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 1uiv_1_A DATA FIRST_RESID 4 DATA SEQUENCE DEITTAWPVN VGPLNPHLYT PNQMFAQSMV YEPLVKYQAD GSVIPWLAKS DATA SEQUENCE WTHSEDGKTW TFTLRDDVKF SNGEPFDAEA AAENFRAVLD NRQRHAWLEL DATA SEQUENCE ANQIVDVKAL SKTELQITLK SAYYPFLQEL ALPRPFRFIA PSQFKNHETM DATA SEQUENCE NGIKAPIGTG PWILQESKLN QYDVFVRNEN YWGEKPAIKK ITFNVIPDPT DATA SEQUENCE TRAVAFETGD IDLLYGNEGL LPLDTFARFS QNPAYHTQLS QPIETVMLAL DATA SEQUENCE NTAKAPTNEL AVREALNYAV NKKSLIDNAL YGTQQVADTL FAPSVPYANL DATA SEQUENCE GLKPSQYDPQ KAKALLEKAG WTLPAGKDIR EKNGQPLRIE LSFIGTDALS DATA SEQUENCE KSMAEIIRAD MRQIGADVSL IGEEESSIYA RQRDGRFGMI FHRTWGAPYD DATA SEQUENCE PHAFLSSMRV PSHADFQAQQ GLADKPLIDK EIGEVLATHD ETQRQALYRD DATA SEQUENCE ILTRLHDEAV YLPISYISMM VVSKPELGNI PYAPIATEIP FEQIKPV 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.312 176.300 0.020 0.000 2.045 4 D CA 0.000 54.010 54.000 0.016 0.000 0.868 4 D CB 0.000 40.805 40.800 0.008 0.000 0.688 5 E N 0.286 120.485 120.200 -0.001 0.000 2.263 5 E HA 0.700 5.047 4.350 -0.005 0.000 0.264 5 E C -0.646 175.929 176.600 -0.042 0.000 0.923 5 E CA -0.751 55.637 56.400 -0.020 0.000 0.802 5 E CB 2.849 32.532 29.700 -0.028 0.000 1.228 5 E HN 0.256 nan 8.360 nan 0.000 0.417 6 I N 0.948 121.466 120.570 -0.086 0.000 2.689 6 I HA 0.247 4.415 4.170 -0.005 0.000 0.299 6 I C -0.725 175.300 176.117 -0.155 0.000 1.059 6 I CA -0.335 60.903 61.300 -0.103 0.000 1.055 6 I CB 2.289 40.233 38.000 -0.093 0.000 1.243 6 I HN 0.615 nan 8.210 nan 0.000 0.425 7 T N 1.299 115.782 114.554 -0.117 0.000 2.856 7 T HA 0.839 5.186 4.350 -0.005 0.000 0.283 7 T C -0.397 174.221 174.700 -0.136 0.000 1.008 7 T CA -0.519 61.501 62.100 -0.133 0.000 0.997 7 T CB 1.770 70.604 68.868 -0.056 0.000 0.992 7 T HN 0.590 nan 8.240 nan 0.000 0.454 8 T N 0.291 114.703 114.554 -0.237 0.000 2.626 8 T HA 0.921 5.269 4.350 -0.005 0.000 0.279 8 T C -0.621 174.052 174.700 -0.045 0.000 0.983 8 T CA -0.861 61.133 62.100 -0.176 0.000 1.059 8 T CB 1.214 69.826 68.868 -0.425 0.000 1.396 8 T HN 1.219 nan 8.240 nan 0.000 0.519 9 A N -0.313 122.574 122.820 0.111 0.000 2.593 9 A HA 0.813 5.130 4.320 -0.005 0.000 0.290 9 A C -2.295 175.589 177.584 0.500 0.000 1.126 9 A CA -0.797 51.407 52.037 0.277 0.000 0.695 9 A CB 1.714 20.825 19.000 0.185 0.000 1.290 9 A HN 0.816 nan 8.150 nan 0.000 0.414 10 W N 0.542 121.977 121.300 0.226 0.000 3.419 10 W HA 0.387 5.044 4.660 -0.005 0.000 0.298 10 W C -2.864 173.740 176.519 0.142 0.000 1.260 10 W CA -1.427 56.045 57.345 0.211 0.000 1.199 10 W CB 2.010 31.671 29.460 0.335 0.000 1.349 10 W HN 0.495 nan 8.180 nan 0.000 0.557 11 P HA -0.002 nan 4.420 nan 0.000 0.233 11 P C -0.031 177.259 177.300 -0.017 0.000 1.167 11 P CA 0.972 63.954 63.100 -0.197 0.000 0.770 11 P CB 0.730 32.221 31.700 -0.349 0.000 0.837 12 V N -1.131 118.878 119.914 0.158 0.000 3.178 12 V HA 0.188 4.305 4.120 -0.005 0.000 0.302 12 V C -0.358 175.927 176.094 0.319 0.000 1.262 12 V CA -1.076 61.343 62.300 0.197 0.000 1.030 12 V CB 2.566 34.486 31.823 0.161 0.000 1.074 12 V HN -0.151 nan 8.190 nan 0.000 0.438 13 N N 0.690 119.499 118.700 0.183 0.000 2.326 13 N HA 0.139 4.876 4.740 -0.005 0.000 0.239 13 N C 0.691 176.265 175.510 0.108 0.000 1.301 13 N CA -0.064 53.071 53.050 0.142 0.000 0.909 13 N CB 1.534 40.059 38.487 0.063 0.000 1.156 13 N HN 0.418 nan 8.380 nan 0.000 0.462 14 V N 0.367 120.280 119.914 -0.001 0.000 2.871 14 V HA 0.031 4.149 4.120 -0.005 0.000 0.256 14 V C 1.165 177.183 176.094 -0.127 0.000 1.082 14 V CA 1.518 63.721 62.300 -0.160 0.000 1.105 14 V CB -1.013 30.687 31.823 -0.205 0.000 0.713 14 V HN 1.037 nan 8.190 nan 0.000 0.473 15 G N -0.421 108.343 108.800 -0.061 0.000 2.610 15 G HA2 -0.134 3.823 3.960 -0.005 0.000 0.304 15 G HA3 -0.134 3.823 3.960 -0.005 0.000 0.304 15 G C -1.778 173.090 174.900 -0.054 0.000 1.309 15 G CA -0.230 44.842 45.100 -0.046 0.000 0.906 15 G HN 0.163 nan 8.290 nan 0.000 0.521 16 P HA 0.110 nan 4.420 nan 0.000 0.219 16 P C 1.275 178.560 177.300 -0.024 0.000 1.146 16 P CA 1.377 64.457 63.100 -0.034 0.000 0.808 16 P CB -0.053 31.629 31.700 -0.030 0.000 0.779 17 L N -2.616 118.592 121.223 -0.024 0.000 3.598 17 L HA -0.174 4.163 4.340 -0.005 0.000 0.422 17 L C 0.119 177.038 176.870 0.082 0.000 1.262 17 L CA -0.389 54.479 54.840 0.047 0.000 0.889 17 L CB -2.165 39.934 42.059 0.066 0.000 1.857 17 L HN 0.242 nan 8.230 nan 0.000 0.858 18 N N 2.653 121.320 118.700 -0.055 0.000 2.442 18 N HA 0.178 4.915 4.740 -0.005 0.000 0.265 18 N C -0.957 174.348 175.510 -0.343 0.000 1.138 18 N CA -1.521 51.418 53.050 -0.184 0.000 0.956 18 N CB 1.231 39.622 38.487 -0.160 0.000 1.067 18 N HN 0.095 nan 8.380 nan 0.000 0.474 19 P HA -0.051 nan 4.420 nan 0.000 0.230 19 P C 0.029 177.007 177.300 -0.537 0.000 1.158 19 P CA 1.108 63.680 63.100 -0.881 0.000 0.769 19 P CB 0.300 31.033 31.700 -1.611 0.000 0.807 20 H N -1.797 117.018 119.070 -0.425 0.000 2.755 20 H HA 0.372 4.925 4.556 -0.005 0.000 0.273 20 H C 1.034 176.154 175.328 -0.346 0.000 1.055 20 H CA -0.258 55.551 56.048 -0.397 0.000 1.191 20 H CB 0.422 29.986 29.762 -0.330 0.000 1.536 20 H HN 0.140 nan 8.280 nan 0.000 0.529 21 L N -0.630 120.423 121.223 -0.283 0.000 2.260 21 L HA 0.330 4.667 4.340 -0.005 0.000 0.265 21 L C -0.015 176.560 176.870 -0.491 0.000 1.015 21 L CA -1.005 53.650 54.840 -0.308 0.000 0.826 21 L CB 1.402 43.395 42.059 -0.111 0.000 1.373 21 L HN -0.059 nan 8.230 nan 0.000 0.450 22 Y N -1.117 119.171 120.300 -0.020 0.000 3.263 22 Y HA 0.240 4.787 4.550 -0.004 0.000 0.347 22 Y C 0.863 176.738 175.900 -0.041 0.000 1.338 22 Y CA -0.563 57.515 58.100 -0.037 0.000 0.884 22 Y CB -0.259 38.169 38.460 -0.053 0.000 1.199 22 Y HN 0.486 nan 8.280 nan 0.000 0.852 23 T N 1.644 116.289 114.554 0.151 0.000 2.934 23 T HA 0.048 4.395 4.350 -0.005 0.000 0.306 23 T C -1.826 172.898 174.700 0.040 0.000 1.042 23 T CA -0.984 61.152 62.100 0.061 0.000 1.145 23 T CB 0.431 69.318 68.868 0.032 0.000 0.982 23 T HN 0.424 nan 8.240 nan 0.000 0.544 24 P HA 0.109 nan 4.420 nan 0.000 0.257 24 P C -0.395 176.901 177.300 -0.007 0.000 1.325 24 P CA -0.440 62.664 63.100 0.007 0.000 0.850 24 P CB 0.247 31.949 31.700 0.002 0.000 1.324 25 N N 1.890 120.573 118.700 -0.027 0.000 2.483 25 N HA 0.051 4.788 4.740 -0.005 0.000 0.264 25 N C 0.193 175.653 175.510 -0.084 0.000 1.197 25 N CA 0.249 53.255 53.050 -0.073 0.000 0.927 25 N CB 0.676 39.105 38.487 -0.097 0.000 1.065 25 N HN 0.172 nan 8.380 nan 0.000 0.461 26 Q N 2.423 122.115 119.800 -0.180 0.000 2.303 26 Q HA 0.226 4.563 4.340 -0.005 0.000 0.257 26 Q C 1.096 176.873 176.000 -0.371 0.000 0.941 26 Q CA -0.248 55.414 55.803 -0.234 0.000 0.931 26 Q CB 1.639 30.130 28.738 -0.411 0.000 1.215 26 Q HN 0.574 nan 8.270 nan 0.000 0.437 27 M N 1.611 121.114 119.600 -0.161 0.000 2.149 27 M HA -0.193 4.285 4.480 -0.005 0.000 0.261 27 M C 1.578 177.788 176.300 -0.149 0.000 1.064 27 M CA 1.780 57.017 55.300 -0.105 0.000 1.102 27 M CB -0.464 32.146 32.600 0.017 0.000 1.369 27 M HN 0.659 nan 8.290 nan 0.000 0.408 28 F N 0.218 120.065 119.950 -0.171 0.000 2.161 28 F HA -0.051 4.473 4.527 -0.005 0.000 0.300 28 F C 2.263 177.911 175.800 -0.254 0.000 1.089 28 F CA 1.083 58.946 58.000 -0.229 0.000 1.282 28 F CB -1.067 37.704 39.000 -0.382 0.000 1.010 28 F HN 0.007 nan 8.300 nan 0.000 0.485 29 A N 0.551 122.565 122.820 -1.344 0.000 1.872 29 A HA -0.135 4.182 4.320 -0.005 0.000 0.214 29 A C 2.227 179.618 177.584 -0.321 0.000 1.187 29 A CA 1.371 52.848 52.037 -0.933 0.000 0.614 29 A CB -1.002 17.408 19.000 -0.984 0.000 0.826 29 A HN 0.586 nan 8.150 nan 0.000 0.442 30 Q N -0.060 119.603 119.800 -0.228 0.000 2.133 30 Q HA -0.174 4.163 4.340 -0.005 0.000 0.208 30 Q C 2.191 178.246 176.000 0.091 0.000 0.991 30 Q CA 1.994 57.817 55.803 0.034 0.000 0.867 30 Q CB -0.254 28.485 28.738 0.002 0.000 0.911 30 Q HN 0.608 nan 8.270 nan 0.000 0.417 31 S N -0.209 115.499 115.700 0.014 0.000 2.527 31 S HA 0.055 4.522 4.470 -0.005 0.000 0.222 31 S C 1.639 176.294 174.600 0.091 0.000 0.985 31 S CA 0.455 58.697 58.200 0.069 0.000 0.921 31 S CB 0.060 63.294 63.200 0.056 0.000 0.772 31 S HN 0.305 nan 8.310 nan 0.000 0.529 32 M N 0.147 119.778 119.600 0.051 0.000 2.288 32 M HA 0.019 4.496 4.480 -0.005 0.000 0.266 32 M C 1.613 178.016 176.300 0.172 0.000 1.072 32 M CA 1.060 56.467 55.300 0.177 0.000 1.132 32 M CB -0.026 32.507 32.600 -0.112 0.000 1.386 32 M HN 0.162 nan 8.290 nan 0.000 0.432 33 V N -1.865 118.055 119.914 0.010 0.000 2.922 33 V HA 0.010 4.128 4.120 -0.005 0.000 0.242 33 V C 0.177 176.099 176.094 -0.288 0.000 1.094 33 V CA 0.596 62.780 62.300 -0.193 0.000 1.106 33 V CB -0.082 31.485 31.823 -0.428 0.000 0.799 33 V HN 0.205 nan 8.190 nan 0.000 0.474 34 Y N 0.115 120.490 120.300 0.125 0.000 2.487 34 Y HA 0.634 5.182 4.550 -0.005 0.000 0.337 34 Y C 0.226 176.220 175.900 0.157 0.000 1.076 34 Y CA -0.859 57.324 58.100 0.138 0.000 1.115 34 Y CB 1.387 39.883 38.460 0.061 0.000 1.235 34 Y HN 0.082 nan 8.280 nan 0.000 0.468 35 E N 3.542 123.981 120.200 0.397 0.000 2.312 35 E HA 0.412 4.759 4.350 -0.005 0.000 0.267 35 E C -2.752 174.063 176.600 0.359 0.000 0.894 35 E CA -2.266 54.367 56.400 0.387 0.000 0.773 35 E CB 2.553 32.587 29.700 0.557 0.000 1.241 35 E HN 0.260 nan 8.360 nan 0.000 0.432 36 P HA 0.231 nan 4.420 nan 0.000 0.284 36 P C 0.500 178.010 177.300 0.351 0.000 1.287 36 P CA -0.510 62.742 63.100 0.253 0.000 0.824 36 P CB 1.318 33.059 31.700 0.068 0.000 1.180 37 L N -0.929 120.443 121.223 0.248 0.000 2.141 37 L HA 0.042 4.379 4.340 -0.005 0.000 0.209 37 L C 1.101 178.041 176.870 0.116 0.000 1.094 37 L CA 1.341 56.232 54.840 0.085 0.000 0.763 37 L CB -0.191 41.713 42.059 -0.258 0.000 0.908 37 L HN 0.134 nan 8.230 nan 0.000 0.437 38 V N -0.461 119.491 119.914 0.063 0.000 2.932 38 V HA 0.294 4.412 4.120 -0.005 0.000 0.307 38 V C -0.866 175.251 176.094 0.038 0.000 1.147 38 V CA -0.906 61.435 62.300 0.067 0.000 0.951 38 V CB 2.781 34.457 31.823 -0.246 0.000 1.031 38 V HN 0.021 nan 8.190 nan 0.000 0.426 39 K N 3.585 124.017 120.400 0.054 0.000 2.274 39 K HA 0.459 4.776 4.320 -0.005 0.000 0.262 39 K C -1.264 175.323 176.600 -0.022 0.000 0.961 39 K CA -0.611 55.591 56.287 -0.142 0.000 0.833 39 K CB 1.304 33.473 32.500 -0.552 0.000 1.102 39 K HN 0.668 nan 8.250 nan 0.000 0.436 40 Y N 3.317 123.549 120.300 -0.113 0.000 2.497 40 Y HA 0.005 4.552 4.550 -0.004 0.000 0.334 40 Y C -0.320 175.559 175.900 -0.035 0.000 1.199 40 Y CA 0.630 58.697 58.100 -0.054 0.000 1.425 40 Y CB 0.737 39.165 38.460 -0.052 0.000 1.291 40 Y HN 0.498 nan 8.280 nan 0.000 0.562 41 Q N 3.878 123.232 119.800 -0.744 0.000 2.351 41 Q HA 0.488 4.826 4.340 -0.005 0.000 0.273 41 Q C 0.672 176.197 176.000 -0.792 0.000 1.077 41 Q CA -0.090 55.392 55.803 -0.534 0.000 0.843 41 Q CB 1.900 30.472 28.738 -0.278 0.000 1.367 41 Q HN 0.882 nan 8.270 nan 0.000 0.449 42 A N 1.536 124.161 122.820 -0.326 0.000 1.978 42 A HA -0.216 4.101 4.320 -0.005 0.000 0.220 42 A C 1.118 178.615 177.584 -0.144 0.000 1.170 42 A CA 2.247 54.186 52.037 -0.164 0.000 0.636 42 A CB -0.481 18.506 19.000 -0.021 0.000 0.810 42 A HN 0.789 nan 8.150 nan 0.000 0.448 43 D N -2.191 118.119 120.400 -0.150 0.000 2.378 43 D HA 0.263 4.900 4.640 -0.005 0.000 0.227 43 D C 1.179 177.440 176.300 -0.066 0.000 1.012 43 D CA 1.043 54.998 54.000 -0.075 0.000 0.905 43 D CB -0.593 40.181 40.800 -0.044 0.000 0.895 43 D HN 0.814 nan 8.370 nan 0.000 0.532 44 G N -0.227 108.467 108.800 -0.176 0.000 2.194 44 G HA2 -0.290 3.668 3.960 -0.005 0.000 0.236 44 G HA3 -0.290 3.668 3.960 -0.005 0.000 0.236 44 G C 0.501 175.418 174.900 0.027 0.000 0.987 44 G CA 0.394 45.507 45.100 0.023 0.000 0.635 44 G HN 0.846 nan 8.290 nan 0.000 0.520 45 S N -1.007 114.645 115.700 -0.079 0.000 2.617 45 S HA 0.720 5.187 4.470 -0.005 0.000 0.259 45 S C 0.198 174.790 174.600 -0.013 0.000 1.301 45 S CA 0.056 58.262 58.200 0.010 0.000 0.984 45 S CB 2.324 65.543 63.200 0.032 0.000 0.954 45 S HN 1.236 nan 8.310 nan 0.000 0.572 46 V N 1.552 121.531 119.914 0.108 0.000 2.680 46 V HA 0.600 4.717 4.120 -0.005 0.000 0.309 46 V C -0.221 176.014 176.094 0.234 0.000 1.052 46 V CA -1.019 61.364 62.300 0.138 0.000 0.908 46 V CB 1.536 33.437 31.823 0.129 0.000 1.001 46 V HN 0.913 nan 8.190 nan 0.000 0.431 47 I N 3.283 124.002 120.570 0.248 0.000 2.750 47 I HA 0.711 4.878 4.170 -0.005 0.000 0.308 47 I C -2.647 173.783 176.117 0.521 0.000 1.016 47 I CA -2.908 58.608 61.300 0.360 0.000 1.098 47 I CB 2.008 40.186 38.000 0.297 0.000 1.279 47 I HN 0.353 nan 8.210 nan 0.000 0.454 48 P HA -0.026 nan 4.420 nan 0.000 0.265 48 P C -0.918 176.753 177.300 0.619 0.000 1.187 48 P CA 0.309 63.789 63.100 0.634 0.000 0.766 48 P CB 0.517 32.455 31.700 0.397 0.000 0.820 49 W N 2.873 124.321 121.300 0.247 0.000 4.482 49 W HA 0.159 4.816 4.660 -0.004 0.000 0.486 49 W C 1.355 177.859 176.519 -0.025 0.000 3.470 49 W CA -0.047 57.417 57.345 0.198 0.000 1.139 49 W CB -0.369 29.219 29.460 0.213 0.000 2.117 49 W HN 0.001 nan 8.180 nan 0.000 0.349 50 L N 1.732 122.984 121.223 0.048 0.000 2.201 50 L HA 0.017 4.354 4.340 -0.005 0.000 0.212 50 L C 1.044 177.871 176.870 -0.072 0.000 1.105 50 L CA 0.818 55.474 54.840 -0.307 0.000 0.775 50 L CB -0.843 40.988 42.059 -0.380 0.000 0.913 50 L HN 0.023 nan 8.230 nan 0.000 0.440 51 A N 0.316 123.214 122.820 0.130 0.000 2.260 51 A HA 0.234 4.551 4.320 -0.005 0.000 0.308 51 A C 1.149 178.953 177.584 0.367 0.000 1.254 51 A CA -0.562 51.652 52.037 0.295 0.000 0.874 51 A CB 0.694 19.955 19.000 0.435 0.000 1.153 51 A HN 0.281 nan 8.150 nan 0.000 0.527 52 K N 1.723 122.268 120.400 0.241 0.000 2.243 52 K HA 0.069 4.386 4.320 -0.005 0.000 0.201 52 K C 0.378 177.076 176.600 0.164 0.000 1.051 52 K CA 1.386 57.769 56.287 0.160 0.000 0.970 52 K CB -0.007 32.516 32.500 0.037 0.000 0.755 52 K HN 0.824 nan 8.250 nan 0.000 0.465 53 S N -1.072 114.774 115.700 0.243 0.000 2.567 53 S HA 0.552 5.019 4.470 -0.005 0.000 0.270 53 S C -1.912 172.850 174.600 0.271 0.000 1.152 53 S CA -1.065 57.133 58.200 -0.003 0.000 0.835 53 S CB 0.346 63.501 63.200 -0.076 0.000 1.115 53 S HN 0.461 nan 8.310 nan 0.000 0.459 54 W N 0.263 121.606 121.300 0.073 0.000 3.217 54 W HA 0.746 5.403 4.660 -0.004 0.000 0.323 54 W C -0.521 175.943 176.519 -0.093 0.000 1.216 54 W CA -0.408 56.884 57.345 -0.088 0.000 1.194 54 W CB 0.630 29.863 29.460 -0.378 0.000 1.397 54 W HN 0.952 nan 8.180 nan 0.000 0.537 55 T N -0.823 113.750 114.554 0.031 0.000 2.923 55 T HA 0.595 4.943 4.350 -0.005 0.000 0.281 55 T C -1.372 173.220 174.700 -0.180 0.000 0.995 55 T CA -0.308 61.759 62.100 -0.056 0.000 0.985 55 T CB 1.681 70.509 68.868 -0.066 0.000 1.114 55 T HN 0.857 nan 8.240 nan 0.000 0.548 56 H N 0.611 119.430 119.070 -0.419 0.000 3.017 56 H HA 0.472 5.025 4.556 -0.005 0.000 0.340 56 H C -0.447 174.595 175.328 -0.477 0.000 1.014 56 H CA -0.613 54.987 56.048 -0.748 0.000 1.341 56 H CB 1.676 31.110 29.762 -0.546 0.000 1.739 56 H HN 0.948 nan 8.280 nan 0.000 0.506 57 S N 2.492 118.058 115.700 -0.224 0.000 2.645 57 S HA 0.138 4.606 4.470 -0.005 0.000 0.266 57 S C 1.256 175.747 174.600 -0.182 0.000 1.258 57 S CA -0.345 57.753 58.200 -0.170 0.000 0.990 57 S CB 1.815 64.934 63.200 -0.135 0.000 0.967 57 S HN 0.751 nan 8.310 nan 0.000 0.556 58 E N 0.410 120.506 120.200 -0.173 0.000 2.110 58 E HA -0.155 4.192 4.350 -0.005 0.000 0.193 58 E C 1.145 177.672 176.600 -0.123 0.000 0.988 58 E CA 1.354 57.647 56.400 -0.179 0.000 0.804 58 E CB -0.230 29.392 29.700 -0.129 0.000 0.745 58 E HN 0.757 nan 8.360 nan 0.000 0.458 59 D N -0.773 119.578 120.400 -0.082 0.000 2.191 59 D HA -0.179 4.458 4.640 -0.005 0.000 0.195 59 D C 1.341 177.629 176.300 -0.021 0.000 1.003 59 D CA 1.746 55.720 54.000 -0.043 0.000 0.867 59 D CB -0.384 40.396 40.800 -0.033 0.000 0.926 59 D HN 0.399 nan 8.370 nan 0.000 0.450 60 G N -0.650 108.145 108.800 -0.008 0.000 2.155 60 G HA2 -0.370 3.587 3.960 -0.005 0.000 0.257 60 G HA3 -0.370 3.587 3.960 -0.005 0.000 0.257 60 G C 1.128 176.116 174.900 0.146 0.000 0.983 60 G CA 0.876 46.015 45.100 0.066 0.000 0.676 60 G HN 0.419 nan 8.290 nan 0.000 0.528 61 K N -0.630 119.803 120.400 0.055 0.000 2.350 61 K HA 0.151 4.468 4.320 -0.005 0.000 0.196 61 K C 1.202 177.865 176.600 0.105 0.000 1.084 61 K CA 1.009 57.350 56.287 0.090 0.000 0.967 61 K CB 0.652 33.176 32.500 0.039 0.000 0.950 61 K HN 0.517 nan 8.250 nan 0.000 0.512 62 T N -1.007 113.547 114.554 0.000 0.000 2.823 62 T HA 0.468 4.815 4.350 -0.005 0.000 0.279 62 T C -1.610 173.011 174.700 -0.133 0.000 0.998 62 T CA -0.679 61.433 62.100 0.021 0.000 0.994 62 T CB 0.851 69.717 68.868 -0.004 0.000 0.960 62 T HN 0.100 nan 8.240 nan 0.000 0.448 63 W N 2.040 123.304 121.300 -0.061 0.000 2.781 63 W HA 0.528 5.186 4.660 -0.005 0.000 0.333 63 W C -0.505 175.967 176.519 -0.079 0.000 1.047 63 W CA -0.568 56.726 57.345 -0.085 0.000 1.236 63 W CB 2.476 31.933 29.460 -0.006 0.000 1.394 63 W HN 0.617 nan 8.180 nan 0.000 0.466 64 T N 4.395 118.956 114.554 0.011 0.000 2.791 64 T HA 0.434 4.781 4.350 -0.005 0.000 0.288 64 T C -0.955 173.759 174.700 0.024 0.000 0.999 64 T CA -0.469 61.664 62.100 0.054 0.000 0.952 64 T CB 0.092 68.986 68.868 0.044 0.000 0.938 64 T HN -0.026 nan 8.240 nan 0.000 0.444 65 F N 2.221 122.344 119.950 0.288 0.000 2.411 65 F HA 0.328 4.852 4.527 -0.005 0.000 0.350 65 F C 1.301 177.221 175.800 0.200 0.000 1.114 65 F CA -0.708 57.483 58.000 0.318 0.000 1.135 65 F CB 1.016 40.176 39.000 0.267 0.000 1.120 65 F HN 0.309 nan 8.300 nan 0.000 0.495 66 T N 5.659 120.410 114.554 0.328 0.000 2.729 66 T HA 0.408 4.755 4.350 -0.005 0.000 0.296 66 T C 0.293 175.116 174.700 0.204 0.000 0.928 66 T CA -0.465 61.751 62.100 0.193 0.000 1.045 66 T CB 0.099 69.033 68.868 0.111 0.000 0.902 66 T HN 0.290 nan 8.240 nan 0.000 0.500 67 L N 2.651 123.953 121.223 0.132 0.000 2.439 67 L HA 0.479 4.816 4.340 -0.005 0.000 0.261 67 L C 1.118 177.996 176.870 0.012 0.000 1.153 67 L CA -1.031 53.864 54.840 0.091 0.000 0.808 67 L CB 0.553 42.623 42.059 0.019 0.000 1.126 67 L HN 0.506 nan 8.230 nan 0.000 0.460 68 R N 0.910 121.377 120.500 -0.054 0.000 2.590 68 R HA -0.024 4.313 4.340 -0.005 0.000 0.274 68 R C 0.320 176.550 176.300 -0.116 0.000 1.061 68 R CA -0.200 55.806 56.100 -0.156 0.000 1.081 68 R CB 0.594 30.651 30.300 -0.404 0.000 0.984 68 R HN 0.749 nan 8.270 nan 0.000 0.448 69 D N 1.457 121.795 120.400 -0.103 0.000 2.349 69 D HA -0.087 4.551 4.640 -0.005 0.000 0.214 69 D C -0.030 176.224 176.300 -0.077 0.000 1.063 69 D CA 0.098 54.051 54.000 -0.078 0.000 0.847 69 D CB 0.304 41.072 40.800 -0.054 0.000 0.933 69 D HN 0.667 nan 8.370 nan 0.000 0.513 70 D N 0.508 120.843 120.400 -0.108 0.000 2.501 70 D HA 0.049 4.687 4.640 -0.005 0.000 0.226 70 D C 0.268 176.515 176.300 -0.088 0.000 1.198 70 D CA -0.676 53.277 54.000 -0.078 0.000 0.830 70 D CB 0.053 40.818 40.800 -0.058 0.000 1.014 70 D HN 0.120 nan 8.370 nan 0.000 0.496 71 V N -0.326 119.506 119.914 -0.137 0.000 2.435 71 V HA 0.594 4.711 4.120 -0.005 0.000 0.290 71 V C -1.114 174.941 176.094 -0.067 0.000 1.030 71 V CA -0.530 61.674 62.300 -0.160 0.000 0.881 71 V CB 1.826 33.319 31.823 -0.549 0.000 0.983 71 V HN -0.103 nan 8.190 nan 0.000 0.445 72 K N 5.481 125.867 120.400 -0.024 0.000 2.259 72 K HA 0.512 4.829 4.320 -0.005 0.000 0.252 72 K C -0.598 175.995 176.600 -0.013 0.000 0.936 72 K CA -0.525 55.777 56.287 0.025 0.000 0.810 72 K CB 1.756 34.311 32.500 0.092 0.000 1.143 72 K HN 0.697 nan 8.250 nan 0.000 0.427 73 F N 0.996 121.045 119.950 0.165 0.000 2.626 73 F HA -0.183 4.341 4.527 -0.005 0.000 0.354 73 F C 2.146 178.019 175.800 0.123 0.000 1.168 73 F CA 0.692 58.788 58.000 0.158 0.000 1.368 73 F CB 0.196 39.290 39.000 0.157 0.000 1.092 73 F HN 0.647 nan 8.300 nan 0.000 0.612 74 S N 0.277 116.156 115.700 0.298 0.000 2.469 74 S HA -0.234 4.233 4.470 -0.005 0.000 0.238 74 S C 1.795 176.486 174.600 0.150 0.000 0.998 74 S CA 1.174 59.482 58.200 0.179 0.000 0.957 74 S CB -0.476 62.803 63.200 0.131 0.000 0.764 74 S HN 0.728 nan 8.310 nan 0.000 0.514 75 N N 2.146 120.955 118.700 0.182 0.000 2.091 75 N HA -0.103 4.634 4.740 -0.005 0.000 0.193 75 N C 1.624 177.208 175.510 0.123 0.000 1.021 75 N CA 1.828 54.961 53.050 0.138 0.000 0.862 75 N CB -1.023 37.557 38.487 0.155 0.000 1.018 75 N HN 0.787 nan 8.380 nan 0.000 0.429 76 G N -0.412 108.481 108.800 0.155 0.000 2.234 76 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.235 76 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.235 76 G C -0.172 174.817 174.900 0.150 0.000 0.997 76 G CA 0.245 45.421 45.100 0.127 0.000 0.623 76 G HN 0.467 nan 8.290 nan 0.000 0.514 77 E N 2.704 123.023 120.200 0.198 0.000 2.413 77 E HA 0.332 4.679 4.350 -0.005 0.000 0.263 77 E C -2.074 174.732 176.600 0.343 0.000 1.015 77 E CA -1.071 55.459 56.400 0.216 0.000 0.916 77 E CB 0.938 30.734 29.700 0.160 0.000 0.947 77 E HN 0.305 nan 8.360 nan 0.000 0.440 78 P HA 0.001 nan 4.420 nan 0.000 0.277 78 P C -0.958 176.511 177.300 0.281 0.000 1.240 78 P CA -0.212 62.995 63.100 0.177 0.000 0.798 78 P CB 0.430 32.174 31.700 0.075 0.000 0.979 79 F N 2.787 122.694 119.950 -0.071 0.000 2.390 79 F HA 0.350 4.874 4.527 -0.005 0.000 0.361 79 F C -0.395 175.348 175.800 -0.096 0.000 1.124 79 F CA -0.211 57.685 58.000 -0.173 0.000 1.149 79 F CB 0.176 38.820 39.000 -0.594 0.000 1.160 79 F HN 0.113 nan 8.300 nan 0.000 0.501 80 D N 3.590 123.629 120.400 -0.601 0.000 2.384 80 D HA 0.464 5.101 4.640 -0.005 0.000 0.250 80 D C 0.798 176.710 176.300 -0.647 0.000 1.029 80 D CA 0.041 53.754 54.000 -0.478 0.000 0.990 80 D CB 2.052 42.732 40.800 -0.200 0.000 1.175 80 D HN 0.596 nan 8.370 nan 0.000 0.532 81 A N 0.488 123.092 122.820 -0.361 0.000 1.933 81 A HA -0.156 4.161 4.320 -0.005 0.000 0.218 81 A C 1.760 179.265 177.584 -0.132 0.000 1.175 81 A CA 1.236 53.135 52.037 -0.231 0.000 0.628 81 A CB -0.296 18.644 19.000 -0.100 0.000 0.814 81 A HN 0.499 nan 8.150 nan 0.000 0.444 82 E N 0.057 120.194 120.200 -0.104 0.000 2.077 82 E HA -0.157 4.190 4.350 -0.005 0.000 0.193 82 E C 2.363 178.958 176.600 -0.008 0.000 0.989 82 E CA 1.244 57.624 56.400 -0.033 0.000 0.800 82 E CB -0.405 29.276 29.700 -0.032 0.000 0.746 82 E HN 0.522 nan 8.360 nan 0.000 0.452 83 A N 1.242 124.026 122.820 -0.060 0.000 1.908 83 A HA -0.142 4.176 4.320 -0.005 0.000 0.218 83 A C 2.412 180.103 177.584 0.179 0.000 1.181 83 A CA 2.302 54.372 52.037 0.055 0.000 0.627 83 A CB -0.661 18.436 19.000 0.161 0.000 0.818 83 A HN 0.307 nan 8.150 nan 0.000 0.445 84 A N -0.090 122.720 122.820 -0.015 0.000 1.845 84 A HA 0.149 4.467 4.320 -0.005 0.000 0.215 84 A C 2.568 180.462 177.584 0.518 0.000 1.195 84 A CA 2.339 54.499 52.037 0.205 0.000 0.616 84 A CB -1.293 17.643 19.000 -0.105 0.000 0.832 84 A HN 1.207 nan 8.150 nan 0.000 0.443 85 A N -0.617 122.396 122.820 0.322 0.000 1.958 85 A HA -0.240 4.078 4.320 -0.005 0.000 0.221 85 A C 1.940 179.743 177.584 0.364 0.000 1.178 85 A CA 1.997 54.232 52.037 0.329 0.000 0.642 85 A CB -0.521 18.574 19.000 0.158 0.000 0.816 85 A HN 0.502 nan 8.150 nan 0.000 0.453 86 E N -0.221 120.165 120.200 0.311 0.000 2.150 86 E HA -0.145 4.202 4.350 -0.005 0.000 0.193 86 E C 1.761 178.674 176.600 0.522 0.000 0.985 86 E CA 1.216 57.821 56.400 0.342 0.000 0.814 86 E CB -0.391 29.414 29.700 0.175 0.000 0.752 86 E HN 0.758 nan 8.360 nan 0.000 0.466 87 N N -0.204 118.819 118.700 0.538 0.000 2.080 87 N HA -0.092 4.645 4.740 -0.005 0.000 0.189 87 N C 1.626 177.190 175.510 0.090 0.000 1.036 87 N CA 0.937 54.240 53.050 0.422 0.000 0.846 87 N CB -0.278 38.528 38.487 0.531 0.000 1.015 87 N HN 0.030 nan 8.380 nan 0.000 0.423 88 F N 1.282 121.361 119.950 0.214 0.000 2.120 88 F HA -0.177 4.347 4.527 -0.005 0.000 0.300 88 F C 2.529 178.367 175.800 0.064 0.000 1.095 88 F CA 1.261 59.345 58.000 0.140 0.000 1.249 88 F CB -0.316 38.793 39.000 0.180 0.000 0.995 88 F HN 0.018 nan 8.300 nan 0.000 0.480 89 R N 0.478 121.158 120.500 0.300 0.000 2.080 89 R HA -0.195 4.142 4.340 -0.005 0.000 0.236 89 R C 2.381 178.730 176.300 0.083 0.000 1.137 89 R CA 1.514 57.727 56.100 0.190 0.000 0.943 89 R CB -0.625 29.803 30.300 0.214 0.000 0.846 89 R HN 0.266 nan 8.270 nan 0.000 0.431 90 A N 0.307 123.138 122.820 0.018 0.000 1.908 90 A HA -0.128 4.190 4.320 -0.005 0.000 0.218 90 A C 2.311 179.747 177.584 -0.248 0.000 1.181 90 A CA 1.731 53.660 52.037 -0.179 0.000 0.627 90 A CB -0.646 18.065 19.000 -0.482 0.000 0.818 90 A HN 0.258 nan 8.150 nan 0.000 0.445 91 V N 0.051 119.726 119.914 -0.399 0.000 2.261 91 V HA -0.249 3.868 4.120 -0.005 0.000 0.246 91 V C 2.436 178.448 176.094 -0.137 0.000 1.047 91 V CA 2.044 64.072 62.300 -0.453 0.000 1.015 91 V CB -0.659 30.755 31.823 -0.682 0.000 0.642 91 V HN 0.590 nan 8.190 nan 0.000 0.446 92 L N -0.166 121.048 121.223 -0.015 0.000 2.551 92 L HA -0.069 4.268 4.340 -0.005 0.000 0.228 92 L C 1.697 178.607 176.870 0.067 0.000 1.153 92 L CA 0.652 55.534 54.840 0.069 0.000 0.851 92 L CB -0.521 41.609 42.059 0.118 0.000 0.959 92 L HN 0.339 nan 8.230 nan 0.000 0.451 93 D N -0.372 120.052 120.400 0.041 0.000 2.355 93 D HA -0.088 4.549 4.640 -0.005 0.000 0.218 93 D C 1.139 177.463 176.300 0.040 0.000 1.004 93 D CA 0.763 54.786 54.000 0.038 0.000 0.880 93 D CB -0.009 40.805 40.800 0.023 0.000 0.911 93 D HN 0.281 nan 8.370 nan 0.000 0.528 94 N N 0.380 119.120 118.700 0.066 0.000 2.467 94 N HA 0.096 4.833 4.740 -0.005 0.000 0.278 94 N C 1.161 176.730 175.510 0.097 0.000 1.306 94 N CA -0.219 52.867 53.050 0.059 0.000 0.905 94 N CB 0.335 38.859 38.487 0.061 0.000 1.236 94 N HN -0.092 nan 8.380 nan 0.000 0.509 95 R N 0.036 120.602 120.500 0.109 0.000 2.103 95 R HA -0.121 4.216 4.340 -0.005 0.000 0.242 95 R C 1.643 177.993 176.300 0.084 0.000 1.142 95 R CA 1.615 57.798 56.100 0.138 0.000 0.960 95 R CB 0.197 30.545 30.300 0.080 0.000 0.858 95 R HN 0.329 nan 8.270 nan 0.000 0.439 96 Q N -0.305 119.510 119.800 0.025 0.000 2.230 96 Q HA -0.119 4.218 4.340 -0.005 0.000 0.202 96 Q C 1.910 177.899 176.000 -0.018 0.000 0.963 96 Q CA 1.018 56.825 55.803 0.006 0.000 0.866 96 Q CB -0.157 28.581 28.738 0.001 0.000 0.931 96 Q HN 0.070 nan 8.270 nan 0.000 0.452 97 R N 0.406 120.854 120.500 -0.086 0.000 2.152 97 R HA -0.103 4.234 4.340 -0.005 0.000 0.232 97 R C 1.049 177.241 176.300 -0.181 0.000 1.117 97 R CA 1.297 57.298 56.100 -0.164 0.000 0.981 97 R CB -0.196 29.972 30.300 -0.219 0.000 0.870 97 R HN 0.358 nan 8.270 nan 0.000 0.451 98 H N -1.137 118.000 119.070 0.113 0.000 2.519 98 H HA 0.323 4.876 4.556 -0.005 0.000 0.289 98 H C 1.136 176.342 175.328 -0.202 0.000 1.040 98 H CA 0.527 56.582 56.048 0.012 0.000 1.165 98 H CB 0.387 30.104 29.762 -0.076 0.000 1.462 98 H HN 0.269 nan 8.280 nan 0.000 0.555 99 A N 2.077 124.908 122.820 0.018 0.000 2.015 99 A HA -0.134 4.184 4.320 -0.005 0.000 0.219 99 A C 2.230 179.796 177.584 -0.029 0.000 1.163 99 A CA 0.782 52.809 52.037 -0.017 0.000 0.646 99 A CB -0.939 18.069 19.000 0.013 0.000 0.806 99 A HN 0.706 nan 8.150 nan 0.000 0.448 100 W N -0.505 120.766 121.300 -0.049 0.000 2.321 100 W HA -0.060 4.597 4.660 -0.005 0.000 0.306 100 W C 0.393 176.971 176.519 0.097 0.000 1.217 100 W CA 0.456 57.779 57.345 -0.036 0.000 1.257 100 W CB -0.930 28.448 29.460 -0.137 0.000 1.145 100 W HN 0.162 nan 8.180 nan 0.000 0.509 101 L N 3.127 123.701 121.223 -1.081 0.000 2.282 101 L HA 0.041 4.378 4.340 -0.005 0.000 0.287 101 L C 1.659 178.314 176.870 -0.359 0.000 1.075 101 L CA 0.198 54.458 54.840 -0.967 0.000 0.839 101 L CB 1.162 42.365 42.059 -1.426 0.000 1.219 101 L HN -0.073 nan 8.230 nan 0.000 0.434 102 E N 3.352 123.479 120.200 -0.122 0.000 2.130 102 E HA -0.257 4.090 4.350 -0.005 0.000 0.196 102 E C 1.844 178.199 176.600 -0.408 0.000 0.998 102 E CA 1.457 57.762 56.400 -0.157 0.000 0.806 102 E CB -0.057 29.669 29.700 0.042 0.000 0.738 102 E HN 0.748 nan 8.360 nan 0.000 0.459 103 L N -0.340 120.635 121.223 -0.413 0.000 2.051 103 L HA -0.290 4.047 4.340 -0.005 0.000 0.214 103 L C 2.242 179.006 176.870 -0.177 0.000 1.076 103 L CA 1.783 56.377 54.840 -0.411 0.000 0.758 103 L CB -0.583 41.419 42.059 -0.094 0.000 0.890 103 L HN 0.319 nan 8.230 nan 0.000 0.433 104 A N -0.044 122.790 122.820 0.023 0.000 1.917 104 A HA -0.275 4.042 4.320 -0.005 0.000 0.219 104 A C 1.940 179.528 177.584 0.006 0.000 1.182 104 A CA 2.169 54.281 52.037 0.125 0.000 0.633 104 A CB -0.774 18.269 19.000 0.072 0.000 0.819 104 A HN 0.664 nan 8.150 nan 0.000 0.448 105 N N -0.834 117.820 118.700 -0.076 0.000 2.331 105 N HA -0.111 4.626 4.740 -0.005 0.000 0.180 105 N C 1.689 177.132 175.510 -0.112 0.000 1.019 105 N CA 0.953 53.958 53.050 -0.075 0.000 0.881 105 N CB -0.144 38.298 38.487 -0.075 0.000 0.972 105 N HN 0.464 nan 8.380 nan 0.000 0.435 106 Q N 0.962 120.634 119.800 -0.213 0.000 2.123 106 Q HA 0.093 4.430 4.340 -0.005 0.000 0.199 106 Q C 0.791 176.691 176.000 -0.166 0.000 0.966 106 Q CA 0.421 56.079 55.803 -0.242 0.000 0.845 106 Q CB -0.043 28.413 28.738 -0.470 0.000 0.907 106 Q HN 0.410 nan 8.270 nan 0.000 0.439 107 I N 1.415 121.900 120.570 -0.142 0.000 2.581 107 I HA -0.088 4.079 4.170 -0.005 0.000 0.285 107 I C 1.369 177.451 176.117 -0.058 0.000 1.129 107 I CA -0.288 60.945 61.300 -0.111 0.000 1.397 107 I CB 0.787 38.737 38.000 -0.084 0.000 1.399 107 I HN -0.155 nan 8.210 nan 0.000 0.537 108 V N 4.992 124.871 119.914 -0.058 0.000 2.331 108 V HA 0.018 4.135 4.120 -0.005 0.000 0.242 108 V C 0.690 176.773 176.094 -0.018 0.000 1.034 108 V CA 1.420 63.703 62.300 -0.028 0.000 1.027 108 V CB -0.226 31.583 31.823 -0.024 0.000 0.667 108 V HN 0.782 nan 8.190 nan 0.000 0.457 109 D N -1.491 118.891 120.400 -0.031 0.000 2.661 109 D HA 0.464 5.102 4.640 -0.005 0.000 0.228 109 D C -1.761 174.507 176.300 -0.053 0.000 1.210 109 D CA -0.085 53.903 54.000 -0.020 0.000 0.826 109 D CB 3.378 44.176 40.800 -0.003 0.000 1.542 109 D HN -0.044 nan 8.370 nan 0.000 0.447 110 V N 2.369 122.257 119.914 -0.043 0.000 2.483 110 V HA 0.444 4.561 4.120 -0.005 0.000 0.297 110 V C -0.327 175.765 176.094 -0.003 0.000 1.027 110 V CA -0.629 61.621 62.300 -0.082 0.000 0.855 110 V CB 1.966 33.686 31.823 -0.172 0.000 0.995 110 V HN 0.341 nan 8.190 nan 0.000 0.424 111 K N 2.765 123.169 120.400 0.007 0.000 2.471 111 K HA 0.747 5.064 4.320 -0.005 0.000 0.252 111 K C -0.358 176.264 176.600 0.037 0.000 0.938 111 K CA -0.578 55.727 56.287 0.029 0.000 0.796 111 K CB 2.245 34.761 32.500 0.025 0.000 1.161 111 K HN 0.827 nan 8.250 nan 0.000 0.425 112 A N 4.865 127.707 122.820 0.036 0.000 2.395 112 A HA 0.175 4.492 4.320 -0.005 0.000 0.286 112 A C 0.903 178.498 177.584 0.019 0.000 1.193 112 A CA -0.129 51.922 52.037 0.023 0.000 0.852 112 A CB -0.213 18.792 19.000 0.009 0.000 1.118 112 A HN 0.852 nan 8.150 nan 0.000 0.524 113 L N 2.328 123.564 121.223 0.022 0.000 2.127 113 L HA 0.057 4.395 4.340 -0.005 0.000 0.203 113 L C 1.466 178.340 176.870 0.008 0.000 1.080 113 L CA 1.277 56.127 54.840 0.017 0.000 0.768 113 L CB -0.330 41.743 42.059 0.023 0.000 0.924 113 L HN 0.835 nan 8.230 nan 0.000 0.444 114 S N -2.430 113.272 115.700 0.003 0.000 2.685 114 S HA 0.305 4.772 4.470 -0.005 0.000 0.282 114 S C 0.490 175.075 174.600 -0.024 0.000 1.159 114 S CA -0.878 57.318 58.200 -0.008 0.000 0.833 114 S CB 1.856 65.054 63.200 -0.004 0.000 1.151 114 S HN -0.088 nan 8.310 nan 0.000 0.485 115 K N 0.435 120.814 120.400 -0.034 0.000 2.113 115 K HA -0.109 4.208 4.320 -0.005 0.000 0.208 115 K C 1.738 178.289 176.600 -0.082 0.000 1.047 115 K CA 2.116 58.367 56.287 -0.060 0.000 0.928 115 K CB -0.643 31.825 32.500 -0.052 0.000 0.716 115 K HN 0.887 nan 8.250 nan 0.000 0.446 116 T N -2.638 111.887 114.554 -0.049 0.000 3.054 116 T HA 0.171 4.518 4.350 -0.005 0.000 0.255 116 T C 0.237 174.939 174.700 0.004 0.000 1.035 116 T CA -0.358 61.718 62.100 -0.040 0.000 0.941 116 T CB 0.459 69.311 68.868 -0.026 0.000 1.026 116 T HN -0.032 nan 8.240 nan 0.000 0.533 117 E N 0.939 121.147 120.200 0.014 0.000 2.191 117 E HA 0.512 4.859 4.350 -0.005 0.000 0.263 117 E C -1.876 174.771 176.600 0.078 0.000 0.881 117 E CA -0.800 55.636 56.400 0.061 0.000 0.757 117 E CB 2.120 31.849 29.700 0.048 0.000 1.147 117 E HN 0.178 nan 8.360 nan 0.000 0.414 118 L N 3.587 124.902 121.223 0.154 0.000 2.319 118 L HA 0.272 4.609 4.340 -0.005 0.000 0.281 118 L C -0.893 176.116 176.870 0.232 0.000 1.005 118 L CA -0.231 54.711 54.840 0.170 0.000 0.828 118 L CB 1.632 43.806 42.059 0.191 0.000 1.227 118 L HN 0.468 nan 8.230 nan 0.000 0.415 119 Q N 5.404 125.289 119.800 0.141 0.000 2.322 119 Q HA 0.609 4.946 4.340 -0.005 0.000 0.265 119 Q C -1.597 174.463 176.000 0.099 0.000 0.985 119 Q CA -0.543 55.343 55.803 0.138 0.000 0.849 119 Q CB 1.433 30.218 28.738 0.079 0.000 1.274 119 Q HN 0.734 nan 8.270 nan 0.000 0.449 120 I N 3.390 124.059 120.570 0.166 0.000 2.466 120 I HA 0.314 4.481 4.170 -0.005 0.000 0.289 120 I C -0.381 175.771 176.117 0.058 0.000 1.026 120 I CA -0.775 60.563 61.300 0.063 0.000 1.078 120 I CB 2.189 40.253 38.000 0.107 0.000 1.249 120 I HN 0.611 nan 8.210 nan 0.000 0.429 121 T N 4.921 119.462 114.554 -0.021 0.000 2.797 121 T HA 0.766 5.113 4.350 -0.005 0.000 0.279 121 T C -0.485 174.168 174.700 -0.078 0.000 0.991 121 T CA -0.751 61.338 62.100 -0.019 0.000 0.979 121 T CB 1.405 70.270 68.868 -0.006 0.000 0.943 121 T HN 0.303 nan 8.240 nan 0.000 0.444 122 L N 2.797 123.974 121.223 -0.077 0.000 2.334 122 L HA 0.508 4.845 4.340 -0.005 0.000 0.270 122 L C 1.601 178.446 176.870 -0.042 0.000 1.018 122 L CA -1.332 53.445 54.840 -0.106 0.000 0.811 122 L CB 1.499 43.462 42.059 -0.160 0.000 1.271 122 L HN 0.802 nan 8.230 nan 0.000 0.443 123 K N -0.342 120.033 120.400 -0.042 0.000 2.296 123 K HA 0.068 4.386 4.320 -0.005 0.000 0.200 123 K C 0.480 177.090 176.600 0.017 0.000 1.048 123 K CA 0.590 56.870 56.287 -0.012 0.000 0.966 123 K CB 0.008 32.499 32.500 -0.015 0.000 0.754 123 K HN 0.616 nan 8.250 nan 0.000 0.466 124 S N -0.757 114.965 115.700 0.036 0.000 2.688 124 S HA 0.628 5.096 4.470 -0.005 0.000 0.275 124 S C -1.183 173.500 174.600 0.139 0.000 1.175 124 S CA -0.837 57.414 58.200 0.085 0.000 0.818 124 S CB 1.310 64.570 63.200 0.100 0.000 1.157 124 S HN 0.137 nan 8.310 nan 0.000 0.482 125 A N 1.300 124.239 122.820 0.198 0.000 2.805 125 A HA 0.444 4.761 4.320 -0.005 0.000 0.301 125 A C -0.695 177.160 177.584 0.452 0.000 1.557 125 A CA -0.232 51.979 52.037 0.289 0.000 1.254 125 A CB -1.323 17.812 19.000 0.226 0.000 1.114 125 A HN 0.813 nan 8.150 nan 0.000 0.553 126 Y N 3.859 124.264 120.300 0.176 0.000 2.539 126 Y HA 0.256 4.803 4.550 -0.005 0.000 0.352 126 Y C 0.990 176.975 175.900 0.141 0.000 1.004 126 Y CA -0.714 57.439 58.100 0.088 0.000 1.278 126 Y CB 0.092 38.519 38.460 -0.055 0.000 1.136 126 Y HN 0.736 nan 8.280 nan 0.000 0.528 127 Y N 6.078 126.191 120.300 -0.312 0.000 2.224 127 Y HA 0.113 4.660 4.550 -0.005 0.000 0.289 127 Y C -1.271 174.446 175.900 -0.305 0.000 1.146 127 Y CA 0.246 58.182 58.100 -0.273 0.000 1.182 127 Y CB -1.715 36.403 38.460 -0.570 0.000 0.983 127 Y HN 0.411 nan 8.280 nan 0.000 0.524 128 P HA -0.009 nan 4.420 nan 0.000 0.258 128 P C 1.155 178.269 177.300 -0.309 0.000 1.319 128 P CA 0.474 62.987 63.100 -0.979 0.000 0.785 128 P CB -0.783 30.043 31.700 -1.456 0.000 1.252 129 F N 0.748 120.511 119.950 -0.311 0.000 2.043 129 F HA -0.289 4.235 4.527 -0.005 0.000 0.297 129 F C 1.749 177.389 175.800 -0.268 0.000 1.118 129 F CA 1.483 59.358 58.000 -0.209 0.000 1.202 129 F CB -0.267 38.448 39.000 -0.476 0.000 0.965 129 F HN -0.181 nan 8.300 nan 0.000 0.482 130 L N -0.096 120.872 121.223 -0.424 0.000 2.056 130 L HA -0.224 4.113 4.340 -0.005 0.000 0.207 130 L C 2.553 179.253 176.870 -0.283 0.000 1.078 130 L CA 1.272 55.799 54.840 -0.521 0.000 0.749 130 L CB -0.928 40.943 42.059 -0.314 0.000 0.901 130 L HN 0.253 nan 8.230 nan 0.000 0.433 131 Q N -0.020 119.693 119.800 -0.144 0.000 2.135 131 Q HA -0.248 4.090 4.340 -0.005 0.000 0.204 131 Q C 2.050 177.989 176.000 -0.101 0.000 0.981 131 Q CA 1.648 57.408 55.803 -0.071 0.000 0.856 131 Q CB -0.098 28.601 28.738 -0.065 0.000 0.902 131 Q HN 0.575 nan 8.270 nan 0.000 0.425 132 E N 0.351 120.500 120.200 -0.085 0.000 2.158 132 E HA -0.078 4.270 4.350 -0.005 0.000 0.191 132 E C 2.002 178.583 176.600 -0.032 0.000 0.982 132 E CA 0.318 56.719 56.400 0.002 0.000 0.823 132 E CB 0.055 29.837 29.700 0.137 0.000 0.766 132 E HN 0.316 nan 8.360 nan 0.000 0.468 133 L N 0.502 121.594 121.223 -0.217 0.000 2.191 133 L HA -0.136 4.201 4.340 -0.005 0.000 0.212 133 L C 2.252 179.050 176.870 -0.119 0.000 1.103 133 L CA 0.743 55.436 54.840 -0.245 0.000 0.769 133 L CB -0.227 41.520 42.059 -0.519 0.000 0.908 133 L HN 0.116 nan 8.230 nan 0.000 0.438 134 A N -0.590 122.163 122.820 -0.112 0.000 2.251 134 A HA 0.198 4.515 4.320 -0.005 0.000 0.209 134 A C 1.020 178.576 177.584 -0.048 0.000 1.187 134 A CA -0.122 51.878 52.037 -0.062 0.000 0.823 134 A CB -0.257 18.733 19.000 -0.017 0.000 0.846 134 A HN 0.219 nan 8.150 nan 0.000 0.486 135 L N -0.716 120.482 121.223 -0.042 0.000 2.464 135 L HA 0.138 4.476 4.340 -0.005 0.000 0.264 135 L C -1.342 175.542 176.870 0.023 0.000 1.199 135 L CA -1.673 53.149 54.840 -0.031 0.000 0.818 135 L CB 0.320 42.388 42.059 0.014 0.000 1.102 135 L HN 0.021 nan 8.230 nan 0.000 0.473 136 P HA -0.151 nan 4.420 nan 0.000 0.217 136 P C -0.851 176.454 177.300 0.009 0.000 1.151 136 P CA 1.489 64.623 63.100 0.057 0.000 0.849 136 P CB 0.244 32.003 31.700 0.098 0.000 0.787 137 R N -3.461 117.056 120.500 0.027 0.000 2.663 137 R HA 0.424 4.762 4.340 -0.005 0.000 0.267 137 R C -2.736 173.544 176.300 -0.034 0.000 1.038 137 R CA -1.558 54.486 56.100 -0.093 0.000 0.886 137 R CB -0.126 30.073 30.300 -0.170 0.000 1.249 137 R HN -0.253 nan 8.270 nan 0.000 0.463 138 P HA 0.172 nan 4.420 nan 0.000 0.267 138 P C -0.579 176.272 177.300 -0.749 0.000 1.289 138 P CA 0.079 62.816 63.100 -0.605 0.000 0.866 138 P CB 0.293 31.446 31.700 -0.911 0.000 1.309 139 F N 1.145 120.854 119.950 -0.401 0.000 2.871 139 F HA 0.311 4.835 4.527 -0.005 0.000 0.317 139 F C 1.253 176.540 175.800 -0.856 0.000 1.193 139 F CA -0.388 57.211 58.000 -0.669 0.000 1.311 139 F CB 0.056 38.743 39.000 -0.522 0.000 1.380 139 F HN -0.304 nan 8.300 nan 0.000 0.557 140 R N -0.350 119.747 120.500 -0.672 0.000 2.939 140 R HA 0.638 4.976 4.340 -0.005 0.000 0.254 140 R C -1.445 174.439 176.300 -0.693 0.000 1.123 140 R CA -1.032 54.654 56.100 -0.690 0.000 1.020 140 R CB 1.813 32.010 30.300 -0.170 0.000 1.206 140 R HN 0.015 nan 8.270 nan 0.000 0.491 141 F N 1.151 121.202 119.950 0.167 0.000 2.445 141 F HA 0.447 4.971 4.527 -0.004 0.000 0.348 141 F C 0.184 176.304 175.800 0.533 0.000 1.125 141 F CA -0.618 57.588 58.000 0.342 0.000 0.983 141 F CB 1.242 40.506 39.000 0.439 0.000 1.198 141 F HN 0.195 nan 8.300 nan 0.000 0.436 142 I N 2.884 123.704 120.570 0.416 0.000 2.440 142 I HA 0.596 4.763 4.170 -0.005 0.000 0.294 142 I C 0.267 176.416 176.117 0.054 0.000 0.995 142 I CA -0.668 60.858 61.300 0.376 0.000 1.306 142 I CB 1.118 39.167 38.000 0.082 0.000 1.407 142 I HN 0.723 nan 8.210 nan 0.000 0.501 143 A N 8.388 130.821 122.820 -0.644 0.000 2.545 143 A HA 0.185 4.502 4.320 -0.005 0.000 0.253 143 A C -1.861 175.405 177.584 -0.531 0.000 1.074 143 A CA -0.755 50.506 52.037 -1.294 0.000 0.760 143 A CB -0.409 17.959 19.000 -1.053 0.000 1.005 143 A HN 0.663 nan 8.150 nan 0.000 0.506 144 P HA -0.201 nan 4.420 nan 0.000 0.219 144 P C 1.692 178.537 177.300 -0.759 0.000 1.146 144 P CA 1.833 64.367 63.100 -0.944 0.000 0.808 144 P CB 0.022 31.275 31.700 -0.745 0.000 0.779 145 S N -0.862 114.580 115.700 -0.430 0.000 2.441 145 S HA -0.222 4.245 4.470 -0.005 0.000 0.242 145 S C 1.563 176.071 174.600 -0.153 0.000 1.018 145 S CA 1.089 59.133 58.200 -0.260 0.000 0.988 145 S CB -1.022 62.070 63.200 -0.179 0.000 0.778 145 S HN 0.212 nan 8.310 nan 0.000 0.498 146 Q N 0.249 119.991 119.800 -0.097 0.000 2.280 146 Q HA 0.378 4.716 4.340 -0.005 0.000 0.201 146 Q C 0.133 176.255 176.000 0.204 0.000 0.890 146 Q CA -0.249 55.581 55.803 0.045 0.000 0.947 146 Q CB -0.271 28.493 28.738 0.044 0.000 1.081 146 Q HN 0.644 nan 8.270 nan 0.000 0.502 147 F N 0.871 120.782 119.950 -0.066 0.000 2.586 147 F HA -0.095 4.429 4.527 -0.004 0.000 0.335 147 F C 1.813 177.600 175.800 -0.022 0.000 1.210 147 F CA -0.093 57.885 58.000 -0.037 0.000 1.359 147 F CB 0.820 39.796 39.000 -0.041 0.000 1.142 147 F HN -0.063 nan 8.300 nan 0.000 0.606 148 K N 0.714 121.226 120.400 0.188 0.000 2.102 148 K HA -0.005 4.313 4.320 -0.005 0.000 0.208 148 K C 0.550 177.235 176.600 0.141 0.000 1.027 148 K CA 0.506 56.862 56.287 0.116 0.000 0.958 148 K CB 0.107 32.644 32.500 0.062 0.000 0.819 148 K HN 0.389 nan 8.250 nan 0.000 0.453 149 N N 0.581 119.379 118.700 0.162 0.000 2.886 149 N HA 0.086 4.823 4.740 -0.005 0.000 0.285 149 N C -1.447 174.265 175.510 0.336 0.000 1.706 149 N CA -0.023 53.156 53.050 0.215 0.000 0.904 149 N CB -0.370 38.192 38.487 0.125 0.000 1.224 149 N HN 0.390 nan 8.380 nan 0.000 0.488 150 H N -0.813 118.377 119.070 0.201 0.000 2.820 150 H HA -0.212 4.341 4.556 -0.005 0.000 0.295 150 H C -0.678 174.844 175.328 0.324 0.000 1.187 150 H CA 1.036 57.280 56.048 0.326 0.000 1.144 150 H CB -0.664 29.216 29.762 0.197 0.000 1.354 150 H HN 0.567 nan 8.280 nan 0.000 0.395 151 E N -1.175 119.159 120.200 0.224 0.000 2.433 151 E HA 0.270 4.617 4.350 -0.005 0.000 0.278 151 E C 0.821 177.245 176.600 -0.292 0.000 0.976 151 E CA 0.218 56.557 56.400 -0.102 0.000 0.793 151 E CB 1.497 31.196 29.700 -0.002 0.000 1.311 151 E HN 0.205 nan 8.360 nan 0.000 0.460 152 T N -1.973 112.370 114.554 -0.352 0.000 2.955 152 T HA 0.126 4.473 4.350 -0.005 0.000 0.251 152 T C 1.636 176.272 174.700 -0.107 0.000 1.002 152 T CA -0.062 61.894 62.100 -0.240 0.000 0.970 152 T CB 0.024 68.759 68.868 -0.222 0.000 1.091 152 T HN 0.357 nan 8.240 nan 0.000 0.495 153 M N 2.306 121.859 119.600 -0.077 0.000 2.128 153 M HA -0.158 4.320 4.480 -0.005 0.000 0.253 153 M C 1.069 177.354 176.300 -0.026 0.000 1.079 153 M CA 1.736 57.017 55.300 -0.033 0.000 1.082 153 M CB -0.638 31.949 32.600 -0.021 0.000 1.335 153 M HN 0.302 nan 8.290 nan 0.000 0.401 154 N N 0.047 118.732 118.700 -0.026 0.000 2.204 154 N HA 0.287 5.024 4.740 -0.005 0.000 0.219 154 N C 0.287 175.789 175.510 -0.013 0.000 1.151 154 N CA 0.609 53.652 53.050 -0.011 0.000 0.867 154 N CB 1.380 39.867 38.487 0.001 0.000 1.043 154 N HN 0.461 nan 8.380 nan 0.000 0.516 155 G N 1.111 109.894 108.800 -0.028 0.000 2.357 155 G HA2 0.061 4.019 3.960 -0.005 0.000 0.643 155 G HA3 0.061 4.019 3.960 -0.005 0.000 0.643 155 G C -1.318 173.564 174.900 -0.030 0.000 1.358 155 G CA -0.773 44.310 45.100 -0.027 0.000 0.986 155 G HN 0.055 nan 8.290 nan 0.000 0.620 156 I N -2.498 118.058 120.570 -0.022 0.000 3.206 156 I HA 0.734 4.901 4.170 -0.005 0.000 0.313 156 I C 0.732 176.861 176.117 0.021 0.000 1.103 156 I CA -1.574 59.728 61.300 0.003 0.000 0.985 156 I CB 0.972 38.962 38.000 -0.016 0.000 1.240 156 I HN 0.786 nan 8.210 nan 0.000 0.464 157 K N 1.853 122.276 120.400 0.039 0.000 2.143 157 K HA 0.513 4.830 4.320 -0.005 0.000 0.209 157 K C 0.534 177.148 176.600 0.023 0.000 1.042 157 K CA 0.739 57.044 56.287 0.029 0.000 1.000 157 K CB -0.287 32.230 32.500 0.029 0.000 1.134 157 K HN 0.782 nan 8.250 nan 0.000 0.456 158 A N 2.353 125.189 122.820 0.028 0.000 2.312 158 A HA 0.335 4.652 4.320 -0.005 0.000 0.326 158 A C -2.408 175.211 177.584 0.058 0.000 1.172 158 A CA -1.624 50.429 52.037 0.027 0.000 0.821 158 A CB 0.475 19.486 19.000 0.017 0.000 1.166 158 A HN 0.188 nan 8.150 nan 0.000 0.493 159 P HA 0.160 nan 4.420 nan 0.000 0.244 159 P C -0.820 176.529 177.300 0.081 0.000 1.769 159 P CA 0.148 63.325 63.100 0.128 0.000 1.102 159 P CB -0.299 31.439 31.700 0.063 0.000 1.937 160 I N 2.166 122.834 120.570 0.164 0.000 2.287 160 I HA 0.361 4.528 4.170 -0.005 0.000 0.290 160 I C 1.204 177.526 176.117 0.343 0.000 1.069 160 I CA -0.332 61.066 61.300 0.163 0.000 1.237 160 I CB 0.604 38.671 38.000 0.112 0.000 1.418 160 I HN 0.156 nan 8.210 nan 0.000 0.481 161 G N 3.756 112.672 108.800 0.193 0.000 2.753 161 G HA2 0.490 4.448 3.960 -0.005 0.000 0.285 161 G HA3 0.490 4.448 3.960 -0.005 0.000 0.285 161 G C 0.623 175.742 174.900 0.366 0.000 1.344 161 G CA -0.061 45.261 45.100 0.371 0.000 1.050 161 G HN 0.508 nan 8.290 nan 0.000 0.532 162 T N -2.654 112.046 114.554 0.244 0.000 3.086 162 T HA 0.340 4.687 4.350 -0.005 0.000 0.250 162 T C 1.221 176.114 174.700 0.322 0.000 1.074 162 T CA 0.511 62.698 62.100 0.145 0.000 0.988 162 T CB 0.213 69.024 68.868 -0.094 0.000 0.988 162 T HN 0.714 nan 8.240 nan 0.000 0.530 163 G N 2.482 111.406 108.800 0.206 0.000 2.621 163 G HA2 0.436 4.393 3.960 -0.005 0.000 0.271 163 G HA3 0.436 4.393 3.960 -0.005 0.000 0.271 163 G C -1.346 173.344 174.900 -0.349 0.000 1.236 163 G CA -1.376 43.765 45.100 0.068 0.000 0.958 163 G HN 0.071 nan 8.290 nan 0.000 0.512 164 P HA 0.008 nan 4.420 nan 0.000 0.237 164 P C -0.587 176.076 177.300 -1.062 0.000 1.178 164 P CA 0.728 62.981 63.100 -1.411 0.000 0.766 164 P CB 0.177 30.887 31.700 -1.650 0.000 0.876 165 W N -0.133 121.066 121.300 -0.168 0.000 2.844 165 W HA 0.576 5.233 4.660 -0.005 0.000 0.340 165 W C -0.263 176.287 176.519 0.051 0.000 1.093 165 W CA -0.876 56.457 57.345 -0.021 0.000 1.212 165 W CB 1.404 30.867 29.460 0.005 0.000 1.422 165 W HN -0.367 nan 8.180 nan 0.000 0.515 166 I N 3.295 124.075 120.570 0.350 0.000 2.436 166 I HA 0.242 4.409 4.170 -0.005 0.000 0.289 166 I C -0.445 175.714 176.117 0.070 0.000 1.010 166 I CA -1.057 60.340 61.300 0.161 0.000 1.098 166 I CB 1.453 39.503 38.000 0.084 0.000 1.266 166 I HN 0.202 nan 8.210 nan 0.000 0.434 167 L N 6.557 127.712 121.223 -0.114 0.000 2.361 167 L HA 0.248 4.585 4.340 -0.005 0.000 0.278 167 L C 0.105 176.826 176.870 -0.249 0.000 1.113 167 L CA -0.048 54.521 54.840 -0.452 0.000 0.849 167 L CB 0.771 42.548 42.059 -0.471 0.000 1.155 167 L HN 0.688 nan 8.230 nan 0.000 0.452 168 Q N 3.848 123.504 119.800 -0.241 0.000 2.352 168 Q HA 0.092 4.429 4.340 -0.005 0.000 0.260 168 Q C -0.310 175.621 176.000 -0.115 0.000 0.976 168 Q CA -0.326 55.403 55.803 -0.124 0.000 0.881 168 Q CB 0.920 29.604 28.738 -0.089 0.000 1.235 168 Q HN 0.541 nan 8.270 nan 0.000 0.419 169 E N 1.324 121.482 120.200 -0.069 0.000 2.652 169 E HA -0.087 4.260 4.350 -0.005 0.000 0.255 169 E C -0.396 176.180 176.600 -0.041 0.000 0.952 169 E CA 0.210 56.581 56.400 -0.050 0.000 0.947 169 E CB 0.330 30.013 29.700 -0.028 0.000 0.912 169 E HN 0.287 nan 8.360 nan 0.000 0.489 170 S N 1.980 117.658 115.700 -0.036 0.000 2.505 170 S HA 0.057 4.524 4.470 -0.005 0.000 0.276 170 S C 0.876 175.480 174.600 0.007 0.000 1.274 170 S CA -0.416 57.776 58.200 -0.015 0.000 1.053 170 S CB 0.506 63.695 63.200 -0.018 0.000 0.919 170 S HN 0.583 nan 8.310 nan 0.000 0.490 171 K N 4.514 124.932 120.400 0.030 0.000 2.329 171 K HA 0.381 4.698 4.320 -0.005 0.000 0.198 171 K C -0.203 176.432 176.600 0.058 0.000 1.085 171 K CA 0.098 56.408 56.287 0.039 0.000 0.961 171 K CB 0.125 32.647 32.500 0.038 0.000 0.971 171 K HN 0.500 nan 8.250 nan 0.000 0.502 172 L N 2.014 123.294 121.223 0.096 0.000 2.410 172 L HA 0.363 4.700 4.340 -0.005 0.000 0.270 172 L C -0.200 176.706 176.870 0.060 0.000 0.983 172 L CA -1.020 53.875 54.840 0.091 0.000 0.822 172 L CB 2.002 44.160 42.059 0.165 0.000 1.285 172 L HN 0.034 nan 8.230 nan 0.000 0.409 173 N N 0.965 119.671 118.700 0.011 0.000 2.443 173 N HA -0.150 4.588 4.740 -0.005 0.000 0.184 173 N C 1.107 176.596 175.510 -0.034 0.000 1.037 173 N CA 0.933 53.982 53.050 -0.001 0.000 0.896 173 N CB 0.109 38.591 38.487 -0.008 0.000 0.959 173 N HN 0.653 nan 8.380 nan 0.000 0.442 174 Q N -0.875 118.842 119.800 -0.138 0.000 2.472 174 Q HA 0.023 4.361 4.340 -0.005 0.000 0.208 174 Q C -0.478 175.288 176.000 -0.389 0.000 0.958 174 Q CA 0.752 56.367 55.803 -0.313 0.000 0.932 174 Q CB 0.027 28.459 28.738 -0.511 0.000 1.007 174 Q HN 0.318 nan 8.270 nan 0.000 0.508 175 Y N 0.198 120.540 120.300 0.070 0.000 2.421 175 Y HA 0.370 4.917 4.550 -0.005 0.000 0.339 175 Y C -0.882 175.061 175.900 0.071 0.000 0.996 175 Y CA -1.725 56.427 58.100 0.086 0.000 1.046 175 Y CB 1.658 40.151 38.460 0.054 0.000 1.226 175 Y HN -0.107 nan 8.280 nan 0.000 0.445 176 D N 2.658 123.232 120.400 0.289 0.000 2.391 176 D HA 0.542 5.179 4.640 -0.005 0.000 0.245 176 D C -1.044 175.349 176.300 0.154 0.000 1.069 176 D CA -0.279 53.794 54.000 0.122 0.000 0.831 176 D CB 2.738 43.587 40.800 0.082 0.000 1.204 176 D HN 0.203 nan 8.370 nan 0.000 0.503 177 V N 3.080 122.963 119.914 -0.052 0.000 2.495 177 V HA 0.457 4.574 4.120 -0.005 0.000 0.298 177 V C -0.546 175.444 176.094 -0.174 0.000 1.031 177 V CA -0.718 61.576 62.300 -0.011 0.000 0.871 177 V CB 1.186 32.988 31.823 -0.035 0.000 0.988 177 V HN 0.335 nan 8.190 nan 0.000 0.432 178 F N 3.124 123.079 119.950 0.008 0.000 2.480 178 F HA 0.748 5.272 4.527 -0.005 0.000 0.329 178 F C 0.061 175.894 175.800 0.054 0.000 1.091 178 F CA -0.733 57.272 58.000 0.007 0.000 0.972 178 F CB 2.121 41.062 39.000 -0.098 0.000 1.150 178 F HN 0.197 nan 8.300 nan 0.000 0.467 179 V N 3.020 123.128 119.914 0.322 0.000 2.823 179 V HA 0.453 4.570 4.120 -0.005 0.000 0.312 179 V C -0.335 175.994 176.094 0.392 0.000 1.072 179 V CA -1.151 61.322 62.300 0.288 0.000 0.937 179 V CB 2.211 34.113 31.823 0.133 0.000 1.013 179 V HN 0.720 nan 8.190 nan 0.000 0.430 180 R N 3.396 124.094 120.500 0.330 0.000 2.585 180 R HA 0.035 4.373 4.340 -0.005 0.000 0.275 180 R C 0.371 176.641 176.300 -0.050 0.000 1.018 180 R CA 0.179 56.287 56.100 0.013 0.000 1.072 180 R CB 0.136 30.388 30.300 -0.079 0.000 0.953 180 R HN 0.846 nan 8.270 nan 0.000 0.419 181 N N 2.898 121.493 118.700 -0.175 0.000 2.399 181 N HA -0.059 4.678 4.740 -0.005 0.000 0.259 181 N C -0.099 175.380 175.510 -0.052 0.000 1.160 181 N CA -0.203 52.800 53.050 -0.079 0.000 0.946 181 N CB 0.709 39.139 38.487 -0.095 0.000 1.156 181 N HN 0.607 nan 8.380 nan 0.000 0.489 182 E N 1.981 122.174 120.200 -0.011 0.000 2.482 182 E HA 0.016 4.364 4.350 -0.005 0.000 0.196 182 E C -0.011 176.598 176.600 0.016 0.000 1.047 182 E CA 0.515 56.911 56.400 -0.005 0.000 0.869 182 E CB 0.226 29.926 29.700 -0.000 0.000 0.836 182 E HN 0.565 nan 8.360 nan 0.000 0.520 183 N N 0.180 118.904 118.700 0.040 0.000 2.320 183 N HA -0.034 4.703 4.740 -0.005 0.000 0.237 183 N C -0.802 174.759 175.510 0.085 0.000 1.129 183 N CA -0.124 52.957 53.050 0.053 0.000 0.854 183 N CB 0.166 38.688 38.487 0.059 0.000 1.083 183 N HN 0.138 nan 8.380 nan 0.000 0.504 184 Y N 1.950 122.193 120.300 -0.094 0.000 2.511 184 Y HA -0.055 4.492 4.550 -0.005 0.000 0.332 184 Y C 1.659 177.475 175.900 -0.139 0.000 1.177 184 Y CA -0.859 57.145 58.100 -0.160 0.000 1.422 184 Y CB 0.417 38.694 38.460 -0.305 0.000 1.271 184 Y HN 0.224 nan 8.280 nan 0.000 0.550 185 W N 4.679 125.546 121.300 -0.721 0.000 2.425 185 W HA 0.126 4.784 4.660 -0.005 0.000 0.277 185 W C 0.246 176.324 176.519 -0.735 0.000 1.231 185 W CA 0.715 57.682 57.345 -0.629 0.000 1.248 185 W CB -0.938 28.191 29.460 -0.553 0.000 1.117 185 W HN 0.656 nan 8.180 nan 0.000 0.568 186 G N 1.052 108.566 108.800 -2.145 0.000 2.890 186 G HA2 0.205 4.163 3.960 -0.005 0.000 0.189 186 G HA3 0.205 4.163 3.960 -0.005 0.000 0.189 186 G C -0.607 173.898 174.900 -0.658 0.000 1.342 186 G CA -0.779 43.331 45.100 -1.649 0.000 1.026 186 G HN -0.085 nan 8.290 nan 0.000 0.579 187 E N 0.667 120.664 120.200 -0.338 0.000 2.344 187 E HA 0.155 4.503 4.350 -0.005 0.000 0.270 187 E C -0.440 176.150 176.600 -0.016 0.000 1.021 187 E CA -0.239 56.096 56.400 -0.109 0.000 0.887 187 E CB 1.472 31.136 29.700 -0.060 0.000 0.997 187 E HN 0.065 nan 8.360 nan 0.000 0.429 188 K N 3.943 124.317 120.400 -0.043 0.000 2.379 188 K HA 0.164 4.481 4.320 -0.005 0.000 0.284 188 K C -2.379 174.161 176.600 -0.100 0.000 1.044 188 K CA -1.781 54.460 56.287 -0.077 0.000 0.974 188 K CB 0.025 32.489 32.500 -0.060 0.000 0.962 188 K HN 0.166 nan 8.250 nan 0.000 0.474 189 P HA -0.004 nan 4.420 nan 0.000 0.265 189 P C -0.162 177.131 177.300 -0.011 0.000 1.193 189 P CA 0.056 63.094 63.100 -0.104 0.000 0.765 189 P CB 0.969 32.504 31.700 -0.275 0.000 0.823 190 A N 4.363 127.213 122.820 0.050 0.000 1.969 190 A HA -0.061 4.256 4.320 -0.005 0.000 0.218 190 A C 1.109 178.749 177.584 0.094 0.000 1.169 190 A CA 1.016 53.086 52.037 0.056 0.000 0.635 190 A CB -0.596 18.435 19.000 0.052 0.000 0.810 190 A HN 0.474 nan 8.150 nan 0.000 0.445 191 I N 0.287 120.963 120.570 0.177 0.000 2.529 191 I HA 0.089 4.256 4.170 -0.005 0.000 0.284 191 I C 1.290 177.589 176.117 0.303 0.000 1.082 191 I CA 0.326 61.759 61.300 0.221 0.000 1.406 191 I CB 1.284 39.435 38.000 0.251 0.000 1.405 191 I HN 0.371 nan 8.210 nan 0.000 0.548 192 K N 5.554 126.074 120.400 0.200 0.000 2.335 192 K HA 0.117 4.434 4.320 -0.005 0.000 0.195 192 K C 0.429 177.167 176.600 0.230 0.000 1.058 192 K CA 0.472 56.872 56.287 0.190 0.000 0.988 192 K CB 0.749 33.303 32.500 0.090 0.000 0.880 192 K HN 0.553 nan 8.250 nan 0.000 0.513 193 K N 0.974 121.456 120.400 0.137 0.000 2.525 193 K HA 0.348 4.665 4.320 -0.005 0.000 0.254 193 K C -1.728 174.818 176.600 -0.091 0.000 0.934 193 K CA -0.605 55.718 56.287 0.061 0.000 0.802 193 K CB 1.560 34.076 32.500 0.027 0.000 1.295 193 K HN 0.002 nan 8.250 nan 0.000 0.433 194 I N 2.805 123.273 120.570 -0.171 0.000 2.447 194 I HA 0.232 4.399 4.170 -0.005 0.000 0.287 194 I C -0.648 175.395 176.117 -0.123 0.000 1.023 194 I CA -0.704 60.390 61.300 -0.343 0.000 1.083 194 I CB 2.338 39.870 38.000 -0.780 0.000 1.245 194 I HN 0.501 nan 8.210 nan 0.000 0.434 195 T N 6.153 120.611 114.554 -0.161 0.000 2.758 195 T HA 0.473 4.820 4.350 -0.005 0.000 0.285 195 T C -0.527 174.135 174.700 -0.063 0.000 0.981 195 T CA -0.224 61.867 62.100 -0.014 0.000 0.965 195 T CB 0.306 69.151 68.868 -0.037 0.000 0.927 195 T HN 0.097 nan 8.240 nan 0.000 0.448 196 F N 3.166 123.199 119.950 0.138 0.000 2.371 196 F HA 0.343 4.868 4.527 -0.005 0.000 0.363 196 F C 0.940 176.886 175.800 0.243 0.000 1.122 196 F CA -1.023 57.094 58.000 0.194 0.000 1.129 196 F CB 0.399 39.559 39.000 0.267 0.000 1.173 196 F HN 0.448 nan 8.300 nan 0.000 0.489 197 N N 2.061 120.956 118.700 0.325 0.000 2.452 197 N HA 0.217 4.954 4.740 -0.005 0.000 0.266 197 N C -0.857 174.801 175.510 0.248 0.000 1.175 197 N CA -0.197 53.009 53.050 0.261 0.000 0.945 197 N CB 0.940 39.537 38.487 0.184 0.000 1.063 197 N HN 0.227 nan 8.380 nan 0.000 0.472 198 V N 4.759 124.771 119.914 0.164 0.000 2.387 198 V HA 0.166 4.283 4.120 -0.005 0.000 0.260 198 V C 0.231 176.365 176.094 0.067 0.000 1.054 198 V CA 0.019 62.410 62.300 0.150 0.000 0.967 198 V CB -0.617 31.270 31.823 0.107 0.000 1.036 198 V HN 0.566 nan 8.190 nan 0.000 0.481 199 I N 8.285 128.904 120.570 0.082 0.000 2.466 199 I HA 0.306 4.473 4.170 -0.005 0.000 0.279 199 I C -1.311 174.808 176.117 0.003 0.000 1.033 199 I CA -1.672 59.649 61.300 0.034 0.000 1.123 199 I CB 2.457 40.486 38.000 0.048 0.000 1.237 199 I HN 0.389 nan 8.210 nan 0.000 0.460 200 P HA -0.117 nan 4.420 nan 0.000 0.217 200 P C 0.214 177.482 177.300 -0.052 0.000 1.151 200 P CA 1.079 64.158 63.100 -0.035 0.000 0.828 200 P CB 0.247 31.930 31.700 -0.028 0.000 0.788 201 D N -0.335 120.042 120.400 -0.038 0.000 2.249 201 D HA 0.165 4.802 4.640 -0.005 0.000 0.246 201 D C -1.643 174.628 176.300 -0.048 0.000 1.114 201 D CA -2.492 51.482 54.000 -0.043 0.000 0.854 201 D CB 1.337 42.120 40.800 -0.029 0.000 1.132 201 D HN -0.156 nan 8.370 nan 0.000 0.461 202 P HA -0.130 nan 4.420 nan 0.000 0.215 202 P C 1.084 178.347 177.300 -0.061 0.000 1.153 202 P CA 1.237 64.291 63.100 -0.078 0.000 0.853 202 P CB 0.200 31.843 31.700 -0.095 0.000 0.788 203 T N -1.190 113.332 114.554 -0.053 0.000 2.746 203 T HA -0.120 4.227 4.350 -0.005 0.000 0.267 203 T C 1.725 176.418 174.700 -0.011 0.000 1.039 203 T CA 1.943 64.017 62.100 -0.043 0.000 1.142 203 T CB -1.288 67.557 68.868 -0.039 0.000 0.866 203 T HN 0.186 nan 8.240 nan 0.000 0.444 204 T N 1.858 116.410 114.554 -0.004 0.000 2.788 204 T HA -0.067 4.280 4.350 -0.005 0.000 0.268 204 T C 2.117 176.842 174.700 0.041 0.000 1.044 204 T CA 0.948 63.059 62.100 0.017 0.000 1.139 204 T CB -0.137 68.736 68.868 0.009 0.000 0.867 204 T HN 0.377 nan 8.240 nan 0.000 0.454 205 R N 0.760 121.279 120.500 0.031 0.000 2.090 205 R HA 0.118 4.455 4.340 -0.005 0.000 0.228 205 R C 2.832 179.201 176.300 0.115 0.000 1.110 205 R CA 1.124 57.263 56.100 0.065 0.000 0.973 205 R CB -0.377 29.941 30.300 0.031 0.000 0.869 205 R HN 0.355 nan 8.270 nan 0.000 0.440 206 A N 0.766 123.630 122.820 0.073 0.000 1.898 206 A HA -0.092 4.225 4.320 -0.005 0.000 0.216 206 A C 2.332 180.047 177.584 0.218 0.000 1.181 206 A CA 1.178 53.292 52.037 0.129 0.000 0.620 206 A CB -0.477 18.495 19.000 -0.047 0.000 0.819 206 A HN 0.093 nan 8.150 nan 0.000 0.442 207 V N -0.020 119.969 119.914 0.126 0.000 2.332 207 V HA -0.272 3.845 4.120 -0.005 0.000 0.248 207 V C 3.037 179.205 176.094 0.124 0.000 1.055 207 V CA 1.970 64.341 62.300 0.119 0.000 1.038 207 V CB -1.214 30.650 31.823 0.069 0.000 0.651 207 V HN 0.610 nan 8.190 nan 0.000 0.450 208 A N -0.874 122.019 122.820 0.121 0.000 1.972 208 A HA -0.217 4.101 4.320 -0.005 0.000 0.219 208 A C 2.091 179.740 177.584 0.108 0.000 1.169 208 A CA 1.861 53.959 52.037 0.102 0.000 0.635 208 A CB -0.640 18.421 19.000 0.102 0.000 0.810 208 A HN 0.534 nan 8.150 nan 0.000 0.446 209 F N 0.932 120.924 119.950 0.071 0.000 2.113 209 F HA -0.103 4.422 4.527 -0.004 0.000 0.297 209 F C 2.239 178.063 175.800 0.040 0.000 1.103 209 F CA 2.004 60.038 58.000 0.056 0.000 1.248 209 F CB -0.203 38.846 39.000 0.082 0.000 0.999 209 F HN 0.348 nan 8.300 nan 0.000 0.475 210 E N -0.704 119.604 120.200 0.180 0.000 2.118 210 E HA -0.235 4.112 4.350 -0.005 0.000 0.195 210 E C 1.867 178.494 176.600 0.045 0.000 0.992 210 E CA 1.845 58.330 56.400 0.141 0.000 0.804 210 E CB -0.544 29.289 29.700 0.221 0.000 0.741 210 E HN 0.494 nan 8.360 nan 0.000 0.458 211 T N -2.854 111.710 114.554 0.017 0.000 3.169 211 T HA 0.286 4.634 4.350 -0.005 0.000 0.250 211 T C 1.384 176.046 174.700 -0.063 0.000 1.111 211 T CA 0.338 62.432 62.100 -0.010 0.000 1.010 211 T CB 0.538 69.414 68.868 0.012 0.000 0.984 211 T HN 0.312 nan 8.240 nan 0.000 0.537 212 G N 1.417 110.131 108.800 -0.143 0.000 2.157 212 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.248 212 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.248 212 G C 0.429 175.243 174.900 -0.144 0.000 0.979 212 G CA 0.175 45.157 45.100 -0.195 0.000 0.650 212 G HN 0.520 nan 8.290 nan 0.000 0.529 213 D N -0.014 120.332 120.400 -0.090 0.000 2.363 213 D HA 0.183 4.820 4.640 -0.005 0.000 0.220 213 D C 1.171 177.457 176.300 -0.023 0.000 0.994 213 D CA 0.717 54.696 54.000 -0.035 0.000 0.890 213 D CB 0.273 41.079 40.800 0.011 0.000 0.906 213 D HN 0.572 nan 8.370 nan 0.000 0.530 214 I N 0.610 121.145 120.570 -0.058 0.000 2.499 214 I HA 0.100 4.267 4.170 -0.005 0.000 0.288 214 I C 0.451 176.585 176.117 0.028 0.000 1.048 214 I CA -0.536 60.791 61.300 0.044 0.000 1.062 214 I CB 2.587 40.727 38.000 0.233 0.000 1.238 214 I HN -0.320 nan 8.210 nan 0.000 0.426 215 D N 5.294 125.735 120.400 0.069 0.000 2.194 215 D HA 0.128 4.765 4.640 -0.005 0.000 0.204 215 D C 0.215 176.683 176.300 0.280 0.000 0.964 215 D CA 1.272 55.332 54.000 0.100 0.000 0.846 215 D CB 1.203 42.032 40.800 0.047 0.000 0.962 215 D HN 0.251 nan 8.370 nan 0.000 0.490 216 L N 0.362 121.759 121.223 0.290 0.000 2.549 216 L HA 0.337 4.674 4.340 -0.005 0.000 0.259 216 L C -2.050 174.943 176.870 0.205 0.000 0.934 216 L CA -0.466 54.526 54.840 0.254 0.000 0.865 216 L CB 2.072 44.241 42.059 0.183 0.000 1.352 216 L HN -0.225 nan 8.230 nan 0.000 0.410 217 L N 4.756 126.066 121.223 0.145 0.000 2.372 217 L HA 0.443 4.780 4.340 -0.005 0.000 0.274 217 L C -1.604 175.364 176.870 0.164 0.000 0.988 217 L CA -0.488 54.434 54.840 0.137 0.000 0.833 217 L CB 2.020 44.114 42.059 0.059 0.000 1.236 217 L HN 0.523 nan 8.230 nan 0.000 0.410 218 Y N 3.165 123.497 120.300 0.053 0.000 2.326 218 Y HA 0.760 5.307 4.550 -0.005 0.000 0.331 218 Y C 0.091 176.043 175.900 0.086 0.000 0.962 218 Y CA -0.320 57.797 58.100 0.028 0.000 1.167 218 Y CB 1.805 40.218 38.460 -0.078 0.000 1.148 218 Y HN 0.607 nan 8.280 nan 0.000 0.463 219 G N 3.639 112.481 108.800 0.069 0.000 2.358 219 G HA2 0.065 4.023 3.960 -0.005 0.000 0.301 219 G HA3 0.065 4.023 3.960 -0.005 0.000 0.301 219 G C -1.417 173.441 174.900 -0.071 0.000 1.539 219 G CA -0.582 44.582 45.100 0.107 0.000 0.893 219 G HN 0.867 nan 8.290 nan 0.000 0.636 220 N N -1.468 117.195 118.700 -0.063 0.000 2.307 220 N HA 0.150 4.887 4.740 -0.005 0.000 0.248 220 N C -0.161 175.275 175.510 -0.124 0.000 1.322 220 N CA -0.399 52.566 53.050 -0.142 0.000 0.861 220 N CB 1.068 39.464 38.487 -0.152 0.000 1.303 220 N HN 0.414 nan 8.380 nan 0.000 0.498 221 E N 0.829 120.963 120.200 -0.111 0.000 2.511 221 E HA 0.182 4.530 4.350 -0.005 0.000 0.214 221 E C 0.276 176.771 176.600 -0.176 0.000 1.062 221 E CA -0.280 56.047 56.400 -0.122 0.000 1.213 221 E CB 0.650 30.302 29.700 -0.080 0.000 1.214 221 E HN 0.547 nan 8.360 nan 0.000 0.441 222 G N 1.430 110.119 108.800 -0.186 0.000 2.132 222 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.234 222 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.234 222 G C 0.746 175.523 174.900 -0.204 0.000 0.989 222 G CA 0.197 45.185 45.100 -0.186 0.000 0.676 222 G HN 0.389 nan 8.290 nan 0.000 0.522 223 L N -0.012 121.080 121.223 -0.219 0.000 2.129 223 L HA 0.300 4.637 4.340 -0.005 0.000 0.212 223 L C 1.429 178.217 176.870 -0.136 0.000 1.087 223 L CA 2.678 57.394 54.840 -0.207 0.000 0.757 223 L CB -0.115 41.849 42.059 -0.158 0.000 0.896 223 L HN 0.825 nan 8.230 nan 0.000 0.434 224 L N -5.155 115.986 121.223 -0.137 0.000 2.376 224 L HA 0.665 5.002 4.340 -0.005 0.000 0.258 224 L C -2.638 174.131 176.870 -0.167 0.000 1.013 224 L CA -2.086 52.673 54.840 -0.135 0.000 0.822 224 L CB 0.959 42.945 42.059 -0.122 0.000 1.388 224 L HN -0.352 nan 8.230 nan 0.000 0.413 225 P HA 0.086 nan 4.420 nan 0.000 0.268 225 P C 0.379 177.544 177.300 -0.224 0.000 1.205 225 P CA -0.340 62.647 63.100 -0.189 0.000 0.771 225 P CB 0.804 32.391 31.700 -0.189 0.000 0.858 226 L N 3.434 124.537 121.223 -0.200 0.000 2.093 226 L HA -0.147 4.191 4.340 -0.005 0.000 0.208 226 L C 1.780 178.378 176.870 -0.454 0.000 1.085 226 L CA 1.996 56.712 54.840 -0.208 0.000 0.755 226 L CB -1.119 40.886 42.059 -0.090 0.000 0.904 226 L HN 0.431 nan 8.230 nan 0.000 0.435 227 D N -2.354 117.656 120.400 -0.651 0.000 2.123 227 D HA -0.212 4.425 4.640 -0.005 0.000 0.196 227 D C 1.707 177.656 176.300 -0.586 0.000 0.992 227 D CA 1.970 55.392 54.000 -0.963 0.000 0.833 227 D CB -0.910 39.528 40.800 -0.605 0.000 0.954 227 D HN 0.304 nan 8.370 nan 0.000 0.455 228 T N -0.023 114.233 114.554 -0.496 0.000 2.746 228 T HA -0.117 4.231 4.350 -0.005 0.000 0.267 228 T C 1.534 175.755 174.700 -0.798 0.000 1.039 228 T CA 1.156 62.839 62.100 -0.695 0.000 1.142 228 T CB -0.709 67.707 68.868 -0.754 0.000 0.866 228 T HN 0.220 nan 8.240 nan 0.000 0.444 229 F N 2.230 121.806 119.950 -0.624 0.000 2.126 229 F HA -0.085 4.440 4.527 -0.004 0.000 0.299 229 F C 2.417 178.061 175.800 -0.261 0.000 1.096 229 F CA 1.153 58.911 58.000 -0.403 0.000 1.255 229 F CB -0.537 38.295 39.000 -0.280 0.000 0.997 229 F HN 0.146 nan 8.300 nan 0.000 0.479 230 A N 0.381 123.073 122.820 -0.213 0.000 1.898 230 A HA -0.162 4.155 4.320 -0.005 0.000 0.216 230 A C 2.349 179.820 177.584 -0.188 0.000 1.181 230 A CA 1.540 53.468 52.037 -0.181 0.000 0.620 230 A CB -0.825 18.053 19.000 -0.204 0.000 0.819 230 A HN 0.476 nan 8.150 nan 0.000 0.442 231 R N -1.544 118.824 120.500 -0.220 0.000 2.081 231 R HA -0.122 4.215 4.340 -0.005 0.000 0.235 231 R C 1.749 178.085 176.300 0.061 0.000 1.131 231 R CA 1.684 57.732 56.100 -0.086 0.000 0.960 231 R CB -0.392 29.844 30.300 -0.107 0.000 0.856 231 R HN 0.397 nan 8.270 nan 0.000 0.436 232 F N 1.178 120.991 119.950 -0.228 0.000 2.161 232 F HA -0.175 4.349 4.527 -0.004 0.000 0.300 232 F C 2.707 178.403 175.800 -0.174 0.000 1.089 232 F CA 1.531 59.408 58.000 -0.205 0.000 1.282 232 F CB -1.146 37.593 39.000 -0.436 0.000 1.010 232 F HN 0.197 nan 8.300 nan 0.000 0.485 233 S N -0.465 115.136 115.700 -0.164 0.000 2.447 233 S HA -0.188 4.279 4.470 -0.005 0.000 0.233 233 S C 1.448 176.012 174.600 -0.061 0.000 1.006 233 S CA 0.851 58.922 58.200 -0.215 0.000 0.957 233 S CB -0.630 62.361 63.200 -0.347 0.000 0.773 233 S HN 0.565 nan 8.310 nan 0.000 0.507 234 Q N 0.955 120.751 119.800 -0.006 0.000 2.360 234 Q HA 0.293 4.630 4.340 -0.005 0.000 0.202 234 Q C -0.204 175.828 176.000 0.053 0.000 0.915 234 Q CA -0.161 55.656 55.803 0.022 0.000 0.943 234 Q CB 0.084 28.835 28.738 0.023 0.000 1.064 234 Q HN 0.449 nan 8.270 nan 0.000 0.511 235 N N 1.059 119.818 118.700 0.098 0.000 2.442 235 N HA 0.139 4.876 4.740 -0.005 0.000 0.274 235 N C -2.199 173.326 175.510 0.024 0.000 1.002 235 N CA -2.167 50.940 53.050 0.095 0.000 0.910 235 N CB 1.666 40.280 38.487 0.213 0.000 1.244 235 N HN -0.171 nan 8.380 nan 0.000 0.492 236 P HA -0.020 nan 4.420 nan 0.000 0.234 236 P C 0.798 178.004 177.300 -0.157 0.000 1.167 236 P CA 0.349 63.417 63.100 -0.054 0.000 0.763 236 P CB 0.235 31.912 31.700 -0.038 0.000 0.835 237 A N -1.240 121.384 122.820 -0.327 0.000 2.076 237 A HA -0.109 4.209 4.320 -0.005 0.000 0.220 237 A C 0.504 177.669 177.584 -0.699 0.000 1.160 237 A CA 1.100 52.772 52.037 -0.610 0.000 0.653 237 A CB -0.921 17.498 19.000 -0.968 0.000 0.801 237 A HN 0.202 nan 8.150 nan 0.000 0.455 238 Y N -2.447 117.821 120.300 -0.053 0.000 2.602 238 Y HA 0.601 5.148 4.550 -0.005 0.000 0.342 238 Y C 0.169 176.102 175.900 0.055 0.000 1.029 238 Y CA -1.418 56.667 58.100 -0.026 0.000 1.080 238 Y CB 0.949 39.264 38.460 -0.242 0.000 1.284 238 Y HN 0.237 nan 8.280 nan 0.000 0.485 239 H N 0.511 119.665 119.070 0.141 0.000 2.538 239 H HA 0.592 5.146 4.556 -0.005 0.000 0.353 239 H C -1.251 174.090 175.328 0.023 0.000 1.109 239 H CA -0.457 55.627 56.048 0.060 0.000 1.192 239 H CB 2.039 31.835 29.762 0.057 0.000 1.555 239 H HN 0.842 nan 8.280 nan 0.000 0.518 240 T N 2.013 116.222 114.554 -0.575 0.000 2.906 240 T HA 0.559 4.906 4.350 -0.005 0.000 0.295 240 T C -0.836 173.595 174.700 -0.449 0.000 1.075 240 T CA -0.909 60.925 62.100 -0.444 0.000 1.005 240 T CB 2.856 71.380 68.868 -0.573 0.000 1.136 240 T HN 0.685 nan 8.240 nan 0.000 0.498 241 Q N 0.587 120.345 119.800 -0.071 0.000 2.418 241 Q HA 0.641 4.978 4.340 -0.005 0.000 0.282 241 Q C -1.548 174.584 176.000 0.220 0.000 1.044 241 Q CA -0.932 54.910 55.803 0.064 0.000 0.813 241 Q CB 2.978 31.787 28.738 0.118 0.000 1.428 241 Q HN 0.617 nan 8.270 nan 0.000 0.402 242 L N 1.286 122.613 121.223 0.173 0.000 2.386 242 L HA 0.536 4.873 4.340 -0.005 0.000 0.271 242 L C 0.107 176.976 176.870 -0.003 0.000 0.993 242 L CA -0.712 54.163 54.840 0.058 0.000 0.819 242 L CB 2.129 44.216 42.059 0.047 0.000 1.294 242 L HN 0.801 nan 8.230 nan 0.000 0.414 243 S N 1.894 117.428 115.700 -0.276 0.000 2.652 243 S HA 0.338 4.805 4.470 -0.005 0.000 0.267 243 S C -0.033 174.421 174.600 -0.243 0.000 1.201 243 S CA -0.759 57.109 58.200 -0.552 0.000 0.996 243 S CB 0.741 63.214 63.200 -1.212 0.000 1.054 243 S HN 0.604 nan 8.310 nan 0.000 0.561 244 Q N 1.108 120.791 119.800 -0.194 0.000 2.474 244 Q HA 0.234 4.571 4.340 -0.005 0.000 0.256 244 Q C -2.267 173.654 176.000 -0.132 0.000 1.048 244 Q CA -1.347 54.389 55.803 -0.111 0.000 0.922 244 Q CB -0.395 28.299 28.738 -0.073 0.000 1.288 244 Q HN 0.459 nan 8.270 nan 0.000 0.484 245 P HA -0.093 nan 4.420 nan 0.000 0.267 245 P C -0.081 177.166 177.300 -0.088 0.000 1.200 245 P CA 0.298 63.357 63.100 -0.068 0.000 0.772 245 P CB 0.408 32.100 31.700 -0.014 0.000 0.855 246 I N -0.653 119.880 120.570 -0.063 0.000 4.624 246 I HA 0.325 4.492 4.170 -0.005 0.000 0.327 246 I C 0.160 176.272 176.117 -0.010 0.000 1.295 246 I CA 0.380 61.654 61.300 -0.044 0.000 1.267 246 I CB -0.801 37.176 38.000 -0.039 0.000 1.249 246 I HN 0.363 nan 8.210 nan 0.000 0.440 247 E N 0.969 121.173 120.200 0.007 0.000 2.430 247 E HA 0.394 4.741 4.350 -0.005 0.000 0.279 247 E C -1.092 175.546 176.600 0.063 0.000 1.003 247 E CA -0.685 55.721 56.400 0.010 0.000 0.801 247 E CB 1.993 31.687 29.700 -0.011 0.000 1.313 247 E HN -0.005 nan 8.360 nan 0.000 0.459 248 T N -0.363 114.187 114.554 -0.007 0.000 2.875 248 T HA 0.399 4.746 4.350 -0.005 0.000 0.284 248 T C -0.626 173.982 174.700 -0.153 0.000 0.995 248 T CA -0.567 61.524 62.100 -0.015 0.000 1.060 248 T CB 1.234 70.122 68.868 0.034 0.000 0.967 248 T HN 0.471 nan 8.240 nan 0.000 0.476 249 V N 7.623 127.455 119.914 -0.137 0.000 2.435 249 V HA 0.814 4.931 4.120 -0.005 0.000 0.290 249 V C -0.516 175.530 176.094 -0.081 0.000 1.030 249 V CA -0.749 61.498 62.300 -0.089 0.000 0.881 249 V CB 0.827 32.622 31.823 -0.046 0.000 0.983 249 V HN 1.101 nan 8.190 nan 0.000 0.445 250 M N 5.822 125.416 119.600 -0.010 0.000 2.716 250 M HA 0.638 5.116 4.480 -0.005 0.000 0.278 250 M C -2.037 174.285 176.300 0.037 0.000 1.281 250 M CA -0.957 54.335 55.300 -0.012 0.000 0.814 250 M CB 2.343 34.904 32.600 -0.065 0.000 1.719 250 M HN 0.447 nan 8.290 nan 0.000 0.457 251 L N 1.845 123.044 121.223 -0.041 0.000 2.307 251 L HA 0.760 5.097 4.340 -0.005 0.000 0.282 251 L C 0.007 176.914 176.870 0.062 0.000 1.051 251 L CA -0.845 53.930 54.840 -0.108 0.000 0.804 251 L CB 1.599 43.514 42.059 -0.239 0.000 1.197 251 L HN 0.902 nan 8.230 nan 0.000 0.431 252 A N 4.280 127.132 122.820 0.052 0.000 2.260 252 A HA 0.643 4.960 4.320 -0.005 0.000 0.308 252 A C -0.659 176.938 177.584 0.022 0.000 1.254 252 A CA -0.506 51.596 52.037 0.109 0.000 0.874 252 A CB 0.434 19.480 19.000 0.076 0.000 1.153 252 A HN 0.428 nan 8.150 nan 0.000 0.527 253 L N 2.520 123.730 121.223 -0.021 0.000 2.289 253 L HA 0.324 4.662 4.340 -0.005 0.000 0.285 253 L C 0.438 177.335 176.870 0.046 0.000 1.049 253 L CA -0.565 54.279 54.840 0.006 0.000 0.804 253 L CB 0.836 42.845 42.059 -0.084 0.000 1.195 253 L HN 0.736 nan 8.230 nan 0.000 0.428 254 N N 1.243 119.989 118.700 0.076 0.000 2.415 254 N HA -0.004 4.733 4.740 -0.005 0.000 0.250 254 N C 1.035 176.470 175.510 -0.125 0.000 1.127 254 N CA 0.180 53.174 53.050 -0.092 0.000 0.945 254 N CB 0.851 39.130 38.487 -0.347 0.000 1.196 254 N HN 0.720 nan 8.380 nan 0.000 0.499 255 T N 0.080 114.556 114.554 -0.130 0.000 3.113 255 T HA 0.064 4.412 4.350 -0.005 0.000 0.263 255 T C 1.140 175.772 174.700 -0.114 0.000 1.143 255 T CA 0.613 62.643 62.100 -0.117 0.000 1.090 255 T CB 0.115 68.909 68.868 -0.122 0.000 0.922 255 T HN 0.359 nan 8.240 nan 0.000 0.521 256 A N 0.147 122.881 122.820 -0.142 0.000 2.430 256 A HA 0.486 4.803 4.320 -0.005 0.000 0.243 256 A C 0.637 178.148 177.584 -0.123 0.000 1.254 256 A CA -0.489 51.471 52.037 -0.129 0.000 0.914 256 A CB 0.083 18.992 19.000 -0.153 0.000 0.998 256 A HN 0.455 nan 8.150 nan 0.000 0.515 257 K N 0.600 120.925 120.400 -0.126 0.000 2.426 257 K HA 0.647 4.964 4.320 -0.005 0.000 0.254 257 K C -0.295 176.267 176.600 -0.063 0.000 0.936 257 K CA -0.578 55.645 56.287 -0.106 0.000 0.801 257 K CB 1.624 34.032 32.500 -0.153 0.000 1.139 257 K HN 0.172 nan 8.250 nan 0.000 0.424 258 A N 4.293 127.097 122.820 -0.028 0.000 2.498 258 A HA 0.231 4.548 4.320 -0.005 0.000 0.239 258 A C -1.733 175.854 177.584 0.004 0.000 1.068 258 A CA -0.813 51.234 52.037 0.016 0.000 0.766 258 A CB -0.097 18.935 19.000 0.053 0.000 1.003 258 A HN 0.732 nan 8.150 nan 0.000 0.497 259 P HA 0.053 nan 4.420 nan 0.000 0.266 259 P C 0.747 178.012 177.300 -0.058 0.000 1.381 259 P CA 0.580 63.690 63.100 0.017 0.000 0.940 259 P CB -0.089 31.578 31.700 -0.055 0.000 1.435 260 T N -2.348 112.163 114.554 -0.072 0.000 3.160 260 T HA -0.075 4.272 4.350 -0.005 0.000 0.257 260 T C 1.386 176.047 174.700 -0.065 0.000 1.147 260 T CA 0.421 62.471 62.100 -0.082 0.000 1.064 260 T CB -1.042 67.779 68.868 -0.079 0.000 0.949 260 T HN 0.104 nan 8.240 nan 0.000 0.526 261 N N 1.490 120.164 118.700 -0.043 0.000 2.453 261 N HA -0.083 4.654 4.740 -0.005 0.000 0.183 261 N C 0.254 175.757 175.510 -0.013 0.000 1.041 261 N CA 0.391 53.420 53.050 -0.036 0.000 0.900 261 N CB -0.390 38.080 38.487 -0.028 0.000 0.961 261 N HN 0.561 nan 8.380 nan 0.000 0.443 262 E N 0.145 120.351 120.200 0.011 0.000 2.167 262 E HA 0.070 4.417 4.350 -0.005 0.000 0.284 262 E C 0.636 177.238 176.600 0.003 0.000 1.016 262 E CA -0.502 55.922 56.400 0.040 0.000 0.817 262 E CB 1.529 31.305 29.700 0.127 0.000 1.080 262 E HN 0.073 nan 8.360 nan 0.000 0.397 263 L N 4.593 125.818 121.223 0.003 0.000 2.043 263 L HA -0.251 4.086 4.340 -0.005 0.000 0.212 263 L C 1.992 178.857 176.870 -0.008 0.000 1.075 263 L CA 2.503 57.334 54.840 -0.014 0.000 0.752 263 L CB -0.396 41.659 42.059 -0.006 0.000 0.891 263 L HN 0.673 nan 8.230 nan 0.000 0.432 264 A N -1.357 121.477 122.820 0.025 0.000 1.930 264 A HA -0.098 4.219 4.320 -0.005 0.000 0.217 264 A C 2.221 179.800 177.584 -0.009 0.000 1.175 264 A CA 1.742 53.799 52.037 0.034 0.000 0.627 264 A CB -0.979 18.072 19.000 0.086 0.000 0.815 264 A HN 0.332 nan 8.150 nan 0.000 0.443 265 V N 0.169 120.050 119.914 -0.055 0.000 2.295 265 V HA -0.274 3.843 4.120 -0.005 0.000 0.246 265 V C 2.595 178.617 176.094 -0.120 0.000 1.049 265 V CA 2.209 64.410 62.300 -0.165 0.000 1.024 265 V CB -0.865 30.797 31.823 -0.268 0.000 0.648 265 V HN 0.534 nan 8.190 nan 0.000 0.447 266 R N -0.021 120.421 120.500 -0.097 0.000 2.105 266 R HA -0.198 4.140 4.340 -0.005 0.000 0.239 266 R C 2.285 178.528 176.300 -0.095 0.000 1.135 266 R CA 1.815 57.854 56.100 -0.101 0.000 0.967 266 R CB -0.336 29.901 30.300 -0.105 0.000 0.861 266 R HN 0.643 nan 8.270 nan 0.000 0.442 267 E N 0.506 120.667 120.200 -0.065 0.000 2.072 267 E HA -0.132 4.215 4.350 -0.005 0.000 0.191 267 E C 2.103 178.714 176.600 0.019 0.000 0.985 267 E CA 1.029 57.398 56.400 -0.052 0.000 0.801 267 E CB -0.102 29.603 29.700 0.009 0.000 0.750 267 E HN 0.354 nan 8.360 nan 0.000 0.452 268 A N 1.306 124.154 122.820 0.048 0.000 1.933 268 A HA -0.159 4.158 4.320 -0.005 0.000 0.218 268 A C 2.191 179.804 177.584 0.049 0.000 1.175 268 A CA 1.068 53.162 52.037 0.094 0.000 0.628 268 A CB -0.637 18.366 19.000 0.005 0.000 0.814 268 A HN 0.132 nan 8.150 nan 0.000 0.444 269 L N -0.315 120.886 121.223 -0.036 0.000 2.141 269 L HA -0.153 4.184 4.340 -0.005 0.000 0.209 269 L C 2.020 178.860 176.870 -0.050 0.000 1.094 269 L CA 0.943 55.753 54.840 -0.049 0.000 0.763 269 L CB -0.638 41.368 42.059 -0.087 0.000 0.908 269 L HN 0.422 nan 8.230 nan 0.000 0.437 270 N N -0.688 117.947 118.700 -0.107 0.000 2.520 270 N HA -0.156 4.581 4.740 -0.005 0.000 0.185 270 N C 1.261 176.631 175.510 -0.234 0.000 1.068 270 N CA 1.080 54.016 53.050 -0.190 0.000 0.911 270 N CB 0.140 38.453 38.487 -0.289 0.000 0.961 270 N HN 0.380 nan 8.380 nan 0.000 0.446 271 Y N -0.092 120.202 120.300 -0.011 0.000 2.478 271 Y HA 0.275 4.821 4.550 -0.006 0.000 0.261 271 Y C 2.032 177.966 175.900 0.056 0.000 1.127 271 Y CA -0.213 57.892 58.100 0.008 0.000 1.288 271 Y CB 0.111 38.554 38.460 -0.028 0.000 1.084 271 Y HN -0.021 nan 8.280 nan 0.000 0.530 272 A N -0.406 122.529 122.820 0.192 0.000 1.975 272 A HA 0.114 4.431 4.320 -0.005 0.000 0.215 272 A C 0.804 178.541 177.584 0.255 0.000 1.170 272 A CA 0.432 52.580 52.037 0.185 0.000 0.656 272 A CB -0.570 18.478 19.000 0.081 0.000 0.821 272 A HN -0.009 nan 8.150 nan 0.000 0.449 273 V N 2.038 122.040 119.914 0.147 0.000 2.498 273 V HA 0.128 4.245 4.120 -0.005 0.000 0.279 273 V C 0.129 176.185 176.094 -0.063 0.000 1.048 273 V CA -0.693 61.621 62.300 0.023 0.000 0.967 273 V CB 0.961 32.764 31.823 -0.033 0.000 0.988 273 V HN 0.480 nan 8.190 nan 0.000 0.473 274 N N 4.335 122.784 118.700 -0.420 0.000 2.663 274 N HA 0.147 4.884 4.740 -0.005 0.000 0.250 274 N C 0.952 176.268 175.510 -0.324 0.000 1.129 274 N CA -0.001 52.609 53.050 -0.734 0.000 0.995 274 N CB 0.543 38.365 38.487 -1.107 0.000 1.324 274 N HN 0.605 nan 8.380 nan 0.000 0.512 275 K N 2.011 122.303 120.400 -0.180 0.000 2.057 275 K HA -0.132 4.185 4.320 -0.005 0.000 0.206 275 K C 1.642 178.167 176.600 -0.125 0.000 1.050 275 K CA 0.981 57.191 56.287 -0.128 0.000 0.935 275 K CB 0.219 32.663 32.500 -0.094 0.000 0.715 275 K HN 0.385 nan 8.250 nan 0.000 0.439 276 K N 0.925 121.258 120.400 -0.112 0.000 2.032 276 K HA -0.192 4.125 4.320 -0.005 0.000 0.209 276 K C 2.371 178.904 176.600 -0.111 0.000 1.048 276 K CA 1.846 58.080 56.287 -0.090 0.000 0.927 276 K CB -0.187 32.275 32.500 -0.063 0.000 0.712 276 K HN 0.023 nan 8.250 nan 0.000 0.441 277 S N 0.792 116.401 115.700 -0.151 0.000 2.368 277 S HA -0.140 4.327 4.470 -0.005 0.000 0.225 277 S C 1.960 176.471 174.600 -0.149 0.000 1.030 277 S CA 1.216 59.325 58.200 -0.151 0.000 0.999 277 S CB -0.323 62.763 63.200 -0.189 0.000 0.844 277 S HN 0.459 nan 8.310 nan 0.000 0.459 278 L N 0.695 121.825 121.223 -0.156 0.000 2.042 278 L HA -0.061 4.276 4.340 -0.005 0.000 0.210 278 L C 2.198 178.985 176.870 -0.139 0.000 1.076 278 L CA 1.719 56.474 54.840 -0.142 0.000 0.749 278 L CB -0.350 41.635 42.059 -0.124 0.000 0.893 278 L HN 0.402 nan 8.230 nan 0.000 0.432 279 I N -0.025 120.472 120.570 -0.122 0.000 2.179 279 I HA -0.294 3.873 4.170 -0.005 0.000 0.242 279 I C 2.042 178.087 176.117 -0.120 0.000 1.088 279 I CA 1.336 62.572 61.300 -0.108 0.000 1.357 279 I CB -0.493 37.457 38.000 -0.083 0.000 1.051 279 I HN 0.304 nan 8.210 nan 0.000 0.409 280 D N 0.633 120.963 120.400 -0.116 0.000 2.144 280 D HA -0.149 4.488 4.640 -0.005 0.000 0.199 280 D C 1.881 178.062 176.300 -0.199 0.000 0.984 280 D CA 1.186 55.114 54.000 -0.120 0.000 0.834 280 D CB -0.288 40.456 40.800 -0.093 0.000 0.955 280 D HN 0.344 nan 8.370 nan 0.000 0.465 281 N N -0.543 118.028 118.700 -0.216 0.000 2.432 281 N HA 0.082 4.819 4.740 -0.005 0.000 0.174 281 N C 1.407 176.695 175.510 -0.370 0.000 1.037 281 N CA 0.592 53.484 53.050 -0.264 0.000 0.892 281 N CB 0.613 38.990 38.487 -0.183 0.000 1.049 281 N HN 0.065 nan 8.380 nan 0.000 0.442 282 A N 0.271 122.904 122.820 -0.312 0.000 2.035 282 A HA 0.275 4.592 4.320 -0.005 0.000 0.208 282 A C 1.588 178.983 177.584 -0.315 0.000 1.206 282 A CA 0.224 52.085 52.037 -0.293 0.000 0.773 282 A CB 0.072 18.962 19.000 -0.183 0.000 0.878 282 A HN 0.109 nan 8.150 nan 0.000 0.469 283 L N -1.824 119.250 121.223 -0.248 0.000 2.857 283 L HA 0.242 4.579 4.340 -0.005 0.000 0.249 283 L C -0.316 176.587 176.870 0.056 0.000 1.172 283 L CA -0.314 54.487 54.840 -0.065 0.000 0.980 283 L CB -0.210 41.812 42.059 -0.063 0.000 1.299 283 L HN 0.436 nan 8.230 nan 0.000 0.535 284 Y N 0.032 120.307 120.300 -0.043 0.000 3.978 284 Y HA -0.293 4.254 4.550 -0.005 0.000 0.219 284 Y C 1.619 177.515 175.900 -0.007 0.000 1.153 284 Y CA 0.726 58.815 58.100 -0.019 0.000 1.718 284 Y CB -2.288 36.171 38.460 -0.003 0.000 1.541 284 Y HN 0.442 nan 8.280 nan 0.000 0.640 285 G N -1.141 107.679 108.800 0.033 0.000 2.155 285 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.257 285 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.257 285 G C 0.746 175.671 174.900 0.042 0.000 0.983 285 G CA 0.995 46.110 45.100 0.024 0.000 0.676 285 G HN 1.144 nan 8.290 nan 0.000 0.528 286 T N -2.795 111.792 114.554 0.054 0.000 3.129 286 T HA 0.492 4.839 4.350 -0.005 0.000 0.251 286 T C 0.729 175.425 174.700 -0.006 0.000 1.117 286 T CA 0.994 63.121 62.100 0.044 0.000 1.034 286 T CB 0.422 69.316 68.868 0.043 0.000 0.968 286 T HN 0.622 nan 8.240 nan 0.000 0.526 287 Q N 0.080 119.871 119.800 -0.015 0.000 2.587 287 Q HA 0.497 4.834 4.340 -0.005 0.000 0.293 287 Q C -1.119 174.876 176.000 -0.009 0.000 1.083 287 Q CA -1.017 54.772 55.803 -0.023 0.000 0.792 287 Q CB 1.997 30.703 28.738 -0.053 0.000 1.484 287 Q HN 0.309 nan 8.270 nan 0.000 0.446 288 Q N 0.309 120.118 119.800 0.015 0.000 2.306 288 Q HA 0.453 4.790 4.340 -0.005 0.000 0.265 288 Q C -0.872 175.109 176.000 -0.031 0.000 1.022 288 Q CA -0.722 55.102 55.803 0.035 0.000 0.853 288 Q CB 2.394 31.209 28.738 0.130 0.000 1.327 288 Q HN 0.315 nan 8.270 nan 0.000 0.449 289 V N 1.700 121.591 119.914 -0.039 0.000 2.599 289 V HA 0.159 4.276 4.120 -0.005 0.000 0.300 289 V C -0.078 175.889 176.094 -0.211 0.000 1.034 289 V CA 0.202 62.438 62.300 -0.107 0.000 1.115 289 V CB 0.552 32.345 31.823 -0.050 0.000 0.934 289 V HN 0.795 nan 8.190 nan 0.000 0.485 290 A N 3.809 126.371 122.820 -0.431 0.000 2.304 290 A HA 0.592 4.910 4.320 -0.005 0.000 0.323 290 A C 0.368 177.795 177.584 -0.263 0.000 1.195 290 A CA -0.580 51.018 52.037 -0.731 0.000 0.826 290 A CB 0.675 18.843 19.000 -1.387 0.000 1.184 290 A HN 0.816 nan 8.150 nan 0.000 0.496 291 D N 0.732 121.099 120.400 -0.056 0.000 2.388 291 D HA 0.087 4.725 4.640 -0.005 0.000 0.208 291 D C 0.568 176.932 176.300 0.106 0.000 1.035 291 D CA 1.585 55.604 54.000 0.031 0.000 0.875 291 D CB 0.687 41.531 40.800 0.074 0.000 0.984 291 D HN 0.696 nan 8.370 nan 0.000 0.508 292 T N -1.872 112.755 114.554 0.120 0.000 2.906 292 T HA 0.291 4.638 4.350 -0.005 0.000 0.295 292 T C 0.924 175.674 174.700 0.083 0.000 1.075 292 T CA -0.771 61.418 62.100 0.148 0.000 1.005 292 T CB 2.211 71.126 68.868 0.078 0.000 1.136 292 T HN -0.202 nan 8.240 nan 0.000 0.498 293 L N 0.445 121.665 121.223 -0.005 0.000 2.021 293 L HA 0.206 4.543 4.340 -0.005 0.000 0.215 293 L C -0.020 176.555 176.870 -0.492 0.000 1.074 293 L CA 1.765 56.402 54.840 -0.339 0.000 0.760 293 L CB -0.752 41.045 42.059 -0.436 0.000 0.889 293 L HN 0.727 nan 8.230 nan 0.000 0.433 294 F N -0.793 119.153 119.950 -0.006 0.000 2.508 294 F HA 0.610 5.134 4.527 -0.005 0.000 0.325 294 F C 0.701 176.466 175.800 -0.059 0.000 1.090 294 F CA -0.855 57.109 58.000 -0.060 0.000 0.945 294 F CB 0.891 39.827 39.000 -0.108 0.000 1.156 294 F HN -0.035 nan 8.300 nan 0.000 0.463 295 A N 4.140 126.898 122.820 -0.104 0.000 2.483 295 A HA 0.222 4.539 4.320 -0.005 0.000 0.238 295 A C -1.604 175.888 177.584 -0.153 0.000 1.070 295 A CA -1.013 50.768 52.037 -0.426 0.000 0.770 295 A CB -0.248 18.168 19.000 -0.972 0.000 1.008 295 A HN 0.583 nan 8.150 nan 0.000 0.497 296 P HA -0.112 nan 4.420 nan 0.000 0.228 296 P C 1.127 178.369 177.300 -0.097 0.000 1.151 296 P CA 1.586 64.645 63.100 -0.069 0.000 0.770 296 P CB -0.082 31.592 31.700 -0.043 0.000 0.786 297 S N -1.713 113.907 115.700 -0.134 0.000 2.562 297 S HA 0.044 4.511 4.470 -0.005 0.000 0.221 297 S C 0.912 175.431 174.600 -0.136 0.000 0.975 297 S CA -0.191 57.934 58.200 -0.125 0.000 0.918 297 S CB -1.066 62.059 63.200 -0.124 0.000 0.772 297 S HN -0.116 nan 8.310 nan 0.000 0.531 298 V N 3.876 123.698 119.914 -0.153 0.000 2.637 298 V HA 0.241 4.358 4.120 -0.005 0.000 0.296 298 V C -2.206 173.755 176.094 -0.220 0.000 1.046 298 V CA -1.806 60.379 62.300 -0.191 0.000 1.066 298 V CB 0.340 32.010 31.823 -0.255 0.000 0.968 298 V HN 0.214 nan 8.190 nan 0.000 0.483 299 P HA -0.009 nan 4.420 nan 0.000 0.260 299 P C -0.451 176.668 177.300 -0.301 0.000 1.172 299 P CA 0.653 63.562 63.100 -0.318 0.000 0.760 299 P CB -0.130 31.445 31.700 -0.208 0.000 0.773 300 Y N 1.030 121.229 120.300 -0.168 0.000 4.798 300 Y HA -0.284 4.264 4.550 -0.004 0.000 0.237 300 Y C 1.367 177.193 175.900 -0.122 0.000 1.017 300 Y CA 0.976 58.991 58.100 -0.142 0.000 2.010 300 Y CB -2.543 35.773 38.460 -0.241 0.000 1.582 300 Y HN 0.482 nan 8.280 nan 0.000 0.621 301 A N -0.850 121.942 122.820 -0.048 0.000 2.431 301 A HA 0.286 4.603 4.320 -0.005 0.000 0.239 301 A C 0.809 178.393 177.584 0.001 0.000 1.230 301 A CA 0.227 52.260 52.037 -0.007 0.000 0.928 301 A CB 0.070 19.042 19.000 -0.047 0.000 1.006 301 A HN 0.264 nan 8.150 nan 0.000 0.520 302 N N 1.154 119.839 118.700 -0.025 0.000 2.549 302 N HA 0.284 5.022 4.740 -0.005 0.000 0.267 302 N C 0.281 175.795 175.510 0.006 0.000 1.182 302 N CA 0.169 53.207 53.050 -0.020 0.000 1.019 302 N CB -0.237 38.227 38.487 -0.038 0.000 1.380 302 N HN 0.373 nan 8.380 nan 0.000 0.505 303 L N 0.936 122.165 121.223 0.010 0.000 2.858 303 L HA 0.355 4.692 4.340 -0.005 0.000 0.251 303 L C 1.280 178.153 176.870 0.005 0.000 1.149 303 L CA -0.029 54.824 54.840 0.022 0.000 0.955 303 L CB 0.138 42.218 42.059 0.036 0.000 1.289 303 L HN 0.603 nan 8.230 nan 0.000 0.542 304 G N 1.599 110.393 108.800 -0.009 0.000 2.198 304 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.260 304 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.260 304 G C 0.223 175.105 174.900 -0.031 0.000 1.025 304 G CA -0.032 45.062 45.100 -0.010 0.000 0.769 304 G HN 0.220 nan 8.290 nan 0.000 0.507 305 L N -0.463 120.705 121.223 -0.091 0.000 2.483 305 L HA 0.221 4.558 4.340 -0.005 0.000 0.275 305 L C 1.312 178.114 176.870 -0.113 0.000 1.220 305 L CA 0.040 54.769 54.840 -0.185 0.000 0.833 305 L CB 0.520 42.249 42.059 -0.550 0.000 1.102 305 L HN 0.153 nan 8.230 nan 0.000 0.490 306 K N 3.336 123.742 120.400 0.010 0.000 2.312 306 K HA 0.268 4.585 4.320 -0.005 0.000 0.287 306 K C -2.305 174.407 176.600 0.186 0.000 1.062 306 K CA -1.582 54.767 56.287 0.104 0.000 0.934 306 K CB 0.813 33.392 32.500 0.132 0.000 1.027 306 K HN 0.212 nan 8.250 nan 0.000 0.478 307 P HA 0.077 nan 4.420 nan 0.000 0.275 307 P C -1.201 176.135 177.300 0.060 0.000 1.227 307 P CA -0.303 62.864 63.100 0.111 0.000 0.781 307 P CB 1.007 32.753 31.700 0.077 0.000 0.906 308 S N 2.758 118.418 115.700 -0.066 0.000 2.410 308 S HA 0.205 4.672 4.470 -0.005 0.000 0.304 308 S C 0.186 174.743 174.600 -0.072 0.000 1.095 308 S CA -0.656 57.376 58.200 -0.280 0.000 1.089 308 S CB 0.108 62.774 63.200 -0.890 0.000 0.968 308 S HN 0.315 nan 8.310 nan 0.000 0.480 309 Q N 1.302 121.189 119.800 0.144 0.000 2.414 309 Q HA 0.163 4.501 4.340 -0.005 0.000 0.206 309 Q C -0.221 175.941 176.000 0.271 0.000 1.058 309 Q CA -0.427 55.481 55.803 0.176 0.000 1.025 309 Q CB 0.270 29.106 28.738 0.163 0.000 1.196 309 Q HN 0.695 nan 8.270 nan 0.000 0.586 310 Y N 1.683 122.040 120.300 0.096 0.000 2.650 310 Y HA 0.017 4.565 4.550 -0.005 0.000 0.342 310 Y C -0.661 175.298 175.900 0.098 0.000 1.110 310 Y CA 0.174 58.328 58.100 0.089 0.000 1.438 310 Y CB 0.159 38.640 38.460 0.036 0.000 1.181 310 Y HN 0.361 nan 8.280 nan 0.000 0.526 311 D N 8.702 128.981 120.400 -0.201 0.000 2.527 311 D HA 0.209 4.846 4.640 -0.005 0.000 0.242 311 D C -2.450 173.665 176.300 -0.309 0.000 1.285 311 D CA -1.463 52.353 54.000 -0.306 0.000 0.886 311 D CB 1.606 42.291 40.800 -0.191 0.000 1.402 311 D HN 0.263 nan 8.370 nan 0.000 0.528 312 P HA -0.144 nan 4.420 nan 0.000 0.215 312 P C 1.273 178.471 177.300 -0.170 0.000 1.153 312 P CA 1.322 64.295 63.100 -0.212 0.000 0.853 312 P CB 0.586 32.167 31.700 -0.199 0.000 0.788 313 Q N 0.229 119.913 119.800 -0.194 0.000 2.045 313 Q HA -0.205 4.132 4.340 -0.005 0.000 0.206 313 Q C 2.065 177.945 176.000 -0.200 0.000 0.991 313 Q CA 1.834 57.539 55.803 -0.163 0.000 0.851 313 Q CB -0.786 27.862 28.738 -0.150 0.000 0.911 313 Q HN 0.264 nan 8.270 nan 0.000 0.418 314 K N 0.103 120.312 120.400 -0.319 0.000 2.097 314 K HA -0.105 4.212 4.320 -0.005 0.000 0.206 314 K C 2.141 178.532 176.600 -0.348 0.000 1.049 314 K CA 1.088 57.107 56.287 -0.448 0.000 0.933 314 K CB -0.246 31.713 32.500 -0.901 0.000 0.717 314 K HN 0.244 nan 8.250 nan 0.000 0.442 315 A N 1.870 124.543 122.820 -0.246 0.000 1.873 315 A HA -0.195 4.122 4.320 -0.005 0.000 0.215 315 A C 1.897 179.457 177.584 -0.041 0.000 1.186 315 A CA 1.511 53.519 52.037 -0.048 0.000 0.616 315 A CB -0.292 18.728 19.000 0.034 0.000 0.823 315 A HN 0.176 nan 8.150 nan 0.000 0.442 316 K N -0.252 120.114 120.400 -0.058 0.000 2.063 316 K HA -0.109 4.209 4.320 -0.005 0.000 0.208 316 K C 2.296 178.886 176.600 -0.017 0.000 1.048 316 K CA 1.211 57.481 56.287 -0.029 0.000 0.928 316 K CB -0.347 32.131 32.500 -0.036 0.000 0.713 316 K HN 0.452 nan 8.250 nan 0.000 0.442 317 A N 1.385 124.178 122.820 -0.045 0.000 1.902 317 A HA -0.143 4.174 4.320 -0.005 0.000 0.217 317 A C 2.136 179.719 177.584 -0.003 0.000 1.181 317 A CA 1.236 53.254 52.037 -0.031 0.000 0.623 317 A CB -0.662 18.302 19.000 -0.060 0.000 0.818 317 A HN 0.169 nan 8.150 nan 0.000 0.443 318 L N -1.014 120.205 121.223 -0.006 0.000 2.042 318 L HA -0.205 4.132 4.340 -0.005 0.000 0.210 318 L C 2.501 179.412 176.870 0.068 0.000 1.076 318 L CA 0.842 55.701 54.840 0.032 0.000 0.749 318 L CB -0.422 41.666 42.059 0.047 0.000 0.893 318 L HN 0.305 nan 8.230 nan 0.000 0.432 319 L N -0.645 120.617 121.223 0.065 0.000 2.027 319 L HA -0.165 4.173 4.340 -0.005 0.000 0.206 319 L C 2.660 179.647 176.870 0.195 0.000 1.074 319 L CA 1.593 56.510 54.840 0.130 0.000 0.745 319 L CB -1.176 40.918 42.059 0.059 0.000 0.898 319 L HN 0.222 nan 8.230 nan 0.000 0.433 320 E N -0.009 120.257 120.200 0.111 0.000 2.048 320 E HA -0.314 4.033 4.350 -0.005 0.000 0.202 320 E C 2.196 178.839 176.600 0.071 0.000 1.021 320 E CA 1.476 57.925 56.400 0.082 0.000 0.825 320 E CB -0.256 29.468 29.700 0.039 0.000 0.756 320 E HN 0.373 nan 8.360 nan 0.000 0.454 321 K N 0.207 120.642 120.400 0.058 0.000 2.218 321 K HA -0.127 4.190 4.320 -0.005 0.000 0.205 321 K C 1.672 178.310 176.600 0.063 0.000 1.046 321 K CA 1.324 57.639 56.287 0.046 0.000 0.933 321 K CB -0.050 32.473 32.500 0.038 0.000 0.728 321 K HN 0.090 nan 8.250 nan 0.000 0.454 322 A N -0.542 122.352 122.820 0.123 0.000 2.275 322 A HA 0.259 4.577 4.320 -0.005 0.000 0.212 322 A C 1.171 178.790 177.584 0.060 0.000 1.201 322 A CA 0.638 52.767 52.037 0.153 0.000 0.843 322 A CB -0.008 19.174 19.000 0.303 0.000 0.873 322 A HN 0.498 nan 8.150 nan 0.000 0.492 323 G N -2.711 106.096 108.800 0.011 0.000 2.144 323 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.218 323 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.218 323 G C -0.323 174.420 174.900 -0.261 0.000 0.988 323 G CA -0.140 44.870 45.100 -0.151 0.000 0.659 323 G HN 0.409 nan 8.290 nan 0.000 0.522 324 W N 2.114 123.408 121.300 -0.010 0.000 2.295 324 W HA 0.589 5.247 4.660 -0.004 0.000 0.333 324 W C 0.805 177.319 176.519 -0.010 0.000 0.990 324 W CA 0.055 57.394 57.345 -0.009 0.000 1.453 324 W CB 0.982 30.437 29.460 -0.008 0.000 1.263 324 W HN 0.359 nan 8.180 nan 0.000 0.380 325 T N -0.093 114.543 114.554 0.137 0.000 2.932 325 T HA 0.679 5.026 4.350 -0.005 0.000 0.289 325 T C -0.543 174.205 174.700 0.079 0.000 1.039 325 T CA -0.999 61.149 62.100 0.080 0.000 1.024 325 T CB 1.425 70.307 68.868 0.023 0.000 1.090 325 T HN 0.144 nan 8.240 nan 0.000 0.496 326 L N 2.403 123.659 121.223 0.056 0.000 2.281 326 L HA 0.398 4.735 4.340 -0.005 0.000 0.285 326 L C -2.113 174.775 176.870 0.030 0.000 1.074 326 L CA -2.054 52.814 54.840 0.046 0.000 0.817 326 L CB 0.742 42.821 42.059 0.033 0.000 1.168 326 L HN 0.522 nan 8.230 nan 0.000 0.434 327 P HA 0.164 nan 4.420 nan 0.000 0.276 327 P C -0.490 176.818 177.300 0.014 0.000 1.230 327 P CA -0.433 62.677 63.100 0.017 0.000 0.776 327 P CB 0.894 32.606 31.700 0.019 0.000 0.888 328 A N 3.101 125.927 122.820 0.009 0.000 2.540 328 A HA 0.407 4.724 4.320 -0.005 0.000 0.239 328 A C 0.983 178.572 177.584 0.008 0.000 1.061 328 A CA 0.458 52.500 52.037 0.007 0.000 0.758 328 A CB -0.460 18.542 19.000 0.004 0.000 0.991 328 A HN 0.638 nan 8.150 nan 0.000 0.502 329 G N 2.731 111.536 108.800 0.008 0.000 2.571 329 G HA2 0.476 4.433 3.960 -0.005 0.000 0.327 329 G HA3 0.476 4.433 3.960 -0.005 0.000 0.327 329 G C -0.059 174.848 174.900 0.011 0.000 1.008 329 G CA -0.436 44.670 45.100 0.009 0.000 1.136 329 G HN 0.659 nan 8.290 nan 0.000 0.444 330 K N 1.348 121.757 120.400 0.015 0.000 2.295 330 K HA 0.293 4.611 4.320 -0.005 0.000 0.239 330 K C -0.238 176.375 176.600 0.021 0.000 0.991 330 K CA -0.895 55.403 56.287 0.018 0.000 0.845 330 K CB 2.279 34.792 32.500 0.022 0.000 1.197 330 K HN 0.221 nan 8.250 nan 0.000 0.441 331 D N 0.595 121.008 120.400 0.021 0.000 2.301 331 D HA 0.116 4.753 4.640 -0.005 0.000 0.206 331 D C 0.281 176.597 176.300 0.026 0.000 0.979 331 D CA 0.587 54.599 54.000 0.020 0.000 0.874 331 D CB 0.423 41.232 40.800 0.015 0.000 0.968 331 D HN 0.338 nan 8.370 nan 0.000 0.510 332 I N 1.890 122.480 120.570 0.033 0.000 2.342 332 I HA 0.146 4.313 4.170 -0.005 0.000 0.291 332 I C 0.660 176.824 176.117 0.078 0.000 1.010 332 I CA -0.463 60.864 61.300 0.045 0.000 1.308 332 I CB 1.154 39.178 38.000 0.040 0.000 1.400 332 I HN -0.357 nan 8.210 nan 0.000 0.488 333 R N 4.829 125.393 120.500 0.108 0.000 2.784 333 R HA 0.293 4.630 4.340 -0.005 0.000 0.266 333 R C -0.451 176.013 176.300 0.272 0.000 1.044 333 R CA -0.003 56.211 56.100 0.190 0.000 1.151 333 R CB 0.457 30.910 30.300 0.255 0.000 1.037 333 R HN 0.574 nan 8.270 nan 0.000 0.478 334 E N 0.451 120.789 120.200 0.230 0.000 2.317 334 E HA 0.250 4.597 4.350 -0.005 0.000 0.270 334 E C -1.285 175.272 176.600 -0.072 0.000 0.885 334 E CA -0.902 55.589 56.400 0.152 0.000 0.760 334 E CB 2.449 32.179 29.700 0.051 0.000 1.227 334 E HN 0.306 nan 8.360 nan 0.000 0.434 335 K N 2.120 122.270 120.400 -0.418 0.000 2.463 335 K HA 0.304 4.621 4.320 -0.005 0.000 0.255 335 K C -0.962 175.376 176.600 -0.436 0.000 0.942 335 K CA -0.362 55.481 56.287 -0.739 0.000 0.814 335 K CB 0.603 32.001 32.500 -1.837 0.000 1.122 335 K HN 0.655 nan 8.250 nan 0.000 0.425 336 N N 3.291 121.818 118.700 -0.288 0.000 2.716 336 N HA -0.259 4.478 4.740 -0.005 0.000 0.250 336 N C 0.516 175.954 175.510 -0.121 0.000 1.033 336 N CA 0.799 53.744 53.050 -0.174 0.000 0.727 336 N CB -0.964 37.425 38.487 -0.163 0.000 0.950 336 N HN 1.079 nan 8.380 nan 0.000 0.541 337 G N -1.196 107.544 108.800 -0.101 0.000 2.184 337 G HA2 -0.381 3.576 3.960 -0.005 0.000 0.264 337 G HA3 -0.381 3.576 3.960 -0.005 0.000 0.264 337 G C -0.138 174.746 174.900 -0.028 0.000 0.975 337 G CA 0.585 45.654 45.100 -0.051 0.000 0.642 337 G HN 0.548 nan 8.290 nan 0.000 0.536 338 Q N 0.804 120.576 119.800 -0.047 0.000 2.314 338 Q HA 0.426 4.764 4.340 -0.005 0.000 0.259 338 Q C -2.515 173.566 176.000 0.135 0.000 0.951 338 Q CA -1.984 53.833 55.803 0.023 0.000 0.909 338 Q CB 1.886 30.628 28.738 0.007 0.000 1.236 338 Q HN 0.198 nan 8.270 nan 0.000 0.444 339 P HA -0.027 nan 4.420 nan 0.000 0.272 339 P C -0.832 176.647 177.300 0.299 0.000 1.223 339 P CA -0.514 62.709 63.100 0.204 0.000 0.784 339 P CB 0.518 32.283 31.700 0.108 0.000 0.923 340 L N 3.726 125.092 121.223 0.239 0.000 2.356 340 L HA 0.212 4.550 4.340 -0.005 0.000 0.282 340 L C 0.008 176.838 176.870 -0.067 0.000 1.132 340 L CA 0.474 55.288 54.840 -0.043 0.000 0.923 340 L CB -1.061 40.833 42.059 -0.275 0.000 1.278 340 L HN 0.212 nan 8.230 nan 0.000 0.436 341 R N 5.607 126.089 120.500 -0.030 0.000 2.534 341 R HA 0.706 5.043 4.340 -0.005 0.000 0.301 341 R C -1.195 175.083 176.300 -0.038 0.000 0.961 341 R CA -0.716 55.373 56.100 -0.019 0.000 0.871 341 R CB 1.978 32.289 30.300 0.019 0.000 1.170 341 R HN 0.498 nan 8.270 nan 0.000 0.446 342 I N 1.219 121.766 120.570 -0.039 0.000 2.607 342 I HA 0.230 4.397 4.170 -0.005 0.000 0.290 342 I C -0.460 175.651 176.117 -0.011 0.000 1.129 342 I CA -0.649 60.626 61.300 -0.041 0.000 1.042 342 I CB 2.601 40.556 38.000 -0.075 0.000 1.242 342 I HN 0.503 nan 8.210 nan 0.000 0.421 343 E N 5.444 125.648 120.200 0.007 0.000 2.197 343 E HA 0.461 4.809 4.350 -0.005 0.000 0.281 343 E C -1.605 175.025 176.600 0.049 0.000 0.995 343 E CA -0.833 55.588 56.400 0.034 0.000 0.808 343 E CB 1.833 31.557 29.700 0.040 0.000 1.093 343 E HN 0.389 nan 8.360 nan 0.000 0.394 344 L N 3.729 124.995 121.223 0.072 0.000 2.316 344 L HA 0.390 4.727 4.340 -0.005 0.000 0.280 344 L C -1.125 175.870 176.870 0.208 0.000 1.006 344 L CA -0.218 54.672 54.840 0.083 0.000 0.836 344 L CB 1.431 43.513 42.059 0.038 0.000 1.221 344 L HN 0.336 nan 8.230 nan 0.000 0.418 345 S N 5.467 121.270 115.700 0.171 0.000 2.554 345 S HA 0.859 5.327 4.470 -0.005 0.000 0.278 345 S C -0.727 174.065 174.600 0.320 0.000 1.242 345 S CA -0.243 58.053 58.200 0.160 0.000 1.051 345 S CB 0.747 64.008 63.200 0.102 0.000 0.986 345 S HN 0.562 nan 8.310 nan 0.000 0.502 346 F N -0.252 119.775 119.950 0.129 0.000 2.770 346 F HA 0.560 5.084 4.527 -0.005 0.000 0.313 346 F C -1.221 174.641 175.800 0.103 0.000 1.154 346 F CA -1.646 56.471 58.000 0.195 0.000 0.923 346 F CB 0.533 39.734 39.000 0.334 0.000 1.301 346 F HN 0.451 nan 8.300 nan 0.000 0.449 347 I N 2.655 123.354 120.570 0.214 0.000 2.436 347 I HA 0.481 4.648 4.170 -0.005 0.000 0.289 347 I C 1.190 177.332 176.117 0.041 0.000 1.083 347 I CA 0.459 61.782 61.300 0.039 0.000 1.372 347 I CB 1.004 39.039 38.000 0.058 0.000 1.408 347 I HN 0.888 nan 8.210 nan 0.000 0.516 348 G N 4.148 112.844 108.800 -0.174 0.000 2.448 348 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.219 348 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.219 348 G C 1.148 176.072 174.900 0.040 0.000 1.127 348 G CA 1.012 46.051 45.100 -0.102 0.000 0.766 348 G HN 0.767 nan 8.290 nan 0.000 0.552 349 T N -2.044 112.514 114.554 0.007 0.000 3.129 349 T HA 0.124 4.471 4.350 -0.005 0.000 0.251 349 T C 0.407 175.111 174.700 0.007 0.000 1.117 349 T CA 0.170 62.271 62.100 0.002 0.000 1.034 349 T CB 0.351 69.203 68.868 -0.026 0.000 0.968 349 T HN 0.111 nan 8.240 nan 0.000 0.526 350 D N 1.162 121.588 120.400 0.043 0.000 2.428 350 D HA 0.558 5.195 4.640 -0.005 0.000 0.221 350 D C 1.243 177.547 176.300 0.007 0.000 1.123 350 D CA -0.416 53.587 54.000 0.004 0.000 0.869 350 D CB 1.128 41.927 40.800 -0.002 0.000 1.032 350 D HN 0.130 nan 8.370 nan 0.000 0.506 351 A N 3.830 126.638 122.820 -0.020 0.000 1.940 351 A HA -0.175 4.142 4.320 -0.005 0.000 0.219 351 A C 2.134 179.682 177.584 -0.061 0.000 1.176 351 A CA 1.679 53.704 52.037 -0.020 0.000 0.631 351 A CB -0.594 18.395 19.000 -0.019 0.000 0.814 351 A HN 0.708 nan 8.150 nan 0.000 0.446 352 L N -2.881 118.284 121.223 -0.097 0.000 2.109 352 L HA 0.040 4.378 4.340 -0.005 0.000 0.207 352 L C 2.218 178.922 176.870 -0.277 0.000 1.086 352 L CA 2.079 56.828 54.840 -0.152 0.000 0.760 352 L CB -0.956 41.019 42.059 -0.141 0.000 0.910 352 L HN 0.064 nan 8.230 nan 0.000 0.437 353 S N 0.176 115.677 115.700 -0.330 0.000 2.370 353 S HA -0.209 4.258 4.470 -0.005 0.000 0.226 353 S C 2.022 176.260 174.600 -0.604 0.000 1.033 353 S CA 1.830 59.698 58.200 -0.553 0.000 1.011 353 S CB -0.336 62.710 63.200 -0.257 0.000 0.852 353 S HN 0.476 nan 8.310 nan 0.000 0.457 354 K N 1.043 121.224 120.400 -0.365 0.000 2.026 354 K HA -0.115 4.202 4.320 -0.005 0.000 0.208 354 K C 2.429 178.863 176.600 -0.277 0.000 1.048 354 K CA 1.633 57.700 56.287 -0.367 0.000 0.929 354 K CB -0.262 32.278 32.500 0.066 0.000 0.713 354 K HN 0.493 nan 8.250 nan 0.000 0.439 355 S N 0.777 116.367 115.700 -0.183 0.000 2.355 355 S HA -0.167 4.300 4.470 -0.005 0.000 0.222 355 S C 2.123 176.629 174.600 -0.156 0.000 1.031 355 S CA 1.218 59.333 58.200 -0.142 0.000 0.993 355 S CB -0.386 62.745 63.200 -0.115 0.000 0.859 355 S HN 0.256 nan 8.310 nan 0.000 0.453 356 M N 1.847 121.339 119.600 -0.181 0.000 2.086 356 M HA -0.047 4.430 4.480 -0.005 0.000 0.261 356 M C 2.800 179.075 176.300 -0.042 0.000 1.067 356 M CA 1.600 56.840 55.300 -0.101 0.000 1.116 356 M CB -0.889 31.657 32.600 -0.091 0.000 1.348 356 M HN 0.540 nan 8.290 nan 0.000 0.407 357 A N 0.358 123.102 122.820 -0.125 0.000 1.917 357 A HA -0.234 4.083 4.320 -0.005 0.000 0.219 357 A C 1.896 179.404 177.584 -0.128 0.000 1.182 357 A CA 2.146 54.077 52.037 -0.176 0.000 0.633 357 A CB -0.792 17.850 19.000 -0.596 0.000 0.819 357 A HN 0.564 nan 8.150 nan 0.000 0.448 358 E N -0.561 119.560 120.200 -0.132 0.000 2.072 358 E HA -0.108 4.239 4.350 -0.005 0.000 0.191 358 E C 1.893 178.456 176.600 -0.062 0.000 0.985 358 E CA 1.170 57.525 56.400 -0.074 0.000 0.801 358 E CB -0.241 29.420 29.700 -0.064 0.000 0.750 358 E HN 0.707 nan 8.360 nan 0.000 0.452 359 I N 0.800 121.325 120.570 -0.074 0.000 2.315 359 I HA -0.260 3.907 4.170 -0.005 0.000 0.248 359 I C 2.230 178.310 176.117 -0.062 0.000 1.117 359 I CA 0.917 62.174 61.300 -0.072 0.000 1.404 359 I CB -0.163 37.783 38.000 -0.090 0.000 1.071 359 I HN 0.124 nan 8.210 nan 0.000 0.419 360 I N 0.478 121.013 120.570 -0.058 0.000 2.179 360 I HA -0.333 3.835 4.170 -0.005 0.000 0.242 360 I C 2.803 178.891 176.117 -0.048 0.000 1.088 360 I CA 1.397 62.663 61.300 -0.057 0.000 1.357 360 I CB -0.434 37.525 38.000 -0.070 0.000 1.051 360 I HN 0.201 nan 8.210 nan 0.000 0.409 361 R N 1.271 121.744 120.500 -0.044 0.000 2.091 361 R HA -0.221 4.116 4.340 -0.005 0.000 0.238 361 R C 2.276 178.563 176.300 -0.021 0.000 1.136 361 R CA 1.848 57.931 56.100 -0.028 0.000 0.959 361 R CB -0.270 30.021 30.300 -0.015 0.000 0.856 361 R HN 0.380 nan 8.270 nan 0.000 0.437 362 A N 0.774 123.580 122.820 -0.024 0.000 1.897 362 A HA -0.119 4.198 4.320 -0.005 0.000 0.215 362 A C 1.647 179.228 177.584 -0.005 0.000 1.181 362 A CA 1.584 53.612 52.037 -0.015 0.000 0.620 362 A CB -0.374 18.613 19.000 -0.022 0.000 0.821 362 A HN 0.379 nan 8.150 nan 0.000 0.443 363 D N -0.363 120.032 120.400 -0.009 0.000 2.144 363 D HA -0.120 4.517 4.640 -0.005 0.000 0.199 363 D C 1.950 178.271 176.300 0.034 0.000 0.984 363 D CA 1.259 55.274 54.000 0.024 0.000 0.834 363 D CB -0.289 40.517 40.800 0.011 0.000 0.955 363 D HN 0.444 nan 8.370 nan 0.000 0.465 364 M N -0.365 119.237 119.600 0.004 0.000 2.349 364 M HA -0.030 4.447 4.480 -0.005 0.000 0.266 364 M C 2.182 178.475 176.300 -0.011 0.000 1.076 364 M CA 0.545 55.839 55.300 -0.009 0.000 1.126 364 M CB 0.078 32.657 32.600 -0.035 0.000 1.392 364 M HN -0.116 nan 8.290 nan 0.000 0.440 365 R N 0.261 120.758 120.500 -0.006 0.000 2.120 365 R HA -0.146 4.191 4.340 -0.005 0.000 0.234 365 R C 1.999 178.302 176.300 0.005 0.000 1.123 365 R CA 1.185 57.284 56.100 -0.003 0.000 0.975 365 R CB 0.080 30.380 30.300 0.000 0.000 0.866 365 R HN 0.297 nan 8.270 nan 0.000 0.446 366 Q N -0.067 119.742 119.800 0.016 0.000 2.364 366 Q HA -0.098 4.239 4.340 -0.005 0.000 0.207 366 Q C 1.246 177.254 176.000 0.013 0.000 0.970 366 Q CA 0.912 56.728 55.803 0.022 0.000 0.888 366 Q CB 0.191 28.958 28.738 0.048 0.000 0.951 366 Q HN 0.314 nan 8.270 nan 0.000 0.469 367 I N -1.118 119.456 120.570 0.007 0.000 3.956 367 I HA 0.126 4.294 4.170 -0.005 0.000 0.333 367 I C 0.978 177.087 176.117 -0.013 0.000 1.302 367 I CA 0.492 61.789 61.300 -0.006 0.000 1.122 367 I CB 0.445 38.443 38.000 -0.004 0.000 1.013 367 I HN 0.243 nan 8.210 nan 0.000 0.405 368 G N 0.698 109.493 108.800 -0.008 0.000 2.131 368 G HA2 -0.110 3.848 3.960 -0.005 0.000 0.223 368 G HA3 -0.110 3.848 3.960 -0.005 0.000 0.223 368 G C 0.416 175.302 174.900 -0.024 0.000 0.990 368 G CA -0.016 45.083 45.100 -0.001 0.000 0.671 368 G HN 0.673 nan 8.290 nan 0.000 0.521 369 A N 0.057 122.846 122.820 -0.051 0.000 2.292 369 A HA 0.643 4.960 4.320 -0.005 0.000 0.319 369 A C -0.245 177.311 177.584 -0.046 0.000 1.206 369 A CA 0.055 52.043 52.037 -0.081 0.000 0.835 369 A CB 1.022 19.948 19.000 -0.123 0.000 1.164 369 A HN 0.378 nan 8.150 nan 0.000 0.505 370 D N 2.490 122.867 120.400 -0.038 0.000 2.428 370 D HA 0.313 4.950 4.640 -0.005 0.000 0.221 370 D C -0.486 175.802 176.300 -0.020 0.000 1.123 370 D CA 0.060 54.050 54.000 -0.016 0.000 0.869 370 D CB 1.120 41.921 40.800 0.002 0.000 1.032 370 D HN 0.361 nan 8.370 nan 0.000 0.506 371 V N 3.087 122.991 119.914 -0.017 0.000 2.439 371 V HA 0.540 4.657 4.120 -0.005 0.000 0.282 371 V C -0.382 175.720 176.094 0.014 0.000 1.039 371 V CA -0.541 61.753 62.300 -0.011 0.000 0.913 371 V CB 1.483 33.290 31.823 -0.027 0.000 0.983 371 V HN 0.486 nan 8.190 nan 0.000 0.460 372 S N 7.568 123.283 115.700 0.025 0.000 2.438 372 S HA 0.562 5.030 4.470 -0.005 0.000 0.293 372 S C -0.632 174.016 174.600 0.081 0.000 1.141 372 S CA -0.815 57.412 58.200 0.044 0.000 1.080 372 S CB 0.635 63.855 63.200 0.033 0.000 0.978 372 S HN 0.743 nan 8.310 nan 0.000 0.479 373 L N 6.047 127.339 121.223 0.115 0.000 2.281 373 L HA 0.447 4.784 4.340 -0.005 0.000 0.285 373 L C -0.238 176.736 176.870 0.173 0.000 1.074 373 L CA -0.103 54.873 54.840 0.228 0.000 0.817 373 L CB 0.819 43.046 42.059 0.279 0.000 1.168 373 L HN 0.643 nan 8.230 nan 0.000 0.434 374 I N 3.697 124.350 120.570 0.138 0.000 2.502 374 I HA 0.301 4.468 4.170 -0.005 0.000 0.276 374 I C 0.749 176.625 176.117 -0.402 0.000 1.057 374 I CA -0.361 60.904 61.300 -0.058 0.000 1.163 374 I CB 1.099 39.086 38.000 -0.021 0.000 1.288 374 I HN 0.525 nan 8.210 nan 0.000 0.479 375 G N 5.207 113.634 108.800 -0.621 0.000 2.356 375 G HA2 0.631 4.588 3.960 -0.005 0.000 0.298 375 G HA3 0.631 4.588 3.960 -0.005 0.000 0.298 375 G C -0.322 174.304 174.900 -0.456 0.000 1.145 375 G CA -0.148 44.315 45.100 -1.062 0.000 0.850 375 G HN 0.591 nan 8.290 nan 0.000 0.487 376 E N 0.146 120.126 120.200 -0.366 0.000 2.433 376 E HA 0.227 4.575 4.350 -0.005 0.000 0.278 376 E C -0.808 175.717 176.600 -0.124 0.000 0.976 376 E CA -0.943 55.351 56.400 -0.177 0.000 0.793 376 E CB 1.957 31.585 29.700 -0.120 0.000 1.311 376 E HN 0.657 nan 8.360 nan 0.000 0.460 377 E N 1.565 121.719 120.200 -0.077 0.000 2.437 377 E HA -0.123 4.224 4.350 -0.005 0.000 0.263 377 E C 0.770 177.346 176.600 -0.041 0.000 1.030 377 E CA 0.139 56.505 56.400 -0.055 0.000 0.934 377 E CB 0.635 30.308 29.700 -0.045 0.000 0.943 377 E HN 0.518 nan 8.360 nan 0.000 0.444 378 E N 2.567 122.742 120.200 -0.043 0.000 2.108 378 E HA -0.328 4.019 4.350 -0.005 0.000 0.203 378 E C 1.667 178.253 176.600 -0.023 0.000 1.022 378 E CA 2.081 58.458 56.400 -0.038 0.000 0.823 378 E CB -0.356 29.288 29.700 -0.092 0.000 0.744 378 E HN 0.703 nan 8.360 nan 0.000 0.456 379 S N -0.111 115.561 115.700 -0.047 0.000 2.423 379 S HA -0.129 4.338 4.470 -0.005 0.000 0.231 379 S C 2.129 176.758 174.600 0.048 0.000 1.014 379 S CA 1.840 60.027 58.200 -0.021 0.000 0.965 379 S CB -0.307 62.869 63.200 -0.041 0.000 0.785 379 S HN 0.300 nan 8.310 nan 0.000 0.495 380 S N 1.037 116.754 115.700 0.029 0.000 2.425 380 S HA 0.098 4.565 4.470 -0.005 0.000 0.225 380 S C 1.868 176.503 174.600 0.059 0.000 1.024 380 S CA 0.414 58.634 58.200 0.033 0.000 0.951 380 S CB -0.523 62.679 63.200 0.003 0.000 0.796 380 S HN 0.449 nan 8.310 nan 0.000 0.498 381 I N 0.834 121.447 120.570 0.072 0.000 2.226 381 I HA -0.076 4.092 4.170 -0.005 0.000 0.245 381 I C 2.285 178.496 176.117 0.156 0.000 1.100 381 I CA 1.281 62.641 61.300 0.101 0.000 1.374 381 I CB -1.591 36.475 38.000 0.110 0.000 1.057 381 I HN 0.279 nan 8.210 nan 0.000 0.413 382 Y N 1.455 121.755 120.300 -0.001 0.000 2.181 382 Y HA -0.179 4.369 4.550 -0.004 0.000 0.288 382 Y C 2.685 178.581 175.900 -0.008 0.000 1.146 382 Y CA 1.408 59.505 58.100 -0.004 0.000 1.164 382 Y CB -0.694 37.760 38.460 -0.009 0.000 0.982 382 Y HN 0.140 nan 8.280 nan 0.000 0.515 383 A N -0.090 122.811 122.820 0.135 0.000 1.902 383 A HA -0.217 4.100 4.320 -0.005 0.000 0.217 383 A C 2.335 179.947 177.584 0.047 0.000 1.181 383 A CA 1.724 53.797 52.037 0.060 0.000 0.623 383 A CB -0.621 18.407 19.000 0.048 0.000 0.818 383 A HN 0.412 nan 8.150 nan 0.000 0.443 384 R N -0.688 119.856 120.500 0.073 0.000 2.112 384 R HA -0.228 4.109 4.340 -0.005 0.000 0.242 384 R C 2.568 178.977 176.300 0.183 0.000 1.137 384 R CA 2.093 58.266 56.100 0.121 0.000 0.944 384 R CB -0.430 29.948 30.300 0.130 0.000 0.857 384 R HN 0.701 nan 8.270 nan 0.000 0.435 385 Q N -0.315 119.523 119.800 0.063 0.000 2.077 385 Q HA -0.253 4.084 4.340 -0.005 0.000 0.206 385 Q C 2.250 178.277 176.000 0.044 0.000 0.989 385 Q CA 1.952 57.746 55.803 -0.015 0.000 0.853 385 Q CB -0.214 28.374 28.738 -0.251 0.000 0.907 385 Q HN 0.317 nan 8.270 nan 0.000 0.418 386 R N 0.397 120.866 120.500 -0.052 0.000 2.092 386 R HA -0.137 4.200 4.340 -0.005 0.000 0.231 386 R C 0.933 177.219 176.300 -0.024 0.000 1.119 386 R CA 1.723 57.759 56.100 -0.107 0.000 0.970 386 R CB 0.101 30.294 30.300 -0.178 0.000 0.864 386 R HN 0.131 nan 8.270 nan 0.000 0.440 387 D N -0.782 119.629 120.400 0.019 0.000 2.333 387 D HA 0.103 4.741 4.640 -0.005 0.000 0.208 387 D C 0.915 177.217 176.300 0.002 0.000 0.984 387 D CA 1.262 55.268 54.000 0.010 0.000 0.873 387 D CB 0.578 41.385 40.800 0.012 0.000 0.935 387 D HN 0.541 nan 8.370 nan 0.000 0.521 388 G N 1.266 110.087 108.800 0.036 0.000 2.141 388 G HA2 -0.332 3.626 3.960 -0.005 0.000 0.242 388 G HA3 -0.332 3.626 3.960 -0.005 0.000 0.242 388 G C 0.571 175.262 174.900 -0.348 0.000 0.982 388 G CA -0.035 44.956 45.100 -0.182 0.000 0.662 388 G HN 0.361 nan 8.290 nan 0.000 0.527 389 R N 0.236 120.699 120.500 -0.062 0.000 3.657 389 R HA 0.570 4.908 4.340 -0.005 0.000 0.220 389 R C -0.248 176.107 176.300 0.092 0.000 1.548 389 R CA -0.357 55.718 56.100 -0.043 0.000 1.465 389 R CB -0.662 29.650 30.300 0.019 0.000 1.330 389 R HN 0.595 nan 8.270 nan 0.000 0.707 390 F N -2.130 117.802 119.950 -0.030 0.000 2.678 390 F HA 0.522 5.047 4.527 -0.003 0.000 0.308 390 F C 0.331 176.106 175.800 -0.041 0.000 1.118 390 F CA -1.087 56.894 58.000 -0.031 0.000 0.959 390 F CB 0.656 39.638 39.000 -0.031 0.000 1.305 390 F HN 0.012 nan 8.300 nan 0.000 0.443 391 G N 1.069 109.976 108.800 0.179 0.000 2.471 391 G HA2 0.312 4.269 3.960 -0.005 0.000 0.211 391 G HA3 0.312 4.269 3.960 -0.005 0.000 0.211 391 G C -0.030 174.999 174.900 0.215 0.000 1.194 391 G CA 0.120 45.279 45.100 0.098 0.000 0.816 391 G HN 0.496 nan 8.290 nan 0.000 0.545 392 M N -0.080 119.630 119.600 0.183 0.000 2.446 392 M HA 0.604 5.081 4.480 -0.005 0.000 0.294 392 M C -1.770 174.492 176.300 -0.062 0.000 1.158 392 M CA -0.456 54.876 55.300 0.052 0.000 0.899 392 M CB 3.302 35.856 32.600 -0.077 0.000 1.687 392 M HN 0.074 nan 8.290 nan 0.000 0.455 393 I N 1.083 121.492 120.570 -0.267 0.000 2.722 393 I HA 0.507 4.674 4.170 -0.005 0.000 0.295 393 I C -1.269 174.695 176.117 -0.256 0.000 1.161 393 I CA -0.582 60.531 61.300 -0.311 0.000 1.032 393 I CB 2.158 39.768 38.000 -0.650 0.000 1.244 393 I HN 0.546 nan 8.210 nan 0.000 0.421 394 F N 5.132 125.070 119.950 -0.021 0.000 2.506 394 F HA 0.297 4.822 4.527 -0.004 0.000 0.351 394 F C 0.238 176.087 175.800 0.083 0.000 1.136 394 F CA 0.863 58.877 58.000 0.024 0.000 1.298 394 F CB 0.392 39.415 39.000 0.038 0.000 1.145 394 F HN 0.473 nan 8.300 nan 0.000 0.593 395 H N 1.457 120.629 119.070 0.170 0.000 3.037 395 H HA 0.508 5.062 4.556 -0.005 0.000 0.336 395 H C -1.336 174.037 175.328 0.074 0.000 1.323 395 H CA -1.352 54.756 56.048 0.101 0.000 1.159 395 H CB 1.423 31.219 29.762 0.057 0.000 1.882 395 H HN 0.658 nan 8.280 nan 0.000 0.535 396 R N 1.307 121.599 120.500 -0.346 0.000 2.808 396 R HA 0.632 4.969 4.340 -0.005 0.000 0.272 396 R C -0.730 175.296 176.300 -0.457 0.000 0.995 396 R CA -0.281 55.643 56.100 -0.293 0.000 0.917 396 R CB 1.528 31.781 30.300 -0.078 0.000 1.217 396 R HN 0.747 nan 8.270 nan 0.000 0.471 397 T N -1.581 112.639 114.554 -0.556 0.000 2.793 397 T HA 0.249 4.596 4.350 -0.005 0.000 0.299 397 T C 0.132 174.762 174.700 -0.117 0.000 1.038 397 T CA -0.406 61.185 62.100 -0.848 0.000 0.948 397 T CB 0.422 68.683 68.868 -1.012 0.000 1.231 397 T HN 0.709 nan 8.240 nan 0.000 0.538 398 W N 0.157 121.350 121.300 -0.178 0.000 2.870 398 W HA 0.523 5.181 4.660 -0.004 0.000 0.358 398 W C 1.231 177.751 176.519 0.001 0.000 1.043 398 W CA -0.116 57.146 57.345 -0.138 0.000 1.692 398 W CB -1.263 28.041 29.460 -0.260 0.000 1.100 398 W HN 1.388 nan 8.180 nan 0.000 0.557 399 G N 1.392 110.329 108.800 0.229 0.000 2.796 399 G HA2 0.074 4.031 3.960 -0.005 0.000 0.226 399 G HA3 0.074 4.031 3.960 -0.005 0.000 0.226 399 G C 0.081 175.138 174.900 0.260 0.000 1.381 399 G CA -0.554 44.664 45.100 0.197 0.000 0.867 399 G HN 0.484 nan 8.290 nan 0.000 0.552 400 A N 0.541 123.454 122.820 0.155 0.000 2.498 400 A HA 0.620 4.938 4.320 -0.005 0.000 0.239 400 A C -0.643 176.894 177.584 -0.079 0.000 1.068 400 A CA 0.140 52.208 52.037 0.051 0.000 0.766 400 A CB 0.430 19.509 19.000 0.131 0.000 1.003 400 A HN 0.813 nan 8.150 nan 0.000 0.497 401 P HA 0.173 nan 4.420 nan 0.000 0.266 401 P C -0.002 177.227 177.300 -0.119 0.000 1.561 401 P CA 0.219 63.052 63.100 -0.444 0.000 1.089 401 P CB -0.129 30.969 31.700 -1.004 0.000 1.534 402 Y N -0.015 120.334 120.300 0.081 0.000 2.293 402 Y HA -0.041 4.506 4.550 -0.005 0.000 0.291 402 Y C 0.841 176.792 175.900 0.085 0.000 1.137 402 Y CA 0.762 58.975 58.100 0.189 0.000 1.202 402 Y CB -0.392 38.348 38.460 0.466 0.000 0.990 402 Y HN -0.030 nan 8.280 nan 0.000 0.537 403 D N 0.702 121.218 120.400 0.194 0.000 2.249 403 D HA 0.115 4.752 4.640 -0.005 0.000 0.246 403 D C -1.603 174.554 176.300 -0.237 0.000 1.114 403 D CA -1.959 52.004 54.000 -0.062 0.000 0.854 403 D CB 1.271 42.052 40.800 -0.032 0.000 1.132 403 D HN 0.092 nan 8.370 nan 0.000 0.461 404 P HA -0.049 nan 4.420 nan 0.000 0.245 404 P C 1.189 178.462 177.300 -0.047 0.000 1.199 404 P CA 0.498 63.238 63.100 -0.600 0.000 0.807 404 P CB 0.276 31.450 31.700 -0.876 0.000 1.002 405 H N 0.931 120.025 119.070 0.041 0.000 2.353 405 H HA 0.055 4.608 4.556 -0.005 0.000 0.300 405 H C 1.535 177.030 175.328 0.279 0.000 1.090 405 H CA 1.736 57.920 56.048 0.226 0.000 1.327 405 H CB -0.785 29.082 29.762 0.176 0.000 1.383 405 H HN 0.013 nan 8.280 nan 0.000 0.508 406 A N 0.762 123.121 122.820 -0.768 0.000 1.930 406 A HA -0.030 4.288 4.320 -0.005 0.000 0.215 406 A C 2.385 180.130 177.584 0.269 0.000 1.176 406 A CA 0.701 52.688 52.037 -0.084 0.000 0.632 406 A CB -1.139 18.033 19.000 0.287 0.000 0.819 406 A HN 0.434 nan 8.150 nan 0.000 0.445 407 F N 0.649 120.574 119.950 -0.040 0.000 2.134 407 F HA -0.123 4.401 4.527 -0.005 0.000 0.299 407 F C 1.902 177.637 175.800 -0.109 0.000 1.097 407 F CA 1.594 59.325 58.000 -0.448 0.000 1.264 407 F CB -0.073 38.676 39.000 -0.418 0.000 1.001 407 F HN 0.131 nan 8.300 nan 0.000 0.479 408 L N -0.994 120.348 121.223 0.198 0.000 2.056 408 L HA -0.212 4.126 4.340 -0.005 0.000 0.207 408 L C 2.739 179.687 176.870 0.129 0.000 1.078 408 L CA 1.417 56.373 54.840 0.192 0.000 0.749 408 L CB -1.081 41.183 42.059 0.341 0.000 0.901 408 L HN 0.196 nan 8.230 nan 0.000 0.433 409 S N 0.089 115.891 115.700 0.171 0.000 2.359 409 S HA -0.232 4.235 4.470 -0.005 0.000 0.224 409 S C 2.218 176.912 174.600 0.156 0.000 1.035 409 S CA 1.941 60.251 58.200 0.183 0.000 1.018 409 S CB -0.297 63.039 63.200 0.226 0.000 0.876 409 S HN 0.585 nan 8.310 nan 0.000 0.448 410 S N 0.560 116.365 115.700 0.175 0.000 2.507 410 S HA 0.039 4.507 4.470 -0.005 0.000 0.235 410 S C 1.804 176.426 174.600 0.037 0.000 0.988 410 S CA 0.890 59.190 58.200 0.166 0.000 0.944 410 S CB -0.599 62.818 63.200 0.361 0.000 0.762 410 S HN 0.613 nan 8.310 nan 0.000 0.526 411 M N 0.640 120.240 119.600 0.001 0.000 2.460 411 M HA 0.057 4.534 4.480 -0.005 0.000 0.263 411 M C 2.122 178.561 176.300 0.232 0.000 1.071 411 M CA 1.030 56.370 55.300 0.066 0.000 1.096 411 M CB -0.232 32.397 32.600 0.047 0.000 1.408 411 M HN 0.318 nan 8.290 nan 0.000 0.463 412 R N -0.285 120.333 120.500 0.195 0.000 2.299 412 R HA 0.121 4.458 4.340 -0.005 0.000 0.197 412 R C -0.026 176.390 176.300 0.194 0.000 0.971 412 R CA 0.080 56.329 56.100 0.247 0.000 1.030 412 R CB 0.096 30.490 30.300 0.157 0.000 0.932 412 R HN 0.124 nan 8.270 nan 0.000 0.477 413 V N 2.679 122.637 119.914 0.073 0.000 2.385 413 V HA 0.126 4.243 4.120 -0.005 0.000 0.269 413 V C -1.617 174.213 176.094 -0.440 0.000 1.043 413 V CA -1.576 60.651 62.300 -0.122 0.000 0.906 413 V CB 1.513 33.274 31.823 -0.103 0.000 0.995 413 V HN -0.057 nan 8.190 nan 0.000 0.467 414 P HA -0.102 nan 4.420 nan 0.000 0.219 414 P C 0.675 177.576 177.300 -0.664 0.000 1.144 414 P CA 1.193 63.386 63.100 -1.512 0.000 0.806 414 P CB 0.260 31.525 31.700 -0.725 0.000 0.771 415 S N -1.034 114.518 115.700 -0.246 0.000 2.143 415 S HA 0.276 4.743 4.470 -0.005 0.000 0.188 415 S C -0.583 173.604 174.600 -0.687 0.000 1.431 415 S CA -0.386 57.598 58.200 -0.359 0.000 1.253 415 S CB -0.523 62.497 63.200 -0.300 0.000 1.137 415 S HN 0.199 nan 8.310 nan 0.000 0.457 416 H N -0.695 118.374 119.070 -0.002 0.000 3.012 416 H HA 0.525 5.078 4.556 -0.005 0.000 0.367 416 H C 0.861 176.229 175.328 0.067 0.000 1.211 416 H CA -0.402 55.645 56.048 -0.002 0.000 1.139 416 H CB 1.050 30.809 29.762 -0.005 0.000 1.838 416 H HN 0.206 nan 8.280 nan 0.000 0.550 417 A N 0.918 123.762 122.820 0.040 0.000 1.892 417 A HA -0.225 4.092 4.320 -0.005 0.000 0.218 417 A C 1.556 179.189 177.584 0.080 0.000 1.188 417 A CA 2.298 54.311 52.037 -0.041 0.000 0.631 417 A CB -0.393 18.290 19.000 -0.527 0.000 0.822 417 A HN 0.822 nan 8.150 nan 0.000 0.447 418 D N -1.395 119.046 120.400 0.068 0.000 2.103 418 D HA -0.115 4.522 4.640 -0.005 0.000 0.199 418 D C 1.750 178.154 176.300 0.173 0.000 0.978 418 D CA 1.357 55.449 54.000 0.153 0.000 0.829 418 D CB -0.443 40.401 40.800 0.074 0.000 0.981 418 D HN 0.475 nan 8.370 nan 0.000 0.464 419 F N 2.285 122.272 119.950 0.061 0.000 2.087 419 F HA -0.280 4.245 4.527 -0.003 0.000 0.299 419 F C 2.466 178.295 175.800 0.048 0.000 1.100 419 F CA 1.658 59.695 58.000 0.061 0.000 1.226 419 F CB -0.018 39.035 39.000 0.089 0.000 0.983 419 F HN -0.145 nan 8.300 nan 0.000 0.479 420 Q N 0.223 120.172 119.800 0.248 0.000 2.079 420 Q HA -0.110 4.228 4.340 -0.005 0.000 0.200 420 Q C 2.522 178.500 176.000 -0.037 0.000 0.974 420 Q CA 1.367 57.221 55.803 0.085 0.000 0.840 420 Q CB -0.921 27.918 28.738 0.168 0.000 0.898 420 Q HN 0.567 nan 8.270 nan 0.000 0.430 421 A N 0.951 123.839 122.820 0.114 0.000 2.019 421 A HA -0.179 4.138 4.320 -0.005 0.000 0.219 421 A C 1.786 179.305 177.584 -0.108 0.000 1.164 421 A CA 1.180 53.252 52.037 0.059 0.000 0.644 421 A CB -0.226 18.860 19.000 0.143 0.000 0.805 421 A HN 0.364 nan 8.150 nan 0.000 0.449 422 Q N -0.988 118.725 119.800 -0.145 0.000 2.319 422 Q HA 0.036 4.373 4.340 -0.005 0.000 0.202 422 Q C 1.427 177.295 176.000 -0.220 0.000 0.896 422 Q CA -0.117 55.583 55.803 -0.173 0.000 0.942 422 Q CB 0.210 28.868 28.738 -0.132 0.000 1.083 422 Q HN 0.536 nan 8.270 nan 0.000 0.510 423 Q N -0.243 119.393 119.800 -0.273 0.000 2.234 423 Q HA -0.104 4.233 4.340 -0.005 0.000 0.206 423 Q C 1.829 177.721 176.000 -0.181 0.000 0.980 423 Q CA 1.516 57.149 55.803 -0.283 0.000 0.869 423 Q CB -0.264 28.300 28.738 -0.290 0.000 0.912 423 Q HN 0.469 nan 8.270 nan 0.000 0.436 424 G N -0.265 108.446 108.800 -0.149 0.000 2.920 424 G HA2 0.123 4.080 3.960 -0.005 0.000 0.208 424 G HA3 0.123 4.080 3.960 -0.005 0.000 0.208 424 G C 0.463 175.311 174.900 -0.088 0.000 1.159 424 G CA -0.257 44.778 45.100 -0.107 0.000 0.784 424 G HN 0.161 nan 8.290 nan 0.000 0.535 425 L N 1.117 122.282 121.223 -0.097 0.000 2.360 425 L HA 0.316 4.654 4.340 -0.005 0.000 0.276 425 L C 1.924 178.761 176.870 -0.055 0.000 1.121 425 L CA -0.562 54.236 54.840 -0.071 0.000 0.845 425 L CB 1.342 43.359 42.059 -0.070 0.000 1.143 425 L HN 0.110 nan 8.230 nan 0.000 0.452 426 A N 2.146 124.944 122.820 -0.036 0.000 1.948 426 A HA -0.225 4.092 4.320 -0.005 0.000 0.220 426 A C 1.750 179.323 177.584 -0.018 0.000 1.177 426 A CA 1.835 53.858 52.037 -0.024 0.000 0.636 426 A CB -0.369 18.622 19.000 -0.015 0.000 0.815 426 A HN 0.855 nan 8.150 nan 0.000 0.449 427 D N -0.862 119.529 120.400 -0.015 0.000 2.263 427 D HA -0.109 4.528 4.640 -0.005 0.000 0.208 427 D C 1.883 178.180 176.300 -0.005 0.000 0.971 427 D CA 1.256 55.254 54.000 -0.004 0.000 0.867 427 D CB -0.049 40.751 40.800 -0.001 0.000 0.929 427 D HN 0.439 nan 8.370 nan 0.000 0.492 428 K N 0.700 121.085 120.400 -0.026 0.000 2.026 428 K HA -0.088 4.230 4.320 -0.005 0.000 0.208 428 K C -1.032 175.564 176.600 -0.007 0.000 1.048 428 K CA 1.249 57.515 56.287 -0.035 0.000 0.929 428 K CB -1.180 31.262 32.500 -0.097 0.000 0.713 428 K HN 0.135 nan 8.250 nan 0.000 0.439 429 P HA -0.134 nan 4.420 nan 0.000 0.216 429 P C 1.218 178.536 177.300 0.030 0.000 1.150 429 P CA 0.938 64.051 63.100 0.022 0.000 0.837 429 P CB -0.006 31.704 31.700 0.017 0.000 0.786 430 L N -0.726 120.511 121.223 0.024 0.000 2.027 430 L HA -0.096 4.241 4.340 -0.005 0.000 0.206 430 L C 2.125 179.017 176.870 0.037 0.000 1.074 430 L CA 1.681 56.538 54.840 0.028 0.000 0.745 430 L CB -1.244 40.829 42.059 0.023 0.000 0.898 430 L HN -0.132 nan 8.230 nan 0.000 0.433 431 I N -0.018 120.577 120.570 0.042 0.000 2.194 431 I HA -0.327 3.840 4.170 -0.005 0.000 0.246 431 I C 2.027 178.186 176.117 0.069 0.000 1.093 431 I CA 1.585 62.922 61.300 0.060 0.000 1.355 431 I CB -0.560 37.479 38.000 0.064 0.000 1.046 431 I HN 0.307 nan 8.210 nan 0.000 0.413 432 D N 0.576 121.017 120.400 0.068 0.000 2.144 432 D HA -0.188 4.449 4.640 -0.005 0.000 0.200 432 D C 2.082 178.425 176.300 0.072 0.000 0.978 432 D CA 1.088 55.138 54.000 0.084 0.000 0.833 432 D CB -0.154 40.704 40.800 0.098 0.000 0.961 432 D HN 0.224 nan 8.370 nan 0.000 0.470 433 K N 0.775 121.208 120.400 0.056 0.000 2.032 433 K HA -0.148 4.169 4.320 -0.005 0.000 0.209 433 K C 1.837 178.459 176.600 0.036 0.000 1.048 433 K CA 1.281 57.595 56.287 0.045 0.000 0.927 433 K CB 0.115 32.636 32.500 0.035 0.000 0.712 433 K HN 0.092 nan 8.250 nan 0.000 0.441 434 E N 0.126 120.345 120.200 0.032 0.000 2.152 434 E HA -0.125 4.222 4.350 -0.005 0.000 0.192 434 E C 2.017 178.617 176.600 0.000 0.000 0.983 434 E CA 0.934 57.340 56.400 0.010 0.000 0.818 434 E CB -0.020 29.688 29.700 0.014 0.000 0.758 434 E HN 0.362 nan 8.360 nan 0.000 0.467 435 I N 0.895 121.490 120.570 0.042 0.000 2.208 435 I HA -0.213 3.955 4.170 -0.005 0.000 0.245 435 I C 2.531 178.684 176.117 0.059 0.000 1.097 435 I CA 1.315 62.653 61.300 0.062 0.000 1.363 435 I CB -0.469 37.600 38.000 0.116 0.000 1.051 435 I HN 0.157 nan 8.210 nan 0.000 0.413 436 G N 0.101 108.939 108.800 0.064 0.000 2.408 436 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.217 436 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.217 436 G C 1.520 176.452 174.900 0.054 0.000 1.150 436 G CA 0.455 45.599 45.100 0.075 0.000 0.776 436 G HN 0.399 nan 8.290 nan 0.000 0.542 437 E N 0.138 120.350 120.200 0.020 0.000 2.077 437 E HA -0.118 4.229 4.350 -0.005 0.000 0.193 437 E C 2.819 179.391 176.600 -0.048 0.000 0.989 437 E CA 1.417 57.815 56.400 -0.003 0.000 0.800 437 E CB -0.148 29.541 29.700 -0.017 0.000 0.746 437 E HN 0.435 nan 8.360 nan 0.000 0.452 438 V N -0.150 119.692 119.914 -0.119 0.000 2.515 438 V HA -0.197 3.921 4.120 -0.005 0.000 0.250 438 V C 2.132 178.164 176.094 -0.104 0.000 1.058 438 V CA 1.023 63.163 62.300 -0.267 0.000 1.064 438 V CB -0.550 30.875 31.823 -0.663 0.000 0.675 438 V HN 0.143 nan 8.190 nan 0.000 0.461 439 L N 0.781 122.002 121.223 -0.004 0.000 2.265 439 L HA 0.106 4.443 4.340 -0.005 0.000 0.215 439 L C 2.355 179.242 176.870 0.028 0.000 1.117 439 L CA 1.831 56.684 54.840 0.022 0.000 0.782 439 L CB -1.377 40.780 42.059 0.163 0.000 0.914 439 L HN 0.494 nan 8.230 nan 0.000 0.441 440 A N -2.618 120.252 122.820 0.084 0.000 2.430 440 A HA 0.171 4.488 4.320 -0.005 0.000 0.243 440 A C 1.092 178.727 177.584 0.084 0.000 1.254 440 A CA -0.056 52.058 52.037 0.128 0.000 0.914 440 A CB -0.279 18.804 19.000 0.138 0.000 0.998 440 A HN 0.221 nan 8.150 nan 0.000 0.515 441 T N -0.446 114.098 114.554 -0.016 0.000 2.897 441 T HA 0.283 4.630 4.350 -0.005 0.000 0.294 441 T C 0.682 175.221 174.700 -0.267 0.000 1.004 441 T CA 0.001 62.042 62.100 -0.098 0.000 1.106 441 T CB 0.222 68.981 68.868 -0.180 0.000 0.949 441 T HN 0.432 nan 8.240 nan 0.000 0.520 442 H N 1.193 120.262 119.070 -0.003 0.000 3.241 442 H HA 0.174 4.727 4.556 -0.005 0.000 0.260 442 H C 0.325 175.638 175.328 -0.024 0.000 1.084 442 H CA -0.228 55.821 56.048 0.001 0.000 1.203 442 H CB 0.739 30.543 29.762 0.071 0.000 1.524 442 H HN 0.596 nan 8.280 nan 0.000 0.521 443 D N 1.782 122.203 120.400 0.034 0.000 2.312 443 D HA -0.033 4.604 4.640 -0.005 0.000 0.252 443 D C 0.825 177.097 176.300 -0.047 0.000 1.150 443 D CA -0.025 53.981 54.000 0.009 0.000 0.870 443 D CB 1.511 42.318 40.800 0.010 0.000 1.153 443 D HN 0.138 nan 8.370 nan 0.000 0.457 444 E N 2.173 122.363 120.200 -0.017 0.000 2.204 444 E HA -0.101 4.246 4.350 -0.005 0.000 0.195 444 E C 1.566 178.168 176.600 0.004 0.000 0.990 444 E CA 0.991 57.386 56.400 -0.007 0.000 0.821 444 E CB 0.126 29.858 29.700 0.054 0.000 0.750 444 E HN 0.550 nan 8.360 nan 0.000 0.477 445 T N 0.937 115.493 114.554 0.004 0.000 2.896 445 T HA -0.130 4.217 4.350 -0.005 0.000 0.263 445 T C 1.903 176.595 174.700 -0.014 0.000 1.050 445 T CA 1.160 63.267 62.100 0.012 0.000 1.140 445 T CB 0.004 68.881 68.868 0.014 0.000 0.877 445 T HN 0.209 nan 8.240 nan 0.000 0.457 446 Q N 0.907 120.683 119.800 -0.039 0.000 2.046 446 Q HA -0.092 4.245 4.340 -0.005 0.000 0.200 446 Q C 2.492 178.416 176.000 -0.127 0.000 0.975 446 Q CA 1.185 56.950 55.803 -0.063 0.000 0.836 446 Q CB -0.031 28.673 28.738 -0.056 0.000 0.896 446 Q HN 0.352 nan 8.270 nan 0.000 0.428 447 R N 0.288 120.673 120.500 -0.191 0.000 2.082 447 R HA -0.243 4.095 4.340 -0.005 0.000 0.234 447 R C 2.602 178.724 176.300 -0.296 0.000 1.136 447 R CA 2.319 58.205 56.100 -0.357 0.000 0.935 447 R CB -0.323 29.676 30.300 -0.502 0.000 0.842 447 R HN 0.528 nan 8.270 nan 0.000 0.430 448 Q N -0.541 119.188 119.800 -0.117 0.000 2.084 448 Q HA -0.128 4.210 4.340 -0.005 0.000 0.202 448 Q C 1.893 177.945 176.000 0.087 0.000 0.978 448 Q CA 1.652 57.512 55.803 0.095 0.000 0.844 448 Q CB -0.339 28.537 28.738 0.229 0.000 0.898 448 Q HN 0.377 nan 8.270 nan 0.000 0.426 449 A N 0.875 123.712 122.820 0.029 0.000 1.969 449 A HA -0.071 4.246 4.320 -0.005 0.000 0.218 449 A C 2.085 179.678 177.584 0.016 0.000 1.169 449 A CA 0.921 52.978 52.037 0.033 0.000 0.635 449 A CB -0.257 18.753 19.000 0.016 0.000 0.810 449 A HN 0.338 nan 8.150 nan 0.000 0.445 450 L N -1.706 119.487 121.223 -0.051 0.000 2.072 450 L HA -0.033 4.304 4.340 -0.005 0.000 0.205 450 L C 2.276 179.125 176.870 -0.036 0.000 1.079 450 L CA 1.523 56.315 54.840 -0.081 0.000 0.752 450 L CB -1.695 40.253 42.059 -0.186 0.000 0.906 450 L HN 0.549 nan 8.230 nan 0.000 0.436 451 Y N -0.127 120.159 120.300 -0.023 0.000 2.224 451 Y HA -0.295 4.252 4.550 -0.005 0.000 0.289 451 Y C 2.892 178.837 175.900 0.076 0.000 1.146 451 Y CA 1.346 59.461 58.100 0.025 0.000 1.182 451 Y CB -0.110 38.342 38.460 -0.014 0.000 0.983 451 Y HN 0.146 nan 8.280 nan 0.000 0.524 452 R N 0.596 121.227 120.500 0.219 0.000 2.083 452 R HA -0.232 4.105 4.340 -0.005 0.000 0.237 452 R C 1.855 178.239 176.300 0.138 0.000 1.137 452 R CA 2.293 58.490 56.100 0.162 0.000 0.951 452 R CB -0.453 29.919 30.300 0.119 0.000 0.851 452 R HN 0.295 nan 8.270 nan 0.000 0.434 453 D N -0.278 120.188 120.400 0.109 0.000 2.117 453 D HA -0.127 4.510 4.640 -0.005 0.000 0.197 453 D C 1.865 178.236 176.300 0.117 0.000 0.987 453 D CA 1.475 55.532 54.000 0.093 0.000 0.829 453 D CB 0.020 40.857 40.800 0.061 0.000 0.961 453 D HN 0.329 nan 8.370 nan 0.000 0.460 454 I N -0.020 120.634 120.570 0.139 0.000 2.142 454 I HA -0.244 3.924 4.170 -0.005 0.000 0.240 454 I C 2.367 178.607 176.117 0.206 0.000 1.078 454 I CA 0.809 62.209 61.300 0.168 0.000 1.343 454 I CB -0.216 37.904 38.000 0.200 0.000 1.046 454 I HN 0.105 nan 8.210 nan 0.000 0.405 455 L N -0.235 121.132 121.223 0.241 0.000 2.141 455 L HA -0.167 4.170 4.340 -0.005 0.000 0.209 455 L C 2.543 179.543 176.870 0.218 0.000 1.094 455 L CA 1.318 56.312 54.840 0.256 0.000 0.763 455 L CB -0.824 41.398 42.059 0.272 0.000 0.908 455 L HN 0.278 nan 8.230 nan 0.000 0.437 456 T N -0.923 113.736 114.554 0.176 0.000 2.812 456 T HA -0.112 4.236 4.350 -0.005 0.000 0.264 456 T C 2.040 176.840 174.700 0.166 0.000 1.042 456 T CA 0.904 63.102 62.100 0.163 0.000 1.140 456 T CB -0.078 68.862 68.868 0.119 0.000 0.870 456 T HN 0.253 nan 8.240 nan 0.000 0.445 457 R N 0.626 121.206 120.500 0.135 0.000 2.080 457 R HA 0.020 4.357 4.340 -0.005 0.000 0.236 457 R C 2.460 178.825 176.300 0.109 0.000 1.137 457 R CA 1.200 57.362 56.100 0.104 0.000 0.943 457 R CB -0.632 29.719 30.300 0.086 0.000 0.846 457 R HN 0.335 nan 8.270 nan 0.000 0.431 458 L N -0.477 120.837 121.223 0.151 0.000 2.079 458 L HA -0.243 4.094 4.340 -0.005 0.000 0.210 458 L C 2.728 179.697 176.870 0.165 0.000 1.081 458 L CA 1.281 56.220 54.840 0.166 0.000 0.752 458 L CB -0.636 41.584 42.059 0.269 0.000 0.896 458 L HN 0.404 nan 8.230 nan 0.000 0.433 459 H N 0.122 119.254 119.070 0.104 0.000 2.307 459 H HA -0.141 4.412 4.556 -0.004 0.000 0.303 459 H C 1.507 176.858 175.328 0.037 0.000 1.073 459 H CA 1.685 57.778 56.048 0.076 0.000 1.338 459 H CB 0.361 30.167 29.762 0.073 0.000 1.389 459 H HN 0.292 nan 8.280 nan 0.000 0.503 460 D N 0.509 120.954 120.400 0.074 0.000 2.269 460 D HA -0.076 4.561 4.640 -0.005 0.000 0.208 460 D C 1.519 177.800 176.300 -0.033 0.000 0.963 460 D CA 0.682 54.691 54.000 0.014 0.000 0.864 460 D CB -0.139 40.705 40.800 0.074 0.000 0.936 460 D HN 0.578 nan 8.370 nan 0.000 0.505 461 E N 0.158 120.343 120.200 -0.025 0.000 2.489 461 E HA 0.243 4.590 4.350 -0.005 0.000 0.193 461 E C 0.561 177.105 176.600 -0.095 0.000 1.057 461 E CA 0.230 56.601 56.400 -0.048 0.000 0.866 461 E CB 0.243 29.923 29.700 -0.034 0.000 0.916 461 E HN 0.105 nan 8.360 nan 0.000 0.500 462 A N 0.678 123.418 122.820 -0.132 0.000 2.745 462 A HA -0.219 4.098 4.320 -0.005 0.000 0.296 462 A C 1.454 178.934 177.584 -0.173 0.000 1.500 462 A CA 0.566 52.502 52.037 -0.170 0.000 0.766 462 A CB -2.380 16.521 19.000 -0.164 0.000 1.030 462 A HN 0.214 nan 8.150 nan 0.000 0.489 463 V N -2.047 117.737 119.914 -0.217 0.000 2.490 463 V HA -0.136 3.981 4.120 -0.005 0.000 0.250 463 V C 1.212 176.936 176.094 -0.617 0.000 1.061 463 V CA 2.182 64.213 62.300 -0.447 0.000 1.064 463 V CB -0.689 30.771 31.823 -0.606 0.000 0.670 463 V HN 0.683 nan 8.190 nan 0.000 0.461 464 Y N -1.888 118.383 120.300 -0.049 0.000 2.598 464 Y HA 0.659 5.207 4.550 -0.003 0.000 0.340 464 Y C -0.221 175.623 175.900 -0.092 0.000 1.038 464 Y CA -1.226 56.843 58.100 -0.052 0.000 1.100 464 Y CB 1.760 40.196 38.460 -0.039 0.000 1.281 464 Y HN -0.178 nan 8.280 nan 0.000 0.488 465 L N 4.410 125.678 121.223 0.074 0.000 2.384 465 L HA 0.528 4.865 4.340 -0.005 0.000 0.261 465 L C -2.890 173.961 176.870 -0.031 0.000 1.024 465 L CA -2.001 52.824 54.840 -0.025 0.000 0.899 465 L CB 1.250 43.266 42.059 -0.071 0.000 1.243 465 L HN 0.351 nan 8.230 nan 0.000 0.449 466 P HA 0.167 nan 4.420 nan 0.000 0.268 466 P C 0.224 177.435 177.300 -0.148 0.000 1.204 466 P CA 0.251 63.281 63.100 -0.117 0.000 0.768 466 P CB 1.323 32.948 31.700 -0.124 0.000 0.842 467 I N 0.354 120.818 120.570 -0.177 0.000 3.345 467 I HA 0.070 4.237 4.170 -0.005 0.000 0.258 467 I C 0.708 176.679 176.117 -0.243 0.000 1.134 467 I CA 0.683 61.892 61.300 -0.153 0.000 1.457 467 I CB 0.222 38.188 38.000 -0.057 0.000 1.425 467 I HN 0.385 nan 8.210 nan 0.000 0.461 468 S N -1.321 114.194 115.700 -0.310 0.000 2.596 468 S HA 0.557 5.024 4.470 -0.005 0.000 0.270 468 S C -1.523 172.813 174.600 -0.439 0.000 1.155 468 S CA -0.697 57.293 58.200 -0.350 0.000 0.827 468 S CB 1.488 64.584 63.200 -0.174 0.000 1.130 468 S HN 0.031 nan 8.310 nan 0.000 0.467 469 Y N 0.799 121.057 120.300 -0.069 0.000 2.331 469 Y HA 0.632 5.179 4.550 -0.005 0.000 0.338 469 Y C 0.183 176.033 175.900 -0.084 0.000 0.992 469 Y CA -1.159 56.894 58.100 -0.079 0.000 1.121 469 Y CB 1.142 39.563 38.460 -0.066 0.000 1.184 469 Y HN 0.779 nan 8.280 nan 0.000 0.469 470 I N 1.778 122.378 120.570 0.050 0.000 2.577 470 I HA 0.511 4.678 4.170 -0.005 0.000 0.305 470 I C -0.303 175.781 176.117 -0.054 0.000 0.986 470 I CA -0.164 61.116 61.300 -0.033 0.000 1.189 470 I CB 1.177 39.134 38.000 -0.071 0.000 1.355 470 I HN 0.577 nan 8.210 nan 0.000 0.476 471 S N 5.756 121.392 115.700 -0.106 0.000 2.718 471 S HA 0.477 4.944 4.470 -0.005 0.000 0.300 471 S C -0.323 174.157 174.600 -0.199 0.000 1.117 471 S CA -0.661 57.447 58.200 -0.153 0.000 1.002 471 S CB 1.484 64.588 63.200 -0.160 0.000 1.092 471 S HN 0.603 nan 8.310 nan 0.000 0.542 472 M N 1.939 121.380 119.600 -0.264 0.000 2.248 472 M HA 0.339 4.816 4.480 -0.005 0.000 0.337 472 M C -0.977 175.140 176.300 -0.305 0.000 1.121 472 M CA 0.874 55.989 55.300 -0.307 0.000 1.155 472 M CB -0.408 31.962 32.600 -0.384 0.000 1.514 472 M HN 0.571 nan 8.290 nan 0.000 0.452 473 M N 4.035 123.448 119.600 -0.311 0.000 2.327 473 M HA 0.596 5.074 4.480 -0.005 0.000 0.298 473 M C -1.494 174.703 176.300 -0.171 0.000 1.065 473 M CA -0.849 54.294 55.300 -0.263 0.000 0.916 473 M CB 2.112 34.414 32.600 -0.497 0.000 1.630 473 M HN 0.369 nan 8.290 nan 0.000 0.442 474 V N 3.110 123.043 119.914 0.031 0.000 2.656 474 V HA 0.695 4.812 4.120 -0.005 0.000 0.307 474 V C -0.776 175.393 176.094 0.126 0.000 1.051 474 V CA -0.796 61.536 62.300 0.053 0.000 0.893 474 V CB 2.345 34.206 31.823 0.062 0.000 0.999 474 V HN 0.649 nan 8.190 nan 0.000 0.426 475 V N 2.646 122.587 119.914 0.044 0.000 2.588 475 V HA 0.710 4.827 4.120 -0.005 0.000 0.304 475 V C -0.282 175.767 176.094 -0.074 0.000 1.042 475 V CA -0.193 62.033 62.300 -0.123 0.000 0.877 475 V CB 2.038 33.666 31.823 -0.325 0.000 0.996 475 V HN 0.884 nan 8.190 nan 0.000 0.425 476 S N 3.213 118.987 115.700 0.124 0.000 2.548 476 S HA 0.509 4.977 4.470 -0.005 0.000 0.276 476 S C -0.674 174.224 174.600 0.498 0.000 1.129 476 S CA -0.823 57.583 58.200 0.343 0.000 0.931 476 S CB 1.456 64.875 63.200 0.365 0.000 1.068 476 S HN 0.703 nan 8.310 nan 0.000 0.480 477 K N 3.640 124.287 120.400 0.411 0.000 2.484 477 K HA 0.099 4.416 4.320 -0.005 0.000 0.280 477 K C -1.853 174.816 176.600 0.116 0.000 1.013 477 K CA -1.160 55.238 56.287 0.185 0.000 1.029 477 K CB 0.363 32.875 32.500 0.020 0.000 0.902 477 K HN 0.299 nan 8.250 nan 0.000 0.481 478 P HA -0.262 nan 4.420 nan 0.000 0.217 478 P C 0.703 177.968 177.300 -0.057 0.000 1.148 478 P CA 1.204 64.299 63.100 -0.009 0.000 0.828 478 P CB 0.151 31.837 31.700 -0.024 0.000 0.783 479 E N -0.723 119.455 120.200 -0.037 0.000 2.338 479 E HA -0.128 4.219 4.350 -0.005 0.000 0.197 479 E C 1.498 178.078 176.600 -0.035 0.000 1.007 479 E CA 0.858 57.233 56.400 -0.041 0.000 0.849 479 E CB -0.964 28.714 29.700 -0.036 0.000 0.774 479 E HN 0.210 nan 8.360 nan 0.000 0.506 480 L N 0.916 122.128 121.223 -0.018 0.000 2.275 480 L HA 0.059 4.397 4.340 -0.005 0.000 0.215 480 L C 1.426 178.267 176.870 -0.048 0.000 1.119 480 L CA 1.591 56.426 54.840 -0.008 0.000 0.790 480 L CB -1.078 41.005 42.059 0.039 0.000 0.919 480 L HN 0.410 nan 8.230 nan 0.000 0.443 481 G N -0.423 108.307 108.800 -0.117 0.000 2.598 481 G HA2 -0.337 3.621 3.960 -0.005 0.000 0.244 481 G HA3 -0.337 3.621 3.960 -0.005 0.000 0.244 481 G C 0.148 174.917 174.900 -0.218 0.000 1.302 481 G CA 0.025 45.017 45.100 -0.180 0.000 0.903 481 G HN 0.443 nan 8.290 nan 0.000 0.575 482 N N 0.289 118.899 118.700 -0.149 0.000 2.520 482 N HA 0.309 5.046 4.740 -0.005 0.000 0.273 482 N C -0.056 175.433 175.510 -0.035 0.000 1.155 482 N CA -0.424 52.581 53.050 -0.074 0.000 0.967 482 N CB 0.183 38.647 38.487 -0.038 0.000 1.092 482 N HN 0.422 nan 8.380 nan 0.000 0.457 483 I N 4.530 125.097 120.570 -0.005 0.000 2.359 483 I HA 0.362 4.529 4.170 -0.005 0.000 0.294 483 I C -1.868 174.112 176.117 -0.229 0.000 0.987 483 I CA -2.521 58.752 61.300 -0.046 0.000 1.225 483 I CB 0.756 38.791 38.000 0.060 0.000 1.366 483 I HN 0.439 nan 8.210 nan 0.000 0.466 484 P HA 0.259 nan 4.420 nan 0.000 0.276 484 P C -1.410 175.769 177.300 -0.202 0.000 1.252 484 P CA -0.177 62.791 63.100 -0.221 0.000 0.802 484 P CB 0.553 32.214 31.700 -0.066 0.000 1.035 485 Y N -0.618 119.781 120.300 0.166 0.000 2.352 485 Y HA 0.507 5.055 4.550 -0.004 0.000 0.339 485 Y C 0.892 176.892 175.900 0.166 0.000 0.992 485 Y CA -1.244 57.001 58.100 0.241 0.000 1.100 485 Y CB 1.489 40.039 38.460 0.150 0.000 1.192 485 Y HN 0.371 nan 8.280 nan 0.000 0.458 486 A N 4.962 127.981 122.820 0.332 0.000 2.440 486 A HA 0.248 4.565 4.320 -0.005 0.000 0.251 486 A C -1.733 175.987 177.584 0.227 0.000 1.089 486 A CA -1.190 50.955 52.037 0.180 0.000 0.779 486 A CB 0.142 19.189 19.000 0.078 0.000 1.022 486 A HN 0.650 nan 8.150 nan 0.000 0.492 487 P HA -0.058 nan 4.420 nan 0.000 0.218 487 P C 0.069 177.564 177.300 0.326 0.000 1.149 487 P CA 0.957 64.205 63.100 0.247 0.000 0.817 487 P CB -0.027 31.782 31.700 0.183 0.000 0.785 488 I N -0.370 120.361 120.570 0.268 0.000 2.396 488 I HA 0.120 4.287 4.170 -0.005 0.000 0.289 488 I C 1.611 177.849 176.117 0.203 0.000 1.056 488 I CA -0.542 60.874 61.300 0.193 0.000 1.365 488 I CB 1.300 39.378 38.000 0.131 0.000 1.407 488 I HN -0.093 nan 8.210 nan 0.000 0.509 489 A N 4.566 127.511 122.820 0.209 0.000 1.948 489 A HA -0.197 4.120 4.320 -0.005 0.000 0.220 489 A C 2.083 179.794 177.584 0.212 0.000 1.177 489 A CA 2.436 54.589 52.037 0.193 0.000 0.636 489 A CB -0.840 18.258 19.000 0.163 0.000 0.815 489 A HN 0.813 nan 8.150 nan 0.000 0.449 490 T N -2.159 112.520 114.554 0.210 0.000 3.107 490 T HA 0.216 4.563 4.350 -0.005 0.000 0.249 490 T C 0.427 175.238 174.700 0.186 0.000 1.096 490 T CA 0.105 62.327 62.100 0.203 0.000 1.012 490 T CB -0.085 68.885 68.868 0.171 0.000 0.977 490 T HN 0.550 nan 8.240 nan 0.000 0.527 491 E N 0.718 121.011 120.200 0.155 0.000 2.283 491 E HA 0.586 4.934 4.350 -0.005 0.000 0.267 491 E C -0.675 175.890 176.600 -0.057 0.000 1.045 491 E CA -0.685 55.760 56.400 0.075 0.000 0.884 491 E CB 1.374 31.111 29.700 0.062 0.000 1.106 491 E HN 0.371 nan 8.360 nan 0.000 0.408 492 I N 2.637 123.044 120.570 -0.270 0.000 2.436 492 I HA 0.210 4.377 4.170 -0.005 0.000 0.289 492 I C -2.111 173.578 176.117 -0.713 0.000 1.010 492 I CA -2.244 58.550 61.300 -0.843 0.000 1.098 492 I CB 2.008 39.359 38.000 -1.083 0.000 1.266 492 I HN 0.255 nan 8.210 nan 0.000 0.434 493 P HA 0.132 nan 4.420 nan 0.000 0.225 493 P C 0.629 177.803 177.300 -0.210 0.000 1.768 493 P CA 0.052 62.961 63.100 -0.319 0.000 0.943 493 P CB -0.377 31.202 31.700 -0.202 0.000 1.936 494 F N 1.675 121.582 119.950 -0.072 0.000 2.171 494 F HA -0.175 4.349 4.527 -0.005 0.000 0.300 494 F C 2.467 178.389 175.800 0.203 0.000 1.090 494 F CA 1.064 59.044 58.000 -0.034 0.000 1.293 494 F CB -0.315 38.520 39.000 -0.276 0.000 1.013 494 F HN 0.166 nan 8.300 nan 0.000 0.486 495 E N 1.085 121.578 120.200 0.488 0.000 2.338 495 E HA -0.217 4.130 4.350 -0.005 0.000 0.197 495 E C 1.162 177.866 176.600 0.173 0.000 1.007 495 E CA 1.147 57.753 56.400 0.343 0.000 0.849 495 E CB -0.548 29.258 29.700 0.176 0.000 0.774 495 E HN 0.554 nan 8.360 nan 0.000 0.506 496 Q N 0.328 120.203 119.800 0.126 0.000 2.319 496 Q HA 0.317 4.654 4.340 -0.005 0.000 0.202 496 Q C 0.444 176.483 176.000 0.065 0.000 0.896 496 Q CA -0.177 55.668 55.803 0.071 0.000 0.942 496 Q CB 0.692 29.451 28.738 0.035 0.000 1.083 496 Q HN 0.266 nan 8.270 nan 0.000 0.510 497 I N 2.052 122.682 120.570 0.100 0.000 2.474 497 I HA 0.082 4.249 4.170 -0.005 0.000 0.287 497 I C -0.016 176.150 176.117 0.082 0.000 1.048 497 I CA -0.361 60.988 61.300 0.082 0.000 1.383 497 I CB 0.701 38.761 38.000 0.100 0.000 1.412 497 I HN -0.215 nan 8.210 nan 0.000 0.531 498 K N 7.498 127.929 120.400 0.051 0.000 2.185 498 K HA 0.461 4.778 4.320 -0.005 0.000 0.269 498 K C -2.261 174.359 176.600 0.034 0.000 0.987 498 K CA -2.161 54.150 56.287 0.041 0.000 0.865 498 K CB 0.782 33.296 32.500 0.023 0.000 1.090 498 K HN 0.287 nan 8.250 nan 0.000 0.450 499 P HA 0.054 nan 4.420 nan 0.000 0.269 499 P C 0.207 177.514 177.300 0.010 0.000 1.215 499 P CA -0.401 62.714 63.100 0.024 0.000 0.780 499 P CB 0.514 32.229 31.700 0.026 0.000 0.898 500 V N 0.000 119.916 119.914 0.003 0.000 2.409 500 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 500 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 500 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 500 V HN 0.000 nan 8.190 nan 0.000 0.556