000 0.215 187 S C 1.142 175.779 174.600 0.062 0.000 0.966 187 S CA 0.027 58.264 58.200 0.063 0.000 0.911 187 S CB 0.335 63.569 63.200 0.058 0.000 0.780 187 S HN 0.391 nan 8.310 nan 0.000 0.514 188 A N 0.662 123.522 122.820 0.066 0.000 2.630 188 A HA 0.465 4.785 4.320 -0.000 0.000 0.290 188 A C 1.616 179.170 177.584 -0.051 0.000 1.267 188 A CA -0.121 51.911 52.037 -0.007 0.000 0.950 188 A CB -0.082 18.881 19.000 -0.060 0.000 1.144 188 A HN 0.416 nan 8.150 nan 0.000 0.527 189 Q N 0.945 120.750 119.800 0.009 0.000 1.993 189 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 189 Q C 1.065 177.045 176.000 -0.034 0.000 0.984 189 Q CA 2.456 58.272 55.803 0.022 0.000 0.837 189 Q CB -0.162 28.621 28.738 0.074 0.000 0.902 189 Q HN 0.546 nan 8.270 nan 0.000 0.423 190 D N 0.102 120.510 120.400 0.013 0.000 2.123 190 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 190 D C 1.896 178.157 176.300 -0.066 0.000 0.992 190 D CA 1.265 55.291 54.000 0.044 0.000 0.833 190 D CB -0.248 40.644 40.800 0.153 0.000 0.954 190 D HN 0.402 nan 8.370 nan 0.000 0.455 191 I N 0.440 120.880 120.570 -0.217 0.000 2.286 191 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 191 I C 2.312 178.150 176.117 -0.465 0.000 1.104 191 I CA 0.827 61.761 61.300 -0.611 0.000 1.397 191 I CB 0.139 37.682 38.000 -0.762 0.000 1.072 191 I HN -0.124 nan 8.210 nan 0.000 0.417 192 R N 0.012 120.258 120.500 -0.423 0.000 2.096 192 R HA -0.131 4.208 4.340 -0.000 0.000 0.235 192 R C 2.365 178.328 176.300 -0.561 0.000 1.127 192 R CA 1.742 57.498 56.100 -0.574 0.000 0.968 192 R CB -0.271 29.481 30.300 -0.912 0.000 0.861 192 R HN 0.343 nan 8.270 nan 0.000 0.440 193 S N 0.530 115.989 115.700 -0.401 0.000 2.387 193 S HA -0.086 4.384 4.470 -0.000 0.000 0.226 193 S C 1.656 176.214 174.600 -0.070 0.000 1.026 193 S CA 0.725 58.861 58.200 -0.107 0.000 0.972 193 S CB -0.025 63.211 63.200 0.060 0.000 0.814 193 S HN 0.257 nan 8.310 nan 0.000 0.477 194 E N 1.411 121.552 120.200 -0.098 0.000 2.077 194 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 194 E C 1.969 178.521 176.600 -0.079 0.000 0.989 194 E CA 0.991 57.367 56.400 -0.040 0.000 0.800 194 E CB -0.271 29.425 29.700 -0.006 0.000 0.746 194 E HN 0.533 nan 8.360 nan 0.000 0.452 195 M N -0.398 119.098 119.600 -0.173 0.000 2.108 195 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 195 M C 2.629 178.857 176.300 -0.121 0.000 1.066 195 M CA 1.184 56.377 55.300 -0.178 0.000 1.107 195 M CB -0.394 32.044 32.600 -0.270 0.000 1.356 195 M HN 0.181 nan 8.290 nan 0.000 0.406 196 C N 0.399 119.648 119.300 -0.084 0.000 2.436 196 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 196 C C 2.682 177.667 174.990 -0.009 0.000 1.241 196 C CA 0.624 59.633 59.018 -0.015 0.000 1.721 196 C CB -1.088 26.689 27.740 0.062 0.000 2.043 196 C HN 0.527 nan 8.230 nan 0.000 0.472 197 L N 0.617 121.837 121.223 -0.005 0.000 2.012 197 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 197 L C 2.544 179.402 176.870 -0.021 0.000 1.073 197 L CA 1.395 56.233 54.840 -0.003 0.000 0.748 197 L CB -0.906 41.158 42.059 0.007 0.000 0.891 197 L HN 0.234 nan 8.230 nan 0.000 0.431 198 V N -0.644 119.251 119.914 -0.033 0.000 2.427 198 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 198 V C 2.480 178.541 176.094 -0.056 0.000 1.051 198 V CA 1.720 63.983 62.300 -0.061 0.000 1.048 198 V CB -0.407 31.384 31.823 -0.053 0.000 0.666 198 V HN 0.384 nan 8.190 nan 0.000 0.456 199 M N -0.534 119.041 119.600 -0.042 0.000 2.108 199 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 199 M C 2.249 178.545 176.300 -0.008 0.000 1.066 199 M CA 1.906 57.193 55.300 -0.022 0.000 1.107 199 M CB -0.408 32.178 32.600 -0.024 0.000 1.356 199 M HN 0.388 nan 8.290 nan 0.000 0.406 200 E N -0.249 119.946 120.200 -0.009 0.000 2.107 200 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 200 E C 1.934 178.526 176.600 -0.014 0.000 0.982 200 E CA 0.897 57.294 56.400 -0.006 0.000 0.809 200 E CB -0.115 29.585 29.700 -0.001 0.000 0.756 200 E HN 0.601 nan 8.360 nan 0.000 0.459 201 Q N -0.201 119.582 119.800 -0.028 0.000 2.291 201 Q HA -0.043 4.297 4.340 -0.000 0.000 0.206 201 Q C 1.478 177.451 176.000 -0.045 0.000 0.976 201 Q CA 0.874 56.654 55.803 -0.039 0.000 0.875 201 Q CB 0.078 28.775 28.738 -0.068 0.000 0.927 201 Q HN 0.290 nan 8.270 nan 0.000 0.450 202 M N -1.365 118.211 119.600 -0.040 0.000 2.475 202 M HA 0.195 4.674 4.480 -0.000 0.000 0.261 202 M C 0.574 176.871 176.300 -0.005 0.000 1.177 202 M CA 0.359 55.640 55.300 -0.031 0.000 0.979 202 M CB 1.045 33.628 32.600 -0.030 0.000 1.482 202 M HN 0.361 nan 8.290 nan 0.000 0.484 203 G N 0.685 109.485 108.800 -0.002 0.000 2.176 203 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.232 203 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.232 203 G C -0.183 174.719 174.900 0.003 0.000 0.986 203 G CA -0.423 44.679 45.100 0.004 0.000 0.643 203 G HN 0.303 nan 8.290 nan 0.000 0.522 204 L N 0.547 121.777 121.223 0.012 0.000 2.439 204 L HA 0.700 5.040 4.340 -0.000 0.000 0.259 204 L C 0.647 177.518 176.870 0.002 0.000 1.129 204 L CA -0.664 54.187 54.840 0.018 0.000 0.803 204 L CB 1.735 43.829 42.059 0.059 0.000 1.161 204 L HN 0.027 nan 8.230 nan 0.000 0.462 205 V N 1.951 121.858 119.914 -0.012 0.000 2.407 205 V HA 0.417 4.537 4.120 -0.000 0.000 0.291 205 V C -0.313 175.782 176.094 0.001 0.000 1.018 205 V CA -0.830 61.456 62.300 -0.022 0.000 0.842 205 V CB 1.676 33.459 31.823 -0.065 0.000 0.996 205 V HN 0.395 nan 8.190 nan 0.000 0.426 206 V N 4.457 124.383 119.914 0.019 0.000 2.509 206 V HA 0.322 4.442 4.120 -0.000 0.000 0.284 206 V C 0.880 176.992 176.094 0.031 0.000 1.047 206 V CA -0.079 62.248 62.300 0.045 0.000 0.952 206 V CB 1.505 33.363 31.823 0.058 0.000 0.988 206 V HN 0.998 nan 8.190 nan 0.000 0.469 207 E N 2.802 123.027 120.200 0.043 0.000 2.290 207 E HA 0.502 4.852 4.350 -0.000 0.000 0.197 207 E C 0.375 176.990 176.600 0.024 0.000 0.948 207 E CA 0.715 57.131 56.400 0.028 0.000 0.895 207 E CB 1.020 30.738 29.700 0.031 0.000 0.865 207 E HN 0.803 nan 8.360 nan 0.000 0.486 208 A N 0.861 123.714 122.820 0.056 0.000 2.567 208 A HA 0.501 4.821 4.320 -0.000 0.000 0.291 208 A C -1.867 175.796 177.584 0.132 0.000 1.048 208 A CA -0.879 51.182 52.037 0.040 0.000 0.661 208 A CB 1.007 20.032 19.000 0.041 0.000 1.288 208 A HN 0.307 nan 8.150 nan 0.000 0.424 209 H N -0.492 118.613 119.070 0.059 0.000 2.974 209 H HA 0.883 5.439 4.556 -0.000 0.000 0.366 209 H C -0.964 174.378 175.328 0.023 0.000 1.155 209 H CA -0.240 55.806 56.048 -0.003 0.000 1.186 209 H CB 0.900 30.640 29.762 -0.037 0.000 1.799 209 H HN 1.423 nan 8.280 nan 0.000 0.541 210 H N -0.953 118.221 119.070 0.173 0.000 3.003 210 H HA 0.349 4.905 4.556 -0.000 0.000 0.327 210 H C -1.433 173.929 175.328 0.056 0.000 1.353 210 H CA -1.082 55.024 56.048 0.097 0.000 1.142 210 H CB 0.596 30.347 29.762 -0.018 0.000 1.864 210 H HN 0.890 nan 8.280 nan 0.000 0.529 211 H N 0.415 119.552 119.070 0.113 0.000 2.707 211 H HA 0.228 4.784 4.556 -0.000 0.000 0.359 211 H C 0.061 175.373 175.328 -0.028 0.000 1.113 211 H CA 0.030 56.061 56.048 -0.029 0.000 1.422 211 H CB 0.826 30.607 29.762 0.032 0.000 1.443 211 H HN 0.568 nan 8.280 nan 0.000 0.591 212 E N 2.221 122.362 120.200 -0.097 0.000 2.961 212 E HA 0.067 4.417 4.350 -0.000 0.000 0.254 212 E C 1.285 178.065 176.600 0.300 0.000 1.192 212 E CA -0.358 56.081 56.400 0.065 0.000 1.069 212 E CB 1.229 30.843 29.700 -0.143 0.000 1.338 212 E HN 0.490 nan 8.360 nan 0.000 0.596 213 V N 0.755 120.862 119.914 0.322 0.000 2.358 213 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 213 V C 1.100 177.303 176.094 0.182 0.000 1.047 213 V CA 1.602 64.052 62.300 0.250 0.000 1.035 213 V CB -0.633 31.244 31.823 0.091 0.000 0.658 213 V HN 0.606 nan 8.190 nan 0.000 0.452 214 A N 0.084 123.007 122.820 0.172 0.000 2.425 214 A HA 0.351 4.671 4.320 -0.000 0.000 0.242 214 A C 0.693 178.461 177.584 0.306 0.000 1.077 214 A CA 0.629 52.822 52.037 0.260 0.000 0.781 214 A CB 0.109 19.377 19.000 0.446 0.000 1.020 214 A HN 0.339 nan 8.150 nan 0.000 0.494 215 T N 0.286 115.002 114.554 0.269 0.000 2.698 215 T HA 0.411 4.761 4.350 -0.000 0.000 0.295 215 T C 0.997 175.880 174.700 0.304 0.000 1.007 215 T CA 1.219 63.442 62.100 0.204 0.000 0.980 215 T CB 0.111 69.037 68.868 0.098 0.000 1.036 215 T HN 2.401 nan 8.240 nan 0.000 0.526 216 A N -0.087 122.834 122.820 0.169 0.000 2.869 216 A HA 0.128 4.448 4.320 -0.000 0.000 0.280 216 A C 1.410 179.279 177.584 0.475 0.000 1.458 216 A CA 1.321 53.516 52.037 0.262 0.000 0.776 216 A CB -2.328 16.890 19.000 0.363 0.000 1.028 216 A HN 2.637 nan 8.150 nan 0.000 0.547 217 G N -1.908 107.078 108.800 0.310 0.000 2.171 217 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.238 217 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.238 217 G C -0.139 174.595 174.900 -0.276 0.000 1.039 217 G CA 0.981 46.120 45.100 0.066 0.000 0.759 217 G HN 1.767 nan 8.290 nan 0.000 0.501 218 Q N -0.280 119.257 119.800 -0.437 0.000 2.304 218 Q HA 0.547 4.887 4.340 -0.000 0.000 0.260 218 Q C 0.294 175.666 176.000 -1.047 0.000 0.965 218 Q CA 0.003 55.171 55.803 -1.057 0.000 0.898 218 Q CB 0.350 28.458 28.738 -1.049 0.000 1.196 218 Q HN 0.579 nan 8.270 nan 0.000 0.402 219 N N 1.968 119.947 118.700 -1.202 0.000 2.647 219 N HA 0.430 5.170 4.740 -0.000 0.000 0.266 219 N C -1.907 172.829 175.510 -1.290 0.000 1.373 219 N CA -0.801 51.549 53.050 -1.166 0.000 0.807 219 N CB 1.941 39.771 38.487 -1.095 0.000 1.513 219 N HN 0.535 nan 8.380 nan 0.000 0.505 220 E N 0.422 120.087 120.200 -0.891 0.000 2.335 220 E HA 0.461 4.811 4.350 -0.000 0.000 0.280 220 E C -1.955 174.509 176.600 -0.228 0.000 0.918 220 E CA -0.598 55.479 56.400 -0.539 0.000 0.765 220 E CB 1.681 31.077 29.700 -0.506 0.000 1.218 220 E HN 0.245 nan 8.360 nan 0.000 0.425 221 V N 2.752 122.772 119.914 0.177 0.000 2.378 221 V HA 0.618 4.738 4.120 -0.000 0.000 0.288 221 V C -0.130 176.154 176.094 0.318 0.000 1.016 221 V CA -0.571 61.870 62.300 0.234 0.000 0.840 221 V CB 1.162 33.096 31.823 0.184 0.000 0.994 221 V HN 0.748 nan 8.190 nan 0.000 0.431 222 A N 4.090 127.034 122.820 0.206 0.000 2.289 222 A HA 0.765 5.085 4.320 -0.000 0.000 0.298 222 A C 0.454 178.124 177.584 0.143 0.000 1.208 222 A CA -0.242 51.893 52.037 0.164 0.000 0.845 222 A CB 0.480 19.564 19.000 0.140 0.000 1.125 222 A HN 0.903 nan 8.150 nan 0.000 0.517 223 T N 0.309 114.935 114.554 0.120 0.000 2.912 223 T HA 0.598 4.948 4.350 -0.000 0.000 0.288 223 T C 0.094 174.808 174.700 0.023 0.000 1.030 223 T CA -0.886 61.265 62.100 0.085 0.000 1.020 223 T CB 1.155 70.097 68.868 0.123 0.000 1.056 223 T HN 0.736 nan 8.240 nan 0.000 0.480 224 R N 1.135 121.617 120.500 -0.031 0.000 2.643 224 R HA 0.311 4.651 4.340 -0.000 0.000 0.270 224 R C 0.216 176.409 176.300 -0.179 0.000 1.061 224 R CA -0.617 55.410 56.100 -0.120 0.000 1.107 224 R CB 0.135 30.288 30.300 -0.246 0.000 0.999 224 R HN 0.716 nan 8.270 nan 0.000 0.460 225 F N 1.986 121.921 119.950 -0.026 0.000 2.514 225 F HA 0.306 4.833 4.527 -0.000 0.000 0.309 225 F C 0.118 175.919 175.800 0.003 0.000 1.279 225 F CA -0.581 57.406 58.000 -0.021 0.000 1.304 225 F CB 0.163 39.133 39.000 -0.049 0.000 1.223 225 F HN 0.473 nan 8.300 nan 0.000 0.563 226 N N -1.968 116.834 118.700 0.170 0.000 3.261 226 N HA 0.172 4.912 4.740 -0.000 0.000 0.248 226 N C -1.620 174.035 175.510 0.241 0.000 1.498 226 N CA -0.022 53.083 53.050 0.091 0.000 0.884 226 N CB 1.378 39.860 38.487 -0.009 0.000 1.428 226 N HN 0.971 nan 8.380 nan 0.000 0.517 227 T N -0.679 113.980 114.554 0.174 0.000 2.926 227 T HA 0.134 4.484 4.350 -0.000 0.000 0.307 227 T C 1.917 176.724 174.700 0.178 0.000 1.059 227 T CA -0.044 62.162 62.100 0.176 0.000 1.122 227 T CB 0.430 69.375 68.868 0.130 0.000 0.972 227 T HN 0.620 nan 8.240 nan 0.000 0.545 228 M N 2.036 121.765 119.600 0.214 0.000 2.471 228 M HA -0.252 4.228 4.480 -0.000 0.000 0.260 228 M C 2.172 178.540 176.300 0.112 0.000 1.065 228 M CA 2.776 58.149 55.300 0.122 0.000 1.075 228 M CB -1.173 31.496 32.600 0.116 0.000 1.258 228 M HN 0.859 nan 8.290 nan 0.000 0.457 229 T N -0.032 114.604 114.554 0.137 0.000 2.759 229 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 229 T C 1.730 176.528 174.700 0.164 0.000 1.042 229 T CA 1.810 64.016 62.100 0.177 0.000 1.140 229 T CB -0.306 68.666 68.868 0.174 0.000 0.864 229 T HN 0.423 nan 8.240 nan 0.000 0.455 230 K N 0.512 120.988 120.400 0.127 0.000 2.211 230 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 230 K C 2.281 178.935 176.600 0.090 0.000 1.050 230 K CA 0.942 57.291 56.287 0.103 0.000 0.945 230 K CB 0.027 32.574 32.500 0.078 0.000 0.732 230 K HN -0.014 nan 8.250 nan 0.000 0.451 231 K N 0.579 121.044 120.400 0.109 0.000 2.103 231 K HA 0.031 4.351 4.320 -0.000 0.000 0.204 231 K C 1.641 178.308 176.600 0.111 0.000 1.052 231 K CA 1.322 57.684 56.287 0.126 0.000 0.945 231 K CB -0.278 32.323 32.500 0.168 0.000 0.722 231 K HN 0.171 nan 8.250 nan 0.000 0.443 232 A N 0.926 123.758 122.820 0.020 0.000 1.933 232 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 232 A C 1.661 179.029 177.584 -0.360 0.000 1.175 232 A CA 1.989 53.755 52.037 -0.452 0.000 0.628 232 A CB -0.639 17.709 19.000 -1.088 0.000 0.814 232 A HN 0.358 nan 8.150 nan 0.000 0.444 233 D N -0.059 120.306 120.400 -0.058 0.000 2.097 233 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 233 D C 1.919 178.236 176.300 0.028 0.000 0.989 233 D CA 1.489 55.539 54.000 0.083 0.000 0.827 233 D CB -0.462 40.416 40.800 0.131 0.000 0.966 233 D HN 0.632 nan 8.370 nan 0.000 0.456 234 E N 0.077 120.294 120.200 0.029 0.000 2.118 234 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 234 E C 2.095 178.720 176.600 0.042 0.000 0.992 234 E CA 0.353 56.781 56.400 0.047 0.000 0.804 234 E CB 0.067 29.799 29.700 0.053 0.000 0.741 234 E HN 0.225 nan 8.360 nan 0.000 0.458 235 I N 1.429 121.975 120.570 -0.041 0.000 2.179 235 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 235 I C 2.381 178.451 176.117 -0.079 0.000 1.088 235 I CA 1.354 62.582 61.300 -0.119 0.000 1.357 235 I CB -1.013 36.848 38.000 -0.231 0.000 1.051 235 I HN 0.144 nan 8.210 nan 0.000 0.409 236 Q N 0.221 119.976 119.800 -0.076 0.000 2.096 236 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 236 Q C 2.377 178.408 176.000 0.052 0.000 0.982 236 Q CA 1.522 57.311 55.803 -0.024 0.000 0.850 236 Q CB -0.365 28.383 28.738 0.016 0.000 0.901 236 Q HN 0.521 nan 8.270 nan 0.000 0.422 237 I N -0.411 120.203 120.570 0.074 0.000 2.252 237 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 237 I C 2.282 178.505 176.117 0.176 0.000 1.102 237 I CA 0.975 62.349 61.300 0.123 0.000 1.385 237 I CB -0.368 37.683 38.000 0.086 0.000 1.064 237 I HN 0.116 nan 8.210 nan 0.000 0.414 238 Y N 2.239 122.533 120.300 -0.010 0.000 2.097 238 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 238 Y C 2.495 178.337 175.900 -0.098 0.000 1.152 238 Y CA 1.789 59.864 58.100 -0.041 0.000 1.136 238 Y CB -0.226 38.199 38.460 -0.057 0.000 0.975 238 Y HN -0.031 nan 8.280 nan 0.000 0.498 239 K N -1.224 119.230 120.400 0.090 0.000 2.057 239 K HA -0.259 4.061 4.320 -0.000 0.000 0.207 239 K C 2.029 178.606 176.600 -0.039 0.000 1.049 239 K CA 1.784 57.949 56.287 -0.203 0.000 0.931 239 K CB -0.689 31.561 32.500 -0.417 0.000 0.714 239 K HN 0.421 nan 8.250 nan 0.000 0.440 240 Y N 1.704 121.992 120.300 -0.021 0.000 2.145 240 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 240 Y C 2.028 177.944 175.900 0.027 0.000 1.145 240 Y CA 1.157 59.282 58.100 0.042 0.000 1.148 240 Y CB -0.345 38.139 38.460 0.040 0.000 0.981 240 Y HN -0.244 nan 8.280 nan 0.000 0.507 241 V N -1.031 118.895 119.914 0.019 0.000 2.295 241 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 241 V C 2.394 178.345 176.094 -0.239 0.000 1.049 241 V CA 1.710 63.996 62.300 -0.024 0.000 1.024 241 V CB -0.933 30.883 31.823 -0.011 0.000 0.648 241 V HN 0.331 nan 8.190 nan 0.000 0.447 242 V N -0.291 119.400 119.914 -0.371 0.000 2.255 242 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 242 V C 2.261 178.112 176.094 -0.405 0.000 1.051 242 V CA 2.556 64.525 62.300 -0.552 0.000 1.018 242 V CB -0.885 30.450 31.823 -0.813 0.000 0.641 242 V HN 0.651 nan 8.190 nan 0.000 0.445 243 H N -0.141 118.781 119.070 -0.247 0.000 2.319 243 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 243 H C 2.281 177.409 175.328 -0.332 0.000 1.092 243 H CA 2.012 57.928 56.048 -0.219 0.000 1.302 243 H CB 0.002 29.681 29.762 -0.137 0.000 1.373 243 H HN 0.466 nan 8.280 nan 0.000 0.497 244 N N -0.514 117.914 118.700 -0.453 0.000 2.300 244 N HA -0.083 4.657 4.740 -0.000 0.000 0.179 244 N C 1.713 176.850 175.510 -0.623 0.000 1.016 244 N CA 0.596 53.172 53.050 -0.789 0.000 0.876 244 N CB 0.216 37.671 38.487 -1.719 0.000 0.979 244 N HN 0.038 nan 8.380 nan 0.000 0.432 245 V N 0.885 120.543 119.914 -0.427 0.000 2.427 245 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 245 V C 2.266 178.307 176.094 -0.088 0.000 1.051 245 V CA 1.727 63.935 62.300 -0.154 0.000 1.048 245 V CB -0.880 30.847 31.823 -0.159 0.000 0.666 245 V HN 0.332 nan 8.190 nan 0.000 0.456 246 A N -0.203 122.523 122.820 -0.157 0.000 1.883 246 A HA -0.330 3.990 4.320 -0.000 0.000 0.217 246 A C 2.108 179.727 177.584 0.059 0.000 1.186 246 A CA 2.470 54.466 52.037 -0.069 0.000 0.624 246 A CB -0.931 18.019 19.000 -0.084 0.000 0.822 246 A HN 0.737 nan 8.150 nan 0.000 0.444 247 H N -0.336 118.693 119.070 -0.070 0.000 2.319 247 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 247 H C 2.190 177.517 175.328 -0.002 0.000 1.092 247 H CA 2.114 58.133 56.048 -0.049 0.000 1.302 247 H CB -0.090 29.598 29.762 -0.123 0.000 1.373 247 H HN 0.410 nan 8.280 nan 0.000 0.497 248 R N -0.954 119.574 120.500 0.046 0.000 2.189 248 R HA -0.093 4.247 4.340 -0.000 0.000 0.223 248 R C 1.267 177.604 176.300 0.061 0.000 1.092 248 R CA 1.166 57.290 56.100 0.041 0.000 0.989 248 R CB -0.105 30.272 30.300 0.128 0.000 0.876 248 R HN 0.381 nan 8.270 nan 0.000 0.457 249 F N -0.399 119.500 119.950 -0.085 0.000 2.732 249 F HA 0.181 4.708 4.527 -0.000 0.000 0.303 249 F C 1.360 177.123 175.800 -0.061 0.000 1.110 249 F CA 0.259 58.224 58.000 -0.058 0.000 1.355 249 F CB 0.945 39.921 39.000 -0.040 0.000 1.081 249 F HN 0.177 nan 8.300 nan 0.000 0.565 250 G N 0.973 109.795 108.800 0.037 0.000 2.136 250 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 250 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 250 G C 0.255 175.187 174.900 0.054 0.000 0.989 250 G CA -0.138 44.959 45.100 -0.005 0.000 0.682 250 G HN 0.312 nan 8.290 nan 0.000 0.522 251 K N -1.000 119.449 120.400 0.082 0.000 2.307 251 K HA 0.807 5.127 4.320 -0.000 0.000 0.239 251 K C -0.588 176.077 176.600 0.108 0.000 1.083 251 K CA -0.256 56.094 56.287 0.105 0.000 0.913 251 K CB 1.816 34.373 32.500 0.096 0.000 1.322 251 K HN 0.226 nan 8.250 nan 0.000 0.514 252 T N -0.350 114.283 114.554 0.132 0.000 3.071 252 T HA 0.564 4.914 4.350 -0.000 0.000 0.311 252 T C -1.720 173.040 174.700 0.099 0.000 1.042 252 T CA -0.550 61.637 62.100 0.145 0.000 1.028 252 T CB 1.110 70.095 68.868 0.195 0.000 1.068 252 T HN 0.622 nan 8.240 nan 0.000 0.451 253 A N 3.270 126.138 122.820 0.081 0.000 2.312 253 A HA 0.858 5.178 4.320 -0.000 0.000 0.328 253 A C 0.154 177.774 177.584 0.060 0.000 1.158 253 A CA -0.688 51.328 52.037 -0.035 0.000 0.821 253 A CB 1.671 20.541 19.000 -0.217 0.000 1.170 253 A HN 0.865 nan 8.150 nan 0.000 0.490 254 T N 0.298 114.801 114.554 -0.085 0.000 2.912 254 T HA 0.569 4.919 4.350 -0.000 0.000 0.299 254 T C -0.876 173.776 174.700 -0.080 0.000 1.052 254 T CA -0.260 61.883 62.100 0.072 0.000 0.996 254 T CB 0.390 69.355 68.868 0.162 0.000 1.070 254 T HN 0.368 nan 8.240 nan 0.000 0.465 255 F N 2.580 122.648 119.950 0.196 0.000 2.641 255 F HA 0.448 4.975 4.527 -0.000 0.000 0.302 255 F C 1.222 177.128 175.800 0.177 0.000 1.098 255 F CA -0.475 57.631 58.000 0.177 0.000 1.318 255 F CB 0.066 39.135 39.000 0.116 0.000 1.035 255 F HN 0.305 nan 8.300 nan 0.000 0.551 256 M N 2.623 122.397 119.600 0.289 0.000 2.250 256 M HA -0.011 4.469 4.480 -0.000 0.000 0.337 256 M C -1.022 175.417 176.300 0.232 0.000 1.161 256 M CA -0.875 54.558 55.300 0.221 0.000 1.088 256 M CB 0.419 33.120 32.600 0.169 0.000 1.639 256 M HN -0.151 nan 8.290 nan 0.000 0.447 257 P HA -0.069 nan 4.420 nan 0.000 0.218 257 P C -0.044 177.374 177.300 0.196 0.000 1.152 257 P CA 1.467 64.678 63.100 0.186 0.000 0.826 257 P CB 0.284 32.064 31.700 0.134 0.000 0.790 258 K N 0.451 120.949 120.400 0.163 0.000 2.752 258 K HA 0.270 4.590 4.320 -0.000 0.000 0.199 258 K C -2.158 174.503 176.600 0.101 0.000 1.069 258 K CA -1.978 54.400 56.287 0.151 0.000 1.033 258 K CB 0.929 33.516 32.500 0.146 0.000 1.229 258 K HN -0.142 nan 8.250 nan 0.000 0.572 259 P HA -0.003 nan 4.420 nan 0.000 0.227 259 P C -0.295 176.988 177.300 -0.027 0.000 1.161 259 P CA 0.586 63.681 63.100 -0.009 0.000 0.788 259 P CB 0.431 32.103 31.700 -0.046 0.000 0.822 260 M N -0.553 119.038 119.600 -0.016 0.000 2.326 260 M HA 0.334 4.814 4.480 -0.000 0.000 0.306 260 M C -0.772 175.590 176.300 0.102 0.000 1.054 260 M CA -1.120 54.198 55.300 0.030 0.000 0.922 260 M CB 2.644 35.249 32.600 0.008 0.000 1.632 260 M HN -0.267 nan 8.290 nan 0.000 0.436 261 F N 1.995 121.963 119.950 0.029 0.000 2.427 261 F HA 0.567 5.094 4.527 -0.000 0.000 0.352 261 F C 0.951 176.789 175.800 0.063 0.000 1.100 261 F CA 1.367 59.398 58.000 0.052 0.000 1.191 261 F CB 0.810 39.837 39.000 0.045 0.000 1.128 261 F HN 0.849 nan 8.300 nan 0.000 0.533 262 G N 3.286 111.516 108.800 -0.950 0.000 2.201 262 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.212 262 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.212 262 G C -0.527 174.246 174.900 -0.211 0.000 0.994 262 G CA 0.063 44.803 45.100 -0.601 0.000 0.644 262 G HN 0.795 nan 8.290 nan 0.000 0.508 263 D N -0.336 120.004 120.400 -0.100 0.000 2.579 263 D HA 0.306 4.946 4.640 -0.000 0.000 0.257 263 D C -0.215 176.138 176.300 0.088 0.000 1.176 263 D CA -0.636 53.386 54.000 0.038 0.000 0.914 263 D CB 0.771 41.658 40.800 0.144 0.000 1.431 263 D HN 0.049 nan 8.370 nan 0.000 0.454 264 N N -0.505 118.279 118.700 0.140 0.000 2.237 264 N HA 0.106 4.846 4.740 -0.000 0.000 0.245 264 N C 0.166 175.830 175.510 0.257 0.000 1.239 264 N CA 0.795 53.942 53.050 0.163 0.000 0.842 264 N CB 0.514 39.088 38.487 0.145 0.000 1.089 264 N HN 0.371 nan 8.380 nan 0.000 0.454 265 G N 0.285 109.207 108.800 0.203 0.000 2.557 265 G HA2 0.374 4.334 3.960 -0.000 0.000 0.302 265 G HA3 0.374 4.334 3.960 -0.000 0.000 0.302 265 G C -1.029 174.004 174.900 0.222 0.000 1.311 265 G CA -0.368 44.883 45.100 0.251 0.000 1.030 265 G HN 0.464 nan 8.290 nan 0.000 0.509 266 S N -1.156 114.677 115.700 0.221 0.000 2.449 266 S HA 0.701 5.171 4.470 -0.000 0.000 0.310 266 S C 0.350 175.021 174.600 0.117 0.000 1.096 266 S CA -0.341 57.931 58.200 0.119 0.000 1.095 266 S CB 1.463 64.745 63.200 0.137 0.000 1.007 266 S HN 0.947 nan 8.310 nan 0.000 0.474 267 G N 1.248 110.084 108.800 0.059 0.000 2.597 267 G HA2 0.690 4.650 3.960 -0.000 0.000 0.317 267 G HA3 0.690 4.650 3.960 -0.000 0.000 0.317 267 G C -0.966 173.956 174.900 0.037 0.000 1.230 267 G CA -0.704 44.440 45.100 0.074 0.000 0.996 267 G HN 0.618 nan 8.290 nan 0.000 0.490 268 M N 1.682 121.338 119.600 0.092 0.000 2.067 268 M HA 0.285 4.765 4.480 -0.000 0.000 0.214 268 M C -0.733 175.675 176.300 0.180 0.000 0.891 268 M CA -0.462 54.896 55.300 0.096 0.000 0.697 268 M CB -0.012 32.661 32.600 0.121 0.000 1.616 268 M HN 0.727 nan 8.290 nan 0.000 0.354 269 H N 0.786 119.918 119.070 0.103 0.000 2.972 269 H HA 0.073 4.629 4.556 -0.000 0.000 0.343 269 H C -0.500 174.905 175.328 0.128 0.000 1.054 269 H CA -0.142 55.963 56.048 0.094 0.000 1.412 269 H CB 0.675 30.528 29.762 0.152 0.000 1.385 269 H HN 0.567 nan 8.280 nan 0.000 0.600 270 C N 4.314 123.726 119.300 0.186 0.000 2.316 270 C HA 0.183 4.643 4.460 -0.000 0.000 0.324 270 C C 0.148 175.146 174.990 0.013 0.000 1.226 270 C CA -0.748 58.342 59.018 0.121 0.000 1.450 270 C CB -0.391 27.408 27.740 0.098 0.000 2.123 270 C HN 0.811 nan 8.230 nan 0.000 0.454 271 H N 3.216 122.207 119.070 -0.132 0.000 2.580 271 H HA 0.505 5.061 4.556 -0.000 0.000 0.322 271 H C -0.238 174.844 175.328 -0.410 0.000 1.082 271 H CA 0.169 56.098 56.048 -0.198 0.000 1.383 271 H CB 1.052 30.740 29.762 -0.124 0.000 1.450 271 H HN 0.535 nan 8.280 nan 0.000 0.505 272 M N 1.547 120.908 119.600 -0.398 0.000 2.593 272 M HA 0.327 4.807 4.480 -0.000 0.000 0.290 272 M C -0.799 175.064 176.300 -0.728 0.000 1.244 272 M CA -0.692 54.200 55.300 -0.680 0.000 0.857 272 M CB 2.711 34.836 32.600 -0.791 0.000 1.738 272 M HN 0.663 nan 8.290 nan 0.000 0.461 273 S N 1.086 116.199 115.700 -0.979 0.000 2.578 273 S HA 0.753 5.223 4.470 -0.000 0.000 0.272 273 S C -1.750 172.142 174.600 -1.181 0.000 1.145 273 S CA -1.082 56.211 58.200 -1.513 0.000 0.835 273 S CB 1.139 63.787 63.200 -0.919 0.000 1.104 273 S HN 0.687 nan 8.310 nan 0.000 0.458 274 L N 1.066 121.519 121.223 -1.283 0.000 2.313 274 L HA 0.995 5.334 4.340 -0.000 0.000 0.268 274 L C 0.082 176.797 176.870 -0.259 0.000 1.010 274 L CA -0.853 53.698 54.840 -0.481 0.000 0.814 274 L CB 1.933 43.897 42.059 -0.158 0.000 1.304 274 L HN 1.131 nan 8.230 nan 0.000 0.441 275 A N 1.760 124.512 122.820 -0.114 0.000 2.594 275 A HA 0.773 5.093 4.320 -0.000 0.000 0.295 275 A C -1.485 176.093 177.584 -0.009 0.000 1.071 275 A CA -0.612 51.388 52.037 -0.061 0.000 0.685 275 A CB 2.140 21.093 19.000 -0.078 0.000 1.285 275 A HN 0.605 nan 8.150 nan 0.000 0.405 276 K N 1.315 121.716 120.400 0.002 0.000 2.513 276 K HA 0.422 4.742 4.320 -0.000 0.000 0.251 276 K C -0.668 175.938 176.600 0.010 0.000 0.939 276 K CA -0.528 55.767 56.287 0.013 0.000 0.793 276 K CB 0.797 33.311 32.500 0.023 0.000 1.241 276 K HN 0.721 nan 8.250 nan 0.000 0.431 277 N N 2.997 121.703 118.700 0.011 0.000 2.699 277 N HA -0.249 4.491 4.740 -0.000 0.000 0.256 277 N C 0.512 176.026 175.510 0.007 0.000 0.993 277 N CA 1.481 54.537 53.050 0.010 0.000 0.759 277 N CB -1.180 37.313 38.487 0.010 0.000 0.906 277 N HN 1.118 nan 8.380 nan 0.000 0.541 278 G N -1.430 107.374 108.800 0.006 0.000 2.189 278 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.267 278 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.267 278 G C 0.321 175.218 174.900 -0.006 0.000 0.975 278 G CA 1.290 46.392 45.100 0.003 0.000 0.644 278 G HN 1.124 nan 8.290 nan 0.000 0.537 279 T N -1.771 112.779 114.554 -0.006 0.000 2.867 279 T HA 0.580 4.930 4.350 -0.000 0.000 0.282 279 T C -0.059 174.629 174.700 -0.020 0.000 1.000 279 T CA -0.415 61.679 62.100 -0.009 0.000 1.042 279 T CB 1.983 70.851 68.868 0.000 0.000 0.973 279 T HN 0.189 nan 8.240 nan 0.000 0.465 280 N N 2.499 121.183 118.700 -0.028 0.000 2.448 280 N HA 0.075 4.815 4.740 -0.000 0.000 0.250 280 N C 0.626 176.147 175.510 0.019 0.000 1.136 280 N CA -0.730 52.294 53.050 -0.044 0.000 0.953 280 N CB -0.036 38.412 38.487 -0.065 0.000 1.251 280 N HN 0.526 nan 8.380 nan 0.000 0.502 281 L N 3.192 124.444 121.223 0.048 0.000 2.651 281 L HA -0.041 4.299 4.340 -0.000 0.000 0.236 281 L C 1.107 178.155 176.870 0.296 0.000 1.173 281 L CA 0.901 55.827 54.840 0.143 0.000 0.843 281 L CB -0.683 41.471 42.059 0.158 0.000 0.964 281 L HN 0.499 nan 8.230 nan 0.000 0.454 282 F N -1.837 118.047 119.950 -0.111 0.000 2.731 282 F HA 0.207 4.734 4.527 -0.000 0.000 0.298 282 F C 1.584 177.321 175.800 -0.105 0.000 1.106 282 F CA -0.712 57.209 58.000 -0.131 0.000 1.329 282 F CB -0.427 38.461 39.000 -0.187 0.000 1.100 282 F HN 0.008 nan 8.300 nan 0.000 0.592 283 S N -0.358 115.390 115.700 0.080 0.000 2.562 283 S HA 0.761 5.231 4.470 -0.000 0.000 0.275 283 S C 0.188 174.783 174.600 -0.009 0.000 1.281 283 S CA 0.172 58.382 58.200 0.017 0.000 1.045 283 S CB 1.741 64.943 63.200 0.004 0.000 0.962 283 S HN 0.302 nan 8.310 nan 0.000 0.503 284 G N 1.389 110.175 108.800 -0.024 0.000 2.570 284 G HA2 0.439 4.399 3.960 -0.000 0.000 0.310 284 G HA3 0.439 4.399 3.960 -0.000 0.000 0.310 284 G C -0.944 173.940 174.900 -0.028 0.000 1.266 284 G CA -0.151 44.931 45.100 -0.030 0.000 0.825 284 G HN 0.656 nan 8.290 nan 0.000 0.483 285 D N -0.621 119.764 120.400 -0.025 0.000 2.367 285 D HA 0.169 4.809 4.640 -0.000 0.000 0.207 285 D C 0.974 177.268 176.300 -0.010 0.000 1.034 285 D CA 0.270 54.259 54.000 -0.019 0.000 0.861 285 D CB 0.419 41.211 40.800 -0.014 0.000 0.943 285 D HN 0.157 nan 8.370 nan 0.000 0.515 286 K N 0.255 120.651 120.400 -0.008 0.000 2.332 286 K HA 0.054 4.374 4.320 -0.000 0.000 0.246 286 K C 0.038 176.679 176.600 0.068 0.000 1.066 286 K CA -0.651 55.654 56.287 0.029 0.000 0.898 286 K CB -0.353 32.150 32.500 0.005 0.000 1.192 286 K HN 0.157 nan 8.250 nan 0.000 0.509 287 Y N 0.781 121.080 120.300 -0.001 0.000 3.032 287 Y HA -0.129 4.421 4.550 -0.000 0.000 0.344 287 Y C 0.942 176.847 175.900 0.010 0.000 1.273 287 Y CA 1.273 59.387 58.100 0.025 0.000 1.588 287 Y CB -0.143 38.373 38.460 0.095 0.000 1.209 287 Y HN 0.734 nan 8.280 nan 0.000 0.597 288 A N 3.786 126.260 122.820 -0.578 0.000 2.765 288 A HA -0.181 4.138 4.320 -0.000 0.000 0.286 288 A C 1.646 179.138 177.584 -0.154 0.000 1.457 288 A CA 1.637 53.416 52.037 -0.430 0.000 0.899 288 A CB -2.271 16.440 19.000 -0.482 0.000 0.983 288 A HN 2.598 nan 8.150 nan 0.000 0.584 289 G N -3.237 105.505 108.800 -0.097 0.000 2.141 289 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.231 289 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.231 289 G C 0.014 174.893 174.900 -0.035 0.000 0.984 289 G CA 0.257 45.323 45.100 -0.055 0.000 0.660 289 G HN 1.293 nan 8.290 nan 0.000 0.525 290 L N 1.420 122.625 121.223 -0.029 0.000 2.421 290 L HA 0.639 4.979 4.340 -0.000 0.000 0.263 290 L C 1.400 178.212 176.870 -0.096 0.000 1.122 290 L CA -0.167 54.635 54.840 -0.064 0.000 0.804 290 L CB 1.446 43.458 42.059 -0.078 0.000 1.150 290 L HN 0.417 nan 8.230 nan 0.000 0.457 291 S N -0.630 114.977 115.700 -0.156 0.000 2.652 291 S HA 0.138 4.608 4.470 -0.000 0.000 0.270 291 S C 0.704 175.151 174.600 -0.255 0.000 1.243 291 S CA -0.457 57.648 58.200 -0.158 0.000 0.999 291 S CB 1.291 64.414 63.200 -0.128 0.000 0.973 291 S HN 0.768 nan 8.310 nan 0.000 0.544 292 E N 0.012 120.066 120.200 -0.244 0.000 2.347 292 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 292 E C 1.830 178.088 176.600 -0.570 0.000 1.008 292 E CA 0.701 56.859 56.400 -0.405 0.000 0.852 292 E CB -0.245 29.248 29.700 -0.344 0.000 0.783 292 E HN 0.794 nan 8.360 nan 0.000 0.505 293 Q N 0.797 120.393 119.800 -0.340 0.000 2.079 293 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 293 Q C 2.219 177.961 176.000 -0.430 0.000 0.974 293 Q CA 1.573 57.243 55.803 -0.222 0.000 0.840 293 Q CB -0.215 28.475 28.738 -0.080 0.000 0.898 293 Q HN 0.421 nan 8.270 nan 0.000 0.430 294 A N 0.753 123.086 122.820 -0.811 0.000 1.908 294 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 294 A C 2.030 179.239 177.584 -0.625 0.000 1.181 294 A CA 1.409 52.693 52.037 -1.254 0.000 0.627 294 A CB -0.802 17.500 19.000 -1.163 0.000 0.818 294 A HN 0.453 nan 8.150 nan 0.000 0.445 295 L N -2.053 118.843 121.223 -0.545 0.000 2.046 295 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 295 L C 2.575 179.243 176.870 -0.337 0.000 1.077 295 L CA 1.237 55.761 54.840 -0.527 0.000 0.747 295 L CB -0.695 41.022 42.059 -0.570 0.000 0.896 295 L HN 0.405 nan 8.230 nan 0.000 0.432 296 Y N -1.335 118.847 120.300 -0.196 0.000 2.242 296 Y HA -0.261 4.289 4.550 -0.000 0.000 0.291 296 Y C 2.532 178.389 175.900 -0.072 0.000 1.137 296 Y CA 0.658 58.692 58.100 -0.110 0.000 1.181 296 Y CB -1.082 37.353 38.460 -0.042 0.000 0.989 296 Y HN 0.086 nan 8.280 nan 0.000 0.527 297 Y N 0.236 120.512 120.300 -0.041 0.000 2.097 297 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 297 Y C 2.368 178.234 175.900 -0.056 0.000 1.152 297 Y CA 1.771 59.860 58.100 -0.018 0.000 1.136 297 Y CB -0.538 37.896 38.460 -0.043 0.000 0.975 297 Y HN -0.007 nan 8.280 nan 0.000 0.498 298 I N -0.393 120.216 120.570 0.066 0.000 2.208 298 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 298 I C 2.617 178.679 176.117 -0.091 0.000 1.097 298 I CA 1.525 62.791 61.300 -0.056 0.000 1.363 298 I CB -1.132 36.675 38.000 -0.322 0.000 1.051 298 I HN 0.411 nan 8.210 nan 0.000 0.413 299 G N 0.545 109.278 108.800 -0.113 0.000 2.422 299 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 299 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 299 G C 1.689 176.515 174.900 -0.125 0.000 1.146 299 G CA 0.865 45.906 45.100 -0.098 0.000 0.769 299 G HN 0.505 nan 8.290 nan 0.000 0.547 300 G N 0.470 109.198 108.800 -0.120 0.000 2.421 300 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 300 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 300 G C 1.791 176.585 174.900 -0.177 0.000 1.171 300 G CA 1.211 46.210 45.100 -0.168 0.000 0.775 300 G HN 0.306 nan 8.290 nan 0.000 0.543 301 V N 1.296 121.143 119.914 -0.112 0.000 2.332 301 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 301 V C 2.798 178.892 176.094 -0.000 0.000 1.055 301 V CA 1.633 63.929 62.300 -0.006 0.000 1.038 301 V CB -0.376 31.498 31.823 0.085 0.000 0.651 301 V HN 0.402 nan 8.190 nan 0.000 0.450 302 I N -0.365 120.181 120.570 -0.039 0.000 2.315 302 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 302 I C 2.570 178.601 176.117 -0.144 0.000 1.117 302 I CA 1.669 62.940 61.300 -0.049 0.000 1.404 302 I CB -0.443 37.538 38.000 -0.032 0.000 1.071 302 I HN 0.298 nan 8.210 nan 0.000 0.419 303 K N 0.498 120.734 120.400 -0.273 0.000 2.057 303 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 303 K C 1.514 177.809 176.600 -0.508 0.000 1.049 303 K CA 1.343 57.366 56.287 -0.440 0.000 0.931 303 K CB 0.023 32.125 32.500 -0.664 0.000 0.714 303 K HN 0.411 nan 8.250 nan 0.000 0.440 304 H N -0.579 118.325 119.070 -0.277 0.000 2.505 304 H HA 0.234 4.790 4.556 -0.000 0.000 0.289 304 H C 1.363 176.606 175.328 -0.142 0.000 1.052 304 H CA 0.419 56.261 56.048 -0.343 0.000 1.156 304 H CB 0.489 29.678 29.762 -0.955 0.000 1.507 304 H HN 0.285 nan 8.280 nan 0.000 0.548 305 A N 1.873 124.678 122.820 -0.026 0.000 1.869 305 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 305 A C 2.308 179.854 177.584 -0.064 0.000 1.203 305 A CA 1.667 53.679 52.037 -0.042 0.000 0.638 305 A CB -0.272 18.637 19.000 -0.152 0.000 0.831 305 A HN 0.301 nan 8.150 nan 0.000 0.450 306 K N -0.547 119.824 120.400 -0.049 0.000 2.160 306 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 306 K C 2.207 178.850 176.600 0.071 0.000 1.047 306 K CA 1.214 57.498 56.287 -0.004 0.000 0.930 306 K CB -0.326 32.175 32.500 0.003 0.000 0.720 306 K HN 0.499 nan 8.250 nan 0.000 0.450 307 A N 1.231 124.120 122.820 0.115 0.000 1.930 307 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 307 A C 2.061 179.753 177.584 0.180 0.000 1.176 307 A CA 0.824 52.959 52.037 0.163 0.000 0.632 307 A CB -0.375 18.782 19.000 0.262 0.000 0.819 307 A HN 0.144 nan 8.150 nan 0.000 0.445 308 I N 0.245 120.949 120.570 0.224 0.000 2.286 308 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 308 I C 2.114 178.399 176.117 0.281 0.000 1.115 308 I CA 1.425 62.891 61.300 0.277 0.000 1.392 308 I CB -0.625 37.605 38.000 0.382 0.000 1.065 308 I HN 0.429 nan 8.210 nan 0.000 0.418 309 N N 1.011 119.843 118.700 0.219 0.000 2.137 309 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 309 N C 1.898 177.564 175.510 0.261 0.000 1.017 309 N CA 1.241 54.421 53.050 0.217 0.000 0.859 309 N CB -0.216 38.351 38.487 0.135 0.000 1.002 309 N HN 0.367 nan 8.380 nan 0.000 0.428 310 A N 0.093 123.054 122.820 0.236 0.000 2.131 310 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 310 A C 1.797 179.562 177.584 0.302 0.000 1.158 310 A CA 1.159 53.361 52.037 0.276 0.000 0.665 310 A CB -0.221 18.916 19.000 0.229 0.000 0.795 310 A HN 0.223 nan 8.150 nan 0.000 0.460 311 L N -2.860 118.483 121.223 0.201 0.000 2.685 311 L HA 0.287 4.627 4.340 -0.000 0.000 0.235 311 L C 2.419 179.406 176.870 0.195 0.000 1.070 311 L CA 0.808 55.739 54.840 0.153 0.000 0.888 311 L CB 0.039 42.107 42.059 0.015 0.000 1.203 311 L HN 0.195 nan 8.230 nan 0.000 0.499 312 A N -0.668 122.295 122.820 0.238 0.000 2.195 312 A HA 0.189 4.508 4.320 -0.000 0.000 0.210 312 A C 0.614 178.329 177.584 0.218 0.000 1.165 312 A CA 0.455 52.640 52.037 0.246 0.000 0.806 312 A CB 0.021 19.229 19.000 0.346 0.000 0.847 312 A HN 0.369 nan 8.150 nan 0.000 0.482 313 N N 0.032 118.851 118.700 0.198 0.000 2.697 313 N HA 0.151 4.891 4.740 -0.000 0.000 0.253 313 N C -2.825 172.784 175.510 0.166 0.000 1.604 313 N CA -0.554 52.545 53.050 0.081 0.000 0.772 313 N CB 1.403 39.826 38.487 -0.107 0.000 1.267 313 N HN 0.180 nan 8.380 nan 0.000 0.510 314 P HA 0.009 nan 4.420 nan 0.000 0.255 314 P C 0.003 177.423 177.300 0.200 0.000 1.301 314 P CA 0.492 63.742 63.100 0.250 0.000 0.817 314 P CB -0.024 31.841 31.700 0.276 0.000 1.259 315 T N -4.711 109.968 114.554 0.207 0.000 2.907 315 T HA 0.342 4.692 4.350 -0.000 0.000 0.292 315 T C 1.283 176.153 174.700 0.284 0.000 1.043 315 T CA -0.136 62.073 62.100 0.181 0.000 1.003 315 T CB 1.357 70.302 68.868 0.128 0.000 1.084 315 T HN -0.084 nan 8.240 nan 0.000 0.483 316 T N -0.505 114.181 114.554 0.219 0.000 2.833 316 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 316 T C 1.677 176.551 174.700 0.290 0.000 1.054 316 T CA 1.475 63.728 62.100 0.255 0.000 1.135 316 T CB -0.742 68.201 68.868 0.125 0.000 0.869 316 T HN 0.736 nan 8.240 nan 0.000 0.466 317 N N 0.854 119.664 118.700 0.184 0.000 2.205 317 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 317 N C 1.913 177.507 175.510 0.140 0.000 1.015 317 N CA 1.305 54.444 53.050 0.148 0.000 0.862 317 N CB -0.271 38.278 38.487 0.103 0.000 0.986 317 N HN 0.414 nan 8.380 nan 0.000 0.429 318 S N -0.122 115.637 115.700 0.098 0.000 2.387 318 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 318 S C 1.116 175.589 174.600 -0.211 0.000 1.035 318 S CA 1.111 59.259 58.200 -0.086 0.000 1.014 318 S CB -0.348 62.702 63.200 -0.250 0.000 0.836 318 S HN 0.484 nan 8.310 nan 0.000 0.466 319 Y N 0.744 121.103 120.300 0.099 0.000 2.529 319 Y HA 0.203 4.752 4.550 -0.000 0.000 0.290 319 Y C 1.917 177.869 175.900 0.087 0.000 1.177 319 Y CA 0.271 58.420 58.100 0.082 0.000 1.305 319 Y CB -0.064 38.433 38.460 0.062 0.000 1.047 319 Y HN 0.082 nan 8.280 nan 0.000 0.522 320 K N -0.153 120.360 120.400 0.189 0.000 2.393 320 K HA 0.047 4.367 4.320 -0.000 0.000 0.193 320 K C 2.082 178.773 176.600 0.150 0.000 1.026 320 K CA 0.091 56.486 56.287 0.179 0.000 1.064 320 K CB 0.277 32.889 32.500 0.187 0.000 0.833 320 K HN 0.176 nan 8.250 nan 0.000 0.521 321 R N 0.306 120.873 120.500 0.112 0.000 2.128 321 R HA 0.132 4.472 4.340 -0.000 0.000 0.211 321 R C 0.086 176.436 176.300 0.082 0.000 1.067 321 R CA 0.355 56.515 56.100 0.100 0.000 1.010 321 R CB 0.299 30.655 30.300 0.094 0.000 0.922 321 R HN 0.030 nan 8.270 nan 0.000 0.457 322 L N 3.812 125.069 121.223 0.056 0.000 2.422 322 L HA 0.278 4.618 4.340 -0.000 0.000 0.256 322 L C -0.838 176.069 176.870 0.061 0.000 1.202 322 L CA -0.706 54.164 54.840 0.050 0.000 1.119 322 L CB 0.969 43.033 42.059 0.008 0.000 1.383 322 L HN 0.039 nan 8.230 nan 0.000 0.411 323 V N -0.143 119.791 119.914 0.033 0.000 2.962 323 V HA 0.542 4.662 4.120 -0.000 0.000 0.313 323 V C -2.547 173.464 176.094 -0.138 0.000 1.099 323 V CA -2.778 59.514 62.300 -0.013 0.000 0.971 323 V CB 1.602 33.452 31.823 0.044 0.000 1.028 323 V HN 0.175 nan 8.190 nan 0.000 0.430 324 P HA 0.201 nan 4.420 nan 0.000 0.237 324 P C 0.321 177.216 177.300 -0.675 0.000 1.149 324 P CA 1.276 63.805 63.100 -0.952 0.000 1.254 324 P CB -0.313 30.631 31.700 -1.262 0.000 1.382 325 G N 0.445 109.146 108.800 -0.164 0.000 3.013 325 G HA2 0.282 4.242 3.960 -0.000 0.000 0.278 325 G HA3 0.282 4.242 3.960 -0.000 0.000 0.278 325 G C -0.167 174.986 174.900 0.422 0.000 1.353 325 G CA -0.418 44.818 45.100 0.227 0.000 1.043 325 G HN 0.222 nan 8.290 nan 0.000 0.523 326 Y N -0.494 119.936 120.300 0.218 0.000 2.153 326 Y HA -0.008 4.542 4.550 -0.000 0.000 0.289 326 Y C 2.745 178.718 175.900 0.122 0.000 1.127 326 Y CA 1.748 59.949 58.100 0.168 0.000 1.131 326 Y CB 0.434 38.946 38.460 0.088 0.000 0.995 326 Y HN 0.542 nan 8.280 nan 0.000 0.505 327 E N 0.258 120.606 120.200 0.247 0.000 2.489 327 E HA 0.145 4.495 4.350 -0.000 0.000 0.193 327 E C 0.211 176.884 176.600 0.122 0.000 1.057 327 E CA 0.017 56.506 56.400 0.149 0.000 0.866 327 E CB 0.175 29.950 29.700 0.124 0.000 0.916 327 E HN 0.261 nan 8.360 nan 0.000 0.500 328 A N 2.891 125.785 122.820 0.124 0.000 2.537 328 A HA 0.092 4.412 4.320 -0.000 0.000 0.260 328 A C -2.013 175.626 177.584 0.090 0.000 1.082 328 A CA -1.000 51.096 52.037 0.098 0.000 0.765 328 A CB -0.119 18.917 19.000 0.060 0.000 1.019 328 A HN -0.064 nan 8.150 nan 0.000 0.507 329 P HA 0.081 nan 4.420 nan 0.000 0.238 329 P C 0.789 178.168 177.300 0.132 0.000 1.714 329 P CA 0.241 63.414 63.100 0.122 0.000 0.908 329 P CB -0.345 31.451 31.700 0.160 0.000 1.893 330 V N -4.713 115.247 119.914 0.077 0.000 3.644 330 V HA 0.217 4.337 4.120 -0.000 0.000 0.267 330 V C 0.737 176.842 176.094 0.019 0.000 1.277 330 V CA 0.419 62.742 62.300 0.038 0.000 1.096 330 V CB -0.552 31.275 31.823 0.007 0.000 0.828 330 V HN 0.010 nan 8.190 nan 0.000 0.446 331 M N 1.990 121.610 119.600 0.034 0.000 2.143 331 M HA 0.337 4.817 4.480 -0.000 0.000 0.348 331 M C -0.568 175.750 176.300 0.030 0.000 1.375 331 M CA -0.478 54.835 55.300 0.021 0.000 1.124 331 M CB 1.006 33.615 32.600 0.015 0.000 1.669 331 M HN 0.144 nan 8.290 nan 0.000 0.469 332 L N 4.075 125.306 121.223 0.013 0.000 2.400 332 L HA 0.310 4.650 4.340 -0.000 0.000 0.262 332 L C 0.381 177.275 176.870 0.040 0.000 1.309 332 L CA 0.230 55.086 54.840 0.027 0.000 1.186 332 L CB -1.698 40.355 42.059 -0.010 0.000 1.375 332 L HN 0.848 nan 8.230 nan 0.000 0.433 333 A N 2.541 125.399 122.820 0.063 0.000 2.581 333 A HA 0.769 5.089 4.320 -0.000 0.000 0.290 333 A C -1.588 176.066 177.584 0.117 0.000 1.119 333 A CA -0.627 51.445 52.037 0.059 0.000 0.670 333 A CB 1.241 20.216 19.000 -0.041 0.000 1.280 333 A HN 0.332 nan 8.150 nan 0.000 0.425 334 Y N -0.957 119.293 120.300 -0.084 0.000 2.562 334 Y HA 0.918 5.468 4.550 -0.000 0.000 0.343 334 Y C -0.080 175.757 175.900 -0.104 0.000 1.025 334 Y CA -0.942 57.104 58.100 -0.090 0.000 1.082 334 Y CB 1.617 40.007 38.460 -0.117 0.000 1.264 334 Y HN 1.440 nan 8.280 nan 0.000 0.478 335 S N 0.061 115.787 115.700 0.043 0.000 2.622 335 S HA 0.602 5.072 4.470 -0.000 0.000 0.275 335 S C -0.716 173.986 174.600 0.170 0.000 1.112 335 S CA -0.191 58.033 58.200 0.039 0.000 0.837 335 S CB 0.709 63.892 63.200 -0.029 0.000 1.082 335 S HN 1.537 nan 8.310 nan 0.000 0.456 336 A N 2.124 125.076 122.820 0.220 0.000 2.348 336 A HA 0.341 4.661 4.320 -0.000 0.000 0.224 336 A C 1.499 179.121 177.584 0.064 0.000 1.227 336 A CA 0.522 52.638 52.037 0.130 0.000 0.885 336 A CB -0.173 18.874 19.000 0.078 0.000 0.933 336 A HN 0.786 nan 8.150 nan 0.000 0.506 337 R N -1.454 119.082 120.500 0.059 0.000 3.275 337 R HA 0.123 4.463 4.340 -0.000 0.000 0.154 337 R C 0.073 176.386 176.300 0.021 0.000 0.843 337 R CA 0.084 56.204 56.100 0.033 0.000 1.027 337 R CB -0.764 29.553 30.300 0.028 0.000 1.423 337 R HN 0.215 nan 8.270 nan 0.000 0.530 338 N N 2.887 121.594 118.700 0.012 0.000 2.292 338 N HA -0.094 4.646 4.740 -0.000 0.000 0.284 338 N C -0.313 175.197 175.510 -0.000 0.000 1.387 338 N CA 0.239 53.287 53.050 -0.004 0.000 0.961 338 N CB 0.223 38.695 38.487 -0.026 0.000 1.356 338 N HN 0.211 nan 8.380 nan 0.000 0.491 339 R N 1.964 122.469 120.500 0.008 0.000 3.907 339 R HA 0.116 4.456 4.340 -0.000 0.000 0.241 339 R C 0.281 176.591 176.300 0.017 0.000 1.784 339 R CA -0.018 56.090 56.100 0.014 0.000 1.509 339 R CB 0.054 30.370 30.300 0.027 0.000 1.275 339 R HN 0.473 nan 8.270 nan 0.000 0.642 340 S N -0.318 115.382 115.700 0.001 0.000 2.539 340 S HA 0.143 4.613 4.470 -0.000 0.000 0.226 340 S C 0.688 175.296 174.600 0.013 0.000 1.054 340 S CA -0.316 57.883 58.200 -0.002 0.000 0.910 340 S CB 0.873 64.048 63.200 -0.041 0.000 0.818 340 S HN 0.415 nan 8.310 nan 0.000 0.490 341 A N 2.318 125.141 122.820 0.006 0.000 2.454 341 A HA 0.428 4.748 4.320 -0.000 0.000 0.260 341 A C 1.203 178.811 177.584 0.040 0.000 1.106 341 A CA -0.200 51.848 52.037 0.018 0.000 0.780 341 A CB 0.124 19.126 19.000 0.003 0.000 1.044 341 A HN 0.382 nan 8.150 nan 0.000 0.498 342 S N 2.051 117.802 115.700 0.085 0.000 2.555 342 S HA 0.100 4.570 4.470 -0.000 0.000 0.230 342 S C 0.431 175.086 174.600 0.092 0.000 0.978 342 S CA 0.540 58.825 58.200 0.143 0.000 0.934 342 S CB -0.409 62.976 63.200 0.308 0.000 0.766 342 S HN 0.571 nan 8.310 nan 0.000 0.533 343 I N 1.888 122.501 120.570 0.071 0.000 2.448 343 I HA 0.410 4.580 4.170 -0.000 0.000 0.281 343 I C -0.071 176.065 176.117 0.030 0.000 1.027 343 I CA -0.519 60.806 61.300 0.041 0.000 1.111 343 I CB 1.472 39.529 38.000 0.095 0.000 1.236 343 I HN 0.054 nan 8.210 nan 0.000 0.452 344 R N 6.137 126.609 120.500 -0.047 0.000 2.486 344 R HA 0.600 4.940 4.340 -0.000 0.000 0.286 344 R C -0.864 175.422 176.300 -0.023 0.000 0.999 344 R CA -0.612 55.470 56.100 -0.030 0.000 0.993 344 R CB 1.296 31.551 30.300 -0.075 0.000 1.084 344 R HN 0.451 nan 8.270 nan 0.000 0.487 345 I N 5.568 126.166 120.570 0.047 0.000 2.359 345 I HA 0.313 4.483 4.170 -0.000 0.000 0.284 345 I C -2.211 173.919 176.117 0.022 0.000 1.018 345 I CA -2.957 58.376 61.300 0.054 0.000 1.173 345 I CB 1.085 39.191 38.000 0.177 0.000 1.326 345 I HN 0.451 nan 8.210 nan 0.000 0.462 346 P HA 0.057 nan 4.420 nan 0.000 0.264 346 P C -0.229 177.074 177.300 0.005 0.000 1.193 346 P CA 0.013 63.118 63.100 0.008 0.000 0.763 346 P CB 0.702 32.416 31.700 0.023 0.000 0.810 347 V N 5.508 125.425 119.914 0.005 0.000 2.348 347 V HA 0.328 4.448 4.120 -0.000 0.000 0.270 347 V C 0.347 176.438 176.094 -0.005 0.000 1.037 347 V CA -0.131 62.160 62.300 -0.014 0.000 0.872 347 V CB 1.309 33.118 31.823 -0.023 0.000 1.002 347 V HN 0.326 nan 8.190 nan 0.000 0.464 348 V N 4.689 124.596 119.914 -0.011 0.000 2.962 348 V HA 0.820 4.940 4.120 -0.000 0.000 0.313 348 V C 0.756 176.841 176.094 -0.015 0.000 1.099 348 V CA 0.298 62.594 62.300 -0.006 0.000 0.971 348 V CB 2.299 34.122 31.823 0.000 0.000 1.028 348 V HN 0.780 nan 8.190 nan 0.000 0.430 349 A N 3.220 126.033 122.820 -0.012 0.000 1.826 349 A HA 0.096 4.416 4.320 -0.000 0.000 0.214 349 A C 1.506 179.081 177.584 -0.016 0.000 1.212 349 A CA 1.482 53.510 52.037 -0.014 0.000 0.605 349 A CB -0.766 18.228 19.000 -0.010 0.000 0.861 349 A HN 1.279 nan 8.150 nan 0.000 0.447 350 S N 0.796 116.489 115.700 -0.013 0.000 2.546 350 S HA 0.196 4.665 4.470 -0.000 0.000 0.290 350 S C -1.653 172.935 174.600 -0.020 0.000 1.262 350 S CA -0.898 57.293 58.200 -0.014 0.000 1.083 350 S CB 0.522 63.715 63.200 -0.011 0.000 0.859 350 S HN 0.166 nan 8.310 nan 0.000 0.495 351 P HA -0.003 nan 4.420 nan 0.000 0.230 351 P C 0.700 177.983 177.300 -0.028 0.000 1.158 351 P CA 0.843 63.930 63.100 -0.021 0.000 0.769 351 P CB 0.133 31.823 31.700 -0.017 0.000 0.807 352 K N -0.539 119.842 120.400 -0.031 0.000 2.283 352 K HA 0.038 4.358 4.320 -0.000 0.000 0.202 352 K C 1.560 178.114 176.600 -0.076 0.000 1.048 352 K CA 1.142 57.403 56.287 -0.044 0.000 0.948 352 K CB -0.182 32.301 32.500 -0.029 0.000 0.742 352 K HN 0.082 nan 8.250 nan 0.000 0.458 353 A N 1.142 123.923 122.820 -0.066 0.000 2.465 353 A HA 0.140 4.460 4.320 -0.000 0.000 0.255 353 A C 0.262 177.798 177.584 -0.080 0.000 1.274 353 A CA -0.361 51.622 52.037 -0.090 0.000 0.920 353 A CB 0.080 19.049 19.000 -0.051 0.000 1.033 353 A HN 0.004 nan 8.150 nan 0.000 0.516 354 R N 1.846 122.311 120.500 -0.059 0.000 2.537 354 R HA 0.409 4.749 4.340 -0.000 0.000 0.280 354 R C 0.512 176.791 176.300 -0.035 0.000 1.058 354 R CA 0.589 56.673 56.100 -0.026 0.000 1.057 354 R CB 0.154 30.456 30.300 0.004 0.000 0.973 354 R HN 0.710 nan 8.270 nan 0.000 0.438 355 R N 3.324 123.817 120.500 -0.012 0.000 2.764 355 R HA 0.392 4.732 4.340 -0.000 0.000 0.276 355 R C -1.162 175.127 176.300 -0.017 0.000 1.021 355 R CA -0.939 55.140 56.100 -0.035 0.000 0.870 355 R CB 0.513 30.713 30.300 -0.167 0.000 1.293 355 R HN 0.541 nan 8.270 nan 0.000 0.469 356 I N -2.229 118.305 120.570 -0.060 0.000 2.693 356 I HA 0.588 4.758 4.170 -0.000 0.000 0.303 356 I C -0.787 175.181 176.117 -0.249 0.000 1.025 356 I CA -0.802 60.437 61.300 -0.102 0.000 1.086 356 I CB 2.327 40.308 38.000 -0.033 0.000 1.268 356 I HN 0.723 nan 8.210 nan 0.000 0.440 357 E N 4.453 124.476 120.200 -0.294 0.000 2.186 357 E HA 0.402 4.752 4.350 -0.000 0.000 0.255 357 E C -1.603 174.847 176.600 -0.250 0.000 0.881 357 E CA -0.707 55.435 56.400 -0.430 0.000 0.752 357 E CB 1.927 31.227 29.700 -0.667 0.000 1.176 357 E HN 0.626 nan 8.360 nan 0.000 0.421 358 V N 6.425 126.219 119.914 -0.201 0.000 2.389 358 V HA 0.155 4.275 4.120 -0.000 0.000 0.264 358 V C 1.338 177.270 176.094 -0.270 0.000 1.049 358 V CA -0.303 61.866 62.300 -0.217 0.000 0.932 358 V CB 0.786 32.453 31.823 -0.259 0.000 1.011 358 V HN 0.659 nan 8.190 nan 0.000 0.475 359 R N 3.979 124.337 120.500 -0.237 0.000 2.246 359 R HA 0.011 4.351 4.340 -0.000 0.000 0.199 359 R C 1.704 178.031 176.300 0.045 0.000 0.984 359 R CA 0.717 56.697 56.100 -0.201 0.000 1.015 359 R CB -0.231 29.901 30.300 -0.281 0.000 0.930 359 R HN 0.838 nan 8.270 nan 0.000 0.475 360 F N 1.229 121.238 119.950 0.098 0.000 2.512 360 F HA 0.332 4.859 4.527 -0.000 0.000 0.296 360 F C -1.510 174.361 175.800 0.118 0.000 1.110 360 F CA -1.444 56.617 58.000 0.101 0.000 1.446 360 F CB -1.835 37.204 39.000 0.066 0.000 1.092 360 F HN -0.211 nan 8.300 nan 0.000 0.554 361 P HA 0.014 nan 4.420 nan 0.000 0.267 361 P C -0.865 176.530 177.300 0.160 0.000 1.195 361 P CA 0.474 63.643 63.100 0.115 0.000 0.773 361 P CB 0.557 32.276 31.700 0.033 0.000 0.837 362 D N 0.869 121.359 120.400 0.150 0.000 2.477 362 D HA 0.375 5.015 4.640 -0.000 0.000 0.234 362 D C -2.447 173.933 176.300 0.133 0.000 1.048 362 D CA -2.135 51.949 54.000 0.140 0.000 0.959 362 D CB 0.216 41.092 40.800 0.126 0.000 1.408 362 D HN 0.013 nan 8.370 nan 0.000 0.496 363 P HA 0.031 nan 4.420 nan 0.000 0.231 363 P C 0.849 178.211 177.300 0.103 0.000 1.158 363 P CA 0.996 64.183 63.100 0.146 0.000 0.763 363 P CB 0.052 31.959 31.700 0.345 0.000 0.805 364 A N -0.330 122.569 122.820 0.132 0.000 2.119 364 A HA 0.285 4.605 4.320 -0.000 0.000 0.216 364 A C 1.326 178.958 177.584 0.080 0.000 1.152 364 A CA 0.406 52.512 52.037 0.116 0.000 0.708 364 A CB -1.041 18.037 19.000 0.131 0.000 0.805 364 A HN 0.245 nan 8.150 nan 0.000 0.460 365 A N 0.848 123.710 122.820 0.070 0.000 2.498 365 A HA 0.310 4.629 4.320 -0.000 0.000 0.239 365 A C 0.461 178.032 177.584 -0.022 0.000 1.068 365 A CA -0.372 51.700 52.037 0.058 0.000 0.766 365 A CB -0.145 18.894 19.000 0.065 0.000 1.003 365 A HN 0.400 nan 8.150 nan 0.000 0.497 366 N N 2.862 121.575 118.700 0.022 0.000 2.440 366 N HA 0.063 4.803 4.740 -0.000 0.000 0.265 366 N C -1.719 173.646 175.510 -0.241 0.000 1.239 366 N CA -1.593 51.447 53.050 -0.016 0.000 0.909 366 N CB 0.844 39.407 38.487 0.127 0.000 1.066 366 N HN 0.192 nan 8.380 nan 0.000 0.474 367 P HA -0.167 nan 4.420 nan 0.000 0.214 367 P C 0.783 177.411 177.300 -1.119 0.000 1.169 367 P CA 1.757 64.195 63.100 -1.103 0.000 0.908 367 P CB -0.079 30.942 31.700 -1.131 0.000 0.791 368 Y N -0.746 119.302 120.300 -0.421 0.000 2.030 368 Y HA -0.214 4.335 4.550 -0.000 0.000 0.274 368 Y C 2.495 178.313 175.900 -0.136 0.000 1.153 368 Y CA 1.115 59.077 58.100 -0.230 0.000 1.115 368 Y CB -1.585 36.806 38.460 -0.114 0.000 0.969 368 Y HN -0.159 nan 8.280 nan 0.000 0.488 369 L N -1.351 119.926 121.223 0.091 0.000 2.141 369 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 369 L C 2.680 179.624 176.870 0.123 0.000 1.094 369 L CA 1.045 55.969 54.840 0.141 0.000 0.763 369 L CB -0.814 41.307 42.059 0.104 0.000 0.908 369 L HN 0.485 nan 8.230 nan 0.000 0.437 370 C N 0.266 119.572 119.300 0.010 0.000 2.462 370 C HA -0.156 4.304 4.460 -0.000 0.000 0.278 370 C C 2.778 177.932 174.990 0.272 0.000 1.253 370 C CA 0.460 59.540 59.018 0.104 0.000 1.713 370 C CB -0.872 26.889 27.740 0.035 0.000 2.049 370 C HN 0.444 nan 8.230 nan 0.000 0.477 371 F N 1.403 121.301 119.950 -0.086 0.000 2.095 371 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 371 F C 2.780 178.566 175.800 -0.024 0.000 1.104 371 F CA 0.910 58.719 58.000 -0.317 0.000 1.232 371 F CB -0.728 37.703 39.000 -0.950 0.000 0.987 371 F HN 0.341 nan 8.300 nan 0.000 0.475 372 A N 0.588 123.547 122.820 0.231 0.000 1.865 372 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 372 A C 2.354 180.132 177.584 0.323 0.000 1.191 372 A CA 2.001 54.204 52.037 0.277 0.000 0.623 372 A CB -1.256 17.907 19.000 0.271 0.000 0.826 372 A HN 0.356 nan 8.150 nan 0.000 0.444 373 A N -1.106 121.887 122.820 0.288 0.000 1.972 373 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 373 A C 2.031 179.810 177.584 0.324 0.000 1.169 373 A CA 1.698 53.857 52.037 0.203 0.000 0.635 373 A CB -0.465 18.599 19.000 0.106 0.000 0.810 373 A HN 0.408 nan 8.150 nan 0.000 0.446 374 L N -0.526 120.913 121.223 0.361 0.000 2.056 374 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 374 L C 2.414 179.471 176.870 0.313 0.000 1.078 374 L CA 1.351 56.413 54.840 0.369 0.000 0.749 374 L CB -1.030 41.332 42.059 0.505 0.000 0.901 374 L HN 0.448 nan 8.230 nan 0.000 0.433 375 L N -1.408 120.066 121.223 0.417 0.000 1.976 375 L HA -0.262 4.078 4.340 -0.000 0.000 0.209 375 L C 2.548 179.547 176.870 0.215 0.000 1.071 375 L CA 1.370 56.435 54.840 0.374 0.000 0.746 375 L CB -0.184 42.128 42.059 0.421 0.000 0.890 375 L HN 0.245 nan 8.230 nan 0.000 0.432 376 M N -0.485 119.263 119.600 0.248 0.000 2.144 376 M HA -0.225 4.255 4.480 -0.000 0.000 0.260 376 M C 2.398 178.884 176.300 0.309 0.000 1.067 376 M CA 1.988 57.429 55.300 0.234 0.000 1.095 376 M CB -1.630 31.044 32.600 0.123 0.000 1.365 376 M HN 0.377 nan 8.290 nan 0.000 0.406 377 A N 0.170 123.158 122.820 0.280 0.000 1.930 377 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 377 A C 2.493 180.001 177.584 -0.126 0.000 1.175 377 A CA 1.819 53.851 52.037 -0.009 0.000 0.627 377 A CB -1.334 17.627 19.000 -0.064 0.000 0.815 377 A HN 0.510 nan 8.150 nan 0.000 0.443 378 G N -0.034 108.526 108.800 -0.400 0.000 2.421 378 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 378 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 378 G C 1.546 176.257 174.900 -0.316 0.000 1.171 378 G CA 1.003 45.496 45.100 -1.010 0.000 0.775 378 G HN 0.416 nan 8.290 nan 0.000 0.543 379 L N 0.373 121.576 121.223 -0.033 0.000 2.046 379 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 379 L C 2.506 179.461 176.870 0.142 0.000 1.077 379 L CA 1.684 56.623 54.840 0.165 0.000 0.747 379 L CB -0.494 41.746 42.059 0.302 0.000 0.896 379 L HN 0.235 nan 8.230 nan 0.000 0.432 380 D N -0.031 120.449 120.400 0.134 0.000 2.263 380 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 380 D C 2.078 178.417 176.300 0.065 0.000 0.971 380 D CA 1.086 55.167 54.000 0.136 0.000 0.867 380 D CB 0.116 41.034 40.800 0.197 0.000 0.929 380 D HN 0.242 nan 8.370 nan 0.000 0.492 381 G N -0.173 108.638 108.800 0.018 0.000 2.430 381 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.216 381 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.216 381 G C 1.603 176.505 174.900 0.003 0.000 1.146 381 G CA 0.283 45.374 45.100 -0.016 0.000 0.793 381 G HN 0.294 nan 8.290 nan 0.000 0.537 382 I N 0.148 120.761 120.570 0.070 0.000 2.188 382 I HA -0.047 4.123 4.170 -0.000 0.000 0.237 382 I C 2.705 178.805 176.117 -0.027 0.000 1.073 382 I CA 0.902 62.262 61.300 0.099 0.000 1.359 382 I CB -0.193 37.923 38.000 0.194 0.000 1.083 382 I HN 0.022 nan 8.210 nan 0.000 0.412 383 K N 0.872 121.290 120.400 0.030 0.000 2.144 383 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 383 K C 1.009 177.578 176.600 -0.051 0.000 1.047 383 K CA 1.842 58.138 56.287 0.014 0.000 0.927 383 K CB -0.387 32.155 32.500 0.070 0.000 0.716 383 K HN 0.485 nan 8.250 nan 0.000 0.454 384 N N 0.614 119.265 118.700 -0.082 0.000 2.279 384 N HA 0.064 4.804 4.740 -0.000 0.000 0.226 384 N C -0.966 174.386 175.510 -0.264 0.000 1.126 384 N CA -0.133 52.844 53.050 -0.121 0.000 0.846 384 N CB 0.534 38.987 38.487 -0.056 0.000 1.050 384 N HN 0.034 nan 8.380 nan 0.000 0.502 385 K N 1.433 121.523 120.400 -0.517 0.000 3.356 385 K HA -0.178 4.142 4.320 -0.000 0.000 0.270 385 K C -0.466 175.712 176.600 -0.702 0.000 0.901 385 K CA 0.496 56.042 56.287 -1.234 0.000 0.688 385 K CB -1.273 30.684 32.500 -0.904 0.000 1.460 385 K HN 0.447 nan 8.250 nan 0.000 0.458 386 I N 1.866 122.240 120.570 -0.327 0.000 2.483 386 I HA -0.023 4.147 4.170 -0.000 0.000 0.291 386 I C 1.194 177.405 176.117 0.157 0.000 1.112 386 I CA -0.153 61.115 61.300 -0.054 0.000 1.350 386 I CB 0.017 37.974 38.000 -0.071 0.000 1.419 386 I HN 0.239 nan 8.210 nan 0.000 0.523 387 H N 8.983 128.127 119.070 0.124 0.000 2.722 387 H HA 0.135 4.691 4.556 -0.000 0.000 0.328 387 H C -1.489 173.883 175.328 0.073 0.000 1.067 387 H CA -1.287 54.863 56.048 0.170 0.000 1.447 387 H CB 1.716 31.568 29.762 0.150 0.000 1.469 387 H HN 0.391 nan 8.280 nan 0.000 0.544 388 P HA -0.098 nan 4.420 nan 0.000 0.217 388 P C 0.525 177.849 177.300 0.041 0.000 1.148 388 P CA 1.569 64.554 63.100 -0.191 0.000 0.828 388 P CB 0.164 31.625 31.700 -0.398 0.000 0.783 389 G N -1.050 107.815 108.800 0.108 0.000 2.615 389 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 389 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 389 G C -0.874 174.118 174.900 0.154 0.000 1.339 389 G CA -0.705 44.515 45.100 0.201 0.000 0.884 389 G HN 0.098 nan 8.290 nan 0.000 0.559 390 E N 0.989 121.203 120.200 0.024 0.000 2.283 390 E HA 0.525 4.875 4.350 -0.000 0.000 0.271 390 E C -2.121 174.229 176.600 -0.417 0.000 1.031 390 E CA -1.483 54.846 56.400 -0.119 0.000 0.868 390 E CB 0.781 30.433 29.700 -0.080 0.000 1.094 390 E HN 0.306 nan 8.360 nan 0.000 0.401 391 P HA 0.131 nan 4.420 nan 0.000 0.271 391 P C -0.474 176.517 177.300 -0.514 0.000 1.216 391 P CA -0.250 62.194 63.100 -1.095 0.000 0.776 391 P CB 0.396 31.363 31.700 -1.223 0.000 0.881 392 M N 2.803 122.155 119.600 -0.412 0.000 2.105 392 M HA 0.152 4.632 4.480 -0.000 0.000 0.350 392 M C 0.028 176.236 176.300 -0.153 0.000 1.308 392 M CA 0.559 55.732 55.300 -0.213 0.000 1.108 392 M CB 0.036 32.545 32.600 -0.152 0.000 1.622 392 M HN 0.215 nan 8.290 nan 0.000 0.468 393 D N 1.091 121.429 120.400 -0.103 0.000 2.503 393 D HA 0.107 4.747 4.640 -0.000 0.000 0.218 393 D C 1.116 177.391 176.300 -0.042 0.000 1.183 393 D CA 0.037 54.005 54.000 -0.053 0.000 0.827 393 D CB 0.714 41.501 40.800 -0.022 0.000 1.034 393 D HN 0.313 nan 8.370 nan 0.000 0.510 394 K N 0.380 120.748 120.400 -0.053 0.000 2.004 394 K HA 0.174 4.494 4.320 -0.000 0.000 0.217 394 K C 0.614 177.183 176.600 -0.051 0.000 1.026 394 K CA 0.797 57.056 56.287 -0.047 0.000 0.979 394 K CB -0.068 32.402 32.500 -0.050 0.000 0.818 394 K HN 0.050 nan 8.250 nan 0.000 0.447 395 N N -1.910 116.748 118.700 -0.069 0.000 3.277 395 N HA 0.232 4.972 4.740 -0.000 0.000 0.278 395 N C -0.360 175.079 175.510 -0.120 0.000 1.544 395 N CA -0.417 52.573 53.050 -0.100 0.000 0.869 395 N CB 0.401 38.821 38.487 -0.113 0.000 1.584 395 N HN -0.037 nan 8.380 nan 0.000 0.564 396 L N -0.142 120.963 121.223 -0.197 0.000 2.635 396 L HA 0.451 4.791 4.340 -0.000 0.000 0.144 396 L C 1.638 178.452 176.870 -0.094 0.000 1.632 396 L CA 0.181 54.927 54.840 -0.157 0.000 2.943 396 L CB -0.930 40.975 42.059 -0.257 0.000 3.002 396 L HN 0.797 nan 8.230 nan 0.000 0.812 397 Y N -1.689 118.503 120.300 -0.180 0.000 2.500 397 Y HA 0.323 4.873 4.550 -0.000 0.000 0.270 397 Y C 0.405 176.252 175.900 -0.087 0.000 1.134 397 Y CA -0.416 57.625 58.100 -0.099 0.000 1.293 397 Y CB 0.111 38.541 38.460 -0.049 0.000 1.063 397 Y HN 0.389 nan 8.280 nan 0.000 0.534 398 D N 2.033 121.965 120.400 -0.780 0.000 2.278 398 D HA 0.247 4.887 4.640 -0.000 0.000 0.245 398 D C -0.319 175.774 176.300 -0.344 0.000 1.052 398 D CA -0.460 53.078 54.000 -0.770 0.000 0.834 398 D CB 1.524 41.929 40.800 -0.659 0.000 1.194 398 D HN 0.484 nan 8.370 nan 0.000 0.481 399 L N 1.292 122.391 121.223 -0.208 0.000 3.701 399 L HA -0.193 4.147 4.340 -0.000 0.000 0.574 399 L C -1.939 174.848 176.870 -0.138 0.000 1.049 399 L CA -0.575 54.192 54.840 -0.121 0.000 0.951 399 L CB -1.329 40.691 42.059 -0.065 0.000 1.081 399 L HN 0.262 nan 8.230 nan 0.000 0.729 400 P HA -0.212 nan 4.420 nan 0.000 0.222 400 P C -0.961 176.298 177.300 -0.070 0.000 0.846 400 P CA 1.900 64.952 63.100 -0.081 0.000 1.068 400 P CB -0.899 30.760 31.700 -0.070 0.000 0.669 401 P HA -0.223 nan 4.420 nan 0.000 0.019 401 P C 0.419 177.707 177.300 -0.021 0.000 1.007 401 P CA 1.482 64.561 63.100 -0.035 0.000 1.031 401 P CB -1.349 30.317 31.700 -0.056 0.000 1.900 402 E N 0.369 120.555 120.200 -0.022 0.000 2.005 402 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 402 E C 1.464 178.058 176.600 -0.010 0.000 0.987 402 E CA 1.276 57.666 56.400 -0.016 0.000 0.814 402 E CB -0.334 29.355 29.700 -0.019 0.000 0.772 402 E HN 0.549 nan 8.360 nan 0.000 0.453 403 E N 0.303 120.498 120.200 -0.009 0.000 2.335 403 E HA 0.379 4.729 4.350 -0.000 0.000 0.191 403 E C 0.361 176.961 176.600 -0.000 0.000 1.077 403 E CA 0.363 56.760 56.400 -0.006 0.000 1.010 403 E CB 0.541 30.235 29.700 -0.008 0.000 1.141 403 E HN 0.301 nan 8.360 nan 0.000 0.452 404 A N 1.730 124.552 122.820 0.003 0.000 3.413 404 A HA -0.360 3.960 4.320 -0.000 0.000 0.268 404 A C 1.155 178.750 177.584 0.019 0.000 1.128 404 A CA 1.265 53.310 52.037 0.013 0.000 1.062 404 A CB -1.965 17.043 19.000 0.014 0.000 1.121 404 A HN 0.349 nan 8.150 nan 0.000 0.895 405 K N -0.546 119.859 120.400 0.008 0.000 3.100 405 K HA -0.221 4.099 4.320 -0.000 0.000 0.261 405 K C 0.128 176.737 176.600 0.016 0.000 0.920 405 K CA 1.760 58.051 56.287 0.008 0.000 0.683 405 K CB -1.890 30.613 32.500 0.006 0.000 1.349 405 K HN 1.113 nan 8.250 nan 0.000 0.473 406 E N 0.775 120.982 120.200 0.011 0.000 1.852 406 E HA 0.155 4.505 4.350 -0.000 0.000 0.276 406 E C 0.757 177.357 176.600 -0.000 0.000 1.163 406 E CA -0.299 56.106 56.400 0.009 0.000 1.117 406 E CB -0.360 29.344 29.700 0.007 0.000 1.124 406 E HN 0.565 nan 8.360 nan 0.000 0.458 407 I N -2.214 118.356 120.570 -0.001 0.000 3.210 407 I HA 0.550 4.720 4.170 -0.000 0.000 0.316 407 I C -2.171 173.939 176.117 -0.011 0.000 1.067 407 I CA -3.314 57.980 61.300 -0.009 0.000 1.047 407 I CB 0.132 38.123 38.000 -0.015 0.000 1.352 407 I HN -0.054 nan 8.210 nan 0.000 0.565 408 P HA 0.064 nan 4.420 nan 0.000 0.261 408 P C -1.270 176.016 177.300 -0.024 0.000 1.173 408 P CA 0.499 63.586 63.100 -0.023 0.000 0.760 408 P CB 0.328 32.013 31.700 -0.025 0.000 0.783 409 Q N 0.512 120.292 119.800 -0.033 0.000 2.456 409 Q HA 0.449 4.789 4.340 -0.000 0.000 0.283 409 Q C -0.513 175.441 176.000 -0.075 0.000 1.084 409 Q CA -1.262 54.516 55.803 -0.042 0.000 0.801 409 Q CB 2.551 31.275 28.738 -0.023 0.000 1.434 409 Q HN 0.340 nan 8.270 nan 0.000 0.419 410 V N -0.565 119.280 119.914 -0.116 0.000 3.237 410 V HA 0.548 4.668 4.120 -0.000 0.000 0.305 410 V C 0.292 176.355 176.094 -0.053 0.000 1.096 410 V CA -0.387 61.802 62.300 -0.185 0.000 1.130 410 V CB 0.218 31.859 31.823 -0.303 0.000 1.048 410 V HN 0.862 nan 8.190 nan 0.000 0.484 411 A N 2.339 125.158 122.820 -0.002 0.000 2.520 411 A HA 0.490 4.810 4.320 -0.000 0.000 0.235 411 A C 1.375 179.060 177.584 0.169 0.000 1.065 411 A CA 0.315 52.402 52.037 0.082 0.000 0.764 411 A CB -0.135 18.945 19.000 0.134 0.000 1.002 411 A HN 1.864 nan 8.150 nan 0.000 0.502 412 G N -0.041 108.789 108.800 0.050 0.000 3.126 412 G HA2 0.410 4.370 3.960 -0.000 0.000 0.224 412 G HA3 0.410 4.370 3.960 -0.000 0.000 0.224 412 G C 0.362 175.204 174.900 -0.097 0.000 1.142 412 G CA 0.875 46.013 45.100 0.064 0.000 0.759 412 G HN 1.625 nan 8.290 nan 0.000 0.550 413 S N -1.431 113.963 115.700 -0.509 0.000 2.567 413 S HA 0.362 4.832 4.470 -0.000 0.000 0.270 413 S C 0.340 174.171 174.600 -1.283 0.000 1.152 413 S CA -0.597 57.060 58.200 -0.906 0.000 0.835 413 S CB 1.272 64.257 63.200 -0.359 0.000 1.115 413 S HN 0.120 nan 8.310 nan 0.000 0.459 414 L N 1.529 122.096 121.223 -1.094 0.000 2.046 414 L HA 0.110 4.450 4.340 -0.000 0.000 0.208 414 L C 2.463 179.228 176.870 -0.175 0.000 1.077 414 L CA 2.493 57.077 54.840 -0.427 0.000 0.747 414 L CB -0.937 41.093 42.059 -0.049 0.000 0.896 414 L HN 1.023 nan 8.230 nan 0.000 0.432 415 E N -0.518 119.584 120.200 -0.164 0.000 2.058 415 E HA -0.325 4.025 4.350 -0.000 0.000 0.194 415 E C 2.117 178.679 176.600 -0.063 0.000 0.997 415 E CA 1.584 57.937 56.400 -0.078 0.000 0.801 415 E CB -0.187 29.470 29.700 -0.072 0.000 0.746 415 E HN 0.712 nan 8.360 nan 0.000 0.450 416 E N -0.140 119.997 120.200 -0.106 0.000 2.085 416 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 416 E C 1.911 178.498 176.600 -0.021 0.000 0.994 416 E CA 1.138 57.499 56.400 -0.066 0.000 0.801 416 E CB -0.163 29.482 29.700 -0.090 0.000 0.743 416 E HN 0.323 nan 8.360 nan 0.000 0.453 417 A N 0.965 123.776 122.820 -0.014 0.000 1.898 417 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 417 A C 2.212 179.852 177.584 0.093 0.000 1.181 417 A CA 1.023 53.108 52.037 0.080 0.000 0.620 417 A CB -0.568 18.550 19.000 0.198 0.000 0.819 417 A HN 0.315 nan 8.150 nan 0.000 0.442 418 L N -0.160 121.112 121.223 0.080 0.000 2.056 418 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 418 L C 2.625 179.535 176.870 0.068 0.000 1.078 418 L CA 1.547 56.445 54.840 0.098 0.000 0.749 418 L CB -0.623 41.483 42.059 0.079 0.000 0.901 418 L HN 0.599 nan 8.230 nan 0.000 0.433 419 N N 0.495 119.219 118.700 0.039 0.000 2.120 419 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 419 N C 1.862 177.395 175.510 0.038 0.000 1.024 419 N CA 1.394 54.462 53.050 0.030 0.000 0.852 419 N CB 0.166 38.661 38.487 0.013 0.000 1.003 419 N HN 0.310 nan 8.380 nan 0.000 0.424 420 A N 1.559 124.406 122.820 0.045 0.000 1.877 420 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 420 A C 2.212 179.841 177.584 0.074 0.000 1.186 420 A CA 1.064 53.135 52.037 0.057 0.000 0.620 420 A CB -0.850 18.186 19.000 0.059 0.000 0.822 420 A HN 0.393 nan 8.150 nan 0.000 0.443 421 L N 0.279 121.546 121.223 0.073 0.000 2.079 421 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 421 L C 1.956 178.839 176.870 0.022 0.000 1.081 421 L CA 2.821 57.691 54.840 0.048 0.000 0.752 421 L CB -0.627 41.461 42.059 0.048 0.000 0.896 421 L HN 0.479 nan 8.230 nan 0.000 0.433 422 D N -0.504 119.918 120.400 0.036 0.000 2.087 422 D HA -0.221 4.419 4.640 -0.000 0.000 0.192 422 D C 2.120 178.432 176.300 0.021 0.000 0.993 422 D CA 2.223 56.239 54.000 0.026 0.000 0.828 422 D CB -0.240 40.579 40.800 0.032 0.000 0.968 422 D HN 0.438 nan 8.370 nan 0.000 0.448 423 L N -0.352 120.891 121.223 0.033 0.000 2.027 423 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 423 L C 1.413 178.316 176.870 0.054 0.000 1.074 423 L CA 1.189 56.052 54.840 0.037 0.000 0.745 423 L CB -0.449 41.633 42.059 0.038 0.000 0.898 423 L HN 0.031 nan 8.230 nan 0.000 0.433 424 D N 0.120 120.571 120.400 0.086 0.000 2.881 424 D HA -0.006 4.634 4.640 -0.000 0.000 0.240 424 D C 1.623 178.014 176.300 0.151 0.000 1.249 424 D CA -0.091 54.003 54.000 0.157 0.000 0.839 424 D CB 0.191 41.126 40.800 0.225 0.000 1.042 424 D HN 0.240 nan 8.370 nan 0.000 0.475 425 R N -0.650 119.853 120.500 0.006 0.000 2.275 425 R HA 0.077 4.417 4.340 -0.000 0.000 0.199 425 R C 1.170 177.333 176.300 -0.228 0.000 0.989 425 R CA 0.094 56.092 56.100 -0.170 0.000 1.016 425 R CB 0.007 30.221 30.300 -0.144 0.000 0.918 425 R HN -0.046 nan 8.270 nan 0.000 0.473 426 E N 1.926 122.086 120.200 -0.066 0.000 2.049 426 E HA -0.220 4.129 4.350 -0.000 0.000 0.198 426 E C 1.732 178.262 176.600 -0.117 0.000 1.007 426 E CA 1.762 58.128 56.400 -0.056 0.000 0.809 426 E CB -0.491 29.226 29.700 0.029 0.000 0.749 426 E HN 0.618 nan 8.360 nan 0.000 0.450 427 F N -0.197 119.618 119.950 -0.224 0.000 2.307 427 F HA -0.142 4.385 4.527 -0.000 0.000 0.301 427 F C 1.704 177.344 175.800 -0.267 0.000 1.076 427 F CA 0.646 58.477 58.000 -0.281 0.000 1.383 427 F CB -0.201 38.458 39.000 -0.569 0.000 1.055 427 F HN -0.047 nan 8.300 nan 0.000 0.526 428 L N 0.815 121.375 121.223 -1.106 0.000 2.249 428 L HA 0.092 4.432 4.340 -0.000 0.000 0.207 428 L C 2.162 178.833 176.870 -0.332 0.000 1.090 428 L CA 1.139 55.430 54.840 -0.916 0.000 0.802 428 L CB -1.146 40.118 42.059 -1.324 0.000 0.947 428 L HN 0.152 nan 8.230 nan 0.000 0.453 429 K N -0.000 120.237 120.400 -0.270 0.000 2.365 429 K HA 0.120 4.440 4.320 -0.000 0.000 0.199 429 K C 0.963 177.486 176.600 -0.129 0.000 1.045 429 K CA 0.315 56.529 56.287 -0.122 0.000 0.962 429 K CB -0.083 32.361 32.500 -0.094 0.000 0.759 429 K HN 0.232 nan 8.250 nan 0.000 0.469 430 A N 0.923 123.631 122.820 -0.187 0.000 2.565 430 A HA 0.276 4.596 4.320 -0.000 0.000 0.237 430 A C 1.337 178.699 177.584 -0.371 0.000 1.053 430 A CA 0.822 52.734 52.037 -0.209 0.000 0.755 430 A CB -0.602 18.257 19.000 -0.234 0.000 0.980 430 A HN 0.549 nan 8.150 nan 0.000 0.506 431 G N 1.034 109.767 108.800 -0.111 0.000 2.175 431 G HA2 0.098 4.058 3.960 -0.000 0.000 0.265 431 G HA3 0.098 4.058 3.960 -0.000 0.000 0.265 431 G C 1.736 176.635 174.900 -0.003 0.000 0.979 431 G CA 1.134 46.267 45.100 0.055 0.000 0.663 431 G HN 2.863 nan 8.290 nan 0.000 0.533 432 G N -2.212 106.559 108.800 -0.049 0.000 2.179 432 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.257 432 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.257 432 G C 1.317 176.172 174.900 -0.073 0.000 1.010 432 G CA 1.187 46.262 45.100 -0.042 0.000 0.736 432 G HN 1.449 nan 8.290 nan 0.000 0.513 433 V N -1.007 118.845 119.914 -0.104 0.000 2.244 433 V HA 0.141 4.261 4.120 -0.000 0.000 0.244 433 V C 1.389 177.345 176.094 -0.229 0.000 1.042 433 V CA 1.823 64.034 62.300 -0.148 0.000 1.006 433 V CB -0.317 31.438 31.823 -0.113 0.000 0.641 433 V HN 0.335 nan 8.190 nan 0.000 0.446 434 F N 0.311 120.147 119.950 -0.190 0.000 2.436 434 F HA 0.457 4.984 4.527 -0.000 0.000 0.340 434 F C 0.660 176.366 175.800 -0.156 0.000 1.113 434 F CA -0.591 57.299 58.000 -0.183 0.000 1.022 434 F CB 1.456 40.319 39.000 -0.229 0.000 1.128 434 F HN 0.027 nan 8.300 nan 0.000 0.466 435 T N -1.333 113.233 114.554 0.020 0.000 2.927 435 T HA 0.207 4.557 4.350 -0.000 0.000 0.281 435 T C 0.818 175.527 174.700 0.015 0.000 0.998 435 T CA -0.836 61.259 62.100 -0.009 0.000 1.019 435 T CB 1.307 70.144 68.868 -0.052 0.000 1.061 435 T HN 0.524 nan 8.240 nan 0.000 0.518 436 D N 0.632 121.032 120.400 0.000 0.000 2.117 436 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 436 D C 1.918 178.229 176.300 0.020 0.000 0.987 436 D CA 1.345 55.349 54.000 0.006 0.000 0.829 436 D CB 0.117 40.917 40.800 0.001 0.000 0.961 436 D HN 0.729 nan 8.370 nan 0.000 0.460 437 E N 0.900 121.106 120.200 0.010 0.000 2.085 437 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 437 E C 2.164 178.782 176.600 0.030 0.000 0.994 437 E CA 0.975 57.386 56.400 0.017 0.000 0.801 437 E CB -0.070 29.630 29.700 0.001 0.000 0.743 437 E HN 0.182 nan 8.360 nan 0.000 0.453 438 A N 1.594 124.418 122.820 0.006 0.000 1.858 438 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 438 A C 2.242 179.903 177.584 0.129 0.000 1.190 438 A CA 1.252 53.305 52.037 0.027 0.000 0.617 438 A CB -0.730 18.250 19.000 -0.033 0.000 0.827 438 A HN 0.134 nan 8.150 nan 0.000 0.443 439 I N 0.014 120.658 120.570 0.123 0.000 2.163 439 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 439 I C 1.831 178.035 176.117 0.144 0.000 1.085 439 I CA 1.678 63.050 61.300 0.119 0.000 1.347 439 I CB -0.552 37.462 38.000 0.024 0.000 1.044 439 I HN 0.312 nan 8.210 nan 0.000 0.408 440 D N 0.976 121.436 120.400 0.100 0.000 2.178 440 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 440 D C 2.217 178.584 176.300 0.112 0.000 0.980 440 D CA 1.475 55.530 54.000 0.091 0.000 0.842 440 D CB -0.039 40.797 40.800 0.059 0.000 0.948 440 D HN 0.378 nan 8.370 nan 0.000 0.472 441 A N 0.253 123.153 122.820 0.132 0.000 1.897 441 A HA -0.183 4.136 4.320 -0.000 0.000 0.215 441 A C 2.156 179.838 177.584 0.163 0.000 1.181 441 A CA 0.950 53.071 52.037 0.140 0.000 0.620 441 A CB -0.956 18.140 19.000 0.159 0.000 0.821 441 A HN 0.294 nan 8.150 nan 0.000 0.443 442 Y N 0.622 120.979 120.300 0.095 0.000 2.145 442 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 442 Y C 2.021 177.967 175.900 0.078 0.000 1.145 442 Y CA 1.963 60.123 58.100 0.100 0.000 1.148 442 Y CB -0.238 38.291 38.460 0.115 0.000 0.981 442 Y HN 0.261 nan 8.280 nan 0.000 0.507 443 I N 0.105 120.810 120.570 0.226 0.000 2.264 443 I HA -0.354 3.816 4.170 -0.000 0.000 0.248 443 I C 2.621 178.747 176.117 0.016 0.000 1.111 443 I CA 1.250 62.622 61.300 0.121 0.000 1.382 443 I CB -0.711 37.371 38.000 0.136 0.000 1.060 443 I HN 0.378 nan 8.210 nan 0.000 0.418 444 A N 0.724 123.560 122.820 0.027 0.000 1.930 444 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 444 A C 2.310 179.878 177.584 -0.026 0.000 1.175 444 A CA 1.137 53.180 52.037 0.010 0.000 0.627 444 A CB -0.655 18.364 19.000 0.032 0.000 0.815 444 A HN 0.358 nan 8.150 nan 0.000 0.443 445 L N -0.936 120.250 121.223 -0.063 0.000 2.046 445 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 445 L C 2.753 179.547 176.870 -0.127 0.000 1.077 445 L CA 1.084 55.866 54.840 -0.096 0.000 0.747 445 L CB -0.400 41.575 42.059 -0.139 0.000 0.896 445 L HN 0.288 nan 8.230 nan 0.000 0.432 446 R N -0.016 120.366 120.500 -0.196 0.000 2.148 446 R HA -0.038 4.302 4.340 -0.000 0.000 0.223 446 R C 2.150 178.414 176.300 -0.060 0.000 1.088 446 R CA 0.770 56.780 56.100 -0.149 0.000 0.985 446 R CB -0.512 29.670 30.300 -0.197 0.000 0.880 446 R HN 0.411 nan 8.270 nan 0.000 0.451 447 R N 0.520 120.994 120.500 -0.042 0.000 2.148 447 R HA -0.072 4.268 4.340 -0.000 0.000 0.223 447 R C 2.023 178.315 176.300 -0.014 0.000 1.088 447 R CA 0.880 56.970 56.100 -0.017 0.000 0.985 447 R CB -0.066 30.232 30.300 -0.005 0.000 0.880 447 R HN 0.386 nan 8.270 nan 0.000 0.451 448 E N 1.330 121.518 120.200 -0.020 0.000 2.106 448 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 448 E C 1.423 178.015 176.600 -0.014 0.000 0.984 448 E CA 1.065 57.456 56.400 -0.014 0.000 0.806 448 E CB 0.234 29.924 29.700 -0.017 0.000 0.750 448 E HN 0.368 nan 8.360 nan 0.000 0.458 449 E N 0.394 120.581 120.200 -0.021 0.000 2.047 449 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 449 E C 1.837 178.435 176.600 -0.003 0.000 0.987 449 E CA 1.204 57.596 56.400 -0.014 0.000 0.799 449 E CB -0.108 29.580 29.700 -0.020 0.000 0.752 449 E HN 0.230 nan 8.360 nan 0.000 0.449 450 D N 0.924 121.322 120.400 -0.002 0.000 2.149 450 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 450 D C 1.431 177.733 176.300 0.002 0.000 0.990 450 D CA 1.193 55.195 54.000 0.003 0.000 0.839 450 D CB -0.018 40.778 40.800 -0.006 0.000 0.948 450 D HN 0.015 nan 8.370 nan 0.000 0.460 451 D N -0.569 119.831 120.400 -0.000 0.000 2.144 451 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 451 D C 2.177 178.482 176.300 0.008 0.000 0.978 451 D CA 0.510 54.512 54.000 0.003 0.000 0.833 451 D CB -0.040 40.761 40.800 0.002 0.000 0.961 451 D HN 0.181 nan 8.370 nan 0.000 0.470 452 R N 0.500 121.003 120.500 0.005 0.000 2.083 452 R HA -0.073 4.267 4.340 -0.000 0.000 0.237 452 R C 2.377 178.684 176.300 0.012 0.000 1.137 452 R CA 0.596 56.700 56.100 0.007 0.000 0.951 452 R CB -1.018 29.281 30.300 -0.001 0.000 0.851 452 R HN 0.195 nan 8.270 nan 0.000 0.434 453 V N 1.056 120.977 119.914 0.013 0.000 2.453 453 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 453 V C 2.465 178.583 176.094 0.039 0.000 1.048 453 V CA 1.514 63.829 62.300 0.024 0.000 1.049 453 V CB -0.484 31.357 31.823 0.030 0.000 0.672 453 V HN 0.275 nan 8.190 nan 0.000 0.457 454 R N -0.534 119.983 120.500 0.028 0.000 2.115 454 R HA 0.011 4.351 4.340 -0.000 0.000 0.230 454 R C 2.161 178.479 176.300 0.030 0.000 1.111 454 R CA 1.354 57.470 56.100 0.027 0.000 0.976 454 R CB -0.230 30.077 30.300 0.011 0.000 0.870 454 R HN 0.453 nan 8.270 nan 0.000 0.445 455 M N -0.491 119.126 119.600 0.027 0.000 2.514 455 M HA 0.026 4.506 4.480 -0.000 0.000 0.258 455 M C 0.168 176.494 176.300 0.044 0.000 1.119 455 M CA 0.661 55.978 55.300 0.029 0.000 1.111 455 M CB 0.594 33.207 32.600 0.021 0.000 1.390 455 M HN -0.139 nan 8.290 nan 0.000 0.475 456 T N 2.379 116.963 114.554 0.050 0.000 2.743 456 T HA 0.312 4.662 4.350 -0.000 0.000 0.293 456 T C -2.281 172.482 174.700 0.104 0.000 0.945 456 T CA -1.116 61.024 62.100 0.066 0.000 1.030 456 T CB 0.683 69.576 68.868 0.043 0.000 0.912 456 T HN -0.032 nan 8.240 nan 0.000 0.483 457 P HA 0.047 nan 4.420 nan 0.000 0.264 457 P C -0.542 176.929 177.300 0.285 0.000 1.183 457 P CA 0.060 63.297 63.100 0.227 0.000 0.763 457 P CB 0.269 32.169 31.700 0.333 0.000 0.807 458 H N 3.950 123.136 119.070 0.194 0.000 2.473 458 H HA 0.217 4.773 4.556 -0.000 0.000 0.327 458 H C -1.510 173.985 175.328 0.279 0.000 1.105 458 H CA -2.104 54.046 56.048 0.170 0.000 1.280 458 H CB 1.253 31.072 29.762 0.095 0.000 1.450 458 H HN 0.312 nan 8.280 nan 0.000 0.492 459 P HA -0.251 nan 4.420 nan 0.000 0.216 459 P C 1.321 178.880 177.300 0.431 0.000 1.154 459 P CA 1.150 64.467 63.100 0.361 0.000 0.865 459 P CB 0.215 31.997 31.700 0.136 0.000 0.789 460 V N -0.223 119.957 119.914 0.443 0.000 2.594 460 V HA -0.223 3.897 4.120 -0.000 0.000 0.253 460 V C 2.120 178.188 176.094 -0.043 0.000 1.069 460 V CA 1.666 64.001 62.300 0.059 0.000 1.082 460 V CB -1.192 30.497 31.823 -0.223 0.000 0.680 460 V HN 0.237 nan 8.190 nan 0.000 0.469 461 E N -0.464 119.768 120.200 0.054 0.000 2.204 461 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 461 E C 2.016 178.513 176.600 -0.173 0.000 0.989 461 E CA 1.188 57.554 56.400 -0.056 0.000 0.824 461 E CB -0.160 29.570 29.700 0.050 0.000 0.756 461 E HN 0.653 nan 8.360 nan 0.000 0.477 462 F N 1.095 121.078 119.950 0.054 0.000 2.163 462 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 462 F C 2.478 178.288 175.800 0.016 0.000 1.094 462 F CA 1.020 59.072 58.000 0.087 0.000 1.290 462 F CB -0.111 38.916 39.000 0.044 0.000 1.017 462 F HN -0.006 nan 8.300 nan 0.000 0.483 463 E N 0.364 120.626 120.200 0.103 0.000 2.058 463 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 463 E C 2.096 178.625 176.600 -0.120 0.000 0.997 463 E CA 1.240 57.637 56.400 -0.006 0.000 0.801 463 E CB -0.086 29.592 29.700 -0.038 0.000 0.746 463 E HN 0.194 nan 8.360 nan 0.000 0.450 464 L N -0.424 120.597 121.223 -0.337 0.000 2.109 464 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 464 L C 1.308 177.798 176.870 -0.633 0.000 1.086 464 L CA 1.656 56.093 54.840 -0.671 0.000 0.760 464 L CB -0.456 40.765 42.059 -1.397 0.000 0.910 464 L HN 0.307 nan 8.230 nan 0.000 0.437 465 Y N -4.820 115.465 120.300 -0.025 0.000 2.563 465 Y HA 0.062 4.612 4.550 -0.000 0.000 0.250 465 Y C 1.742 177.629 175.900 -0.023 0.000 1.126 465 Y CA -0.488 57.583 58.100 -0.048 0.000 1.231 465 Y CB -0.304 38.091 38.460 -0.108 0.000 1.288 465 Y HN -0.020 nan 8.280 nan 0.000 0.537 466 Y N 1.188 121.504 120.300 0.027 0.000 2.207 466 Y HA -0.217 4.333 4.550 -0.000 0.000 0.287 466 Y C 1.829 177.762 175.900 0.056 0.000 1.156 466 Y CA 1.764 59.898 58.100 0.057 0.000 1.182 466 Y CB 0.034 38.578 38.460 0.139 0.000 0.979 466 Y HN -0.052 nan 8.280 nan 0.000 0.521 467 S N -0.391 115.363 115.700 0.090 0.000 2.660 467 S HA 0.125 4.595 4.470 -0.000 0.000 0.227 467 S C 0.573 175.166 174.600 -0.012 0.000 0.948 467 S CA -0.132 58.078 58.200 0.016 0.000 0.948 467 S CB -0.456 62.800 63.200 0.094 0.000 0.779 467 S HN 0.136 nan 8.310 nan 0.000 0.487 468 V N 0.000 119.906 119.914 -0.013 0.000 2.409 468 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 468 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 468 V CB 0.000 31.833 31.823 0.017 0.000 1.184 468 V HN 0.000 nan 8.190 nan 0.000 0.556