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_D 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 3.503 126.118 122.820 -0.342 0.000 2.123 2 A HA 0.207 4.525 4.320 -0.002 0.000 0.214 2 A C 1.344 178.711 177.584 -0.362 0.000 1.152 2 A CA 1.098 52.692 52.037 -0.739 0.000 0.728 2 A CB -0.332 18.036 19.000 -1.053 0.000 0.814 2 A HN 0.785 nan 8.150 nan 0.000 0.464 3 E N -1.093 119.014 120.200 -0.156 0.000 2.170 3 E HA -0.098 4.251 4.350 -0.002 0.000 0.191 3 E C 1.804 178.410 176.600 0.010 0.000 0.981 3 E CA 0.936 57.305 56.400 -0.051 0.000 0.830 3 E CB -0.438 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 0.567 119.600 119.070 -0.061 0.000 2.387 4 H HA -0.066 4.489 4.556 -0.002 0.000 0.299 4 H C 1.781 177.115 175.328 0.010 0.000 1.090 4 H CA 1.321 57.356 56.048 -0.021 0.000 1.332 4 H CB 0.229 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 -0.251 3.868 4.120 -0.002 0.000 0.245 5 V C 2.905 178.984 176.094 -0.024 0.000 1.045 5 V CA 1.548 63.792 62.300 -0.093 0.000 1.024 5 V CB -0.557 31.325 31.823 0.098 0.000 0.651 5 V HN 0.304 nan 8.190 nan 0.000 0.449 6 L N 0.573 121.804 121.223 0.013 0.000 2.265 6 L HA -0.158 4.181 4.340 -0.002 0.000 0.215 6 L C 2.615 179.489 176.870 0.006 0.000 1.117 6 L CA 1.989 56.853 54.840 0.041 0.000 0.782 6 L CB -0.726 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 -4.491 110.048 114.554 -0.026 0.000 3.009 7 T HA -0.070 4.279 4.350 -0.002 0.000 0.258 7 T C 1.824 176.499 174.700 -0.042 0.000 1.063 7 T CA 0.342 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 0.548 120.097 119.600 -0.085 0.000 2.229 8 M HA 0.154 4.632 4.480 -0.002 0.000 0.264 8 M C 2.115 178.459 176.300 0.074 0.000 1.063 8 M CA 1.190 56.484 55.300 -0.009 0.000 1.114 8 M CB -0.410 32.136 32.600 -0.090 0.000 1.387 8 M HN 0.285 nan 8.290 nan 0.000 0.420 9 L N -0.357 120.885 121.223 0.031 0.000 2.083 9 L HA -0.238 4.101 4.340 -0.002 0.000 0.209 9 L C 1.635 178.523 176.870 0.031 0.000 1.083 9 L CA 1.348 56.212 54.840 0.039 0.000 0.752 9 L CB -0.680 41.395 42.059 0.027 0.000 0.899 9 L HN 0.361 nan 8.230 nan 0.000 0.433 10 N N -0.611 118.095 118.700 0.010 0.000 2.290 10 N HA -0.145 4.593 4.740 -0.002 0.000 0.179 10 N C 1.731 177.225 175.510 -0.026 0.000 1.016 10 N CA 0.489 53.536 53.050 -0.005 0.000 0.871 10 N CB 0.074 38.555 38.487 -0.009 0.000 0.987 10 N HN 0.243 nan 8.380 nan 0.000 0.431 11 E N -0.039 120.125 120.200 -0.061 0.000 2.110 11 E HA -0.158 4.190 4.350 -0.002 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 -0.227 118.838 119.070 -0.008 0.000 2.594 12 H HA 0.152 4.707 4.556 -0.002 0.000 0.279 12 H C -0.311 175.019 175.328 0.004 0.000 1.042 12 H CA 0.289 56.337 56.048 -0.000 0.000 1.177 12 H CB 0.466 30.228 29.762 0.000 0.000 1.524 12 H HN 0.226 nan 8.280 nan 0.000 0.537 13 E N 0.734 120.981 120.200 0.078 0.000 2.228 13 E HA -0.148 4.201 4.350 -0.002 0.000 0.213 13 E C -0.418 176.209 176.600 0.046 0.000 1.282 13 E CA -0.007 56.419 56.400 0.044 0.000 0.707 13 E CB -1.283 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 1.295 121.238 119.914 0.049 0.000 2.585 14 V HA -0.075 4.043 4.120 -0.002 0.000 0.296 14 V C 1.488 177.548 176.094 -0.057 0.000 1.035 14 V CA 0.524 62.842 62.300 0.029 0.000 1.084 14 V CB 1.194 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 3.321 123.663 120.400 -0.096 0.000 2.335 15 K HA 0.306 4.624 4.320 -0.002 0.000 0.195 15 K C -0.192 175.915 176.600 -0.823 0.000 1.058 15 K CA 0.703 56.750 56.287 -0.401 0.000 0.988 15 K CB 0.396 32.688 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 4.922 4.527 -0.002 0.000 0.311 16 F C -0.445 175.348 175.800 -0.012 0.000 1.088 16 F CA -1.248 56.730 58.000 -0.038 0.000 0.949 16 F CB 1.776 40.768 39.000 -0.013 0.000 1.322 16 F HN -0.495 nan 8.300 nan 0.000 0.461 17 V N 1.036 121.050 119.914 0.168 0.000 2.444 17 V HA 0.308 4.427 4.120 -0.002 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 33.544 31.823 -0.024 0.000 0.992 17 V HN 0.667 nan 8.190 nan 0.000 0.426 18 D N 4.483 124.990 120.400 0.178 0.000 2.412 18 D HA 0.425 5.064 4.640 -0.002 0.000 0.224 18 D C -0.654 175.746 176.300 0.167 0.000 1.093 18 D CA -0.348 53.778 54.000 0.210 0.000 0.850 18 D CB 1.026 42.027 40.800 0.336 0.000 1.046 18 D HN 0.162 nan 8.370 nan 0.000 0.507 19 L N 4.434 125.750 121.223 0.155 0.000 2.313 19 L HA 0.388 4.726 4.340 -0.002 0.000 0.282 19 L C 0.624 177.610 176.870 0.195 0.000 1.092 19 L CA 0.257 55.191 54.840 0.156 0.000 0.831 19 L CB 0.457 42.594 42.059 0.129 0.000 1.159 19 L HN 0.369 nan 8.230 nan 0.000 0.442 20 R N 4.158 124.762 120.500 0.175 0.000 2.711 20 R HA 0.806 5.144 4.340 -0.002 0.000 0.284 20 R C -0.970 175.491 176.300 0.268 0.000 0.968 20 R CA -0.628 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 0.525 nan 8.270 nan 0.000 0.465 21 F N -2.464 117.493 119.950 0.012 0.000 2.779 21 F HA 0.569 5.094 4.527 -0.002 0.000 0.316 21 F C -1.262 174.571 175.800 0.055 0.000 1.164 21 F CA -0.960 57.054 58.000 0.023 0.000 0.924 21 F CB 1.738 40.751 39.000 0.022 0.000 1.348 21 F HN 0.190 nan 8.300 nan 0.000 0.467 22 T N 1.206 115.872 114.554 0.185 0.000 2.856 22 T HA 0.435 4.783 4.350 -0.002 0.000 0.283 22 T C -1.077 173.751 174.700 0.213 0.000 1.008 22 T CA -0.508 61.648 62.100 0.093 0.000 0.997 22 T CB 1.494 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 0.726 121.146 120.400 0.032 0.000 2.466 23 D HA 0.248 4.886 4.640 -0.002 0.000 0.262 23 D C 1.221 177.601 176.300 0.133 0.000 1.177 23 D CA -0.523 53.448 54.000 -0.049 0.000 1.035 23 D CB -0.134 40.485 40.800 -0.302 0.000 1.105 23 D HN 0.321 nan 8.370 nan 0.000 0.551 24 T N -0.435 114.203 114.554 0.141 0.000 2.720 24 T HA -0.148 4.201 4.350 -0.002 0.000 0.268 24 T C 1.535 176.380 174.700 0.241 0.000 1.037 24 T CA 1.489 63.763 62.100 0.290 0.000 1.144 24 T CB -0.210 68.853 68.868 0.326 0.000 0.864 24 T HN 0.415 nan 8.240 nan 0.000 0.444 25 K N 0.130 120.591 120.400 0.103 0.000 2.283 25 K HA 0.100 4.418 4.320 -0.002 0.000 0.202 25 K C 1.625 178.291 176.600 0.110 0.000 1.048 25 K CA 0.761 57.099 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 0.477 nan 8.250 nan 0.000 0.458 26 G N 1.549 110.410 108.800 0.102 0.000 2.175 26 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.182 26 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.182 26 G C -0.298 174.628 174.900 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 1.675 122.082 120.400 0.012 0.000 2.258 27 K HA 0.520 4.838 4.320 -0.002 0.000 0.284 27 K C 0.463 177.021 176.600 -0.069 0.000 1.051 27 K CA -0.500 55.774 56.287 -0.022 0.000 0.923 27 K CB 0.618 33.096 32.500 -0.037 0.000 1.046 27 K HN 0.290 nan 8.250 nan 0.000 0.474 28 E N 3.191 123.356 120.200 -0.058 0.000 2.414 28 E HA -0.023 4.326 4.350 -0.002 0.000 0.263 28 E C -0.535 175.938 176.600 -0.211 0.000 1.000 28 E CA 0.086 56.417 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 2.456 121.999 119.800 -0.429 0.000 2.416 29 Q HA 0.385 4.723 4.340 -0.002 0.000 0.279 29 Q C -0.470 175.331 176.000 -0.330 0.000 1.101 29 Q CA -0.868 54.634 55.803 -0.503 0.000 0.830 29 Q CB 2.192 30.277 28.738 -1.089 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 5.291 4.556 -0.002 0.000 0.337 30 H C -1.759 173.583 175.328 0.022 0.000 1.320 30 H CA -0.861 55.146 56.048 -0.069 0.000 1.128 30 H CB 1.053 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 1.134 120.970 119.914 -0.131 0.000 3.012 31 V HA 0.601 4.720 4.120 -0.002 0.000 0.307 31 V C -1.185 174.865 176.094 -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 7.077 121.575 114.554 -0.093 0.000 2.856 32 T HA 0.726 5.075 4.350 -0.002 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 -0.374 120.220 120.570 0.041 0.000 2.730 33 I HA 0.699 4.868 4.170 -0.002 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 2.471 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 0.123 nan 4.420 nan 0.000 0.269 34 P C 0.502 177.481 177.300 -0.536 0.000 1.209 34 P CA 0.079 62.874 63.100 -0.510 0.000 0.776 34 P CB 1.082 32.216 31.700 -0.943 0.000 0.876 35 A N 3.092 125.627 122.820 -0.476 0.000 1.940 35 A HA -0.247 4.072 4.320 -0.002 0.000 0.219 35 A C 1.666 179.108 177.584 -0.236 0.000 1.176 35 A CA 2.173 54.039 52.037 -0.286 0.000 0.631 35 A CB -1.814 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 -1.474 117.500 119.070 -0.159 0.000 2.568 36 H HA 0.060 4.615 4.556 -0.002 0.000 0.281 36 H C 1.324 176.580 175.328 -0.121 0.000 1.028 36 H CA 1.289 57.266 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 0.198 4.536 4.340 -0.002 0.000 0.202 37 Q C -0.072 175.756 176.000 -0.286 0.000 0.915 37 Q CA 0.054 55.775 55.803 -0.137 0.000 0.943 37 Q CB 0.885 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 4.260 4.120 -0.002 0.000 0.266 38 V C 0.034 176.102 176.094 -0.045 0.000 1.045 38 V CA -0.391 61.679 62.300 -0.382 0.000 0.899 38 V CB 0.399 32.034 31.823 -0.314 0.000 1.006 38 V HN 0.369 nan 8.190 nan 0.000 0.470 39 N N 4.377 123.116 118.700 0.065 0.000 3.229 39 N HA 0.644 5.383 4.740 -0.002 0.000 0.315 39 N C 0.770 176.449 175.510 0.283 0.000 1.520 39 N CA -0.242 52.901 53.050 0.155 0.000 0.769 39 N CB 1.148 39.694 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 0.225 0.000 1.877 40 A HA -0.158 4.160 4.320 -0.002 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 4.084 4.350 -0.002 0.000 0.198 41 E C 1.809 178.477 176.600 0.113 0.000 1.007 41 E CA 1.458 57.930 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 4.186 4.527 -0.002 0.000 0.297 42 F C 2.085 177.713 175.800 -0.287 0.000 1.099 42 F CA 1.789 59.663 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 0.197 120.061 119.950 -0.144 0.000 2.259 43 F HA -0.085 4.440 4.527 -0.002 0.000 0.298 43 F C 2.245 177.953 175.800 -0.154 0.000 1.088 43 F CA 1.448 59.312 58.000 -0.226 0.000 1.358 43 F CB -0.368 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 4.248 4.350 -0.002 0.000 0.191 44 E C 1.544 178.135 176.600 -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 4.603 4.350 -0.002 0.000 0.214 45 E C 0.950 177.500 176.600 -0.083 0.000 0.979 45 E CA 0.161 56.534 56.400 -0.044 0.000 1.002 45 E CB 0.659 30.353 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 3.703 3.960 -0.002 0.000 0.254 46 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.254 46 G C -0.607 174.256 174.900 -0.061 0.000 1.315 46 G CA -0.049 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 -0.502 119.889 120.400 -0.015 0.000 2.375 47 K HA 0.588 4.906 4.320 -0.002 0.000 0.249 47 K C 0.179 176.821 176.600 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 2.790 122.444 119.600 0.091 0.000 2.249 48 M HA 0.442 4.920 4.480 -0.002 0.000 0.351 48 M C -0.058 176.380 176.300 0.230 0.000 1.180 48 M CA -0.381 54.994 55.300 0.125 0.000 1.127 48 M CB -0.026 32.607 32.600 0.055 0.000 1.546 48 M HN 0.610 nan 8.290 nan 0.000 0.461 49 F N -0.359 119.560 119.950 -0.053 0.000 2.686 49 F HA 0.502 5.027 4.527 -0.002 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 1.598 121.813 120.400 -0.310 0.000 2.339 50 D HA 0.329 4.967 4.640 -0.002 0.000 0.256 50 D C 1.057 176.988 176.300 -0.615 0.000 1.214 50 D CA 0.706 54.484 54.000 -0.370 0.000 0.877 50 D CB 1.643 42.376 40.800 -0.113 0.000 1.111 50 D HN 0.824 nan 8.370 nan 0.000 0.478 51 G N 2.275 110.718 108.800 -0.595 0.000 2.394 51 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.214 51 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.214 51 G C 1.507 176.377 174.900 -0.049 0.000 1.176 51 G CA 0.777 45.643 45.100 -0.390 0.000 0.786 51 G HN 0.594 nan 8.290 nan 0.000 0.533 52 S N 1.448 117.112 115.700 -0.060 0.000 2.484 52 S HA -0.189 4.280 4.470 -0.002 0.000 0.250 52 S C 2.300 176.921 174.600 0.035 0.000 0.995 52 S CA 1.976 60.184 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 1.069 116.789 115.700 0.033 0.000 2.436 53 S HA 0.242 4.711 4.470 -0.002 0.000 0.228 53 S C 0.793 175.414 174.600 0.036 0.000 1.014 53 S CA -0.123 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 4.541 4.170 -0.002 0.000 0.289 54 I C 1.177 177.198 176.117 -0.161 0.000 1.019 54 I CA -0.567 60.643 61.300 -0.149 0.000 1.351 54 I CB 0.164 37.882 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 4.322 3.960 -0.002 0.000 0.245 55 G HA3 0.364 4.322 3.960 -0.002 0.000 0.245 55 G C 0.915 175.771 174.900 -0.073 0.000 1.294 55 G CA 0.253 45.292 45.100 -0.102 0.000 0.896 55 G HN 1.219 nan 8.290 nan 0.000 0.522 56 G N 0.562 109.410 108.800 0.081 0.000 2.143 56 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.248 56 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.248 56 G C 0.484 175.694 174.900 0.515 0.000 0.991 56 G CA 0.661 45.891 45.100 0.216 0.000 0.689 56 G HN 0.538 nan 8.290 nan 0.000 0.522 57 W N -0.065 121.319 121.300 0.140 0.000 2.127 57 W HA 0.637 5.296 4.660 -0.002 0.000 0.639 57 W C 1.009 177.621 176.519 0.156 0.000 1.437 57 W CA -0.954 56.522 57.345 0.219 0.000 0.964 57 W CB -0.471 29.126 29.460 0.229 0.000 3.456 57 W HN -0.145 nan 8.180 nan 0.000 0.747 58 K N 1.061 121.635 120.400 0.291 0.000 2.414 58 K HA 0.258 4.577 4.320 -0.002 0.000 0.272 58 K C 0.430 177.083 176.600 0.089 0.000 0.993 58 K CA 0.271 56.617 56.287 0.100 0.000 0.964 58 K CB 0.137 32.598 32.500 -0.065 0.000 0.925 58 K HN 0.486 nan 8.250 nan 0.000 0.487 59 G N 1.597 110.432 108.800 0.059 0.000 2.829 59 G HA2 0.134 4.093 3.960 -0.002 0.000 0.173 59 G HA3 0.134 4.093 3.960 -0.002 0.000 0.173 59 G C 1.334 176.244 174.900 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 -0.780 119.798 120.570 0.013 0.000 2.315 60 I HA -0.132 4.036 4.170 -0.002 0.000 0.251 60 I C 1.485 177.597 176.117 -0.008 0.000 1.125 60 I CA 1.881 63.183 61.300 0.003 0.000 1.392 60 I CB -1.358 36.645 38.000 0.005 0.000 1.065 60 I HN 0.264 nan 8.210 nan 0.000 0.424 61 N N 0.668 119.361 118.700 -0.010 0.000 2.463 61 N HA -0.009 4.729 4.740 -0.002 0.000 0.183 61 N C 0.193 175.682 175.510 -0.034 0.000 1.064 61 N CA 0.371 53.409 53.050 -0.019 0.000 0.879 61 N CB 0.274 38.753 38.487 -0.013 0.000 1.148 61 N HN 0.473 nan 8.380 nan 0.000 0.451 62 E N -0.286 119.889 120.200 -0.042 0.000 2.598 62 E HA 0.239 4.587 4.350 -0.002 0.000 0.233 62 E C 0.521 177.056 176.600 -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 4.269 4.470 -0.002 0.000 0.223 63 S C 0.636 175.099 174.600 -0.228 0.000 1.039 63 S CA 0.980 59.094 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 5.253 4.640 -0.002 0.000 0.247 64 D C -0.402 175.739 176.300 -0.265 0.000 1.128 64 D CA 0.474 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 1.315 120.716 119.600 -0.332 0.000 2.716 65 M HA 0.490 4.969 4.480 -0.002 0.000 0.278 65 M C -1.671 174.615 176.300 -0.023 0.000 1.281 65 M CA -0.815 54.328 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 0.486 4.605 4.120 -0.002 0.000 0.299 66 V C -0.816 175.288 176.094 0.017 0.000 1.035 66 V CA -0.746 61.586 62.300 0.053 0.000 0.889 66 V CB 1.516 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 5.090 126.275 121.223 -0.063 0.000 2.259 67 L HA 0.484 4.822 4.340 -0.002 0.000 0.288 67 L C -0.256 176.498 176.870 -0.194 0.000 1.051 67 L CA -0.326 54.372 54.840 -0.237 0.000 0.824 67 L CB 1.220 43.075 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 4.882 4.480 -0.002 0.000 0.347 68 M C -2.383 173.801 176.300 -0.193 0.000 1.123 68 M CA -2.601 52.584 55.300 -0.192 0.000 1.035 68 M CB 0.805 33.331 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 -1.002 176.278 177.300 -0.033 0.000 1.205 69 P CA 0.165 63.130 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 2.868 123.296 120.400 0.046 0.000 2.473 70 D HA 0.258 4.897 4.640 -0.002 0.000 0.226 70 D C 1.234 177.620 176.300 0.145 0.000 1.089 70 D CA -0.716 53.333 54.000 0.082 0.000 0.883 70 D CB 0.764 41.597 40.800 0.054 0.000 1.029 70 D HN 0.255 nan 8.370 nan 0.000 0.517 71 A N 2.894 125.833 122.820 0.198 0.000 2.131 71 A HA -0.181 4.137 4.320 -0.002 0.000 0.220 71 A C 2.055 179.723 177.584 0.140 0.000 1.158 71 A CA 1.804 53.961 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 -0.544 115.216 115.700 0.099 0.000 2.453 72 S HA -0.112 4.356 4.470 -0.002 0.000 0.231 72 S C 1.690 176.348 174.600 0.096 0.000 1.005 72 S CA 1.533 59.782 58.200 0.082 0.000 0.949 72 S CB -1.048 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 -0.490 114.125 114.554 0.103 0.000 3.129 73 T HA 0.502 4.850 4.350 -0.002 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 -0.477 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 1.256 124.150 122.820 0.124 0.000 2.561 74 A HA 0.517 4.835 4.320 -0.002 0.000 0.251 74 A C 0.072 177.697 177.584 0.068 0.000 1.062 74 A CA -0.190 51.911 52.037 0.105 0.000 0.761 74 A CB -0.245 18.824 19.000 0.116 0.000 0.986 74 A HN 0.773 nan 8.150 nan 0.000 0.510 75 V N 5.195 125.121 119.914 0.019 0.000 2.969 75 V HA 0.376 4.495 4.120 -0.002 0.000 0.304 75 V C -0.736 175.308 176.094 -0.083 0.000 1.192 75 V CA -1.022 61.261 62.300 -0.028 0.000 0.962 75 V CB 1.795 33.603 31.823 -0.025 0.000 1.045 75 V HN 0.772 nan 8.190 nan 0.000 0.428 76 I N 4.266 124.745 120.570 -0.153 0.000 2.588 76 I HA 0.202 4.371 4.170 -0.002 0.000 0.283 76 I C 0.519 176.515 176.117 -0.202 0.000 1.119 76 I CA 0.434 61.613 61.300 -0.202 0.000 1.419 76 I CB 0.778 38.573 38.000 -0.340 0.000 1.394 76 I HN 0.714 nan 8.210 nan 0.000 0.562 77 D N 8.854 129.131 120.400 -0.205 0.000 2.312 77 D HA 0.157 4.796 4.640 -0.002 0.000 0.252 77 D C -1.706 174.381 176.300 -0.355 0.000 1.150 77 D CA -1.340 52.458 54.000 -0.337 0.000 0.870 77 D CB 1.988 42.452 40.800 -0.560 0.000 1.153 77 D HN 0.285 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 0.236 62.976 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 4.807 4.527 -0.002 0.000 0.278 79 F C 1.478 177.380 175.800 0.169 0.000 1.051 79 F CA -0.817 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 -0.293 nan 8.300 nan 0.000 0.654 80 F N 0.835 120.918 119.950 0.221 0.000 2.628 80 F HA 0.130 4.655 4.527 -0.002 0.000 0.362 80 F C 1.635 177.495 175.800 0.100 0.000 1.148 80 F CA -0.344 57.739 58.000 0.137 0.000 1.352 80 F CB 0.544 39.607 39.000 0.104 0.000 1.081 80 F HN 0.025 nan 8.300 nan 0.000 0.605 81 A N 1.960 124.939 122.820 0.264 0.000 1.930 81 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 81 A C 0.519 178.198 177.584 0.159 0.000 1.175 81 A CA 0.942 53.079 52.037 0.167 0.000 0.627 81 A CB -0.286 18.779 19.000 0.109 0.000 0.815 81 A HN 0.680 nan 8.150 nan 0.000 0.443 82 D N 0.017 120.529 120.400 0.188 0.000 2.168 82 D HA 0.278 4.917 4.640 -0.002 0.000 0.246 82 D C -0.610 175.846 176.300 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 42.434 40.800 0.319 0.000 1.169 82 D HN 0.052 nan 8.370 nan 0.000 0.453 83 S N 1.131 116.950 115.700 0.198 0.000 2.629 83 S HA 0.118 4.587 4.470 -0.002 0.000 0.302 83 S C 0.014 174.740 174.600 0.210 0.000 1.244 83 S CA 0.207 58.504 58.200 0.162 0.000 1.098 83 S CB -0.328 62.940 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 4.911 4.350 -0.002 0.000 0.299 84 T C -1.133 173.642 174.700 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 70.318 68.868 0.431 0.000 1.070 84 T HN 0.431 nan 8.240 nan 0.000 0.465 85 L N 4.937 126.224 121.223 0.107 0.000 2.282 85 L HA 0.685 5.024 4.340 -0.002 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 0.829 42.915 42.059 0.044 0.000 1.209 85 L HN 0.722 nan 8.230 nan 0.000 0.423 86 I N 6.154 126.741 120.570 0.028 0.000 2.365 86 I HA 0.352 4.520 4.170 -0.002 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 0.991 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 4.502 4.170 -0.002 0.000 0.286 87 I C -0.065 176.114 176.117 0.104 0.000 1.063 87 I CA -0.640 60.733 61.300 0.121 0.000 1.062 87 I CB 1.847 39.957 38.000 0.184 0.000 1.223 87 I HN 0.561 nan 8.210 nan 0.000 0.435 88 R N 4.338 124.891 120.500 0.087 0.000 2.594 88 R HA 0.520 4.859 4.340 -0.002 0.000 0.272 88 R C -1.152 175.190 176.300 0.071 0.000 1.074 88 R CA 0.239 56.390 56.100 0.085 0.000 1.105 88 R CB 0.726 31.074 30.300 0.080 0.000 1.008 88 R HN 0.697 nan 8.270 nan 0.000 0.472 89 C N 1.962 121.303 119.300 0.068 0.000 2.889 89 C HA 0.518 4.977 4.460 -0.002 0.000 0.307 89 C C -0.989 173.990 174.990 -0.018 0.000 1.251 89 C CA -0.926 58.091 59.018 -0.001 0.000 1.593 89 C CB 2.066 29.774 27.740 -0.053 0.000 2.104 89 C HN 0.777 nan 8.230 nan 0.000 0.476 90 D N 0.813 121.174 120.400 -0.064 0.000 2.326 90 D HA 0.492 5.130 4.640 -0.002 0.000 0.248 90 D C -0.714 175.521 176.300 -0.108 0.000 1.001 90 D CA -0.187 53.770 54.000 -0.073 0.000 0.961 90 D CB 1.392 42.151 40.800 -0.068 0.000 1.183 90 D HN 0.216 nan 8.370 nan 0.000 0.502 91 I N 2.092 122.604 120.570 -0.098 0.000 2.330 91 I HA 0.295 4.464 4.170 -0.002 0.000 0.289 91 I C 0.120 176.191 176.117 -0.078 0.000 1.001 91 I CA -0.344 60.892 61.300 -0.108 0.000 1.193 91 I CB 0.454 38.376 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 4.832 4.340 -0.002 0.000 0.271 92 L C 0.299 177.110 176.870 -0.099 0.000 1.013 92 L CA -1.045 53.754 54.840 -0.070 0.000 0.816 92 L CB 1.678 43.699 42.059 -0.063 0.000 1.287 92 L HN 0.406 nan 8.230 nan 0.000 0.435 93 E N 2.598 122.750 120.200 -0.081 0.000 2.360 93 E HA 0.215 4.563 4.350 -0.002 0.000 0.269 93 E C -2.405 174.144 176.600 -0.085 0.000 1.022 93 E CA -1.493 54.845 56.400 -0.104 0.000 0.887 93 E CB 0.827 30.495 29.700 -0.053 0.000 0.990 93 E HN 0.145 nan 8.360 nan 0.000 0.426 94 P HA 0.129 nan 4.420 nan 0.000 0.269 94 P C 0.610 177.879 177.300 -0.051 0.000 1.209 94 P CA 0.754 63.812 63.100 -0.069 0.000 0.776 94 P CB 1.006 32.660 31.700 -0.077 0.000 0.876 95 G N 1.879 110.655 108.800 -0.039 0.000 4.754 95 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.222 95 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.222 95 G C 1.492 176.375 174.900 -0.027 0.000 1.377 95 G CA 0.952 46.035 45.100 -0.029 0.000 0.942 95 G HN 0.655 nan 8.290 nan 0.000 0.671 96 T N 0.442 114.979 114.554 -0.029 0.000 2.833 96 T HA 0.097 4.446 4.350 -0.002 0.000 0.269 96 T C 1.570 176.254 174.700 -0.026 0.000 1.054 96 T CA 1.966 64.051 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 4.176 4.340 -0.002 0.000 0.418 97 L C 1.307 178.157 176.870 -0.033 0.000 1.216 97 L CA 0.898 55.716 54.840 -0.036 0.000 0.915 97 L CB -1.712 40.328 42.059 -0.031 0.000 1.834 97 L HN 0.380 nan 8.230 nan 0.000 0.943 98 Q N 0.797 120.579 119.800 -0.032 0.000 2.036 98 Q HA 0.436 4.774 4.340 -0.002 0.000 0.195 98 Q C 1.112 177.092 176.000 -0.033 0.000 0.971 98 Q CA 1.598 57.385 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 -0.203 108.578 108.800 -0.031 0.000 2.897 99 G HA2 -0.097 3.861 3.960 -0.002 0.000 0.392 99 G HA3 -0.097 3.861 3.960 -0.002 0.000 0.392 99 G C -1.436 173.452 174.900 -0.020 0.000 1.263 99 G CA -0.509 44.567 45.100 -0.039 0.000 1.185 99 G HN 0.174 nan 8.290 nan 0.000 0.573 100 Y N 2.758 122.938 120.300 -0.200 0.000 2.810 100 Y HA 0.117 4.666 4.550 -0.002 0.000 0.332 100 Y C 1.430 177.179 175.900 -0.251 0.000 1.243 100 Y CA 0.442 58.388 58.100 -0.257 0.000 1.537 100 Y CB 0.692 38.919 38.460 -0.387 0.000 1.265 100 Y HN 0.604 nan 8.280 nan 0.000 0.572 101 D N 4.251 124.367 120.400 -0.473 0.000 2.149 101 D HA -0.183 4.455 4.640 -0.002 0.000 0.198 101 D C 1.690 177.582 176.300 -0.679 0.000 0.990 101 D CA 1.662 55.367 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 4.395 4.340 -0.002 0.000 0.208 102 R C -0.034 175.909 176.300 -0.594 0.000 0.914 102 R CA -0.109 55.440 56.100 -0.919 0.000 1.060 102 R CB 0.281 30.006 30.300 -0.957 0.000 1.015 102 R HN -0.015 nan 8.270 nan 0.000 0.498 103 D N 0.625 120.677 120.400 -0.580 0.000 2.338 103 D HA 0.055 4.694 4.640 -0.002 0.000 0.255 103 D C -1.790 174.417 176.300 -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 1.245 178.366 177.300 -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 4.359 4.340 -0.002 0.000 0.224 105 R C 2.161 178.317 176.300 -0.241 0.000 1.101 105 R CA 1.206 56.961 56.100 -0.575 0.000 0.979 105 R CB -0.357 29.610 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 4.377 4.470 -0.002 0.000 0.225 106 S C 1.831 176.330 174.600 -0.168 0.000 1.030 106 S CA 1.136 59.247 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 1.544 121.970 120.570 -0.240 0.000 2.226 107 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 107 I C 2.646 178.631 176.117 -0.219 0.000 1.100 107 I CA 1.179 62.276 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 4.143 4.320 -0.002 0.000 0.216 108 A C 2.319 179.927 177.584 0.040 0.000 1.176 108 A CA 1.344 53.400 52.037 0.030 0.000 0.628 108 A CB -0.328 18.789 19.000 0.195 0.000 0.816 108 A HN 0.290 nan 8.150 nan 0.000 0.444 109 K N -0.496 119.908 120.400 0.006 0.000 2.057 109 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 109 K C 2.283 178.898 176.600 0.024 0.000 1.050 109 K CA 1.322 57.623 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 0.285 120.774 120.500 -0.017 0.000 2.105 110 R HA -0.140 4.199 4.340 -0.002 0.000 0.239 110 R C 2.303 178.635 176.300 0.055 0.000 1.135 110 R CA 1.402 57.500 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 0.194 nan 8.270 nan 0.000 0.442 111 A N 0.978 123.825 122.820 0.046 0.000 1.969 111 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 111 A C 1.839 179.537 177.584 0.190 0.000 1.169 111 A CA 1.101 53.210 52.037 0.119 0.000 0.635 111 A CB -0.179 18.892 19.000 0.117 0.000 0.810 111 A HN 0.279 nan 8.150 nan 0.000 0.445 112 E N -0.208 120.081 120.200 0.148 0.000 2.152 112 E HA -0.143 4.205 4.350 -0.002 0.000 0.192 112 E C 1.165 177.848 176.600 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 0.394 120.869 120.400 0.125 0.000 2.078 113 D HA -0.183 4.456 4.640 -0.002 0.000 0.193 113 D C 1.736 178.120 176.300 0.140 0.000 0.990 113 D CA 0.961 55.026 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 1.497 121.827 120.300 0.050 0.000 2.298 114 Y HA -0.194 4.354 4.550 -0.002 0.000 0.287 114 Y C 2.114 178.058 175.900 0.074 0.000 1.164 114 Y CA 1.077 59.211 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 0.147 121.487 121.223 0.195 0.000 2.005 115 L HA -0.231 4.108 4.340 -0.002 0.000 0.207 115 L C 2.421 179.302 176.870 0.020 0.000 1.072 115 L CA 1.907 56.823 54.840 0.126 0.000 0.744 115 L CB -0.514 41.655 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 4.170 4.340 -0.002 0.000 0.238 116 R C 2.295 178.578 176.300 -0.029 0.000 1.136 116 R CA 1.405 57.514 56.100 0.015 0.000 0.959 116 R CB -0.416 29.903 30.300 0.031 0.000 0.856 116 R HN 0.509 nan 8.270 nan 0.000 0.437 117 A N 0.819 123.602 122.820 -0.061 0.000 1.865 117 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 117 A C 2.249 179.740 177.584 -0.155 0.000 1.191 117 A CA 2.240 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 0.530 nan 8.150 nan 0.000 0.444 118 T N -3.432 110.956 114.554 -0.277 0.000 3.025 118 T HA 0.246 4.594 4.350 -0.002 0.000 0.270 118 T C 1.614 176.255 174.700 -0.099 0.000 1.126 118 T CA 1.320 63.277 62.100 -0.239 0.000 1.105 118 T CB -0.677 68.010 68.868 -0.302 0.000 0.884 118 T HN 1.857 nan 8.240 nan 0.000 0.522 119 G N 1.266 110.026 108.800 -0.067 0.000 2.168 119 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.263 119 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.263 119 G C 0.837 175.742 174.900 0.008 0.000 0.977 119 G CA 0.428 45.517 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 4.352 4.170 -0.002 0.000 0.251 120 I C 1.568 177.732 176.117 0.079 0.000 1.133 120 I CA 1.605 62.942 61.300 0.062 0.000 1.413 120 I CB -0.419 37.641 38.000 0.099 0.000 1.073 120 I HN 0.722 nan 8.210 nan 0.000 0.424 121 A N 0.663 123.523 122.820 0.067 0.000 2.566 121 A HA 0.377 4.696 4.320 -0.002 0.000 0.290 121 A C -0.733 176.880 177.584 0.049 0.000 1.071 121 A CA -0.239 51.835 52.037 0.061 0.000 0.658 121 A CB 0.649 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 -0.997 119.427 120.400 0.039 0.000 2.417 122 D HA 0.271 4.910 4.640 -0.002 0.000 0.207 122 D C 0.434 176.763 176.300 0.048 0.000 1.075 122 D CA 1.106 55.130 54.000 0.039 0.000 0.851 122 D CB 0.431 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 4.944 4.350 -0.002 0.000 0.321 123 T C -0.772 173.951 174.700 0.039 0.000 1.229 123 T CA -0.967 61.165 62.100 0.055 0.000 1.044 123 T CB 1.877 70.773 68.868 0.047 0.000 1.184 123 T HN -0.045 nan 8.240 nan 0.000 0.477 124 V N 2.014 121.978 119.914 0.084 0.000 2.483 124 V HA 0.704 4.823 4.120 -0.002 0.000 0.295 124 V C -0.799 175.344 176.094 0.081 0.000 1.035 124 V CA -1.008 61.337 62.300 0.075 0.000 0.896 124 V CB 1.233 33.206 31.823 0.250 0.000 0.986 124 V HN 0.782 nan 8.190 nan 0.000 0.447 125 L N 4.581 125.745 121.223 -0.098 0.000 2.305 125 L HA 0.622 4.960 4.340 -0.002 0.000 0.284 125 L C -0.750 176.002 176.870 -0.196 0.000 1.013 125 L CA -0.263 54.530 54.840 -0.078 0.000 0.819 125 L CB 1.012 42.906 42.059 -0.275 0.000 1.227 125 L HN 0.518 nan 8.230 nan 0.000 0.417 126 F N 1.199 121.089 119.950 -0.099 0.000 2.467 126 F HA 0.674 5.200 4.527 -0.002 0.000 0.336 126 F C 0.779 176.526 175.800 -0.088 0.000 1.123 126 F CA -0.599 57.265 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 5.101 113.924 108.800 0.039 0.000 3.749 127 G HA2 0.413 4.372 3.960 -0.002 0.000 0.339 127 G HA3 0.413 4.372 3.960 -0.002 0.000 0.339 127 G C -3.141 171.786 174.900 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 0.306 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 -0.239 62.928 63.100 0.112 0.000 0.810 128 P CB 2.124 33.959 31.700 0.223 0.000 1.008 129 E N 2.650 122.888 120.200 0.063 0.000 2.916 129 E HA 0.257 4.606 4.350 -0.002 0.000 0.217 129 E C -2.172 174.423 176.600 -0.009 0.000 1.100 129 E CA -1.970 54.438 56.400 0.014 0.000 0.891 129 E CB 0.748 30.473 29.700 0.041 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 -0.410 177.014 177.300 0.206 0.000 1.230 130 P CA 0.014 63.148 63.100 0.057 0.000 0.776 130 P CB 1.355 33.014 31.700 -0.068 0.000 0.888 131 E N 2.065 122.367 120.200 0.170 0.000 2.232 131 E HA 0.658 5.007 4.350 -0.002 0.000 0.264 131 E C -0.468 176.167 176.600 0.059 0.000 0.973 131 E CA -0.565 55.834 56.400 -0.002 0.000 0.849 131 E CB 1.049 30.665 29.700 -0.141 0.000 1.198 131 E HN 0.478 nan 8.360 nan 0.000 0.407 132 F N -1.398 118.340 119.950 -0.353 0.000 2.779 132 F HA 0.616 5.142 4.527 -0.002 0.000 0.316 132 F C -1.669 173.728 175.800 -0.671 0.000 1.164 132 F CA -1.269 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 1.573 121.337 119.950 -0.310 0.000 2.522 133 F HA 0.717 5.243 4.527 -0.002 0.000 0.324 133 F C -0.684 174.788 175.800 -0.547 0.000 1.077 133 F CA -0.873 56.813 58.000 -0.523 0.000 0.944 133 F CB 2.158 40.688 39.000 -0.783 0.000 1.175 133 F HN 0.336 nan 8.300 nan 0.000 0.468 134 L N 4.238 125.280 121.223 -0.302 0.000 2.316 134 L HA 0.499 4.838 4.340 -0.002 0.000 0.280 134 L C -0.984 175.849 176.870 -0.062 0.000 1.006 134 L CA -0.292 54.443 54.840 -0.176 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 1.026 121.069 119.950 0.156 0.000 2.613 135 F HA 0.396 4.922 4.527 -0.002 0.000 0.342 135 F C 0.819 176.694 175.800 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 0.390 nan 8.300 nan 0.000 0.495 136 D N -0.717 119.898 120.400 0.358 0.000 2.431 136 D HA 0.055 4.694 4.640 -0.002 0.000 0.227 136 D C -0.657 175.753 176.300 0.184 0.000 1.030 136 D CA 1.009 55.142 54.000 0.221 0.000 0.897 136 D CB 0.397 41.310 40.800 0.188 0.000 1.058 136 D HN 0.394 nan 8.370 nan 0.000 0.500 137 D N -0.331 120.178 120.400 0.182 0.000 2.964 137 D HA 0.409 5.047 4.640 -0.002 0.000 0.234 137 D C -1.735 174.619 176.300 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 2.680 123.308 120.570 0.096 0.000 2.512 138 I HA 0.528 4.697 4.170 -0.002 0.000 0.287 138 I C -1.611 174.532 176.117 0.043 0.000 1.069 138 I CA -0.271 61.091 61.300 0.103 0.000 1.056 138 I CB 1.276 39.420 38.000 0.240 0.000 1.229 138 I HN 0.424 nan 8.210 nan 0.000 0.429 139 R N 6.883 127.403 120.500 0.032 0.000 2.628 139 R HA 0.823 5.162 4.340 -0.002 0.000 0.288 139 R C -1.666 174.612 176.300 -0.038 0.000 0.980 139 R CA -0.613 55.446 56.100 -0.068 0.000 0.891 139 R CB 2.067 32.389 30.300 0.035 0.000 1.188 139 R HN 0.597 nan 8.270 nan 0.000 0.450 140 F N -1.279 118.555 119.950 -0.193 0.000 2.741 140 F HA 0.850 5.375 4.527 -0.002 0.000 0.311 140 F C -0.713 174.790 175.800 -0.494 0.000 1.149 140 F CA -1.020 56.668 58.000 -0.520 0.000 0.930 140 F CB 1.381 40.209 39.000 -0.287 0.000 1.312 140 F HN 0.647 nan 8.300 nan 0.000 0.450 141 G N -0.229 108.394 108.800 -0.294 0.000 2.466 141 G HA2 0.820 4.779 3.960 -0.002 0.000 0.291 141 G HA3 0.820 4.779 3.960 -0.002 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 1.895 nan 8.290 nan 0.000 0.505 142 A N -0.303 122.547 122.820 0.050 0.000 2.512 142 A HA 0.950 5.269 4.320 -0.002 0.000 0.294 142 A C -0.201 177.411 177.584 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 20.169 19.000 0.023 0.000 1.293 142 A HN 2.363 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 5.088 4.470 -0.002 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 0.461 63.679 63.200 0.031 0.000 1.199 143 S HN 1.435 nan 8.310 nan 0.000 0.514 144 I N 1.502 122.090 120.570 0.031 0.000 2.264 144 I HA -0.155 4.013 4.170 -0.002 0.000 0.248 144 I C 2.022 178.161 176.117 0.036 0.000 1.111 144 I CA 2.068 63.390 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 0.832 nan 8.210 nan 0.000 0.418 145 S N -0.403 115.309 115.700 0.020 0.000 2.631 145 S HA 0.455 4.923 4.470 -0.002 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 63.233 63.200 -0.008 0.000 0.776 145 S HN 0.704 nan 8.310 nan 0.000 0.517 146 G N 0.148 108.939 108.800 -0.015 0.000 2.351 146 G HA2 0.430 4.389 3.960 -0.002 0.000 0.279 146 G HA3 0.430 4.389 3.960 -0.002 0.000 0.279 146 G C -1.187 173.716 174.900 0.004 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 -0.749 114.958 115.700 0.012 0.000 2.595 147 S HA 0.837 5.306 4.470 -0.002 0.000 0.270 147 S C -1.104 173.564 174.600 0.114 0.000 1.145 147 S CA 0.115 58.351 58.200 0.061 0.000 0.825 147 S CB 2.039 65.240 63.200 0.001 0.000 1.107 147 S HN 2.550 nan 8.310 nan 0.000 0.461 148 H N -1.353 117.700 119.070 -0.028 0.000 2.950 148 H HA 0.793 5.348 4.556 -0.002 0.000 0.307 148 H C -2.172 173.166 175.328 0.017 0.000 1.403 148 H CA -0.730 55.297 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 0.748 4.866 4.120 -0.002 0.000 0.303 149 V C -1.418 174.687 176.094 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 7.461 130.302 122.820 0.035 0.000 2.335 150 A HA 0.900 5.218 4.320 -0.002 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 20.153 19.000 0.002 0.000 1.188 150 A HN 0.856 nan 8.150 nan 0.000 0.460 151 I N 1.573 121.993 120.570 -0.251 0.000 2.460 151 I HA 0.520 4.689 4.170 -0.002 0.000 0.298 151 I C -0.785 175.220 176.117 -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 3.422 123.778 120.400 -0.073 0.000 2.927 152 D HA 0.458 5.096 4.640 -0.002 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 2.269 43.189 40.800 0.200 0.000 1.677 152 D HN 0.518 nan 8.370 nan 0.000 0.511 153 D N 1.865 122.441 120.400 0.293 0.000 2.655 153 D HA 0.247 4.885 4.640 -0.002 0.000 0.229 153 D C 0.468 176.822 176.300 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 0.313 nan 8.370 nan 0.000 0.444 154 I N 1.493 122.128 120.570 0.109 0.000 2.567 154 I HA -0.113 4.056 4.170 -0.002 0.000 0.257 154 I C 1.120 177.213 176.117 -0.041 0.000 1.184 154 I CA 1.271 62.605 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 0.475 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 4.416 4.350 -0.002 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 -0.019 29.710 29.700 0.048 0.000 0.832 155 E HN 0.531 nan 8.360 nan 0.000 0.500 156 G N 1.005 109.493 108.800 -0.521 0.000 2.225 156 G HA2 0.052 4.010 3.960 -0.002 0.000 0.245 156 G HA3 0.052 4.010 3.960 -0.002 0.000 0.245 156 G C 0.972 175.287 174.900 -0.976 0.000 1.249 156 G CA 0.396 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 2.965 125.445 122.820 -0.567 0.000 1.978 157 A HA -0.131 4.188 4.320 -0.002 0.000 0.220 157 A C 1.981 179.502 177.584 -0.104 0.000 1.170 157 A CA 1.890 53.806 52.037 -0.201 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 0.021 121.353 121.300 0.053 0.000 2.421 158 W HA -0.041 4.618 4.660 -0.002 0.000 0.270 158 W C 0.866 177.413 176.519 0.047 0.000 1.233 158 W CA 0.787 58.156 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 1.042 119.646 118.700 -0.160 0.000 2.449 159 N HA -0.081 4.657 4.740 -0.002 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 38.219 38.487 0.001 0.000 0.980 159 N HN 0.440 nan 8.380 nan 0.000 0.458 160 S N -0.432 115.286 115.700 0.031 0.000 2.442 160 S HA -0.110 4.359 4.470 -0.002 0.000 0.236 160 S C 1.791 176.425 174.600 0.057 0.000 1.007 160 S CA 1.214 59.432 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 0.322 nan 8.310 nan 0.000 0.504 161 S N -0.248 115.497 115.700 0.076 0.000 2.540 161 S HA 0.209 4.678 4.470 -0.002 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 -0.396 62.840 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 4.550 4.350 -0.002 0.000 0.301 162 T C -0.093 174.581 174.700 -0.043 0.000 1.012 162 T CA 0.017 62.099 62.100 -0.030 0.000 1.135 162 T CB 0.545 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 2.820 123.152 120.400 -0.113 0.000 2.234 163 K HA 0.308 4.627 4.320 -0.002 0.000 0.282 163 K C -0.952 175.550 176.600 -0.163 0.000 1.039 163 K CA -0.226 56.031 56.287 -0.050 0.000 0.928 163 K CB 0.738 33.216 32.500 -0.036 0.000 1.039 163 K HN 0.561 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 4.600 4.550 -0.002 0.000 0.341 164 Y C 1.553 177.455 175.900 0.003 0.000 1.038 164 Y CA -0.631 57.472 58.100 0.006 0.000 1.089 164 Y CB 1.451 39.913 38.460 0.003 0.000 1.241 164 Y HN 0.603 nan 8.280 nan 0.000 0.468 165 E N 1.960 122.257 120.200 0.162 0.000 2.048 165 E HA -0.179 4.169 4.350 -0.002 0.000 0.202 165 E C 1.595 178.245 176.600 0.083 0.000 1.021 165 E CA 1.768 58.222 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 -0.499 108.356 108.800 0.091 0.000 3.448 166 G HA2 0.387 4.345 3.960 -0.002 0.000 0.261 166 G HA3 0.387 4.345 3.960 -0.002 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 0.021 108.870 108.800 0.082 0.000 2.719 167 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.686 167 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.686 167 G C -0.647 174.282 174.900 0.048 0.000 1.201 167 G CA -0.655 44.484 45.100 0.066 0.000 0.768 167 G HN 0.444 nan 8.290 nan 0.000 0.629 168 N N 0.835 119.579 118.700 0.072 0.000 2.411 168 N HA 0.238 4.977 4.740 -0.002 0.000 0.259 168 N C 1.175 176.629 175.510 -0.094 0.000 1.103 168 N CA -0.487 52.565 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 2.222 122.515 120.400 -0.178 0.000 2.444 169 K HA 0.097 4.416 4.320 -0.002 0.000 0.193 169 K C 0.691 177.162 176.600 -0.216 0.000 1.024 169 K CA -0.046 56.153 56.287 -0.148 0.000 1.077 169 K CB -0.610 31.822 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 3.715 3.960 -0.002 0.000 0.245 170 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.245 170 G C -0.564 174.122 174.900 -0.357 0.000 0.738 170 G CA 0.564 45.529 45.100 -0.225 0.000 1.089 170 G HN 0.399 nan 8.290 nan 0.000 0.355 171 H N 1.490 120.524 119.070 -0.060 0.000 2.675 171 H HA 0.339 4.894 4.556 -0.002 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 2.131 122.647 120.500 0.026 0.000 2.803 172 R HA 0.383 4.721 4.340 -0.002 0.000 0.276 172 R C -2.545 173.737 176.300 -0.030 0.000 0.978 172 R CA -1.883 54.203 56.100 -0.025 0.000 0.939 172 R CB 1.915 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 -0.111 62.950 63.100 -0.065 0.000 0.768 173 P CB 1.100 32.726 31.700 -0.124 0.000 0.856 174 G N 2.468 111.262 108.800 -0.010 0.000 2.653 174 G HA2 0.254 4.212 3.960 -0.002 0.000 0.265 174 G HA3 0.254 4.212 3.960 -0.002 0.000 0.265 174 G C -0.264 174.657 174.900 0.035 0.000 1.237 174 G CA -0.635 44.471 45.100 0.011 0.000 0.946 174 G HN 0.375 nan 8.290 nan 0.000 0.522 175 V N 0.898 120.845 119.914 0.056 0.000 2.599 175 V HA 0.073 4.191 4.120 -0.002 0.000 0.300 175 V C 1.033 177.160 176.094 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 32.493 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 4.123 4.320 -0.002 0.000 0.294 176 K C 1.041 177.659 176.600 0.029 0.000 1.185 176 K CA 0.848 57.163 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 4.288 3.960 -0.002 0.000 0.290 177 G HA3 0.330 4.288 3.960 -0.002 0.000 0.290 177 G C 0.898 175.790 174.900 -0.013 0.000 1.077 177 G CA 0.223 45.329 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 3.949 3.960 -0.002 0.000 0.211 178 G HA3 -0.009 3.949 3.960 -0.002 0.000 0.211 178 G C 0.225 175.104 174.900 -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 0.925 121.104 120.300 -0.201 0.000 2.576 179 Y HA 0.278 4.827 4.550 -0.002 0.000 0.348 179 Y C 0.487 176.123 175.900 -0.442 0.000 1.212 179 Y CA -0.248 57.542 58.100 -0.517 0.000 1.683 179 Y CB -1.240 36.860 38.460 -0.601 0.000 1.484 179 Y HN 0.315 nan 8.280 nan 0.000 0.477 180 F N 0.200 120.107 119.950 -0.072 0.000 2.439 180 F HA -0.246 4.279 4.527 -0.002 0.000 0.353 180 F C -1.611 174.149 175.800 -0.066 0.000 0.600 180 F CA -0.844 57.105 58.000 -0.084 0.000 1.636 180 F CB -1.755 37.195 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 63.470 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 2.872 122.786 119.914 -0.001 0.000 3.237 182 V HA 0.255 4.374 4.120 -0.002 0.000 0.305 182 V C -2.180 173.895 176.094 -0.032 0.000 1.096 182 V CA -1.783 60.508 62.300 -0.014 0.000 1.130 182 V CB -0.830 30.978 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 -0.783 62.302 63.100 -0.025 0.000 0.783 183 P CB -0.112 31.585 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 0.526 63.609 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 0.855 120.746 119.914 -0.039 0.000 2.332 185 V HA -0.168 3.950 4.120 -0.002 0.000 0.248 185 V C 1.229 177.293 176.094 -0.050 0.000 1.055 185 V CA 1.912 64.197 62.300 -0.025 0.000 1.038 185 V CB -1.174 30.619 31.823 -0.050 0.000 0.651 185 V HN 0.221 nan 8.190 nan 0.000 0.450 186 D N -0.118 120.253 120.400 -0.048 0.000 2.339 186 D HA 0.112 4.751 4.640 -0.002 0.000 0.241 186 D C 1.063 177.392 176.300 0.049 0.000 1.183 186 D CA 0.578 54.572 54.000 -0.010 0.000 0.859 186 D CB 1.292 42.106 40.800 0.023 0.000 1.067 186 D HN 0.282 nan 8.370 nan 0.000 0.484 187 S N 2.283 118.030 115.700 0.078 0.000 2.575 187 S HA 0.200 4.668 4.470 -0.002 0.000 0.215 187 S C 1.143 175.780 174.600 0.062 0.000 0.966 187 S CA 0.028 58.265 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 4.784 4.320 -0.002 0.000 0.290 188 A C 1.617 179.170 177.584 -0.051 0.000 1.267 188 A CA -0.121 51.912 52.037 -0.007 0.000 0.950 188 A CB -0.083 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 0.945 120.751 119.800 0.009 0.000 1.993 189 Q HA -0.184 4.154 4.340 -0.002 0.000 0.202 189 Q C 1.066 177.045 176.000 -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 0.103 120.511 120.400 0.013 0.000 2.123 190 D HA -0.174 4.465 4.640 -0.002 0.000 0.196 190 D C 1.897 178.157 176.300 -0.066 0.000 0.992 190 D CA 1.268 55.294 54.000 0.044 0.000 0.833 190 D CB -0.249 40.643 40.800 0.153 0.000 0.954 190 D HN 0.402 nan 8.370 nan 0.000 0.455 191 I N 0.439 120.879 120.570 -0.217 0.000 2.286 191 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 191 I C 2.311 178.150 176.117 -0.465 0.000 1.104 191 I CA 0.826 61.760 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 4.207 4.340 -0.002 0.000 0.235 192 R C 2.364 178.328 176.300 -0.561 0.000 1.127 192 R CA 1.741 57.497 56.100 -0.574 0.000 0.968 192 R CB -0.271 29.482 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 -0.402 0.000 2.387 193 S HA -0.085 4.383 4.470 -0.002 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 63.212 63.200 0.060 0.000 0.814 193 S HN 0.256 nan 8.310 nan 0.000 0.477 194 E N 1.413 121.554 120.200 -0.098 0.000 2.077 194 E HA -0.084 4.264 4.350 -0.002 0.000 0.193 194 E C 1.969 178.522 176.600 -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 0.532 nan 8.360 nan 0.000 0.452 195 M N -0.397 119.099 119.600 -0.173 0.000 2.108 195 M HA -0.219 4.259 4.480 -0.002 0.000 0.261 195 M C 2.629 178.857 176.300 -0.121 0.000 1.066 195 M CA 1.185 56.379 55.300 -0.178 0.000 1.107 195 M CB -0.395 32.043 32.600 -0.270 0.000 1.356 195 M HN 0.181 nan 8.290 nan 0.000 0.406 196 C N 0.398 119.648 119.300 -0.084 0.000 2.436 196 C HA -0.116 4.342 4.460 -0.002 0.000 0.277 196 C C 2.683 177.667 174.990 -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 4.173 4.340 -0.002 0.000 0.210 197 L C 2.545 179.402 176.870 -0.021 0.000 1.073 197 L CA 1.396 56.234 54.840 -0.003 0.000 0.748 197 L CB -0.906 41.157 42.059 0.007 0.000 0.891 197 L HN 0.234 nan 8.230 nan 0.000 0.431 198 V N -0.643 119.251 119.914 -0.033 0.000 2.427 198 V HA -0.291 3.827 4.120 -0.002 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 4.263 4.480 -0.002 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 -0.407 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 4.144 4.350 -0.002 0.000 0.191 200 E C 1.934 178.525 176.600 -0.014 0.000 0.982 200 E CA 0.896 57.293 56.400 -0.006 0.000 0.809 200 E CB -0.114 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 -0.200 119.583 119.800 -0.028 0.000 2.291 201 Q HA -0.043 4.296 4.340 -0.002 0.000 0.206 201 Q C 1.479 177.451 176.000 -0.045 0.000 0.976 201 Q CA 0.874 56.653 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 0.194 4.673 4.480 -0.002 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 0.685 109.484 108.800 -0.002 0.000 2.176 203 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.232 203 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.232 203 G C -0.183 174.719 174.900 0.003 0.000 0.986 203 G CA -0.424 44.678 45.100 0.004 0.000 0.643 203 G HN 0.303 nan 8.290 nan 0.000 0.522 204 L N 0.548 121.778 121.223 0.011 0.000 2.439 204 L HA 0.701 5.039 4.340 -0.002 0.000 0.259 204 L C 0.647 177.518 176.870 0.002 0.000 1.129 204 L CA -0.664 54.186 54.840 0.018 0.000 0.803 204 L CB 1.735 43.830 42.059 0.059 0.000 1.161 204 L HN 0.026 nan 8.230 nan 0.000 0.462 205 V N 1.952 121.859 119.914 -0.012 0.000 2.407 205 V HA 0.417 4.535 4.120 -0.002 0.000 0.291 205 V C -0.312 175.783 176.094 0.001 0.000 1.018 205 V CA -0.830 61.456 62.300 -0.022 0.000 0.842 205 V CB 1.675 33.459 31.823 -0.065 0.000 0.996 205 V HN 0.396 nan 8.190 nan 0.000 0.426 206 V N 4.458 124.384 119.914 0.019 0.000 2.509 206 V HA 0.322 4.441 4.120 -0.002 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 2.800 123.026 120.200 0.043 0.000 2.290 207 E HA 0.503 4.851 4.350 -0.002 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 1.019 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 4.819 4.320 -0.002 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 -0.493 118.612 119.070 0.059 0.000 2.974 209 H HA 0.883 5.437 4.556 -0.002 0.000 0.366 209 H C -0.963 174.378 175.328 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 -0.954 118.220 119.070 0.173 0.000 3.003 210 H HA 0.349 4.904 4.556 -0.002 0.000 0.327 210 H C -1.433 173.929 175.328 0.056 0.000 1.353 210 H CA -1.083 55.023 56.048 0.097 0.000 1.142 210 H CB 0.597 30.348 29.762 -0.018 0.000 1.864 210 H HN 0.890 nan 8.280 nan 0.000 0.529 211 H N 0.412 119.550 119.070 0.113 0.000 2.707 211 H HA 0.228 4.783 4.556 -0.002 0.000 0.359 211 H C 0.060 175.371 175.328 -0.028 0.000 1.113 211 H CA 0.029 56.059 56.048 -0.029 0.000 1.422 211 H CB 0.827 30.608 29.762 0.032 0.000 1.443 211 H HN 0.568 nan 8.280 nan 0.000 0.591 212 E N 2.221 122.363 120.200 -0.097 0.000 2.961 212 E HA 0.067 4.415 4.350 -0.002 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 1.230 30.845 29.700 -0.143 0.000 1.338 212 E HN 0.490 nan 8.360 nan 0.000 0.596 213 V N 0.756 120.863 119.914 0.322 0.000 2.307 213 V HA -0.118 4.000 4.120 -0.002 0.000 0.245 213 V C 1.100 177.303 176.094 0.182 0.000 1.045 213 V CA 1.605 64.055 62.300 0.250 0.000 1.024 213 V CB -0.634 31.244 31.823 0.091 0.000 0.651 213 V HN 0.606 nan 8.190 nan 0.000 0.449 214 A N 0.082 123.006 122.820 0.172 0.000 2.425 214 A HA 0.351 4.670 4.320 -0.002 0.000 0.242 214 A C 0.693 178.461 177.584 0.306 0.000 1.077 214 A CA 0.628 52.821 52.037 0.260 0.000 0.781 214 A CB 0.110 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 4.759 4.350 -0.002 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 0.110 69.036 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 4.446 4.320 -0.002 0.000 0.280 216 A C 1.410 179.280 177.584 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 3.816 3.960 -0.002 0.000 0.238 217 G HA3 -0.142 3.816 3.960 -0.002 0.000 0.238 217 G C -0.139 174.596 174.900 -0.276 0.000 1.039 217 G CA 0.981 46.121 45.100 0.066 0.000 0.759 217 G HN 1.767 nan 8.290 nan 0.000 0.501 218 Q N -0.281 119.257 119.800 -0.437 0.000 2.304 218 Q HA 0.547 4.886 4.340 -0.002 0.000 0.260 218 Q C 0.295 175.666 176.000 -1.047 0.000 0.965 218 Q CA 0.004 55.173 55.803 -1.057 0.000 0.898 218 Q CB 0.349 28.458 28.738 -1.050 0.000 1.196 218 Q HN 0.579 nan 8.270 nan 0.000 0.402 219 N N 1.967 119.946 118.700 -1.202 0.000 2.647 219 N HA 0.430 5.168 4.740 -0.002 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 39.770 38.487 -1.095 0.000 1.513 219 N HN 0.535 nan 8.380 nan 0.000 0.505 220 E N 0.423 120.089 120.200 -0.891 0.000 2.335 220 E HA 0.461 4.810 4.350 -0.002 0.000 0.280 220 E C -1.955 174.509 176.600 -0.227 0.000 0.918 220 E CA -0.598 55.479 56.400 -0.538 0.000 0.765 220 E CB 1.681 31.078 29.700 -0.505 0.000 1.218 220 E HN 0.245 nan 8.360 nan 0.000 0.425 221 V N 2.752 122.773 119.914 0.177 0.000 2.378 221 V HA 0.618 4.737 4.120 -0.002 0.000 0.288 221 V C -0.131 176.154 176.094 0.318 0.000 1.016 221 V CA -0.571 61.870 62.300 0.234 0.000 0.840 221 V CB 1.163 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 5.084 4.320 -0.002 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 0.481 19.565 19.000 0.140 0.000 1.125 222 A HN 0.903 nan 8.150 nan 0.000 0.517 223 T N 0.308 114.935 114.554 0.120 0.000 2.912 223 T HA 0.598 4.947 4.350 -0.002 0.000 0.288 223 T C 0.095 174.808 174.700 0.023 0.000 1.030 223 T CA -0.886 61.265 62.100 0.085 0.000 1.020 223 T CB 1.154 70.096 68.868 0.123 0.000 1.056 223 T HN 0.736 nan 8.240 nan 0.000 0.480 224 R N 1.132 121.614 120.500 -0.031 0.000 2.643 224 R HA 0.311 4.650 4.340 -0.002 0.000 0.270 224 R C 0.216 176.408 176.300 -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 -0.245 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 4.832 4.527 -0.002 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 -1.969 116.833 118.700 0.170 0.000 3.261 226 N HA 0.172 4.910 4.740 -0.002 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 -0.677 113.982 114.554 0.174 0.000 2.926 227 T HA 0.133 4.482 4.350 -0.002 0.000 0.307 227 T C 1.918 176.725 174.700 0.178 0.000 1.059 227 T CA -0.042 62.163 62.100 0.176 0.000 1.122 227 T CB 0.429 69.374 68.868 0.130 0.000 0.972 227 T HN 0.620 nan 8.240 nan 0.000 0.545 228 M N 2.041 121.769 119.600 0.214 0.000 2.471 228 M HA -0.252 4.227 4.480 -0.002 0.000 0.260 228 M C 2.172 178.539 176.300 0.112 0.000 1.065 228 M CA 2.778 58.151 55.300 0.122 0.000 1.075 228 M CB -1.174 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 -0.035 114.601 114.554 0.137 0.000 2.759 229 T HA -0.195 4.154 4.350 -0.002 0.000 0.269 229 T C 1.729 176.528 174.700 0.164 0.000 1.042 229 T CA 1.808 64.014 62.100 0.177 0.000 1.140 229 T CB -0.305 68.667 68.868 0.174 0.000 0.864 229 T HN 0.423 nan 8.240 nan 0.000 0.455 230 K N 0.513 120.989 120.400 0.127 0.000 2.211 230 K HA -0.074 4.244 4.320 -0.002 0.000 0.203 230 K C 2.281 178.935 176.600 0.090 0.000 1.050 230 K CA 0.941 57.290 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 -0.015 nan 8.250 nan 0.000 0.451 231 K N 0.580 121.045 120.400 0.109 0.000 2.103 231 K HA 0.031 4.349 4.320 -0.002 0.000 0.204 231 K C 1.641 178.308 176.600 0.110 0.000 1.052 231 K CA 1.322 57.685 56.287 0.126 0.000 0.945 231 K CB -0.279 32.322 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 4.158 4.320 -0.002 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 -0.453 0.000 0.628 232 A CB -0.639 17.708 19.000 -1.088 0.000 0.814 232 A HN 0.359 nan 8.150 nan 0.000 0.444 233 D N -0.058 120.307 120.400 -0.058 0.000 2.097 233 D HA -0.138 4.501 4.640 -0.002 0.000 0.195 233 D C 1.919 178.236 176.300 0.028 0.000 0.989 233 D CA 1.490 55.540 54.000 0.083 0.000 0.827 233 D CB -0.463 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 4.195 4.350 -0.002 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 1.430 121.975 120.570 -0.042 0.000 2.179 235 I HA -0.251 3.918 4.170 -0.002 0.000 0.242 235 I C 2.381 178.451 176.117 -0.079 0.000 1.088 235 I CA 1.354 62.583 61.300 -0.119 0.000 1.357 235 I CB -1.014 36.847 38.000 -0.231 0.000 1.051 235 I HN 0.144 nan 8.210 nan 0.000 0.409 236 Q N 0.221 119.975 119.800 -0.077 0.000 2.096 236 Q HA -0.147 4.191 4.340 -0.002 0.000 0.204 236 Q C 2.377 178.408 176.000 0.052 0.000 0.982 236 Q CA 1.523 57.312 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 -0.413 120.202 120.570 0.074 0.000 2.252 237 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 237 I C 2.282 178.505 176.117 0.176 0.000 1.102 237 I CA 0.974 62.348 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 2.240 122.534 120.300 -0.010 0.000 2.097 238 Y HA -0.318 4.230 4.550 -0.002 0.000 0.282 238 Y C 2.495 178.337 175.900 -0.098 0.000 1.152 238 Y CA 1.789 59.865 58.100 -0.041 0.000 1.136 238 Y CB -0.227 38.199 38.460 -0.058 0.000 0.975 238 Y HN -0.031 nan 8.280 nan 0.000 0.498 239 K N -1.223 119.231 120.400 0.090 0.000 2.057 239 K HA -0.259 4.059 4.320 -0.002 0.000 0.207 239 K C 2.029 178.606 176.600 -0.039 0.000 1.049 239 K CA 1.784 57.950 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 1.703 121.991 120.300 -0.021 0.000 2.145 240 Y HA -0.262 4.286 4.550 -0.002 0.000 0.286 240 Y C 2.028 177.944 175.900 0.027 0.000 1.145 240 Y CA 1.158 59.283 58.100 0.042 0.000 1.148 240 Y CB -0.344 38.140 38.460 0.040 0.000 0.981 240 Y HN -0.244 nan 8.280 nan 0.000 0.507 241 V N -1.032 118.894 119.914 0.019 0.000 2.295 241 V HA -0.304 3.815 4.120 -0.002 0.000 0.246 241 V C 2.394 178.345 176.094 -0.239 0.000 1.049 241 V CA 1.709 63.995 62.300 -0.024 0.000 1.024 241 V CB -0.932 30.885 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 -0.345 3.773 4.120 -0.002 0.000 0.247 242 V C 2.261 178.112 176.094 -0.405 0.000 1.051 242 V CA 2.556 64.524 62.300 -0.552 0.000 1.018 242 V CB -0.885 30.451 31.823 -0.813 0.000 0.641 242 V HN 0.651 nan 8.190 nan 0.000 0.445 243 H N -0.139 118.783 119.070 -0.247 0.000 2.319 243 H HA -0.161 4.393 4.556 -0.002 0.000 0.299 243 H C 2.281 177.410 175.328 -0.332 0.000 1.092 243 H CA 2.013 57.930 56.048 -0.219 0.000 1.302 243 H CB 0.001 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 -0.513 117.915 118.700 -0.453 0.000 2.300 244 N HA -0.083 4.655 4.740 -0.002 0.000 0.179 244 N C 1.714 176.850 175.510 -0.622 0.000 1.016 244 N CA 0.597 53.174 53.050 -0.789 0.000 0.876 244 N CB 0.215 37.670 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 3.980 4.120 -0.002 0.000 0.248 245 V C 2.266 178.308 176.094 -0.088 0.000 1.051 245 V CA 1.727 63.934 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 -0.202 122.523 122.820 -0.157 0.000 1.883 246 A HA -0.330 3.988 4.320 -0.002 0.000 0.217 246 A C 2.108 179.727 177.584 0.059 0.000 1.186 246 A CA 2.471 54.467 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 -0.337 118.691 119.070 -0.070 0.000 2.319 247 H HA -0.069 4.486 4.556 -0.002 0.000 0.299 247 H C 2.190 177.517 175.328 -0.002 0.000 1.092 247 H CA 2.112 58.131 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 -0.953 119.574 120.500 0.046 0.000 2.189 248 R HA -0.093 4.246 4.340 -0.002 0.000 0.223 248 R C 1.266 177.602 176.300 0.061 0.000 1.092 248 R CA 1.164 57.288 56.100 0.041 0.000 0.989 248 R CB -0.104 30.273 30.300 0.128 0.000 0.876 248 R HN 0.381 nan 8.270 nan 0.000 0.457 249 F N -0.398 119.501 119.950 -0.085 0.000 2.732 249 F HA 0.181 4.707 4.527 -0.002 0.000 0.303 249 F C 1.360 177.123 175.800 -0.061 0.000 1.110 249 F CA 0.259 58.225 58.000 -0.058 0.000 1.355 249 F CB 0.944 39.920 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 3.711 3.960 -0.002 0.000 0.242 250 G HA3 -0.248 3.711 3.960 -0.002 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 5.126 4.320 -0.002 0.000 0.239 251 K C -0.589 176.076 176.600 0.108 0.000 1.083 251 K CA -0.256 56.094 56.287 0.105 0.000 0.913 251 K CB 1.817 34.374 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 4.913 4.350 -0.002 0.000 0.311 252 T C -1.720 173.040 174.700 0.099 0.000 1.042 252 T CA -0.550 61.638 62.100 0.146 0.000 1.028 252 T CB 1.110 70.095 68.868 0.195 0.000 1.068 252 T HN 0.623 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 0.859 5.177 4.320 -0.002 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 1.672 20.543 19.000 -0.216 0.000 1.170 253 A HN 0.865 nan 8.150 nan 0.000 0.490 254 T N 0.295 114.798 114.554 -0.085 0.000 2.912 254 T HA 0.569 4.918 4.350 -0.002 0.000 0.299 254 T C -0.877 173.775 174.700 -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 69.356 68.868 0.162 0.000 1.070 254 T HN 0.368 nan 8.240 nan 0.000 0.465 255 F N 2.579 122.647 119.950 0.196 0.000 2.641 255 F HA 0.448 4.974 4.527 -0.002 0.000 0.302 255 F C 1.221 177.127 175.800 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 39.136 39.000 0.116 0.000 1.035 255 F HN 0.305 nan 8.300 nan 0.000 0.551 256 M N 2.622 122.395 119.600 0.289 0.000 2.250 256 M HA -0.011 4.468 4.480 -0.002 0.000 0.337 256 M C -1.023 175.417 176.300 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 33.121 32.600 0.169 0.000 1.639 256 M HN -0.151 nan 8.290 nan 0.000 0.447 257 P HA -0.068 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 1.466 64.677 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 0.450 120.948 120.400 0.163 0.000 2.752 258 K HA 0.270 4.589 4.320 -0.002 0.000 0.199 258 K C -2.158 174.503 176.600 0.101 0.000 1.069 258 K CA -1.977 54.401 56.287 0.151 0.000 1.033 258 K CB 0.927 33.515 32.500 0.146 0.000 1.229 258 K HN -0.142 nan 8.250 nan 0.000 0.572 259 P HA -0.004 nan 4.420 nan 0.000 0.227 259 P C -0.295 176.989 177.300 -0.027 0.000 1.161 259 P CA 0.587 63.682 63.100 -0.009 0.000 0.788 259 P CB 0.430 32.103 31.700 -0.046 0.000 0.822 260 M N -0.553 119.037 119.600 -0.016 0.000 2.326 260 M HA 0.334 4.813 4.480 -0.002 0.000 0.306 260 M C -0.771 175.590 176.300 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 35.248 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 5.093 4.527 -0.002 0.000 0.352 261 F C 0.951 176.789 175.800 0.063 0.000 1.100 261 F CA 1.366 59.397 58.000 0.052 0.000 1.191 261 F CB 0.812 39.838 39.000 0.045 0.000 1.128 261 F HN 0.849 nan 8.300 nan 0.000 0.533 262 G N 3.285 111.515 108.800 -0.950 0.000 2.201 262 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.212 262 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.212 262 G C -0.528 174.246 174.900 -0.211 0.000 0.994 262 G CA 0.064 44.803 45.100 -0.601 0.000 0.644 262 G HN 0.796 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 4.944 4.640 -0.002 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 -0.504 118.280 118.700 0.140 0.000 2.237 264 N HA 0.106 4.844 4.740 -0.002 0.000 0.245 264 N C 0.166 175.830 175.510 0.257 0.000 1.239 264 N CA 0.796 53.943 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 4.333 3.960 -0.002 0.000 0.302 265 G HA3 0.374 4.333 3.960 -0.002 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 -1.154 114.678 115.700 0.222 0.000 2.449 266 S HA 0.700 5.169 4.470 -0.002 0.000 0.310 266 S C 0.351 175.021 174.600 0.117 0.000 1.096 266 S CA -0.341 57.931 58.200 0.119 0.000 1.095 266 S CB 1.462 64.744 63.200 0.137 0.000 1.007 266 S HN 0.947 nan 8.310 nan 0.000 0.474 267 G N 1.249 110.085 108.800 0.060 0.000 2.597 267 G HA2 0.690 4.648 3.960 -0.002 0.000 0.317 267 G HA3 0.690 4.648 3.960 -0.002 0.000 0.317 267 G C -0.965 173.956 174.900 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 4.763 4.480 -0.002 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 -0.013 32.660 32.600 0.121 0.000 1.616 268 M HN 0.727 nan 8.290 nan 0.000 0.354 269 H N 0.784 119.916 119.070 0.103 0.000 2.972 269 H HA 0.073 4.628 4.556 -0.002 0.000 0.343 269 H C -0.500 174.905 175.328 0.128 0.000 1.054 269 H CA -0.142 55.962 56.048 0.094 0.000 1.412 269 H CB 0.675 30.529 29.762 0.152 0.000 1.385 269 H HN 0.567 nan 8.280 nan 0.000 0.600 270 C N 4.311 123.723 119.300 0.186 0.000 2.316 270 C HA 0.183 4.641 4.460 -0.002 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 -0.390 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 5.060 4.556 -0.002 0.000 0.322 271 H C -0.238 174.844 175.328 -0.410 0.000 1.082 271 H CA 0.168 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 4.805 4.480 -0.002 0.000 0.290 272 M C -0.800 175.063 176.300 -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 34.837 32.600 -0.791 0.000 1.738 272 M HN 0.663 nan 8.290 nan 0.000 0.461 273 S N 1.087 116.200 115.700 -0.979 0.000 2.578 273 S HA 0.753 5.221 4.470 -0.002 0.000 0.272 273 S C -1.750 172.142 174.600 -1.181 0.000 1.145 273 S CA -1.082 56.210 58.200 -1.513 0.000 0.835 273 S CB 1.139 63.788 63.200 -0.919 0.000 1.104 273 S HN 0.687 nan 8.310 nan 0.000 0.458 274 L N 1.067 121.520 121.223 -1.283 0.000 2.313 274 L HA 0.995 5.333 4.340 -0.002 0.000 0.268 274 L C 0.083 176.797 176.870 -0.259 0.000 1.010 274 L CA -0.853 53.698 54.840 -0.481 0.000 0.814 274 L CB 1.932 43.896 42.059 -0.158 0.000 1.304 274 L HN 1.131 nan 8.230 nan 0.000 0.441 275 A N 1.759 124.511 122.820 -0.114 0.000 2.594 275 A HA 0.773 5.092 4.320 -0.002 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 -0.060 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 1.316 121.717 120.400 0.002 0.000 2.513 276 K HA 0.422 4.741 4.320 -0.002 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 0.796 33.310 32.500 0.023 0.000 1.241 276 K HN 0.721 nan 8.250 nan 0.000 0.431 277 N N 2.998 121.705 118.700 0.011 0.000 2.699 277 N HA -0.249 4.490 4.740 -0.002 0.000 0.256 277 N C 0.511 176.026 175.510 0.007 0.000 0.993 277 N CA 1.480 54.536 53.050 0.010 0.000 0.759 277 N CB -1.181 37.312 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 3.581 3.960 -0.002 0.000 0.267 278 G HA3 -0.377 3.581 3.960 -0.002 0.000 0.267 278 G C 0.321 175.218 174.900 -0.006 0.000 0.975 278 G CA 1.291 46.392 45.100 0.003 0.000 0.644 278 G HN 1.125 nan 8.290 nan 0.000 0.537 279 T N -1.774 112.777 114.554 -0.006 0.000 2.867 279 T HA 0.580 4.928 4.350 -0.002 0.000 0.282 279 T C -0.059 174.629 174.700 -0.020 0.000 1.000 279 T CA -0.416 61.678 62.100 -0.009 0.000 1.042 279 T CB 1.984 70.852 68.868 0.000 0.000 0.973 279 T HN 0.189 nan 8.240 nan 0.000 0.465 280 N N 2.498 121.181 118.700 -0.028 0.000 2.448 280 N HA 0.075 4.814 4.740 -0.002 0.000 0.250 280 N C 0.625 176.146 175.510 0.019 0.000 1.136 280 N CA -0.730 52.294 53.050 -0.044 0.000 0.953 280 N CB -0.035 38.413 38.487 -0.065 0.000 1.251 280 N HN 0.525 nan 8.380 nan 0.000 0.502 281 L N 3.191 124.443 121.223 0.048 0.000 2.651 281 L HA -0.041 4.298 4.340 -0.002 0.000 0.236 281 L C 1.107 178.155 176.870 0.296 0.000 1.173 281 L CA 0.900 55.826 54.840 0.143 0.000 0.843 281 L CB -0.683 41.470 42.059 0.158 0.000 0.964 281 L HN 0.499 nan 8.230 nan 0.000 0.454 282 F N -1.836 118.048 119.950 -0.111 0.000 2.731 282 F HA 0.207 4.733 4.527 -0.002 0.000 0.298 282 F C 1.584 177.322 175.800 -0.105 0.000 1.106 282 F CA -0.712 57.210 58.000 -0.131 0.000 1.329 282 F CB -0.426 38.462 39.000 -0.186 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 5.230 4.470 -0.002 0.000 0.275 283 S C 0.188 174.783 174.600 -0.009 0.000 1.281 283 S CA 0.171 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 4.397 3.960 -0.002 0.000 0.310 284 G HA3 0.439 4.397 3.960 -0.002 0.000 0.310 284 G C -0.944 173.939 174.900 -0.028 0.000 1.266 284 G CA -0.152 44.930 45.100 -0.030 0.000 0.825 284 G HN 0.656 nan 8.290 nan 0.000 0.483 285 D N -0.622 119.763 120.400 -0.025 0.000 2.367 285 D HA 0.169 4.808 4.640 -0.002 0.000 0.207 285 D C 0.974 177.267 176.300 -0.010 0.000 1.034 285 D CA 0.268 54.257 54.000 -0.019 0.000 0.861 285 D CB 0.420 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 0.256 120.651 120.400 -0.008 0.000 2.332 286 K HA 0.054 4.373 4.320 -0.002 0.000 0.246 286 K C 0.038 176.679 176.600 0.068 0.000 1.066 286 K CA -0.650 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 0.780 121.079 120.300 -0.001 0.000 3.032 287 Y HA -0.129 4.420 4.550 -0.002 0.000 0.344 287 Y C 0.942 176.847 175.900 0.010 0.000 1.273 287 Y CA 1.272 59.387 58.100 0.025 0.000 1.588 287 Y CB -0.142 38.374 38.460 0.095 0.000 1.209 287 Y HN 0.734 nan 8.280 nan 0.000 0.597 288 A N 3.787 126.260 122.820 -0.578 0.000 2.765 288 A HA -0.181 4.137 4.320 -0.002 0.000 0.286 288 A C 1.647 179.138 177.584 -0.154 0.000 1.457 288 A CA 1.638 53.417 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 -3.238 105.503 108.800 -0.097 0.000 2.141 289 G HA2 -0.142 3.816 3.960 -0.002 0.000 0.231 289 G HA3 -0.142 3.816 3.960 -0.002 0.000 0.231 289 G C 0.015 174.894 174.900 -0.035 0.000 0.984 289 G CA 0.257 45.324 45.100 -0.055 0.000 0.660 289 G HN 1.293 nan 8.290 nan 0.000 0.525 290 L N 1.420 122.626 121.223 -0.029 0.000 2.421 290 L HA 0.639 4.977 4.340 -0.002 0.000 0.263 290 L C 1.400 178.213 176.870 -0.096 0.000 1.122 290 L CA -0.166 54.636 54.840 -0.064 0.000 0.804 290 L CB 1.445 43.457 42.059 -0.078 0.000 1.150 290 L HN 0.417 nan 8.230 nan 0.000 0.457 291 S N -0.628 114.978 115.700 -0.156 0.000 2.652 291 S HA 0.138 4.607 4.470 -0.002 0.000 0.270 291 S C 0.704 175.151 174.600 -0.255 0.000 1.243 291 S CA -0.456 57.649 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 4.170 4.350 -0.002 0.000 0.196 292 E C 1.831 178.088 176.600 -0.570 0.000 1.008 292 E CA 0.702 56.859 56.400 -0.405 0.000 0.852 292 E CB -0.246 29.247 29.700 -0.344 0.000 0.783 292 E HN 0.794 nan 8.360 nan 0.000 0.505 293 Q N 0.796 120.392 119.800 -0.340 0.000 2.079 293 Q HA -0.151 4.188 4.340 -0.002 0.000 0.200 293 Q C 2.219 177.961 176.000 -0.430 0.000 0.974 293 Q CA 1.575 57.245 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 0.749 123.083 122.820 -0.811 0.000 1.908 294 A HA -0.190 4.128 4.320 -0.002 0.000 0.218 294 A C 2.030 179.239 177.584 -0.625 0.000 1.181 294 A CA 1.405 52.689 52.037 -1.255 0.000 0.627 294 A CB -0.800 17.503 19.000 -1.163 0.000 0.818 294 A HN 0.452 nan 8.150 nan 0.000 0.445 295 L N -2.051 118.845 121.223 -0.545 0.000 2.083 295 L HA -0.202 4.136 4.340 -0.002 0.000 0.209 295 L C 2.575 179.243 176.870 -0.337 0.000 1.083 295 L CA 1.236 55.759 54.840 -0.527 0.000 0.752 295 L CB -0.695 41.022 42.059 -0.570 0.000 0.899 295 L HN 0.405 nan 8.230 nan 0.000 0.433 296 Y N -1.334 118.848 120.300 -0.196 0.000 2.242 296 Y HA -0.261 4.288 4.550 -0.002 0.000 0.291 296 Y C 2.532 178.389 175.900 -0.072 0.000 1.137 296 Y CA 0.659 58.693 58.100 -0.110 0.000 1.181 296 Y CB -1.083 37.352 38.460 -0.042 0.000 0.989 296 Y HN 0.086 nan 8.280 nan 0.000 0.527 297 Y N 0.238 120.513 120.300 -0.041 0.000 2.097 297 Y HA -0.273 4.275 4.550 -0.002 0.000 0.282 297 Y C 2.368 178.234 175.900 -0.056 0.000 1.152 297 Y CA 1.771 59.861 58.100 -0.018 0.000 1.136 297 Y CB -0.539 37.895 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 0.065 0.000 2.208 298 I HA -0.340 3.829 4.170 -0.002 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 -1.133 36.674 38.000 -0.322 0.000 1.051 298 I HN 0.411 nan 8.210 nan 0.000 0.413 299 G N 0.547 109.279 108.800 -0.113 0.000 2.422 299 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.218 299 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.218 299 G C 1.690 176.515 174.900 -0.125 0.000 1.146 299 G CA 0.866 45.907 45.100 -0.098 0.000 0.769 299 G HN 0.505 nan 8.290 nan 0.000 0.547 300 G N 0.469 109.198 108.800 -0.120 0.000 2.421 300 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.216 300 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.216 300 G C 1.791 176.585 174.900 -0.178 0.000 1.171 300 G CA 1.212 46.211 45.100 -0.168 0.000 0.775 300 G HN 0.306 nan 8.290 nan 0.000 0.543 301 V N 1.297 121.144 119.914 -0.112 0.000 2.332 301 V HA -0.185 3.934 4.120 -0.002 0.000 0.248 301 V C 2.798 178.892 176.094 -0.000 0.000 1.055 301 V CA 1.633 63.930 62.300 -0.006 0.000 1.038 301 V CB -0.376 31.497 31.823 0.085 0.000 0.651 301 V HN 0.402 nan 8.190 nan 0.000 0.450 302 I N -0.366 120.180 120.570 -0.039 0.000 2.315 302 I HA -0.240 3.929 4.170 -0.002 0.000 0.248 302 I C 2.570 178.600 176.117 -0.144 0.000 1.117 302 I CA 1.668 62.938 61.300 -0.049 0.000 1.404 302 I CB -0.442 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 4.143 4.320 -0.002 0.000 0.207 303 K C 1.514 177.809 176.600 -0.507 0.000 1.049 303 K CA 1.342 57.365 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 -0.578 118.325 119.070 -0.277 0.000 2.505 304 H HA 0.234 4.788 4.556 -0.002 0.000 0.289 304 H C 1.364 176.606 175.328 -0.143 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 -0.956 0.000 1.507 304 H HN 0.285 nan 8.280 nan 0.000 0.548 305 A N 1.874 124.678 122.820 -0.026 0.000 1.869 305 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 305 A C 2.308 179.853 177.584 -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 -0.547 119.823 120.400 -0.049 0.000 2.160 306 K HA -0.128 4.191 4.320 -0.002 0.000 0.206 306 K C 2.207 178.849 176.600 0.071 0.000 1.047 306 K CA 1.213 57.497 56.287 -0.004 0.000 0.930 306 K CB -0.326 32.176 32.500 0.003 0.000 0.720 306 K HN 0.499 nan 8.250 nan 0.000 0.450 307 A N 1.230 124.119 122.820 0.115 0.000 1.930 307 A HA -0.045 4.273 4.320 -0.002 0.000 0.215 307 A C 2.060 179.752 177.584 0.180 0.000 1.176 307 A CA 0.823 52.957 52.037 0.163 0.000 0.632 307 A CB -0.374 18.783 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 0.223 0.000 2.286 308 I HA -0.294 3.874 4.170 -0.002 0.000 0.248 308 I C 2.114 178.400 176.117 0.281 0.000 1.115 308 I CA 1.426 62.892 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 4.523 4.740 -0.002 0.000 0.190 309 N C 1.898 177.565 175.510 0.261 0.000 1.017 309 N CA 1.241 54.422 53.050 0.217 0.000 0.859 309 N CB -0.217 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 0.094 123.055 122.820 0.236 0.000 2.131 310 A HA -0.065 4.253 4.320 -0.002 0.000 0.220 310 A C 1.797 179.563 177.584 0.302 0.000 1.158 310 A CA 1.161 53.363 52.037 0.276 0.000 0.665 310 A CB -0.222 18.915 19.000 0.229 0.000 0.795 310 A HN 0.224 nan 8.150 nan 0.000 0.460 311 L N -2.861 118.482 121.223 0.201 0.000 2.653 311 L HA 0.287 4.625 4.340 -0.002 0.000 0.230 311 L C 2.419 179.406 176.870 0.195 0.000 1.055 311 L CA 0.808 55.739 54.840 0.153 0.000 0.880 311 L CB 0.038 42.107 42.059 0.015 0.000 1.195 311 L HN 0.195 nan 8.230 nan 0.000 0.492 312 A N -0.668 122.295 122.820 0.238 0.000 2.195 312 A HA 0.189 4.507 4.320 -0.002 0.000 0.210 312 A C 0.614 178.329 177.584 0.218 0.000 1.165 312 A CA 0.455 52.639 52.037 0.246 0.000 0.806 312 A CB 0.020 19.228 19.000 0.346 0.000 0.847 312 A HN 0.369 nan 8.150 nan 0.000 0.482 313 N N 0.031 118.850 118.700 0.198 0.000 2.697 313 N HA 0.150 4.889 4.740 -0.002 0.000 0.253 313 N C -2.825 172.785 175.510 0.166 0.000 1.604 313 N CA -0.553 52.546 53.050 0.081 0.000 0.772 313 N CB 1.402 39.825 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 0.004 177.423 177.300 0.200 0.000 1.301 314 P CA 0.493 63.743 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 -4.710 109.968 114.554 0.207 0.000 2.907 315 T HA 0.342 4.691 4.350 -0.002 0.000 0.292 315 T C 1.284 176.154 174.700 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 -0.507 114.179 114.554 0.219 0.000 2.833 316 T HA -0.173 4.175 4.350 -0.002 0.000 0.269 316 T C 1.677 176.551 174.700 0.290 0.000 1.054 316 T CA 1.474 63.726 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 0.854 119.665 118.700 0.184 0.000 2.205 317 N HA -0.132 4.607 4.740 -0.002 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 -0.121 115.638 115.700 0.098 0.000 2.387 318 S HA -0.149 4.319 4.470 -0.002 0.000 0.230 318 S C 1.116 175.590 174.600 -0.211 0.000 1.035 318 S CA 1.112 59.260 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 0.743 121.102 120.300 0.099 0.000 2.529 319 Y HA 0.202 4.751 4.550 -0.002 0.000 0.290 319 Y C 1.918 177.870 175.900 0.087 0.000 1.177 319 Y CA 0.271 58.420 58.100 0.082 0.000 1.305 319 Y CB -0.063 38.434 38.460 0.062 0.000 1.047 319 Y HN 0.082 nan 8.280 nan 0.000 0.522 320 K N -0.154 120.360 120.400 0.189 0.000 2.393 320 K HA 0.047 4.366 4.320 -0.002 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 0.305 120.872 120.500 0.112 0.000 2.128 321 R HA 0.132 4.471 4.340 -0.002 0.000 0.211 321 R C 0.087 176.436 176.300 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 3.813 125.070 121.223 0.056 0.000 2.422 322 L HA 0.277 4.616 4.340 -0.002 0.000 0.256 322 L C -0.838 176.069 176.870 0.061 0.000 1.202 322 L CA -0.705 54.164 54.840 0.050 0.000 1.119 322 L CB 0.968 43.032 42.059 0.008 0.000 1.383 322 L HN 0.039 nan 8.230 nan 0.000 0.411 323 V N -0.142 119.791 119.914 0.033 0.000 2.962 323 V HA 0.542 4.661 4.120 -0.002 0.000 0.313 323 V C -2.547 173.464 176.094 -0.138 0.000 1.099 323 V CA -2.779 59.513 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 63.804 63.100 -0.953 0.000 1.254 324 P CB -0.311 30.632 31.700 -1.262 0.000 1.382 325 G N 0.447 109.149 108.800 -0.165 0.000 3.013 325 G HA2 0.282 4.240 3.960 -0.002 0.000 0.278 325 G HA3 0.282 4.240 3.960 -0.002 0.000 0.278 325 G C -0.168 174.985 174.900 0.422 0.000 1.353 325 G CA -0.418 44.819 45.100 0.227 0.000 1.043 325 G HN 0.222 nan 8.290 nan 0.000 0.523 326 Y N -0.495 119.935 120.300 0.218 0.000 2.153 326 Y HA -0.007 4.541 4.550 -0.003 0.000 0.289 326 Y C 2.745 178.718 175.900 0.122 0.000 1.127 326 Y CA 1.745 59.946 58.100 0.168 0.000 1.131 326 Y CB 0.434 38.947 38.460 0.088 0.000 0.995 326 Y HN 0.542 nan 8.280 nan 0.000 0.505 327 E N 0.259 120.607 120.200 0.247 0.000 2.489 327 E HA 0.145 4.494 4.350 -0.002 0.000 0.193 327 E C 0.211 176.884 176.600 0.122 0.000 1.057 327 E CA 0.017 56.507 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 4.411 4.320 -0.002 0.000 0.260 328 A C -2.012 175.626 177.584 0.090 0.000 1.082 328 A CA -0.999 51.097 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 0.790 178.170 177.300 0.132 0.000 1.714 329 P CA 0.242 63.415 63.100 0.122 0.000 0.908 329 P CB -0.346 31.450 31.700 0.161 0.000 1.893 330 V N -4.720 115.240 119.914 0.077 0.000 3.644 330 V HA 0.216 4.335 4.120 -0.002 0.000 0.267 330 V C 0.738 176.843 176.094 0.019 0.000 1.277 330 V CA 0.420 62.742 62.300 0.038 0.000 1.096 330 V CB -0.553 31.274 31.823 0.007 0.000 0.828 330 V HN 0.010 nan 8.190 nan 0.000 0.446 331 M N 1.991 121.611 119.600 0.034 0.000 2.143 331 M HA 0.337 4.815 4.480 -0.002 0.000 0.348 331 M C -0.568 175.750 176.300 0.030 0.000 1.375 331 M CA -0.477 54.836 55.300 0.021 0.000 1.124 331 M CB 1.005 33.614 32.600 0.015 0.000 1.669 331 M HN 0.144 nan 8.290 nan 0.000 0.469 332 L N 4.076 125.307 121.223 0.013 0.000 2.400 332 L HA 0.310 4.649 4.340 -0.002 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 2.542 125.399 122.820 0.063 0.000 2.581 333 A HA 0.769 5.088 4.320 -0.002 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 1.240 20.215 19.000 -0.041 0.000 1.280 333 A HN 0.332 nan 8.150 nan 0.000 0.425 334 Y N -0.955 119.295 120.300 -0.084 0.000 2.562 334 Y HA 0.918 5.467 4.550 -0.002 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 0.062 115.788 115.700 0.043 0.000 2.622 335 S HA 0.602 5.071 4.470 -0.002 0.000 0.275 335 S C -0.715 173.987 174.600 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 63.891 63.200 -0.029 0.000 1.082 335 S HN 1.537 nan 8.310 nan 0.000 0.456 336 A N 2.123 125.075 122.820 0.220 0.000 2.348 336 A HA 0.341 4.659 4.320 -0.002 0.000 0.224 336 A C 1.500 179.122 177.584 0.064 0.000 1.227 336 A CA 0.524 52.639 52.037 0.131 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 -1.452 119.083 120.500 0.059 0.000 3.275 337 R HA 0.123 4.462 4.340 -0.002 0.000 0.154 337 R C 0.073 176.386 176.300 0.022 0.000 0.843 337 R CA 0.084 56.204 56.100 0.033 0.000 1.027 337 R CB -0.764 29.552 30.300 0.028 0.000 1.423 337 R HN 0.215 nan 8.270 nan 0.000 0.530 338 N N 2.885 121.592 118.700 0.012 0.000 2.292 338 N HA -0.094 4.645 4.740 -0.002 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 0.225 38.696 38.487 -0.026 0.000 1.356 338 N HN 0.211 nan 8.380 nan 0.000 0.491 339 R N 1.965 122.470 120.500 0.008 0.000 3.907 339 R HA 0.116 4.455 4.340 -0.002 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 -0.317 115.383 115.700 0.001 0.000 2.539 340 S HA 0.143 4.611 4.470 -0.002 0.000 0.226 340 S C 0.689 175.297 174.600 0.013 0.000 1.054 340 S CA -0.316 57.883 58.200 -0.002 0.000 0.910 340 S CB 0.872 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 4.747 4.320 -0.002 0.000 0.260 341 A C 1.203 178.811 177.584 0.040 0.000 1.106 341 A CA -0.199 51.849 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 2.050 117.801 115.700 0.085 0.000 2.555 342 S HA 0.100 4.569 4.470 -0.002 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 1.887 122.500 120.570 0.071 0.000 2.448 343 I HA 0.411 4.579 4.170 -0.002 0.000 0.281 343 I C -0.071 176.064 176.117 0.030 0.000 1.027 343 I CA -0.520 60.805 61.300 0.042 0.000 1.111 343 I CB 1.473 39.530 38.000 0.095 0.000 1.236 343 I HN 0.054 nan 8.210 nan 0.000 0.452 344 R N 6.138 126.610 120.500 -0.047 0.000 2.486 344 R HA 0.601 4.939 4.340 -0.002 0.000 0.286 344 R C -0.865 175.421 176.300 -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 0.452 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 4.482 4.170 -0.002 0.000 0.284 345 I C -2.211 173.919 176.117 0.022 0.000 1.018 345 I CA -2.957 58.375 61.300 0.054 0.000 1.173 345 I CB 1.085 39.192 38.000 0.177 0.000 1.326 345 I HN 0.451 nan 8.210 nan 0.000 0.462 346 P HA 0.056 nan 4.420 nan 0.000 0.264 346 P C -0.228 177.075 177.300 0.005 0.000 1.193 346 P CA 0.014 63.119 63.100 0.008 0.000 0.763 346 P CB 0.700 32.414 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 4.447 4.120 -0.002 0.000 0.270 347 V C 0.348 176.439 176.094 -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 4.939 4.120 -0.002 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 3.217 126.030 122.820 -0.012 0.000 1.826 349 A HA 0.096 4.415 4.320 -0.002 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 18.227 19.000 -0.010 0.000 0.861 349 A HN 1.279 nan 8.150 nan 0.000 0.447 350 S N 0.798 116.490 115.700 -0.013 0.000 2.546 350 S HA 0.195 4.664 4.470 -0.002 0.000 0.290 350 S C -1.651 172.937 174.600 -0.020 0.000 1.262 350 S CA -0.898 57.294 58.200 -0.014 0.000 1.083 350 S CB 0.521 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 -0.004 nan 4.420 nan 0.000 0.230 351 P C 0.701 177.984 177.300 -0.028 0.000 1.158 351 P CA 0.845 63.932 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 -0.539 119.843 120.400 -0.031 0.000 2.283 352 K HA 0.037 4.356 4.320 -0.002 0.000 0.202 352 K C 1.561 178.115 176.600 -0.076 0.000 1.048 352 K CA 1.144 57.405 56.287 -0.044 0.000 0.948 352 K CB -0.183 32.299 32.500 -0.029 0.000 0.742 352 K HN 0.082 nan 8.250 nan 0.000 0.458 353 A N 1.143 123.924 122.820 -0.066 0.000 2.465 353 A HA 0.139 4.458 4.320 -0.002 0.000 0.255 353 A C 0.263 177.799 177.584 -0.080 0.000 1.274 353 A CA -0.361 51.622 52.037 -0.090 0.000 0.920 353 A CB 0.079 19.048 19.000 -0.051 0.000 1.033 353 A HN 0.004 nan 8.150 nan 0.000 0.516 354 R N 1.845 122.309 120.500 -0.059 0.000 2.537 354 R HA 0.409 4.748 4.340 -0.002 0.000 0.280 354 R C 0.512 176.791 176.300 -0.035 0.000 1.058 354 R CA 0.589 56.674 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 3.323 123.816 120.500 -0.012 0.000 2.764 355 R HA 0.392 4.730 4.340 -0.002 0.000 0.276 355 R C -1.163 175.127 176.300 -0.017 0.000 1.021 355 R CA -0.938 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 -2.230 118.304 120.570 -0.060 0.000 2.693 356 I HA 0.588 4.756 4.170 -0.002 0.000 0.303 356 I C -0.787 175.181 176.117 -0.248 0.000 1.025 356 I CA -0.803 60.436 61.300 -0.102 0.000 1.086 356 I CB 2.328 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 4.448 124.471 120.200 -0.294 0.000 2.186 357 E HA 0.402 4.751 4.350 -0.002 0.000 0.255 357 E C -1.604 174.847 176.600 -0.249 0.000 0.881 357 E CA -0.707 55.435 56.400 -0.429 0.000 0.752 357 E CB 1.928 31.228 29.700 -0.666 0.000 1.176 357 E HN 0.626 nan 8.360 nan 0.000 0.421 358 V N 6.425 126.218 119.914 -0.201 0.000 2.389 358 V HA 0.155 4.274 4.120 -0.002 0.000 0.264 358 V C 1.338 177.270 176.094 -0.270 0.000 1.049 358 V CA -0.304 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 3.979 124.336 120.500 -0.237 0.000 2.246 359 R HA 0.011 4.349 4.340 -0.002 0.000 0.199 359 R C 1.704 178.031 176.300 0.045 0.000 0.984 359 R CA 0.717 56.696 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 1.230 121.238 119.950 0.098 0.000 2.512 360 F HA 0.332 4.858 4.527 -0.002 0.000 0.296 360 F C -1.510 174.361 175.800 0.118 0.000 1.110 360 F CA -1.443 56.618 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 0.475 63.644 63.100 0.115 0.000 0.773 361 P CB 0.556 32.276 31.700 0.033 0.000 0.837 362 D N 0.868 121.358 120.400 0.150 0.000 2.477 362 D HA 0.375 5.013 4.640 -0.002 0.000 0.234 362 D C -2.447 173.932 176.300 0.133 0.000 1.048 362 D CA -2.135 51.950 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 64.184 63.100 0.146 0.000 0.763 363 P CB 0.052 31.959 31.700 0.346 0.000 0.805 364 A N -0.328 122.571 122.820 0.132 0.000 2.119 364 A HA 0.285 4.603 4.320 -0.002 0.000 0.216 364 A C 1.326 178.958 177.584 0.080 0.000 1.152 364 A CA 0.407 52.513 52.037 0.116 0.000 0.708 364 A CB -1.042 18.036 19.000 0.131 0.000 0.805 364 A HN 0.245 nan 8.150 nan 0.000 0.460 365 A N 0.849 123.711 122.820 0.070 0.000 2.498 365 A HA 0.309 4.628 4.320 -0.002 0.000 0.239 365 A C 0.462 178.032 177.584 -0.022 0.000 1.068 365 A CA -0.372 51.700 52.037 0.058 0.000 0.766 365 A CB -0.146 18.893 19.000 0.065 0.000 1.003 365 A HN 0.400 nan 8.150 nan 0.000 0.497 366 N N 2.865 121.578 118.700 0.022 0.000 2.440 366 N HA 0.062 4.801 4.740 -0.002 0.000 0.265 366 N C -1.718 173.647 175.510 -0.241 0.000 1.239 366 N CA -1.593 51.448 53.050 -0.016 0.000 0.909 366 N CB 0.843 39.406 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 0.783 177.412 177.300 -1.119 0.000 1.169 367 P CA 1.758 64.197 63.100 -1.102 0.000 0.908 367 P CB -0.080 30.942 31.700 -1.130 0.000 0.791 368 Y N -0.747 119.300 120.300 -0.421 0.000 2.030 368 Y HA -0.215 4.334 4.550 -0.002 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 -1.583 36.808 38.460 -0.114 0.000 0.969 368 Y HN -0.159 nan 8.280 nan 0.000 0.488 369 L N -1.353 119.924 121.223 0.091 0.000 2.141 369 L HA -0.220 4.119 4.340 -0.002 0.000 0.209 369 L C 2.680 179.624 176.870 0.123 0.000 1.094 369 L CA 1.042 55.966 54.840 0.140 0.000 0.763 369 L CB -0.812 41.309 42.059 0.104 0.000 0.908 369 L HN 0.485 nan 8.230 nan 0.000 0.437 370 C N 0.264 119.570 119.300 0.010 0.000 2.462 370 C HA -0.156 4.303 4.460 -0.002 0.000 0.278 370 C C 2.778 177.931 174.990 0.272 0.000 1.253 370 C CA 0.459 59.539 59.018 0.104 0.000 1.713 370 C CB -0.871 26.890 27.740 0.035 0.000 2.049 370 C HN 0.444 nan 8.230 nan 0.000 0.477 371 F N 1.402 121.300 119.950 -0.086 0.000 2.102 371 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 371 F C 2.780 178.566 175.800 -0.024 0.000 1.105 371 F CA 0.909 58.719 58.000 -0.317 0.000 1.239 371 F CB -0.726 37.704 39.000 -0.950 0.000 0.991 371 F HN 0.340 nan 8.300 nan 0.000 0.474 372 A N 0.587 123.545 122.820 0.231 0.000 1.865 372 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 372 A C 2.354 180.132 177.584 0.323 0.000 1.191 372 A CA 1.998 54.201 52.037 0.277 0.000 0.623 372 A CB -1.255 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 -1.104 121.889 122.820 0.288 0.000 1.972 373 A HA -0.016 4.303 4.320 -0.002 0.000 0.219 373 A C 2.031 179.810 177.584 0.324 0.000 1.169 373 A CA 1.697 53.856 52.037 0.203 0.000 0.635 373 A CB -0.465 18.599 19.000 0.107 0.000 0.810 373 A HN 0.408 nan 8.150 nan 0.000 0.446 374 L N -0.526 120.914 121.223 0.361 0.000 2.056 374 L HA -0.079 4.259 4.340 -0.002 0.000 0.207 374 L C 2.413 179.471 176.870 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 -1.407 120.066 121.223 0.417 0.000 1.976 375 L HA -0.262 4.077 4.340 -0.002 0.000 0.209 375 L C 2.548 179.547 176.870 0.215 0.000 1.071 375 L CA 1.371 56.436 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 -0.486 119.263 119.600 0.248 0.000 2.144 376 M HA -0.225 4.254 4.480 -0.002 0.000 0.260 376 M C 2.398 178.883 176.300 0.309 0.000 1.067 376 M CA 1.987 57.428 55.300 0.234 0.000 1.095 376 M CB -1.629 31.045 32.600 0.123 0.000 1.365 376 M HN 0.377 nan 8.290 nan 0.000 0.406 377 A N 0.171 123.159 122.820 0.280 0.000 1.930 377 A HA 0.060 4.378 4.320 -0.002 0.000 0.217 377 A C 2.493 180.001 177.584 -0.125 0.000 1.175 377 A CA 1.818 53.850 52.037 -0.008 0.000 0.627 377 A CB -1.334 17.628 19.000 -0.063 0.000 0.815 377 A HN 0.510 nan 8.150 nan 0.000 0.443 378 G N -0.033 108.527 108.800 -0.400 0.000 2.421 378 G HA2 -0.150 3.808 3.960 -0.002 0.000 0.216 378 G HA3 -0.150 3.808 3.960 -0.002 0.000 0.216 378 G C 1.546 176.257 174.900 -0.315 0.000 1.171 378 G CA 1.003 45.497 45.100 -1.010 0.000 0.775 378 G HN 0.416 nan 8.290 nan 0.000 0.543 379 L N 0.372 121.576 121.223 -0.032 0.000 2.046 379 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 379 L C 2.506 179.462 176.870 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 -0.032 120.449 120.400 0.134 0.000 2.263 380 D HA -0.125 4.514 4.640 -0.002 0.000 0.208 380 D C 2.077 178.417 176.300 0.065 0.000 0.971 380 D CA 1.086 55.168 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 -0.174 108.637 108.800 0.018 0.000 2.430 381 G HA2 -0.098 3.860 3.960 -0.002 0.000 0.216 381 G HA3 -0.098 3.860 3.960 -0.002 0.000 0.216 381 G C 1.603 176.505 174.900 0.003 0.000 1.146 381 G CA 0.283 45.373 45.100 -0.016 0.000 0.793 381 G HN 0.294 nan 8.290 nan 0.000 0.537 382 I N 0.150 120.763 120.570 0.070 0.000 2.188 382 I HA -0.047 4.121 4.170 -0.002 0.000 0.237 382 I C 2.705 178.806 176.117 -0.027 0.000 1.073 382 I CA 0.904 62.264 61.300 0.099 0.000 1.359 382 I CB -0.194 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 0.871 121.289 120.400 0.030 0.000 2.144 383 K HA -0.215 4.104 4.320 -0.002 0.000 0.209 383 K C 1.009 177.578 176.600 -0.051 0.000 1.047 383 K CA 1.844 58.140 56.287 0.014 0.000 0.927 383 K CB -0.387 32.154 32.500 0.070 0.000 0.716 383 K HN 0.484 nan 8.250 nan 0.000 0.454 384 N N 0.615 119.266 118.700 -0.082 0.000 2.279 384 N HA 0.064 4.802 4.740 -0.002 0.000 0.226 384 N C -0.967 174.385 175.510 -0.264 0.000 1.126 384 N CA -0.134 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 3.415 385 K HA -0.178 4.140 4.320 -0.002 0.000 0.271 385 K C -0.466 175.713 176.600 -0.702 0.000 0.876 385 K CA 0.496 56.042 56.287 -1.234 0.000 0.670 385 K CB -1.272 30.686 32.500 -0.904 0.000 1.510 385 K HN 0.447 nan 8.250 nan 0.000 0.455 386 I N 1.866 122.240 120.570 -0.327 0.000 2.483 386 I HA -0.023 4.145 4.170 -0.002 0.000 0.291 386 I C 1.194 177.405 176.117 0.157 0.000 1.112 386 I CA -0.154 61.114 61.300 -0.054 0.000 1.350 386 I CB 0.018 37.975 38.000 -0.071 0.000 1.419 386 I HN 0.240 nan 8.210 nan 0.000 0.523 387 H N 8.983 128.128 119.070 0.124 0.000 2.722 387 H HA 0.136 4.690 4.556 -0.002 0.000 0.328 387 H C -1.490 173.882 175.328 0.073 0.000 1.067 387 H CA -1.287 54.863 56.048 0.170 0.000 1.447 387 H CB 1.718 31.570 29.762 0.150 0.000 1.469 387 H HN 0.391 nan 8.280 nan 0.000 0.544 388 P HA -0.097 nan 4.420 nan 0.000 0.217 388 P C 0.523 177.848 177.300 0.041 0.000 1.148 388 P CA 1.568 64.553 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 -1.048 107.817 108.800 0.109 0.000 2.615 389 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.218 389 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.218 389 G C -0.874 174.118 174.900 0.154 0.000 1.339 389 G CA -0.706 44.514 45.100 0.201 0.000 0.884 389 G HN 0.097 nan 8.290 nan 0.000 0.559 390 E N 0.988 121.202 120.200 0.024 0.000 2.283 390 E HA 0.525 4.873 4.350 -0.002 0.000 0.271 390 E C -2.121 174.229 176.600 -0.417 0.000 1.031 390 E CA -1.482 54.846 56.400 -0.119 0.000 0.868 390 E CB 0.780 30.431 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 62.193 63.100 -1.095 0.000 0.776 391 P CB 0.397 31.363 31.700 -1.223 0.000 0.881 392 M N 2.802 122.155 119.600 -0.413 0.000 2.105 392 M HA 0.152 4.631 4.480 -0.002 0.000 0.350 392 M C 0.028 176.236 176.300 -0.153 0.000 1.308 392 M CA 0.560 55.732 55.300 -0.213 0.000 1.108 392 M CB 0.034 32.543 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 4.745 4.640 -0.002 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 0.715 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 0.379 120.747 120.400 -0.053 0.000 2.004 394 K HA 0.174 4.493 4.320 -0.002 0.000 0.217 394 K C 0.613 177.183 176.600 -0.051 0.000 1.026 394 K CA 0.797 57.056 56.287 -0.047 0.000 0.979 394 K CB -0.067 32.403 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 4.970 4.740 -0.002 0.000 0.278 395 N C -0.360 175.078 175.510 -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 38.820 38.487 -0.113 0.000 1.584 395 N HN -0.037 nan 8.380 nan 0.000 0.564 396 L N -0.141 120.964 121.223 -0.197 0.000 2.635 396 L HA 0.451 4.790 4.340 -0.002 0.000 0.144 396 L C 1.639 178.452 176.870 -0.094 0.000 1.632 396 L CA 0.182 54.928 54.840 -0.157 0.000 2.943 396 L CB -0.931 40.974 42.059 -0.257 0.000 3.002 396 L HN 0.797 nan 8.230 nan 0.000 0.812 397 Y N -1.688 118.504 120.300 -0.180 0.000 2.500 397 Y HA 0.323 4.872 4.550 -0.003 0.000 0.270 397 Y C 0.406 176.254 175.900 -0.087 0.000 1.134 397 Y CA -0.415 57.626 58.100 -0.099 0.000 1.293 397 Y CB 0.110 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 4.885 4.640 -0.002 0.000 0.245 398 D C -0.319 175.775 176.300 -0.344 0.000 1.052 398 D CA -0.459 53.079 54.000 -0.770 0.000 0.834 398 D CB 1.524 41.928 40.800 -0.659 0.000 1.194 398 D HN 0.484 nan 8.370 nan 0.000 0.481 399 L N 1.292 122.390 121.223 -0.208 0.000 3.701 399 L HA -0.193 4.146 4.340 -0.002 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 -0.066 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 -0.960 176.298 177.300 -0.070 0.000 0.846 400 P CA 1.903 64.955 63.100 -0.081 0.000 1.068 400 P CB -0.899 30.759 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 1.483 64.562 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 0.370 120.557 120.200 -0.022 0.000 2.005 402 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 402 E C 1.464 178.058 176.600 -0.010 0.000 0.987 402 E CA 1.276 57.667 56.400 -0.016 0.000 0.814 402 E CB -0.334 29.354 29.700 -0.019 0.000 0.772 402 E HN 0.549 nan 8.360 nan 0.000 0.453 403 E N 0.303 120.497 120.200 -0.009 0.000 2.335 403 E HA 0.379 4.728 4.350 -0.002 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 30.236 29.700 -0.008 0.000 1.141 403 E HN 0.301 nan 8.360 nan 0.000 0.452 404 A N 1.729 124.551 122.820 0.003 0.000 3.413 404 A HA -0.360 3.959 4.320 -0.002 0.000 0.268 404 A C 1.155 178.750 177.584 0.019 0.000 1.128 404 A CA 1.265 53.309 52.037 0.013 0.000 1.062 404 A CB -1.965 17.044 19.000 0.014 0.000 1.121 404 A HN 0.349 nan 8.150 nan 0.000 0.895 405 K N -0.544 119.861 120.400 0.008 0.000 3.100 405 K HA -0.221 4.098 4.320 -0.002 0.000 0.261 405 K C 0.127 176.737 176.600 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 30.614 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 4.503 4.350 -0.002 0.000 0.276 406 E C 0.756 177.356 176.600 -0.000 0.000 1.163 406 E CA -0.300 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 -2.215 118.354 120.570 -0.001 0.000 3.210 407 I HA 0.550 4.719 4.170 -0.002 0.000 0.316 407 I C -2.171 173.939 176.117 -0.011 0.000 1.067 407 I CA -3.315 57.979 61.300 -0.009 0.000 1.047 407 I CB 0.131 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 -1.270 176.015 177.300 -0.024 0.000 1.173 408 P CA 0.500 63.586 63.100 -0.023 0.000 0.760 408 P CB 0.327 32.012 31.700 -0.025 0.000 0.783 409 Q N 0.514 120.294 119.800 -0.033 0.000 2.456 409 Q HA 0.449 4.787 4.340 -0.002 0.000 0.283 409 Q C -0.512 175.443 176.000 -0.075 0.000 1.084 409 Q CA -1.263 54.515 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 -0.564 119.280 119.914 -0.116 0.000 3.237 410 V HA 0.547 4.666 4.120 -0.002 0.000 0.305 410 V C 0.293 176.355 176.094 -0.053 0.000 1.096 410 V CA -0.387 61.802 62.300 -0.185 0.000 1.130 410 V CB 0.217 31.858 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 4.809 4.320 -0.002 0.000 0.235 411 A C 1.375 179.061 177.584 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 -0.041 108.788 108.800 0.050 0.000 3.126 412 G HA2 0.410 4.369 3.960 -0.002 0.000 0.224 412 G HA3 0.410 4.369 3.960 -0.002 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 4.830 4.470 -0.002 0.000 0.270 413 S C 0.340 174.170 174.600 -1.283 0.000 1.152 413 S CA -0.597 57.059 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 0.119 nan 8.310 nan 0.000 0.459 414 L N 1.528 122.095 121.223 -1.094 0.000 2.046 414 L HA 0.111 4.449 4.340 -0.002 0.000 0.208 414 L C 2.463 179.228 176.870 -0.175 0.000 1.077 414 L CA 2.491 57.075 54.840 -0.427 0.000 0.747 414 L CB -0.936 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 4.023 4.350 -0.002 0.000 0.194 415 E C 2.117 178.679 176.600 -0.063 0.000 0.997 415 E CA 1.581 57.934 56.400 -0.078 0.000 0.801 415 E CB -0.186 29.471 29.700 -0.072 0.000 0.746 415 E HN 0.712 nan 8.360 nan 0.000 0.450 416 E N -0.138 119.998 120.200 -0.106 0.000 2.085 416 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 416 E C 1.911 178.498 176.600 -0.021 0.000 0.994 416 E CA 1.139 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 0.965 123.777 122.820 -0.014 0.000 1.898 417 A HA -0.111 4.207 4.320 -0.002 0.000 0.216 417 A C 2.213 179.852 177.584 0.093 0.000 1.181 417 A CA 1.024 53.109 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 -0.160 121.111 121.223 0.080 0.000 2.056 418 L HA -0.195 4.144 4.340 -0.002 0.000 0.207 418 L C 2.625 179.535 176.870 0.068 0.000 1.078 418 L CA 1.547 56.446 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 4.545 4.740 -0.002 0.000 0.188 419 N C 1.863 177.396 175.510 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 4.183 4.320 -0.002 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 18.185 19.000 0.059 0.000 0.822 420 A HN 0.393 nan 8.150 nan 0.000 0.443 421 L N 0.280 121.547 121.223 0.073 0.000 2.079 421 L HA -0.185 4.153 4.340 -0.002 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 41.460 42.059 0.048 0.000 0.896 421 L HN 0.479 nan 8.230 nan 0.000 0.433 422 D N -0.503 119.919 120.400 0.036 0.000 2.087 422 D HA -0.221 4.418 4.640 -0.002 0.000 0.192 422 D C 2.120 178.432 176.300 0.021 0.000 0.993 422 D CA 2.226 56.242 54.000 0.026 0.000 0.828 422 D CB -0.241 40.578 40.800 0.032 0.000 0.968 422 D HN 0.438 nan 8.370 nan 0.000 0.448 423 L N -0.353 120.890 121.223 0.033 0.000 2.027 423 L HA -0.095 4.244 4.340 -0.002 0.000 0.206 423 L C 1.414 178.316 176.870 0.054 0.000 1.074 423 L CA 1.191 56.054 54.840 0.037 0.000 0.745 423 L CB -0.450 41.632 42.059 0.038 0.000 0.898 423 L HN 0.032 nan 8.230 nan 0.000 0.433 424 D N 0.118 120.570 120.400 0.086 0.000 2.881 424 D HA -0.006 4.633 4.640 -0.002 0.000 0.240 424 D C 1.622 178.013 176.300 0.151 0.000 1.249 424 D CA -0.092 54.003 54.000 0.157 0.000 0.839 424 D CB 0.191 41.126 40.800 0.224 0.000 1.042 424 D HN 0.240 nan 8.370 nan 0.000 0.475 425 R N -0.651 119.853 120.500 0.006 0.000 2.275 425 R HA 0.078 4.416 4.340 -0.002 0.000 0.199 425 R C 1.169 177.333 176.300 -0.228 0.000 0.989 425 R CA 0.092 56.090 56.100 -0.170 0.000 1.016 425 R CB 0.008 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 4.128 4.350 -0.002 0.000 0.198 426 E C 1.732 178.262 176.600 -0.117 0.000 1.007 426 E CA 1.761 58.127 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 -0.195 119.620 119.950 -0.224 0.000 2.307 427 F HA -0.142 4.384 4.527 -0.002 0.000 0.301 427 F C 1.704 177.344 175.800 -0.267 0.000 1.076 427 F CA 0.648 58.479 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 0.814 121.373 121.223 -1.106 0.000 2.249 428 L HA 0.092 4.431 4.340 -0.002 0.000 0.207 428 L C 2.162 178.833 176.870 -0.332 0.000 1.090 428 L CA 1.139 55.429 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 -0.001 120.237 120.400 -0.270 0.000 2.365 429 K HA 0.121 4.439 4.320 -0.002 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 4.594 4.320 -0.002 0.000 0.237 430 A C 1.337 178.698 177.584 -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 0.099 4.057 3.960 -0.002 0.000 0.265 431 G HA3 0.099 4.057 3.960 -0.002 0.000 0.265 431 G C 1.736 176.634 174.900 -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 -2.213 106.557 108.800 -0.049 0.000 2.179 432 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.257 432 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.257 432 G C 1.317 176.173 174.900 -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 -1.006 118.846 119.914 -0.104 0.000 2.244 433 V HA 0.140 4.259 4.120 -0.002 0.000 0.244 433 V C 1.389 177.346 176.094 -0.229 0.000 1.042 433 V CA 1.824 64.035 62.300 -0.148 0.000 1.006 433 V CB -0.318 31.437 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 4.983 4.527 -0.002 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 0.028 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 4.556 4.350 -0.002 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 0.631 121.032 120.400 0.000 0.000 2.117 436 D HA -0.118 4.521 4.640 -0.002 0.000 0.197 436 D C 1.918 178.230 176.300 0.020 0.000 0.987 436 D CA 1.345 55.349 54.000 0.006 0.000 0.829 436 D CB 0.116 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 0.901 121.107 120.200 0.010 0.000 2.058 437 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 437 E C 2.164 178.782 176.600 0.030 0.000 0.997 437 E CA 0.977 57.387 56.400 0.017 0.000 0.801 437 E CB -0.071 29.630 29.700 0.001 0.000 0.746 437 E HN 0.182 nan 8.360 nan 0.000 0.450 438 A N 1.593 124.417 122.820 0.006 0.000 1.858 438 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 438 A C 2.242 179.904 177.584 0.129 0.000 1.190 438 A CA 1.251 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 0.015 120.658 120.570 0.123 0.000 2.163 439 I HA -0.271 3.898 4.170 -0.002 0.000 0.243 439 I C 1.833 178.036 176.117 0.144 0.000 1.085 439 I CA 1.680 63.051 61.300 0.119 0.000 1.347 439 I CB -0.553 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 0.976 121.435 120.400 0.100 0.000 2.178 440 D HA -0.122 4.516 4.640 -0.002 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 -0.040 40.796 40.800 0.059 0.000 0.948 440 D HN 0.378 nan 8.370 nan 0.000 0.472 441 A N 0.254 123.153 122.820 0.132 0.000 1.897 441 A HA -0.184 4.135 4.320 -0.002 0.000 0.215 441 A C 2.157 179.838 177.584 0.163 0.000 1.181 441 A CA 0.952 53.073 52.037 0.140 0.000 0.620 441 A CB -0.956 18.139 19.000 0.159 0.000 0.821 441 A HN 0.294 nan 8.150 nan 0.000 0.443 442 Y N 0.620 120.977 120.300 0.095 0.000 2.145 442 Y HA -0.206 4.343 4.550 -0.002 0.000 0.286 442 Y C 2.020 177.967 175.900 0.078 0.000 1.145 442 Y CA 1.962 60.122 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 0.104 120.810 120.570 0.226 0.000 2.264 443 I HA -0.353 3.815 4.170 -0.002 0.000 0.248 443 I C 2.620 178.747 176.117 0.016 0.000 1.111 443 I CA 1.248 62.621 61.300 0.121 0.000 1.382 443 I CB -0.709 37.372 38.000 0.136 0.000 1.060 443 I HN 0.378 nan 8.210 nan 0.000 0.418 444 A N 0.723 123.560 122.820 0.027 0.000 1.930 444 A HA -0.117 4.201 4.320 -0.002 0.000 0.217 444 A C 2.310 179.878 177.584 -0.026 0.000 1.175 444 A CA 1.134 53.177 52.037 0.010 0.000 0.627 444 A CB -0.654 18.365 19.000 0.032 0.000 0.815 444 A HN 0.358 nan 8.150 nan 0.000 0.443 445 L N -0.934 120.251 121.223 -0.063 0.000 2.046 445 L HA -0.168 4.170 4.340 -0.002 0.000 0.208 445 L C 2.753 179.547 176.870 -0.126 0.000 1.077 445 L CA 1.084 55.866 54.840 -0.096 0.000 0.747 445 L CB -0.400 41.576 42.059 -0.139 0.000 0.896 445 L HN 0.287 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 4.301 4.340 -0.002 0.000 0.223 446 R C 2.150 178.414 176.300 -0.060 0.000 1.088 446 R CA 0.771 56.782 56.100 -0.149 0.000 0.985 446 R CB -0.513 29.669 30.300 -0.197 0.000 0.880 446 R HN 0.411 nan 8.270 nan 0.000 0.451 447 R N 0.520 120.995 120.500 -0.042 0.000 2.148 447 R HA -0.071 4.267 4.340 -0.002 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 4.167 4.350 -0.002 0.000 0.192 448 E C 1.423 178.015 176.600 -0.014 0.000 0.984 448 E CA 1.064 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 4.159 4.350 -0.002 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 29.581 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 4.455 4.640 -0.002 0.000 0.198 450 D C 1.431 177.733 176.300 0.002 0.000 0.990 450 D CA 1.193 55.194 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 0.014 nan 8.370 nan 0.000 0.460 451 D N -0.569 119.830 120.400 -0.000 0.000 2.144 451 D HA -0.092 4.547 4.640 -0.002 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 0.499 121.002 120.500 0.005 0.000 2.083 452 R HA -0.072 4.266 4.340 -0.002 0.000 0.237 452 R C 2.377 178.684 176.300 0.012 0.000 1.137 452 R CA 0.595 56.699 56.100 0.007 0.000 0.951 452 R CB -1.018 29.282 30.300 -0.001 0.000 0.851 452 R HN 0.195 nan 8.270 nan 0.000 0.434 453 V N 1.054 120.976 119.914 0.013 0.000 2.453 453 V HA -0.161 3.958 4.120 -0.002 0.000 0.247 453 V C 2.465 178.583 176.094 0.040 0.000 1.048 453 V CA 1.514 63.828 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 -0.535 119.982 120.500 0.028 0.000 2.115 454 R HA 0.011 4.350 4.340 -0.002 0.000 0.230 454 R C 2.161 178.479 176.300 0.030 0.000 1.111 454 R CA 1.353 57.469 56.100 0.027 0.000 0.976 454 R CB -0.229 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 -0.491 119.125 119.600 0.027 0.000 2.514 455 M HA 0.026 4.504 4.480 -0.002 0.000 0.258 455 M C 0.169 176.495 176.300 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 4.661 4.350 -0.002 0.000 0.293 456 T C -2.281 172.482 174.700 0.104 0.000 0.945 456 T CA -1.116 61.023 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 0.061 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 4.772 4.556 -0.002 0.000 0.327 458 H C -1.510 173.986 175.328 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 0.432 0.000 1.154 459 P CA 1.150 64.467 63.100 0.361 0.000 0.865 459 P CB 0.216 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 3.896 4.120 -0.002 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 0.058 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 -0.464 119.769 120.200 0.054 0.000 2.204 461 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 461 E C 2.016 178.513 176.600 -0.173 0.000 0.989 461 E CA 1.189 57.555 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 1.096 121.078 119.950 0.054 0.000 2.163 462 F HA -0.097 4.428 4.527 -0.002 0.000 0.297 462 F C 2.478 178.288 175.800 0.016 0.000 1.094 462 F CA 1.021 59.073 58.000 0.086 0.000 1.290 462 F CB -0.111 38.915 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 4.128 4.350 -0.002 0.000 0.194 463 E C 2.097 178.625 176.600 -0.119 0.000 0.997 463 E CA 1.240 57.637 56.400 -0.006 0.000 0.801 463 E CB -0.086 29.591 29.700 -0.038 0.000 0.746 463 E HN 0.194 nan 8.360 nan 0.000 0.450 464 L N -0.423 120.598 121.223 -0.337 0.000 2.109 464 L HA -0.099 4.240 4.340 -0.002 0.000 0.207 464 L C 1.310 177.800 176.870 -0.632 0.000 1.086 464 L CA 1.657 56.094 54.840 -0.671 0.000 0.760 464 L CB -0.457 40.764 42.059 -1.397 0.000 0.910 464 L HN 0.307 nan 8.230 nan 0.000 0.437 465 Y N -4.824 115.461 120.300 -0.025 0.000 2.563 465 Y HA 0.062 4.611 4.550 -0.002 0.000 0.250 465 Y C 1.744 177.630 175.900 -0.023 0.000 1.126 465 Y CA -0.488 57.583 58.100 -0.048 0.000 1.231 465 Y CB -0.305 38.090 38.460 -0.109 0.000 1.288 465 Y HN -0.020 nan 8.280 nan 0.000 0.537 466 Y N 1.190 121.507 120.300 0.027 0.000 2.207 466 Y HA -0.217 4.332 4.550 -0.001 0.000 0.287 466 Y C 1.829 177.763 175.900 0.056 0.000 1.156 466 Y CA 1.765 59.900 58.100 0.057 0.000 1.182 466 Y CB 0.033 38.577 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 0.126 4.594 4.470 -0.002 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 4.119 4.120 -0.002 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