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 1aic_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSHNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.249 176.300 -0.084 0.000 1.140 5 M CA 0.000 55.135 55.300 -0.275 0.000 0.988 5 M CB 0.000 32.320 32.600 -0.467 0.000 1.302 6 F N 0.845 120.794 119.950 -0.001 0.000 2.664 6 F HA 0.414 4.937 4.527 -0.007 0.000 0.303 6 F C 1.395 177.194 175.800 -0.002 0.000 1.092 6 F CA 0.038 58.037 58.000 -0.002 0.000 1.305 6 F CB -0.651 38.348 39.000 -0.001 0.000 1.054 6 F HN 0.097 nan 8.300 nan 0.000 0.565 7 E N 0.806 121.083 120.200 0.127 0.000 2.086 7 E HA -0.247 4.098 4.350 -0.008 0.000 0.200 7 E C 1.586 178.225 176.600 0.064 0.000 1.012 7 E CA 1.562 58.005 56.400 0.073 0.000 0.812 7 E CB -0.241 29.476 29.700 0.028 0.000 0.743 7 E HN 0.266 nan 8.360 nan 0.000 0.453 8 N N 0.402 119.140 118.700 0.062 0.000 2.467 8 N HA 0.060 4.795 4.740 -0.008 0.000 0.278 8 N C -0.792 174.747 175.510 0.048 0.000 1.306 8 N CA -0.087 52.989 53.050 0.044 0.000 0.905 8 N CB 0.296 38.802 38.487 0.031 0.000 1.236 8 N HN 0.050 nan 8.380 nan 0.000 0.509 9 I N 2.070 122.679 120.570 0.065 0.000 2.441 9 I HA 0.035 4.201 4.170 -0.008 0.000 0.287 9 I C 0.695 176.825 176.117 0.022 0.000 1.049 9 I CA -0.209 61.118 61.300 0.045 0.000 1.381 9 I CB 1.328 39.356 38.000 0.046 0.000 1.409 9 I HN 0.140 nan 8.210 nan 0.000 0.523 10 T N 2.758 117.318 114.554 0.010 0.000 2.882 10 T HA 0.371 4.716 4.350 -0.008 0.000 0.287 10 T C 1.236 175.932 174.700 -0.007 0.000 0.992 10 T CA -0.384 61.718 62.100 0.003 0.000 1.076 10 T CB 1.840 70.709 68.868 0.002 0.000 0.961 10 T HN 0.684 nan 8.240 nan 0.000 0.490 11 A N 2.747 125.562 122.820 -0.008 0.000 2.038 11 A HA 0.180 4.496 4.320 -0.008 0.000 0.224 11 A C 1.512 179.084 177.584 -0.019 0.000 1.190 11 A CA 1.702 53.731 52.037 -0.013 0.000 0.668 11 A CB -1.737 17.258 19.000 -0.008 0.000 0.820 11 A HN 2.609 nan 8.150 nan 0.000 0.474 12 A N -1.940 120.868 122.820 -0.021 0.000 2.416 12 A HA 0.157 4.473 4.320 -0.008 0.000 0.679 12 A C -1.280 176.290 177.584 -0.022 0.000 0.152 12 A CA 0.025 52.046 52.037 -0.026 0.000 0.074 12 A CB -2.002 16.978 19.000 -0.033 0.000 3.935 12 A HN 0.845 nan 8.150 nan 0.000 0.542 13 P HA 0.556 nan 4.420 nan 0.000 0.274 13 P C 0.269 177.558 177.300 -0.019 0.000 1.246 13 P CA 0.235 63.324 63.100 -0.019 0.000 0.795 13 P CB 0.649 32.337 31.700 -0.020 0.000 1.006 14 A N 1.140 123.953 122.820 -0.011 0.000 2.520 14 A HA 0.047 4.362 4.320 -0.008 0.000 0.245 14 A C 0.587 178.162 177.584 -0.015 0.000 1.072 14 A CA -0.116 51.916 52.037 -0.007 0.000 0.761 14 A CB -0.514 18.488 19.000 0.004 0.000 1.004 14 A HN 0.641 nan 8.150 nan 0.000 0.499 15 D N 3.860 124.249 120.400 -0.019 0.000 2.390 15 D HA 0.090 4.725 4.640 -0.008 0.000 0.249 15 D C -1.095 175.196 176.300 -0.016 0.000 1.144 15 D CA -1.283 52.698 54.000 -0.031 0.000 0.880 15 D CB 1.108 41.887 40.800 -0.035 0.000 1.182 15 D HN 0.301 nan 8.370 nan 0.000 0.451 16 P HA -0.193 nan 4.420 nan 0.000 0.215 16 P C 1.677 178.984 177.300 0.013 0.000 1.157 16 P CA 0.916 64.013 63.100 -0.004 0.000 0.874 16 P CB 0.399 32.090 31.700 -0.014 0.000 0.790 17 I N -1.205 119.369 120.570 0.008 0.000 2.188 17 I HA -0.117 4.048 4.170 -0.008 0.000 0.237 17 I C 2.634 178.770 176.117 0.031 0.000 1.073 17 I CA 0.726 62.042 61.300 0.027 0.000 1.359 17 I CB -2.025 36.000 38.000 0.041 0.000 1.083 17 I HN -0.128 nan 8.210 nan 0.000 0.412 18 L N 1.393 122.630 121.223 0.023 0.000 1.990 18 L HA -0.154 4.181 4.340 -0.008 0.000 0.213 18 L C 2.583 179.471 176.870 0.029 0.000 1.072 18 L CA 2.269 57.123 54.840 0.023 0.000 0.755 18 L CB -1.808 40.258 42.059 0.012 0.000 0.889 18 L HN 0.328 nan 8.230 nan 0.000 0.432 19 G N -1.288 107.530 108.800 0.029 0.000 2.498 19 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.219 19 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.219 19 G C 1.571 176.511 174.900 0.068 0.000 1.119 19 G CA 0.376 45.500 45.100 0.040 0.000 0.766 19 G HN 0.324 nan 8.290 nan 0.000 0.552 20 L N 0.568 121.838 121.223 0.078 0.000 2.156 20 L HA 0.123 4.458 4.340 -0.008 0.000 0.208 20 L C 2.915 179.871 176.870 0.143 0.000 1.095 20 L CA 1.626 56.544 54.840 0.131 0.000 0.770 20 L CB -0.663 41.469 42.059 0.123 0.000 0.914 20 L HN 0.308 nan 8.230 nan 0.000 0.439 21 A N -0.248 122.620 122.820 0.080 0.000 1.933 21 A HA -0.227 4.088 4.320 -0.008 0.000 0.218 21 A C 1.905 179.563 177.584 0.124 0.000 1.175 21 A CA 1.729 53.810 52.037 0.073 0.000 0.628 21 A CB -0.493 18.528 19.000 0.035 0.000 0.814 21 A HN 0.464 nan 8.150 nan 0.000 0.444 22 D N -0.125 120.330 120.400 0.092 0.000 2.092 22 D HA -0.147 4.489 4.640 -0.008 0.000 0.193 22 D C 1.949 178.301 176.300 0.087 0.000 0.994 22 D CA 1.180 55.225 54.000 0.075 0.000 0.828 22 D CB -0.353 40.480 40.800 0.054 0.000 0.963 22 D HN 0.410 nan 8.370 nan 0.000 0.450 23 L N 0.115 121.416 121.223 0.130 0.000 2.089 23 L HA -0.232 4.103 4.340 -0.008 0.000 0.213 23 L C 2.349 179.337 176.870 0.197 0.000 1.079 23 L CA 1.026 55.975 54.840 0.182 0.000 0.758 23 L CB -0.194 42.019 42.059 0.256 0.000 0.891 23 L HN 0.003 nan 8.230 nan 0.000 0.433 24 F N 0.235 120.128 119.950 -0.095 0.000 2.074 24 F HA -0.172 4.351 4.527 -0.007 0.000 0.293 24 F C 2.779 178.426 175.800 -0.255 0.000 1.116 24 F CA 1.633 59.346 58.000 -0.478 0.000 1.212 24 F CB -0.424 38.181 39.000 -0.658 0.000 0.998 24 F HN -0.089 nan 8.300 nan 0.000 0.471 25 R N 0.968 121.372 120.500 -0.160 0.000 2.097 25 R HA -0.202 4.133 4.340 -0.008 0.000 0.236 25 R C 2.102 178.267 176.300 -0.225 0.000 1.135 25 R CA 1.837 57.805 56.100 -0.221 0.000 0.934 25 R CB -1.087 29.202 30.300 -0.018 0.000 0.846 25 R HN 0.368 nan 8.270 nan 0.000 0.431 26 A N 1.452 124.208 122.820 -0.108 0.000 2.259 26 A HA -0.136 4.180 4.320 -0.008 0.000 0.212 26 A C 1.575 179.118 177.584 -0.069 0.000 1.178 26 A CA 1.463 53.461 52.037 -0.065 0.000 0.734 26 A CB -0.483 18.510 19.000 -0.012 0.000 0.774 26 A HN 0.758 nan 8.150 nan 0.000 0.481 27 D N 0.897 121.225 120.400 -0.120 0.000 2.333 27 D HA -0.152 4.484 4.640 -0.008 0.000 0.208 27 D C 0.312 176.561 176.300 -0.085 0.000 0.984 27 D CA 0.829 54.798 54.000 -0.052 0.000 0.873 27 D CB -0.483 40.337 40.800 0.033 0.000 0.935 27 D HN 0.543 nan 8.370 nan 0.000 0.521 28 E N 0.399 120.506 120.200 -0.156 0.000 2.122 28 E HA -0.306 4.039 4.350 -0.008 0.000 0.198 28 E C -0.249 176.298 176.600 -0.088 0.000 1.352 28 E CA 0.549 56.869 56.400 -0.133 0.000 0.705 28 E CB -2.052 27.596 29.700 -0.087 0.000 1.084 28 E HN 0.287 nan 8.360 nan 0.000 0.337 29 R N 0.920 121.363 120.500 -0.094 0.000 2.528 29 R HA 0.379 4.715 4.340 -0.008 0.000 0.271 29 R C -1.336 174.938 176.300 -0.044 0.000 1.056 29 R CA -1.519 54.559 56.100 -0.038 0.000 1.117 29 R CB 0.254 30.563 30.300 0.015 0.000 1.085 29 R HN -0.054 nan 8.270 nan 0.000 0.530 30 P HA -0.126 nan 4.420 nan 0.000 0.218 30 P C 0.085 177.397 177.300 0.021 0.000 1.073 30 P CA 1.329 64.430 63.100 0.002 0.000 0.944 30 P CB -0.098 31.611 31.700 0.015 0.000 0.572 31 G N -0.308 108.522 108.800 0.050 0.000 3.318 31 G HA2 -0.025 3.930 3.960 -0.008 0.000 0.230 31 G HA3 -0.025 3.930 3.960 -0.008 0.000 0.230 31 G C 0.068 175.037 174.900 0.114 0.000 1.317 31 G CA -0.237 44.905 45.100 0.071 0.000 1.197 31 G HN 0.473 nan 8.290 nan 0.000 0.514 32 K N -0.265 120.215 120.400 0.133 0.000 2.494 32 K HA 0.223 4.538 4.320 -0.008 0.000 0.273 32 K C -0.603 176.186 176.600 0.315 0.000 0.970 32 K CA 0.246 56.681 56.287 0.248 0.000 0.963 32 K CB 0.816 33.431 32.500 0.191 0.000 0.913 32 K HN 0.078 nan 8.250 nan 0.000 0.502 33 I N 1.412 122.203 120.570 0.367 0.000 2.533 33 I HA 0.140 4.306 4.170 -0.008 0.000 0.290 33 I C -0.913 175.280 176.117 0.126 0.000 1.056 33 I CA -1.039 60.388 61.300 0.212 0.000 1.057 33 I CB 2.008 40.092 38.000 0.140 0.000 1.240 33 I HN 0.663 nan 8.210 nan 0.000 0.423 34 N N 6.692 125.288 118.700 -0.173 0.000 2.511 34 N HA 0.424 5.159 4.740 -0.008 0.000 0.249 34 N C -0.415 174.974 175.510 -0.202 0.000 0.971 34 N CA -0.301 52.487 53.050 -0.437 0.000 0.938 34 N CB 1.220 39.040 38.487 -1.111 0.000 1.131 34 N HN 0.604 nan 8.380 nan 0.000 0.505 35 L N 1.922 123.105 121.223 -0.066 0.000 2.769 35 L HA 0.395 4.731 4.340 -0.008 0.000 0.240 35 L C 1.657 178.532 176.870 0.008 0.000 1.163 35 L CA -0.149 54.667 54.840 -0.039 0.000 0.962 35 L CB 0.728 42.772 42.059 -0.024 0.000 1.258 35 L HN 0.585 nan 8.230 nan 0.000 0.513 36 G N 0.595 109.388 108.800 -0.011 0.000 3.141 36 G HA2 0.161 4.116 3.960 -0.008 0.000 0.218 36 G HA3 0.161 4.116 3.960 -0.008 0.000 0.218 36 G C 0.813 175.727 174.900 0.023 0.000 1.170 36 G CA -0.297 44.821 45.100 0.029 0.000 0.769 36 G HN 0.320 nan 8.290 nan 0.000 0.546 37 I N -2.627 117.940 120.570 -0.004 0.000 3.004 37 I HA 0.636 4.802 4.170 -0.008 0.000 0.287 37 I C 0.836 177.033 176.117 0.133 0.000 1.144 37 I CA -0.402 60.902 61.300 0.007 0.000 1.353 37 I CB 1.469 39.432 38.000 -0.062 0.000 1.417 37 I HN -0.094 nan 8.210 nan 0.000 0.602 38 G N 3.792 112.675 108.800 0.138 0.000 4.432 38 G HA2 0.490 4.445 3.960 -0.008 0.000 0.294 38 G HA3 0.490 4.445 3.960 -0.008 0.000 0.294 38 G C -0.520 174.567 174.900 0.312 0.000 1.141 38 G CA -0.025 45.267 45.100 0.320 0.000 0.895 38 G HN 0.442 nan 8.290 nan 0.000 0.548 39 V N -0.048 119.948 119.914 0.136 0.000 3.102 39 V HA 0.584 4.699 4.120 -0.008 0.000 0.312 39 V C -1.099 175.096 176.094 0.168 0.000 1.135 39 V CA -1.287 61.019 62.300 0.010 0.000 1.022 39 V CB 2.566 34.171 31.823 -0.363 0.000 1.056 39 V HN 0.343 nan 8.190 nan 0.000 0.436 40 Y N 3.771 124.198 120.300 0.212 0.000 2.301 40 Y HA 0.540 5.085 4.550 -0.008 0.000 0.328 40 Y C -0.021 175.948 175.900 0.115 0.000 1.242 40 Y CA 0.086 58.310 58.100 0.205 0.000 1.323 40 Y CB 0.769 39.446 38.460 0.362 0.000 1.266 40 Y HN 0.464 nan 8.280 nan 0.000 0.527 41 K N 4.236 124.196 120.400 -0.734 0.000 2.468 41 K HA 0.207 4.522 4.320 -0.008 0.000 0.252 41 K C -1.488 174.649 176.600 -0.772 0.000 0.932 41 K CA -0.640 55.370 56.287 -0.462 0.000 0.794 41 K CB 1.365 33.693 32.500 -0.286 0.000 1.241 41 K HN 0.956 nan 8.250 nan 0.000 0.428 42 D N 0.624 120.806 120.400 -0.363 0.000 2.478 42 D HA 0.026 4.662 4.640 -0.008 0.000 0.269 42 D C 0.922 177.142 176.300 -0.133 0.000 1.232 42 D CA -0.227 53.651 54.000 -0.204 0.000 1.059 42 D CB 0.485 41.309 40.800 0.039 0.000 1.104 42 D HN 0.629 nan 8.370 nan 0.000 0.566 43 E N -1.428 118.741 120.200 -0.052 0.000 2.219 43 E HA -0.236 4.110 4.350 -0.008 0.000 0.198 43 E C 1.430 178.014 176.600 -0.027 0.000 0.998 43 E CA 1.815 58.196 56.400 -0.033 0.000 0.818 43 E CB -0.070 29.629 29.700 -0.002 0.000 0.741 43 E HN 0.634 nan 8.360 nan 0.000 0.477 44 T N -3.974 110.569 114.554 -0.018 0.000 3.065 44 T HA 0.228 4.574 4.350 -0.008 0.000 0.252 44 T C 1.261 175.951 174.700 -0.016 0.000 1.099 44 T CA 0.645 62.740 62.100 -0.008 0.000 1.063 44 T CB 0.691 69.563 68.868 0.006 0.000 0.948 44 T HN 0.279 nan 8.240 nan 0.000 0.506 45 G N 1.694 110.470 108.800 -0.040 0.000 2.135 45 G HA2 -0.127 3.829 3.960 -0.008 0.000 0.183 45 G HA3 -0.127 3.829 3.960 -0.008 0.000 0.183 45 G C -0.232 174.646 174.900 -0.036 0.000 1.004 45 G CA 0.012 45.085 45.100 -0.045 0.000 0.677 45 G HN 0.960 nan 8.290 nan 0.000 0.512 46 K N -1.151 119.233 120.400 -0.026 0.000 2.433 46 K HA 0.788 5.103 4.320 -0.008 0.000 0.252 46 K C -0.890 175.724 176.600 0.024 0.000 1.015 46 K CA -0.890 55.397 56.287 0.001 0.000 0.860 46 K CB 1.603 34.117 32.500 0.022 0.000 1.359 46 K HN -0.008 nan 8.250 nan 0.000 0.452 47 T N 3.057 117.645 114.554 0.056 0.000 3.254 47 T HA 0.279 4.625 4.350 -0.008 0.000 0.385 47 T C -2.309 172.485 174.700 0.157 0.000 1.528 47 T CA -1.110 61.069 62.100 0.132 0.000 1.212 47 T CB 0.313 69.238 68.868 0.094 0.000 1.145 47 T HN 0.457 nan 8.240 nan 0.000 0.631 48 P HA 0.357 nan 4.420 nan 0.000 0.275 48 P C -0.620 176.769 177.300 0.148 0.000 1.266 48 P CA -0.672 62.508 63.100 0.134 0.000 0.793 48 P CB 0.564 32.336 31.700 0.119 0.000 1.074 49 V N 1.252 121.235 119.914 0.116 0.000 2.407 49 V HA 0.121 4.236 4.120 -0.008 0.000 0.278 49 V C 0.540 176.694 176.094 0.100 0.000 1.037 49 V CA -0.741 61.625 62.300 0.110 0.000 0.900 49 V CB 0.731 32.610 31.823 0.092 0.000 0.983 49 V HN 0.367 nan 8.190 nan 0.000 0.459 50 L N 4.333 125.619 121.223 0.105 0.000 2.506 50 L HA 0.039 4.375 4.340 -0.008 0.000 0.281 50 L C 1.786 178.706 176.870 0.083 0.000 1.228 50 L CA 1.146 56.044 54.840 0.098 0.000 0.850 50 L CB 0.531 42.664 42.059 0.124 0.000 1.110 50 L HN 0.806 nan 8.230 nan 0.000 0.496 51 T N -0.100 114.496 114.554 0.069 0.000 2.777 51 T HA -0.143 4.203 4.350 -0.008 0.000 0.266 51 T C 1.819 176.556 174.700 0.062 0.000 1.040 51 T CA 1.599 63.733 62.100 0.057 0.000 1.141 51 T CB -0.082 68.812 68.868 0.042 0.000 0.868 51 T HN 0.858 nan 8.240 nan 0.000 0.444 52 S N 1.084 116.832 115.700 0.080 0.000 2.419 52 S HA -0.061 4.405 4.470 -0.008 0.000 0.233 52 S C 2.114 176.752 174.600 0.064 0.000 1.016 52 S CA 0.666 58.914 58.200 0.081 0.000 0.974 52 S CB -0.790 62.491 63.200 0.134 0.000 0.786 52 S HN 0.282 nan 8.310 nan 0.000 0.492 53 V N 1.837 121.796 119.914 0.075 0.000 2.283 53 V HA -0.075 4.041 4.120 -0.008 0.000 0.243 53 V C 2.719 178.836 176.094 0.039 0.000 1.039 53 V CA 2.001 64.331 62.300 0.049 0.000 1.016 53 V CB -0.694 31.172 31.823 0.072 0.000 0.650 53 V HN 0.366 nan 8.190 nan 0.000 0.449 54 K N 0.271 120.704 120.400 0.056 0.000 2.160 54 K HA -0.197 4.119 4.320 -0.008 0.000 0.206 54 K C 2.067 178.701 176.600 0.057 0.000 1.047 54 K CA 1.554 57.877 56.287 0.059 0.000 0.930 54 K CB -0.183 32.352 32.500 0.058 0.000 0.720 54 K HN 0.411 nan 8.250 nan 0.000 0.450 55 K N -1.024 119.406 120.400 0.050 0.000 2.155 55 K HA 0.003 4.319 4.320 -0.008 0.000 0.203 55 K C 1.979 178.615 176.600 0.060 0.000 1.052 55 K CA 1.033 57.351 56.287 0.053 0.000 0.948 55 K CB 0.050 32.573 32.500 0.038 0.000 0.728 55 K HN 0.136 nan 8.250 nan 0.000 0.448 56 A N 1.522 124.360 122.820 0.029 0.000 2.021 56 A HA -0.092 4.223 4.320 -0.008 0.000 0.216 56 A C 1.715 179.346 177.584 0.077 0.000 1.163 56 A CA 0.854 52.903 52.037 0.021 0.000 0.676 56 A CB -0.125 18.838 19.000 -0.062 0.000 0.818 56 A HN 0.219 nan 8.150 nan 0.000 0.453 57 E N -0.710 119.524 120.200 0.056 0.000 2.204 57 E HA -0.226 4.119 4.350 -0.008 0.000 0.194 57 E C 2.060 178.727 176.600 0.112 0.000 0.989 57 E CA 1.262 57.722 56.400 0.100 0.000 0.824 57 E CB -0.019 29.760 29.700 0.132 0.000 0.756 57 E HN 0.685 nan 8.360 nan 0.000 0.477 58 Q N 0.040 119.902 119.800 0.104 0.000 2.163 58 Q HA -0.151 4.185 4.340 -0.008 0.000 0.198 58 Q C 1.737 177.791 176.000 0.091 0.000 0.954 58 Q CA 1.025 56.877 55.803 0.082 0.000 0.851 58 Q CB -0.339 28.443 28.738 0.072 0.000 0.928 58 Q HN 0.370 nan 8.270 nan 0.000 0.459 59 Y N 0.188 120.490 120.300 0.004 0.000 2.165 59 Y HA -0.196 4.350 4.550 -0.007 0.000 0.286 59 Y C 1.531 177.429 175.900 -0.003 0.000 1.155 59 Y CA 1.857 59.955 58.100 -0.003 0.000 1.164 59 Y CB -0.065 38.389 38.460 -0.010 0.000 0.978 59 Y HN 0.140 nan 8.280 nan 0.000 0.513 60 L N -0.704 120.593 121.223 0.124 0.000 2.027 60 L HA -0.225 4.110 4.340 -0.008 0.000 0.206 60 L C 2.569 179.424 176.870 -0.025 0.000 1.074 60 L CA 1.075 55.940 54.840 0.042 0.000 0.745 60 L CB -0.834 41.285 42.059 0.099 0.000 0.898 60 L HN 0.308 nan 8.230 nan 0.000 0.433 61 L N 0.177 121.407 121.223 0.011 0.000 2.010 61 L HA -0.322 4.014 4.340 -0.008 0.000 0.219 61 L C 2.555 179.391 176.870 -0.057 0.000 1.077 61 L CA 1.917 56.750 54.840 -0.012 0.000 0.773 61 L CB -0.268 41.793 42.059 0.003 0.000 0.892 61 L HN 0.394 nan 8.230 nan 0.000 0.436 62 E N -0.916 119.227 120.200 -0.094 0.000 2.208 62 E HA -0.169 4.177 4.350 -0.008 0.000 0.193 62 E C 1.566 178.063 176.600 -0.173 0.000 0.988 62 E CA 1.238 57.564 56.400 -0.124 0.000 0.828 62 E CB 0.055 29.673 29.700 -0.137 0.000 0.763 62 E HN 0.572 nan 8.360 nan 0.000 0.478 63 N N -0.184 118.367 118.700 -0.249 0.000 2.414 63 N HA 0.020 4.756 4.740 -0.008 0.000 0.177 63 N C 0.089 175.518 175.510 -0.135 0.000 1.062 63 N CA -0.010 52.892 53.050 -0.248 0.000 0.890 63 N CB 0.599 38.804 38.487 -0.471 0.000 1.070 63 N HN 0.032 nan 8.380 nan 0.000 0.454 67 T N 0.506 115.041 114.554 -0.032 0.000 2.886 67 T HA 0.505 4.851 4.350 -0.008 0.000 0.330 67 T C -1.665 173.009 174.700 -0.043 0.000 1.488 67 T CA -0.638 61.440 62.100 -0.038 0.000 1.054 67 T CB 1.959 70.808 68.868 -0.031 0.000 1.348 67 T HN 0.089 nan 8.240 nan 0.000 0.489 68 K N 2.284 122.646 120.400 -0.063 0.000 2.726 68 K HA 0.227 4.542 4.320 -0.008 0.000 0.209 68 K C 0.172 176.697 176.600 -0.125 0.000 1.082 68 K CA -0.546 55.694 56.287 -0.079 0.000 1.081 68 K CB 0.178 32.627 32.500 -0.084 0.000 0.830 68 K HN 0.385 nan 8.250 nan 0.000 0.470 69 N N 0.894 119.534 118.700 -0.100 0.000 2.479 69 N HA -0.061 4.674 4.740 -0.008 0.000 0.257 69 N C -0.434 175.045 175.510 -0.051 0.000 1.232 69 N CA 0.164 53.144 53.050 -0.117 0.000 0.920 69 N CB 0.294 38.760 38.487 -0.034 0.000 1.105 69 N HN -0.048 nan 8.380 nan 0.000 0.444 70 Y N 1.116 121.414 120.300 -0.002 0.000 2.960 70 Y HA -0.069 4.476 4.550 -0.008 0.000 0.345 70 Y C 0.784 176.684 175.900 -0.000 0.000 1.277 70 Y CA 0.552 58.652 58.100 -0.001 0.000 1.508 70 Y CB 0.163 38.623 38.460 -0.000 0.000 1.317 70 Y HN 0.303 nan 8.280 nan 0.000 0.639 71 L N 1.868 123.215 121.223 0.206 0.000 2.379 71 L HA 0.470 4.805 4.340 -0.008 0.000 0.269 71 L C 1.137 178.055 176.870 0.080 0.000 1.084 71 L CA -0.737 54.166 54.840 0.106 0.000 0.802 71 L CB 0.786 42.886 42.059 0.068 0.000 1.175 71 L HN 0.830 nan 8.230 nan 0.000 0.448 72 G N 0.983 109.812 108.800 0.050 0.000 2.732 72 G HA2 0.084 4.039 3.960 -0.008 0.000 0.244 72 G HA3 0.084 4.039 3.960 -0.008 0.000 0.244 72 G C 0.927 175.832 174.900 0.009 0.000 1.226 72 G CA -0.364 44.748 45.100 0.020 0.000 0.860 72 G HN 0.697 nan 8.290 nan 0.000 0.583 73 I N 0.217 120.768 120.570 -0.032 0.000 2.493 73 I HA -0.103 4.063 4.170 -0.008 0.000 0.254 73 I C 1.715 177.827 176.117 -0.007 0.000 1.160 73 I CA 1.297 62.561 61.300 -0.060 0.000 1.445 73 I CB -0.049 37.871 38.000 -0.133 0.000 1.086 73 I HN 0.570 nan 8.210 nan 0.000 0.433 74 D N 0.150 120.570 120.400 0.033 0.000 2.349 74 D HA 0.184 4.819 4.640 -0.008 0.000 0.214 74 D C 1.121 177.512 176.300 0.151 0.000 1.063 74 D CA 0.699 54.781 54.000 0.136 0.000 0.847 74 D CB 0.100 41.051 40.800 0.252 0.000 0.933 74 D HN 0.322 nan 8.370 nan 0.000 0.513 75 G N 1.169 110.025 108.800 0.093 0.000 2.499 75 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.232 75 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.232 75 G C -0.513 174.426 174.900 0.065 0.000 1.251 75 G CA -0.272 44.862 45.100 0.056 0.000 0.917 75 G HN 0.288 nan 8.290 nan 0.000 0.580 76 I N 3.274 123.872 120.570 0.046 0.000 2.396 76 I HA 0.233 4.398 4.170 -0.008 0.000 0.289 76 I C -0.901 175.296 176.117 0.133 0.000 1.056 76 I CA -1.675 59.666 61.300 0.068 0.000 1.365 76 I CB 1.822 39.837 38.000 0.024 0.000 1.407 76 I HN 0.304 nan 8.210 nan 0.000 0.509 77 P HA -0.214 nan 4.420 nan 0.000 0.213 77 P C 0.968 178.305 177.300 0.062 0.000 1.176 77 P CA 1.481 64.628 63.100 0.078 0.000 0.919 77 P CB 0.183 31.915 31.700 0.053 0.000 0.791 78 E N -1.343 118.883 120.200 0.042 0.000 2.153 78 E HA -0.163 4.183 4.350 -0.008 0.000 0.194 78 E C 1.796 178.390 176.600 -0.010 0.000 0.988 78 E CA 0.649 57.050 56.400 0.003 0.000 0.811 78 E CB -1.435 28.257 29.700 -0.014 0.000 0.746 78 E HN 0.237 nan 8.360 nan 0.000 0.466 79 F N 1.658 121.548 119.950 -0.099 0.000 2.063 79 F HA -0.207 4.316 4.527 -0.007 0.000 0.298 79 F C 2.261 178.010 175.800 -0.086 0.000 1.109 79 F CA 2.225 60.143 58.000 -0.137 0.000 1.212 79 F CB -0.803 38.116 39.000 -0.135 0.000 0.973 79 F HN 0.093 nan 8.300 nan 0.000 0.480 80 G N 0.051 108.848 108.800 -0.006 0.000 2.440 80 G HA2 -0.261 3.695 3.960 -0.008 0.000 0.218 80 G HA3 -0.261 3.695 3.960 -0.008 0.000 0.218 80 G C 1.768 176.586 174.900 -0.137 0.000 1.154 80 G CA 0.906 45.959 45.100 -0.078 0.000 0.767 80 G HN 0.385 nan 8.290 nan 0.000 0.552 81 R N -0.398 120.048 120.500 -0.090 0.000 2.083 81 R HA -0.092 4.244 4.340 -0.008 0.000 0.237 81 R C 2.677 178.905 176.300 -0.121 0.000 1.137 81 R CA 1.506 57.558 56.100 -0.080 0.000 0.951 81 R CB -0.940 29.330 30.300 -0.051 0.000 0.851 81 R HN 0.386 nan 8.270 nan 0.000 0.434 82 C N -0.048 119.149 119.300 -0.171 0.000 2.425 82 C HA -0.094 4.361 4.460 -0.008 0.000 0.277 82 C C 3.095 177.945 174.990 -0.233 0.000 1.280 82 C CA 1.427 60.331 59.018 -0.191 0.000 1.744 82 C CB -0.909 26.686 27.740 -0.242 0.000 1.989 82 C HN 0.663 nan 8.230 nan 0.000 0.491 83 T N -1.117 113.232 114.554 -0.343 0.000 2.985 83 T HA -0.123 4.222 4.350 -0.008 0.000 0.266 83 T C 1.675 176.199 174.700 -0.292 0.000 1.076 83 T CA 1.301 63.219 62.100 -0.304 0.000 1.135 83 T CB -0.278 68.367 68.868 -0.371 0.000 0.890 83 T HN 0.641 nan 8.240 nan 0.000 0.480 84 Q N 0.511 120.174 119.800 -0.228 0.000 2.050 84 Q HA -0.089 4.247 4.340 -0.008 0.000 0.202 84 Q C 2.446 178.370 176.000 -0.126 0.000 0.980 84 Q CA 1.937 57.636 55.803 -0.173 0.000 0.840 84 Q CB -0.080 28.652 28.738 -0.011 0.000 0.898 84 Q HN 0.713 nan 8.270 nan 0.000 0.424 85 E N 0.250 120.401 120.200 -0.082 0.000 2.110 85 E HA -0.208 4.138 4.350 -0.008 0.000 0.193 85 E C 1.923 178.473 176.600 -0.083 0.000 0.988 85 E CA 0.708 57.081 56.400 -0.045 0.000 0.804 85 E CB -0.073 29.606 29.700 -0.035 0.000 0.745 85 E HN 0.160 nan 8.360 nan 0.000 0.458 86 L N 0.628 121.773 121.223 -0.130 0.000 2.083 86 L HA -0.168 4.168 4.340 -0.008 0.000 0.209 86 L C 2.039 178.755 176.870 -0.257 0.000 1.083 86 L CA 1.342 56.101 54.840 -0.135 0.000 0.752 86 L CB -0.281 41.718 42.059 -0.099 0.000 0.899 86 L HN 0.124 nan 8.230 nan 0.000 0.433 87 L N -2.132 118.831 121.223 -0.434 0.000 2.068 87 L HA -0.049 4.286 4.340 -0.008 0.000 0.204 87 L C 1.810 178.392 176.870 -0.480 0.000 1.076 87 L CA 1.671 56.092 54.840 -0.699 0.000 0.753 87 L CB -0.852 40.531 42.059 -1.128 0.000 0.910 87 L HN 0.154 nan 8.230 nan 0.000 0.439 88 F N -0.534 119.322 119.950 -0.156 0.000 2.678 88 F HA 0.552 5.074 4.527 -0.008 0.000 0.305 88 F C 1.278 177.030 175.800 -0.080 0.000 1.090 88 F CA -0.217 57.715 58.000 -0.113 0.000 1.272 88 F CB -0.708 38.235 39.000 -0.096 0.000 1.060 88 F HN 0.086 nan 8.300 nan 0.000 0.576 89 G N 0.854 109.695 108.800 0.069 0.000 2.716 89 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.686 89 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.686 89 G C 0.579 175.503 174.900 0.040 0.000 1.337 89 G CA -0.190 44.933 45.100 0.038 0.000 0.829 89 G HN 0.266 nan 8.290 nan 0.000 0.599 90 K N 0.316 120.727 120.400 0.019 0.000 2.147 90 K HA -0.005 4.310 4.320 -0.008 0.000 0.205 90 K C 2.197 178.805 176.600 0.014 0.000 1.049 90 K CA 1.929 58.225 56.287 0.014 0.000 0.936 90 K CB -0.280 32.224 32.500 0.006 0.000 0.722 90 K HN 0.899 nan 8.250 nan 0.000 0.446 91 G N 0.065 108.873 108.800 0.013 0.000 3.605 91 G HA2 0.031 3.987 3.960 -0.008 0.000 0.277 91 G HA3 0.031 3.987 3.960 -0.008 0.000 0.277 91 G C -0.381 174.519 174.900 0.000 0.000 1.093 91 G CA -0.367 44.736 45.100 0.005 0.000 0.821 91 G HN 0.122 nan 8.290 nan 0.000 0.532 92 S N 0.192 115.897 115.700 0.007 0.000 2.549 92 S HA 0.363 4.829 4.470 -0.008 0.000 0.286 92 S C 1.918 176.489 174.600 -0.047 0.000 1.314 92 S CA 0.224 58.411 58.200 -0.021 0.000 1.062 92 S CB 0.883 64.072 63.200 -0.019 0.000 0.865 92 S HN 0.531 nan 8.310 nan 0.000 0.498 93 A N 5.196 127.979 122.820 -0.062 0.000 1.948 93 A HA -0.100 4.215 4.320 -0.008 0.000 0.220 93 A C 1.943 179.471 177.584 -0.093 0.000 1.177 93 A CA 1.561 53.560 52.037 -0.063 0.000 0.636 93 A CB -0.734 18.230 19.000 -0.061 0.000 0.815 93 A HN 0.799 nan 8.150 nan 0.000 0.449 94 L N -0.451 120.671 121.223 -0.169 0.000 2.129 94 L HA -0.206 4.129 4.340 -0.008 0.000 0.212 94 L C 2.286 179.081 176.870 -0.126 0.000 1.087 94 L CA 1.613 56.319 54.840 -0.223 0.000 0.757 94 L CB -0.448 41.296 42.059 -0.525 0.000 0.896 94 L HN 0.446 nan 8.230 nan 0.000 0.434 95 I N -1.514 119.013 120.570 -0.072 0.000 2.429 95 I HA -0.153 4.012 4.170 -0.008 0.000 0.247 95 I C 1.905 178.008 176.117 -0.023 0.000 1.099 95 I CA 0.894 62.183 61.300 -0.018 0.000 1.422 95 I CB -0.324 37.688 38.000 0.019 0.000 1.112 95 I HN 0.275 nan 8.210 nan 0.000 0.430 96 N N 0.960 119.645 118.700 -0.026 0.000 2.188 96 N HA -0.160 4.575 4.740 -0.008 0.000 0.184 96 N C 0.632 176.130 175.510 -0.021 0.000 1.018 96 N CA 1.014 54.052 53.050 -0.019 0.000 0.858 96 N CB 0.030 38.506 38.487 -0.018 0.000 0.989 96 N HN 0.254 nan 8.380 nan 0.000 0.426 97 D N 0.800 121.182 120.400 -0.030 0.000 2.336 97 D HA -0.014 4.622 4.640 -0.008 0.000 0.229 97 D C 0.183 176.468 176.300 -0.024 0.000 1.061 97 D CA 0.369 54.354 54.000 -0.026 0.000 0.875 97 D CB 0.040 40.820 40.800 -0.032 0.000 0.904 97 D HN -0.026 nan 8.370 nan 0.000 0.525 98 K N 0.878 121.263 120.400 -0.026 0.000 3.148 98 K HA -0.235 4.080 4.320 -0.008 0.000 0.267 98 K C 0.175 176.758 176.600 -0.029 0.000 0.996 98 K CA 0.222 56.495 56.287 -0.023 0.000 0.737 98 K CB -1.048 31.445 32.500 -0.011 0.000 1.308 98 K HN 0.331 nan 8.250 nan 0.000 0.470 99 R N -1.141 119.332 120.500 -0.045 0.000 2.334 99 R HA 0.162 4.498 4.340 -0.008 0.000 0.216 99 R C 0.744 177.013 176.300 -0.052 0.000 0.905 99 R CA 0.757 56.829 56.100 -0.046 0.000 1.064 99 R CB 0.693 30.956 30.300 -0.063 0.000 1.046 99 R HN 0.288 nan 8.270 nan 0.000 0.508 100 A N 1.300 124.086 122.820 -0.056 0.000 2.401 100 A HA 0.701 5.016 4.320 -0.008 0.000 0.310 100 A C -0.751 176.756 177.584 -0.128 0.000 1.075 100 A CA -0.787 51.221 52.037 -0.048 0.000 0.746 100 A CB 1.571 20.614 19.000 0.071 0.000 1.277 100 A HN -0.041 nan 8.150 nan 0.000 0.425 101 R N 0.942 121.282 120.500 -0.266 0.000 2.513 101 R HA 0.625 4.961 4.340 -0.008 0.000 0.301 101 R C -1.251 174.688 176.300 -0.600 0.000 0.968 101 R CA -0.341 55.413 56.100 -0.576 0.000 0.872 101 R CB 1.677 31.310 30.300 -1.112 0.000 1.177 101 R HN 0.731 nan 8.270 nan 0.000 0.444 102 T N 1.400 115.720 114.554 -0.391 0.000 2.797 102 T HA 0.645 4.991 4.350 -0.008 0.000 0.279 102 T C -0.469 174.292 174.700 0.102 0.000 0.991 102 T CA -0.551 61.466 62.100 -0.138 0.000 0.979 102 T CB 1.765 70.592 68.868 -0.068 0.000 0.943 102 T HN 0.580 nan 8.240 nan 0.000 0.444 103 A N 3.125 126.110 122.820 0.274 0.000 2.304 103 A HA 0.601 4.917 4.320 -0.008 0.000 0.323 103 A C 0.016 177.770 177.584 0.283 0.000 1.195 103 A CA -0.768 51.504 52.037 0.391 0.000 0.826 103 A CB 0.836 20.086 19.000 0.416 0.000 1.184 103 A HN 0.799 nan 8.150 nan 0.000 0.496 104 Q N 1.649 121.607 119.800 0.263 0.000 2.314 104 Q HA 0.471 4.806 4.340 -0.008 0.000 0.258 104 Q C -0.149 175.923 176.000 0.119 0.000 0.954 104 Q CA 0.211 56.133 55.803 0.199 0.000 0.890 104 Q CB 0.581 29.320 28.738 0.002 0.000 1.210 104 Q HN 0.825 nan 8.270 nan 0.000 0.410 105 T N 0.394 114.987 114.554 0.065 0.000 2.901 105 T HA 0.549 4.894 4.350 -0.008 0.000 0.293 105 T C -2.701 171.905 174.700 -0.156 0.000 1.084 105 T CA -2.064 60.040 62.100 0.007 0.000 1.008 105 T CB 1.682 70.600 68.868 0.083 0.000 1.170 105 T HN 0.504 nan 8.240 nan 0.000 0.509 106 P HA 0.373 nan 4.420 nan 0.000 0.259 106 P C 0.760 177.981 177.300 -0.132 0.000 1.635 106 P CA 0.860 63.802 63.100 -0.264 0.000 1.199 106 P CB -0.717 30.754 31.700 -0.382 0.000 1.850 107 G N 2.506 111.263 108.800 -0.071 0.000 2.757 107 G HA2 -0.103 3.853 3.960 -0.008 0.000 0.638 107 G HA3 -0.103 3.853 3.960 -0.008 0.000 0.638 107 G C 0.850 175.740 174.900 -0.016 0.000 1.344 107 G CA -0.489 44.593 45.100 -0.030 0.000 0.855 107 G HN 0.411 nan 8.290 nan 0.000 0.537 108 G N -1.356 107.425 108.800 -0.032 0.000 2.421 108 G HA2 0.127 4.082 3.960 -0.008 0.000 0.217 108 G HA3 0.127 4.082 3.960 -0.008 0.000 0.217 108 G C 1.852 176.762 174.900 0.017 0.000 1.143 108 G CA 2.336 47.414 45.100 -0.036 0.000 0.784 108 G HN 1.339 nan 8.290 nan 0.000 0.541 109 T N 1.092 115.676 114.554 0.051 0.000 2.720 109 T HA -0.074 4.272 4.350 -0.008 0.000 0.268 109 T C 2.491 177.226 174.700 0.057 0.000 1.037 109 T CA 1.405 63.580 62.100 0.126 0.000 1.144 109 T CB -0.522 68.446 68.868 0.167 0.000 0.864 109 T HN 0.329 nan 8.240 nan 0.000 0.444 110 G N 1.114 109.926 108.800 0.022 0.000 2.408 110 G HA2 -0.002 3.953 3.960 -0.008 0.000 0.217 110 G HA3 -0.002 3.953 3.960 -0.008 0.000 0.217 110 G C 1.853 176.789 174.900 0.061 0.000 1.150 110 G CA 0.798 45.904 45.100 0.009 0.000 0.776 110 G HN 0.590 nan 8.290 nan 0.000 0.542 111 A N 0.193 123.049 122.820 0.060 0.000 1.940 111 A HA 0.043 4.358 4.320 -0.008 0.000 0.219 111 A C 2.312 179.957 177.584 0.102 0.000 1.176 111 A CA 1.430 53.522 52.037 0.091 0.000 0.631 111 A CB -0.319 18.727 19.000 0.077 0.000 0.814 111 A HN 0.325 nan 8.150 nan 0.000 0.446 112 L N -1.011 120.259 121.223 0.078 0.000 2.131 112 L HA 0.053 4.389 4.340 -0.008 0.000 0.206 112 L C 2.411 179.254 176.870 -0.046 0.000 1.087 112 L CA 1.807 56.674 54.840 0.046 0.000 0.767 112 L CB -0.855 41.230 42.059 0.042 0.000 0.917 112 L HN 0.441 nan 8.230 nan 0.000 0.441 113 R N -0.670 119.808 120.500 -0.036 0.000 2.066 113 R HA -0.088 4.247 4.340 -0.008 0.000 0.232 113 R C 2.152 178.493 176.300 0.069 0.000 1.131 113 R CA 1.694 57.779 56.100 -0.025 0.000 0.955 113 R CB -0.978 29.322 30.300 -0.001 0.000 0.851 113 R HN 0.150 nan 8.270 nan 0.000 0.432 114 V N 0.931 120.918 119.914 0.121 0.000 2.392 114 V HA -0.244 3.871 4.120 -0.008 0.000 0.249 114 V C 2.281 178.489 176.094 0.190 0.000 1.059 114 V CA 1.989 64.382 62.300 0.154 0.000 1.051 114 V CB -0.826 31.102 31.823 0.175 0.000 0.658 114 V HN 0.563 nan 8.190 nan 0.000 0.455 115 A N -0.388 122.549 122.820 0.196 0.000 1.897 115 A HA -0.027 4.288 4.320 -0.008 0.000 0.215 115 A C 2.427 180.220 177.584 0.348 0.000 1.181 115 A CA 1.792 53.998 52.037 0.281 0.000 0.620 115 A CB -0.728 18.434 19.000 0.269 0.000 0.821 115 A HN 0.555 nan 8.150 nan 0.000 0.443 116 A N 0.042 123.020 122.820 0.263 0.000 1.877 116 A HA -0.203 4.113 4.320 -0.008 0.000 0.216 116 A C 1.809 179.509 177.584 0.194 0.000 1.186 116 A CA 1.914 54.103 52.037 0.254 0.000 0.620 116 A CB -0.579 18.498 19.000 0.128 0.000 0.822 116 A HN 0.456 nan 8.150 nan 0.000 0.443 117 D N -1.366 119.131 120.400 0.163 0.000 2.183 117 D HA -0.087 4.548 4.640 -0.008 0.000 0.203 117 D C 1.624 178.022 176.300 0.164 0.000 0.969 117 D CA 1.118 55.194 54.000 0.127 0.000 0.842 117 D CB -0.337 40.524 40.800 0.102 0.000 0.957 117 D HN 0.496 nan 8.370 nan 0.000 0.484 118 F N 1.512 121.508 119.950 0.078 0.000 2.102 118 F HA -0.128 4.394 4.527 -0.007 0.000 0.298 118 F C 2.060 177.913 175.800 0.088 0.000 1.105 118 F CA 1.195 59.243 58.000 0.080 0.000 1.239 118 F CB -0.349 38.713 39.000 0.104 0.000 0.991 118 F HN -0.147 nan 8.300 nan 0.000 0.474 119 L N 0.189 121.429 121.223 0.028 0.000 2.027 119 L HA -0.111 4.224 4.340 -0.008 0.000 0.206 119 L C 2.819 179.644 176.870 -0.075 0.000 1.074 119 L CA 1.141 55.929 54.840 -0.086 0.000 0.745 119 L CB -1.239 40.899 42.059 0.132 0.000 0.898 119 L HN 0.247 nan 8.230 nan 0.000 0.433 120 A N -0.258 122.569 122.820 0.012 0.000 2.067 120 A HA -0.120 4.195 4.320 -0.008 0.000 0.219 120 A C 1.939 179.504 177.584 -0.032 0.000 1.158 120 A CA 1.284 53.325 52.037 0.007 0.000 0.661 120 A CB -0.124 18.900 19.000 0.040 0.000 0.801 120 A HN 0.316 nan 8.150 nan 0.000 0.452 121 K N -1.170 119.189 120.400 -0.068 0.000 2.402 121 K HA 0.232 4.547 4.320 -0.008 0.000 0.204 121 K C 0.010 176.552 176.600 -0.097 0.000 1.056 121 K CA -0.057 56.196 56.287 -0.057 0.000 1.069 121 K CB 0.379 32.864 32.500 -0.025 0.000 0.888 121 K HN 0.388 nan 8.250 nan 0.000 0.546 122 N N 0.230 118.817 118.700 -0.189 0.000 2.166 122 N HA 0.043 4.779 4.740 -0.008 0.000 0.222 122 N C 0.001 175.389 175.510 -0.204 0.000 1.282 122 N CA 0.264 53.181 53.050 -0.221 0.000 0.890 122 N CB 1.533 39.772 38.487 -0.414 0.000 1.114 122 N HN -0.054 nan 8.380 nan 0.000 0.494 123 T N -0.646 113.784 114.554 -0.207 0.000 2.762 123 T HA 0.262 4.607 4.350 -0.008 0.000 0.272 123 T C 0.838 175.504 174.700 -0.058 0.000 0.982 123 T CA -0.317 61.706 62.100 -0.128 0.000 1.013 123 T CB 1.531 70.304 68.868 -0.159 0.000 1.309 123 T HN 0.033 nan 8.240 nan 0.000 0.572 124 S N -0.353 115.336 115.700 -0.018 0.000 2.578 124 S HA 0.287 4.753 4.470 -0.008 0.000 0.231 124 S C 0.707 175.321 174.600 0.022 0.000 0.994 124 S CA -0.414 57.790 58.200 0.006 0.000 0.956 124 S CB -0.194 63.018 63.200 0.021 0.000 0.870 124 S HN 0.380 nan 8.310 nan 0.000 0.494 125 V N 2.325 122.253 119.914 0.024 0.000 3.524 125 V HA 0.235 4.350 4.120 -0.008 0.000 0.303 125 V C 0.365 176.477 176.094 0.030 0.000 1.130 125 V CA 0.535 62.861 62.300 0.043 0.000 1.225 125 V CB 0.858 32.714 31.823 0.055 0.000 1.056 125 V HN 0.683 nan 8.190 nan 0.000 0.495 134 W N 6.284 127.411 121.300 -0.287 0.000 2.335 134 W HA 0.639 5.294 4.660 -0.008 0.000 0.306 134 W C 0.237 176.677 176.519 -0.131 0.000 1.216 134 W CA -0.141 57.106 57.345 -0.164 0.000 1.237 134 W CB 1.643 30.991 29.460 -0.186 0.000 1.243 134 W HN 0.675 nan 8.180 nan 0.000 0.493 135 V N 1.450 121.344 119.914 -0.033 0.000 2.815 135 V HA 0.719 4.834 4.120 -0.008 0.000 0.314 135 V C 0.294 176.065 176.094 -0.539 0.000 1.064 135 V CA -1.199 60.983 62.300 -0.197 0.000 0.952 135 V CB 1.238 32.954 31.823 -0.178 0.000 1.020 135 V HN 0.522 nan 8.190 nan 0.000 0.439 136 S N 2.607 117.801 115.700 -0.844 0.000 2.584 136 S HA 0.225 4.691 4.470 -0.008 0.000 0.270 136 S C 0.049 174.391 174.600 -0.429 0.000 1.346 136 S CA -0.263 57.277 58.200 -1.100 0.000 1.018 136 S CB 0.357 63.056 63.200 -0.834 0.000 0.899 136 S HN 1.092 nan 8.310 nan 0.000 0.542 137 N N 2.635 121.197 118.700 -0.231 0.000 2.469 137 N HA 0.454 5.190 4.740 -0.008 0.000 0.253 137 N C -2.619 172.963 175.510 0.121 0.000 0.970 137 N CA -1.938 51.104 53.050 -0.014 0.000 0.940 137 N CB 1.288 39.801 38.487 0.044 0.000 1.128 137 N HN 0.480 nan 8.380 nan 0.000 0.503 138 P HA 0.297 nan 4.420 nan 0.000 0.279 138 P C -0.679 176.639 177.300 0.030 0.000 1.276 138 P CA -0.390 62.771 63.100 0.102 0.000 0.801 138 P CB 1.449 33.257 31.700 0.180 0.000 1.127 139 S N -1.333 114.383 115.700 0.026 0.000 2.671 139 S HA 0.423 4.888 4.470 -0.008 0.000 0.277 139 S C -1.744 172.935 174.600 0.132 0.000 1.165 139 S CA -0.693 57.551 58.200 0.074 0.000 0.822 139 S CB 0.224 63.564 63.200 0.234 0.000 1.150 139 S HN 0.464 nan 8.310 nan 0.000 0.479 140 W N 4.651 125.927 121.300 -0.040 0.000 2.417 140 W HA 0.265 4.921 4.660 -0.006 0.000 0.332 140 W C -1.767 174.685 176.519 -0.112 0.000 1.413 140 W CA -1.511 55.724 57.345 -0.183 0.000 1.299 140 W CB 0.314 29.541 29.460 -0.388 0.000 1.304 140 W HN 0.512 nan 8.180 nan 0.000 0.565 141 P HA -0.262 nan 4.420 nan 0.000 0.218 141 P C 0.968 177.960 177.300 -0.512 0.000 1.148 141 P CA 1.868 64.796 63.100 -0.286 0.000 0.822 141 P CB 0.216 31.794 31.700 -0.203 0.000 0.784 142 N N -0.986 117.032 118.700 -1.137 0.000 2.521 142 N HA -0.094 4.641 4.740 -0.008 0.000 0.188 142 N C 1.604 176.669 175.510 -0.743 0.000 1.146 142 N CA 0.277 52.693 53.050 -1.056 0.000 0.893 142 N CB -0.816 36.782 38.487 -1.481 0.000 0.975 142 N HN 0.261 nan 8.380 nan 0.000 0.451 143 H N -0.499 118.307 119.070 -0.440 0.000 2.321 143 H HA -0.059 4.493 4.556 -0.008 0.000 0.300 143 H C 1.880 177.250 175.328 0.069 0.000 1.087 143 H CA 1.165 57.199 56.048 -0.025 0.000 1.319 143 H CB 0.281 30.146 29.762 0.171 0.000 1.379 143 H HN 0.157 nan 8.280 nan 0.000 0.501 144 K N 0.338 120.818 120.400 0.132 0.000 2.103 144 K HA -0.126 4.190 4.320 -0.008 0.000 0.207 144 K C 2.171 178.783 176.600 0.020 0.000 1.048 144 K CA 1.612 57.949 56.287 0.083 0.000 0.930 144 K CB 0.149 32.649 32.500 -0.000 0.000 0.716 144 K HN 0.157 nan 8.250 nan 0.000 0.444 145 S N 0.383 116.033 115.700 -0.083 0.000 2.387 145 S HA -0.103 4.362 4.470 -0.008 0.000 0.226 145 S C 2.030 176.554 174.600 -0.126 0.000 1.026 145 S CA 1.163 59.297 58.200 -0.110 0.000 0.972 145 S CB -0.218 62.884 63.200 -0.164 0.000 0.814 145 S HN 0.349 nan 8.310 nan 0.000 0.477 146 V N -0.491 119.297 119.914 -0.209 0.000 2.307 146 V HA -0.076 4.039 4.120 -0.008 0.000 0.245 146 V C 1.923 177.843 176.094 -0.290 0.000 1.045 146 V CA 1.466 63.597 62.300 -0.282 0.000 1.024 146 V CB -1.407 30.171 31.823 -0.409 0.000 0.651 146 V HN 0.312 nan 8.190 nan 0.000 0.449 147 F N 1.635 121.589 119.950 0.006 0.000 2.186 147 F HA 0.001 4.523 4.527 -0.008 0.000 0.299 147 F C 2.429 178.217 175.800 -0.020 0.000 1.090 147 F CA 1.747 59.745 58.000 -0.002 0.000 1.307 147 F CB -1.068 37.918 39.000 -0.024 0.000 1.019 147 F HN 0.189 nan 8.300 nan 0.000 0.489 148 N N -0.283 118.477 118.700 0.100 0.000 2.244 148 N HA -0.120 4.615 4.740 -0.008 0.000 0.183 148 N C 1.894 177.414 175.510 0.016 0.000 1.016 148 N CA 1.176 54.251 53.050 0.043 0.000 0.866 148 N CB -0.541 37.950 38.487 0.007 0.000 0.980 148 N HN 0.061 nan 8.380 nan 0.000 0.430 149 S N -0.092 115.604 115.700 -0.007 0.000 2.469 149 S HA 0.018 4.483 4.470 -0.008 0.000 0.238 149 S C 1.583 176.185 174.600 0.003 0.000 0.998 149 S CA 0.861 59.053 58.200 -0.014 0.000 0.957 149 S CB -0.011 63.168 63.200 -0.035 0.000 0.764 149 S HN 0.483 nan 8.310 nan 0.000 0.514 150 A N 0.018 122.852 122.820 0.023 0.000 2.308 150 A HA 0.559 4.874 4.320 -0.008 0.000 0.217 150 A C 1.310 178.919 177.584 0.043 0.000 1.216 150 A CA 0.449 52.509 52.037 0.039 0.000 0.864 150 A CB -0.322 18.718 19.000 0.066 0.000 0.902 150 A HN 0.775 nan 8.150 nan 0.000 0.499 151 G N -1.008 107.815 108.800 0.037 0.000 2.203 151 G HA2 -0.113 3.842 3.960 -0.008 0.000 0.231 151 G HA3 -0.113 3.842 3.960 -0.008 0.000 0.231 151 G C -0.319 174.599 174.900 0.031 0.000 1.058 151 G CA 0.248 45.364 45.100 0.026 0.000 0.781 151 G HN 0.313 nan 8.290 nan 0.000 0.496 155 V N 1.060 120.858 119.914 -0.193 0.000 2.513 155 V HA 0.783 4.898 4.120 -0.008 0.000 0.299 155 V C -0.524 175.335 176.094 -0.392 0.000 1.035 155 V CA -0.616 61.514 62.300 -0.283 0.000 0.889 155 V CB 1.611 33.339 31.823 -0.160 0.000 0.988 155 V HN 0.528 nan 8.190 nan 0.000 0.440 156 R N 2.869 122.978 120.500 -0.652 0.000 2.832 156 R HA 0.637 4.973 4.340 -0.008 0.000 0.271 156 R C -0.921 175.082 176.300 -0.495 0.000 0.996 156 R CA -0.632 54.968 56.100 -0.834 0.000 0.977 156 R CB 2.379 31.526 30.300 -1.922 0.000 1.168 156 R HN 0.905 nan 8.270 nan 0.000 0.482 157 E N 1.105 121.179 120.200 -0.209 0.000 2.183 157 E HA 0.280 4.626 4.350 -0.008 0.000 0.271 157 E C -1.146 175.655 176.600 0.335 0.000 0.919 157 E CA -0.604 55.817 56.400 0.036 0.000 0.781 157 E CB 1.543 31.238 29.700 -0.008 0.000 1.140 157 E HN 0.404 nan 8.360 nan 0.000 0.402 158 Y N 0.516 120.966 120.300 0.251 0.000 2.487 158 Y HA 0.795 5.340 4.550 -0.008 0.000 0.337 158 Y C -0.178 175.817 175.900 0.159 0.000 1.076 158 Y CA -1.485 56.738 58.100 0.205 0.000 1.115 158 Y CB 0.769 39.294 38.460 0.108 0.000 1.235 158 Y HN 0.459 nan 8.280 nan 0.000 0.468 159 A N 1.754 124.767 122.820 0.320 0.000 2.287 159 A HA 0.488 4.804 4.320 -0.008 0.000 0.273 159 A C -0.782 177.014 177.584 0.354 0.000 1.091 159 A CA 0.066 52.244 52.037 0.235 0.000 0.817 159 A CB 0.262 19.354 19.000 0.154 0.000 1.069 159 A HN 1.063 nan 8.150 nan 0.000 0.492 160 Y N -1.189 119.172 120.300 0.102 0.000 3.042 160 Y HA 0.210 4.755 4.550 -0.008 0.000 0.230 160 Y C -0.490 175.476 175.900 0.111 0.000 1.107 160 Y CA 0.129 58.285 58.100 0.093 0.000 1.346 160 Y CB 0.151 38.599 38.460 -0.019 0.000 1.421 160 Y HN 0.679 nan 8.280 nan 0.000 0.438 161 Y N 2.626 122.992 120.300 0.111 0.000 2.342 161 Y HA 0.508 5.053 4.550 -0.008 0.000 0.334 161 Y C -1.055 174.856 175.900 0.019 0.000 1.067 161 Y CA -1.462 56.666 58.100 0.047 0.000 1.128 161 Y CB 1.144 39.724 38.460 0.199 0.000 1.200 161 Y HN 0.158 nan 8.280 nan 0.000 0.464 162 D N 4.406 124.431 120.400 -0.625 0.000 2.412 162 D HA 0.391 5.027 4.640 -0.008 0.000 0.224 162 D C 0.481 176.192 176.300 -0.982 0.000 1.093 162 D CA 0.144 53.778 54.000 -0.611 0.000 0.850 162 D CB 1.443 42.034 40.800 -0.349 0.000 1.046 162 D HN 0.752 nan 8.370 nan 0.000 0.507 163 A N 4.049 126.386 122.820 -0.804 0.000 1.972 163 A HA -0.158 4.158 4.320 -0.008 0.000 0.219 163 A C 1.773 179.024 177.584 -0.555 0.000 1.169 163 A CA 1.271 52.968 52.037 -0.567 0.000 0.635 163 A CB -0.297 18.576 19.000 -0.210 0.000 0.810 163 A HN 0.704 nan 8.150 nan 0.000 0.446 164 E N -0.248 119.669 120.200 -0.471 0.000 2.028 164 E HA -0.099 4.247 4.350 -0.008 0.000 0.190 164 E C 1.293 177.535 176.600 -0.598 0.000 0.984 164 E CA 1.100 57.250 56.400 -0.416 0.000 0.800 164 E CB -0.172 29.374 29.700 -0.257 0.000 0.758 164 E HN 0.567 nan 8.360 nan 0.000 0.448 165 N N -0.011 118.369 118.700 -0.534 0.000 2.299 165 N HA -0.004 4.732 4.740 -0.008 0.000 0.187 165 N C -0.764 174.487 175.510 -0.432 0.000 1.099 165 N CA 0.212 53.004 53.050 -0.430 0.000 0.867 165 N CB 0.379 38.733 38.487 -0.222 0.000 0.974 165 N HN 0.229 nan 8.380 nan 0.000 0.477 166 H N -0.225 118.683 119.070 -0.269 0.000 2.847 166 H HA -0.141 4.411 4.556 -0.008 0.000 0.336 166 H C -0.185 175.147 175.328 0.007 0.000 1.221 166 H CA 0.698 56.635 56.048 -0.186 0.000 1.162 166 H CB -1.770 27.604 29.762 -0.647 0.000 1.566 166 H HN 0.276 nan 8.280 nan 0.000 0.430 167 T N -2.348 112.222 114.554 0.028 0.000 2.645 167 T HA 0.462 4.807 4.350 -0.008 0.000 0.300 167 T C -0.497 174.192 174.700 -0.017 0.000 1.210 167 T CA -1.224 60.898 62.100 0.037 0.000 1.034 167 T CB 1.843 70.691 68.868 -0.035 0.000 1.537 167 T HN 0.194 nan 8.240 nan 0.000 0.492 168 L N 2.764 123.919 121.223 -0.112 0.000 2.255 168 L HA 0.398 4.734 4.340 -0.008 0.000 0.289 168 L C -0.742 176.030 176.870 -0.162 0.000 1.046 168 L CA -0.446 54.226 54.840 -0.280 0.000 0.816 168 L CB 0.419 42.271 42.059 -0.345 0.000 1.197 168 L HN 0.871 nan 8.230 nan 0.000 0.427 169 D N 4.112 124.431 120.400 -0.135 0.000 2.454 169 D HA -0.021 4.614 4.640 -0.008 0.000 0.225 169 D C 0.724 177.039 176.300 0.025 0.000 1.081 169 D CA -0.515 53.460 54.000 -0.041 0.000 0.864 169 D CB 1.165 41.925 40.800 -0.066 0.000 1.040 169 D HN 0.399 nan 8.370 nan 0.000 0.517 170 F N 2.930 122.802 119.950 -0.131 0.000 2.126 170 F HA -0.207 4.316 4.527 -0.006 0.000 0.299 170 F C 1.594 177.364 175.800 -0.049 0.000 1.096 170 F CA 1.423 59.364 58.000 -0.100 0.000 1.255 170 F CB 0.058 39.002 39.000 -0.093 0.000 0.997 170 F HN 0.336 nan 8.300 nan 0.000 0.479 171 D N 0.133 120.566 120.400 0.054 0.000 2.087 171 D HA -0.212 4.424 4.640 -0.008 0.000 0.192 171 D C 2.356 178.622 176.300 -0.056 0.000 0.993 171 D CA 1.716 55.699 54.000 -0.029 0.000 0.828 171 D CB -0.721 40.083 40.800 0.007 0.000 0.968 171 D HN 0.354 nan 8.370 nan 0.000 0.448 172 A N 1.249 124.053 122.820 -0.026 0.000 1.972 172 A HA -0.158 4.158 4.320 -0.008 0.000 0.219 172 A C 2.206 179.788 177.584 -0.002 0.000 1.169 172 A CA 1.208 53.239 52.037 -0.010 0.000 0.635 172 A CB -0.621 18.385 19.000 0.010 0.000 0.810 172 A HN 0.276 nan 8.150 nan 0.000 0.446 173 L N -0.615 120.601 121.223 -0.012 0.000 2.046 173 L HA -0.026 4.310 4.340 -0.008 0.000 0.208 173 L C 2.074 178.881 176.870 -0.106 0.000 1.077 173 L CA 2.002 56.860 54.840 0.031 0.000 0.747 173 L CB -0.668 41.435 42.059 0.074 0.000 0.896 173 L HN 0.325 nan 8.230 nan 0.000 0.432 174 I N -0.075 120.350 120.570 -0.243 0.000 2.439 174 I HA -0.191 3.974 4.170 -0.008 0.000 0.251 174 I C 1.747 177.791 176.117 -0.122 0.000 1.139 174 I CA 0.801 61.954 61.300 -0.246 0.000 1.438 174 I CB -0.237 37.519 38.000 -0.407 0.000 1.085 174 I HN 0.401 nan 8.210 nan 0.000 0.427 175 N N -0.015 118.630 118.700 -0.092 0.000 2.354 175 N HA -0.094 4.642 4.740 -0.008 0.000 0.179 175 N C 1.925 177.413 175.510 -0.037 0.000 1.021 175 N CA 1.446 54.466 53.050 -0.051 0.000 0.887 175 N CB -0.213 38.254 38.487 -0.033 0.000 0.974 175 N HN 0.381 nan 8.380 nan 0.000 0.437 176 S N 0.119 115.802 115.700 -0.028 0.000 2.470 176 S HA 0.107 4.573 4.470 -0.008 0.000 0.225 176 S C 1.512 176.007 174.600 -0.174 0.000 1.006 176 S CA 0.178 58.371 58.200 -0.012 0.000 0.934 176 S CB -0.278 62.985 63.200 0.105 0.000 0.778 176 S HN 0.177 nan 8.310 nan 0.000 0.517 177 L N 1.918 122.999 121.223 -0.236 0.000 2.715 177 L HA 0.282 4.617 4.340 -0.008 0.000 0.238 177 L C 0.245 177.053 176.870 -0.102 0.000 1.212 177 L CA -0.141 54.447 54.840 -0.420 0.000 1.017 177 L CB -0.628 41.168 42.059 -0.439 0.000 1.269 177 L HN 0.287 nan 8.230 nan 0.000 0.452 178 N N 0.360 118.998 118.700 -0.103 0.000 2.430 178 N HA 0.150 4.885 4.740 -0.008 0.000 0.298 178 N C 0.594 176.083 175.510 -0.035 0.000 1.130 178 N CA -0.025 53.016 53.050 -0.015 0.000 0.894 178 N CB 2.238 40.716 38.487 -0.015 0.000 1.209 178 N HN 0.082 nan 8.380 nan 0.000 0.503 179 E N 2.367 122.577 120.200 0.015 0.000 3.692 179 E HA -0.349 3.997 4.350 -0.008 0.000 0.269 179 E C -0.338 176.305 176.600 0.071 0.000 1.242 179 E CA 2.379 58.801 56.400 0.037 0.000 1.945 179 E CB -1.630 28.096 29.700 0.043 0.000 1.746 179 E HN 0.929 nan 8.360 nan 0.000 0.362 180 A N 2.059 124.871 122.820 -0.013 0.000 2.049 180 A HA -0.253 4.062 4.320 -0.008 0.000 0.263 180 A C 0.274 177.967 177.584 0.182 0.000 1.316 180 A CA 1.770 53.751 52.037 -0.093 0.000 0.759 180 A CB -1.662 16.859 19.000 -0.799 0.000 1.141 180 A HN 0.544 nan 8.150 nan 0.000 0.325 181 Q N -1.221 118.696 119.800 0.194 0.000 3.067 181 Q HA -0.024 4.312 4.340 -0.008 0.000 0.386 181 Q C 0.811 176.950 176.000 0.231 0.000 1.281 181 Q CA 1.099 57.014 55.803 0.186 0.000 0.915 181 Q CB -0.222 28.617 28.738 0.169 0.000 1.312 181 Q HN 1.812 nan 8.270 nan 0.000 0.581 182 A N 1.483 124.393 122.820 0.150 0.000 2.511 182 A HA 0.403 4.719 4.320 -0.008 0.000 0.242 182 A C 1.383 179.070 177.584 0.172 0.000 1.069 182 A CA 0.726 52.848 52.037 0.142 0.000 0.763 182 A CB -0.180 18.858 19.000 0.062 0.000 1.001 182 A HN 1.360 nan 8.150 nan 0.000 0.498 183 G N 1.740 110.666 108.800 0.209 0.000 2.176 183 G HA2 -0.183 3.772 3.960 -0.008 0.000 0.253 183 G HA3 -0.183 3.772 3.960 -0.008 0.000 0.253 183 G C -0.061 174.954 174.900 0.192 0.000 0.979 183 G CA 0.313 45.520 45.100 0.178 0.000 0.641 183 G HN 0.842 nan 8.290 nan 0.000 0.530 184 D N 0.050 120.598 120.400 0.247 0.000 2.339 184 D HA 0.483 5.119 4.640 -0.008 0.000 0.245 184 D C 0.716 177.114 176.300 0.164 0.000 1.115 184 D CA -0.042 54.089 54.000 0.218 0.000 0.917 184 D CB 1.682 42.641 40.800 0.266 0.000 1.192 184 D HN 0.131 nan 8.370 nan 0.000 0.428 185 V N 2.038 122.018 119.914 0.110 0.000 2.481 185 V HA 0.311 4.426 4.120 -0.008 0.000 0.286 185 V C 0.219 176.275 176.094 -0.063 0.000 1.042 185 V CA -0.619 61.699 62.300 0.030 0.000 0.928 185 V CB 1.760 33.564 31.823 -0.032 0.000 0.986 185 V HN 0.211 nan 8.190 nan 0.000 0.462 186 V N 6.024 125.828 119.914 -0.184 0.000 2.444 186 V HA 0.420 4.536 4.120 -0.008 0.000 0.294 186 V C -0.268 175.484 176.094 -0.570 0.000 1.022 186 V CA -0.508 61.530 62.300 -0.437 0.000 0.850 186 V CB 1.782 33.168 31.823 -0.728 0.000 0.992 186 V HN 0.708 nan 8.190 nan 0.000 0.426 187 L N 5.470 126.389 121.223 -0.506 0.000 2.264 187 L HA 0.602 4.937 4.340 -0.008 0.000 0.289 187 L C -1.326 175.208 176.870 -0.561 0.000 1.044 187 L CA -0.191 54.382 54.840 -0.444 0.000 0.807 187 L CB 0.700 42.556 42.059 -0.338 0.000 1.192 187 L HN 0.485 nan 8.230 nan 0.000 0.425 188 F N 2.514 122.325 119.950 -0.231 0.000 2.458 188 F HA 0.343 4.865 4.527 -0.007 0.000 0.336 188 F C 0.088 175.874 175.800 -0.022 0.000 1.114 188 F CA -0.660 57.225 58.000 -0.192 0.000 0.987 188 F CB 1.065 39.586 39.000 -0.799 0.000 1.130 188 F HN 0.407 nan 8.300 nan 0.000 0.458 189 H N 1.746 120.957 119.070 0.236 0.000 2.878 189 H HA 0.231 4.782 4.556 -0.008 0.000 0.290 189 H C 1.277 176.718 175.328 0.187 0.000 1.065 189 H CA 0.121 56.274 56.048 0.176 0.000 1.477 189 H CB 0.987 30.863 29.762 0.190 0.000 1.484 189 H HN 0.818 nan 8.280 nan 0.000 0.504 190 G N 2.429 111.185 108.800 -0.073 0.000 2.440 190 G HA2 -0.142 3.814 3.960 -0.008 0.000 0.218 190 G HA3 -0.142 3.814 3.960 -0.008 0.000 0.218 190 G C 0.156 174.925 174.900 -0.219 0.000 1.154 190 G CA 1.059 45.815 45.100 -0.574 0.000 0.767 190 G HN 0.796 nan 8.290 nan 0.000 0.552 191 C N -4.733 114.552 119.300 -0.025 0.000 3.284 191 C HA 0.523 4.979 4.460 -0.008 0.000 0.338 191 C C 0.211 175.337 174.990 0.226 0.000 1.237 191 C CA -1.056 58.081 59.018 0.199 0.000 1.276 191 C CB 0.616 28.480 27.740 0.207 0.000 1.601 191 C HN 0.940 nan 8.230 nan 0.000 0.494 192 C N 2.793 122.216 119.300 0.205 0.000 3.873 192 C HA -0.129 4.326 4.460 -0.008 0.000 0.302 192 C C 0.551 175.602 174.990 0.101 0.000 1.266 192 C CA 1.052 60.122 59.018 0.086 0.000 2.185 192 C CB -3.274 24.411 27.740 -0.091 0.000 1.380 192 C HN 1.294 nan 8.230 nan 0.000 0.623 193 H N 1.917 121.051 119.070 0.108 0.000 3.231 193 H HA -0.001 4.550 4.556 -0.008 0.000 0.280 193 H C 0.569 175.905 175.328 0.014 0.000 0.901 193 H CA 1.396 57.472 56.048 0.047 0.000 1.414 193 H CB 0.474 30.174 29.762 -0.102 0.000 1.433 193 H HN 0.736 nan 8.280 nan 0.000 0.549 194 N N 7.442 126.026 118.700 -0.194 0.000 2.422 194 N HA 0.128 4.863 4.740 -0.008 0.000 0.266 194 N C -2.112 173.131 175.510 -0.445 0.000 1.007 194 N CA -2.267 50.630 53.050 -0.254 0.000 0.941 194 N CB 1.387 39.766 38.487 -0.182 0.000 1.115 194 N HN 0.389 nan 8.380 nan 0.000 0.492 195 P HA 0.125 nan 4.420 nan 0.000 0.267 195 P C 0.386 177.383 177.300 -0.504 0.000 1.289 195 P CA 0.310 63.112 63.100 -0.497 0.000 0.866 195 P CB 0.349 31.701 31.700 -0.580 0.000 1.309 196 T N -5.598 108.801 114.554 -0.259 0.000 3.015 196 T HA 0.284 4.629 4.350 -0.008 0.000 0.250 196 T C 1.678 176.381 174.700 0.005 0.000 1.057 196 T CA 0.905 62.847 62.100 -0.264 0.000 1.066 196 T CB -0.893 67.814 68.868 -0.267 0.000 0.959 196 T HN 0.119 nan 8.240 nan 0.000 0.488 197 G N 1.640 110.501 108.800 0.102 0.000 2.175 197 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.265 197 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.265 197 G C 0.040 175.034 174.900 0.157 0.000 0.979 197 G CA 0.376 45.547 45.100 0.119 0.000 0.663 197 G HN 0.672 nan 8.290 nan 0.000 0.533 198 I N 1.410 122.087 120.570 0.178 0.000 2.325 198 I HA 0.385 4.550 4.170 -0.008 0.000 0.291 198 I C -0.593 175.646 176.117 0.203 0.000 1.019 198 I CA -0.559 60.839 61.300 0.164 0.000 1.302 198 I CB 1.116 39.203 38.000 0.145 0.000 1.401 198 I HN -0.080 nan 8.210 nan 0.000 0.485 199 D N 7.655 128.148 120.400 0.156 0.000 2.457 199 D HA 0.454 5.090 4.640 -0.008 0.000 0.240 199 D C -2.351 173.949 176.300 -0.000 0.000 1.041 199 D CA -1.399 52.708 54.000 0.179 0.000 0.861 199 D CB 1.697 42.643 40.800 0.244 0.000 1.394 199 D HN 0.155 nan 8.370 nan 0.000 0.473 200 P HA 0.153 nan 4.420 nan 0.000 0.272 200 P C -0.102 176.993 177.300 -0.341 0.000 1.230 200 P CA -0.312 62.486 63.100 -0.504 0.000 0.788 200 P CB 0.393 31.408 31.700 -1.142 0.000 0.949 201 T N -0.866 113.519 114.554 -0.281 0.000 2.847 201 T HA 0.137 4.483 4.350 -0.008 0.000 0.279 201 T C 1.160 175.871 174.700 0.018 0.000 0.984 201 T CA -0.826 61.223 62.100 -0.085 0.000 0.988 201 T CB 0.331 69.136 68.868 -0.105 0.000 1.040 201 T HN 0.226 nan 8.240 nan 0.000 0.528 202 L N 0.228 121.546 121.223 0.158 0.000 2.127 202 L HA -0.095 4.241 4.340 -0.008 0.000 0.211 202 L C 2.314 179.274 176.870 0.149 0.000 1.089 202 L CA 1.925 56.913 54.840 0.247 0.000 0.757 202 L CB -0.901 41.269 42.059 0.184 0.000 0.899 202 L HN 0.819 nan 8.230 nan 0.000 0.434 203 E N -0.681 119.542 120.200 0.039 0.000 2.107 203 E HA -0.232 4.114 4.350 -0.008 0.000 0.191 203 E C 2.048 178.642 176.600 -0.010 0.000 0.982 203 E CA 0.947 57.354 56.400 0.012 0.000 0.809 203 E CB 0.034 29.714 29.700 -0.033 0.000 0.756 203 E HN 0.659 nan 8.360 nan 0.000 0.459 204 Q N -0.517 119.196 119.800 -0.144 0.000 2.172 204 Q HA -0.138 4.198 4.340 -0.008 0.000 0.200 204 Q C 1.740 177.761 176.000 0.034 0.000 0.964 204 Q CA 1.037 56.693 55.803 -0.245 0.000 0.855 204 Q CB -0.081 28.226 28.738 -0.719 0.000 0.918 204 Q HN 0.389 nan 8.270 nan 0.000 0.444 205 W N 1.154 122.538 121.300 0.140 0.000 2.379 205 W HA -0.167 4.488 4.660 -0.009 0.000 0.307 205 W C 2.362 178.991 176.519 0.184 0.000 1.200 205 W CA 0.715 58.206 57.345 0.244 0.000 1.297 205 W CB 0.091 29.703 29.460 0.252 0.000 1.140 205 W HN 0.185 nan 8.180 nan 0.000 0.507 206 Q N -0.586 119.408 119.800 0.324 0.000 2.170 206 Q HA -0.170 4.166 4.340 -0.008 0.000 0.203 206 Q C 1.991 178.045 176.000 0.090 0.000 0.976 206 Q CA 2.163 58.061 55.803 0.158 0.000 0.858 206 Q CB -0.235 28.578 28.738 0.125 0.000 0.907 206 Q HN 0.175 nan 8.270 nan 0.000 0.433 207 T N 0.545 115.183 114.554 0.140 0.000 2.770 207 T HA -0.071 4.274 4.350 -0.008 0.000 0.263 207 T C 1.701 176.467 174.700 0.111 0.000 1.039 207 T CA 0.785 62.968 62.100 0.139 0.000 1.142 207 T CB -0.151 68.875 68.868 0.263 0.000 0.868 207 T HN 0.207 nan 8.240 nan 0.000 0.435 208 L N 0.843 122.179 121.223 0.188 0.000 2.131 208 L HA -0.099 4.237 4.340 -0.008 0.000 0.210 208 L C 3.004 179.821 176.870 -0.088 0.000 1.092 208 L CA 1.038 55.986 54.840 0.180 0.000 0.759 208 L CB -0.668 41.598 42.059 0.344 0.000 0.903 208 L HN 0.257 nan 8.230 nan 0.000 0.435 209 A N -0.480 122.074 122.820 -0.444 0.000 1.877 209 A HA -0.264 4.051 4.320 -0.008 0.000 0.216 209 A C 2.222 179.655 177.584 -0.252 0.000 1.186 209 A CA 1.662 53.212 52.037 -0.811 0.000 0.620 209 A CB -0.435 18.189 19.000 -0.626 0.000 0.822 209 A HN 0.392 nan 8.150 nan 0.000 0.443 210 Q N -1.198 118.514 119.800 -0.147 0.000 2.016 210 Q HA -0.110 4.225 4.340 -0.008 0.000 0.200 210 Q C 2.068 177.989 176.000 -0.131 0.000 0.978 210 Q CA 1.589 57.326 55.803 -0.109 0.000 0.833 210 Q CB -0.280 28.420 28.738 -0.064 0.000 0.895 210 Q HN 0.580 nan 8.270 nan 0.000 0.427 211 L N -0.041 121.115 121.223 -0.113 0.000 2.131 211 L HA -0.158 4.177 4.340 -0.008 0.000 0.210 211 L C 2.212 178.866 176.870 -0.361 0.000 1.092 211 L CA 1.883 56.606 54.840 -0.195 0.000 0.759 211 L CB -0.679 41.312 42.059 -0.113 0.000 0.903 211 L HN 0.154 nan 8.230 nan 0.000 0.435 212 S N -0.976 114.644 115.700 -0.134 0.000 2.355 212 S HA -0.151 4.314 4.470 -0.008 0.000 0.222 212 S C 2.074 176.602 174.600 -0.120 0.000 1.031 212 S CA 1.704 59.910 58.200 0.011 0.000 0.993 212 S CB -0.687 62.831 63.200 0.530 0.000 0.859 212 S HN 0.468 nan 8.310 nan 0.000 0.453 213 V N 0.268 120.078 119.914 -0.173 0.000 2.626 213 V HA -0.042 4.073 4.120 -0.008 0.000 0.252 213 V C 2.380 178.324 176.094 -0.250 0.000 1.067 213 V CA 2.121 64.252 62.300 -0.282 0.000 1.081 213 V CB -1.110 30.510 31.823 -0.338 0.000 0.686 213 V HN 0.581 nan 8.190 nan 0.000 0.468 214 E N 1.054 121.092 120.200 -0.269 0.000 2.051 214 E HA -0.289 4.056 4.350 -0.008 0.000 0.192 214 E C 2.117 178.538 176.600 -0.298 0.000 0.991 214 E CA 1.784 58.035 56.400 -0.248 0.000 0.799 214 E CB 0.003 29.562 29.700 -0.234 0.000 0.748 214 E HN 0.588 nan 8.360 nan 0.000 0.449 215 K N -0.972 119.132 120.400 -0.493 0.000 2.305 215 K HA 0.051 4.366 4.320 -0.008 0.000 0.199 215 K C 0.751 177.070 176.600 -0.468 0.000 1.047 215 K CA 0.817 56.733 56.287 -0.618 0.000 0.976 215 K CB 0.382 32.122 32.500 -1.266 0.000 0.765 215 K HN 0.315 nan 8.250 nan 0.000 0.474 216 G N 0.144 108.739 108.800 -0.342 0.000 2.203 216 G HA2 -0.164 3.792 3.960 -0.008 0.000 0.231 216 G HA3 -0.164 3.792 3.960 -0.008 0.000 0.231 216 G C -0.605 174.366 174.900 0.118 0.000 1.058 216 G CA -0.343 44.707 45.100 -0.084 0.000 0.781 216 G HN 0.026 nan 8.290 nan 0.000 0.496 217 W N -1.021 120.349 121.300 0.116 0.000 2.283 217 W HA 0.724 5.379 4.660 -0.008 0.000 0.341 217 W C 0.246 176.887 176.519 0.203 0.000 1.206 217 W CA -1.611 55.815 57.345 0.133 0.000 1.294 217 W CB 0.802 30.341 29.460 0.132 0.000 1.154 217 W HN 0.198 nan 8.180 nan 0.000 0.613 218 L N 6.055 127.517 121.223 0.399 0.000 2.262 218 L HA 0.438 4.773 4.340 -0.008 0.000 0.288 218 L C -2.023 175.020 176.870 0.289 0.000 1.035 218 L CA -2.247 52.790 54.840 0.328 0.000 0.820 218 L CB 0.812 43.018 42.059 0.245 0.000 1.204 218 L HN -0.007 nan 8.230 nan 0.000 0.424 219 P HA 0.117 nan 4.420 nan 0.000 0.276 219 P C -1.148 176.282 177.300 0.216 0.000 1.230 219 P CA -0.190 63.086 63.100 0.294 0.000 0.776 219 P CB 1.265 33.214 31.700 0.415 0.000 0.888 220 L N 4.684 125.953 121.223 0.078 0.000 2.372 220 L HA 0.433 4.768 4.340 -0.008 0.000 0.273 220 L C -0.904 176.009 176.870 0.071 0.000 0.989 220 L CA -0.990 53.927 54.840 0.129 0.000 0.841 220 L CB 0.619 42.726 42.059 0.079 0.000 1.225 220 L HN 0.198 nan 8.230 nan 0.000 0.414 221 F N 2.812 122.837 119.950 0.126 0.000 2.420 221 F HA 0.222 4.744 4.527 -0.007 0.000 0.352 221 F C 0.581 176.444 175.800 0.105 0.000 1.108 221 F CA -0.115 57.947 58.000 0.103 0.000 1.162 221 F CB 0.939 39.992 39.000 0.089 0.000 1.118 221 F HN 0.405 nan 8.300 nan 0.000 0.510 222 D N 3.770 124.279 120.400 0.180 0.000 2.280 222 D HA 0.175 4.810 4.640 -0.008 0.000 0.243 222 D C -1.248 175.101 176.300 0.083 0.000 1.129 222 D CA -0.123 53.953 54.000 0.127 0.000 0.848 222 D CB 0.433 41.269 40.800 0.060 0.000 1.107 222 D HN 0.239 nan 8.370 nan 0.000 0.471 223 F N 2.953 122.904 119.950 0.002 0.000 2.550 223 F HA 0.434 4.956 4.527 -0.009 0.000 0.348 223 F C 0.765 176.465 175.800 -0.167 0.000 1.219 223 F CA -0.691 57.288 58.000 -0.034 0.000 1.203 223 F CB 1.078 40.036 39.000 -0.070 0.000 1.436 223 F HN 0.515 nan 8.300 nan 0.000 0.541 224 A N 1.680 124.448 122.820 -0.087 0.000 2.238 224 A HA 0.130 4.446 4.320 -0.008 0.000 0.210 224 A C 0.092 177.243 177.584 -0.721 0.000 1.179 224 A CA 0.660 52.405 52.037 -0.486 0.000 0.827 224 A CB -0.308 18.181 19.000 -0.852 0.000 0.856 224 A HN 0.564 nan 8.150 nan 0.000 0.488 225 Y N -0.654 119.662 120.300 0.026 0.000 2.742 225 Y HA 0.271 4.816 4.550 -0.008 0.000 0.248 225 Y C 0.461 176.489 175.900 0.215 0.000 1.132 225 Y CA -0.929 57.157 58.100 -0.024 0.000 1.142 225 Y CB -0.183 38.178 38.460 -0.164 0.000 1.222 225 Y HN 0.335 nan 8.280 nan 0.000 0.575 226 Q N 1.032 121.038 119.800 0.343 0.000 2.262 226 Q HA 0.305 4.640 4.340 -0.008 0.000 0.298 226 Q C 1.162 177.349 176.000 0.312 0.000 1.083 226 Q CA 1.727 57.730 55.803 0.332 0.000 0.962 226 Q CB 0.204 29.021 28.738 0.132 0.000 1.104 226 Q HN 0.811 nan 8.270 nan 0.000 0.376 227 G N 3.287 112.241 108.800 0.256 0.000 2.231 227 G HA2 -0.246 3.710 3.960 -0.008 0.000 0.206 227 G HA3 -0.246 3.710 3.960 -0.008 0.000 0.206 227 G C 0.124 175.070 174.900 0.077 0.000 0.996 227 G CA -0.017 45.156 45.100 0.122 0.000 0.645 227 G HN 0.640 nan 8.290 nan 0.000 0.498 228 F N 1.463 121.455 119.950 0.070 0.000 2.749 228 F HA 0.623 5.147 4.527 -0.005 0.000 0.300 228 F C 2.321 178.136 175.800 0.026 0.000 1.103 228 F CA 1.204 59.227 58.000 0.037 0.000 1.342 228 F CB 0.406 39.447 39.000 0.068 0.000 1.098 228 F HN 0.364 nan 8.300 nan 0.000 0.586 229 A N 0.976 123.912 122.820 0.194 0.000 1.922 229 A HA 0.106 4.421 4.320 -0.008 0.000 0.216 229 A C 2.094 179.724 177.584 0.076 0.000 1.370 229 A CA 0.930 53.049 52.037 0.136 0.000 0.627 229 A CB -0.147 18.949 19.000 0.161 0.000 1.060 229 A HN 0.292 nan 8.150 nan 0.000 0.487 230 R N -1.408 119.135 120.500 0.071 0.000 2.521 230 R HA 0.436 4.771 4.340 -0.008 0.000 0.289 230 R C 0.449 176.752 176.300 0.006 0.000 0.936 230 R CA 0.775 56.895 56.100 0.034 0.000 1.089 230 R CB 0.528 30.858 30.300 0.049 0.000 1.348 230 R HN 0.801 nan 8.270 nan 0.000 0.536 234 E N 0.388 120.591 120.200 0.005 0.000 2.060 234 E HA -0.069 4.277 4.350 -0.008 0.000 0.189 234 E C 1.517 178.136 176.600 0.032 0.000 0.974 234 E CA 1.080 57.484 56.400 0.007 0.000 0.808 234 E CB 0.348 30.050 29.700 0.002 0.000 0.768 234 E HN 0.439 nan 8.360 nan 0.000 0.453 235 E N 1.271 121.495 120.200 0.039 0.000 2.086 235 E HA -0.204 4.141 4.350 -0.008 0.000 0.200 235 E C 1.544 178.202 176.600 0.097 0.000 1.012 235 E CA 1.686 58.124 56.400 0.063 0.000 0.812 235 E CB -0.061 29.671 29.700 0.053 0.000 0.743 235 E HN 0.133 nan 8.360 nan 0.000 0.453 236 D N -0.818 119.653 120.400 0.118 0.000 2.351 236 D HA -0.080 4.556 4.640 -0.008 0.000 0.216 236 D C 0.991 177.431 176.300 0.234 0.000 0.968 236 D CA 1.026 55.141 54.000 0.191 0.000 0.899 236 D CB 0.010 40.951 40.800 0.234 0.000 0.907 236 D HN 0.227 nan 8.370 nan 0.000 0.514 237 A N 0.025 122.928 122.820 0.138 0.000 2.348 237 A HA 0.090 4.405 4.320 -0.008 0.000 0.224 237 A C 1.668 179.251 177.584 -0.002 0.000 1.227 237 A CA -0.153 51.949 52.037 0.109 0.000 0.885 237 A CB 0.003 18.959 19.000 -0.073 0.000 0.933 237 A HN 0.058 nan 8.150 nan 0.000 0.506 238 E N 0.217 120.421 120.200 0.006 0.000 2.118 238 E HA -0.159 4.187 4.350 -0.008 0.000 0.195 238 E C 2.032 178.565 176.600 -0.112 0.000 0.992 238 E CA 1.089 57.487 56.400 -0.003 0.000 0.804 238 E CB -0.244 29.498 29.700 0.070 0.000 0.741 238 E HN 0.580 nan 8.360 nan 0.000 0.458 239 G N 1.670 110.227 108.800 -0.406 0.000 2.453 239 G HA2 -0.277 3.679 3.960 -0.008 0.000 0.215 239 G HA3 -0.277 3.679 3.960 -0.008 0.000 0.215 239 G C 1.588 176.120 174.900 -0.614 0.000 1.201 239 G CA 0.848 45.331 45.100 -1.029 0.000 0.784 239 G HN 0.199 nan 8.290 nan 0.000 0.545 240 L N 0.358 121.134 121.223 -0.746 0.000 2.012 240 L HA 0.005 4.341 4.340 -0.008 0.000 0.210 240 L C 2.874 179.582 176.870 -0.271 0.000 1.073 240 L CA 2.021 56.318 54.840 -0.904 0.000 0.748 240 L CB -0.414 41.260 42.059 -0.643 0.000 0.891 240 L HN 0.112 nan 8.230 nan 0.000 0.431 241 R N -0.435 120.004 120.500 -0.102 0.000 2.127 241 R HA -0.094 4.241 4.340 -0.008 0.000 0.238 241 R C 2.271 178.609 176.300 0.063 0.000 1.134 241 R CA 1.283 57.400 56.100 0.027 0.000 0.975 241 R CB -0.587 29.733 30.300 0.032 0.000 0.865 241 R HN 0.615 nan 8.270 nan 0.000 0.447 242 A N -0.269 122.607 122.820 0.093 0.000 1.897 242 A HA -0.102 4.213 4.320 -0.008 0.000 0.215 242 A C 1.729 179.449 177.584 0.226 0.000 1.181 242 A CA 1.007 53.139 52.037 0.158 0.000 0.620 242 A CB -0.456 18.678 19.000 0.223 0.000 0.821 242 A HN 0.211 nan 8.150 nan 0.000 0.443 243 F N 0.238 120.216 119.950 0.047 0.000 2.186 243 F HA -0.009 4.513 4.527 -0.008 0.000 0.299 243 F C 2.730 178.599 175.800 0.115 0.000 1.090 243 F CA 0.707 58.771 58.000 0.108 0.000 1.307 243 F CB -0.628 38.424 39.000 0.087 0.000 1.019 243 F HN 0.242 nan 8.300 nan 0.000 0.489 244 A N -0.296 122.649 122.820 0.209 0.000 2.121 244 A HA 0.050 4.365 4.320 -0.008 0.000 0.218 244 A C 2.340 179.950 177.584 0.042 0.000 1.154 244 A CA 1.360 53.445 52.037 0.079 0.000 0.679 244 A CB -1.060 17.905 19.000 -0.058 0.000 0.795 244 A HN 0.284 nan 8.150 nan 0.000 0.458 245 A N -0.645 122.219 122.820 0.073 0.000 1.929 245 A HA 0.041 4.357 4.320 -0.008 0.000 0.216 245 A C 2.124 179.739 177.584 0.052 0.000 1.176 245 A CA 1.537 53.597 52.037 0.039 0.000 0.628 245 A CB -0.320 18.704 19.000 0.040 0.000 0.816 245 A HN 0.502 nan 8.150 nan 0.000 0.444 246 M N -1.440 118.229 119.600 0.115 0.000 2.514 246 M HA 0.152 4.628 4.480 -0.008 0.000 0.258 246 M C -0.039 176.296 176.300 0.058 0.000 1.159 246 M CA 0.201 55.541 55.300 0.066 0.000 1.116 246 M CB 0.004 32.629 32.600 0.041 0.000 1.333 246 M HN 0.332 nan 8.290 nan 0.000 0.487 247 H N 0.569 119.675 119.070 0.061 0.000 2.482 247 H HA 0.253 4.804 4.556 -0.008 0.000 0.344 247 H C 0.805 176.166 175.328 0.056 0.000 1.151 247 H CA -0.119 55.981 56.048 0.088 0.000 1.300 247 H CB 1.148 31.020 29.762 0.183 0.000 1.494 247 H HN -0.176 nan 8.280 nan 0.000 0.542 248 K N 1.137 121.621 120.400 0.141 0.000 2.098 248 K HA 0.061 4.377 4.320 -0.008 0.000 0.203 248 K C -0.194 176.487 176.600 0.136 0.000 1.051 248 K CA 1.001 57.345 56.287 0.094 0.000 0.957 248 K CB 0.362 32.900 32.500 0.063 0.000 0.738 248 K HN 0.679 nan 8.250 nan 0.000 0.447 249 E N -0.035 120.295 120.200 0.216 0.000 2.317 249 E HA 0.562 4.907 4.350 -0.008 0.000 0.270 249 E C -1.253 175.513 176.600 0.277 0.000 0.885 249 E CA -0.578 55.955 56.400 0.221 0.000 0.760 249 E CB 2.542 32.370 29.700 0.212 0.000 1.227 249 E HN -0.070 nan 8.360 nan 0.000 0.434 250 L N 2.478 123.844 121.223 0.239 0.000 2.643 250 L HA 0.507 4.843 4.340 -0.008 0.000 0.256 250 L C -2.075 174.941 176.870 0.242 0.000 0.931 250 L CA -0.354 54.641 54.840 0.259 0.000 0.895 250 L CB 1.461 43.666 42.059 0.244 0.000 1.430 250 L HN 0.592 nan 8.230 nan 0.000 0.419 251 I N 3.753 124.481 120.570 0.262 0.000 2.646 251 I HA 0.703 4.869 4.170 -0.008 0.000 0.299 251 I C -1.036 175.236 176.117 0.258 0.000 1.036 251 I CA -0.936 60.499 61.300 0.226 0.000 1.074 251 I CB 2.224 40.358 38.000 0.223 0.000 1.258 251 I HN 0.238 nan 8.210 nan 0.000 0.430 252 V N 3.847 123.879 119.914 0.197 0.000 2.686 252 V HA 0.735 4.850 4.120 -0.008 0.000 0.306 252 V C -0.439 175.734 176.094 0.132 0.000 1.065 252 V CA -0.658 61.759 62.300 0.194 0.000 0.894 252 V CB 1.741 33.606 31.823 0.071 0.000 1.004 252 V HN 0.797 nan 8.190 nan 0.000 0.424 253 A N 3.287 126.203 122.820 0.159 0.000 2.310 253 A HA 0.872 5.187 4.320 -0.008 0.000 0.304 253 A C 0.005 177.631 177.584 0.069 0.000 1.231 253 A CA -0.347 51.755 52.037 0.109 0.000 0.799 253 A CB 1.091 20.176 19.000 0.142 0.000 1.162 253 A HN 1.065 nan 8.150 nan 0.000 0.486 254 S N 1.211 116.892 115.700 -0.031 0.000 2.648 254 S HA 0.868 5.334 4.470 -0.008 0.000 0.305 254 S C -0.170 174.309 174.600 -0.202 0.000 1.094 254 S CA -0.589 57.533 58.200 -0.129 0.000 0.983 254 S CB 1.804 64.824 63.200 -0.300 0.000 1.101 254 S HN 1.171 nan 8.310 nan 0.000 0.514 255 S N -0.270 115.261 115.700 -0.282 0.000 2.542 255 S HA 0.606 5.072 4.470 -0.008 0.000 0.293 255 S C -1.405 172.994 174.600 -0.334 0.000 1.089 255 S CA -0.597 57.464 58.200 -0.231 0.000 0.961 255 S CB 0.780 63.863 63.200 -0.195 0.000 1.062 255 S HN 0.685 nan 8.310 nan 0.000 0.483 256 Y N 2.151 122.437 120.300 -0.024 0.000 2.607 256 Y HA 0.288 4.833 4.550 -0.009 0.000 0.266 256 Y C 2.131 178.013 175.900 -0.031 0.000 1.178 256 Y CA -0.194 57.914 58.100 0.013 0.000 1.226 256 Y CB 0.176 38.565 38.460 -0.119 0.000 1.144 256 Y HN 0.601 nan 8.280 nan 0.000 0.528 257 S N -0.521 115.177 115.700 -0.003 0.000 2.370 257 S HA -0.218 4.247 4.470 -0.008 0.000 0.226 257 S C 1.281 175.523 174.600 -0.596 0.000 1.033 257 S CA 2.002 60.061 58.200 -0.235 0.000 1.011 257 S CB -0.173 62.948 63.200 -0.133 0.000 0.852 257 S HN 0.604 nan 8.310 nan 0.000 0.457 258 H N 1.307 120.243 119.070 -0.223 0.000 2.388 258 H HA 0.173 4.724 4.556 -0.008 0.000 0.304 258 H C 1.937 177.347 175.328 0.136 0.000 1.049 258 H CA 1.183 57.147 56.048 -0.139 0.000 1.371 258 H CB -0.185 29.434 29.762 -0.238 0.000 1.436 258 H HN 0.525 nan 8.280 nan 0.000 0.544 259 N N -0.360 118.592 118.700 0.420 0.000 2.571 259 N HA -0.077 4.658 4.740 -0.008 0.000 0.189 259 N C 0.115 175.861 175.510 0.393 0.000 1.154 259 N CA 0.616 53.985 53.050 0.531 0.000 0.907 259 N CB 0.199 39.021 38.487 0.558 0.000 0.977 259 N HN 0.227 nan 8.380 nan 0.000 0.449 260 F N -0.250 119.819 119.950 0.198 0.000 2.856 260 F HA 0.340 4.864 4.527 -0.005 0.000 0.338 260 F C 1.327 177.101 175.800 -0.043 0.000 1.100 260 F CA -0.164 57.890 58.000 0.090 0.000 1.150 260 F CB 0.975 39.925 39.000 -0.083 0.000 1.101 260 F HN 0.069 nan 8.300 nan 0.000 0.548 261 G N 1.577 110.342 108.800 -0.058 0.000 2.323 261 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.292 261 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.292 261 G C 0.151 174.918 174.900 -0.221 0.000 1.040 261 G CA 0.249 45.196 45.100 -0.254 0.000 0.942 261 G HN 0.222 nan 8.290 nan 0.000 0.506 262 L N -0.197 120.851 121.223 -0.291 0.000 3.141 262 L HA 0.463 4.798 4.340 -0.008 0.000 0.267 262 L C 1.771 178.576 176.870 -0.108 0.000 1.281 262 L CA -1.212 53.560 54.840 -0.113 0.000 1.037 262 L CB -0.817 41.194 42.059 -0.080 0.000 1.407 262 L HN 0.335 nan 8.230 nan 0.000 0.566 263 Y N 0.337 120.627 120.300 -0.016 0.000 2.030 263 Y HA -0.341 4.204 4.550 -0.008 0.000 0.272 263 Y C 2.143 178.028 175.900 -0.025 0.000 1.185 263 Y CA 2.173 60.242 58.100 -0.052 0.000 1.120 263 Y CB -0.610 37.809 38.460 -0.068 0.000 0.955 263 Y HN 0.571 nan 8.280 nan 0.000 0.495 264 N N -0.350 118.452 118.700 0.171 0.000 2.383 264 N HA -0.063 4.673 4.740 -0.008 0.000 0.192 264 N C 0.499 176.039 175.510 0.050 0.000 1.141 264 N CA 0.553 53.657 53.050 0.091 0.000 0.851 264 N CB -0.232 38.304 38.487 0.081 0.000 0.976 264 N HN 0.344 nan 8.380 nan 0.000 0.465 265 E N 0.775 120.997 120.200 0.036 0.000 2.481 265 E HA 0.104 4.450 4.350 -0.008 0.000 0.198 265 E C -0.320 176.261 176.600 -0.031 0.000 1.027 265 E CA -0.225 56.185 56.400 0.017 0.000 0.900 265 E CB 0.228 29.949 29.700 0.035 0.000 0.993 265 E HN 0.206 nan 8.360 nan 0.000 0.482 266 R N 0.107 120.589 120.500 -0.030 0.000 2.730 266 R HA -0.120 4.215 4.340 -0.008 0.000 0.290 266 R C -0.871 175.379 176.300 -0.084 0.000 0.964 266 R CA 0.250 56.319 56.100 -0.053 0.000 0.782 266 R CB -2.433 27.823 30.300 -0.074 0.000 2.060 266 R HN -0.094 nan 8.270 nan 0.000 0.503 267 V N 1.112 120.996 119.914 -0.051 0.000 2.443 267 V HA 0.858 4.973 4.120 -0.008 0.000 0.293 267 V C 0.888 177.054 176.094 0.119 0.000 1.021 267 V CA 0.009 62.288 62.300 -0.036 0.000 0.848 267 V CB 2.156 33.942 31.823 -0.061 0.000 0.998 267 V HN 0.796 nan 8.190 nan 0.000 0.424 268 G N 2.822 111.715 108.800 0.154 0.000 2.600 268 G HA2 0.906 4.862 3.960 -0.008 0.000 0.293 268 G HA3 0.906 4.862 3.960 -0.008 0.000 0.293 268 G C -1.424 173.623 174.900 0.245 0.000 1.408 268 G CA -0.020 45.175 45.100 0.158 0.000 0.782 268 G HN 1.110 nan 8.290 nan 0.000 0.482 269 A N -1.637 121.277 122.820 0.157 0.000 2.566 269 A HA 0.750 5.065 4.320 -0.008 0.000 0.292 269 A C -1.225 176.417 177.584 0.096 0.000 1.112 269 A CA -0.408 51.745 52.037 0.193 0.000 0.707 269 A CB 1.603 20.700 19.000 0.162 0.000 1.302 269 A HN 1.881 nan 8.150 nan 0.000 0.409 270 C N 1.311 120.678 119.300 0.112 0.000 2.383 270 C HA 0.775 5.231 4.460 -0.008 0.000 0.330 270 C C -0.207 174.818 174.990 0.059 0.000 1.168 270 C CA -0.007 59.067 59.018 0.093 0.000 1.374 270 C CB -0.249 27.567 27.740 0.126 0.000 2.014 270 C HN 0.819 nan 8.230 nan 0.000 0.439 271 T N 6.575 121.142 114.554 0.021 0.000 2.794 271 T HA 0.438 4.783 4.350 -0.008 0.000 0.280 271 T C -0.627 174.087 174.700 0.023 0.000 0.987 271 T CA -0.350 61.742 62.100 -0.014 0.000 0.993 271 T CB 1.215 70.065 68.868 -0.030 0.000 0.939 271 T HN 0.609 nan 8.240 nan 0.000 0.449 272 L N 4.511 125.707 121.223 -0.045 0.000 2.287 272 L HA 0.676 5.012 4.340 -0.008 0.000 0.287 272 L C -0.409 176.468 176.870 0.012 0.000 1.022 272 L CA -0.765 54.058 54.840 -0.027 0.000 0.814 272 L CB 1.301 43.288 42.059 -0.119 0.000 1.217 272 L HN 0.487 nan 8.230 nan 0.000 0.420 273 V N 3.663 123.625 119.914 0.079 0.000 2.555 273 V HA 0.941 5.057 4.120 -0.008 0.000 0.302 273 V C -0.339 175.800 176.094 0.074 0.000 1.038 273 V CA -0.151 62.178 62.300 0.049 0.000 0.887 273 V CB 1.640 33.474 31.823 0.019 0.000 0.991 273 V HN 0.873 nan 8.190 nan 0.000 0.434 274 A N 4.469 127.321 122.820 0.054 0.000 2.414 274 A HA 0.963 5.279 4.320 -0.008 0.000 0.278 274 A C 1.063 178.679 177.584 0.052 0.000 1.228 274 A CA -0.261 51.823 52.037 0.078 0.000 0.857 274 A CB 1.251 20.303 19.000 0.087 0.000 1.389 274 A HN 2.009 nan 8.150 nan 0.000 0.452 275 A N -0.840 122.011 122.820 0.053 0.000 2.119 275 A HA 0.389 4.704 4.320 -0.008 0.000 0.216 275 A C 0.331 177.926 177.584 0.018 0.000 1.152 275 A CA 1.824 53.882 52.037 0.034 0.000 0.708 275 A CB -0.704 18.318 19.000 0.036 0.000 0.805 275 A HN 1.032 nan 8.150 nan 0.000 0.460 276 D N -4.989 115.424 120.400 0.022 0.000 2.671 276 D HA 0.273 4.909 4.640 -0.008 0.000 0.273 276 D C 0.513 176.824 176.300 0.018 0.000 1.264 276 D CA 0.098 54.106 54.000 0.013 0.000 0.788 276 D CB 0.271 41.081 40.800 0.016 0.000 1.324 276 D HN -0.195 nan 8.370 nan 0.000 0.424 277 S N -0.707 115.000 115.700 0.012 0.000 2.359 277 S HA -0.307 4.159 4.470 -0.008 0.000 0.223 277 S C 1.474 176.093 174.600 0.031 0.000 1.039 277 S CA 2.141 60.350 58.200 0.015 0.000 1.042 277 S CB -0.446 62.761 63.200 0.011 0.000 0.915 277 S HN 0.559 nan 8.310 nan 0.000 0.439 278 E N -0.681 119.539 120.200 0.034 0.000 2.106 278 E HA -0.121 4.224 4.350 -0.008 0.000 0.192 278 E C 1.879 178.514 176.600 0.058 0.000 0.984 278 E CA 1.577 58.003 56.400 0.044 0.000 0.806 278 E CB -0.275 29.447 29.700 0.037 0.000 0.750 278 E HN 0.602 nan 8.360 nan 0.000 0.458 279 T N 0.922 115.512 114.554 0.059 0.000 2.821 279 T HA -0.116 4.229 4.350 -0.008 0.000 0.267 279 T C 2.014 176.774 174.700 0.099 0.000 1.046 279 T CA 1.558 63.705 62.100 0.078 0.000 1.139 279 T CB -0.225 68.688 68.868 0.074 0.000 0.871 279 T HN 0.195 nan 8.240 nan 0.000 0.454 280 V N 1.133 121.093 119.914 0.078 0.000 2.515 280 V HA -0.083 4.032 4.120 -0.008 0.000 0.250 280 V C 1.949 178.114 176.094 0.118 0.000 1.058 280 V CA 1.460 63.806 62.300 0.076 0.000 1.064 280 V CB -0.747 31.079 31.823 0.006 0.000 0.675 280 V HN 0.226 nan 8.190 nan 0.000 0.461 281 D N 0.233 120.699 120.400 0.111 0.000 2.183 281 D HA -0.070 4.565 4.640 -0.008 0.000 0.203 281 D C 2.294 178.689 176.300 0.158 0.000 0.969 281 D CA 1.201 55.290 54.000 0.148 0.000 0.842 281 D CB -0.142 40.718 40.800 0.100 0.000 0.957 281 D HN 0.425 nan 8.370 nan 0.000 0.484 282 R N 0.182 120.763 120.500 0.134 0.000 2.080 282 R HA 0.120 4.455 4.340 -0.008 0.000 0.222 282 R C 2.039 178.442 176.300 0.173 0.000 1.107 282 R CA 0.975 57.150 56.100 0.125 0.000 0.980 282 R CB -0.006 30.354 30.300 0.100 0.000 0.879 282 R HN 0.069 nan 8.270 nan 0.000 0.439 283 A N 0.187 123.136 122.820 0.216 0.000 1.930 283 A HA -0.164 4.152 4.320 -0.008 0.000 0.217 283 A C 1.864 179.646 177.584 0.330 0.000 1.175 283 A CA 0.957 53.192 52.037 0.331 0.000 0.627 283 A CB -0.627 18.579 19.000 0.343 0.000 0.815 283 A HN 0.451 nan 8.150 nan 0.000 0.443 284 F N 1.822 121.803 119.950 0.051 0.000 2.293 284 F HA -0.113 4.409 4.527 -0.007 0.000 0.300 284 F C 2.703 178.517 175.800 0.022 0.000 1.086 284 F CA 1.206 59.195 58.000 -0.019 0.000 1.375 284 F CB -0.412 38.578 39.000 -0.016 0.000 1.045 284 F HN 0.342 nan 8.300 nan 0.000 0.516 285 S N -0.587 115.143 115.700 0.049 0.000 2.383 285 S HA -0.201 4.265 4.470 -0.008 0.000 0.227 285 S C 1.872 176.458 174.600 -0.023 0.000 1.026 285 S CA 0.927 59.096 58.200 -0.052 0.000 0.981 285 S CB -0.617 62.594 63.200 0.018 0.000 0.818 285 S HN 0.425 nan 8.310 nan 0.000 0.472 286 Q N 0.532 120.394 119.800 0.104 0.000 2.167 286 Q HA 0.088 4.424 4.340 -0.008 0.000 0.202 286 Q C 2.102 178.222 176.000 0.199 0.000 0.970 286 Q CA 1.147 57.044 55.803 0.157 0.000 0.855 286 Q CB -0.460 28.418 28.738 0.234 0.000 0.911 286 Q HN 0.720 nan 8.270 nan 0.000 0.438 287 M N 0.571 120.262 119.600 0.152 0.000 2.159 287 M HA -0.191 4.284 4.480 -0.008 0.000 0.263 287 M C 1.740 177.950 176.300 -0.150 0.000 1.063 287 M CA 1.529 56.822 55.300 -0.011 0.000 1.110 287 M CB 0.120 32.606 32.600 -0.190 0.000 1.374 287 M HN -0.021 nan 8.290 nan 0.000 0.411 288 K N -0.146 120.064 120.400 -0.315 0.000 2.103 288 K HA -0.040 4.276 4.320 -0.008 0.000 0.204 288 K C 1.975 178.465 176.600 -0.184 0.000 1.052 288 K CA 1.201 57.294 56.287 -0.323 0.000 0.945 288 K CB -0.257 32.004 32.500 -0.398 0.000 0.722 288 K HN 0.422 nan 8.250 nan 0.000 0.443 289 A N 1.594 124.345 122.820 -0.114 0.000 1.978 289 A HA -0.140 4.175 4.320 -0.008 0.000 0.220 289 A C 2.309 179.857 177.584 -0.060 0.000 1.170 289 A CA 1.910 53.904 52.037 -0.070 0.000 0.636 289 A CB -0.479 18.507 19.000 -0.023 0.000 0.810 289 A HN 0.339 nan 8.150 nan 0.000 0.448 290 A N -0.403 122.401 122.820 -0.027 0.000 1.930 290 A HA 0.093 4.409 4.320 -0.008 0.000 0.215 290 A C 2.063 179.592 177.584 -0.092 0.000 1.176 290 A CA 1.153 53.185 52.037 -0.009 0.000 0.632 290 A CB -0.455 18.598 19.000 0.088 0.000 0.819 290 A HN 0.455 nan 8.150 nan 0.000 0.445 291 I N -0.780 119.693 120.570 -0.162 0.000 2.142 291 I HA -0.244 3.921 4.170 -0.008 0.000 0.240 291 I C 2.625 178.460 176.117 -0.469 0.000 1.078 291 I CA 1.700 62.778 61.300 -0.370 0.000 1.343 291 I CB -0.187 37.624 38.000 -0.315 0.000 1.046 291 I HN 0.266 nan 8.210 nan 0.000 0.405 292 R N 1.665 121.987 120.500 -0.298 0.000 2.127 292 R HA -0.121 4.214 4.340 -0.008 0.000 0.238 292 R C 1.757 177.943 176.300 -0.189 0.000 1.134 292 R CA 1.784 57.742 56.100 -0.238 0.000 0.975 292 R CB -0.507 29.689 30.300 -0.174 0.000 0.865 292 R HN 0.379 nan 8.270 nan 0.000 0.447 293 A N -0.525 122.205 122.820 -0.151 0.000 2.337 293 A HA 0.132 4.448 4.320 -0.008 0.000 0.227 293 A C 1.305 178.833 177.584 -0.092 0.000 1.259 293 A CA 0.279 52.257 52.037 -0.098 0.000 0.870 293 A CB -0.373 18.591 19.000 -0.061 0.000 0.927 293 A HN 0.399 nan 8.150 nan 0.000 0.497 294 N N -0.675 117.928 118.700 -0.161 0.000 2.831 294 N HA 0.055 4.790 4.740 -0.008 0.000 0.233 294 N C 0.928 176.407 175.510 -0.052 0.000 1.031 294 N CA 1.536 54.534 53.050 -0.086 0.000 1.198 294 N CB 0.053 38.502 38.487 -0.063 0.000 1.595 294 N HN 0.420 nan 8.380 nan 0.000 0.588 295 Y N -1.754 118.540 120.300 -0.010 0.000 2.527 295 Y HA 0.580 5.126 4.550 -0.008 0.000 0.247 295 Y C 1.262 177.152 175.900 -0.016 0.000 1.138 295 Y CA 0.352 58.448 58.100 -0.007 0.000 1.228 295 Y CB 0.049 38.508 38.460 -0.001 0.000 1.252 295 Y HN 0.099 nan 8.280 nan 0.000 0.531 296 S N 0.839 116.341 115.700 -0.331 0.000 1.539 296 S HA -0.310 4.155 4.470 -0.008 0.000 0.239 296 S C -0.080 174.407 174.600 -0.189 0.000 0.755 296 S CA 2.029 60.087 58.200 -0.236 0.000 1.322 296 S CB -1.745 61.372 63.200 -0.138 0.000 1.628 296 S HN 0.993 nan 8.310 nan 0.000 0.515 297 N N 0.364 119.072 118.700 0.014 0.000 2.823 297 N HA 0.726 5.461 4.740 -0.008 0.000 0.251 297 N C -3.554 172.128 175.510 0.286 0.000 1.392 297 N CA -1.405 51.706 53.050 0.101 0.000 0.864 297 N CB 1.059 39.566 38.487 0.033 0.000 1.481 297 N HN 0.251 nan 8.380 nan 0.000 0.508 298 P HA 0.476 nan 4.420 nan 0.000 0.285 298 P C -2.726 174.580 177.300 0.009 0.000 1.269 298 P CA -1.608 61.555 63.100 0.106 0.000 0.844 298 P CB -0.013 31.715 31.700 0.045 0.000 1.094 299 P HA 0.001 nan 4.420 nan 0.000 0.257 299 P C 0.420 177.670 177.300 -0.084 0.000 1.189 299 P CA 0.531 63.594 63.100 -0.063 0.000 0.780 299 P CB -0.069 31.577 31.700 -0.089 0.000 0.772 300 A N 3.316 126.108 122.820 -0.046 0.000 1.968 300 A HA -0.204 4.111 4.320 -0.008 0.000 0.217 300 A C 2.020 179.569 177.584 -0.059 0.000 1.169 300 A CA 1.433 53.431 52.037 -0.066 0.000 0.638 300 A CB -1.227 17.757 19.000 -0.025 0.000 0.812 300 A HN 0.575 nan 8.150 nan 0.000 0.446 301 H N -0.176 118.828 119.070 -0.110 0.000 2.270 301 H HA -0.042 4.509 4.556 -0.007 0.000 0.299 301 H C 2.237 177.481 175.328 -0.140 0.000 1.077 301 H CA 2.242 58.228 56.048 -0.104 0.000 1.294 301 H CB -0.603 29.114 29.762 -0.075 0.000 1.371 301 H HN 0.320 nan 8.280 nan 0.000 0.491 302 G N -0.389 108.306 108.800 -0.176 0.000 2.422 302 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.218 302 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.218 302 G C 1.828 176.495 174.900 -0.388 0.000 1.146 302 G CA 0.913 45.841 45.100 -0.285 0.000 0.769 302 G HN 0.616 nan 8.290 nan 0.000 0.547 303 A N 0.409 122.970 122.820 -0.432 0.000 2.014 303 A HA 0.173 4.489 4.320 -0.008 0.000 0.218 303 A C 2.638 179.975 177.584 -0.412 0.000 1.163 303 A CA 1.862 53.517 52.037 -0.637 0.000 0.652 303 A CB -0.335 18.055 19.000 -1.018 0.000 0.808 303 A HN 0.276 nan 8.150 nan 0.000 0.449 304 S N -0.415 115.106 115.700 -0.299 0.000 2.382 304 S HA -0.119 4.347 4.470 -0.008 0.000 0.228 304 S C 1.879 176.340 174.600 -0.232 0.000 1.027 304 S CA 1.352 59.432 58.200 -0.199 0.000 0.991 304 S CB -0.328 62.791 63.200 -0.134 0.000 0.823 304 S HN 0.346 nan 8.310 nan 0.000 0.469 305 V N 1.388 121.103 119.914 -0.332 0.000 2.295 305 V HA -0.137 3.978 4.120 -0.008 0.000 0.246 305 V C 2.301 178.177 176.094 -0.363 0.000 1.049 305 V CA 1.467 63.576 62.300 -0.319 0.000 1.024 305 V CB -0.613 30.983 31.823 -0.378 0.000 0.648 305 V HN 0.338 nan 8.190 nan 0.000 0.447 306 V N 0.237 119.828 119.914 -0.539 0.000 2.392 306 V HA -0.268 3.847 4.120 -0.008 0.000 0.249 306 V C 2.617 178.423 176.094 -0.480 0.000 1.059 306 V CA 2.063 63.863 62.300 -0.833 0.000 1.051 306 V CB -1.062 30.041 31.823 -1.200 0.000 0.658 306 V HN 0.574 nan 8.190 nan 0.000 0.455 307 A N -0.623 122.048 122.820 -0.249 0.000 1.929 307 A HA -0.161 4.155 4.320 -0.008 0.000 0.216 307 A C 2.392 179.881 177.584 -0.158 0.000 1.176 307 A CA 2.162 54.108 52.037 -0.151 0.000 0.628 307 A CB -0.806 18.167 19.000 -0.045 0.000 0.816 307 A HN 0.483 nan 8.150 nan 0.000 0.444 308 T N 0.570 115.022 114.554 -0.170 0.000 2.674 308 T HA -0.116 4.229 4.350 -0.008 0.000 0.265 308 T C 1.825 176.411 174.700 -0.190 0.000 1.039 308 T CA 1.574 63.554 62.100 -0.200 0.000 1.150 308 T CB -0.442 68.302 68.868 -0.207 0.000 0.864 308 T HN 0.402 nan 8.240 nan 0.000 0.427 309 I N 0.835 121.305 120.570 -0.166 0.000 2.091 309 I HA -0.192 3.973 4.170 -0.008 0.000 0.239 309 I C 2.258 178.332 176.117 -0.072 0.000 1.061 309 I CA 1.521 62.763 61.300 -0.097 0.000 1.317 309 I CB -0.436 37.531 38.000 -0.056 0.000 1.031 309 I HN 0.193 nan 8.210 nan 0.000 0.401 310 L N 0.336 121.487 121.223 -0.120 0.000 2.362 310 L HA -0.125 4.211 4.340 -0.008 0.000 0.219 310 L C 2.306 179.141 176.870 -0.057 0.000 1.134 310 L CA 1.167 55.964 54.840 -0.072 0.000 0.807 310 L CB -0.445 41.532 42.059 -0.137 0.000 0.927 310 L HN 0.379 nan 8.230 nan 0.000 0.447 311 S N -2.725 112.925 115.700 -0.084 0.000 2.540 311 S HA 0.106 4.571 4.470 -0.008 0.000 0.218 311 S C 0.561 175.121 174.600 -0.066 0.000 0.977 311 S CA -0.549 57.610 58.200 -0.068 0.000 0.918 311 S CB -0.144 63.011 63.200 -0.076 0.000 0.806 311 S HN 0.367 nan 8.310 nan 0.000 0.496 312 N N 1.998 120.654 118.700 -0.074 0.000 2.479 312 N HA 0.222 4.958 4.740 -0.008 0.000 0.261 312 N C -0.737 174.754 175.510 -0.032 0.000 0.979 312 N CA -0.455 52.550 53.050 -0.075 0.000 0.930 312 N CB 1.521 39.926 38.487 -0.137 0.000 1.172 312 N HN 0.087 nan 8.380 nan 0.000 0.499 313 D N 2.040 122.429 120.400 -0.017 0.000 2.190 313 D HA -0.177 4.459 4.640 -0.008 0.000 0.200 313 D C 1.829 178.132 176.300 0.005 0.000 0.992 313 D CA 0.988 54.988 54.000 0.001 0.000 0.854 313 D CB 0.170 40.968 40.800 -0.002 0.000 0.936 313 D HN 0.619 nan 8.370 nan 0.000 0.462 314 A N 1.020 123.837 122.820 -0.005 0.000 1.845 314 A HA -0.144 4.171 4.320 -0.008 0.000 0.215 314 A C 2.433 180.023 177.584 0.011 0.000 1.195 314 A CA 0.974 53.010 52.037 -0.001 0.000 0.616 314 A CB -0.862 18.132 19.000 -0.009 0.000 0.832 314 A HN 0.189 nan 8.150 nan 0.000 0.443 315 L N -1.343 119.883 121.223 0.005 0.000 2.093 315 L HA -0.132 4.203 4.340 -0.008 0.000 0.208 315 L C 2.827 179.757 176.870 0.100 0.000 1.085 315 L CA 1.448 56.306 54.840 0.029 0.000 0.755 315 L CB -0.399 41.650 42.059 -0.016 0.000 0.904 315 L HN 0.459 nan 8.230 nan 0.000 0.435 316 R N 0.128 120.693 120.500 0.108 0.000 2.096 316 R HA -0.192 4.143 4.340 -0.008 0.000 0.235 316 R C 2.290 178.689 176.300 0.166 0.000 1.127 316 R CA 1.414 57.643 56.100 0.215 0.000 0.968 316 R CB -0.174 30.216 30.300 0.150 0.000 0.861 316 R HN 0.357 nan 8.270 nan 0.000 0.440 317 A N 1.047 123.906 122.820 0.066 0.000 1.858 317 A HA -0.149 4.166 4.320 -0.008 0.000 0.216 317 A C 2.127 179.701 177.584 -0.017 0.000 1.190 317 A CA 1.475 53.515 52.037 0.005 0.000 0.617 317 A CB -0.508 18.489 19.000 -0.004 0.000 0.827 317 A HN 0.332 nan 8.150 nan 0.000 0.443 318 I N -2.310 118.269 120.570 0.015 0.000 2.226 318 I HA -0.267 3.899 4.170 -0.008 0.000 0.245 318 I C 2.424 178.533 176.117 -0.013 0.000 1.100 318 I CA 1.668 62.968 61.300 -0.000 0.000 1.374 318 I CB -0.400 37.615 38.000 0.025 0.000 1.057 318 I HN 0.730 nan 8.210 nan 0.000 0.413 319 W N 2.335 123.568 121.300 -0.112 0.000 2.355 319 W HA -0.206 4.452 4.660 -0.003 0.000 0.309 319 W C 2.343 178.736 176.519 -0.210 0.000 1.206 319 W CA 1.603 58.838 57.345 -0.183 0.000 1.284 319 W CB -0.398 28.926 29.460 -0.226 0.000 1.145 319 W HN 0.058 nan 8.180 nan 0.000 0.502 320 E N -0.412 119.370 120.200 -0.697 0.000 2.118 320 E HA -0.299 4.046 4.350 -0.008 0.000 0.195 320 E C 2.219 178.487 176.600 -0.554 0.000 0.992 320 E CA 1.485 57.383 56.400 -0.837 0.000 0.804 320 E CB -0.253 29.163 29.700 -0.473 0.000 0.741 320 E HN 0.222 nan 8.360 nan 0.000 0.458 321 Q N 0.504 120.097 119.800 -0.345 0.000 2.079 321 Q HA -0.156 4.179 4.340 -0.008 0.000 0.200 321 Q C 1.820 177.655 176.000 -0.274 0.000 0.974 321 Q CA 1.242 56.892 55.803 -0.254 0.000 0.840 321 Q CB -0.001 28.643 28.738 -0.156 0.000 0.898 321 Q HN 0.418 nan 8.270 nan 0.000 0.430 322 E N 0.089 120.119 120.200 -0.283 0.000 2.110 322 E HA -0.183 4.162 4.350 -0.008 0.000 0.193 322 E C 1.982 178.370 176.600 -0.352 0.000 0.988 322 E CA 0.691 56.948 56.400 -0.239 0.000 0.804 322 E CB -0.098 29.516 29.700 -0.143 0.000 0.745 322 E HN 0.122 nan 8.360 nan 0.000 0.458 323 L N 1.090 121.984 121.223 -0.549 0.000 2.056 323 L HA -0.127 4.208 4.340 -0.008 0.000 0.207 323 L C 2.222 178.769 176.870 -0.539 0.000 1.078 323 L CA 1.897 56.375 54.840 -0.604 0.000 0.749 323 L CB -0.752 40.812 42.059 -0.825 0.000 0.901 323 L HN -0.009 nan 8.230 nan 0.000 0.433 324 T N -0.307 113.979 114.554 -0.447 0.000 2.720 324 T HA -0.177 4.168 4.350 -0.008 0.000 0.268 324 T C 1.464 176.001 174.700 -0.272 0.000 1.037 324 T CA 1.617 63.519 62.100 -0.330 0.000 1.144 324 T CB -0.389 68.322 68.868 -0.262 0.000 0.864 324 T HN 0.391 nan 8.240 nan 0.000 0.444 325 D N 1.000 121.255 120.400 -0.242 0.000 2.117 325 D HA -0.022 4.613 4.640 -0.008 0.000 0.197 325 D C 2.108 178.303 176.300 -0.176 0.000 0.987 325 D CA 1.013 54.914 54.000 -0.165 0.000 0.829 325 D CB -0.307 40.424 40.800 -0.115 0.000 0.961 325 D HN 0.427 nan 8.370 nan 0.000 0.460 326 M N -0.054 119.350 119.600 -0.326 0.000 2.099 326 M HA -0.092 4.384 4.480 -0.008 0.000 0.262 326 M C 2.355 178.431 176.300 -0.374 0.000 1.067 326 M CA 1.042 56.065 55.300 -0.462 0.000 1.124 326 M CB -0.277 31.749 32.600 -0.957 0.000 1.353 326 M HN -0.084 nan 8.290 nan 0.000 0.410 327 R N 0.941 121.138 120.500 -0.506 0.000 2.094 327 R HA -0.226 4.110 4.340 -0.008 0.000 0.239 327 R C 2.090 178.304 176.300 -0.144 0.000 1.137 327 R CA 2.180 58.074 56.100 -0.343 0.000 0.943 327 R CB -0.321 29.782 30.300 -0.328 0.000 0.850 327 R HN 0.481 nan 8.270 nan 0.000 0.433 328 Q N -0.334 119.388 119.800 -0.130 0.000 2.096 328 Q HA -0.200 4.135 4.340 -0.008 0.000 0.204 328 Q C 2.295 178.282 176.000 -0.022 0.000 0.982 328 Q CA 1.735 57.498 55.803 -0.067 0.000 0.850 328 Q CB -0.189 28.507 28.738 -0.070 0.000 0.901 328 Q HN 0.324 nan 8.270 nan 0.000 0.422 329 R N 0.608 121.112 120.500 0.007 0.000 2.091 329 R HA -0.169 4.166 4.340 -0.008 0.000 0.238 329 R C 2.015 178.351 176.300 0.060 0.000 1.136 329 R CA 1.373 57.508 56.100 0.059 0.000 0.959 329 R CB -0.184 30.208 30.300 0.153 0.000 0.856 329 R HN 0.267 nan 8.270 nan 0.000 0.437 330 I N 0.535 121.152 120.570 0.078 0.000 2.286 330 I HA -0.253 3.912 4.170 -0.008 0.000 0.245 330 I C 2.510 178.640 176.117 0.021 0.000 1.104 330 I CA 1.217 62.554 61.300 0.062 0.000 1.397 330 I CB -0.266 37.797 38.000 0.104 0.000 1.072 330 I HN 0.270 nan 8.210 nan 0.000 0.417 331 Q N 0.344 120.151 119.800 0.011 0.000 2.096 331 Q HA -0.250 4.085 4.340 -0.008 0.000 0.204 331 Q C 2.375 178.380 176.000 0.008 0.000 0.982 331 Q CA 1.588 57.395 55.803 0.006 0.000 0.850 331 Q CB -0.105 28.630 28.738 -0.005 0.000 0.901 331 Q HN 0.304 nan 8.270 nan 0.000 0.422 332 R N -0.110 120.394 120.500 0.007 0.000 2.073 332 R HA -0.062 4.274 4.340 -0.008 0.000 0.234 332 R C 2.093 178.401 176.300 0.013 0.000 1.134 332 R CA 1.350 57.455 56.100 0.008 0.000 0.952 332 R CB -0.305 29.999 30.300 0.007 0.000 0.850 332 R HN 0.250 nan 8.270 nan 0.000 0.433 333 M N 0.274 119.879 119.600 0.009 0.000 2.229 333 M HA -0.072 4.403 4.480 -0.008 0.000 0.264 333 M C 1.874 178.186 176.300 0.020 0.000 1.063 333 M CA 1.490 56.792 55.300 0.003 0.000 1.114 333 M CB -0.691 31.890 32.600 -0.032 0.000 1.387 333 M HN 0.109 nan 8.290 nan 0.000 0.420 334 R N -0.068 120.440 120.500 0.013 0.000 2.062 334 R HA -0.158 4.177 4.340 -0.008 0.000 0.231 334 R C 2.256 178.595 176.300 0.064 0.000 1.136 334 R CA 1.371 57.492 56.100 0.034 0.000 0.948 334 R CB -0.441 29.868 30.300 0.015 0.000 0.845 334 R HN 0.357 nan 8.270 nan 0.000 0.430 335 Q N 0.793 120.616 119.800 0.037 0.000 2.030 335 Q HA -0.159 4.176 4.340 -0.008 0.000 0.204 335 Q C 2.034 178.054 176.000 0.032 0.000 0.986 335 Q CA 1.267 57.087 55.803 0.027 0.000 0.843 335 Q CB -0.364 28.384 28.738 0.015 0.000 0.904 335 Q HN 0.142 nan 8.270 nan 0.000 0.420 336 L N -0.324 120.923 121.223 0.039 0.000 2.187 336 L HA -0.138 4.198 4.340 -0.008 0.000 0.213 336 L C 1.852 178.763 176.870 0.069 0.000 1.100 336 L CA 1.526 56.389 54.840 0.038 0.000 0.765 336 L CB -0.458 41.622 42.059 0.035 0.000 0.904 336 L HN 0.226 nan 8.230 nan 0.000 0.437 337 F N -0.444 119.458 119.950 -0.081 0.000 2.098 337 F HA -0.120 4.402 4.527 -0.009 0.000 0.294 337 F C 2.387 178.103 175.800 -0.140 0.000 1.107 337 F CA 1.873 59.801 58.000 -0.121 0.000 1.234 337 F CB -0.702 38.216 39.000 -0.136 0.000 1.002 337 F HN 0.013 nan 8.300 nan 0.000 0.472 338 V N -0.951 118.903 119.914 -0.100 0.000 2.626 338 V HA -0.196 3.920 4.120 -0.008 0.000 0.252 338 V C 1.776 177.775 176.094 -0.159 0.000 1.067 338 V CA 2.312 64.485 62.300 -0.212 0.000 1.081 338 V CB -1.239 30.540 31.823 -0.072 0.000 0.686 338 V HN 0.419 nan 8.190 nan 0.000 0.468 339 N N 0.818 119.462 118.700 -0.092 0.000 2.080 339 N HA -0.121 4.614 4.740 -0.008 0.000 0.189 339 N C 1.867 177.323 175.510 -0.091 0.000 1.036 339 N CA 2.071 55.081 53.050 -0.067 0.000 0.846 339 N CB -0.417 38.050 38.487 -0.034 0.000 1.015 339 N HN 0.499 nan 8.380 nan 0.000 0.423 340 T N 1.218 115.711 114.554 -0.101 0.000 2.803 340 T HA -0.113 4.232 4.350 -0.008 0.000 0.269 340 T C 1.689 176.286 174.700 -0.171 0.000 1.052 340 T CA 0.666 62.701 62.100 -0.108 0.000 1.136 340 T CB -0.191 68.628 68.868 -0.081 0.000 0.864 340 T HN 0.054 nan 8.240 nan 0.000 0.467 341 L N 0.928 121.978 121.223 -0.289 0.000 2.027 341 L HA 0.002 4.338 4.340 -0.008 0.000 0.206 341 L C 2.472 179.241 176.870 -0.169 0.000 1.074 341 L CA 1.721 56.351 54.840 -0.349 0.000 0.745 341 L CB -1.077 40.589 42.059 -0.656 0.000 0.898 341 L HN 0.090 nan 8.230 nan 0.000 0.433 342 Q N -0.139 119.594 119.800 -0.111 0.000 2.050 342 Q HA -0.195 4.140 4.340 -0.008 0.000 0.202 342 Q C 2.177 178.152 176.000 -0.042 0.000 0.980 342 Q CA 1.731 57.509 55.803 -0.042 0.000 0.840 342 Q CB -0.311 28.411 28.738 -0.025 0.000 0.898 342 Q HN 0.551 nan 8.270 nan 0.000 0.424 343 E N 0.122 120.291 120.200 -0.051 0.000 2.058 343 E HA -0.148 4.197 4.350 -0.008 0.000 0.194 343 E C 1.377 177.951 176.600 -0.043 0.000 0.997 343 E CA 0.983 57.360 56.400 -0.039 0.000 0.801 343 E CB 0.003 29.680 29.700 -0.038 0.000 0.746 343 E HN 0.087 nan 8.360 nan 0.000 0.450 344 K N -0.445 119.917 120.400 -0.063 0.000 2.555 344 K HA 0.039 4.354 4.320 -0.008 0.000 0.193 344 K C 1.088 177.665 176.600 -0.039 0.000 1.032 344 K CA 0.848 57.103 56.287 -0.054 0.000 1.004 344 K CB 0.446 32.901 32.500 -0.075 0.000 0.804 344 K HN 0.357 nan 8.250 nan 0.000 0.496 345 G N 0.050 108.832 108.800 -0.030 0.000 2.192 345 G HA2 -0.215 3.741 3.960 -0.008 0.000 0.193 345 G HA3 -0.215 3.741 3.960 -0.008 0.000 0.193 345 G C 0.235 175.136 174.900 0.003 0.000 0.999 345 G CA -0.187 44.907 45.100 -0.010 0.000 0.659 345 G HN 0.425 nan 8.290 nan 0.000 0.503 346 A N 0.820 123.638 122.820 -0.003 0.000 2.507 346 A HA 0.436 4.751 4.320 -0.008 0.000 0.281 346 A C 1.351 178.994 177.584 0.098 0.000 1.154 346 A CA 1.320 53.392 52.037 0.059 0.000 0.828 346 A CB -0.627 18.417 19.000 0.074 0.000 1.069 346 A HN 1.126 nan 8.150 nan 0.000 0.522 347 N N 1.843 120.592 118.700 0.082 0.000 2.313 347 N HA -0.223 4.513 4.740 -0.008 0.000 0.196 347 N C 0.722 176.262 175.510 0.049 0.000 0.995 347 N CA 2.208 55.295 53.050 0.062 0.000 0.899 347 N CB -0.028 38.495 38.487 0.060 0.000 0.977 347 N HN 0.773 nan 8.380 nan 0.000 0.451 348 R N -0.726 119.813 120.500 0.065 0.000 2.795 348 R HA 0.196 4.531 4.340 -0.008 0.000 0.275 348 R C -1.698 174.540 176.300 -0.104 0.000 0.981 348 R CA -0.814 55.238 56.100 -0.079 0.000 0.917 348 R CB 1.121 31.287 30.300 -0.223 0.000 1.202 348 R HN 0.091 nan 8.270 nan 0.000 0.469 349 D N 1.771 122.102 120.400 -0.115 0.000 2.346 349 D HA 0.025 4.660 4.640 -0.008 0.000 0.260 349 D C -0.478 175.740 176.300 -0.137 0.000 1.252 349 D CA 0.275 54.255 54.000 -0.034 0.000 0.895 349 D CB 0.335 41.154 40.800 0.031 0.000 1.097 349 D HN 0.381 nan 8.370 nan 0.000 0.489 350 F N 1.907 121.854 119.950 -0.005 0.000 2.647 350 F HA 0.095 4.617 4.527 -0.008 0.000 0.300 350 F C 2.253 177.841 175.800 -0.353 0.000 1.106 350 F CA -0.244 57.637 58.000 -0.198 0.000 1.313 350 F CB 0.081 38.914 39.000 -0.278 0.000 1.007 350 F HN 0.425 nan 8.300 nan 0.000 0.536 351 S N 0.225 115.938 115.700 0.021 0.000 2.419 351 S HA -0.267 4.198 4.470 -0.008 0.000 0.233 351 S C 2.033 176.627 174.600 -0.011 0.000 1.016 351 S CA 1.077 59.282 58.200 0.008 0.000 0.974 351 S CB -1.275 61.967 63.200 0.069 0.000 0.786 351 S HN 0.520 nan 8.310 nan 0.000 0.492 352 F N 1.575 121.598 119.950 0.122 0.000 2.307 352 F HA 0.078 4.600 4.527 -0.007 0.000 0.301 352 F C 1.798 177.682 175.800 0.141 0.000 1.076 352 F CA 0.122 58.201 58.000 0.131 0.000 1.383 352 F CB -0.798 38.300 39.000 0.163 0.000 1.055 352 F HN 0.103 nan 8.300 nan 0.000 0.526 353 I N 1.437 121.666 120.570 -0.569 0.000 2.423 353 I HA -0.254 3.911 4.170 -0.008 0.000 0.254 353 I C 2.312 178.412 176.117 -0.029 0.000 1.151 353 I CA 1.377 62.525 61.300 -0.253 0.000 1.421 353 I CB -0.880 37.003 38.000 -0.194 0.000 1.079 353 I HN 0.346 nan 8.210 nan 0.000 0.431 354 I N 0.091 120.654 120.570 -0.011 0.000 2.876 354 I HA -0.174 3.992 4.170 -0.008 0.000 0.264 354 I C 2.015 178.167 176.117 0.059 0.000 1.204 354 I CA 0.621 61.938 61.300 0.028 0.000 1.485 354 I CB -0.223 37.791 38.000 0.023 0.000 1.103 354 I HN 0.112 nan 8.210 nan 0.000 0.446 355 K N 0.501 120.957 120.400 0.093 0.000 2.365 355 K HA 0.029 4.344 4.320 -0.008 0.000 0.197 355 K C 0.581 177.254 176.600 0.121 0.000 1.042 355 K CA 0.416 56.770 56.287 0.113 0.000 0.987 355 K CB 0.125 32.716 32.500 0.152 0.000 0.779 355 K HN 0.372 nan 8.250 nan 0.000 0.484 356 Q N 0.360 120.239 119.800 0.132 0.000 2.212 356 Q HA 0.245 4.580 4.340 -0.008 0.000 0.238 356 Q C -0.842 175.213 176.000 0.092 0.000 0.955 356 Q CA -0.439 55.444 55.803 0.133 0.000 0.906 356 Q CB 1.401 30.243 28.738 0.174 0.000 1.215 356 Q HN 0.110 nan 8.270 nan 0.000 0.478 357 N N -0.815 117.937 118.700 0.086 0.000 2.272 357 N HA 0.654 5.390 4.740 -0.008 0.000 0.305 357 N C -0.483 175.038 175.510 0.019 0.000 1.103 357 N CA -0.118 52.973 53.050 0.069 0.000 0.791 357 N CB 1.942 40.491 38.487 0.103 0.000 1.356 357 N HN 0.765 nan 8.380 nan 0.000 0.486 358 G N 0.433 109.247 108.800 0.023 0.000 2.584 358 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.229 358 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.229 358 G C 0.321 175.119 174.900 -0.171 0.000 1.320 358 G CA -0.143 44.929 45.100 -0.047 0.000 0.891 358 G HN 0.502 nan 8.290 nan 0.000 0.573 359 M N -0.220 119.088 119.600 -0.487 0.000 2.509 359 M HA 0.348 4.823 4.480 -0.008 0.000 0.250 359 M C 0.088 175.924 176.300 -0.774 0.000 1.132 359 M CA 0.714 55.626 55.300 -0.647 0.000 1.080 359 M CB 0.194 32.256 32.600 -0.897 0.000 1.408 359 M HN 0.224 nan 8.290 nan 0.000 0.484 360 F N -0.809 119.046 119.950 -0.159 0.000 2.470 360 F HA 0.608 5.132 4.527 -0.006 0.000 0.329 360 F C 0.269 176.012 175.800 -0.095 0.000 1.072 360 F CA -1.152 56.764 58.000 -0.139 0.000 0.989 360 F CB 1.624 40.505 39.000 -0.198 0.000 1.193 360 F HN -0.306 nan 8.300 nan 0.000 0.481 361 S N 0.500 116.297 115.700 0.161 0.000 2.567 361 S HA 0.556 5.021 4.470 -0.008 0.000 0.270 361 S C -1.849 172.880 174.600 0.214 0.000 1.152 361 S CA -0.633 57.651 58.200 0.140 0.000 0.835 361 S CB 0.979 64.283 63.200 0.173 0.000 1.115 361 S HN 0.246 nan 8.310 nan 0.000 0.459 362 F N 2.772 122.810 119.950 0.147 0.000 2.411 362 F HA 0.274 4.797 4.527 -0.007 0.000 0.350 362 F C 1.880 177.842 175.800 0.269 0.000 1.114 362 F CA -1.118 56.962 58.000 0.133 0.000 1.135 362 F CB 1.289 40.315 39.000 0.042 0.000 1.120 362 F HN 0.681 nan 8.300 nan 0.000 0.495 363 S N 1.497 117.459 115.700 0.437 0.000 2.474 363 S HA 0.099 4.565 4.470 -0.008 0.000 0.235 363 S C 1.366 176.269 174.600 0.504 0.000 0.997 363 S CA 0.410 58.889 58.200 0.465 0.000 0.949 363 S CB -0.628 62.772 63.200 0.334 0.000 0.766 363 S HN 1.309 nan 8.310 nan 0.000 0.517 364 G N 0.611 109.599 108.800 0.315 0.000 2.291 364 G HA2 -0.125 3.830 3.960 -0.008 0.000 0.271 364 G HA3 -0.125 3.830 3.960 -0.008 0.000 0.271 364 G C -0.616 174.389 174.900 0.176 0.000 1.099 364 G CA 0.094 45.313 45.100 0.199 0.000 0.919 364 G HN 0.478 nan 8.290 nan 0.000 0.496 365 L N -0.255 121.044 121.223 0.128 0.000 2.354 365 L HA 0.795 5.130 4.340 -0.008 0.000 0.264 365 L C 0.823 177.718 176.870 0.042 0.000 1.008 365 L CA -0.455 54.452 54.840 0.112 0.000 0.819 365 L CB 2.067 44.207 42.059 0.135 0.000 1.339 365 L HN 0.156 nan 8.230 nan 0.000 0.420 366 T N 2.019 116.597 114.554 0.040 0.000 2.913 366 T HA 0.095 4.441 4.350 -0.008 0.000 0.297 366 T C 1.199 175.904 174.700 0.008 0.000 1.029 366 T CA -0.219 61.891 62.100 0.016 0.000 1.104 366 T CB 0.774 69.658 68.868 0.027 0.000 0.964 366 T HN 0.540 nan 8.240 nan 0.000 0.532 367 K N 2.183 122.578 120.400 -0.007 0.000 2.074 367 K HA -0.197 4.119 4.320 -0.008 0.000 0.209 367 K C 1.524 178.128 176.600 0.006 0.000 1.048 367 K CA 1.951 58.235 56.287 -0.006 0.000 0.926 367 K CB 0.000 32.495 32.500 -0.009 0.000 0.713 367 K HN 0.547 nan 8.250 nan 0.000 0.444 368 E N 0.585 120.792 120.200 0.012 0.000 2.107 368 E HA -0.120 4.225 4.350 -0.008 0.000 0.191 368 E C 2.174 178.792 176.600 0.030 0.000 0.982 368 E CA 1.115 57.526 56.400 0.018 0.000 0.809 368 E CB -0.044 29.666 29.700 0.018 0.000 0.756 368 E HN 0.401 nan 8.360 nan 0.000 0.459 369 Q N -0.035 119.788 119.800 0.039 0.000 2.124 369 Q HA -0.098 4.237 4.340 -0.008 0.000 0.202 369 Q C 2.151 178.181 176.000 0.051 0.000 0.977 369 Q CA 1.157 56.993 55.803 0.055 0.000 0.850 369 Q CB 0.006 28.783 28.738 0.065 0.000 0.901 369 Q HN 0.157 nan 8.270 nan 0.000 0.429 370 V N 1.060 120.996 119.914 0.035 0.000 2.427 370 V HA -0.234 3.881 4.120 -0.008 0.000 0.248 370 V C 2.068 178.163 176.094 0.001 0.000 1.051 370 V CA 1.443 63.757 62.300 0.023 0.000 1.048 370 V CB -0.396 31.437 31.823 0.016 0.000 0.666 370 V HN 0.373 nan 8.190 nan 0.000 0.456 371 L N -1.116 120.108 121.223 0.002 0.000 2.156 371 L HA -0.072 4.263 4.340 -0.008 0.000 0.208 371 L C 2.798 179.673 176.870 0.007 0.000 1.095 371 L CA 1.111 55.943 54.840 -0.013 0.000 0.770 371 L CB -0.692 41.363 42.059 -0.006 0.000 0.914 371 L HN 0.219 nan 8.230 nan 0.000 0.439 372 R N 0.657 121.185 120.500 0.046 0.000 2.080 372 R HA -0.140 4.195 4.340 -0.008 0.000 0.236 372 R C 2.313 178.721 176.300 0.179 0.000 1.137 372 R CA 1.436 57.594 56.100 0.097 0.000 0.943 372 R CB -0.677 29.700 30.300 0.129 0.000 0.846 372 R HN 0.346 nan 8.270 nan 0.000 0.431 373 L N 0.218 121.547 121.223 0.177 0.000 2.013 373 L HA -0.252 4.084 4.340 -0.008 0.000 0.212 373 L C 2.777 179.710 176.870 0.104 0.000 1.073 373 L CA 1.652 56.618 54.840 0.209 0.000 0.753 373 L CB -0.436 41.670 42.059 0.079 0.000 0.890 373 L HN 0.211 nan 8.230 nan 0.000 0.432 374 R N -0.327 120.127 120.500 -0.077 0.000 2.061 374 R HA -0.116 4.219 4.340 -0.008 0.000 0.230 374 R C 2.252 178.477 176.300 -0.125 0.000 1.140 374 R CA 1.273 57.206 56.100 -0.279 0.000 0.940 374 R CB -0.382 29.657 30.300 -0.435 0.000 0.839 374 R HN 0.413 nan 8.270 nan 0.000 0.429 375 E N 0.911 121.070 120.200 -0.068 0.000 2.051 375 E HA -0.172 4.173 4.350 -0.008 0.000 0.192 375 E C 1.870 178.426 176.600 -0.073 0.000 0.991 375 E CA 1.137 57.507 56.400 -0.049 0.000 0.799 375 E CB -0.021 29.657 29.700 -0.037 0.000 0.748 375 E HN 0.465 nan 8.360 nan 0.000 0.449 376 E N -0.413 119.718 120.200 -0.115 0.000 2.250 376 E HA 0.045 4.390 4.350 -0.008 0.000 0.192 376 E C 0.713 176.983 176.600 -0.549 0.000 0.986 376 E CA 0.436 56.619 56.400 -0.361 0.000 0.849 376 E CB 0.128 29.461 29.700 -0.611 0.000 0.797 376 E HN 0.098 nan 8.360 nan 0.000 0.482 377 F N -0.335 119.624 119.950 0.015 0.000 2.732 377 F HA 0.498 5.021 4.527 -0.007 0.000 0.394 377 F C 1.683 177.526 175.800 0.072 0.000 1.194 377 F CA -0.640 57.383 58.000 0.039 0.000 1.127 377 F CB 0.516 39.536 39.000 0.035 0.000 1.470 377 F HN -0.189 nan 8.300 nan 0.000 0.505 378 G N -0.272 108.737 108.800 0.347 0.000 3.233 378 G HA2 0.322 4.278 3.960 -0.008 0.000 0.234 378 G HA3 0.322 4.278 3.960 -0.008 0.000 0.234 378 G C -0.723 174.413 174.900 0.393 0.000 1.137 378 G CA 0.026 45.329 45.100 0.338 0.000 0.763 378 G HN 0.195 nan 8.290 nan 0.000 0.549 379 V N 1.343 121.413 119.914 0.259 0.000 2.432 379 V HA 0.280 4.396 4.120 -0.008 0.000 0.271 379 V C -0.697 175.448 176.094 0.086 0.000 1.046 379 V CA -0.957 61.466 62.300 0.205 0.000 0.945 379 V CB 0.062 31.951 31.823 0.111 0.000 0.992 379 V HN 0.208 nan 8.190 nan 0.000 0.471 380 Y N 3.566 123.919 120.300 0.088 0.000 2.404 380 Y HA 0.665 5.210 4.550 -0.008 0.000 0.344 380 Y C 0.515 176.423 175.900 0.012 0.000 0.970 380 Y CA -0.118 58.014 58.100 0.055 0.000 1.180 380 Y CB 1.331 39.798 38.460 0.012 0.000 1.138 380 Y HN 0.789 nan 8.280 nan 0.000 0.510 381 A N 2.519 125.385 122.820 0.076 0.000 2.479 381 A HA 0.798 5.114 4.320 -0.008 0.000 0.296 381 A C -1.093 176.534 177.584 0.072 0.000 1.121 381 A CA -0.815 51.267 52.037 0.075 0.000 0.743 381 A CB 0.867 19.907 19.000 0.067 0.000 1.323 381 A HN 0.410 nan 8.150 nan 0.000 0.415 382 V N 1.055 121.017 119.914 0.080 0.000 2.924 382 V HA 0.314 4.429 4.120 -0.008 0.000 0.305 382 V C 1.728 177.856 176.094 0.057 0.000 1.073 382 V CA 0.754 63.096 62.300 0.071 0.000 1.098 382 V CB 1.279 33.146 31.823 0.074 0.000 1.000 382 V HN 1.247 nan 8.190 nan 0.000 0.484 383 A N 2.769 125.611 122.820 0.037 0.000 2.172 383 A HA -0.072 4.243 4.320 -0.008 0.000 0.216 383 A C 2.106 179.683 177.584 -0.012 0.000 1.154 383 A CA 1.365 53.411 52.037 0.014 0.000 0.701 383 A CB -0.502 18.503 19.000 0.008 0.000 0.789 383 A HN 1.009 nan 8.150 nan 0.000 0.465 384 S N -1.628 114.071 115.700 -0.002 0.000 2.555 384 S HA 0.298 4.764 4.470 -0.008 0.000 0.230 384 S C 1.494 175.966 174.600 -0.215 0.000 0.978 384 S CA 0.891 59.029 58.200 -0.103 0.000 0.934 384 S CB -0.508 62.725 63.200 0.054 0.000 0.766 384 S HN 1.808 nan 8.310 nan 0.000 0.533 385 G N 1.517 110.304 108.800 -0.022 0.000 2.159 385 G HA2 -0.316 3.639 3.960 -0.008 0.000 0.256 385 G HA3 -0.316 3.639 3.960 -0.008 0.000 0.256 385 G C 0.086 175.125 174.900 0.232 0.000 0.977 385 G CA 0.079 45.209 45.100 0.049 0.000 0.652 385 G HN 0.680 nan 8.290 nan 0.000 0.531 386 R N 0.393 121.101 120.500 0.346 0.000 2.401 386 R HA 0.468 4.803 4.340 -0.008 0.000 0.299 386 R C 0.617 177.045 176.300 0.214 0.000 1.064 386 R CA 0.421 56.752 56.100 0.384 0.000 1.000 386 R CB 0.553 31.001 30.300 0.246 0.000 0.973 386 R HN 0.685 nan 8.270 nan 0.000 0.438 387 V N 1.403 121.433 119.914 0.194 0.000 2.815 387 V HA 0.458 4.574 4.120 -0.008 0.000 0.314 387 V C -0.553 175.632 176.094 0.152 0.000 1.064 387 V CA -1.107 61.256 62.300 0.106 0.000 0.952 387 V CB 1.889 33.700 31.823 -0.019 0.000 1.020 387 V HN 0.879 nan 8.190 nan 0.000 0.439 388 N N 1.877 120.635 118.700 0.097 0.000 2.457 388 N HA 0.381 5.116 4.740 -0.008 0.000 0.250 388 N C 0.540 175.967 175.510 -0.139 0.000 0.982 388 N CA -0.597 52.455 53.050 0.003 0.000 0.941 388 N CB 1.887 40.410 38.487 0.060 0.000 1.120 388 N HN 0.591 nan 8.380 nan 0.000 0.505 389 V N 3.586 123.381 119.914 -0.198 0.000 2.594 389 V HA -0.174 3.941 4.120 -0.008 0.000 0.253 389 V C 2.100 178.096 176.094 -0.164 0.000 1.069 389 V CA 2.022 64.194 62.300 -0.213 0.000 1.082 389 V CB -0.613 31.098 31.823 -0.187 0.000 0.680 389 V HN 0.868 nan 8.190 nan 0.000 0.469 390 A N 0.064 122.793 122.820 -0.151 0.000 2.216 390 A HA 0.064 4.379 4.320 -0.008 0.000 0.214 390 A C 2.096 179.565 177.584 -0.192 0.000 1.160 390 A CA 1.261 53.204 52.037 -0.157 0.000 0.725 390 A CB -0.531 18.387 19.000 -0.136 0.000 0.784 390 A HN 0.550 nan 8.150 nan 0.000 0.472 391 G N -1.347 107.360 108.800 -0.155 0.000 3.088 391 G HA2 0.355 4.310 3.960 -0.008 0.000 0.217 391 G HA3 0.355 4.310 3.960 -0.008 0.000 0.217 391 G C 0.479 175.312 174.900 -0.112 0.000 1.159 391 G CA -0.342 44.678 45.100 -0.134 0.000 0.760 391 G HN 0.435 nan 8.290 nan 0.000 0.550 392 M N 1.833 121.361 119.600 -0.120 0.000 2.277 392 M HA 0.405 4.880 4.480 -0.008 0.000 0.350 392 M C 0.150 176.410 176.300 -0.067 0.000 1.180 392 M CA -0.143 55.103 55.300 -0.089 0.000 1.103 392 M CB 1.782 34.312 32.600 -0.116 0.000 1.577 392 M HN 0.098 nan 8.290 nan 0.000 0.459 393 T N -1.575 112.957 114.554 -0.037 0.000 2.916 393 T HA 0.499 4.844 4.350 -0.008 0.000 0.292 393 T C -2.176 172.520 174.700 -0.008 0.000 1.055 393 T CA -1.732 60.352 62.100 -0.027 0.000 1.009 393 T CB 1.679 70.533 68.868 -0.023 0.000 1.118 393 T HN 0.420 nan 8.240 nan 0.000 0.497 394 P HA -0.147 nan 4.420 nan 0.000 0.217 394 P C 0.438 177.742 177.300 0.006 0.000 1.148 394 P CA 1.404 64.506 63.100 0.004 0.000 0.828 394 P CB 0.085 31.787 31.700 0.003 0.000 0.783 395 D N 0.538 120.941 120.400 0.005 0.000 2.075 395 D HA -0.148 4.487 4.640 -0.008 0.000 0.196 395 D C 1.602 177.911 176.300 0.014 0.000 0.985 395 D CA 1.609 55.614 54.000 0.009 0.000 0.834 395 D CB -0.809 39.996 40.800 0.008 0.000 0.987 395 D HN 0.297 nan 8.370 nan 0.000 0.452 396 N N -0.028 118.681 118.700 0.014 0.000 2.461 396 N HA -0.048 4.687 4.740 -0.008 0.000 0.188 396 N C 1.318 176.844 175.510 0.026 0.000 1.134 396 N CA 0.200 53.264 53.050 0.023 0.000 0.878 396 N CB -0.247 38.256 38.487 0.027 0.000 0.972 396 N HN 0.084 nan 8.380 nan 0.000 0.456 397 M N 0.901 120.516 119.600 0.025 0.000 2.082 397 M HA -0.048 4.428 4.480 -0.008 0.000 0.258 397 M C 1.927 178.245 176.300 0.029 0.000 1.069 397 M CA 1.787 57.112 55.300 0.041 0.000 1.102 397 M CB -0.591 32.032 32.600 0.038 0.000 1.336 397 M HN 0.320 nan 8.290 nan 0.000 0.404 398 A N 0.131 122.958 122.820 0.011 0.000 1.897 398 A HA 0.010 4.325 4.320 -0.008 0.000 0.215 398 A C -0.324 177.257 177.584 -0.005 0.000 1.181 398 A CA 1.189 53.223 52.037 -0.005 0.000 0.620 398 A CB -2.202 16.796 19.000 -0.004 0.000 0.821 398 A HN 0.498 nan 8.150 nan 0.000 0.443 399 P HA -0.171 nan 4.420 nan 0.000 0.217 399 P C 1.627 178.924 177.300 -0.005 0.000 1.148 399 P CA 1.245 64.355 63.100 0.018 0.000 0.828 399 P CB -0.165 31.563 31.700 0.047 0.000 0.783 400 L N 0.199 121.428 121.223 0.009 0.000 2.023 400 L HA -0.061 4.275 4.340 -0.008 0.000 0.205 400 L C 2.324 179.174 176.870 -0.032 0.000 1.073 400 L CA 1.880 56.726 54.840 0.010 0.000 0.745 400 L CB -1.606 40.488 42.059 0.059 0.000 0.900 400 L HN -0.078 nan 8.230 nan 0.000 0.435 401 C N 0.539 119.817 119.300 -0.036 0.000 2.422 401 C HA -0.077 4.379 4.460 -0.008 0.000 0.279 401 C C 2.571 177.471 174.990 -0.151 0.000 1.305 401 C CA 0.695 59.634 59.018 -0.130 0.000 1.757 401 C CB -1.041 26.598 27.740 -0.167 0.000 1.962 401 C HN 0.600 nan 8.230 nan 0.000 0.499 402 E N 1.330 121.457 120.200 -0.122 0.000 2.077 402 E HA -0.175 4.171 4.350 -0.008 0.000 0.193 402 E C 2.414 178.861 176.600 -0.255 0.000 0.989 402 E CA 1.528 57.849 56.400 -0.131 0.000 0.800 402 E CB -0.347 29.311 29.700 -0.070 0.000 0.746 402 E HN 0.714 nan 8.360 nan 0.000 0.452 403 A N 1.982 124.561 122.820 -0.401 0.000 1.873 403 A HA -0.129 4.186 4.320 -0.008 0.000 0.215 403 A C 2.300 179.549 177.584 -0.558 0.000 1.186 403 A CA 1.239 52.735 52.037 -0.902 0.000 0.616 403 A CB -0.692 17.785 19.000 -0.872 0.000 0.823 403 A HN 0.357 nan 8.150 nan 0.000 0.442 404 I N -1.008 119.394 120.570 -0.280 0.000 2.394 404 I HA -0.033 4.132 4.170 -0.008 0.000 0.251 404 I C 0.855 176.898 176.117 -0.122 0.000 1.136 404 I CA 0.548 61.754 61.300 -0.156 0.000 1.425 404 I CB -0.250 37.701 38.000 -0.083 0.000 1.079 404 I HN 0.079 nan 8.210 nan 0.000 0.425 408 V N -1.355 118.566 119.914 0.012 0.000 3.556 408 V HA 0.494 4.609 4.120 -0.008 0.000 0.287 408 V C 0.856 176.988 176.094 0.064 0.000 1.422 408 V CA -0.131 62.207 62.300 0.062 0.000 1.038 408 V CB -0.611 31.254 31.823 0.071 0.000 0.850 408 V HN 0.312 nan 8.190 nan 0.000 0.437 409 L N 0.000 121.260 121.223 0.062 0.000 2.949 409 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 409 L CA 0.000 54.890 54.840 0.083 0.000 0.813 409 L CB 0.000 42.122 42.059 0.105 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502