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 1mdt_1_B DATA FIRST_RESID 1 DATA SEQUENCE GADDVVDSSK SFVMENFSSY HGTKPGYVDS IQKGIQKPKS GTQGNYDDDW DATA SEQUENCE KGFYSTDNKY DAAGYSVDNE NPLSGKAGGV VKVTYPGLTK VLALKVDNAE DATA SEQUENCE TIKKELGLSL TEPLMEQVGT EEFIKRFGDG ASRVVLSLPF AEGSSSVEYI DATA SEQUENCE NNWEQAKALS VELEINFETR GKRGQDAMYE YMAQAcAXXX XXXXXXXXXS DATA SEQUENCE cINLDWDVIR DKTKTKIESL KEHGPIKNKM SESPNKTVSE EKAKQYLEEF DATA SEQUENCE HQTALEHPEL SELKTVTGTN PVFAGANYAA WAVNVAQVID SETADNLEKT DATA SEQUENCE TAALSILPGI GSVMGIADGA VHHNTEEIVA QSIALSSLMV AQAIPLVGEL DATA SEQUENCE VDIGFAAYNF VESIINLFQV VHNSYNRPAY SPGHKTQPFL HDGYAVSWNT DATA SEQUENCE VEDSIIRTGF QGESGHDIKI TAENTPLPIA GVLLPTIPGK LDVNKSKTHI DATA SEQUENCE SVNGRKIRMR cRAIDGDVTF cRPKSPVYVG NGVHANLHVA FHRSSSEKIH DATA SEQUENCE SNEISSDSIG VLGYQKTVDH TKVNSKLSLF FEIKS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.929 174.900 0.048 0.000 0.946 1 G CA 0.000 45.128 45.100 0.047 0.000 0.502 2 A N 0.960 123.819 122.820 0.066 0.000 1.940 2 A HA -0.025 4.296 4.320 0.001 0.000 0.219 2 A C 1.827 179.426 177.584 0.026 0.000 1.176 2 A CA 2.491 54.554 52.037 0.045 0.000 0.631 2 A CB -0.497 18.562 19.000 0.100 0.000 0.814 2 A HN 0.679 nan 8.150 nan 0.000 0.446 3 D N -0.234 120.188 120.400 0.035 0.000 2.280 3 D HA -0.136 4.505 4.640 0.001 0.000 0.206 3 D C 0.840 177.156 176.300 0.026 0.000 0.988 3 D CA 1.590 55.608 54.000 0.030 0.000 0.886 3 D CB -0.220 40.598 40.800 0.030 0.000 0.914 3 D HN 0.644 nan 8.370 nan 0.000 0.473 4 D N -1.775 118.641 120.400 0.026 0.000 2.354 4 D HA -0.002 4.638 4.640 0.001 0.000 0.209 4 D C 1.649 177.966 176.300 0.028 0.000 1.015 4 D CA 0.338 54.355 54.000 0.027 0.000 0.867 4 D CB 0.720 41.537 40.800 0.029 0.000 0.933 4 D HN 0.222 nan 8.370 nan 0.000 0.520 5 V N -2.957 116.971 119.914 0.022 0.000 3.562 5 V HA 0.273 4.394 4.120 0.001 0.000 0.270 5 V C 0.459 176.564 176.094 0.019 0.000 1.418 5 V CA -0.337 61.978 62.300 0.026 0.000 1.033 5 V CB 0.280 32.118 31.823 0.024 0.000 0.820 5 V HN -0.179 nan 8.190 nan 0.000 0.441 6 V N 2.376 122.294 119.914 0.008 0.000 2.435 6 V HA 0.544 4.664 4.120 0.001 0.000 0.290 6 V C -0.938 175.169 176.094 0.022 0.000 1.030 6 V CA -0.136 62.168 62.300 0.006 0.000 0.881 6 V CB 1.609 33.423 31.823 -0.015 0.000 0.983 6 V HN 0.427 nan 8.190 nan 0.000 0.445 7 D N 2.907 123.325 120.400 0.030 0.000 2.428 7 D HA 0.241 4.882 4.640 0.001 0.000 0.221 7 D C 1.024 177.354 176.300 0.049 0.000 1.123 7 D CA 0.004 54.028 54.000 0.040 0.000 0.869 7 D CB 1.576 42.403 40.800 0.045 0.000 1.032 7 D HN 0.404 nan 8.370 nan 0.000 0.506 8 S N 1.440 117.168 115.700 0.046 0.000 2.447 8 S HA -0.149 4.322 4.470 0.001 0.000 0.233 8 S C 1.915 176.559 174.600 0.073 0.000 1.006 8 S CA 1.007 59.239 58.200 0.054 0.000 0.957 8 S CB -0.073 63.154 63.200 0.044 0.000 0.773 8 S HN 0.660 nan 8.310 nan 0.000 0.507 9 S N 0.977 116.718 115.700 0.067 0.000 2.515 9 S HA 0.111 4.582 4.470 0.001 0.000 0.231 9 S C 1.274 175.935 174.600 0.101 0.000 0.987 9 S CA 0.562 58.805 58.200 0.071 0.000 0.936 9 S CB -0.108 63.123 63.200 0.052 0.000 0.766 9 S HN 0.387 nan 8.310 nan 0.000 0.528 10 K N 0.628 121.103 120.400 0.126 0.000 2.374 10 K HA 0.324 4.645 4.320 0.001 0.000 0.202 10 K C -0.541 176.227 176.600 0.280 0.000 1.040 10 K CA -0.110 56.289 56.287 0.187 0.000 1.085 10 K CB 0.898 33.478 32.500 0.133 0.000 0.873 10 K HN 0.194 nan 8.250 nan 0.000 0.539 11 S N 1.242 117.067 115.700 0.210 0.000 2.451 11 S HA 0.610 5.081 4.470 0.001 0.000 0.301 11 S C -0.742 173.968 174.600 0.182 0.000 1.116 11 S CA -0.762 57.495 58.200 0.095 0.000 1.093 11 S CB 0.574 63.787 63.200 0.023 0.000 1.017 11 S HN 0.240 nan 8.310 nan 0.000 0.482 12 F N -0.528 119.399 119.950 -0.040 0.000 2.741 12 F HA 0.762 5.290 4.527 0.001 0.000 0.313 12 F C -1.636 174.117 175.800 -0.079 0.000 1.153 12 F CA -1.366 56.610 58.000 -0.041 0.000 0.931 12 F CB 0.613 39.600 39.000 -0.022 0.000 1.335 12 F HN 0.221 nan 8.300 nan 0.000 0.460 13 V N 2.970 122.896 119.914 0.021 0.000 2.417 13 V HA 0.621 4.741 4.120 0.001 0.000 0.291 13 V C -0.453 175.715 176.094 0.122 0.000 1.024 13 V CA -0.488 61.779 62.300 -0.054 0.000 0.861 13 V CB 1.512 33.316 31.823 -0.031 0.000 0.985 13 V HN 0.910 nan 8.190 nan 0.000 0.436 14 M N 3.603 123.259 119.600 0.093 0.000 2.393 14 M HA 0.539 5.020 4.480 0.001 0.000 0.299 14 M C -0.592 175.807 176.300 0.166 0.000 1.103 14 M CA -0.506 54.927 55.300 0.221 0.000 0.910 14 M CB 2.347 35.217 32.600 0.450 0.000 1.659 14 M HN 0.785 nan 8.290 nan 0.000 0.445 15 E N 3.014 123.302 120.200 0.146 0.000 2.313 15 E HA 0.149 4.500 4.350 0.001 0.000 0.276 15 E C -0.446 176.237 176.600 0.138 0.000 1.031 15 E CA -0.023 56.447 56.400 0.116 0.000 0.857 15 E CB 0.557 30.305 29.700 0.079 0.000 1.040 15 E HN 0.808 nan 8.360 nan 0.000 0.408 16 N N 2.798 121.573 118.700 0.125 0.000 2.725 16 N HA -0.263 4.477 4.740 0.001 0.000 0.251 16 N C -0.996 174.570 175.510 0.092 0.000 1.031 16 N CA 0.646 53.753 53.050 0.095 0.000 0.720 16 N CB -1.282 37.233 38.487 0.047 0.000 0.930 16 N HN 0.418 nan 8.380 nan 0.000 0.543 17 F N 1.893 121.875 119.950 0.054 0.000 2.518 17 F HA 0.115 4.642 4.527 0.001 0.000 0.375 17 F C 0.961 176.754 175.800 -0.012 0.000 1.097 17 F CA -0.681 57.341 58.000 0.036 0.000 1.108 17 F CB 0.047 39.060 39.000 0.022 0.000 1.078 17 F HN 0.148 nan 8.300 nan 0.000 0.564 18 S N 4.102 119.321 115.700 -0.801 0.000 2.608 18 S HA 0.905 5.376 4.470 0.001 0.000 0.291 18 S C -0.410 173.601 174.600 -0.982 0.000 1.146 18 S CA -0.141 57.611 58.200 -0.746 0.000 1.043 18 S CB 1.718 64.647 63.200 -0.453 0.000 1.037 18 S HN 0.890 nan 8.310 nan 0.000 0.520 19 S N 0.349 115.576 115.700 -0.788 0.000 2.588 19 S HA 0.657 5.128 4.470 0.001 0.000 0.269 19 S C -1.887 172.350 174.600 -0.605 0.000 1.157 19 S CA -0.927 56.922 58.200 -0.585 0.000 0.824 19 S CB 0.192 63.177 63.200 -0.358 0.000 1.126 19 S HN 0.698 nan 8.310 nan 0.000 0.464 20 Y N 0.045 120.354 120.300 0.015 0.000 2.457 20 Y HA 0.709 5.260 4.550 0.001 0.000 0.333 20 Y C 0.210 176.175 175.900 0.108 0.000 1.119 20 Y CA -0.455 57.671 58.100 0.043 0.000 1.143 20 Y CB 1.504 39.973 38.460 0.014 0.000 1.230 20 Y HN 0.999 nan 8.280 nan 0.000 0.469 21 H N -0.014 119.163 119.070 0.179 0.000 2.744 21 H HA 0.539 5.096 4.556 0.001 0.000 0.339 21 H C -0.261 175.149 175.328 0.136 0.000 1.004 21 H CA -0.785 55.318 56.048 0.091 0.000 1.257 21 H CB 1.212 31.044 29.762 0.118 0.000 1.552 21 H HN 0.872 nan 8.280 nan 0.000 0.522 22 G N 3.630 112.321 108.800 -0.182 0.000 2.354 22 G HA2 0.355 4.315 3.960 0.001 0.000 0.266 22 G HA3 0.355 4.315 3.960 0.001 0.000 0.266 22 G C -0.549 174.290 174.900 -0.102 0.000 1.242 22 G CA -0.253 44.833 45.100 -0.024 0.000 0.923 22 G HN 0.623 nan 8.290 nan 0.000 0.476 23 T N 2.537 117.144 114.554 0.087 0.000 2.855 23 T HA 0.424 4.774 4.350 0.001 0.000 0.281 23 T C 0.287 175.087 174.700 0.167 0.000 1.007 23 T CA -0.614 61.580 62.100 0.156 0.000 1.009 23 T CB 1.794 70.796 68.868 0.222 0.000 0.983 23 T HN 0.355 nan 8.240 nan 0.000 0.455 24 K N 2.578 123.082 120.400 0.175 0.000 2.107 24 K HA 0.421 4.742 4.320 0.001 0.000 0.251 24 K C -2.555 174.244 176.600 0.331 0.000 1.012 24 K CA -1.986 54.435 56.287 0.224 0.000 0.920 24 K CB 0.089 32.695 32.500 0.176 0.000 1.033 24 K HN 0.237 nan 8.250 nan 0.000 0.478 25 P HA 0.023 nan 4.420 nan 0.000 0.265 25 P C 0.100 177.504 177.300 0.174 0.000 1.193 25 P CA 1.036 64.244 63.100 0.181 0.000 0.765 25 P CB 0.593 32.373 31.700 0.134 0.000 0.823 26 G N 1.628 110.457 108.800 0.048 0.000 2.176 26 G HA2 -0.306 3.654 3.960 0.001 0.000 0.253 26 G HA3 -0.306 3.654 3.960 0.001 0.000 0.253 26 G C 0.363 175.061 174.900 -0.336 0.000 0.979 26 G CA -0.017 44.987 45.100 -0.160 0.000 0.641 26 G HN 0.532 nan 8.290 nan 0.000 0.530 27 Y N -1.138 119.198 120.300 0.060 0.000 2.448 27 Y HA 0.327 4.877 4.550 0.001 0.000 0.257 27 Y C 2.423 178.360 175.900 0.063 0.000 1.089 27 Y CA 0.454 58.595 58.100 0.068 0.000 1.245 27 Y CB 0.250 38.771 38.460 0.100 0.000 1.282 27 Y HN 0.121 nan 8.280 nan 0.000 0.529 28 V N 0.579 120.605 119.914 0.186 0.000 2.317 28 V HA -0.335 3.785 4.120 0.001 0.000 0.251 28 V C 1.711 177.850 176.094 0.074 0.000 1.065 28 V CA 2.459 64.827 62.300 0.114 0.000 1.049 28 V CB -0.241 31.616 31.823 0.056 0.000 0.651 28 V HN 0.398 nan 8.190 nan 0.000 0.450 29 D N -0.168 120.261 120.400 0.047 0.000 2.137 29 D HA -0.071 4.569 4.640 0.001 0.000 0.202 29 D C 2.447 178.763 176.300 0.026 0.000 0.970 29 D CA 1.633 55.645 54.000 0.021 0.000 0.837 29 D CB -0.182 40.618 40.800 -0.000 0.000 0.981 29 D HN 0.598 nan 8.370 nan 0.000 0.475 30 S N 0.667 116.389 115.700 0.037 0.000 2.402 30 S HA -0.098 4.372 4.470 0.001 0.000 0.229 30 S C 2.144 176.780 174.600 0.059 0.000 1.021 30 S CA 0.298 58.522 58.200 0.041 0.000 0.974 30 S CB -0.499 62.727 63.200 0.043 0.000 0.800 30 S HN 0.259 nan 8.310 nan 0.000 0.484 31 I N 1.199 121.827 120.570 0.098 0.000 2.756 31 I HA -0.110 4.061 4.170 0.001 0.000 0.262 31 I C 2.098 178.224 176.117 0.016 0.000 1.225 31 I CA 0.933 62.278 61.300 0.075 0.000 1.472 31 I CB -0.143 37.939 38.000 0.137 0.000 1.094 31 I HN 0.381 nan 8.210 nan 0.000 0.454 32 Q N -0.028 119.781 119.800 0.015 0.000 2.451 32 Q HA -0.093 4.248 4.340 0.001 0.000 0.206 32 Q C 1.524 177.510 176.000 -0.023 0.000 0.947 32 Q CA 0.487 56.284 55.803 -0.009 0.000 0.937 32 Q CB 0.218 28.953 28.738 -0.005 0.000 1.025 32 Q HN 0.405 nan 8.270 nan 0.000 0.511 33 K N -0.063 120.327 120.400 -0.018 0.000 2.426 33 K HA 0.143 4.463 4.320 0.001 0.000 0.193 33 K C 0.233 176.808 176.600 -0.042 0.000 1.028 33 K CA 0.338 56.609 56.287 -0.025 0.000 1.047 33 K CB 0.946 33.437 32.500 -0.015 0.000 0.821 33 K HN 0.183 nan 8.250 nan 0.000 0.513 34 G N 0.690 109.454 108.800 -0.061 0.000 2.312 34 G HA2 0.055 4.015 3.960 0.001 0.000 0.347 34 G HA3 0.055 4.015 3.960 0.001 0.000 0.347 34 G C -1.572 173.247 174.900 -0.135 0.000 1.564 34 G CA -1.100 43.943 45.100 -0.095 0.000 0.981 34 G HN -0.092 nan 8.290 nan 0.000 0.678 35 I N 0.948 121.385 120.570 -0.221 0.000 2.342 35 I HA 0.611 4.782 4.170 0.001 0.000 0.291 35 I C 0.325 176.359 176.117 -0.137 0.000 1.010 35 I CA -0.134 60.967 61.300 -0.333 0.000 1.308 35 I CB 1.128 38.700 38.000 -0.713 0.000 1.400 35 I HN 0.749 nan 8.210 nan 0.000 0.488 36 Q N 5.082 124.843 119.800 -0.066 0.000 2.353 36 Q HA 0.267 4.607 4.340 0.001 0.000 0.275 36 Q C -0.878 174.893 176.000 -0.381 0.000 1.029 36 Q CA -0.755 54.983 55.803 -0.108 0.000 0.848 36 Q CB 2.075 30.749 28.738 -0.108 0.000 1.390 36 Q HN 0.501 nan 8.270 nan 0.000 0.401 37 K N 4.038 123.977 120.400 -0.769 0.000 2.412 37 K HA 0.229 4.550 4.320 0.001 0.000 0.284 37 K C -2.151 174.030 176.600 -0.698 0.000 1.046 37 K CA -1.182 54.211 56.287 -1.490 0.000 0.999 37 K CB 0.270 31.953 32.500 -1.361 0.000 0.941 37 K HN 0.488 nan 8.250 nan 0.000 0.474 38 P HA -0.030 nan 4.420 nan 0.000 0.266 38 P C -0.001 177.184 177.300 -0.192 0.000 1.193 38 P CA 0.141 63.115 63.100 -0.209 0.000 0.770 38 P CB 0.545 32.192 31.700 -0.088 0.000 0.836 39 K N 0.357 120.690 120.400 -0.112 0.000 2.209 39 K HA -0.015 4.306 4.320 0.001 0.000 0.204 39 K C 0.678 177.239 176.600 -0.065 0.000 1.048 39 K CA 1.105 57.339 56.287 -0.088 0.000 0.940 39 K CB -0.045 32.422 32.500 -0.054 0.000 0.729 39 K HN 0.589 nan 8.250 nan 0.000 0.451 40 S N -1.608 114.065 115.700 -0.043 0.000 2.720 40 S HA 0.775 5.245 4.470 0.001 0.000 0.287 40 S C 0.110 174.707 174.600 -0.005 0.000 1.168 40 S CA -0.569 57.619 58.200 -0.021 0.000 0.832 40 S CB 2.191 65.389 63.200 -0.005 0.000 1.166 40 S HN 0.372 nan 8.310 nan 0.000 0.493 41 G N 0.567 109.374 108.800 0.011 0.000 2.416 41 G HA2 -0.026 3.935 3.960 0.001 0.000 0.203 41 G HA3 -0.026 3.935 3.960 0.001 0.000 0.203 41 G C 0.407 175.333 174.900 0.044 0.000 1.227 41 G CA 0.554 45.673 45.100 0.032 0.000 1.041 41 G HN 1.825 nan 8.290 nan 0.000 0.546 42 T N -2.477 112.122 114.554 0.074 0.000 3.086 42 T HA 0.358 4.708 4.350 0.001 0.000 0.250 42 T C 0.981 175.780 174.700 0.164 0.000 1.074 42 T CA 1.248 63.405 62.100 0.095 0.000 0.988 42 T CB 0.030 68.960 68.868 0.103 0.000 0.988 42 T HN 1.330 nan 8.240 nan 0.000 0.530 43 Q N 0.889 120.805 119.800 0.193 0.000 2.406 43 Q HA -0.202 4.138 4.340 0.001 0.000 0.339 43 Q C 1.266 177.644 176.000 0.629 0.000 1.337 43 Q CA 0.614 56.642 55.803 0.376 0.000 0.985 43 Q CB -1.979 26.886 28.738 0.211 0.000 1.216 43 Q HN 0.931 nan 8.270 nan 0.000 0.415 44 G N -0.873 108.176 108.800 0.416 0.000 2.317 44 G HA2 -0.312 3.649 3.960 0.001 0.000 0.227 44 G HA3 -0.312 3.649 3.960 0.001 0.000 0.227 44 G C 0.040 174.989 174.900 0.081 0.000 1.042 44 G CA 0.053 45.321 45.100 0.281 0.000 0.623 44 G HN 0.496 nan 8.290 nan 0.000 0.509 45 N N -1.757 117.061 118.700 0.197 0.000 2.504 45 N HA 0.288 5.029 4.740 0.001 0.000 0.268 45 N C 0.360 175.973 175.510 0.172 0.000 1.184 45 N CA -0.068 53.084 53.050 0.169 0.000 0.875 45 N CB 1.223 39.880 38.487 0.284 0.000 1.630 45 N HN 0.100 nan 8.380 nan 0.000 0.486 46 Y N 1.514 121.838 120.300 0.039 0.000 2.274 46 Y HA -0.083 4.467 4.550 0.001 0.000 0.290 46 Y C 0.481 176.370 175.900 -0.018 0.000 1.145 46 Y CA 1.497 59.598 58.100 0.003 0.000 1.203 46 Y CB 0.105 38.548 38.460 -0.028 0.000 0.984 46 Y HN 0.464 nan 8.280 nan 0.000 0.533 47 D N 0.425 120.881 120.400 0.093 0.000 2.274 47 D HA 0.046 4.686 4.640 0.001 0.000 0.239 47 D C 0.340 176.706 176.300 0.109 0.000 1.104 47 D CA -0.197 53.830 54.000 0.045 0.000 0.840 47 D CB 0.973 41.973 40.800 0.333 0.000 1.100 47 D HN 0.236 nan 8.370 nan 0.000 0.477 48 D N 2.564 122.975 120.400 0.019 0.000 2.221 48 D HA -0.158 4.483 4.640 0.001 0.000 0.204 48 D C 0.995 177.301 176.300 0.009 0.000 0.982 48 D CA 0.806 54.824 54.000 0.031 0.000 0.857 48 D CB 0.282 41.083 40.800 0.003 0.000 0.934 48 D HN 0.545 nan 8.370 nan 0.000 0.475 49 D N -0.685 119.683 120.400 -0.052 0.000 2.178 49 D HA -0.124 4.517 4.640 0.001 0.000 0.201 49 D C 1.351 177.379 176.300 -0.453 0.000 0.980 49 D CA 0.704 54.520 54.000 -0.306 0.000 0.842 49 D CB -0.142 40.369 40.800 -0.481 0.000 0.948 49 D HN 0.439 nan 8.370 nan 0.000 0.472 50 W N 1.221 122.579 121.300 0.096 0.000 3.220 50 W HA 0.162 4.823 4.660 0.001 0.000 0.328 50 W C 0.509 177.141 176.519 0.189 0.000 1.205 50 W CA -0.616 56.807 57.345 0.129 0.000 1.773 50 W CB 0.451 30.008 29.460 0.161 0.000 1.086 50 W HN -0.379 nan 8.180 nan 0.000 0.622 51 K N 1.228 121.830 120.400 0.337 0.000 2.448 51 K HA 0.430 4.750 4.320 0.001 0.000 0.278 51 K C 0.490 177.250 176.600 0.266 0.000 1.009 51 K CA 0.479 56.993 56.287 0.378 0.000 0.995 51 K CB 0.501 33.214 32.500 0.354 0.000 0.917 51 K HN 0.071 nan 8.250 nan 0.000 0.481 52 G N 1.742 110.604 108.800 0.102 0.000 2.328 52 G HA2 0.199 4.159 3.960 0.001 0.000 0.295 52 G HA3 0.199 4.159 3.960 0.001 0.000 0.295 52 G C -2.083 172.240 174.900 -0.961 0.000 1.413 52 G CA -0.998 43.719 45.100 -0.640 0.000 0.817 52 G HN 0.372 nan 8.290 nan 0.000 0.546 53 F N 1.017 120.053 119.950 -1.523 0.000 2.427 53 F HA 0.735 5.263 4.527 0.001 0.000 0.352 53 F C -0.756 174.728 175.800 -0.527 0.000 1.100 53 F CA -1.115 56.216 58.000 -1.115 0.000 1.191 53 F CB 0.540 38.914 39.000 -1.044 0.000 1.128 53 F HN 0.354 nan 8.300 nan 0.000 0.533 54 Y N 3.707 123.442 120.300 -0.941 0.000 2.387 54 Y HA 0.538 5.089 4.550 0.001 0.000 0.336 54 Y C 0.280 175.844 175.900 -0.559 0.000 1.067 54 Y CA -0.396 57.369 58.100 -0.559 0.000 1.114 54 Y CB 1.709 39.935 38.460 -0.391 0.000 1.208 54 Y HN 0.667 nan 8.280 nan 0.000 0.458 55 S N 0.173 115.790 115.700 -0.138 0.000 2.794 55 S HA 0.853 5.323 4.470 0.001 0.000 0.299 55 S C -0.770 173.956 174.600 0.210 0.000 1.179 55 S CA -0.875 57.346 58.200 0.035 0.000 0.838 55 S CB 2.330 65.568 63.200 0.062 0.000 1.206 55 S HN 0.588 nan 8.310 nan 0.000 0.523 56 T N -0.625 114.097 114.554 0.279 0.000 2.843 56 T HA 0.413 4.764 4.350 0.001 0.000 0.302 56 T C -0.837 174.087 174.700 0.374 0.000 1.232 56 T CA -0.182 62.064 62.100 0.244 0.000 1.009 56 T CB 1.495 70.394 68.868 0.051 0.000 1.254 56 T HN 0.777 nan 8.240 nan 0.000 0.504 57 D N 1.351 121.955 120.400 0.340 0.000 2.349 57 D HA 0.014 4.655 4.640 0.001 0.000 0.215 57 D C 0.364 176.839 176.300 0.291 0.000 1.016 57 D CA 0.130 54.367 54.000 0.396 0.000 0.870 57 D CB 0.039 41.072 40.800 0.388 0.000 0.917 57 D HN 0.351 nan 8.370 nan 0.000 0.524 58 N N 1.404 120.180 118.700 0.126 0.000 2.446 58 N HA 0.024 4.765 4.740 0.001 0.000 0.265 58 N C 1.081 176.489 175.510 -0.170 0.000 0.975 58 N CA -0.338 52.698 53.050 -0.025 0.000 0.928 58 N CB 1.632 40.057 38.487 -0.102 0.000 1.160 58 N HN 0.092 nan 8.380 nan 0.000 0.495 59 K N 2.970 123.018 120.400 -0.587 0.000 2.360 59 K HA -0.133 4.188 4.320 0.001 0.000 0.201 59 K C 0.359 176.686 176.600 -0.456 0.000 1.046 59 K CA 1.204 56.995 56.287 -0.826 0.000 0.945 59 K CB -0.164 31.496 32.500 -1.401 0.000 0.750 59 K HN 0.464 nan 8.250 nan 0.000 0.464 60 Y N 2.139 122.358 120.300 -0.135 0.000 2.395 60 Y HA -0.017 4.533 4.550 0.001 0.000 0.293 60 Y C 1.884 177.752 175.900 -0.054 0.000 1.123 60 Y CA 0.757 58.812 58.100 -0.075 0.000 1.227 60 Y CB -0.086 38.274 38.460 -0.168 0.000 1.012 60 Y HN 0.138 nan 8.280 nan 0.000 0.552 61 D N -0.274 120.109 120.400 -0.028 0.000 2.162 61 D HA -0.049 4.591 4.640 0.001 0.000 0.203 61 D C 2.259 178.585 176.300 0.044 0.000 0.967 61 D CA 1.038 54.962 54.000 -0.126 0.000 0.840 61 D CB -0.088 40.331 40.800 -0.636 0.000 0.972 61 D HN 0.310 nan 8.370 nan 0.000 0.482 62 A N 1.829 124.691 122.820 0.072 0.000 1.873 62 A HA -0.177 4.144 4.320 0.001 0.000 0.218 62 A C 2.387 180.098 177.584 0.211 0.000 1.193 62 A CA 2.382 54.535 52.037 0.192 0.000 0.629 62 A CB -0.872 18.217 19.000 0.148 0.000 0.826 62 A HN 0.234 nan 8.150 nan 0.000 0.447 63 A N -0.775 122.160 122.820 0.191 0.000 2.093 63 A HA 0.017 4.337 4.320 0.001 0.000 0.222 63 A C 2.176 179.795 177.584 0.059 0.000 1.162 63 A CA 1.936 54.113 52.037 0.232 0.000 0.655 63 A CB -1.227 18.006 19.000 0.389 0.000 0.805 63 A HN 0.925 nan 8.150 nan 0.000 0.461 64 G N -3.139 105.666 108.800 0.009 0.000 2.848 64 G HA2 0.098 4.059 3.960 0.001 0.000 0.208 64 G HA3 0.098 4.059 3.960 0.001 0.000 0.208 64 G C 0.811 175.561 174.900 -0.250 0.000 1.152 64 G CA 0.515 45.528 45.100 -0.145 0.000 0.789 64 G HN 0.590 nan 8.290 nan 0.000 0.531 65 Y N 0.553 120.840 120.300 -0.021 0.000 2.555 65 Y HA 0.164 4.714 4.550 0.001 0.000 0.259 65 Y C 2.319 178.191 175.900 -0.045 0.000 1.179 65 Y CA 0.160 58.227 58.100 -0.055 0.000 1.230 65 Y CB 0.737 39.126 38.460 -0.118 0.000 1.146 65 Y HN 0.244 nan 8.280 nan 0.000 0.526 66 S N -1.832 113.925 115.700 0.096 0.000 2.548 66 S HA 0.112 4.582 4.470 0.001 0.000 0.215 66 S C 0.365 175.011 174.600 0.077 0.000 0.976 66 S CA -0.195 58.072 58.200 0.112 0.000 0.908 66 S CB -0.486 62.839 63.200 0.207 0.000 0.781 66 S HN -0.050 nan 8.310 nan 0.000 0.519 67 V N 3.587 123.511 119.914 0.018 0.000 2.530 67 V HA 0.234 4.355 4.120 0.001 0.000 0.282 67 V C 0.268 176.387 176.094 0.042 0.000 1.048 67 V CA -0.863 61.444 62.300 0.011 0.000 0.997 67 V CB 0.639 32.442 31.823 -0.032 0.000 0.987 67 V HN 0.386 nan 8.190 nan 0.000 0.477 68 D N 4.299 124.735 120.400 0.060 0.000 2.793 68 D HA -0.166 4.474 4.640 0.001 0.000 0.230 68 D C 1.269 177.603 176.300 0.058 0.000 1.139 68 D CA 0.877 54.921 54.000 0.075 0.000 0.838 68 D CB 0.178 41.020 40.800 0.070 0.000 1.149 68 D HN 0.617 nan 8.370 nan 0.000 0.526 69 N N 2.936 121.674 118.700 0.064 0.000 2.289 69 N HA -0.153 4.587 4.740 0.001 0.000 0.184 69 N C 0.873 176.411 175.510 0.046 0.000 1.016 69 N CA 0.712 53.792 53.050 0.050 0.000 0.872 69 N CB 0.214 38.732 38.487 0.052 0.000 0.973 69 N HN 0.595 nan 8.380 nan 0.000 0.433 70 E N -0.209 120.024 120.200 0.055 0.000 2.274 70 E HA 0.010 4.361 4.350 0.001 0.000 0.194 70 E C -0.150 176.477 176.600 0.044 0.000 0.996 70 E CA 0.542 56.972 56.400 0.049 0.000 0.840 70 E CB 0.213 29.945 29.700 0.054 0.000 0.772 70 E HN 0.246 nan 8.360 nan 0.000 0.491 71 N N 0.206 118.932 118.700 0.044 0.000 2.726 71 N HA 0.080 4.820 4.740 0.001 0.000 0.253 71 N C -2.260 173.272 175.510 0.037 0.000 1.530 71 N CA -0.800 52.275 53.050 0.042 0.000 0.772 71 N CB 1.416 39.930 38.487 0.045 0.000 1.220 71 N HN -0.002 nan 8.380 nan 0.000 0.508 72 P HA -0.079 nan 4.420 nan 0.000 0.220 72 P C 1.296 178.610 177.300 0.023 0.000 1.148 72 P CA 0.779 63.891 63.100 0.019 0.000 0.803 72 P CB 0.774 32.480 31.700 0.010 0.000 0.782 73 L N -0.459 120.784 121.223 0.033 0.000 2.249 73 L HA 0.034 4.374 4.340 0.001 0.000 0.207 73 L C 2.356 179.255 176.870 0.048 0.000 1.090 73 L CA 1.707 56.572 54.840 0.042 0.000 0.802 73 L CB -0.542 41.543 42.059 0.044 0.000 0.947 73 L HN 0.126 nan 8.230 nan 0.000 0.453 74 S N -1.450 114.278 115.700 0.045 0.000 2.649 74 S HA 0.184 4.655 4.470 0.001 0.000 0.246 74 S C 1.162 175.787 174.600 0.042 0.000 1.057 74 S CA 0.138 58.365 58.200 0.045 0.000 1.051 74 S CB -0.024 63.206 63.200 0.050 0.000 1.018 74 S HN 0.188 nan 8.310 nan 0.000 0.569 75 G N 2.417 111.241 108.800 0.040 0.000 2.855 75 G HA2 0.287 4.248 3.960 0.001 0.000 0.248 75 G HA3 0.287 4.248 3.960 0.001 0.000 0.248 75 G C -0.303 174.618 174.900 0.035 0.000 1.243 75 G CA -0.253 44.871 45.100 0.041 0.000 0.881 75 G HN 0.269 nan 8.290 nan 0.000 0.598 76 K N -0.304 120.123 120.400 0.044 0.000 2.154 76 K HA 0.490 4.810 4.320 0.001 0.000 0.264 76 K C 0.365 176.991 176.600 0.043 0.000 1.008 76 K CA -0.239 56.076 56.287 0.047 0.000 0.937 76 K CB 1.449 33.988 32.500 0.065 0.000 1.002 76 K HN 0.543 nan 8.250 nan 0.000 0.469 77 A N 1.627 124.467 122.820 0.034 0.000 2.290 77 A HA 0.544 4.865 4.320 0.001 0.000 0.310 77 A C 0.997 178.699 177.584 0.196 0.000 1.202 77 A CA -0.025 52.037 52.037 0.041 0.000 0.837 77 A CB 0.830 19.719 19.000 -0.185 0.000 1.139 77 A HN 0.727 nan 8.150 nan 0.000 0.509 78 G N 1.621 110.553 108.800 0.219 0.000 2.583 78 G HA2 0.482 4.443 3.960 0.001 0.000 0.215 78 G HA3 0.482 4.443 3.960 0.001 0.000 0.215 78 G C 0.653 175.685 174.900 0.219 0.000 1.481 78 G CA 0.759 45.981 45.100 0.205 0.000 0.948 78 G HN 1.637 nan 8.290 nan 0.000 0.511 79 G N -2.350 106.549 108.800 0.165 0.000 2.494 79 G HA2 0.471 4.431 3.960 0.001 0.000 0.308 79 G HA3 0.471 4.431 3.960 0.001 0.000 0.308 79 G C -2.176 172.709 174.900 -0.024 0.000 1.263 79 G CA 0.094 45.130 45.100 -0.107 0.000 0.840 79 G HN 0.813 nan 8.290 nan 0.000 0.479 80 V N 0.601 120.423 119.914 -0.152 0.000 2.623 80 V HA 0.657 4.778 4.120 0.001 0.000 0.304 80 V C 0.007 176.123 176.094 0.037 0.000 1.054 80 V CA -0.608 61.686 62.300 -0.010 0.000 0.882 80 V CB 1.286 33.069 31.823 -0.067 0.000 1.002 80 V HN 1.268 nan 8.190 nan 0.000 0.424 81 V N 1.784 121.792 119.914 0.157 0.000 2.769 81 V HA 0.751 4.872 4.120 0.001 0.000 0.312 81 V C -0.485 175.717 176.094 0.180 0.000 1.058 81 V CA -1.032 61.352 62.300 0.140 0.000 0.952 81 V CB 1.856 33.752 31.823 0.121 0.000 1.019 81 V HN 0.871 nan 8.190 nan 0.000 0.445 82 K N 2.377 122.816 120.400 0.065 0.000 2.206 82 K HA 0.742 5.062 4.320 0.001 0.000 0.264 82 K C -0.876 175.630 176.600 -0.156 0.000 0.967 82 K CA -0.665 55.535 56.287 -0.144 0.000 0.844 82 K CB 1.869 34.267 32.500 -0.171 0.000 1.099 82 K HN 1.011 nan 8.250 nan 0.000 0.441 83 V N 0.564 120.345 119.914 -0.223 0.000 2.459 83 V HA 0.579 4.700 4.120 0.001 0.000 0.295 83 V C -0.660 175.249 176.094 -0.307 0.000 1.029 83 V CA -0.551 61.622 62.300 -0.212 0.000 0.874 83 V CB 1.508 33.258 31.823 -0.122 0.000 0.985 83 V HN 0.739 nan 8.190 nan 0.000 0.438 84 T N 4.496 118.888 114.554 -0.271 0.000 2.812 84 T HA 0.576 4.927 4.350 0.001 0.000 0.282 84 T C -1.036 173.564 174.700 -0.166 0.000 0.990 84 T CA -0.100 61.869 62.100 -0.220 0.000 0.960 84 T CB 0.958 69.739 68.868 -0.145 0.000 0.948 84 T HN 0.603 nan 8.240 nan 0.000 0.438 85 Y N 4.949 125.218 120.300 -0.052 0.000 2.336 85 Y HA 0.333 4.883 4.550 0.001 0.000 0.335 85 Y C -1.704 174.199 175.900 0.006 0.000 1.046 85 Y CA -2.068 56.032 58.100 0.000 0.000 1.198 85 Y CB 0.880 39.372 38.460 0.054 0.000 1.182 85 Y HN 0.393 nan 8.280 nan 0.000 0.502 86 P HA 0.247 nan 4.420 nan 0.000 0.274 86 P C 0.486 177.847 177.300 0.101 0.000 1.231 86 P CA 0.528 63.685 63.100 0.096 0.000 0.790 86 P CB 1.488 33.224 31.700 0.060 0.000 0.951 87 G N 1.452 110.294 108.800 0.071 0.000 2.525 87 G HA2 -0.204 3.756 3.960 0.001 0.000 0.248 87 G HA3 -0.204 3.756 3.960 0.001 0.000 0.248 87 G C -1.313 173.623 174.900 0.059 0.000 1.238 87 G CA -0.436 44.697 45.100 0.055 0.000 0.926 87 G HN 0.590 nan 8.290 nan 0.000 0.574 88 L N 1.522 122.761 121.223 0.027 0.000 2.282 88 L HA 0.709 5.049 4.340 0.001 0.000 0.288 88 L C 0.720 177.554 176.870 -0.060 0.000 1.033 88 L CA -0.253 54.589 54.840 0.004 0.000 0.807 88 L CB 1.182 43.238 42.059 -0.006 0.000 1.209 88 L HN 0.763 nan 8.230 nan 0.000 0.423 89 T N 2.320 116.818 114.554 -0.094 0.000 2.841 89 T HA 0.449 4.800 4.350 0.001 0.000 0.283 89 T C -0.471 174.041 174.700 -0.312 0.000 1.000 89 T CA -0.795 61.159 62.100 -0.243 0.000 0.977 89 T CB 2.045 70.741 68.868 -0.286 0.000 0.979 89 T HN 0.226 nan 8.240 nan 0.000 0.446 90 K N 2.458 122.668 120.400 -0.316 0.000 2.234 90 K HA 0.532 4.853 4.320 0.001 0.000 0.277 90 K C -1.124 175.204 176.600 -0.454 0.000 1.038 90 K CA -0.691 55.395 56.287 -0.335 0.000 0.888 90 K CB 0.558 32.951 32.500 -0.177 0.000 1.091 90 K HN 0.366 nan 8.250 nan 0.000 0.467 91 V N 6.142 125.634 119.914 -0.703 0.000 2.383 91 V HA 0.379 4.500 4.120 0.001 0.000 0.275 91 V C -0.692 175.179 176.094 -0.372 0.000 1.036 91 V CA -0.890 61.008 62.300 -0.670 0.000 0.889 91 V CB 1.118 32.260 31.823 -1.136 0.000 0.985 91 V HN 0.662 nan 8.190 nan 0.000 0.459 92 L N 5.895 127.021 121.223 -0.162 0.000 2.324 92 L HA 0.735 5.075 4.340 0.001 0.000 0.274 92 L C 0.466 177.327 176.870 -0.015 0.000 1.012 92 L CA -0.103 54.696 54.840 -0.068 0.000 0.859 92 L CB 1.078 43.130 42.059 -0.012 0.000 1.224 92 L HN 0.697 nan 8.230 nan 0.000 0.429 93 A N 5.941 128.762 122.820 0.003 0.000 2.454 93 A HA 0.535 4.856 4.320 0.001 0.000 0.260 93 A C -0.404 177.199 177.584 0.032 0.000 1.106 93 A CA -0.214 51.843 52.037 0.034 0.000 0.780 93 A CB -0.218 18.819 19.000 0.062 0.000 1.044 93 A HN 0.711 nan 8.150 nan 0.000 0.498 94 L N 2.599 123.845 121.223 0.039 0.000 2.357 94 L HA 0.362 4.702 4.340 0.001 0.000 0.273 94 L C 1.249 178.141 176.870 0.037 0.000 1.080 94 L CA -0.354 54.515 54.840 0.048 0.000 0.803 94 L CB 1.147 43.260 42.059 0.090 0.000 1.174 94 L HN 0.805 nan 8.230 nan 0.000 0.443 95 K N 1.128 121.551 120.400 0.039 0.000 2.323 95 K HA 0.133 4.453 4.320 0.001 0.000 0.197 95 K C 0.023 176.643 176.600 0.034 0.000 1.043 95 K CA 0.358 56.664 56.287 0.033 0.000 0.997 95 K CB 0.665 33.185 32.500 0.033 0.000 0.807 95 K HN 0.559 nan 8.250 nan 0.000 0.497 96 V N -0.698 119.247 119.914 0.052 0.000 3.001 96 V HA 0.360 4.481 4.120 0.001 0.000 0.314 96 V C -1.003 175.143 176.094 0.087 0.000 1.099 96 V CA -0.984 61.353 62.300 0.062 0.000 0.989 96 V CB 1.937 33.808 31.823 0.079 0.000 1.040 96 V HN 0.148 nan 8.190 nan 0.000 0.434 97 D N 0.780 121.221 120.400 0.070 0.000 2.772 97 D HA 0.130 4.771 4.640 0.001 0.000 0.272 97 D C -0.189 176.246 176.300 0.225 0.000 1.314 97 D CA -0.154 53.876 54.000 0.049 0.000 0.835 97 D CB -0.100 40.578 40.800 -0.203 0.000 1.080 97 D HN 0.538 nan 8.370 nan 0.000 0.482 98 N N 1.000 119.876 118.700 0.294 0.000 2.589 98 N HA 0.274 5.015 4.740 0.001 0.000 0.232 98 N C 1.164 176.905 175.510 0.384 0.000 1.015 98 N CA -0.015 53.235 53.050 0.333 0.000 0.931 98 N CB 1.385 40.001 38.487 0.216 0.000 1.150 98 N HN 0.137 nan 8.380 nan 0.000 0.512 99 A N 3.910 127.065 122.820 0.558 0.000 1.915 99 A HA -0.230 4.090 4.320 0.001 0.000 0.220 99 A C 1.891 179.504 177.584 0.050 0.000 1.198 99 A CA 1.438 53.556 52.037 0.134 0.000 0.647 99 A CB -0.370 18.521 19.000 -0.182 0.000 0.825 99 A HN 0.695 nan 8.150 nan 0.000 0.456 100 E N -0.729 119.531 120.200 0.100 0.000 2.033 100 E HA -0.180 4.171 4.350 0.001 0.000 0.199 100 E C 2.223 178.856 176.600 0.055 0.000 1.011 100 E CA 1.951 58.388 56.400 0.061 0.000 0.815 100 E CB -1.057 28.689 29.700 0.077 0.000 0.755 100 E HN 0.647 nan 8.360 nan 0.000 0.451 101 T N 1.827 116.431 114.554 0.084 0.000 2.759 101 T HA -0.109 4.242 4.350 0.001 0.000 0.269 101 T C 2.102 176.836 174.700 0.056 0.000 1.042 101 T CA 1.025 63.168 62.100 0.072 0.000 1.140 101 T CB -0.225 68.696 68.868 0.089 0.000 0.864 101 T HN 0.133 nan 8.240 nan 0.000 0.455 102 I N 0.652 121.260 120.570 0.063 0.000 2.226 102 I HA -0.204 3.967 4.170 0.001 0.000 0.245 102 I C 2.524 178.642 176.117 0.002 0.000 1.100 102 I CA 1.445 62.764 61.300 0.031 0.000 1.374 102 I CB -0.328 37.692 38.000 0.034 0.000 1.057 102 I HN 0.242 nan 8.210 nan 0.000 0.413 103 K N 0.815 121.210 120.400 -0.007 0.000 2.057 103 K HA -0.167 4.154 4.320 0.001 0.000 0.206 103 K C 2.172 178.788 176.600 0.026 0.000 1.050 103 K CA 1.244 57.531 56.287 0.001 0.000 0.935 103 K CB -0.079 32.410 32.500 -0.019 0.000 0.715 103 K HN 0.143 nan 8.250 nan 0.000 0.439 104 K N 0.878 121.294 120.400 0.026 0.000 2.002 104 K HA -0.123 4.197 4.320 0.001 0.000 0.209 104 K C 2.075 178.698 176.600 0.038 0.000 1.048 104 K CA 1.331 57.636 56.287 0.031 0.000 0.930 104 K CB 0.106 32.624 32.500 0.029 0.000 0.714 104 K HN 0.034 nan 8.250 nan 0.000 0.438 105 E N 0.433 120.655 120.200 0.036 0.000 2.106 105 E HA -0.099 4.252 4.350 0.001 0.000 0.192 105 E C 1.748 178.377 176.600 0.047 0.000 0.984 105 E CA 0.865 57.288 56.400 0.037 0.000 0.806 105 E CB 0.020 29.738 29.700 0.030 0.000 0.750 105 E HN 0.299 nan 8.360 nan 0.000 0.458 106 L N 0.045 121.293 121.223 0.042 0.000 2.599 106 L HA 0.105 4.446 4.340 0.001 0.000 0.230 106 L C 0.756 177.730 176.870 0.174 0.000 1.141 106 L CA 0.426 55.311 54.840 0.074 0.000 0.877 106 L CB -0.505 41.524 42.059 -0.050 0.000 1.009 106 L HN 0.187 nan 8.230 nan 0.000 0.447 107 G N 1.474 110.341 108.800 0.111 0.000 2.338 107 G HA2 -0.274 3.686 3.960 0.001 0.000 0.296 107 G HA3 -0.274 3.686 3.960 0.001 0.000 0.296 107 G C -0.011 174.959 174.900 0.117 0.000 1.040 107 G CA 0.153 45.313 45.100 0.100 0.000 1.004 107 G HN 0.282 nan 8.290 nan 0.000 0.509 108 L N -0.366 120.922 121.223 0.108 0.000 2.376 108 L HA 0.698 5.039 4.340 0.001 0.000 0.267 108 L C 1.277 178.183 176.870 0.059 0.000 1.035 108 L CA -0.650 54.257 54.840 0.111 0.000 0.800 108 L CB 1.509 43.635 42.059 0.112 0.000 1.290 108 L HN 0.291 nan 8.230 nan 0.000 0.462 109 S N 0.254 115.982 115.700 0.046 0.000 2.505 109 S HA 0.223 4.693 4.470 0.001 0.000 0.276 109 S C 0.469 175.072 174.600 0.004 0.000 1.274 109 S CA -0.508 57.706 58.200 0.023 0.000 1.053 109 S CB 0.218 63.430 63.200 0.019 0.000 0.919 109 S HN 0.481 nan 8.310 nan 0.000 0.490 110 L N 4.803 126.027 121.223 0.002 0.000 2.627 110 L HA 0.180 4.520 4.340 0.001 0.000 0.232 110 L C 1.879 178.743 176.870 -0.011 0.000 1.150 110 L CA 0.373 55.209 54.840 -0.007 0.000 0.917 110 L CB -0.112 41.945 42.059 -0.003 0.000 1.104 110 L HN 0.691 nan 8.230 nan 0.000 0.445 111 T N -1.869 112.679 114.554 -0.009 0.000 3.001 111 T HA 0.159 4.509 4.350 0.001 0.000 0.251 111 T C 0.529 175.221 174.700 -0.013 0.000 1.040 111 T CA 0.153 62.248 62.100 -0.008 0.000 0.985 111 T CB 0.326 69.191 68.868 -0.004 0.000 1.011 111 T HN 0.029 nan 8.240 nan 0.000 0.509 112 E N 1.963 122.151 120.200 -0.020 0.000 2.207 112 E HA 0.396 4.746 4.350 0.001 0.000 0.270 112 E C -2.779 173.787 176.600 -0.056 0.000 0.927 112 E CA -3.153 53.230 56.400 -0.028 0.000 0.799 112 E CB 1.157 30.844 29.700 -0.022 0.000 1.172 112 E HN -0.012 nan 8.360 nan 0.000 0.404 113 P HA -0.049 nan 4.420 nan 0.000 0.264 113 P C 0.954 178.154 177.300 -0.167 0.000 1.193 113 P CA -0.154 62.884 63.100 -0.103 0.000 0.763 113 P CB 0.503 32.163 31.700 -0.066 0.000 0.810 114 L N 4.468 125.530 121.223 -0.267 0.000 1.956 114 L HA -0.216 4.125 4.340 0.001 0.000 0.216 114 L C 1.798 178.440 176.870 -0.379 0.000 1.073 114 L CA 2.323 56.944 54.840 -0.366 0.000 0.762 114 L CB -1.166 40.536 42.059 -0.596 0.000 0.889 114 L HN 0.322 nan 8.230 nan 0.000 0.433 115 M N -0.645 118.734 119.600 -0.368 0.000 2.358 115 M HA -0.173 4.307 4.480 0.001 0.000 0.264 115 M C 2.157 178.352 176.300 -0.175 0.000 1.064 115 M CA 1.330 56.472 55.300 -0.264 0.000 1.093 115 M CB -1.136 31.376 32.600 -0.146 0.000 1.401 115 M HN 0.469 nan 8.290 nan 0.000 0.440 116 E N -0.301 119.824 120.200 -0.126 0.000 2.107 116 E HA -0.163 4.187 4.350 0.001 0.000 0.191 116 E C 2.036 178.575 176.600 -0.102 0.000 0.982 116 E CA 0.753 57.116 56.400 -0.062 0.000 0.809 116 E CB 0.037 29.718 29.700 -0.031 0.000 0.756 116 E HN 0.616 nan 8.360 nan 0.000 0.459 117 Q N 0.265 119.967 119.800 -0.163 0.000 2.119 117 Q HA -0.097 4.243 4.340 0.001 0.000 0.201 117 Q C 2.293 178.104 176.000 -0.315 0.000 0.972 117 Q CA 0.898 56.606 55.803 -0.159 0.000 0.847 117 Q CB 0.048 28.708 28.738 -0.130 0.000 0.903 117 Q HN 0.135 nan 8.270 nan 0.000 0.433 118 V N 0.600 120.155 119.914 -0.597 0.000 2.794 118 V HA -0.207 3.913 4.120 0.001 0.000 0.260 118 V C 1.845 177.758 176.094 -0.301 0.000 1.103 118 V CA 1.873 63.636 62.300 -0.895 0.000 1.125 118 V CB -0.633 30.760 31.823 -0.717 0.000 0.702 118 V HN 0.501 nan 8.190 nan 0.000 0.494 119 G N -0.378 108.340 108.800 -0.137 0.000 3.126 119 G HA2 0.081 4.042 3.960 0.001 0.000 0.224 119 G HA3 0.081 4.042 3.960 0.001 0.000 0.224 119 G C 0.677 175.598 174.900 0.034 0.000 1.142 119 G CA 0.599 45.690 45.100 -0.016 0.000 0.759 119 G HN 0.567 nan 8.290 nan 0.000 0.550 120 T N -2.507 112.079 114.554 0.053 0.000 2.868 120 T HA 0.300 4.650 4.350 0.001 0.000 0.292 120 T C 0.925 175.690 174.700 0.108 0.000 1.028 120 T CA -0.248 61.900 62.100 0.081 0.000 1.059 120 T CB 2.139 71.060 68.868 0.089 0.000 0.991 120 T HN 0.145 nan 8.240 nan 0.000 0.531 121 E N 0.554 120.796 120.200 0.070 0.000 2.150 121 E HA -0.129 4.222 4.350 0.001 0.000 0.193 121 E C 1.962 178.590 176.600 0.046 0.000 0.985 121 E CA 1.158 57.588 56.400 0.050 0.000 0.814 121 E CB 0.043 29.758 29.700 0.025 0.000 0.752 121 E HN 0.797 nan 8.360 nan 0.000 0.466 122 E N 0.244 120.477 120.200 0.055 0.000 2.106 122 E HA -0.170 4.181 4.350 0.001 0.000 0.192 122 E C 1.626 178.238 176.600 0.021 0.000 0.984 122 E CA 0.764 57.178 56.400 0.023 0.000 0.806 122 E CB -0.301 29.416 29.700 0.029 0.000 0.750 122 E HN 0.206 nan 8.360 nan 0.000 0.458 123 F N 1.142 121.105 119.950 0.021 0.000 2.113 123 F HA -0.094 4.434 4.527 0.001 0.000 0.297 123 F C 1.866 177.717 175.800 0.085 0.000 1.103 123 F CA 1.303 59.381 58.000 0.129 0.000 1.248 123 F CB -0.009 39.094 39.000 0.172 0.000 0.999 123 F HN -0.074 nan 8.300 nan 0.000 0.475 124 I N 1.007 121.690 120.570 0.189 0.000 2.226 124 I HA -0.324 3.846 4.170 0.001 0.000 0.245 124 I C 2.588 178.660 176.117 -0.075 0.000 1.100 124 I CA 1.735 63.082 61.300 0.078 0.000 1.374 124 I CB -0.799 37.252 38.000 0.085 0.000 1.057 124 I HN 0.210 nan 8.210 nan 0.000 0.413 125 K N 1.942 122.283 120.400 -0.097 0.000 1.985 125 K HA -0.202 4.118 4.320 0.001 0.000 0.210 125 K C 2.230 178.674 176.600 -0.260 0.000 1.047 125 K CA 1.514 57.718 56.287 -0.138 0.000 0.932 125 K CB -0.403 32.030 32.500 -0.111 0.000 0.716 125 K HN 0.198 nan 8.250 nan 0.000 0.439 126 R N -0.754 119.484 120.500 -0.438 0.000 2.096 126 R HA -0.048 4.292 4.340 0.001 0.000 0.235 126 R C 1.614 177.325 176.300 -0.983 0.000 1.127 126 R CA 1.702 57.324 56.100 -0.796 0.000 0.968 126 R CB -0.139 29.440 30.300 -1.202 0.000 0.861 126 R HN 0.280 nan 8.270 nan 0.000 0.440 127 F N -2.265 117.440 119.950 -0.409 0.000 2.682 127 F HA 0.325 4.852 4.527 0.001 0.000 0.308 127 F C 1.879 177.541 175.800 -0.229 0.000 1.093 127 F CA -0.196 57.570 58.000 -0.390 0.000 1.244 127 F CB 0.288 38.843 39.000 -0.743 0.000 1.052 127 F HN -0.015 nan 8.300 nan 0.000 0.573 128 G N -0.980 107.771 108.800 -0.082 0.000 2.623 128 G HA2 -0.075 3.886 3.960 0.001 0.000 0.214 128 G HA3 -0.075 3.886 3.960 0.001 0.000 0.214 128 G C 0.346 175.206 174.900 -0.067 0.000 1.138 128 G CA 0.394 45.462 45.100 -0.053 0.000 0.794 128 G HN 0.216 nan 8.290 nan 0.000 0.535 129 D N -1.098 119.258 120.400 -0.073 0.000 2.837 129 D HA -0.164 4.476 4.640 0.001 0.000 0.230 129 D C 1.563 177.834 176.300 -0.049 0.000 1.152 129 D CA 1.790 55.755 54.000 -0.058 0.000 0.736 129 D CB -1.443 39.331 40.800 -0.043 0.000 1.084 129 D HN 1.001 nan 8.370 nan 0.000 0.429 130 G N -1.846 106.922 108.800 -0.053 0.000 2.175 130 G HA2 -0.064 3.896 3.960 0.001 0.000 0.244 130 G HA3 -0.064 3.896 3.960 0.001 0.000 0.244 130 G C 0.525 175.401 174.900 -0.039 0.000 0.982 130 G CA 0.643 45.718 45.100 -0.041 0.000 0.641 130 G HN 1.123 nan 8.290 nan 0.000 0.527 131 A N 0.027 122.816 122.820 -0.052 0.000 2.296 131 A HA 0.809 5.129 4.320 0.001 0.000 0.264 131 A C 1.599 179.148 177.584 -0.058 0.000 1.097 131 A CA 1.096 53.095 52.037 -0.063 0.000 0.811 131 A CB 0.576 19.518 19.000 -0.097 0.000 1.072 131 A HN 0.801 nan 8.150 nan 0.000 0.495 132 S N -0.183 115.475 115.700 -0.070 0.000 2.446 132 S HA 0.073 4.543 4.470 0.001 0.000 0.225 132 S C 0.791 175.347 174.600 -0.074 0.000 1.016 132 S CA 0.881 59.047 58.200 -0.056 0.000 0.943 132 S CB -0.177 63.001 63.200 -0.037 0.000 0.786 132 S HN 0.806 nan 8.310 nan 0.000 0.508 133 R N -0.281 120.134 120.500 -0.141 0.000 2.733 133 R HA 0.596 4.937 4.340 0.001 0.000 0.272 133 R C -2.080 174.114 176.300 -0.177 0.000 1.029 133 R CA -0.644 55.367 56.100 -0.147 0.000 0.888 133 R CB 0.680 30.836 30.300 -0.240 0.000 1.251 133 R HN -0.030 nan 8.270 nan 0.000 0.464 134 V N 0.513 120.369 119.914 -0.096 0.000 2.680 134 V HA 0.602 4.722 4.120 0.001 0.000 0.309 134 V C -0.516 175.516 176.094 -0.104 0.000 1.052 134 V CA -0.927 61.335 62.300 -0.063 0.000 0.908 134 V CB 2.006 33.943 31.823 0.190 0.000 1.001 134 V HN 0.525 nan 8.190 nan 0.000 0.431 135 V N 4.916 124.750 119.914 -0.133 0.000 2.531 135 V HA 0.440 4.561 4.120 0.001 0.000 0.301 135 V C -0.222 175.866 176.094 -0.009 0.000 1.034 135 V CA -0.500 61.767 62.300 -0.056 0.000 0.865 135 V CB 1.856 33.648 31.823 -0.051 0.000 0.995 135 V HN 0.658 nan 8.190 nan 0.000 0.424 136 L N 4.346 125.585 121.223 0.028 0.000 2.349 136 L HA 0.533 4.873 4.340 0.001 0.000 0.275 136 L C 0.480 177.406 176.870 0.092 0.000 1.115 136 L CA 0.197 55.071 54.840 0.056 0.000 0.820 136 L CB 1.622 43.737 42.059 0.092 0.000 1.135 136 L HN 0.813 nan 8.230 nan 0.000 0.445 137 S N 4.651 120.392 115.700 0.068 0.000 2.500 137 S HA 0.791 5.261 4.470 0.001 0.000 0.301 137 S C -0.938 173.650 174.600 -0.020 0.000 1.092 137 S CA -0.785 57.421 58.200 0.011 0.000 1.030 137 S CB 1.821 65.061 63.200 0.068 0.000 1.031 137 S HN 0.522 nan 8.310 nan 0.000 0.483 138 L N 2.316 123.492 121.223 -0.078 0.000 2.350 138 L HA 0.629 4.969 4.340 0.001 0.000 0.260 138 L C -2.630 174.196 176.870 -0.073 0.000 1.015 138 L CA -2.716 52.082 54.840 -0.070 0.000 0.821 138 L CB 2.848 44.846 42.059 -0.102 0.000 1.370 138 L HN 0.488 nan 8.230 nan 0.000 0.416 139 P HA 0.048 nan 4.420 nan 0.000 0.271 139 P C -0.017 177.259 177.300 -0.040 0.000 1.216 139 P CA -0.057 63.028 63.100 -0.025 0.000 0.776 139 P CB 0.469 32.154 31.700 -0.026 0.000 0.881 140 F N 3.230 123.113 119.950 -0.112 0.000 2.146 140 F HA 0.168 4.696 4.527 0.001 0.000 0.298 140 F C 0.655 176.367 175.800 -0.148 0.000 1.096 140 F CA 1.621 59.550 58.000 -0.118 0.000 1.275 140 F CB 0.077 39.031 39.000 -0.077 0.000 1.008 140 F HN 0.424 nan 8.300 nan 0.000 0.480 141 A N -0.560 122.187 122.820 -0.121 0.000 2.567 141 A HA 0.412 4.732 4.320 0.001 0.000 0.291 141 A C -1.118 176.410 177.584 -0.092 0.000 1.048 141 A CA -0.933 50.987 52.037 -0.194 0.000 0.661 141 A CB 0.333 19.183 19.000 -0.249 0.000 1.288 141 A HN -0.056 nan 8.150 nan 0.000 0.424 142 E N 0.215 120.317 120.200 -0.163 0.000 2.373 142 E HA 0.420 4.770 4.350 0.001 0.000 0.267 142 E C 1.197 177.619 176.600 -0.296 0.000 1.032 142 E CA 1.285 57.556 56.400 -0.214 0.000 0.889 142 E CB 0.808 30.252 29.700 -0.427 0.000 0.984 142 E HN 1.994 nan 8.360 nan 0.000 0.425 143 G N 1.959 110.733 108.800 -0.043 0.000 2.168 143 G HA2 -0.269 3.691 3.960 0.001 0.000 0.257 143 G HA3 -0.269 3.691 3.960 0.001 0.000 0.257 143 G C 0.304 175.243 174.900 0.066 0.000 0.997 143 G CA 0.829 45.995 45.100 0.110 0.000 0.708 143 G HN 0.517 nan 8.290 nan 0.000 0.520 144 S N -1.559 114.179 115.700 0.063 0.000 2.549 144 S HA 0.735 5.206 4.470 0.001 0.000 0.280 144 S C 0.754 175.408 174.600 0.091 0.000 1.109 144 S CA 0.696 58.955 58.200 0.098 0.000 0.905 144 S CB 1.939 65.258 63.200 0.199 0.000 1.081 144 S HN 0.692 nan 8.310 nan 0.000 0.477 145 S N 2.057 117.802 115.700 0.075 0.000 2.524 145 S HA 0.305 4.776 4.470 0.001 0.000 0.215 145 S C 0.626 175.262 174.600 0.060 0.000 0.986 145 S CA -0.125 58.112 58.200 0.063 0.000 0.911 145 S CB -0.101 63.129 63.200 0.050 0.000 0.805 145 S HN 0.705 nan 8.310 nan 0.000 0.501 146 S N 0.804 116.536 115.700 0.053 0.000 2.617 146 S HA 0.405 4.875 4.470 0.001 0.000 0.255 146 S C -0.201 174.436 174.600 0.062 0.000 1.318 146 S CA -0.400 57.802 58.200 0.004 0.000 0.978 146 S CB 1.009 64.080 63.200 -0.215 0.000 0.961 146 S HN 0.227 nan 8.310 nan 0.000 0.582 147 V N 0.578 120.491 119.914 -0.001 0.000 2.876 147 V HA 0.501 4.622 4.120 0.001 0.000 0.312 147 V C -0.279 175.718 176.094 -0.161 0.000 1.085 147 V CA -0.800 61.447 62.300 -0.090 0.000 0.945 147 V CB 1.922 33.610 31.823 -0.225 0.000 1.017 147 V HN 0.901 nan 8.190 nan 0.000 0.428 148 E N 1.778 121.870 120.200 -0.180 0.000 2.195 148 E HA 0.580 4.931 4.350 0.001 0.000 0.271 148 E C -2.027 174.347 176.600 -0.377 0.000 0.923 148 E CA -0.514 55.833 56.400 -0.089 0.000 0.790 148 E CB 1.707 31.459 29.700 0.087 0.000 1.155 148 E HN 0.607 nan 8.360 nan 0.000 0.402 149 Y N 2.758 123.100 120.300 0.070 0.000 2.429 149 Y HA 0.458 5.008 4.550 0.001 0.000 0.342 149 Y C -0.119 175.651 175.900 -0.217 0.000 1.004 149 Y CA -0.905 57.197 58.100 0.004 0.000 1.075 149 Y CB 1.645 40.177 38.460 0.121 0.000 1.214 149 Y HN 0.376 nan 8.280 nan 0.000 0.455 150 I N 3.457 123.964 120.570 -0.105 0.000 2.420 150 I HA 0.350 4.521 4.170 0.001 0.000 0.282 150 I C -1.216 174.773 176.117 -0.213 0.000 1.019 150 I CA -0.756 60.287 61.300 -0.429 0.000 1.130 150 I CB 0.995 38.832 38.000 -0.271 0.000 1.262 150 I HN 0.591 nan 8.210 nan 0.000 0.454 151 N N 4.507 123.062 118.700 -0.241 0.000 2.487 151 N HA 0.198 4.939 4.740 0.001 0.000 0.292 151 N C -0.159 175.270 175.510 -0.134 0.000 1.108 151 N CA -0.717 52.298 53.050 -0.058 0.000 0.956 151 N CB 0.820 39.388 38.487 0.134 0.000 1.176 151 N HN 0.545 nan 8.380 nan 0.000 0.484 152 N N 0.902 119.581 118.700 -0.036 0.000 2.513 152 N HA -0.038 4.702 4.740 0.001 0.000 0.268 152 N C 0.291 175.849 175.510 0.079 0.000 1.180 152 N CA -0.007 53.035 53.050 -0.013 0.000 0.948 152 N CB 0.537 39.030 38.487 0.009 0.000 1.083 152 N HN 0.641 nan 8.380 nan 0.000 0.455 153 W N 2.252 123.592 121.300 0.066 0.000 2.342 153 W HA -0.169 4.491 4.660 0.001 0.000 0.297 153 W C 2.209 178.744 176.519 0.026 0.000 1.213 153 W CA 0.430 57.812 57.345 0.063 0.000 1.251 153 W CB 0.156 29.650 29.460 0.056 0.000 1.136 153 W HN 0.699 nan 8.180 nan 0.000 0.526 154 E N -0.054 120.310 120.200 0.273 0.000 2.028 154 E HA -0.212 4.138 4.350 0.001 0.000 0.191 154 E C 2.174 178.860 176.600 0.143 0.000 0.988 154 E CA 1.350 57.846 56.400 0.160 0.000 0.799 154 E CB -0.403 29.361 29.700 0.106 0.000 0.755 154 E HN 0.045 nan 8.360 nan 0.000 0.447 155 Q N -0.144 119.743 119.800 0.145 0.000 2.197 155 Q HA -0.132 4.209 4.340 0.001 0.000 0.207 155 Q C 2.065 178.224 176.000 0.266 0.000 0.984 155 Q CA 1.427 57.332 55.803 0.170 0.000 0.869 155 Q CB -0.545 28.265 28.738 0.121 0.000 0.906 155 Q HN 0.372 nan 8.270 nan 0.000 0.426 156 A N 1.128 124.069 122.820 0.202 0.000 2.070 156 A HA -0.164 4.156 4.320 0.001 0.000 0.220 156 A C 1.978 179.520 177.584 -0.070 0.000 1.159 156 A CA 1.083 53.155 52.037 0.059 0.000 0.656 156 A CB -0.285 18.701 19.000 -0.023 0.000 0.800 156 A HN 0.274 nan 8.150 nan 0.000 0.453 157 K N -0.189 120.224 120.400 0.021 0.000 2.211 157 K HA -0.090 4.230 4.320 0.001 0.000 0.204 157 K C 1.890 178.474 176.600 -0.027 0.000 1.047 157 K CA 1.050 57.328 56.287 -0.014 0.000 0.935 157 K CB -0.265 32.250 32.500 0.025 0.000 0.728 157 K HN 0.458 nan 8.250 nan 0.000 0.452 158 A N 1.048 123.886 122.820 0.029 0.000 2.235 158 A HA 0.049 4.370 4.320 0.001 0.000 0.208 158 A C 0.785 178.331 177.584 -0.063 0.000 1.172 158 A CA 0.203 52.270 52.037 0.049 0.000 0.786 158 A CB -0.235 18.878 19.000 0.187 0.000 0.804 158 A HN 0.116 nan 8.150 nan 0.000 0.479 159 L N 1.164 122.235 121.223 -0.255 0.000 2.380 159 L HA 0.196 4.537 4.340 0.001 0.000 0.273 159 L C 0.818 177.549 176.870 -0.232 0.000 1.138 159 L CA -0.334 54.265 54.840 -0.403 0.000 0.832 159 L CB 1.307 43.015 42.059 -0.584 0.000 1.124 159 L HN 0.304 nan 8.230 nan 0.000 0.454 160 S N 3.567 119.153 115.700 -0.191 0.000 2.457 160 S HA 0.535 5.005 4.470 0.001 0.000 0.289 160 S C -0.593 173.923 174.600 -0.139 0.000 1.163 160 S CA -0.746 57.378 58.200 -0.127 0.000 1.078 160 S CB 1.200 64.348 63.200 -0.087 0.000 0.987 160 S HN 0.294 nan 8.310 nan 0.000 0.482 161 V N 5.093 124.941 119.914 -0.109 0.000 2.384 161 V HA 0.491 4.611 4.120 0.001 0.000 0.287 161 V C -0.097 175.965 176.094 -0.053 0.000 1.020 161 V CA -0.627 61.622 62.300 -0.086 0.000 0.850 161 V CB 1.087 32.864 31.823 -0.077 0.000 0.987 161 V HN 0.964 nan 8.190 nan 0.000 0.436 162 E N 3.085 123.258 120.200 -0.044 0.000 2.235 162 E HA 0.577 4.927 4.350 0.001 0.000 0.265 162 E C -1.035 175.562 176.600 -0.005 0.000 0.940 162 E CA -1.113 55.272 56.400 -0.026 0.000 0.819 162 E CB 2.725 32.408 29.700 -0.028 0.000 1.206 162 E HN 0.461 nan 8.360 nan 0.000 0.409 163 L N 1.837 123.054 121.223 -0.010 0.000 2.349 163 L HA 0.102 4.442 4.340 0.001 0.000 0.275 163 L C 0.754 177.614 176.870 -0.015 0.000 1.115 163 L CA 0.535 55.364 54.840 -0.019 0.000 0.820 163 L CB 0.988 43.023 42.059 -0.041 0.000 1.135 163 L HN 0.613 nan 8.230 nan 0.000 0.445 164 E N 4.246 124.430 120.200 -0.026 0.000 2.152 164 E HA 0.329 4.679 4.350 0.001 0.000 0.195 164 E C -0.432 176.068 176.600 -0.167 0.000 0.934 164 E CA 0.663 57.048 56.400 -0.025 0.000 0.869 164 E CB 0.322 30.054 29.700 0.053 0.000 0.842 164 E HN 0.567 nan 8.360 nan 0.000 0.472 165 I N 0.557 120.932 120.570 -0.326 0.000 2.743 165 I HA 0.294 4.465 4.170 0.001 0.000 0.292 165 I C -1.993 173.742 176.117 -0.638 0.000 1.343 165 I CA -0.757 60.214 61.300 -0.549 0.000 1.038 165 I CB 1.731 39.173 38.000 -0.930 0.000 1.311 165 I HN -0.070 nan 8.210 nan 0.000 0.426 166 N N 6.559 124.974 118.700 -0.475 0.000 2.558 166 N HA 0.282 5.022 4.740 0.001 0.000 0.242 166 N C 0.173 175.483 175.510 -0.335 0.000 0.979 166 N CA -0.365 52.477 53.050 -0.347 0.000 0.931 166 N CB 0.615 39.011 38.487 -0.152 0.000 1.122 166 N HN 0.482 nan 8.380 nan 0.000 0.508 167 F N 1.611 121.502 119.950 -0.098 0.000 2.161 167 F HA -0.099 4.429 4.527 0.001 0.000 0.300 167 F C 2.001 177.786 175.800 -0.025 0.000 1.089 167 F CA 1.101 59.056 58.000 -0.075 0.000 1.282 167 F CB -0.101 38.852 39.000 -0.078 0.000 1.010 167 F HN 0.539 nan 8.300 nan 0.000 0.485 168 E N -0.561 119.724 120.200 0.142 0.000 2.204 168 E HA -0.167 4.183 4.350 0.001 0.000 0.195 168 E C 2.045 178.680 176.600 0.057 0.000 0.990 168 E CA 1.640 58.096 56.400 0.093 0.000 0.821 168 E CB -0.500 29.243 29.700 0.071 0.000 0.750 168 E HN 0.368 nan 8.360 nan 0.000 0.477 169 T N 0.987 115.558 114.554 0.028 0.000 2.881 169 T HA -0.115 4.236 4.350 0.001 0.000 0.270 169 T C 1.682 176.399 174.700 0.029 0.000 1.068 169 T CA 0.909 63.017 62.100 0.014 0.000 1.131 169 T CB -0.069 68.789 68.868 -0.016 0.000 0.871 169 T HN -0.014 nan 8.240 nan 0.000 0.479 170 R N 0.681 121.211 120.500 0.049 0.000 2.152 170 R HA 0.126 4.466 4.340 0.001 0.000 0.232 170 R C 1.859 178.195 176.300 0.061 0.000 1.117 170 R CA 0.758 56.897 56.100 0.064 0.000 0.981 170 R CB -0.844 29.517 30.300 0.101 0.000 0.870 170 R HN 0.475 nan 8.270 nan 0.000 0.451 171 G N 0.660 109.497 108.800 0.060 0.000 2.198 171 G HA2 -0.335 3.625 3.960 0.001 0.000 0.260 171 G HA3 -0.335 3.625 3.960 0.001 0.000 0.260 171 G C -0.338 174.600 174.900 0.063 0.000 1.025 171 G CA 0.401 45.534 45.100 0.055 0.000 0.769 171 G HN 0.264 nan 8.290 nan 0.000 0.507 172 K N -0.185 120.261 120.400 0.076 0.000 2.098 172 K HA 0.449 4.769 4.320 0.001 0.000 0.257 172 K C 0.804 177.447 176.600 0.073 0.000 0.999 172 K CA -0.915 55.420 56.287 0.080 0.000 0.924 172 K CB 0.803 33.364 32.500 0.100 0.000 1.028 172 K HN 0.049 nan 8.250 nan 0.000 0.466 173 R N 0.625 121.167 120.500 0.069 0.000 2.641 173 R HA 0.105 4.446 4.340 0.001 0.000 0.269 173 R C 1.112 177.443 176.300 0.052 0.000 1.074 173 R CA 0.738 56.874 56.100 0.059 0.000 1.133 173 R CB 0.052 30.381 30.300 0.047 0.000 1.029 173 R HN 0.954 nan 8.270 nan 0.000 0.488 174 G N 2.021 110.848 108.800 0.045 0.000 2.672 174 G HA2 -0.378 3.583 3.960 0.001 0.000 0.324 174 G HA3 -0.378 3.583 3.960 0.001 0.000 0.324 174 G C -0.014 174.905 174.900 0.033 0.000 1.286 174 G CA 0.593 45.712 45.100 0.032 0.000 1.004 174 G HN 0.624 nan 8.290 nan 0.000 0.548 175 Q N 0.526 120.347 119.800 0.034 0.000 2.211 175 Q HA 0.287 4.628 4.340 0.001 0.000 0.301 175 Q C 0.764 176.811 176.000 0.079 0.000 0.884 175 Q CA -0.118 55.703 55.803 0.031 0.000 1.115 175 Q CB 0.630 29.413 28.738 0.075 0.000 1.217 175 Q HN 0.544 nan 8.270 nan 0.000 0.451 176 D N 1.303 121.748 120.400 0.075 0.000 2.084 176 D HA -0.157 4.484 4.640 0.001 0.000 0.194 176 D C 1.858 178.241 176.300 0.139 0.000 0.990 176 D CA 1.503 55.580 54.000 0.128 0.000 0.826 176 D CB 0.086 40.974 40.800 0.146 0.000 0.971 176 D HN 0.382 nan 8.370 nan 0.000 0.453 177 A N 0.813 123.700 122.820 0.112 0.000 1.865 177 A HA -0.241 4.079 4.320 0.001 0.000 0.217 177 A C 2.190 179.819 177.584 0.076 0.000 1.191 177 A CA 2.002 54.147 52.037 0.179 0.000 0.623 177 A CB -0.797 18.356 19.000 0.254 0.000 0.826 177 A HN 0.270 nan 8.150 nan 0.000 0.444 178 M N -1.816 117.552 119.600 -0.387 0.000 2.082 178 M HA -0.224 4.256 4.480 0.001 0.000 0.258 178 M C 2.087 178.172 176.300 -0.360 0.000 1.071 178 M CA 2.160 56.891 55.300 -0.949 0.000 1.103 178 M CB -0.335 31.617 32.600 -1.079 0.000 1.307 178 M HN 0.489 nan 8.290 nan 0.000 0.409 179 Y N 0.247 120.486 120.300 -0.103 0.000 2.352 179 Y HA -0.193 4.357 4.550 0.001 0.000 0.292 179 Y C 2.455 178.407 175.900 0.086 0.000 1.136 179 Y CA 1.834 59.930 58.100 -0.007 0.000 1.227 179 Y CB -0.537 37.902 38.460 -0.036 0.000 0.991 179 Y HN 0.475 nan 8.280 nan 0.000 0.545 180 E N -0.920 119.436 120.200 0.260 0.000 2.152 180 E HA -0.237 4.113 4.350 0.001 0.000 0.192 180 E C 1.863 178.618 176.600 0.257 0.000 0.983 180 E CA 0.731 57.279 56.400 0.248 0.000 0.818 180 E CB -0.326 29.520 29.700 0.243 0.000 0.758 180 E HN 0.528 nan 8.360 nan 0.000 0.467 181 Y N 1.210 121.627 120.300 0.195 0.000 2.109 181 Y HA -0.153 4.398 4.550 0.001 0.000 0.285 181 Y C 2.127 178.206 175.900 0.300 0.000 1.131 181 Y CA 2.040 60.322 58.100 0.303 0.000 1.121 181 Y CB -0.327 38.433 38.460 0.500 0.000 0.987 181 Y HN -0.003 nan 8.280 nan 0.000 0.495 182 M N -0.136 119.571 119.600 0.178 0.000 2.202 182 M HA -0.206 4.274 4.480 0.001 0.000 0.262 182 M C 2.238 178.381 176.300 -0.262 0.000 1.063 182 M CA 1.640 56.922 55.300 -0.031 0.000 1.097 182 M CB -0.514 32.121 32.600 0.059 0.000 1.382 182 M HN 0.431 nan 8.290 nan 0.000 0.413 183 A N -0.167 122.607 122.820 -0.075 0.000 2.172 183 A HA -0.140 4.181 4.320 0.001 0.000 0.216 183 A C 1.911 179.398 177.584 -0.161 0.000 1.154 183 A CA 1.060 53.055 52.037 -0.069 0.000 0.701 183 A CB -0.499 18.536 19.000 0.058 0.000 0.789 183 A HN 0.581 nan 8.150 nan 0.000 0.465 184 Q N -0.697 118.958 119.800 -0.242 0.000 2.311 184 Q HA 0.055 4.396 4.340 0.001 0.000 0.203 184 Q C 2.224 177.982 176.000 -0.404 0.000 0.954 184 Q CA 0.742 56.412 55.803 -0.221 0.000 0.885 184 Q CB -0.306 28.384 28.738 -0.081 0.000 0.963 184 Q HN 0.684 nan 8.270 nan 0.000 0.471 185 A N 0.864 123.166 122.820 -0.863 0.000 2.032 185 A HA -0.198 4.123 4.320 0.001 0.000 0.221 185 A C 2.065 179.454 177.584 -0.324 0.000 1.165 185 A CA 1.505 53.048 52.037 -0.822 0.000 0.645 185 A CB -0.728 17.671 19.000 -1.002 0.000 0.807 185 A HN 0.665 nan 8.150 nan 0.000 0.453 186 c N -3.907 114.554 118.600 -0.231 0.000 2.778 186 c HA 0.701 5.271 4.570 0.001 0.000 0.294 186 c C 1.080 175.119 174.090 -0.085 0.000 1.331 186 c CA -0.704 55.551 56.329 -0.124 0.000 1.741 186 c CB -1.684 40.771 42.510 -0.092 0.000 2.106 186 c HN 1.983 nan 8.230 nan 0.000 0.603 201 c N 2.135 120.717 118.600 -0.031 0.000 3.760 201 c HA -0.068 4.503 4.570 0.001 0.000 0.319 201 c C -0.863 173.193 174.090 -0.057 0.000 0.972 201 c CA -0.369 55.936 56.329 -0.041 0.000 2.561 201 c CB -1.985 40.498 42.510 -0.044 0.000 1.393 201 c HN 0.550 nan 8.230 nan 0.000 0.552 202 I N 3.499 124.030 120.570 -0.064 0.000 2.362 202 I HA 0.408 4.578 4.170 0.001 0.000 0.289 202 I C 0.338 176.437 176.117 -0.031 0.000 0.994 202 I CA 0.362 61.590 61.300 -0.121 0.000 1.158 202 I CB 1.537 39.346 38.000 -0.319 0.000 1.315 202 I HN 0.684 nan 8.210 nan 0.000 0.451 203 N N 6.241 124.924 118.700 -0.029 0.000 2.725 203 N HA 0.254 4.994 4.740 0.001 0.000 0.248 203 N C -0.928 174.562 175.510 -0.034 0.000 1.402 203 N CA -0.513 52.557 53.050 0.033 0.000 0.766 203 N CB 0.946 39.448 38.487 0.024 0.000 1.223 203 N HN 0.276 nan 8.380 nan 0.000 0.515 204 L N 0.849 122.020 121.223 -0.088 0.000 2.472 204 L HA 0.218 4.559 4.340 0.001 0.000 0.260 204 L C 0.640 177.252 176.870 -0.430 0.000 1.209 204 L CA 0.411 55.023 54.840 -0.381 0.000 0.817 204 L CB 0.482 42.091 42.059 -0.750 0.000 1.106 204 L HN 0.394 nan 8.230 nan 0.000 0.479 205 D N 0.109 120.241 120.400 -0.447 0.000 2.412 205 D HA 0.062 4.702 4.640 0.001 0.000 0.224 205 D C 0.357 176.418 176.300 -0.398 0.000 1.093 205 D CA -0.255 53.581 54.000 -0.272 0.000 0.850 205 D CB 0.409 41.115 40.800 -0.157 0.000 1.046 205 D HN 0.355 nan 8.370 nan 0.000 0.507 206 W N 2.260 123.544 121.300 -0.026 0.000 2.465 206 W HA -0.040 4.620 4.660 0.001 0.000 0.268 206 W C 1.849 178.330 176.519 -0.063 0.000 1.242 206 W CA -0.136 57.175 57.345 -0.057 0.000 1.248 206 W CB 0.320 29.750 29.460 -0.050 0.000 1.118 206 W HN 0.391 nan 8.180 nan 0.000 0.587 207 D N -0.130 120.318 120.400 0.081 0.000 2.091 207 D HA -0.140 4.500 4.640 0.001 0.000 0.199 207 D C 2.276 178.560 176.300 -0.027 0.000 0.980 207 D CA 1.436 55.456 54.000 0.034 0.000 0.831 207 D CB -0.461 40.359 40.800 0.033 0.000 0.987 207 D HN -0.050 nan 8.370 nan 0.000 0.460 208 V N 1.640 121.513 119.914 -0.069 0.000 2.392 208 V HA -0.230 3.891 4.120 0.001 0.000 0.249 208 V C 2.520 178.540 176.094 -0.123 0.000 1.059 208 V CA 1.084 63.327 62.300 -0.095 0.000 1.051 208 V CB -0.319 31.427 31.823 -0.128 0.000 0.658 208 V HN 0.202 nan 8.190 nan 0.000 0.455 209 I N -0.702 119.764 120.570 -0.173 0.000 2.252 209 I HA -0.219 3.951 4.170 0.001 0.000 0.245 209 I C 2.758 178.817 176.117 -0.096 0.000 1.102 209 I CA 1.468 62.652 61.300 -0.192 0.000 1.385 209 I CB -0.412 37.377 38.000 -0.351 0.000 1.064 209 I HN 0.197 nan 8.210 nan 0.000 0.414 210 R N 0.473 120.949 120.500 -0.040 0.000 2.105 210 R HA -0.236 4.104 4.340 0.001 0.000 0.239 210 R C 1.934 178.198 176.300 -0.060 0.000 1.135 210 R CA 2.095 58.168 56.100 -0.045 0.000 0.967 210 R CB -0.459 29.823 30.300 -0.031 0.000 0.861 210 R HN 0.429 nan 8.270 nan 0.000 0.442 211 D N 0.648 121.015 120.400 -0.055 0.000 2.084 211 D HA -0.136 4.504 4.640 0.001 0.000 0.196 211 D C 1.582 177.846 176.300 -0.059 0.000 0.985 211 D CA 1.399 55.368 54.000 -0.051 0.000 0.826 211 D CB 0.153 40.926 40.800 -0.044 0.000 0.978 211 D HN 0.010 nan 8.370 nan 0.000 0.456 212 K N -0.543 119.812 120.400 -0.075 0.000 2.057 212 K HA -0.095 4.226 4.320 0.001 0.000 0.207 212 K C 2.248 178.800 176.600 -0.080 0.000 1.049 212 K CA 1.554 57.792 56.287 -0.082 0.000 0.931 212 K CB -0.308 32.131 32.500 -0.103 0.000 0.714 212 K HN 0.206 nan 8.250 nan 0.000 0.440 213 T N 1.537 116.044 114.554 -0.080 0.000 2.684 213 T HA -0.184 4.166 4.350 0.001 0.000 0.267 213 T C 1.849 176.517 174.700 -0.053 0.000 1.036 213 T CA 1.367 63.427 62.100 -0.066 0.000 1.148 213 T CB -0.080 68.752 68.868 -0.060 0.000 0.863 213 T HN 0.269 nan 8.240 nan 0.000 0.436 214 K N 0.338 120.707 120.400 -0.052 0.000 2.009 214 K HA -0.157 4.163 4.320 0.001 0.000 0.210 214 K C 2.459 179.037 176.600 -0.036 0.000 1.049 214 K CA 1.727 57.990 56.287 -0.040 0.000 0.929 214 K CB -0.475 32.000 32.500 -0.042 0.000 0.714 214 K HN 0.238 nan 8.250 nan 0.000 0.440 215 T N 1.624 116.152 114.554 -0.042 0.000 2.597 215 T HA -0.176 4.175 4.350 0.001 0.000 0.267 215 T C 1.743 176.407 174.700 -0.059 0.000 1.053 215 T CA 1.898 63.973 62.100 -0.042 0.000 1.165 215 T CB -0.147 68.694 68.868 -0.046 0.000 0.863 215 T HN 0.344 nan 8.240 nan 0.000 0.427 216 K N 0.363 120.713 120.400 -0.083 0.000 2.097 216 K HA -0.006 4.315 4.320 0.001 0.000 0.206 216 K C 2.275 178.801 176.600 -0.123 0.000 1.049 216 K CA 1.074 57.282 56.287 -0.132 0.000 0.933 216 K CB -0.390 32.025 32.500 -0.143 0.000 0.717 216 K HN 0.385 nan 8.250 nan 0.000 0.442 217 I N 1.317 121.850 120.570 -0.063 0.000 2.127 217 I HA -0.293 3.877 4.170 0.001 0.000 0.241 217 I C 2.241 178.349 176.117 -0.016 0.000 1.075 217 I CA 1.469 62.753 61.300 -0.026 0.000 1.334 217 I CB -0.353 37.651 38.000 0.006 0.000 1.040 217 I HN 0.204 nan 8.210 nan 0.000 0.405 218 E N 0.264 120.458 120.200 -0.010 0.000 2.086 218 E HA -0.268 4.082 4.350 0.001 0.000 0.200 218 E C 2.310 178.917 176.600 0.011 0.000 1.012 218 E CA 1.868 58.273 56.400 0.009 0.000 0.812 218 E CB -0.138 29.566 29.700 0.006 0.000 0.743 218 E HN 0.316 nan 8.360 nan 0.000 0.453 219 S N -0.051 115.633 115.700 -0.027 0.000 2.348 219 S HA -0.136 4.335 4.470 0.001 0.000 0.221 219 S C 1.841 176.428 174.600 -0.021 0.000 1.033 219 S CA 0.796 58.984 58.200 -0.021 0.000 1.010 219 S CB -0.099 63.033 63.200 -0.114 0.000 0.891 219 S HN 0.060 nan 8.310 nan 0.000 0.442 220 L N 1.998 123.109 121.223 -0.185 0.000 2.079 220 L HA -0.009 4.332 4.340 0.001 0.000 0.210 220 L C 2.316 179.241 176.870 0.092 0.000 1.081 220 L CA 1.701 56.471 54.840 -0.116 0.000 0.752 220 L CB -0.831 41.144 42.059 -0.140 0.000 0.896 220 L HN 0.262 nan 8.230 nan 0.000 0.433 221 K N -0.655 119.793 120.400 0.081 0.000 2.152 221 K HA -0.173 4.147 4.320 0.001 0.000 0.206 221 K C 1.647 178.323 176.600 0.127 0.000 1.048 221 K CA 1.087 57.444 56.287 0.116 0.000 0.933 221 K CB -0.002 32.551 32.500 0.088 0.000 0.721 221 K HN 0.299 nan 8.250 nan 0.000 0.447 222 E N -0.074 120.205 120.200 0.132 0.000 2.447 222 E HA -0.041 4.309 4.350 0.001 0.000 0.195 222 E C -0.081 176.623 176.600 0.173 0.000 1.028 222 E CA 0.209 56.687 56.400 0.130 0.000 0.876 222 E CB -0.206 29.557 29.700 0.105 0.000 0.885 222 E HN 0.267 nan 8.360 nan 0.000 0.500 223 H N 0.857 119.987 119.070 0.100 0.000 3.184 223 H HA 0.066 4.623 4.556 0.001 0.000 0.274 223 H C 1.599 176.939 175.328 0.020 0.000 0.962 223 H CA 0.540 56.626 56.048 0.065 0.000 1.441 223 H CB 0.438 30.284 29.762 0.140 0.000 1.518 223 H HN 0.126 nan 8.280 nan 0.000 0.539 224 G N 5.802 114.502 108.800 -0.166 0.000 2.703 224 G HA2 -0.323 3.637 3.960 0.001 0.000 0.222 224 G HA3 -0.323 3.637 3.960 0.001 0.000 0.222 224 G C -0.684 174.106 174.900 -0.184 0.000 1.183 224 G CA 0.864 45.857 45.100 -0.179 0.000 0.775 224 G HN 0.553 nan 8.290 nan 0.000 0.615 225 P HA 0.036 nan 4.420 nan 0.000 0.217 225 P C 1.952 179.202 177.300 -0.084 0.000 1.150 225 P CA 0.669 63.646 63.100 -0.205 0.000 0.832 225 P CB -0.052 31.477 31.700 -0.285 0.000 0.787 226 I N -0.525 120.036 120.570 -0.014 0.000 2.252 226 I HA -0.228 3.942 4.170 0.001 0.000 0.245 226 I C 2.055 178.216 176.117 0.074 0.000 1.102 226 I CA 1.508 62.810 61.300 0.004 0.000 1.385 226 I CB -0.514 37.532 38.000 0.077 0.000 1.064 226 I HN -0.067 nan 8.210 nan 0.000 0.414 227 K N 0.612 121.060 120.400 0.080 0.000 2.097 227 K HA -0.126 4.195 4.320 0.001 0.000 0.206 227 K C 1.845 178.497 176.600 0.087 0.000 1.049 227 K CA 1.206 57.552 56.287 0.099 0.000 0.933 227 K CB -0.237 32.304 32.500 0.069 0.000 0.717 227 K HN 0.270 nan 8.250 nan 0.000 0.442 228 N N 1.314 120.040 118.700 0.044 0.000 2.188 228 N HA -0.145 4.596 4.740 0.001 0.000 0.184 228 N C 1.656 177.222 175.510 0.094 0.000 1.018 228 N CA 1.123 54.200 53.050 0.046 0.000 0.858 228 N CB -0.087 38.404 38.487 0.007 0.000 0.989 228 N HN 0.076 nan 8.380 nan 0.000 0.426 229 K N 1.158 121.621 120.400 0.104 0.000 2.026 229 K HA 0.041 4.362 4.320 0.001 0.000 0.208 229 K C 2.004 178.824 176.600 0.366 0.000 1.048 229 K CA 1.045 57.449 56.287 0.195 0.000 0.929 229 K CB -0.253 32.295 32.500 0.079 0.000 0.713 229 K HN 0.061 nan 8.250 nan 0.000 0.439 230 M N 0.150 119.968 119.600 0.363 0.000 2.103 230 M HA -0.271 4.209 4.480 0.001 0.000 0.255 230 M C 2.151 178.566 176.300 0.192 0.000 1.074 230 M CA 2.181 57.697 55.300 0.359 0.000 1.090 230 M CB -0.442 32.321 32.600 0.272 0.000 1.325 230 M HN 0.123 nan 8.290 nan 0.000 0.403 231 S N 0.073 115.851 115.700 0.130 0.000 2.383 231 S HA -0.169 4.302 4.470 0.001 0.000 0.229 231 S C 1.508 176.129 174.600 0.034 0.000 1.030 231 S CA 1.383 59.621 58.200 0.063 0.000 1.002 231 S CB -0.482 62.749 63.200 0.051 0.000 0.829 231 S HN 0.535 nan 8.310 nan 0.000 0.467 232 E N 1.327 121.574 120.200 0.077 0.000 2.472 232 E HA 0.038 4.389 4.350 0.001 0.000 0.200 232 E C 0.684 177.195 176.600 -0.148 0.000 1.046 232 E CA -0.079 56.346 56.400 0.041 0.000 0.871 232 E CB 0.021 29.809 29.700 0.146 0.000 0.806 232 E HN 0.251 nan 8.360 nan 0.000 0.533 233 S N 1.206 116.728 115.700 -0.297 0.000 2.560 233 S HA 0.018 4.489 4.470 0.001 0.000 0.284 233 S C -1.668 172.694 174.600 -0.397 0.000 1.327 233 S CA -1.309 56.448 58.200 -0.737 0.000 1.055 233 S CB 0.791 63.650 63.200 -0.568 0.000 0.868 233 S HN -0.146 nan 8.310 nan 0.000 0.506 234 P HA 0.008 nan 4.420 nan 0.000 0.222 234 P C 0.334 177.553 177.300 -0.135 0.000 1.147 234 P CA 0.631 63.617 63.100 -0.190 0.000 0.790 234 P CB -0.308 31.303 31.700 -0.148 0.000 0.780 235 N N -0.922 117.684 118.700 -0.156 0.000 2.693 235 N HA -0.233 4.508 4.740 0.001 0.000 0.250 235 N C -0.256 175.218 175.510 -0.060 0.000 1.033 235 N CA 0.830 53.825 53.050 -0.092 0.000 0.747 235 N CB -0.647 37.798 38.487 -0.068 0.000 0.964 235 N HN 0.332 nan 8.380 nan 0.000 0.540 236 K N -3.190 117.174 120.400 -0.059 0.000 2.533 236 K HA 0.344 4.664 4.320 0.001 0.000 0.284 236 K C -1.061 175.518 176.600 -0.034 0.000 1.025 236 K CA -0.948 55.315 56.287 -0.039 0.000 0.900 236 K CB 0.723 33.202 32.500 -0.035 0.000 1.519 236 K HN -0.170 nan 8.250 nan 0.000 0.432 237 T N 1.686 116.226 114.554 -0.024 0.000 2.784 237 T HA 0.263 4.613 4.350 0.001 0.000 0.291 237 T C 0.175 174.867 174.700 -0.013 0.000 0.942 237 T CA -0.290 61.799 62.100 -0.017 0.000 1.161 237 T CB -0.207 68.652 68.868 -0.015 0.000 0.885 237 T HN 0.449 nan 8.240 nan 0.000 0.534 238 V N 1.004 120.914 119.914 -0.007 0.000 3.126 238 V HA 0.875 4.996 4.120 0.001 0.000 0.314 238 V C 0.361 176.463 176.094 0.014 0.000 1.138 238 V CA -1.296 61.005 62.300 0.002 0.000 1.034 238 V CB 1.723 33.547 31.823 0.002 0.000 1.075 238 V HN 0.819 nan 8.190 nan 0.000 0.442 239 S N -0.403 115.311 115.700 0.023 0.000 2.589 239 S HA 0.143 4.614 4.470 0.001 0.000 0.265 239 S C 1.008 175.632 174.600 0.041 0.000 1.342 239 S CA 0.794 59.014 58.200 0.034 0.000 1.005 239 S CB 0.567 63.790 63.200 0.038 0.000 0.909 239 S HN 1.073 nan 8.310 nan 0.000 0.555 240 E N 0.391 120.619 120.200 0.047 0.000 2.085 240 E HA -0.233 4.117 4.350 0.001 0.000 0.194 240 E C 1.554 178.182 176.600 0.046 0.000 0.994 240 E CA 1.527 57.952 56.400 0.043 0.000 0.801 240 E CB -0.168 29.558 29.700 0.044 0.000 0.743 240 E HN 0.742 nan 8.360 nan 0.000 0.453 241 E N 0.341 120.571 120.200 0.049 0.000 2.106 241 E HA -0.136 4.214 4.350 0.001 0.000 0.192 241 E C 1.857 178.492 176.600 0.060 0.000 0.984 241 E CA 0.921 57.350 56.400 0.049 0.000 0.806 241 E CB 0.080 29.807 29.700 0.045 0.000 0.750 241 E HN 0.072 nan 8.360 nan 0.000 0.458 242 K N -0.014 120.423 120.400 0.062 0.000 2.062 242 K HA 0.098 4.418 4.320 0.001 0.000 0.205 242 K C 1.973 178.641 176.600 0.113 0.000 1.051 242 K CA 1.105 57.438 56.287 0.077 0.000 0.941 242 K CB -0.669 31.865 32.500 0.056 0.000 0.719 242 K HN 0.126 nan 8.250 nan 0.000 0.440 243 A N 1.854 124.732 122.820 0.097 0.000 1.858 243 A HA -0.195 4.125 4.320 0.001 0.000 0.216 243 A C 2.127 179.790 177.584 0.131 0.000 1.190 243 A CA 1.849 53.960 52.037 0.123 0.000 0.617 243 A CB -0.386 18.658 19.000 0.072 0.000 0.827 243 A HN 0.283 nan 8.150 nan 0.000 0.443 244 K N -0.803 119.649 120.400 0.087 0.000 2.026 244 K HA -0.166 4.154 4.320 0.001 0.000 0.208 244 K C 2.415 179.062 176.600 0.078 0.000 1.048 244 K CA 1.356 57.686 56.287 0.071 0.000 0.929 244 K CB -0.176 32.355 32.500 0.053 0.000 0.713 244 K HN 0.450 nan 8.250 nan 0.000 0.439 245 Q N 0.270 120.123 119.800 0.090 0.000 2.170 245 Q HA -0.208 4.132 4.340 0.001 0.000 0.203 245 Q C 1.931 178.000 176.000 0.115 0.000 0.976 245 Q CA 1.554 57.410 55.803 0.089 0.000 0.858 245 Q CB -0.150 28.640 28.738 0.086 0.000 0.907 245 Q HN 0.450 nan 8.270 nan 0.000 0.433 246 Y N 0.542 120.886 120.300 0.073 0.000 2.242 246 Y HA -0.107 4.444 4.550 0.001 0.000 0.291 246 Y C 1.884 177.877 175.900 0.155 0.000 1.137 246 Y CA 1.169 59.328 58.100 0.098 0.000 1.181 246 Y CB -0.307 38.197 38.460 0.073 0.000 0.989 246 Y HN 0.059 nan 8.280 nan 0.000 0.527 247 L N 0.002 121.131 121.223 -0.158 0.000 2.291 247 L HA -0.126 4.215 4.340 0.001 0.000 0.214 247 L C 2.140 179.035 176.870 0.041 0.000 1.120 247 L CA 1.205 55.986 54.840 -0.099 0.000 0.799 247 L CB -0.430 41.632 42.059 0.006 0.000 0.925 247 L HN 0.262 nan 8.230 nan 0.000 0.446 248 E N 0.071 120.287 120.200 0.027 0.000 2.152 248 E HA -0.188 4.162 4.350 0.001 0.000 0.192 248 E C 1.893 178.532 176.600 0.066 0.000 0.983 248 E CA 0.864 57.295 56.400 0.051 0.000 0.818 248 E CB 0.116 29.837 29.700 0.035 0.000 0.758 248 E HN 0.537 nan 8.360 nan 0.000 0.467 249 E N 0.274 120.479 120.200 0.009 0.000 2.033 249 E HA -0.124 4.226 4.350 0.001 0.000 0.189 249 E C 1.778 178.347 176.600 -0.052 0.000 0.979 249 E CA 0.496 56.890 56.400 -0.010 0.000 0.802 249 E CB -0.138 29.559 29.700 -0.005 0.000 0.763 249 E HN 0.120 nan 8.360 nan 0.000 0.449 250 F N 1.795 121.575 119.950 -0.284 0.000 2.091 250 F HA -0.312 4.215 4.527 0.001 0.000 0.299 250 F C 2.426 178.179 175.800 -0.078 0.000 1.103 250 F CA 2.044 59.898 58.000 -0.244 0.000 1.228 250 F CB -0.288 38.448 39.000 -0.440 0.000 0.984 250 F HN 0.177 nan 8.300 nan 0.000 0.477 251 H N 0.441 119.533 119.070 0.036 0.000 2.353 251 H HA -0.220 4.336 4.556 0.001 0.000 0.300 251 H C 2.224 177.477 175.328 -0.127 0.000 1.090 251 H CA 2.029 58.063 56.048 -0.023 0.000 1.327 251 H CB -0.515 29.262 29.762 0.024 0.000 1.383 251 H HN 0.573 nan 8.280 nan 0.000 0.508 252 Q N 0.122 119.919 119.800 -0.005 0.000 2.124 252 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 252 Q C 1.936 177.848 176.000 -0.146 0.000 0.977 252 Q CA 2.073 57.844 55.803 -0.052 0.000 0.850 252 Q CB 0.065 28.816 28.738 0.021 0.000 0.901 252 Q HN 0.357 nan 8.270 nan 0.000 0.429 253 T N 0.564 115.006 114.554 -0.188 0.000 2.701 253 T HA -0.060 4.290 4.350 0.001 0.000 0.263 253 T C 1.821 176.396 174.700 -0.209 0.000 1.040 253 T CA 1.353 63.340 62.100 -0.189 0.000 1.147 253 T CB -0.435 68.295 68.868 -0.231 0.000 0.865 253 T HN 0.493 nan 8.240 nan 0.000 0.426 254 A N 0.929 123.537 122.820 -0.355 0.000 2.067 254 A HA 0.055 4.376 4.320 0.001 0.000 0.219 254 A C 2.058 179.485 177.584 -0.261 0.000 1.158 254 A CA 0.862 52.711 52.037 -0.313 0.000 0.661 254 A CB -0.625 18.120 19.000 -0.424 0.000 0.801 254 A HN 0.363 nan 8.150 nan 0.000 0.452 255 L N -0.673 120.350 121.223 -0.334 0.000 2.551 255 L HA 0.062 4.403 4.340 0.001 0.000 0.228 255 L C 1.611 178.384 176.870 -0.163 0.000 1.153 255 L CA 1.491 56.150 54.840 -0.302 0.000 0.851 255 L CB -0.455 41.360 42.059 -0.407 0.000 0.959 255 L HN 0.348 nan 8.230 nan 0.000 0.451 256 E N -1.800 118.327 120.200 -0.121 0.000 2.479 256 E HA -0.033 4.318 4.350 0.001 0.000 0.193 256 E C 0.340 176.895 176.600 -0.075 0.000 1.049 256 E CA -0.007 56.349 56.400 -0.073 0.000 0.870 256 E CB -0.112 29.562 29.700 -0.043 0.000 0.944 256 E HN 0.306 nan 8.360 nan 0.000 0.492 257 H N 0.185 119.127 119.070 -0.213 0.000 2.886 257 H HA 0.032 4.588 4.556 0.001 0.000 0.329 257 H C -1.837 173.352 175.328 -0.232 0.000 1.044 257 H CA -1.671 54.159 56.048 -0.363 0.000 1.456 257 H CB 1.359 30.852 29.762 -0.449 0.000 1.464 257 H HN -0.058 nan 8.280 nan 0.000 0.573 258 P HA -0.106 nan 4.420 nan 0.000 0.219 258 P C 0.963 178.301 177.300 0.065 0.000 1.146 258 P CA 1.073 64.162 63.100 -0.018 0.000 0.808 258 P CB 0.289 31.939 31.700 -0.083 0.000 0.779 259 E N -0.940 119.404 120.200 0.240 0.000 2.516 259 E HA 0.005 4.355 4.350 0.001 0.000 0.199 259 E C 0.896 177.446 176.600 -0.084 0.000 1.069 259 E CA 0.558 56.966 56.400 0.012 0.000 0.876 259 E CB -0.110 29.515 29.700 -0.124 0.000 0.843 259 E HN 0.347 nan 8.360 nan 0.000 0.530 260 L N -0.283 120.901 121.223 -0.065 0.000 3.184 260 L HA 0.083 4.423 4.340 0.001 0.000 0.283 260 L C 1.903 178.718 176.870 -0.092 0.000 1.218 260 L CA -0.009 54.766 54.840 -0.108 0.000 1.028 260 L CB 0.406 42.379 42.059 -0.143 0.000 1.400 260 L HN 0.011 nan 8.230 nan 0.000 0.591 261 S N -0.028 115.632 115.700 -0.066 0.000 2.374 261 S HA -0.247 4.223 4.470 0.001 0.000 0.227 261 S C 1.567 176.129 174.600 -0.064 0.000 1.037 261 S CA 1.650 59.814 58.200 -0.060 0.000 1.024 261 S CB -0.137 63.035 63.200 -0.047 0.000 0.861 261 S HN 0.457 nan 8.310 nan 0.000 0.456 262 E N 1.077 121.232 120.200 -0.075 0.000 2.072 262 E HA 0.056 4.407 4.350 0.001 0.000 0.190 262 E C 2.004 178.548 176.600 -0.092 0.000 0.982 262 E CA 0.792 57.146 56.400 -0.078 0.000 0.803 262 E CB -0.416 29.230 29.700 -0.090 0.000 0.755 262 E HN 0.385 nan 8.360 nan 0.000 0.453 263 L N 1.850 122.999 121.223 -0.123 0.000 1.989 263 L HA -0.220 4.120 4.340 0.001 0.000 0.211 263 L C 2.106 178.933 176.870 -0.070 0.000 1.071 263 L CA 2.026 56.783 54.840 -0.137 0.000 0.749 263 L CB -0.600 41.365 42.059 -0.157 0.000 0.890 263 L HN -0.003 nan 8.230 nan 0.000 0.431 264 K N -1.572 118.782 120.400 -0.078 0.000 2.173 264 K HA -0.219 4.101 4.320 0.001 0.000 0.207 264 K C 1.799 178.394 176.600 -0.010 0.000 1.046 264 K CA 2.040 58.296 56.287 -0.053 0.000 0.929 264 K CB -0.204 32.254 32.500 -0.071 0.000 0.720 264 K HN 0.469 nan 8.250 nan 0.000 0.453 265 T N 0.625 115.171 114.554 -0.013 0.000 2.770 265 T HA -0.099 4.252 4.350 0.001 0.000 0.263 265 T C 1.817 176.541 174.700 0.041 0.000 1.039 265 T CA 1.535 63.638 62.100 0.004 0.000 1.142 265 T CB -0.131 68.730 68.868 -0.012 0.000 0.868 265 T HN 0.332 nan 8.240 nan 0.000 0.435 266 V N 0.312 120.256 119.914 0.050 0.000 2.548 266 V HA -0.104 4.016 4.120 0.001 0.000 0.249 266 V C 2.338 178.598 176.094 0.278 0.000 1.055 266 V CA 1.873 64.251 62.300 0.130 0.000 1.065 266 V CB -1.789 30.083 31.823 0.080 0.000 0.681 266 V HN 0.361 nan 8.190 nan 0.000 0.462 267 T N 1.635 116.329 114.554 0.234 0.000 2.714 267 T HA -0.178 4.172 4.350 0.001 0.000 0.268 267 T C 1.776 176.613 174.700 0.228 0.000 1.036 267 T CA 2.229 64.516 62.100 0.311 0.000 1.148 267 T CB -0.914 68.071 68.868 0.196 0.000 0.856 267 T HN 0.758 nan 8.240 nan 0.000 0.462 268 G N -0.147 108.732 108.800 0.132 0.000 2.511 268 G HA2 -0.113 3.847 3.960 0.001 0.000 0.217 268 G HA3 -0.113 3.847 3.960 0.001 0.000 0.217 268 G C 1.642 176.553 174.900 0.019 0.000 1.133 268 G CA 1.007 46.143 45.100 0.060 0.000 0.792 268 G HN 0.426 nan 8.290 nan 0.000 0.539 269 T N 0.028 114.615 114.554 0.055 0.000 2.746 269 T HA -0.032 4.318 4.350 0.001 0.000 0.267 269 T C 0.773 175.389 174.700 -0.140 0.000 1.039 269 T CA 0.743 62.848 62.100 0.009 0.000 1.142 269 T CB -0.099 68.831 68.868 0.103 0.000 0.866 269 T HN 0.242 nan 8.240 nan 0.000 0.444 270 N N -0.660 117.842 118.700 -0.330 0.000 2.336 270 N HA 0.221 4.961 4.740 0.001 0.000 0.290 270 N C -2.418 172.665 175.510 -0.712 0.000 1.058 270 N CA -1.681 50.927 53.050 -0.737 0.000 0.865 270 N CB 2.523 40.086 38.487 -1.540 0.000 1.581 270 N HN -0.110 nan 8.380 nan 0.000 0.480 271 P HA -0.097 nan 4.420 nan 0.000 0.219 271 P C 1.405 178.545 177.300 -0.266 0.000 1.146 271 P CA 0.789 63.735 63.100 -0.255 0.000 0.808 271 P CB 0.596 32.185 31.700 -0.186 0.000 0.779 272 V N -0.718 118.918 119.914 -0.464 0.000 2.490 272 V HA -0.189 3.931 4.120 0.001 0.000 0.250 272 V C 1.904 177.956 176.094 -0.070 0.000 1.061 272 V CA 1.646 63.747 62.300 -0.331 0.000 1.064 272 V CB -1.432 30.150 31.823 -0.402 0.000 0.670 272 V HN -0.031 nan 8.190 nan 0.000 0.461 273 F N 0.506 120.464 119.950 0.013 0.000 2.732 273 F HA 0.560 5.088 4.527 0.001 0.000 0.303 273 F C 1.284 177.228 175.800 0.240 0.000 1.110 273 F CA -0.875 57.228 58.000 0.171 0.000 1.355 273 F CB -1.607 37.499 39.000 0.176 0.000 1.081 273 F HN 0.021 nan 8.300 nan 0.000 0.565 274 A N 0.584 123.528 122.820 0.206 0.000 2.448 274 A HA 0.446 4.766 4.320 0.001 0.000 0.239 274 A C 1.968 179.579 177.584 0.045 0.000 1.080 274 A CA 0.391 52.498 52.037 0.117 0.000 0.779 274 A CB -0.178 18.836 19.000 0.023 0.000 1.026 274 A HN 0.443 nan 8.150 nan 0.000 0.499 275 G N 0.464 109.138 108.800 -0.209 0.000 2.469 275 G HA2 -0.040 3.921 3.960 0.001 0.000 0.220 275 G HA3 -0.040 3.921 3.960 0.001 0.000 0.220 275 G C 1.474 176.210 174.900 -0.274 0.000 1.136 275 G CA 1.469 46.132 45.100 -0.729 0.000 0.759 275 G HN 1.322 nan 8.290 nan 0.000 0.562 276 A N 0.646 123.416 122.820 -0.082 0.000 2.067 276 A HA -0.011 4.310 4.320 0.001 0.000 0.219 276 A C 2.211 179.813 177.584 0.030 0.000 1.158 276 A CA 1.653 53.684 52.037 -0.010 0.000 0.661 276 A CB -0.203 18.796 19.000 -0.003 0.000 0.801 276 A HN 0.362 nan 8.150 nan 0.000 0.452 277 N N -1.700 117.032 118.700 0.054 0.000 2.402 277 N HA 0.007 4.748 4.740 0.001 0.000 0.174 277 N C 1.310 176.885 175.510 0.109 0.000 1.027 277 N CA 0.851 53.938 53.050 0.062 0.000 0.891 277 N CB -0.406 38.092 38.487 0.019 0.000 1.016 277 N HN 0.567 nan 8.380 nan 0.000 0.439 278 Y N 1.735 122.031 120.300 -0.006 0.000 2.181 278 Y HA -0.065 4.486 4.550 0.001 0.000 0.288 278 Y C 2.436 178.415 175.900 0.131 0.000 1.146 278 Y CA 1.355 59.508 58.100 0.088 0.000 1.164 278 Y CB -0.380 38.104 38.460 0.039 0.000 0.982 278 Y HN 0.040 nan 8.280 nan 0.000 0.515 279 A N -0.168 122.770 122.820 0.196 0.000 1.873 279 A HA -0.074 4.247 4.320 0.001 0.000 0.215 279 A C 2.431 180.078 177.584 0.106 0.000 1.186 279 A CA 1.587 53.703 52.037 0.130 0.000 0.616 279 A CB -1.268 17.779 19.000 0.078 0.000 0.823 279 A HN 0.384 nan 8.150 nan 0.000 0.442 280 A N -1.042 121.837 122.820 0.097 0.000 1.908 280 A HA -0.219 4.101 4.320 0.001 0.000 0.218 280 A C 2.109 179.743 177.584 0.084 0.000 1.181 280 A CA 1.593 53.674 52.037 0.074 0.000 0.627 280 A CB -0.895 18.142 19.000 0.061 0.000 0.818 280 A HN 0.909 nan 8.150 nan 0.000 0.445 281 W N 0.688 121.989 121.300 0.002 0.000 2.418 281 W HA -0.030 4.630 4.660 0.001 0.000 0.292 281 W C 2.118 178.661 176.519 0.040 0.000 1.213 281 W CA 1.689 59.042 57.345 0.013 0.000 1.283 281 W CB -0.435 29.012 29.460 -0.022 0.000 1.119 281 W HN 0.403 nan 8.180 nan 0.000 0.542 282 A N 0.600 123.477 122.820 0.095 0.000 1.930 282 A HA -0.124 4.197 4.320 0.001 0.000 0.217 282 A C 2.168 179.691 177.584 -0.101 0.000 1.175 282 A CA 1.976 54.001 52.037 -0.021 0.000 0.627 282 A CB -1.063 17.972 19.000 0.058 0.000 0.815 282 A HN 0.099 nan 8.150 nan 0.000 0.443 283 V N 0.958 120.841 119.914 -0.052 0.000 2.427 283 V HA -0.208 3.912 4.120 0.001 0.000 0.248 283 V C 2.476 178.514 176.094 -0.093 0.000 1.051 283 V CA 2.129 64.399 62.300 -0.050 0.000 1.048 283 V CB -0.870 30.950 31.823 -0.006 0.000 0.666 283 V HN 0.684 nan 8.190 nan 0.000 0.456 284 N N 0.232 118.848 118.700 -0.140 0.000 2.166 284 N HA -0.127 4.613 4.740 0.001 0.000 0.186 284 N C 1.643 177.012 175.510 -0.235 0.000 1.019 284 N CA 1.456 54.403 53.050 -0.173 0.000 0.856 284 N CB -0.203 38.172 38.487 -0.186 0.000 0.993 284 N HN 0.293 nan 8.380 nan 0.000 0.426 285 V N 1.135 120.845 119.914 -0.340 0.000 2.244 285 V HA -0.185 3.936 4.120 0.001 0.000 0.244 285 V C 2.474 178.493 176.094 -0.126 0.000 1.042 285 V CA 1.877 64.027 62.300 -0.251 0.000 1.006 285 V CB -1.245 30.447 31.823 -0.218 0.000 0.641 285 V HN 0.404 nan 8.190 nan 0.000 0.446 286 A N -0.602 122.153 122.820 -0.108 0.000 1.940 286 A HA -0.383 3.938 4.320 0.001 0.000 0.221 286 A C 2.116 179.648 177.584 -0.088 0.000 1.190 286 A CA 2.557 54.544 52.037 -0.083 0.000 0.647 286 A CB -0.663 18.299 19.000 -0.062 0.000 0.821 286 A HN 0.706 nan 8.150 nan 0.000 0.457 287 Q N -0.824 118.928 119.800 -0.081 0.000 2.170 287 Q HA -0.081 4.259 4.340 0.001 0.000 0.203 287 Q C 1.946 177.906 176.000 -0.067 0.000 0.976 287 Q CA 1.826 57.591 55.803 -0.063 0.000 0.858 287 Q CB -0.345 28.363 28.738 -0.050 0.000 0.907 287 Q HN 0.835 nan 8.270 nan 0.000 0.433 288 V N -2.948 116.916 119.914 -0.084 0.000 3.660 288 V HA 0.193 4.314 4.120 0.001 0.000 0.276 288 V C 0.683 176.717 176.094 -0.101 0.000 1.317 288 V CA -0.015 62.240 62.300 -0.075 0.000 1.097 288 V CB 0.301 32.086 31.823 -0.063 0.000 0.863 288 V HN 0.060 nan 8.190 nan 0.000 0.438 289 I N 4.365 124.840 120.570 -0.158 0.000 2.337 289 I HA 0.444 4.614 4.170 0.001 0.000 0.285 289 I C -0.501 175.465 176.117 -0.252 0.000 1.041 289 I CA -0.345 60.787 61.300 -0.281 0.000 1.199 289 I CB 0.604 38.250 38.000 -0.589 0.000 1.370 289 I HN 0.448 nan 8.210 nan 0.000 0.470 290 D N 3.371 123.663 120.400 -0.180 0.000 2.388 290 D HA 0.183 4.823 4.640 0.001 0.000 0.254 290 D C 1.041 177.263 176.300 -0.130 0.000 1.111 290 D CA -0.654 53.271 54.000 -0.126 0.000 0.993 290 D CB 0.914 41.667 40.800 -0.078 0.000 1.118 290 D HN 0.198 nan 8.370 nan 0.000 0.502 291 S N -0.577 115.072 115.700 -0.085 0.000 2.381 291 S HA -0.339 4.132 4.470 0.001 0.000 0.230 291 S C 1.553 176.125 174.600 -0.047 0.000 1.052 291 S CA 2.131 60.297 58.200 -0.058 0.000 1.068 291 S CB -0.454 62.726 63.200 -0.033 0.000 0.918 291 S HN 0.719 nan 8.310 nan 0.000 0.448 292 E N -0.471 119.705 120.200 -0.040 0.000 2.051 292 E HA -0.137 4.213 4.350 0.001 0.000 0.192 292 E C 1.891 178.480 176.600 -0.017 0.000 0.991 292 E CA 1.777 58.164 56.400 -0.022 0.000 0.799 292 E CB -0.431 29.259 29.700 -0.015 0.000 0.748 292 E HN 0.501 nan 8.360 nan 0.000 0.449 293 T N 0.556 115.084 114.554 -0.044 0.000 2.821 293 T HA -0.049 4.301 4.350 0.001 0.000 0.267 293 T C 1.922 176.605 174.700 -0.028 0.000 1.046 293 T CA 1.160 63.239 62.100 -0.034 0.000 1.139 293 T CB -0.339 68.486 68.868 -0.071 0.000 0.871 293 T HN 0.378 nan 8.240 nan 0.000 0.454 294 A N 1.945 124.682 122.820 -0.137 0.000 2.019 294 A HA -0.126 4.194 4.320 0.001 0.000 0.219 294 A C 1.823 179.518 177.584 0.185 0.000 1.164 294 A CA 1.467 53.441 52.037 -0.105 0.000 0.644 294 A CB -0.391 18.469 19.000 -0.234 0.000 0.805 294 A HN 0.343 nan 8.150 nan 0.000 0.449 295 D N -0.550 119.900 120.400 0.084 0.000 2.340 295 D HA 0.036 4.676 4.640 0.001 0.000 0.220 295 D C 0.120 176.464 176.300 0.074 0.000 1.039 295 D CA 0.255 54.301 54.000 0.076 0.000 0.866 295 D CB -0.008 40.812 40.800 0.034 0.000 0.913 295 D HN 0.394 nan 8.370 nan 0.000 0.523 296 N N 1.215 119.973 118.700 0.096 0.000 2.399 296 N HA 0.095 4.835 4.740 0.001 0.000 0.284 296 N C 0.661 176.248 175.510 0.128 0.000 1.025 296 N CA -0.363 52.739 53.050 0.087 0.000 0.885 296 N CB 1.961 40.484 38.487 0.061 0.000 1.339 296 N HN -0.082 nan 8.380 nan 0.000 0.487 297 L N 2.562 123.857 121.223 0.120 0.000 2.046 297 L HA -0.133 4.208 4.340 0.001 0.000 0.208 297 L C 1.921 178.860 176.870 0.115 0.000 1.077 297 L CA 1.676 56.597 54.840 0.136 0.000 0.747 297 L CB -0.027 42.102 42.059 0.116 0.000 0.896 297 L HN 0.651 nan 8.230 nan 0.000 0.432 298 E N 0.416 120.669 120.200 0.088 0.000 2.110 298 E HA -0.242 4.108 4.350 0.001 0.000 0.193 298 E C 2.100 178.745 176.600 0.075 0.000 0.988 298 E CA 1.574 58.017 56.400 0.072 0.000 0.804 298 E CB 0.081 29.816 29.700 0.059 0.000 0.745 298 E HN 0.332 nan 8.360 nan 0.000 0.458 299 K N -0.946 119.501 120.400 0.078 0.000 2.076 299 K HA -0.007 4.314 4.320 0.001 0.000 0.204 299 K C 2.234 178.889 176.600 0.092 0.000 1.051 299 K CA 1.405 57.734 56.287 0.070 0.000 0.949 299 K CB -0.135 32.397 32.500 0.052 0.000 0.726 299 K HN 0.068 nan 8.250 nan 0.000 0.443 300 T N 0.907 115.545 114.554 0.139 0.000 2.635 300 T HA -0.165 4.186 4.350 0.001 0.000 0.267 300 T C 1.846 176.656 174.700 0.184 0.000 1.040 300 T CA 2.079 64.311 62.100 0.219 0.000 1.156 300 T CB -0.423 68.694 68.868 0.415 0.000 0.863 300 T HN 0.303 nan 8.240 nan 0.000 0.430 301 T N 2.103 116.741 114.554 0.141 0.000 2.684 301 T HA -0.094 4.257 4.350 0.001 0.000 0.267 301 T C 2.357 177.120 174.700 0.105 0.000 1.036 301 T CA 1.297 63.464 62.100 0.112 0.000 1.148 301 T CB -0.694 68.221 68.868 0.079 0.000 0.863 301 T HN 0.441 nan 8.240 nan 0.000 0.436 302 A N 1.596 124.467 122.820 0.085 0.000 1.908 302 A HA 0.076 4.397 4.320 0.001 0.000 0.218 302 A C 2.674 180.304 177.584 0.078 0.000 1.181 302 A CA 2.024 54.103 52.037 0.070 0.000 0.627 302 A CB -1.188 17.848 19.000 0.059 0.000 0.818 302 A HN 0.540 nan 8.150 nan 0.000 0.445 303 A N -0.587 122.282 122.820 0.082 0.000 1.930 303 A HA 0.027 4.347 4.320 0.001 0.000 0.217 303 A C 2.151 179.791 177.584 0.094 0.000 1.175 303 A CA 1.454 53.534 52.037 0.071 0.000 0.627 303 A CB -0.487 18.541 19.000 0.047 0.000 0.815 303 A HN 0.476 nan 8.150 nan 0.000 0.443 304 L N 0.189 121.502 121.223 0.150 0.000 2.179 304 L HA -0.099 4.242 4.340 0.001 0.000 0.208 304 L C 2.844 179.886 176.870 0.287 0.000 1.096 304 L CA 1.223 56.193 54.840 0.216 0.000 0.779 304 L CB -0.420 41.824 42.059 0.309 0.000 0.922 304 L HN 0.579 nan 8.230 nan 0.000 0.443 305 S N 0.888 116.720 115.700 0.220 0.000 2.493 305 S HA -0.152 4.318 4.470 0.001 0.000 0.243 305 S C 1.540 176.205 174.600 0.109 0.000 0.991 305 S CA 1.051 59.363 58.200 0.187 0.000 0.957 305 S CB -0.645 62.607 63.200 0.085 0.000 0.756 305 S HN 0.633 nan 8.310 nan 0.000 0.521 306 I N -2.061 118.589 120.570 0.133 0.000 3.927 306 I HA 0.483 4.653 4.170 0.001 0.000 0.332 306 I C -0.345 175.898 176.117 0.209 0.000 1.485 306 I CA -0.671 60.705 61.300 0.127 0.000 1.131 306 I CB 0.056 38.106 38.000 0.084 0.000 1.092 306 I HN 0.079 nan 8.210 nan 0.000 0.410 307 L N 3.790 125.162 121.223 0.249 0.000 2.357 307 L HA 0.575 4.915 4.340 0.001 0.000 0.273 307 L C -2.137 174.944 176.870 0.351 0.000 1.080 307 L CA -1.737 53.249 54.840 0.243 0.000 0.803 307 L CB 1.327 43.410 42.059 0.041 0.000 1.174 307 L HN 0.005 nan 8.230 nan 0.000 0.443 308 P HA 0.212 nan 4.420 nan 0.000 0.280 308 P C 0.367 177.747 177.300 0.132 0.000 1.272 308 P CA -0.078 62.986 63.100 -0.060 0.000 0.819 308 P CB 1.397 32.639 31.700 -0.763 0.000 1.122 309 G N 0.315 109.124 108.800 0.014 0.000 2.159 309 G HA2 -0.283 3.678 3.960 0.001 0.000 0.256 309 G HA3 -0.283 3.678 3.960 0.001 0.000 0.256 309 G C 0.839 175.680 174.900 -0.100 0.000 0.977 309 G CA 0.205 45.330 45.100 0.042 0.000 0.652 309 G HN 0.515 nan 8.290 nan 0.000 0.531 310 I N 0.981 121.431 120.570 -0.201 0.000 2.614 310 I HA 0.004 4.174 4.170 0.001 0.000 0.258 310 I C 2.675 178.439 176.117 -0.589 0.000 1.189 310 I CA 1.605 62.509 61.300 -0.661 0.000 1.462 310 I CB -0.241 37.418 38.000 -0.569 0.000 1.092 310 I HN 0.279 nan 8.210 nan 0.000 0.442 311 G N -0.375 108.192 108.800 -0.387 0.000 2.479 311 G HA2 -0.224 3.737 3.960 0.001 0.000 0.220 311 G HA3 -0.224 3.737 3.960 0.001 0.000 0.220 311 G C 1.642 176.377 174.900 -0.274 0.000 1.115 311 G CA 0.933 45.839 45.100 -0.323 0.000 0.757 311 G HN 0.421 nan 8.290 nan 0.000 0.560 312 S N -0.353 115.166 115.700 -0.301 0.000 2.357 312 S HA -0.098 4.372 4.470 0.001 0.000 0.221 312 S C 2.305 176.652 174.600 -0.421 0.000 1.031 312 S CA 0.995 59.039 58.200 -0.261 0.000 0.982 312 S CB -0.317 62.684 63.200 -0.332 0.000 0.853 312 S HN 0.204 nan 8.310 nan 0.000 0.458 313 V N 1.736 121.283 119.914 -0.612 0.000 2.667 313 V HA 0.078 4.198 4.120 0.001 0.000 0.252 313 V C 1.573 177.596 176.094 -0.118 0.000 1.065 313 V CA 1.352 63.413 62.300 -0.398 0.000 1.083 313 V CB -0.444 31.106 31.823 -0.456 0.000 0.692 313 V HN 0.479 nan 8.190 nan 0.000 0.468 314 M N -0.092 119.220 119.600 -0.479 0.000 2.556 314 M HA 0.305 4.785 4.480 0.001 0.000 0.245 314 M C 1.432 177.489 176.300 -0.406 0.000 1.128 314 M CA 0.882 55.769 55.300 -0.688 0.000 1.069 314 M CB 0.075 32.016 32.600 -1.098 0.000 1.469 314 M HN 0.491 nan 8.290 nan 0.000 0.494 315 G N 2.761 111.214 108.800 -0.578 0.000 2.295 315 G HA2 -0.239 3.721 3.960 0.001 0.000 0.287 315 G HA3 -0.239 3.721 3.960 0.001 0.000 0.287 315 G C -0.163 174.524 174.900 -0.356 0.000 1.055 315 G CA -0.033 44.358 45.100 -1.183 0.000 0.922 315 G HN 0.504 nan 8.290 nan 0.000 0.503 316 I N 0.420 120.879 120.570 -0.184 0.000 2.362 316 I HA 0.683 4.853 4.170 0.001 0.000 0.289 316 I C 0.365 176.472 176.117 -0.017 0.000 0.994 316 I CA -0.274 60.898 61.300 -0.214 0.000 1.158 316 I CB 1.689 39.446 38.000 -0.405 0.000 1.315 316 I HN 0.433 nan 8.210 nan 0.000 0.451 317 A N 4.241 127.102 122.820 0.067 0.000 2.604 317 A HA 0.449 4.769 4.320 0.001 0.000 0.295 317 A C -0.473 177.188 177.584 0.128 0.000 1.067 317 A CA -0.608 51.505 52.037 0.126 0.000 0.683 317 A CB 1.116 20.207 19.000 0.152 0.000 1.281 317 A HN 0.847 nan 8.150 nan 0.000 0.407 318 D N 0.566 121.002 120.400 0.060 0.000 2.733 318 D HA -0.225 4.416 4.640 0.001 0.000 0.232 318 D C 0.998 177.325 176.300 0.045 0.000 1.161 318 D CA 2.261 56.294 54.000 0.054 0.000 0.653 318 D CB -1.465 39.373 40.800 0.064 0.000 1.052 318 D HN 2.304 nan 8.370 nan 0.000 0.424 319 G N -1.251 107.575 108.800 0.044 0.000 2.160 319 G HA2 0.037 3.998 3.960 0.001 0.000 0.244 319 G HA3 0.037 3.998 3.960 0.001 0.000 0.244 319 G C 0.175 175.086 174.900 0.017 0.000 1.022 319 G CA 0.499 45.665 45.100 0.110 0.000 0.741 319 G HN 1.340 nan 8.290 nan 0.000 0.508 320 A N -1.245 121.407 122.820 -0.281 0.000 2.549 320 A HA 0.804 5.124 4.320 0.001 0.000 0.297 320 A C -0.482 176.600 177.584 -0.836 0.000 1.061 320 A CA -0.182 51.569 52.037 -0.478 0.000 0.690 320 A CB 1.906 20.671 19.000 -0.393 0.000 1.287 320 A HN 1.283 nan 8.150 nan 0.000 0.402 321 V N 4.144 123.646 119.914 -0.686 0.000 2.320 321 V HA 0.225 4.345 4.120 0.001 0.000 0.265 321 V C 0.837 176.703 176.094 -0.380 0.000 1.048 321 V CA -0.265 61.708 62.300 -0.544 0.000 0.865 321 V CB -0.136 31.444 31.823 -0.405 0.000 1.043 321 V HN 0.991 nan 8.190 nan 0.000 0.474 322 H N 2.451 121.425 119.070 -0.161 0.000 2.329 322 H HA 0.047 4.603 4.556 0.001 0.000 0.306 322 H C 0.570 175.905 175.328 0.012 0.000 1.062 322 H CA 0.824 56.824 56.048 -0.080 0.000 1.364 322 H CB 0.164 29.876 29.762 -0.084 0.000 1.409 322 H HN 0.609 nan 8.280 nan 0.000 0.519 323 H N 2.883 121.927 119.070 -0.043 0.000 3.356 323 H HA 0.000 4.557 4.556 0.001 0.000 0.260 323 H C 0.585 175.898 175.328 -0.026 0.000 1.570 323 H CA -0.237 55.782 56.048 -0.048 0.000 1.547 323 H CB -0.903 28.847 29.762 -0.021 0.000 1.774 323 H HN 0.500 nan 8.280 nan 0.000 0.542 324 N N 0.212 118.932 118.700 0.034 0.000 2.238 324 N HA -0.022 4.719 4.740 0.001 0.000 0.222 324 N C -0.303 175.149 175.510 -0.096 0.000 1.133 324 N CA -0.357 52.652 53.050 -0.068 0.000 0.854 324 N CB 0.427 38.857 38.487 -0.096 0.000 1.041 324 N HN 0.326 nan 8.380 nan 0.000 0.510 325 T N -3.826 110.671 114.554 -0.095 0.000 2.906 325 T HA 0.408 4.758 4.350 0.001 0.000 0.295 325 T C 0.487 175.077 174.700 -0.183 0.000 1.061 325 T CA -0.640 61.379 62.100 -0.135 0.000 1.000 325 T CB 2.070 70.868 68.868 -0.115 0.000 1.103 325 T HN -0.194 nan 8.240 nan 0.000 0.486 326 E N 0.267 120.330 120.200 -0.228 0.000 2.273 326 E HA -0.139 4.211 4.350 0.001 0.000 0.198 326 E C 1.749 178.214 176.600 -0.224 0.000 1.002 326 E CA 1.348 57.574 56.400 -0.290 0.000 0.828 326 E CB -0.011 29.525 29.700 -0.274 0.000 0.747 326 E HN 0.832 nan 8.360 nan 0.000 0.491 327 E N 0.065 120.161 120.200 -0.173 0.000 2.060 327 E HA -0.070 4.280 4.350 0.001 0.000 0.189 327 E C 1.614 178.119 176.600 -0.158 0.000 0.974 327 E CA 0.854 57.164 56.400 -0.149 0.000 0.808 327 E CB -0.021 29.606 29.700 -0.123 0.000 0.768 327 E HN 0.301 nan 8.360 nan 0.000 0.453 328 I N -0.239 120.227 120.570 -0.174 0.000 2.676 328 I HA -0.100 4.070 4.170 0.001 0.000 0.259 328 I C 2.148 178.118 176.117 -0.244 0.000 1.194 328 I CA 0.373 61.526 61.300 -0.245 0.000 1.473 328 I CB -0.366 37.422 38.000 -0.352 0.000 1.096 328 I HN -0.041 nan 8.210 nan 0.000 0.443 329 V N 1.295 121.116 119.914 -0.155 0.000 2.379 329 V HA -0.199 3.921 4.120 0.001 0.000 0.245 329 V C 2.845 178.866 176.094 -0.122 0.000 1.044 329 V CA 1.929 64.186 62.300 -0.071 0.000 1.036 329 V CB -0.887 30.888 31.823 -0.081 0.000 0.664 329 V HN 0.532 nan 8.190 nan 0.000 0.453 330 A N -0.952 121.774 122.820 -0.157 0.000 1.902 330 A HA -0.267 4.053 4.320 0.001 0.000 0.217 330 A C 2.159 179.688 177.584 -0.092 0.000 1.181 330 A CA 1.816 53.774 52.037 -0.131 0.000 0.623 330 A CB -0.437 18.479 19.000 -0.140 0.000 0.818 330 A HN 0.617 nan 8.150 nan 0.000 0.443 331 Q N -0.874 118.862 119.800 -0.108 0.000 2.020 331 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 331 Q C 2.506 178.484 176.000 -0.037 0.000 0.982 331 Q CA 1.747 57.490 55.803 -0.101 0.000 0.838 331 Q CB -0.309 28.344 28.738 -0.141 0.000 0.899 331 Q HN 0.643 nan 8.270 nan 0.000 0.423 332 S N 0.429 116.125 115.700 -0.006 0.000 2.356 332 S HA -0.114 4.356 4.470 0.001 0.000 0.223 332 S C 1.940 176.688 174.600 0.247 0.000 1.032 332 S CA 0.892 59.201 58.200 0.182 0.000 1.005 332 S CB -0.204 63.148 63.200 0.253 0.000 0.867 332 S HN 0.279 nan 8.310 nan 0.000 0.449 333 I N 1.541 122.195 120.570 0.140 0.000 2.286 333 I HA -0.170 4.000 4.170 0.001 0.000 0.248 333 I C 2.701 178.928 176.117 0.184 0.000 1.115 333 I CA 1.062 62.451 61.300 0.150 0.000 1.392 333 I CB -0.520 37.458 38.000 -0.037 0.000 1.065 333 I HN 0.340 nan 8.210 nan 0.000 0.418 334 A N 0.990 123.865 122.820 0.091 0.000 1.858 334 A HA -0.208 4.112 4.320 0.001 0.000 0.216 334 A C 2.256 179.907 177.584 0.111 0.000 1.190 334 A CA 1.530 53.609 52.037 0.069 0.000 0.617 334 A CB -0.893 18.100 19.000 -0.012 0.000 0.827 334 A HN 0.353 nan 8.150 nan 0.000 0.443 335 L N 0.556 121.846 121.223 0.110 0.000 1.971 335 L HA -0.182 4.159 4.340 0.001 0.000 0.215 335 L C 2.711 179.740 176.870 0.265 0.000 1.072 335 L CA 3.001 57.926 54.840 0.141 0.000 0.758 335 L CB -0.996 41.086 42.059 0.038 0.000 0.889 335 L HN 0.459 nan 8.230 nan 0.000 0.433 336 S N -1.686 114.242 115.700 0.381 0.000 2.370 336 S HA -0.255 4.216 4.470 0.001 0.000 0.226 336 S C 2.281 176.965 174.600 0.140 0.000 1.033 336 S CA 1.992 60.433 58.200 0.403 0.000 1.011 336 S CB -0.859 62.641 63.200 0.499 0.000 0.852 336 S HN 0.696 nan 8.310 nan 0.000 0.457 337 S N 0.574 116.367 115.700 0.155 0.000 2.348 337 S HA -0.068 4.402 4.470 0.001 0.000 0.221 337 S C 1.880 176.445 174.600 -0.058 0.000 1.033 337 S CA 1.346 59.523 58.200 -0.038 0.000 1.010 337 S CB -0.828 62.500 63.200 0.212 0.000 0.891 337 S HN 0.478 nan 8.310 nan 0.000 0.442 338 L N 1.369 122.625 121.223 0.055 0.000 2.043 338 L HA -0.013 4.328 4.340 0.001 0.000 0.212 338 L C 2.500 179.318 176.870 -0.086 0.000 1.075 338 L CA 1.975 56.853 54.840 0.064 0.000 0.752 338 L CB -0.679 41.507 42.059 0.211 0.000 0.891 338 L HN 0.439 nan 8.230 nan 0.000 0.432 339 M N -2.493 117.082 119.600 -0.041 0.000 2.175 339 M HA -0.193 4.288 4.480 0.001 0.000 0.264 339 M C 2.081 178.275 176.300 -0.176 0.000 1.063 339 M CA 1.254 56.464 55.300 -0.150 0.000 1.119 339 M CB -0.271 32.388 32.600 0.097 0.000 1.377 339 M HN 0.093 nan 8.290 nan 0.000 0.415 340 V N 0.300 120.096 119.914 -0.195 0.000 2.343 340 V HA -0.263 3.857 4.120 0.001 0.000 0.247 340 V C 2.586 178.600 176.094 -0.133 0.000 1.051 340 V CA 1.994 64.156 62.300 -0.230 0.000 1.036 340 V CB -1.166 30.331 31.823 -0.543 0.000 0.654 340 V HN 0.530 nan 8.190 nan 0.000 0.451 341 A N -0.949 121.797 122.820 -0.123 0.000 1.933 341 A HA -0.235 4.086 4.320 0.001 0.000 0.218 341 A C 2.168 179.704 177.584 -0.080 0.000 1.175 341 A CA 1.541 53.544 52.037 -0.057 0.000 0.628 341 A CB -0.374 18.605 19.000 -0.036 0.000 0.814 341 A HN 0.522 nan 8.150 nan 0.000 0.444 342 Q N -0.785 118.911 119.800 -0.174 0.000 2.187 342 Q HA 0.069 4.409 4.340 0.001 0.000 0.199 342 Q C 2.264 178.229 176.000 -0.059 0.000 0.957 342 Q CA 1.438 57.147 55.803 -0.158 0.000 0.857 342 Q CB -0.616 27.892 28.738 -0.383 0.000 0.929 342 Q HN 0.656 nan 8.270 nan 0.000 0.453 343 A N 0.405 123.180 122.820 -0.074 0.000 2.021 343 A HA -0.005 4.315 4.320 0.001 0.000 0.216 343 A C 2.111 179.678 177.584 -0.028 0.000 1.163 343 A CA 0.281 52.300 52.037 -0.030 0.000 0.676 343 A CB -0.411 18.564 19.000 -0.042 0.000 0.818 343 A HN 0.267 nan 8.150 nan 0.000 0.453 344 I N 0.165 120.716 120.570 -0.031 0.000 2.151 344 I HA -0.219 3.952 4.170 0.001 0.000 0.243 344 I C -0.534 175.571 176.117 -0.020 0.000 1.080 344 I CA 1.664 62.951 61.300 -0.021 0.000 1.339 344 I CB -1.308 36.692 38.000 0.001 0.000 1.039 344 I HN 0.192 nan 8.210 nan 0.000 0.409 345 P HA -0.141 nan 4.420 nan 0.000 0.216 345 P C 1.852 179.137 177.300 -0.024 0.000 1.150 345 P CA 1.385 64.472 63.100 -0.021 0.000 0.837 345 P CB 0.013 31.697 31.700 -0.025 0.000 0.786 346 L N -2.332 118.879 121.223 -0.020 0.000 2.156 346 L HA -0.049 4.291 4.340 0.001 0.000 0.208 346 L C 2.006 178.872 176.870 -0.007 0.000 1.095 346 L CA 1.168 56.000 54.840 -0.013 0.000 0.770 346 L CB -0.524 41.542 42.059 0.012 0.000 0.914 346 L HN -0.093 nan 8.230 nan 0.000 0.439 347 V N -1.450 118.458 119.914 -0.010 0.000 3.229 347 V HA 0.264 4.385 4.120 0.001 0.000 0.239 347 V C 1.509 177.588 176.094 -0.024 0.000 1.390 347 V CA 0.657 62.949 62.300 -0.012 0.000 1.231 347 V CB 0.867 32.684 31.823 -0.010 0.000 1.025 347 V HN 0.360 nan 8.190 nan 0.000 0.461 348 G N 0.509 109.288 108.800 -0.034 0.000 2.514 348 G HA2 0.182 4.143 3.960 0.001 0.000 0.245 348 G HA3 0.182 4.143 3.960 0.001 0.000 0.245 348 G C 0.650 175.525 174.900 -0.041 0.000 1.488 348 G CA 0.871 45.943 45.100 -0.047 0.000 1.063 348 G HN 0.547 nan 8.290 nan 0.000 0.557 349 E N -1.861 118.309 120.200 -0.049 0.000 2.406 349 E HA 0.116 4.467 4.350 0.001 0.000 0.204 349 E C 1.837 178.418 176.600 -0.031 0.000 0.820 349 E CA -0.126 56.251 56.400 -0.039 0.000 1.136 349 E CB -0.353 29.322 29.700 -0.043 0.000 1.129 349 E HN 0.423 nan 8.360 nan 0.000 0.530 350 L N 0.746 121.947 121.223 -0.037 0.000 2.362 350 L HA 0.390 4.731 4.340 0.001 0.000 0.200 350 L C 0.887 177.756 176.870 -0.001 0.000 1.229 350 L CA -0.389 54.440 54.840 -0.018 0.000 2.770 350 L CB -0.713 41.334 42.059 -0.020 0.000 2.643 350 L HN 0.125 nan 8.230 nan 0.000 1.032 351 V N -1.892 118.033 119.914 0.018 0.000 3.236 351 V HA 0.138 4.258 4.120 0.001 0.000 0.287 351 V C -0.535 175.587 176.094 0.047 0.000 1.491 351 V CA -0.268 62.046 62.300 0.024 0.000 1.037 351 V CB 1.683 33.520 31.823 0.023 0.000 1.160 351 V HN 0.713 nan 8.190 nan 0.000 0.453 352 D N 2.641 123.062 120.400 0.035 0.000 2.242 352 D HA -0.220 4.420 4.640 0.001 0.000 0.190 352 D C 1.256 177.599 176.300 0.070 0.000 1.012 352 D CA 2.834 56.858 54.000 0.039 0.000 0.875 352 D CB -0.799 40.017 40.800 0.027 0.000 0.922 352 D HN 0.885 nan 8.370 nan 0.000 0.448 353 I N -1.130 119.483 120.570 0.071 0.000 3.338 353 I HA 0.000 4.171 4.170 0.001 0.000 0.187 353 I C 2.146 178.338 176.117 0.126 0.000 1.418 353 I CA 0.522 61.873 61.300 0.085 0.000 0.868 353 I CB -0.884 37.158 38.000 0.070 0.000 1.694 353 I HN 0.221 nan 8.210 nan 0.000 0.993 354 G N 0.472 109.348 108.800 0.127 0.000 2.999 354 G HA2 -0.472 3.488 3.960 0.001 0.000 0.335 354 G HA3 -0.472 3.488 3.960 0.001 0.000 0.335 354 G C 1.076 176.103 174.900 0.212 0.000 1.346 354 G CA 1.987 47.184 45.100 0.161 0.000 1.351 354 G HN 1.116 nan 8.290 nan 0.000 0.902 355 F N 2.732 122.758 119.950 0.128 0.000 2.043 355 F HA -0.058 4.470 4.527 0.001 0.000 0.297 355 F C 3.057 178.986 175.800 0.215 0.000 1.118 355 F CA 3.023 61.124 58.000 0.169 0.000 1.202 355 F CB -0.864 38.209 39.000 0.123 0.000 0.965 355 F HN 0.482 nan 8.300 nan 0.000 0.482 356 A N -0.131 122.762 122.820 0.121 0.000 1.927 356 A HA -0.174 4.146 4.320 0.001 0.000 0.220 356 A C 2.234 179.843 177.584 0.042 0.000 1.185 356 A CA 2.423 54.465 52.037 0.007 0.000 0.639 356 A CB -1.542 17.465 19.000 0.012 0.000 0.820 356 A HN 0.616 nan 8.150 nan 0.000 0.451 357 A N -3.734 119.122 122.820 0.059 0.000 2.252 357 A HA 0.421 4.741 4.320 0.001 0.000 0.213 357 A C 1.675 179.258 177.584 -0.002 0.000 1.188 357 A CA 0.755 52.823 52.037 0.052 0.000 0.863 357 A CB -0.199 18.834 19.000 0.055 0.000 0.893 357 A HN 0.555 nan 8.150 nan 0.000 0.495 358 Y N 0.304 120.578 120.300 -0.044 0.000 2.503 358 Y HA 0.148 4.699 4.550 0.001 0.000 0.236 358 Y C 1.919 177.746 175.900 -0.120 0.000 1.047 358 Y CA 1.019 59.090 58.100 -0.050 0.000 1.267 358 Y CB -0.136 38.322 38.460 -0.003 0.000 1.093 358 Y HN 0.213 nan 8.280 nan 0.000 0.490 359 N N 0.310 119.139 118.700 0.215 0.000 2.223 359 N HA -0.190 4.550 4.740 0.001 0.000 0.185 359 N C 1.685 177.005 175.510 -0.317 0.000 1.016 359 N CA 1.320 54.393 53.050 0.039 0.000 0.863 359 N CB -0.729 37.881 38.487 0.205 0.000 0.983 359 N HN 0.438 nan 8.380 nan 0.000 0.429 360 F N 1.284 120.740 119.950 -0.823 0.000 2.084 360 F HA -0.128 4.399 4.527 0.001 0.000 0.296 360 F C 2.073 177.750 175.800 -0.205 0.000 1.111 360 F CA 1.006 58.637 58.000 -0.614 0.000 1.224 360 F CB -0.471 38.153 39.000 -0.627 0.000 0.991 360 F HN -0.202 nan 8.300 nan 0.000 0.471 361 V N 0.616 120.340 119.914 -0.318 0.000 2.343 361 V HA -0.254 3.866 4.120 0.001 0.000 0.247 361 V C 2.507 178.411 176.094 -0.315 0.000 1.051 361 V CA 2.116 64.235 62.300 -0.301 0.000 1.036 361 V CB -0.694 31.044 31.823 -0.141 0.000 0.654 361 V HN 0.292 nan 8.190 nan 0.000 0.451 362 E N 0.024 120.067 120.200 -0.262 0.000 2.031 362 E HA -0.186 4.164 4.350 0.001 0.000 0.193 362 E C 2.555 179.046 176.600 -0.183 0.000 0.994 362 E CA 1.765 58.050 56.400 -0.192 0.000 0.800 362 E CB -0.691 28.952 29.700 -0.096 0.000 0.752 362 E HN 0.533 nan 8.360 nan 0.000 0.447 363 S N 0.289 115.889 115.700 -0.166 0.000 2.356 363 S HA -0.080 4.391 4.470 0.001 0.000 0.223 363 S C 2.106 176.597 174.600 -0.182 0.000 1.032 363 S CA 0.838 58.970 58.200 -0.114 0.000 1.005 363 S CB -0.232 62.948 63.200 -0.033 0.000 0.867 363 S HN 0.247 nan 8.310 nan 0.000 0.449 364 I N 0.778 121.143 120.570 -0.341 0.000 2.493 364 I HA -0.080 4.091 4.170 0.001 0.000 0.254 364 I C 1.865 177.858 176.117 -0.208 0.000 1.160 364 I CA 0.889 62.026 61.300 -0.273 0.000 1.445 364 I CB -0.093 37.647 38.000 -0.433 0.000 1.086 364 I HN 0.391 nan 8.210 nan 0.000 0.433 365 I N 0.470 120.827 120.570 -0.356 0.000 2.315 365 I HA -0.316 3.854 4.170 0.001 0.000 0.248 365 I C 2.108 177.845 176.117 -0.633 0.000 1.117 365 I CA 1.473 62.417 61.300 -0.593 0.000 1.404 365 I CB -0.411 37.284 38.000 -0.509 0.000 1.071 365 I HN 0.325 nan 8.210 nan 0.000 0.419 366 N N 0.977 119.441 118.700 -0.393 0.000 2.166 366 N HA -0.150 4.590 4.740 0.001 0.000 0.186 366 N C 1.850 177.161 175.510 -0.331 0.000 1.019 366 N CA 1.010 53.852 53.050 -0.347 0.000 0.856 366 N CB 0.009 38.400 38.487 -0.159 0.000 0.993 366 N HN 0.231 nan 8.380 nan 0.000 0.426 367 L N -1.022 120.080 121.223 -0.202 0.000 2.109 367 L HA -0.049 4.292 4.340 0.001 0.000 0.207 367 L C 1.641 178.324 176.870 -0.311 0.000 1.086 367 L CA 0.546 55.291 54.840 -0.159 0.000 0.760 367 L CB -0.523 41.513 42.059 -0.039 0.000 0.910 367 L HN 0.145 nan 8.230 nan 0.000 0.437 368 F N 0.882 120.500 119.950 -0.554 0.000 2.069 368 F HA -0.264 4.264 4.527 0.001 0.000 0.298 368 F C 2.803 178.159 175.800 -0.740 0.000 1.113 368 F CA 1.550 59.147 58.000 -0.671 0.000 1.214 368 F CB -0.732 37.935 39.000 -0.554 0.000 0.978 368 F HN 0.043 nan 8.300 nan 0.000 0.474 369 Q N -0.368 119.078 119.800 -0.590 0.000 2.133 369 Q HA -0.227 4.114 4.340 0.001 0.000 0.208 369 Q C 2.305 177.886 176.000 -0.698 0.000 0.991 369 Q CA 2.165 57.556 55.803 -0.687 0.000 0.867 369 Q CB -0.561 27.557 28.738 -1.032 0.000 0.911 369 Q HN 0.273 nan 8.270 nan 0.000 0.417 370 V N -0.413 119.121 119.914 -0.634 0.000 2.379 370 V HA -0.197 3.923 4.120 0.001 0.000 0.245 370 V C 2.116 178.123 176.094 -0.144 0.000 1.044 370 V CA 1.330 63.432 62.300 -0.330 0.000 1.036 370 V CB -0.272 31.483 31.823 -0.114 0.000 0.664 370 V HN 0.194 nan 8.190 nan 0.000 0.453 371 V N -0.299 119.477 119.914 -0.229 0.000 2.307 371 V HA -0.260 3.860 4.120 0.001 0.000 0.245 371 V C 2.213 178.336 176.094 0.048 0.000 1.045 371 V CA 2.119 64.326 62.300 -0.155 0.000 1.024 371 V CB -0.972 30.615 31.823 -0.392 0.000 0.651 371 V HN 0.649 nan 8.190 nan 0.000 0.449 372 H N -0.173 118.889 119.070 -0.012 0.000 2.456 372 H HA -0.145 4.412 4.556 0.001 0.000 0.296 372 H C 2.425 177.792 175.328 0.064 0.000 1.079 372 H CA 1.219 57.306 56.048 0.066 0.000 1.322 372 H CB 0.049 29.872 29.762 0.101 0.000 1.388 372 H HN 0.445 nan 8.280 nan 0.000 0.538 373 N N 0.417 119.193 118.700 0.126 0.000 2.216 373 N HA -0.123 4.617 4.740 0.001 0.000 0.183 373 N C 1.633 177.184 175.510 0.068 0.000 1.017 373 N CA 0.994 54.112 53.050 0.114 0.000 0.861 373 N CB 0.166 38.749 38.487 0.159 0.000 0.986 373 N HN 0.177 nan 8.380 nan 0.000 0.428 374 S N 0.014 115.736 115.700 0.037 0.000 2.356 374 S HA -0.110 4.361 4.470 0.001 0.000 0.223 374 S C 1.661 176.177 174.600 -0.140 0.000 1.032 374 S CA 0.973 59.135 58.200 -0.063 0.000 1.005 374 S CB -0.512 62.614 63.200 -0.122 0.000 0.867 374 S HN 0.429 nan 8.310 nan 0.000 0.449 375 Y N 2.165 122.455 120.300 -0.017 0.000 2.421 375 Y HA 0.005 4.556 4.550 0.001 0.000 0.292 375 Y C 2.152 178.031 175.900 -0.034 0.000 1.136 375 Y CA 0.638 58.718 58.100 -0.034 0.000 1.255 375 Y CB -0.283 38.159 38.460 -0.030 0.000 0.991 375 Y HN 0.205 nan 8.280 nan 0.000 0.552 376 N N 0.011 118.760 118.700 0.082 0.000 2.494 376 N HA -0.016 4.725 4.740 0.001 0.000 0.182 376 N C 0.252 175.755 175.510 -0.012 0.000 1.076 376 N CA 0.527 53.593 53.050 0.026 0.000 0.908 376 N CB 0.011 38.508 38.487 0.016 0.000 0.967 376 N HN 0.233 nan 8.380 nan 0.000 0.449 377 R N 0.409 120.894 120.500 -0.025 0.000 2.500 377 R HA 0.366 4.707 4.340 0.001 0.000 0.277 377 R C -2.365 173.912 176.300 -0.037 0.000 1.026 377 R CA -1.608 54.470 56.100 -0.035 0.000 1.058 377 R CB 0.601 30.881 30.300 -0.034 0.000 1.078 377 R HN -0.057 nan 8.270 nan 0.000 0.509 378 P HA 0.078 nan 4.420 nan 0.000 0.276 378 P C -1.179 176.132 177.300 0.018 0.000 1.230 378 P CA -0.223 62.881 63.100 0.006 0.000 0.776 378 P CB 1.025 32.739 31.700 0.025 0.000 0.888 379 A N 3.984 126.812 122.820 0.014 0.000 2.484 379 A HA 0.071 4.392 4.320 0.001 0.000 0.268 379 A C -0.299 177.378 177.584 0.156 0.000 1.114 379 A CA -0.078 51.984 52.037 0.042 0.000 0.780 379 A CB -0.919 18.108 19.000 0.046 0.000 1.061 379 A HN 0.525 nan 8.150 nan 0.000 0.505 380 Y N 3.679 124.029 120.300 0.082 0.000 2.632 380 Y HA 0.120 4.670 4.550 0.001 0.000 0.329 380 Y C 1.071 177.052 175.900 0.136 0.000 1.174 380 Y CA 0.355 58.509 58.100 0.091 0.000 1.469 380 Y CB 0.205 38.711 38.460 0.076 0.000 1.242 380 Y HN 0.733 nan 8.280 nan 0.000 0.540 381 S N 8.677 124.096 115.700 -0.469 0.000 4.176 381 S HA -0.099 4.371 4.470 0.001 0.000 0.501 381 S C -1.402 172.846 174.600 -0.586 0.000 0.996 381 S CA -0.375 57.546 58.200 -0.465 0.000 1.361 381 S CB -0.021 62.913 63.200 -0.445 0.000 0.860 381 S HN 0.691 nan 8.310 nan 0.000 0.534 382 P HA -0.054 nan 4.420 nan 0.000 0.215 382 P C 0.837 177.759 177.300 -0.629 0.000 1.157 382 P CA 1.162 63.780 63.100 -0.803 0.000 0.874 382 P CB -0.189 31.306 31.700 -0.343 0.000 0.790 383 G N -0.785 107.786 108.800 -0.381 0.000 2.398 383 G HA2 0.051 4.012 3.960 0.001 0.000 0.246 383 G HA3 0.051 4.012 3.960 0.001 0.000 0.246 383 G C -0.922 173.812 174.900 -0.277 0.000 1.289 383 G CA -0.007 44.945 45.100 -0.246 0.000 0.869 383 G HN 0.252 nan 8.290 nan 0.000 0.543 384 H N 1.174 120.181 119.070 -0.106 0.000 2.610 384 H HA 0.281 4.838 4.556 0.001 0.000 0.336 384 H C 0.868 176.178 175.328 -0.030 0.000 1.087 384 H CA -0.373 55.638 56.048 -0.061 0.000 1.405 384 H CB 1.819 31.562 29.762 -0.032 0.000 1.460 384 H HN 0.300 nan 8.280 nan 0.000 0.538 385 K N 1.155 121.607 120.400 0.087 0.000 2.353 385 K HA 0.098 4.418 4.320 0.001 0.000 0.195 385 K C 0.186 176.842 176.600 0.094 0.000 1.031 385 K CA 0.233 56.558 56.287 0.064 0.000 1.079 385 K CB 0.424 32.946 32.500 0.037 0.000 0.857 385 K HN 0.754 nan 8.250 nan 0.000 0.535 386 T N -2.676 111.960 114.554 0.136 0.000 2.906 386 T HA 0.278 4.629 4.350 0.001 0.000 0.295 386 T C -0.350 174.428 174.700 0.130 0.000 1.075 386 T CA -0.842 61.340 62.100 0.137 0.000 1.005 386 T CB 2.105 71.086 68.868 0.188 0.000 1.136 386 T HN -0.030 nan 8.240 nan 0.000 0.498 387 Q N 2.365 122.226 119.800 0.102 0.000 2.247 387 Q HA 0.210 4.550 4.340 0.001 0.000 0.288 387 Q C -1.962 174.066 176.000 0.048 0.000 1.079 387 Q CA -1.143 54.699 55.803 0.066 0.000 0.932 387 Q CB 0.424 29.202 28.738 0.066 0.000 1.133 387 Q HN 0.469 nan 8.270 nan 0.000 0.377 388 P HA 0.107 nan 4.420 nan 0.000 0.278 388 P C -1.268 176.021 177.300 -0.019 0.000 1.266 388 P CA -0.359 62.648 63.100 -0.156 0.000 0.807 388 P CB 0.555 31.864 31.700 -0.651 0.000 1.094 389 F N 1.643 121.511 119.950 -0.137 0.000 2.427 389 F HA 0.479 5.007 4.527 0.001 0.000 0.346 389 F C -1.095 174.677 175.800 -0.046 0.000 1.120 389 F CA -0.891 57.068 58.000 -0.067 0.000 1.033 389 F CB 0.597 39.559 39.000 -0.064 0.000 1.126 389 F HN 0.041 nan 8.300 nan 0.000 0.462 390 L N 6.157 126.987 121.223 -0.656 0.000 2.317 390 L HA 0.574 4.914 4.340 0.001 0.000 0.281 390 L C -1.190 175.323 176.870 -0.595 0.000 1.024 390 L CA -0.891 53.664 54.840 -0.475 0.000 0.810 390 L CB 1.663 43.568 42.059 -0.256 0.000 1.240 390 L HN 0.735 nan 8.230 nan 0.000 0.427 391 H N 1.590 120.431 119.070 -0.382 0.000 3.129 391 H HA 0.192 4.748 4.556 0.001 0.000 0.342 391 H C -0.926 174.443 175.328 0.069 0.000 1.092 391 H CA -0.627 55.282 56.048 -0.232 0.000 1.310 391 H CB 1.179 30.760 29.762 -0.301 0.000 1.932 391 H HN 0.664 nan 8.280 nan 0.000 0.507 392 D N 3.878 124.031 120.400 -0.411 0.000 2.792 392 D HA -0.188 4.453 4.640 0.001 0.000 0.231 392 D C 1.290 177.616 176.300 0.042 0.000 1.160 392 D CA 2.482 56.407 54.000 -0.125 0.000 0.697 392 D CB -1.264 39.487 40.800 -0.082 0.000 1.070 392 D HN 1.179 nan 8.370 nan 0.000 0.426 393 G N -2.251 106.524 108.800 -0.041 0.000 2.234 393 G HA2 -0.346 3.614 3.960 0.001 0.000 0.235 393 G HA3 -0.346 3.614 3.960 0.001 0.000 0.235 393 G C 0.208 175.039 174.900 -0.114 0.000 0.997 393 G CA 0.177 45.209 45.100 -0.113 0.000 0.623 393 G HN 0.415 nan 8.290 nan 0.000 0.514 394 Y N 0.825 121.137 120.300 0.020 0.000 2.374 394 Y HA 0.672 5.222 4.550 0.001 0.000 0.322 394 Y C 0.652 176.539 175.900 -0.023 0.000 1.275 394 Y CA -0.306 57.819 58.100 0.041 0.000 1.307 394 Y CB 1.504 40.009 38.460 0.074 0.000 1.282 394 Y HN 0.627 nan 8.280 nan 0.000 0.509 395 A N 1.274 124.202 122.820 0.180 0.000 2.446 395 A HA 0.651 4.971 4.320 0.001 0.000 0.282 395 A C -1.286 176.329 177.584 0.053 0.000 1.102 395 A CA -0.679 51.344 52.037 -0.023 0.000 0.737 395 A CB 0.094 18.994 19.000 -0.166 0.000 1.212 395 A HN 0.661 nan 8.150 nan 0.000 0.434 396 V N 0.869 120.806 119.914 0.038 0.000 2.630 396 V HA 0.983 5.104 4.120 0.001 0.000 0.305 396 V C -0.015 176.072 176.094 -0.012 0.000 1.046 396 V CA -0.120 62.215 62.300 0.059 0.000 0.934 396 V CB 1.205 33.025 31.823 -0.004 0.000 1.003 396 V HN 1.578 nan 8.190 nan 0.000 0.451 397 S N 2.051 117.767 115.700 0.028 0.000 2.537 397 S HA 0.605 5.075 4.470 0.001 0.000 0.271 397 S C -1.256 173.341 174.600 -0.005 0.000 1.148 397 S CA -0.887 57.330 58.200 0.029 0.000 0.868 397 S CB 0.889 64.255 63.200 0.276 0.000 1.115 397 S HN 0.825 nan 8.310 nan 0.000 0.461 398 W N 2.546 123.875 121.300 0.048 0.000 2.210 398 W HA 0.311 4.971 4.660 0.001 0.000 0.330 398 W C 1.736 178.292 176.519 0.061 0.000 1.334 398 W CA 0.043 57.406 57.345 0.030 0.000 1.227 398 W CB 0.333 29.797 29.460 0.006 0.000 1.178 398 W HN 0.945 nan 8.180 nan 0.000 0.560 399 N N 0.607 119.501 118.700 0.325 0.000 2.120 399 N HA -0.140 4.601 4.740 0.001 0.000 0.188 399 N C 0.574 176.190 175.510 0.177 0.000 1.024 399 N CA 1.823 54.999 53.050 0.210 0.000 0.852 399 N CB 0.092 38.699 38.487 0.200 0.000 1.003 399 N HN 0.473 nan 8.380 nan 0.000 0.424 400 T N -5.117 109.548 114.554 0.185 0.000 2.865 400 T HA 0.369 4.719 4.350 0.001 0.000 0.294 400 T C 1.001 175.750 174.700 0.082 0.000 1.119 400 T CA -0.624 61.544 62.100 0.114 0.000 1.007 400 T CB 1.004 69.914 68.868 0.070 0.000 1.225 400 T HN -0.230 nan 8.240 nan 0.000 0.515 401 V N 0.742 120.670 119.914 0.023 0.000 2.343 401 V HA -0.063 4.058 4.120 0.001 0.000 0.247 401 V C 2.800 178.820 176.094 -0.124 0.000 1.051 401 V CA 2.431 64.697 62.300 -0.056 0.000 1.036 401 V CB -0.933 30.877 31.823 -0.022 0.000 0.654 401 V HN 1.037 nan 8.190 nan 0.000 0.451 402 E N 0.487 120.650 120.200 -0.061 0.000 2.204 402 E HA -0.226 4.125 4.350 0.001 0.000 0.195 402 E C 1.797 178.351 176.600 -0.077 0.000 0.990 402 E CA 1.284 57.646 56.400 -0.062 0.000 0.821 402 E CB -0.361 29.320 29.700 -0.030 0.000 0.750 402 E HN 0.582 nan 8.360 nan 0.000 0.477 403 D N -0.553 119.816 120.400 -0.051 0.000 2.263 403 D HA -0.115 4.525 4.640 0.001 0.000 0.208 403 D C 1.563 177.765 176.300 -0.164 0.000 0.971 403 D CA 1.363 55.395 54.000 0.054 0.000 0.867 403 D CB -0.109 40.844 40.800 0.255 0.000 0.929 403 D HN 0.322 nan 8.370 nan 0.000 0.492 404 S N -0.381 114.873 115.700 -0.743 0.000 2.562 404 S HA 0.053 4.524 4.470 0.001 0.000 0.221 404 S C 0.811 175.117 174.600 -0.489 0.000 0.975 404 S CA -0.213 57.075 58.200 -1.519 0.000 0.918 404 S CB 0.142 62.237 63.200 -1.842 0.000 0.772 404 S HN 0.029 nan 8.310 nan 0.000 0.531 405 I N 1.296 121.795 120.570 -0.118 0.000 2.460 405 I HA 0.450 4.621 4.170 0.001 0.000 0.298 405 I C -0.478 175.713 176.117 0.124 0.000 0.989 405 I CA -0.870 60.445 61.300 0.026 0.000 1.173 405 I CB 1.930 39.918 38.000 -0.019 0.000 1.338 405 I HN 0.105 nan 8.210 nan 0.000 0.456 406 I N 6.163 126.736 120.570 0.005 0.000 2.330 406 I HA 0.295 4.465 4.170 0.001 0.000 0.286 406 I C -0.195 175.904 176.117 -0.030 0.000 1.025 406 I CA -0.793 60.431 61.300 -0.126 0.000 1.197 406 I CB 0.339 38.114 38.000 -0.375 0.000 1.358 406 I HN 0.385 nan 8.210 nan 0.000 0.467 407 R N 3.876 124.395 120.500 0.031 0.000 2.401 407 R HA 0.110 4.450 4.340 0.001 0.000 0.299 407 R C 1.127 177.530 176.300 0.172 0.000 1.064 407 R CA -0.063 56.092 56.100 0.091 0.000 1.000 407 R CB 0.414 30.782 30.300 0.113 0.000 0.973 407 R HN 0.529 nan 8.270 nan 0.000 0.438 408 T N 1.679 116.278 114.554 0.075 0.000 2.897 408 T HA -0.107 4.244 4.350 0.001 0.000 0.271 408 T C 1.426 176.118 174.700 -0.012 0.000 1.084 408 T CA 1.939 64.054 62.100 0.025 0.000 1.123 408 T CB 0.144 68.996 68.868 -0.026 0.000 0.865 408 T HN 0.795 nan 8.240 nan 0.000 0.496 409 G N 0.638 109.449 108.800 0.017 0.000 3.159 409 G HA2 0.269 4.230 3.960 0.001 0.000 0.232 409 G HA3 0.269 4.230 3.960 0.001 0.000 0.232 409 G C 0.370 175.232 174.900 -0.063 0.000 1.116 409 G CA -0.632 44.436 45.100 -0.053 0.000 0.767 409 G HN 0.566 nan 8.290 nan 0.000 0.547 410 F N 1.242 121.169 119.950 -0.037 0.000 2.623 410 F HA 0.350 4.877 4.527 0.001 0.000 0.381 410 F C -0.132 175.656 175.800 -0.020 0.000 1.081 410 F CA -0.689 57.301 58.000 -0.018 0.000 1.293 410 F CB 0.498 39.495 39.000 -0.005 0.000 1.006 410 F HN -0.088 nan 8.300 nan 0.000 0.578 411 Q N 3.358 123.136 119.800 -0.037 0.000 2.309 411 Q HA 0.530 4.871 4.340 0.001 0.000 0.264 411 Q C 0.823 176.851 176.000 0.046 0.000 1.008 411 Q CA -0.093 55.622 55.803 -0.146 0.000 0.853 411 Q CB 1.397 30.087 28.738 -0.080 0.000 1.314 411 Q HN 1.130 nan 8.270 nan 0.000 0.448 412 G N 2.288 111.074 108.800 -0.023 0.000 5.045 412 G HA2 -0.274 3.686 3.960 0.001 0.000 0.229 412 G HA3 -0.274 3.686 3.960 0.001 0.000 0.229 412 G C -0.172 174.897 174.900 0.280 0.000 1.440 412 G CA 0.618 45.791 45.100 0.122 0.000 0.936 412 G HN 0.764 nan 8.290 nan 0.000 0.690 413 E N -1.073 119.427 120.200 0.501 0.000 2.417 413 E HA 0.555 4.905 4.350 0.001 0.000 0.280 413 E C -0.935 175.853 176.600 0.313 0.000 1.112 413 E CA -0.280 56.440 56.400 0.533 0.000 0.863 413 E CB 1.043 30.995 29.700 0.421 0.000 1.346 413 E HN 1.355 nan 8.360 nan 0.000 0.443 414 S N -0.348 115.373 115.700 0.035 0.000 2.546 414 S HA 0.846 5.316 4.470 0.001 0.000 0.274 414 S C -0.265 174.322 174.600 -0.021 0.000 1.121 414 S CA -0.448 57.681 58.200 -0.119 0.000 0.887 414 S CB 1.774 64.716 63.200 -0.430 0.000 1.094 414 S HN 0.905 nan 8.310 nan 0.000 0.474 415 G N 1.031 109.736 108.800 -0.159 0.000 2.452 415 G HA2 0.676 4.636 3.960 0.001 0.000 0.324 415 G HA3 0.676 4.636 3.960 0.001 0.000 0.324 415 G C -1.275 173.356 174.900 -0.447 0.000 1.214 415 G CA -0.608 44.400 45.100 -0.153 0.000 0.947 415 G HN 0.747 nan 8.290 nan 0.000 0.478 416 H N 1.522 120.503 119.070 -0.148 0.000 2.689 416 H HA 0.277 4.833 4.556 0.001 0.000 0.346 416 H C -1.108 174.240 175.328 0.035 0.000 1.037 416 H CA -0.610 55.474 56.048 0.061 0.000 1.234 416 H CB 2.666 32.585 29.762 0.262 0.000 1.572 416 H HN 0.450 nan 8.280 nan 0.000 0.524 417 D N 3.525 124.075 120.400 0.249 0.000 2.185 417 D HA 0.446 5.086 4.640 0.001 0.000 0.247 417 D C 0.139 176.570 176.300 0.220 0.000 1.027 417 D CA -0.342 53.774 54.000 0.193 0.000 0.861 417 D CB 2.612 43.528 40.800 0.193 0.000 1.202 417 D HN 0.405 nan 8.370 nan 0.000 0.453 418 I N 1.512 122.136 120.570 0.090 0.000 2.500 418 I HA 0.117 4.287 4.170 0.001 0.000 0.286 418 I C -0.086 176.056 176.117 0.043 0.000 1.063 418 I CA -0.747 60.550 61.300 -0.006 0.000 1.062 418 I CB 2.315 40.174 38.000 -0.234 0.000 1.223 418 I HN 0.010 nan 8.210 nan 0.000 0.435 419 K N 7.441 127.899 120.400 0.097 0.000 2.322 419 K HA 0.553 4.873 4.320 0.001 0.000 0.283 419 K C -1.107 175.572 176.600 0.132 0.000 1.042 419 K CA -0.095 56.266 56.287 0.122 0.000 0.958 419 K CB 0.745 33.223 32.500 -0.037 0.000 0.984 419 K HN 0.530 nan 8.250 nan 0.000 0.473 420 I N 4.168 124.829 120.570 0.152 0.000 2.436 420 I HA 0.280 4.450 4.170 0.001 0.000 0.289 420 I C -0.261 176.000 176.117 0.240 0.000 1.010 420 I CA -0.681 60.732 61.300 0.188 0.000 1.098 420 I CB 2.025 40.098 38.000 0.122 0.000 1.266 420 I HN 0.773 nan 8.210 nan 0.000 0.434 421 T N 2.187 116.920 114.554 0.299 0.000 2.864 421 T HA 0.902 5.252 4.350 0.001 0.000 0.299 421 T C -0.814 174.053 174.700 0.279 0.000 1.166 421 T CA -0.863 61.423 62.100 0.311 0.000 1.007 421 T CB 2.200 71.231 68.868 0.272 0.000 1.219 421 T HN 0.690 nan 8.240 nan 0.000 0.506 422 A N 0.455 123.387 122.820 0.187 0.000 2.423 422 A HA 0.720 5.040 4.320 0.001 0.000 0.304 422 A C 1.043 178.648 177.584 0.036 0.000 1.104 422 A CA -0.352 51.700 52.037 0.025 0.000 0.757 422 A CB 1.339 20.254 19.000 -0.141 0.000 1.313 422 A HN 1.072 nan 8.150 nan 0.000 0.423 423 E N 0.463 120.648 120.200 -0.026 0.000 2.150 423 E HA -0.165 4.186 4.350 0.001 0.000 0.193 423 E C 0.609 177.211 176.600 0.003 0.000 0.985 423 E CA 1.785 58.183 56.400 -0.003 0.000 0.814 423 E CB 0.052 29.732 29.700 -0.033 0.000 0.752 423 E HN 0.580 nan 8.360 nan 0.000 0.466 424 N N 0.158 118.846 118.700 -0.021 0.000 3.174 424 N HA -0.037 4.703 4.740 0.001 0.000 0.286 424 N C -0.311 175.194 175.510 -0.008 0.000 1.151 424 N CA 1.530 54.574 53.050 -0.011 0.000 1.386 424 N CB 0.593 39.056 38.487 -0.040 0.000 0.951 424 N HN 0.194 nan 8.380 nan 0.000 1.170 425 T N -0.025 114.499 114.554 -0.050 0.000 2.874 425 T HA 0.576 4.926 4.350 0.001 0.000 0.281 425 T C -2.654 172.013 174.700 -0.055 0.000 0.994 425 T CA -1.480 60.581 62.100 -0.065 0.000 1.015 425 T CB 1.136 69.939 68.868 -0.107 0.000 1.028 425 T HN 0.027 nan 8.240 nan 0.000 0.523 426 P HA 0.210 nan 4.420 nan 0.000 0.256 426 P C -0.921 176.450 177.300 0.119 0.000 1.189 426 P CA 0.316 63.399 63.100 -0.028 0.000 0.808 426 P CB -0.120 31.384 31.700 -0.327 0.000 0.793 427 L N 6.828 128.170 121.223 0.199 0.000 2.329 427 L HA 0.530 4.871 4.340 0.001 0.000 0.279 427 L C -2.010 175.091 176.870 0.386 0.000 1.014 427 L CA -2.527 52.432 54.840 0.199 0.000 0.814 427 L CB 2.278 44.212 42.059 -0.209 0.000 1.257 427 L HN 0.148 nan 8.230 nan 0.000 0.424 428 P HA 0.241 nan 4.420 nan 0.000 0.279 428 P C -1.125 176.250 177.300 0.126 0.000 1.252 428 P CA -0.347 62.738 63.100 -0.025 0.000 0.811 428 P CB 1.697 33.322 31.700 -0.124 0.000 1.035 429 I N 1.726 122.270 120.570 -0.044 0.000 2.382 429 I HA 0.203 4.373 4.170 0.001 0.000 0.286 429 I C 1.358 177.434 176.117 -0.068 0.000 1.002 429 I CA -0.734 60.537 61.300 -0.048 0.000 1.135 429 I CB 1.047 39.015 38.000 -0.054 0.000 1.288 429 I HN 0.422 nan 8.210 nan 0.000 0.448 430 A N 5.031 127.831 122.820 -0.033 0.000 1.898 430 A HA 0.495 4.816 4.320 0.001 0.000 0.214 430 A C 1.054 178.673 177.584 0.059 0.000 1.183 430 A CA 1.208 53.257 52.037 0.020 0.000 0.622 430 A CB 0.004 19.031 19.000 0.045 0.000 0.824 430 A HN 0.851 nan 8.150 nan 0.000 0.444 431 G N -3.008 105.818 108.800 0.044 0.000 2.428 431 G HA2 0.456 4.417 3.960 0.001 0.000 0.304 431 G HA3 0.456 4.417 3.960 0.001 0.000 0.304 431 G C -1.866 173.015 174.900 -0.032 0.000 1.303 431 G CA 0.180 45.268 45.100 -0.021 0.000 0.825 431 G HN 0.584 nan 8.290 nan 0.000 0.484 432 V N 0.053 119.892 119.914 -0.125 0.000 2.760 432 V HA 0.619 4.739 4.120 0.001 0.000 0.309 432 V C -0.887 175.190 176.094 -0.029 0.000 1.077 432 V CA -0.610 61.629 62.300 -0.102 0.000 0.910 432 V CB 1.782 33.497 31.823 -0.179 0.000 1.008 432 V HN 0.649 nan 8.190 nan 0.000 0.424 433 L N 6.532 127.773 121.223 0.030 0.000 2.298 433 L HA 0.620 4.960 4.340 0.001 0.000 0.284 433 L C -0.795 176.089 176.870 0.024 0.000 1.013 433 L CA -0.217 54.674 54.840 0.086 0.000 0.824 433 L CB 1.276 43.384 42.059 0.082 0.000 1.221 433 L HN 0.370 nan 8.230 nan 0.000 0.418 434 L N 5.312 126.555 121.223 0.034 0.000 2.346 434 L HA 0.607 4.948 4.340 0.001 0.000 0.276 434 L C -2.248 174.706 176.870 0.139 0.000 1.006 434 L CA -2.033 52.850 54.840 0.071 0.000 0.817 434 L CB 1.977 44.018 42.059 -0.031 0.000 1.272 434 L HN 0.332 nan 8.230 nan 0.000 0.421 435 P HA 0.157 nan 4.420 nan 0.000 0.276 435 P C -0.741 176.628 177.300 0.115 0.000 1.230 435 P CA -0.059 63.118 63.100 0.128 0.000 0.776 435 P CB 1.265 33.018 31.700 0.089 0.000 0.888 436 T N -0.169 114.418 114.554 0.056 0.000 2.838 436 T HA 0.727 5.078 4.350 0.001 0.000 0.292 436 T C -0.234 174.467 174.700 0.001 0.000 1.113 436 T CA -0.817 61.307 62.100 0.042 0.000 1.008 436 T CB 1.242 70.164 68.868 0.091 0.000 1.259 436 T HN 0.259 nan 8.240 nan 0.000 0.520 437 I N 1.198 121.771 120.570 0.004 0.000 2.649 437 I HA 0.302 4.472 4.170 0.001 0.000 0.275 437 I C -2.829 173.307 176.117 0.032 0.000 1.153 437 I CA -2.214 59.089 61.300 0.006 0.000 1.069 437 I CB 1.892 39.880 38.000 -0.020 0.000 1.227 437 I HN 0.369 nan 8.210 nan 0.000 0.505 438 P HA -0.003 nan 4.420 nan 0.000 0.258 438 P C 0.985 178.318 177.300 0.055 0.000 1.172 438 P CA 1.115 64.252 63.100 0.061 0.000 0.762 438 P CB 0.409 32.144 31.700 0.058 0.000 0.764 439 G N 2.455 111.299 108.800 0.074 0.000 2.132 439 G HA2 -0.279 3.681 3.960 0.001 0.000 0.234 439 G HA3 -0.279 3.681 3.960 0.001 0.000 0.234 439 G C 0.629 175.551 174.900 0.038 0.000 0.989 439 G CA 0.612 45.750 45.100 0.063 0.000 0.676 439 G HN 0.616 nan 8.290 nan 0.000 0.522 440 K N -1.872 118.548 120.400 0.034 0.000 2.988 440 K HA 0.425 4.746 4.320 0.001 0.000 0.198 440 K C -0.114 176.491 176.600 0.008 0.000 1.634 440 K CA -0.004 56.276 56.287 -0.011 0.000 1.307 440 K CB 0.351 32.831 32.500 -0.033 0.000 1.949 440 K HN 0.427 nan 8.250 nan 0.000 0.596 441 L N 3.083 124.329 121.223 0.039 0.000 2.401 441 L HA 0.454 4.795 4.340 0.001 0.000 0.263 441 L C -1.931 175.020 176.870 0.134 0.000 1.004 441 L CA -0.400 54.481 54.840 0.068 0.000 0.881 441 L CB 1.340 43.349 42.059 -0.083 0.000 1.219 441 L HN 0.083 nan 8.230 nan 0.000 0.441 442 D N 2.782 123.332 120.400 0.250 0.000 2.272 442 D HA 0.391 5.031 4.640 0.001 0.000 0.247 442 D C -0.439 176.029 176.300 0.280 0.000 0.990 442 D CA -0.339 53.822 54.000 0.269 0.000 0.931 442 D CB 2.630 43.641 40.800 0.351 0.000 1.195 442 D HN 0.148 nan 8.370 nan 0.000 0.477 443 V N 2.163 122.143 119.914 0.110 0.000 2.530 443 V HA 0.042 4.162 4.120 0.001 0.000 0.282 443 V C 0.577 176.456 176.094 -0.359 0.000 1.048 443 V CA -0.490 61.766 62.300 -0.073 0.000 0.997 443 V CB 0.917 32.651 31.823 -0.147 0.000 0.987 443 V HN 0.425 nan 8.190 nan 0.000 0.477 444 N N 4.854 123.360 118.700 -0.323 0.000 2.415 444 N HA 0.147 4.888 4.740 0.001 0.000 0.246 444 N C 0.836 176.023 175.510 -0.539 0.000 1.078 444 N CA -0.088 52.626 53.050 -0.562 0.000 0.942 444 N CB 0.834 39.283 38.487 -0.063 0.000 1.140 444 N HN 0.576 nan 8.380 nan 0.000 0.501 445 K N 1.455 121.372 120.400 -0.805 0.000 2.515 445 K HA 0.021 4.341 4.320 0.001 0.000 0.196 445 K C 0.915 177.423 176.600 -0.152 0.000 1.038 445 K CA 0.571 56.643 56.287 -0.359 0.000 0.967 445 K CB 0.317 32.655 32.500 -0.270 0.000 0.780 445 K HN 0.411 nan 8.250 nan 0.000 0.483 446 S N 0.955 116.606 115.700 -0.082 0.000 2.468 446 S HA 0.047 4.517 4.470 0.001 0.000 0.226 446 S C 1.429 175.994 174.600 -0.058 0.000 1.051 446 S CA 0.482 58.659 58.200 -0.040 0.000 0.943 446 S CB 0.243 63.444 63.200 0.001 0.000 0.810 446 S HN 0.248 nan 8.310 nan 0.000 0.509 447 K N 1.267 121.636 120.400 -0.051 0.000 2.400 447 K HA 0.139 4.460 4.320 0.001 0.000 0.194 447 K C 0.001 176.657 176.600 0.093 0.000 1.033 447 K CA 0.458 56.748 56.287 0.005 0.000 1.021 447 K CB 0.112 32.603 32.500 -0.015 0.000 0.808 447 K HN 0.141 nan 8.250 nan 0.000 0.505 448 T N 2.549 117.068 114.554 -0.059 0.000 2.869 448 T HA 0.128 4.479 4.350 0.001 0.000 0.295 448 T C -0.194 174.471 174.700 -0.059 0.000 0.987 448 T CA -0.310 61.693 62.100 -0.162 0.000 1.109 448 T CB 0.498 69.217 68.868 -0.249 0.000 0.932 448 T HN 0.376 nan 8.240 nan 0.000 0.518 449 H N 0.429 119.424 119.070 -0.126 0.000 2.887 449 H HA 0.550 5.107 4.556 0.001 0.000 0.290 449 H C -1.858 173.397 175.328 -0.121 0.000 1.429 449 H CA -1.091 54.876 56.048 -0.134 0.000 1.137 449 H CB 0.596 30.268 29.762 -0.150 0.000 1.824 449 H HN 0.444 nan 8.280 nan 0.000 0.520 450 I N 1.096 121.695 120.570 0.049 0.000 2.647 450 I HA 0.257 4.427 4.170 0.001 0.000 0.295 450 I C -0.387 175.786 176.117 0.094 0.000 1.078 450 I CA -0.773 60.517 61.300 -0.016 0.000 1.048 450 I CB 2.216 40.183 38.000 -0.056 0.000 1.239 450 I HN 0.552 nan 8.210 nan 0.000 0.421 451 S N 4.990 120.708 115.700 0.030 0.000 2.498 451 S HA 0.581 5.052 4.470 0.001 0.000 0.317 451 S C -0.885 173.673 174.600 -0.070 0.000 1.090 451 S CA -0.489 57.692 58.200 -0.031 0.000 1.089 451 S CB 0.982 64.128 63.200 -0.090 0.000 0.997 451 S HN 0.301 nan 8.310 nan 0.000 0.470 452 V N 6.226 126.123 119.914 -0.029 0.000 2.311 452 V HA 0.406 4.526 4.120 0.001 0.000 0.275 452 V C 0.047 176.134 176.094 -0.012 0.000 1.022 452 V CA -0.872 61.422 62.300 -0.009 0.000 0.830 452 V CB 0.503 32.330 31.823 0.006 0.000 1.012 452 V HN 1.020 nan 8.190 nan 0.000 0.452 453 N N 4.292 122.998 118.700 0.010 0.000 2.716 453 N HA -0.221 4.519 4.740 0.001 0.000 0.250 453 N C 1.260 176.782 175.510 0.021 0.000 1.033 453 N CA 1.654 54.722 53.050 0.030 0.000 0.727 453 N CB -1.105 37.356 38.487 -0.043 0.000 0.950 453 N HN 1.440 nan 8.380 nan 0.000 0.541 454 G N -1.000 107.791 108.800 -0.014 0.000 2.179 454 G HA2 -0.397 3.563 3.960 0.001 0.000 0.260 454 G HA3 -0.397 3.563 3.960 0.001 0.000 0.260 454 G C 0.122 175.072 174.900 0.082 0.000 0.977 454 G CA 0.501 45.609 45.100 0.014 0.000 0.641 454 G HN 0.715 nan 8.290 nan 0.000 0.533 455 R N 0.907 121.439 120.500 0.053 0.000 2.216 455 R HA 0.465 4.806 4.340 0.001 0.000 0.332 455 R C 0.387 176.710 176.300 0.038 0.000 1.056 455 R CA -0.349 55.800 56.100 0.080 0.000 0.901 455 R CB 0.307 30.633 30.300 0.042 0.000 1.039 455 R HN 0.281 nan 8.270 nan 0.000 0.456 456 K N 5.681 126.112 120.400 0.053 0.000 2.258 456 K HA 0.229 4.549 4.320 0.001 0.000 0.284 456 K C -0.977 175.509 176.600 -0.190 0.000 1.051 456 K CA -0.326 55.852 56.287 -0.182 0.000 0.923 456 K CB 0.704 32.837 32.500 -0.612 0.000 1.046 456 K HN 0.523 nan 8.250 nan 0.000 0.474 457 I N 4.827 125.315 120.570 -0.137 0.000 2.406 457 I HA 0.357 4.528 4.170 0.001 0.000 0.290 457 I C 0.412 176.471 176.117 -0.097 0.000 0.999 457 I CA -1.011 60.216 61.300 -0.121 0.000 1.124 457 I CB 1.578 39.539 38.000 -0.065 0.000 1.289 457 I HN 0.540 nan 8.210 nan 0.000 0.441 458 R N 5.721 126.147 120.500 -0.124 0.000 2.583 458 R HA 0.601 4.942 4.340 0.001 0.000 0.268 458 R C -0.479 175.773 176.300 -0.079 0.000 1.101 458 R CA -0.493 55.558 56.100 -0.083 0.000 1.180 458 R CB 0.944 31.198 30.300 -0.077 0.000 1.128 458 R HN 0.507 nan 8.270 nan 0.000 0.568 459 M N 1.236 120.786 119.600 -0.084 0.000 2.591 459 M HA 0.456 4.936 4.480 0.001 0.000 0.306 459 M C -0.374 175.858 176.300 -0.114 0.000 1.190 459 M CA -0.710 54.519 55.300 -0.119 0.000 0.889 459 M CB 2.189 34.696 32.600 -0.155 0.000 1.728 459 M HN 0.313 nan 8.290 nan 0.000 0.458 460 R N 0.662 121.080 120.500 -0.136 0.000 2.360 460 R HA 0.653 4.993 4.340 0.001 0.000 0.318 460 R C -1.326 174.873 176.300 -0.168 0.000 0.950 460 R CA -0.504 55.532 56.100 -0.107 0.000 0.837 460 R CB 1.100 31.359 30.300 -0.067 0.000 1.165 460 R HN 0.631 nan 8.270 nan 0.000 0.458 461 c N 2.843 121.363 118.600 -0.132 0.000 2.417 461 c HA 0.654 5.224 4.570 0.001 0.000 0.324 461 c C 0.042 174.102 174.090 -0.050 0.000 1.240 461 c CA -0.904 55.340 56.329 -0.142 0.000 1.632 461 c CB 0.838 43.258 42.510 -0.149 0.000 2.241 461 c HN 0.947 nan 8.230 nan 0.000 0.499 462 R N 1.577 122.074 120.500 -0.004 0.000 2.774 462 R HA 0.849 5.190 4.340 0.001 0.000 0.272 462 R C -0.948 175.403 176.300 0.085 0.000 1.000 462 R CA -0.563 55.571 56.100 0.058 0.000 0.906 462 R CB 1.188 31.543 30.300 0.091 0.000 1.227 462 R HN 0.676 nan 8.270 nan 0.000 0.468 463 A N 2.771 125.636 122.820 0.073 0.000 2.409 463 A HA 0.525 4.845 4.320 0.001 0.000 0.262 463 A C 0.317 177.946 177.584 0.074 0.000 1.113 463 A CA -0.658 51.422 52.037 0.072 0.000 0.790 463 A CB -0.125 18.910 19.000 0.060 0.000 1.046 463 A HN 0.757 nan 8.150 nan 0.000 0.496 464 I N -1.140 119.473 120.570 0.072 0.000 3.264 464 I HA 0.581 4.751 4.170 0.001 0.000 0.309 464 I C -1.017 175.118 176.117 0.031 0.000 1.099 464 I CA -1.316 60.011 61.300 0.045 0.000 0.989 464 I CB 1.376 39.396 38.000 0.034 0.000 1.250 464 I HN 0.376 nan 8.210 nan 0.000 0.478 465 D N 1.822 122.229 120.400 0.012 0.000 2.455 465 D HA 0.330 4.970 4.640 0.001 0.000 0.241 465 D C 0.932 177.241 176.300 0.015 0.000 1.138 465 D CA 1.409 55.415 54.000 0.010 0.000 0.877 465 D CB 0.782 41.581 40.800 -0.001 0.000 1.187 465 D HN 1.086 nan 8.370 nan 0.000 0.451 466 G N 2.219 111.030 108.800 0.019 0.000 2.149 466 G HA2 -0.274 3.686 3.960 0.001 0.000 0.235 466 G HA3 -0.274 3.686 3.960 0.001 0.000 0.235 466 G C -0.138 174.780 174.900 0.030 0.000 1.018 466 G CA -0.025 45.088 45.100 0.022 0.000 0.728 466 G HN 0.659 nan 8.290 nan 0.000 0.508 467 D N -2.335 118.086 120.400 0.034 0.000 2.699 467 D HA -0.153 4.487 4.640 0.001 0.000 0.239 467 D C 0.397 176.727 176.300 0.051 0.000 1.136 467 D CA 1.400 55.425 54.000 0.042 0.000 0.668 467 D CB -1.445 39.376 40.800 0.035 0.000 1.060 467 D HN 0.864 nan 8.370 nan 0.000 0.429 468 V N 0.121 120.068 119.914 0.055 0.000 2.735 468 V HA 0.526 4.646 4.120 0.001 0.000 0.310 468 V C 0.458 176.599 176.094 0.079 0.000 1.061 468 V CA -0.386 61.954 62.300 0.067 0.000 0.913 468 V CB 2.549 34.407 31.823 0.058 0.000 1.005 468 V HN 0.115 nan 8.190 nan 0.000 0.428 469 T N 4.692 119.295 114.554 0.081 0.000 2.792 469 T HA 0.470 4.821 4.350 0.001 0.000 0.280 469 T C -0.947 173.802 174.700 0.083 0.000 0.990 469 T CA -0.123 62.020 62.100 0.071 0.000 0.960 469 T CB 0.668 69.552 68.868 0.027 0.000 0.939 469 T HN 0.400 nan 8.240 nan 0.000 0.439 470 F N 3.973 123.903 119.950 -0.033 0.000 2.391 470 F HA 0.524 5.052 4.527 0.001 0.000 0.359 470 F C -0.484 175.285 175.800 -0.052 0.000 1.122 470 F CA -1.545 56.428 58.000 -0.045 0.000 1.120 470 F CB 0.115 39.093 39.000 -0.036 0.000 1.142 470 F HN 0.474 nan 8.300 nan 0.000 0.483 471 c N 7.168 125.241 118.600 -0.878 0.000 2.322 471 c HA 0.579 5.149 4.570 0.001 0.000 0.324 471 c C 0.058 173.671 174.090 -0.795 0.000 1.284 471 c CA -0.912 55.017 56.329 -0.667 0.000 1.606 471 c CB 0.908 43.193 42.510 -0.374 0.000 2.251 471 c HN 0.874 nan 8.230 nan 0.000 0.502 472 R N 4.500 124.655 120.500 -0.576 0.000 2.460 472 R HA 0.478 4.818 4.340 0.001 0.000 0.303 472 R C -2.507 173.669 176.300 -0.206 0.000 0.968 472 R CA -1.290 54.588 56.100 -0.369 0.000 0.889 472 R CB 1.461 31.626 30.300 -0.225 0.000 1.123 472 R HN 0.467 nan 8.270 nan 0.000 0.455 473 P HA 0.019 nan 4.420 nan 0.000 0.269 473 P C -0.587 176.665 177.300 -0.080 0.000 1.209 473 P CA -0.099 62.935 63.100 -0.109 0.000 0.776 473 P CB 1.032 32.677 31.700 -0.092 0.000 0.876 474 K N 1.197 121.555 120.400 -0.070 0.000 2.097 474 K HA -0.016 4.304 4.320 0.001 0.000 0.205 474 K C 0.966 177.548 176.600 -0.030 0.000 1.050 474 K CA 1.263 57.520 56.287 -0.050 0.000 0.938 474 K CB -0.187 32.279 32.500 -0.058 0.000 0.718 474 K HN 0.632 nan 8.250 nan 0.000 0.442 475 S N -0.287 115.395 115.700 -0.029 0.000 2.689 475 S HA 0.580 5.050 4.470 0.001 0.000 0.306 475 S C -2.844 171.750 174.600 -0.009 0.000 1.104 475 S CA -1.976 56.225 58.200 0.002 0.000 0.973 475 S CB 1.786 65.004 63.200 0.029 0.000 1.121 475 S HN -0.196 nan 8.310 nan 0.000 0.523 476 P HA 0.289 nan 4.420 nan 0.000 0.268 476 P C -1.199 176.061 177.300 -0.066 0.000 1.204 476 P CA -0.309 62.761 63.100 -0.051 0.000 0.768 476 P CB 0.438 32.153 31.700 0.026 0.000 0.842 477 V N 5.273 125.083 119.914 -0.174 0.000 2.370 477 V HA 0.350 4.471 4.120 0.001 0.000 0.283 477 V C -0.593 175.352 176.094 -0.248 0.000 1.023 477 V CA -0.257 61.971 62.300 -0.121 0.000 0.857 477 V CB 0.273 32.049 31.823 -0.078 0.000 0.985 477 V HN 0.432 nan 8.190 nan 0.000 0.443 478 Y N 3.175 123.494 120.300 0.031 0.000 2.462 478 Y HA 0.722 5.273 4.550 0.001 0.000 0.346 478 Y C 0.018 175.931 175.900 0.022 0.000 0.976 478 Y CA -0.966 57.159 58.100 0.043 0.000 1.044 478 Y CB 2.393 40.856 38.460 0.005 0.000 1.230 478 Y HN 0.527 nan 8.280 nan 0.000 0.455 479 V N -0.075 119.970 119.914 0.218 0.000 2.864 479 V HA 1.126 5.247 4.120 0.001 0.000 0.314 479 V C -0.226 175.923 176.094 0.092 0.000 1.073 479 V CA -0.411 61.968 62.300 0.131 0.000 0.956 479 V CB 1.460 33.401 31.823 0.197 0.000 1.023 479 V HN 0.997 nan 8.190 nan 0.000 0.435 480 G N 1.118 109.932 108.800 0.023 0.000 2.428 480 G HA2 0.258 4.218 3.960 0.001 0.000 0.304 480 G HA3 0.258 4.218 3.960 0.001 0.000 0.304 480 G C -1.427 173.487 174.900 0.025 0.000 1.303 480 G CA -0.769 44.352 45.100 0.035 0.000 0.825 480 G HN 0.934 nan 8.290 nan 0.000 0.484 481 N N 0.595 119.340 118.700 0.075 0.000 2.416 481 N HA 0.418 5.158 4.740 0.001 0.000 0.271 481 N C 1.257 176.790 175.510 0.038 0.000 1.245 481 N CA 1.756 54.872 53.050 0.110 0.000 0.940 481 N CB 0.382 38.927 38.487 0.097 0.000 1.175 481 N HN 1.877 nan 8.380 nan 0.000 0.483 482 G N 1.941 110.667 108.800 -0.123 0.000 2.259 482 G HA2 -0.209 3.751 3.960 0.001 0.000 0.217 482 G HA3 -0.209 3.751 3.960 0.001 0.000 0.217 482 G C -0.496 173.963 174.900 -0.735 0.000 1.001 482 G CA 0.158 45.073 45.100 -0.307 0.000 0.627 482 G HN 0.573 nan 8.290 nan 0.000 0.501 483 V N 2.148 121.554 119.914 -0.847 0.000 2.419 483 V HA 0.645 4.765 4.120 0.001 0.000 0.287 483 V C -0.369 175.400 176.094 -0.541 0.000 1.017 483 V CA -0.818 61.085 62.300 -0.662 0.000 0.844 483 V CB 1.178 32.697 31.823 -0.507 0.000 1.011 483 V HN 0.471 nan 8.190 nan 0.000 0.429 484 H N 2.106 121.185 119.070 0.016 0.000 2.679 484 H HA 0.911 5.467 4.556 0.001 0.000 0.367 484 H C 0.046 175.492 175.328 0.197 0.000 1.162 484 H CA -0.376 55.728 56.048 0.094 0.000 1.181 484 H CB 2.139 31.925 29.762 0.039 0.000 1.693 484 H HN 0.815 nan 8.280 nan 0.000 0.538 485 A N 1.448 124.461 122.820 0.322 0.000 2.435 485 A HA 0.561 4.881 4.320 0.001 0.000 0.296 485 A C -0.984 176.723 177.584 0.204 0.000 1.147 485 A CA -0.806 51.344 52.037 0.188 0.000 0.775 485 A CB 1.404 20.459 19.000 0.092 0.000 1.340 485 A HN 0.753 nan 8.150 nan 0.000 0.427 486 N N -0.090 118.595 118.700 -0.024 0.000 2.448 486 N HA 0.459 5.200 4.740 0.001 0.000 0.279 486 N C -1.454 174.005 175.510 -0.087 0.000 1.025 486 N CA -0.422 52.599 53.050 -0.048 0.000 0.898 486 N CB 1.245 39.573 38.487 -0.266 0.000 1.303 486 N HN 0.595 nan 8.380 nan 0.000 0.495 487 L N 3.885 125.063 121.223 -0.075 0.000 2.313 487 L HA 0.384 4.725 4.340 0.001 0.000 0.282 487 L C -0.831 175.924 176.870 -0.191 0.000 1.092 487 L CA -0.187 54.561 54.840 -0.153 0.000 0.831 487 L CB -0.045 41.923 42.059 -0.152 0.000 1.159 487 L HN 0.703 nan 8.230 nan 0.000 0.442 488 H N 4.033 122.827 119.070 -0.461 0.000 2.541 488 H HA 0.575 5.132 4.556 0.001 0.000 0.316 488 H C -1.297 173.796 175.328 -0.391 0.000 1.043 488 H CA -0.634 55.135 56.048 -0.466 0.000 1.232 488 H CB 1.110 30.442 29.762 -0.716 0.000 1.406 488 H HN 0.469 nan 8.280 nan 0.000 0.469 489 V N 4.742 124.202 119.914 -0.757 0.000 2.383 489 V HA 0.561 4.682 4.120 0.001 0.000 0.275 489 V C 0.191 175.855 176.094 -0.718 0.000 1.036 489 V CA -0.380 61.530 62.300 -0.650 0.000 0.889 489 V CB 0.909 32.433 31.823 -0.499 0.000 0.985 489 V HN 0.983 nan 8.190 nan 0.000 0.459 490 A N 5.795 128.282 122.820 -0.555 0.000 2.258 490 A HA 0.822 5.143 4.320 0.001 0.000 0.316 490 A C -0.921 176.550 177.584 -0.189 0.000 1.279 490 A CA -0.299 51.576 52.037 -0.269 0.000 0.876 490 A CB 0.163 19.100 19.000 -0.106 0.000 1.170 490 A HN 0.585 nan 8.150 nan 0.000 0.520 491 F N 1.891 121.843 119.950 0.003 0.000 2.421 491 F HA 0.363 4.890 4.527 0.001 0.000 0.337 491 F C 0.745 176.669 175.800 0.208 0.000 1.105 491 F CA -0.082 57.937 58.000 0.032 0.000 1.049 491 F CB 1.393 40.337 39.000 -0.093 0.000 1.139 491 F HN 0.648 nan 8.300 nan 0.000 0.479 492 H N 3.815 123.111 119.070 0.377 0.000 2.466 492 H HA 0.380 4.936 4.556 0.001 0.000 0.338 492 H C -0.703 174.843 175.328 0.364 0.000 1.091 492 H CA -0.896 55.379 56.048 0.378 0.000 1.207 492 H CB 1.137 31.136 29.762 0.394 0.000 1.466 492 H HN 0.635 nan 8.280 nan 0.000 0.493 493 R N 3.302 123.697 120.500 -0.175 0.000 2.235 493 R HA 0.092 4.433 4.340 0.001 0.000 0.338 493 R C 0.186 176.227 176.300 -0.432 0.000 1.087 493 R CA -0.123 55.834 56.100 -0.238 0.000 0.948 493 R CB 0.372 30.419 30.300 -0.422 0.000 1.099 493 R HN 0.676 nan 8.270 nan 0.000 0.483 494 S N 0.950 116.527 115.700 -0.205 0.000 2.660 494 S HA 0.088 4.559 4.470 0.001 0.000 0.227 494 S C 0.208 174.782 174.600 -0.043 0.000 0.948 494 S CA -0.399 57.766 58.200 -0.059 0.000 0.948 494 S CB 0.336 63.626 63.200 0.149 0.000 0.779 494 S HN 0.381 nan 8.310 nan 0.000 0.487 495 S N 0.761 116.400 115.700 -0.102 0.000 2.560 495 S HA 0.349 4.819 4.470 0.001 0.000 0.283 495 S C 0.365 174.882 174.600 -0.138 0.000 1.141 495 S CA -0.168 57.980 58.200 -0.087 0.000 0.902 495 S CB 0.905 64.073 63.200 -0.053 0.000 1.104 495 S HN 0.307 nan 8.310 nan 0.000 0.454 496 S N 2.281 117.911 115.700 -0.116 0.000 2.607 496 S HA 0.171 4.642 4.470 0.001 0.000 0.224 496 S C 0.537 175.065 174.600 -0.121 0.000 0.969 496 S CA -0.108 58.015 58.200 -0.129 0.000 0.927 496 S CB -0.374 62.772 63.200 -0.090 0.000 0.772 496 S HN 0.756 nan 8.310 nan 0.000 0.533 497 E N 1.485 121.621 120.200 -0.107 0.000 2.435 497 E HA 0.164 4.514 4.350 0.001 0.000 0.256 497 E C -0.546 175.967 176.600 -0.145 0.000 1.245 497 E CA -0.139 56.205 56.400 -0.093 0.000 0.989 497 E CB 0.333 29.997 29.700 -0.060 0.000 0.983 497 E HN 0.175 nan 8.360 nan 0.000 0.480 498 K N 0.990 121.298 120.400 -0.154 0.000 2.276 498 K HA 0.329 4.649 4.320 0.001 0.000 0.283 498 K C -0.356 175.963 176.600 -0.468 0.000 1.044 498 K CA 0.114 56.234 56.287 -0.279 0.000 0.944 498 K CB 0.463 32.822 32.500 -0.235 0.000 1.012 498 K HN 0.302 nan 8.250 nan 0.000 0.472 499 I N 4.311 124.618 120.570 -0.439 0.000 2.330 499 I HA 0.172 4.342 4.170 0.001 0.000 0.289 499 I C -0.435 175.408 176.117 -0.456 0.000 1.001 499 I CA -0.789 60.285 61.300 -0.376 0.000 1.193 499 I CB 0.623 38.514 38.000 -0.183 0.000 1.345 499 I HN 0.616 nan 8.210 nan 0.000 0.461 500 H N 2.863 121.915 119.070 -0.031 0.000 2.502 500 H HA 0.262 4.819 4.556 0.001 0.000 0.338 500 H C 1.189 176.502 175.328 -0.025 0.000 1.155 500 H CA -0.787 55.247 56.048 -0.023 0.000 1.237 500 H CB 1.132 30.883 29.762 -0.019 0.000 1.534 500 H HN 0.549 nan 8.280 nan 0.000 0.523 501 S N 0.677 116.438 115.700 0.101 0.000 2.383 501 S HA -0.253 4.218 4.470 0.001 0.000 0.229 501 S C 1.267 175.899 174.600 0.053 0.000 1.030 501 S CA 1.565 59.797 58.200 0.052 0.000 1.002 501 S CB -0.244 62.983 63.200 0.045 0.000 0.829 501 S HN 0.825 nan 8.310 nan 0.000 0.467 502 N N 0.481 119.223 118.700 0.069 0.000 2.279 502 N HA 0.131 4.872 4.740 0.001 0.000 0.226 502 N C 1.123 176.659 175.510 0.043 0.000 1.126 502 N CA -0.040 53.034 53.050 0.039 0.000 0.846 502 N CB 0.248 38.744 38.487 0.015 0.000 1.050 502 N HN 0.498 nan 8.380 nan 0.000 0.502 503 E N 0.143 120.391 120.200 0.081 0.000 2.389 503 E HA 0.128 4.479 4.350 0.001 0.000 0.199 503 E C 0.519 177.147 176.600 0.046 0.000 0.978 503 E CA -0.245 56.212 56.400 0.094 0.000 0.912 503 E CB 0.709 30.549 29.700 0.234 0.000 0.907 503 E HN 0.370 nan 8.360 nan 0.000 0.494 504 I N 1.584 122.167 120.570 0.021 0.000 2.696 504 I HA -0.101 4.070 4.170 0.001 0.000 0.284 504 I C 1.539 177.665 176.117 0.015 0.000 1.129 504 I CA 0.151 61.449 61.300 -0.005 0.000 1.410 504 I CB 1.138 39.109 38.000 -0.048 0.000 1.399 504 I HN 0.096 nan 8.210 nan 0.000 0.579 505 S N 3.901 119.610 115.700 0.016 0.000 2.338 505 S HA -0.074 4.396 4.470 0.001 0.000 0.218 505 S C 0.979 175.602 174.600 0.037 0.000 1.032 505 S CA 0.538 58.753 58.200 0.025 0.000 0.999 505 S CB -0.219 62.996 63.200 0.025 0.000 0.905 505 S HN 0.633 nan 8.310 nan 0.000 0.439 506 S N 1.651 117.376 115.700 0.042 0.000 2.549 506 S HA 0.415 4.885 4.470 0.001 0.000 0.297 506 S C -0.481 174.179 174.600 0.100 0.000 1.115 506 S CA -0.475 57.767 58.200 0.070 0.000 1.059 506 S CB 1.295 64.534 63.200 0.066 0.000 1.046 506 S HN 0.561 nan 8.310 nan 0.000 0.506 507 D N 1.710 122.210 120.400 0.166 0.000 2.623 507 D HA 0.192 4.833 4.640 0.001 0.000 0.252 507 D C -0.176 176.336 176.300 0.354 0.000 1.294 507 D CA -0.283 53.871 54.000 0.257 0.000 0.824 507 D CB -0.118 40.830 40.800 0.246 0.000 1.070 507 D HN 0.385 nan 8.370 nan 0.000 0.487 508 S N -0.874 114.948 115.700 0.204 0.000 2.638 508 S HA 0.676 5.147 4.470 0.001 0.000 0.274 508 S C -0.905 173.699 174.600 0.007 0.000 1.157 508 S CA -0.910 57.245 58.200 -0.075 0.000 0.826 508 S CB 1.738 64.546 63.200 -0.655 0.000 1.139 508 S HN 0.113 nan 8.310 nan 0.000 0.474 509 I N 1.167 121.627 120.570 -0.183 0.000 2.406 509 I HA 0.583 4.754 4.170 0.001 0.000 0.290 509 I C 0.482 176.426 176.117 -0.287 0.000 0.999 509 I CA -0.636 60.585 61.300 -0.131 0.000 1.124 509 I CB 1.896 39.805 38.000 -0.153 0.000 1.289 509 I HN 0.957 nan 8.210 nan 0.000 0.441 510 G N 5.360 114.043 108.800 -0.195 0.000 2.389 510 G HA2 0.610 4.571 3.960 0.001 0.000 0.328 510 G HA3 0.610 4.571 3.960 0.001 0.000 0.328 510 G C -1.020 173.781 174.900 -0.165 0.000 1.133 510 G CA -0.329 44.648 45.100 -0.203 0.000 0.891 510 G HN 0.325 nan 8.290 nan 0.000 0.485 511 V N 2.795 122.601 119.914 -0.180 0.000 2.448 511 V HA 0.361 4.481 4.120 0.001 0.000 0.295 511 V C -0.727 175.265 176.094 -0.169 0.000 1.025 511 V CA -0.908 61.289 62.300 -0.172 0.000 0.859 511 V CB 1.464 33.167 31.823 -0.201 0.000 0.988 511 V HN 0.464 nan 8.190 nan 0.000 0.431 512 L N 4.717 125.864 121.223 -0.127 0.000 2.272 512 L HA 0.718 5.059 4.340 0.001 0.000 0.289 512 L C 0.808 177.565 176.870 -0.189 0.000 1.032 512 L CA 0.480 55.245 54.840 -0.125 0.000 0.810 512 L CB 0.883 42.932 42.059 -0.017 0.000 1.205 512 L HN 0.753 nan 8.230 nan 0.000 0.422 513 G N 2.542 111.165 108.800 -0.296 0.000 2.695 513 G HA2 0.273 4.234 3.960 0.001 0.000 0.213 513 G HA3 0.273 4.234 3.960 0.001 0.000 0.213 513 G C -0.468 174.391 174.900 -0.068 0.000 1.406 513 G CA -0.360 44.545 45.100 -0.325 0.000 1.049 513 G HN 0.514 nan 8.290 nan 0.000 0.573 514 Y N -0.937 119.486 120.300 0.205 0.000 2.426 514 Y HA 0.432 4.982 4.550 0.001 0.000 0.344 514 Y C 0.631 176.590 175.900 0.098 0.000 1.256 514 Y CA -0.933 57.264 58.100 0.162 0.000 1.451 514 Y CB 0.422 39.005 38.460 0.205 0.000 1.342 514 Y HN 0.501 nan 8.280 nan 0.000 0.600 515 Q N 3.245 123.175 119.800 0.217 0.000 2.274 515 Q HA 0.356 4.696 4.340 0.001 0.000 0.256 515 Q C -1.367 174.751 176.000 0.196 0.000 0.927 515 Q CA -0.882 54.986 55.803 0.108 0.000 0.939 515 Q CB 0.739 29.527 28.738 0.085 0.000 1.201 515 Q HN 0.871 nan 8.270 nan 0.000 0.426 516 K N 1.320 121.781 120.400 0.102 0.000 2.482 516 K HA 0.493 4.813 4.320 0.001 0.000 0.257 516 K C -1.115 175.511 176.600 0.044 0.000 0.969 516 K CA -0.917 55.448 56.287 0.129 0.000 0.842 516 K CB 1.636 34.251 32.500 0.192 0.000 1.359 516 K HN 0.291 nan 8.250 nan 0.000 0.441 517 T N 1.555 116.126 114.554 0.027 0.000 2.814 517 T HA 0.276 4.627 4.350 0.001 0.000 0.297 517 T C -0.655 174.019 174.700 -0.043 0.000 0.956 517 T CA -0.375 61.715 62.100 -0.018 0.000 1.123 517 T CB 0.463 69.303 68.868 -0.046 0.000 0.902 517 T HN 0.342 nan 8.240 nan 0.000 0.528 518 V N 4.053 123.940 119.914 -0.046 0.000 2.482 518 V HA 0.350 4.471 4.120 0.001 0.000 0.295 518 V C 0.168 176.230 176.094 -0.053 0.000 1.026 518 V CA -0.778 61.493 62.300 -0.049 0.000 0.856 518 V CB 1.466 33.279 31.823 -0.018 0.000 1.001 518 V HN 0.970 nan 8.190 nan 0.000 0.424 519 D N 3.490 123.833 120.400 -0.095 0.000 2.873 519 D HA -0.212 4.429 4.640 0.001 0.000 0.228 519 D C 0.567 176.878 176.300 0.018 0.000 1.122 519 D CA 1.389 55.378 54.000 -0.019 0.000 0.758 519 D CB -1.442 39.375 40.800 0.027 0.000 1.094 519 D HN 1.105 nan 8.370 nan 0.000 0.434 520 H N -3.029 116.045 119.070 0.007 0.000 3.179 520 H HA -0.173 4.383 4.556 0.001 0.000 0.250 520 H C -0.153 175.175 175.328 -0.000 0.000 1.142 520 H CA 1.678 57.728 56.048 0.004 0.000 1.165 520 H CB -1.567 28.195 29.762 0.001 0.000 1.253 520 H HN 0.300 nan 8.280 nan 0.000 0.325 521 T N 0.957 115.529 114.554 0.029 0.000 2.856 521 T HA 0.389 4.740 4.350 0.001 0.000 0.283 521 T C 0.172 174.872 174.700 -0.000 0.000 1.008 521 T CA -1.224 60.889 62.100 0.022 0.000 0.997 521 T CB 2.032 70.910 68.868 0.017 0.000 0.992 521 T HN 0.018 nan 8.240 nan 0.000 0.454 522 K N 2.989 123.389 120.400 -0.001 0.000 2.312 522 K HA 0.495 4.815 4.320 0.001 0.000 0.287 522 K C 0.078 176.669 176.600 -0.015 0.000 1.062 522 K CA -0.266 56.019 56.287 -0.004 0.000 0.934 522 K CB 0.788 33.286 32.500 -0.003 0.000 1.027 522 K HN 0.574 nan 8.250 nan 0.000 0.478 523 V N -0.151 119.752 119.914 -0.018 0.000 3.155 523 V HA 0.564 4.684 4.120 0.001 0.000 0.313 523 V C -0.305 175.760 176.094 -0.048 0.000 1.162 523 V CA -1.193 61.085 62.300 -0.037 0.000 1.048 523 V CB 2.242 34.045 31.823 -0.035 0.000 1.092 523 V HN 0.551 nan 8.190 nan 0.000 0.447 524 N N 1.104 119.760 118.700 -0.074 0.000 2.399 524 N HA 0.366 5.106 4.740 0.001 0.000 0.295 524 N C -0.333 175.094 175.510 -0.139 0.000 1.048 524 N CA -0.290 52.697 53.050 -0.105 0.000 0.886 524 N CB 1.917 40.349 38.487 -0.092 0.000 1.185 524 N HN 0.892 nan 8.380 nan 0.000 0.487 525 S N 1.059 116.613 115.700 -0.244 0.000 2.559 525 S HA -0.009 4.462 4.470 0.001 0.000 0.282 525 S C -0.013 174.519 174.600 -0.114 0.000 1.336 525 S CA 0.339 58.425 58.200 -0.190 0.000 1.037 525 S CB 0.276 63.232 63.200 -0.407 0.000 0.853 525 S HN 0.582 nan 8.310 nan 0.000 0.523 526 K N 3.437 123.823 120.400 -0.022 0.000 2.615 526 K HA 0.466 4.787 4.320 0.001 0.000 0.249 526 K C -2.062 174.472 176.600 -0.110 0.000 0.977 526 K CA -0.624 55.608 56.287 -0.091 0.000 0.833 526 K CB 0.603 33.041 32.500 -0.104 0.000 1.208 526 K HN 0.498 nan 8.250 nan 0.000 0.443 527 L N 2.305 123.487 121.223 -0.069 0.000 2.322 527 L HA 0.522 4.863 4.340 0.001 0.000 0.281 527 L C -0.307 176.403 176.870 -0.265 0.000 1.014 527 L CA -0.447 54.417 54.840 0.041 0.000 0.815 527 L CB 1.973 44.186 42.059 0.257 0.000 1.247 527 L HN 0.473 nan 8.230 nan 0.000 0.421 528 S N 2.944 118.306 115.700 -0.563 0.000 2.532 528 S HA 0.818 5.288 4.470 0.001 0.000 0.301 528 S C -0.997 173.070 174.600 -0.888 0.000 1.083 528 S CA -0.528 57.259 58.200 -0.688 0.000 1.025 528 S CB 1.787 64.560 63.200 -0.713 0.000 1.056 528 S HN 0.250 nan 8.310 nan 0.000 0.494 529 L N 2.427 123.121 121.223 -0.882 0.000 2.386 529 L HA 0.629 4.970 4.340 0.001 0.000 0.271 529 L C -1.268 175.147 176.870 -0.759 0.000 0.993 529 L CA -0.579 53.809 54.840 -0.754 0.000 0.819 529 L CB 1.110 42.544 42.059 -1.043 0.000 1.294 529 L HN 0.576 nan 8.230 nan 0.000 0.414 530 F N 2.411 122.374 119.950 0.022 0.000 2.425 530 F HA 0.522 5.050 4.527 0.001 0.000 0.331 530 F C 0.187 176.075 175.800 0.147 0.000 1.085 530 F CA -0.435 57.620 58.000 0.091 0.000 1.028 530 F CB 1.013 40.041 39.000 0.048 0.000 1.177 530 F HN 0.161 nan 8.300 nan 0.000 0.487 531 F N 0.863 120.999 119.950 0.309 0.000 2.377 531 F HA 0.325 4.852 4.527 0.001 0.000 0.328 531 F C 0.236 176.056 175.800 0.033 0.000 1.094 531 F CA -0.772 57.279 58.000 0.086 0.000 1.093 531 F CB 1.091 40.109 39.000 0.030 0.000 1.214 531 F HN 0.397 nan 8.300 nan 0.000 0.518 532 E N 2.492 122.802 120.200 0.185 0.000 2.145 532 E HA 0.372 4.723 4.350 0.001 0.000 0.262 532 E C -1.381 175.257 176.600 0.063 0.000 0.883 532 E CA -0.789 55.663 56.400 0.088 0.000 0.748 532 E CB 0.780 30.491 29.700 0.019 0.000 1.140 532 E HN 0.354 nan 8.360 nan 0.000 0.417 533 I N 5.278 125.872 120.570 0.040 0.000 2.308 533 I HA 0.203 4.374 4.170 0.001 0.000 0.293 533 I C 0.184 176.302 176.117 0.001 0.000 1.078 533 I CA 0.341 61.633 61.300 -0.014 0.000 1.292 533 I CB 0.480 38.462 38.000 -0.030 0.000 1.423 533 I HN 0.306 nan 8.210 nan 0.000 0.493 534 K N 4.087 124.487 120.400 -0.000 0.000 2.527 534 K HA 0.502 4.823 4.320 0.001 0.000 0.260 534 K C -0.295 176.311 176.600 0.011 0.000 0.937 534 K CA -0.550 55.742 56.287 0.007 0.000 0.826 534 K CB 1.979 34.483 32.500 0.006 0.000 1.359 534 K HN 0.462 nan 8.250 nan 0.000 0.434 535 S N 0.000 115.706 115.700 0.010 0.000 2.498 535 S HA 0.000 4.470 4.470 0.001 0.000 0.327 535 S CA 0.000 58.207 58.200 0.012 0.000 1.107 535 S CB 0.000 63.204 63.200 0.007 0.000 0.593 535 S HN 0.000 nan 8.310 nan 0.000 0.517