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 3ot9_1_C DATA FIRST_RESID 3 DATA SEQUENCE KYKRIFLVVM DSVGIGEAPD AEQFGDLGSD TIGHIAEHMN GLQMPNMVKL DATA SEQUENCE GLGNIREMKG ISKVEKPLGY YTKMQEKSTG KDXMTGHWEI MGLYIDTPFQ DATA SEQUENCE VFPEGFPKEL LDELEEKTGR KIIGNKPASG TEILDELGQE QMETGSLIVY DATA SEQUENCE TSADSVLQIA AHEEVVPLDE LYKICKIARE LTLDEKYMVG RVIARPFVGE DATA SEQUENCE PGNFTRTPNR HDYALKPFGR TVMNELKDSD YDVIAIGKIS DIYDGEGVTE DATA SEQUENCE SLRTKSNMDG MDKLVDTLNM DFTGLSFLNL VDFDALFGHR RDPQGYGEAL DATA SEQUENCE QEYDARLPEV FAKLKEDDLL LITADHGNDP IHPGTDHTRE YVPLLAYSPS DATA SEQUENCE MKEGGQELPL RQTFADIGAT VAENFGVKMP EYGTSFLNEL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.320 176.600 -0.467 0.000 0.988 3 K CA 0.000 56.047 56.287 -0.400 0.000 0.838 3 K CB 0.000 32.194 32.500 -0.510 0.000 1.064 4 Y N 2.872 123.022 120.300 -0.250 0.000 2.313 4 Y HA 0.259 4.810 4.550 0.001 0.000 0.332 4 Y C 1.221 177.012 175.900 -0.182 0.000 1.071 4 Y CA -0.079 57.898 58.100 -0.205 0.000 1.169 4 Y CB 1.707 40.036 38.460 -0.219 0.000 1.192 4 Y HN 0.174 nan 8.280 nan 0.000 0.487 5 K N 2.635 123.098 120.400 0.105 0.000 2.062 5 K HA 0.078 4.399 4.320 0.001 0.000 0.205 5 K C -0.175 176.541 176.600 0.194 0.000 1.051 5 K CA 1.037 57.408 56.287 0.141 0.000 0.941 5 K CB 0.309 32.840 32.500 0.052 0.000 0.719 5 K HN 0.670 nan 8.250 nan 0.000 0.440 6 R N 0.409 120.950 120.500 0.069 0.000 2.628 6 R HA 0.447 4.787 4.340 0.001 0.000 0.288 6 R C -1.030 175.242 176.300 -0.047 0.000 0.980 6 R CA -0.638 55.396 56.100 -0.110 0.000 0.891 6 R CB 2.054 32.006 30.300 -0.580 0.000 1.188 6 R HN 0.020 nan 8.270 nan 0.000 0.450 7 I N 2.885 123.428 120.570 -0.045 0.000 2.406 7 I HA 0.352 4.522 4.170 0.001 0.000 0.290 7 I C -0.939 175.050 176.117 -0.214 0.000 0.999 7 I CA -0.689 60.570 61.300 -0.068 0.000 1.124 7 I CB 1.327 39.345 38.000 0.030 0.000 1.289 7 I HN 0.403 nan 8.210 nan 0.000 0.441 8 F N 6.972 126.996 119.950 0.122 0.000 2.361 8 F HA 0.401 4.928 4.527 0.000 0.000 0.364 8 F C -0.236 175.627 175.800 0.106 0.000 1.117 8 F CA -0.711 57.383 58.000 0.155 0.000 1.071 8 F CB 1.265 40.370 39.000 0.174 0.000 1.188 8 F HN 0.220 nan 8.300 nan 0.000 0.464 9 L N 5.486 126.830 121.223 0.202 0.000 2.287 9 L HA 0.697 5.037 4.340 0.001 0.000 0.287 9 L C -1.033 176.004 176.870 0.278 0.000 1.022 9 L CA -0.620 54.281 54.840 0.101 0.000 0.814 9 L CB 1.258 43.153 42.059 -0.272 0.000 1.217 9 L HN 0.322 nan 8.230 nan 0.000 0.420 10 V N 6.167 126.234 119.914 0.256 0.000 2.378 10 V HA 0.419 4.540 4.120 0.001 0.000 0.288 10 V C -0.293 175.935 176.094 0.223 0.000 1.016 10 V CA -0.731 61.737 62.300 0.280 0.000 0.840 10 V CB 1.725 33.706 31.823 0.262 0.000 0.994 10 V HN 0.484 nan 8.190 nan 0.000 0.431 11 V N 6.642 126.717 119.914 0.269 0.000 2.348 11 V HA 0.339 4.459 4.120 0.001 0.000 0.270 11 V C 0.349 176.504 176.094 0.101 0.000 1.037 11 V CA -0.288 62.106 62.300 0.156 0.000 0.872 11 V CB 1.233 33.180 31.823 0.206 0.000 1.002 11 V HN 0.849 nan 8.190 nan 0.000 0.464 12 M N 4.391 123.991 119.600 -0.001 0.000 2.383 12 M HA 0.220 4.701 4.480 0.001 0.000 0.337 12 M C 0.233 176.527 176.300 -0.009 0.000 1.422 12 M CA 0.039 55.327 55.300 -0.020 0.000 1.333 12 M CB -0.086 32.311 32.600 -0.338 0.000 1.488 12 M HN 0.522 nan 8.290 nan 0.000 0.454 13 D N 2.869 123.353 120.400 0.140 0.000 2.450 13 D HA -0.023 4.617 4.640 0.001 0.000 0.247 13 D C 0.717 176.962 176.300 -0.093 0.000 1.162 13 D CA 1.150 55.156 54.000 0.009 0.000 0.879 13 D CB 0.691 41.542 40.800 0.086 0.000 1.163 13 D HN 0.952 nan 8.370 nan 0.000 0.472 14 S N 1.157 116.587 115.700 -0.449 0.000 2.857 14 S HA -0.206 4.264 4.470 0.001 0.000 0.268 14 S C 0.223 174.722 174.600 -0.169 0.000 1.297 14 S CA 0.730 58.650 58.200 -0.467 0.000 1.280 14 S CB -1.961 61.141 63.200 -0.164 0.000 1.562 14 S HN 0.275 nan 8.310 nan 0.000 0.661 15 V N 2.886 122.687 119.914 -0.187 0.000 2.149 15 V HA 0.573 4.693 4.120 0.001 0.000 0.245 15 V C 1.462 177.442 176.094 -0.190 0.000 1.349 15 V CA 0.209 62.391 62.300 -0.197 0.000 1.289 15 V CB -0.510 31.097 31.823 -0.359 0.000 1.401 15 V HN 0.718 nan 8.190 nan 0.000 0.501 16 G N 2.387 111.095 108.800 -0.153 0.000 2.537 16 G HA2 0.506 4.466 3.960 0.001 0.000 0.273 16 G HA3 0.506 4.466 3.960 0.001 0.000 0.273 16 G C 0.071 174.910 174.900 -0.101 0.000 1.189 16 G CA -0.441 44.595 45.100 -0.106 0.000 0.881 16 G HN 0.607 nan 8.290 nan 0.000 0.535 17 I N 0.630 121.176 120.570 -0.040 0.000 3.491 17 I HA 0.492 4.663 4.170 0.001 0.000 0.332 17 I C 0.484 176.610 176.117 0.014 0.000 1.565 17 I CA 0.493 61.770 61.300 -0.039 0.000 1.050 17 I CB -0.221 37.753 38.000 -0.043 0.000 1.348 17 I HN 0.967 nan 8.210 nan 0.000 0.506 18 G N 1.760 110.568 108.800 0.014 0.000 2.592 18 G HA2 -0.094 3.866 3.960 0.001 0.000 0.685 18 G HA3 -0.094 3.866 3.960 0.001 0.000 0.685 18 G C -0.642 174.310 174.900 0.085 0.000 1.278 18 G CA -0.541 44.584 45.100 0.042 0.000 0.822 18 G HN 0.487 nan 8.290 nan 0.000 0.652 19 E N 0.935 121.152 120.200 0.028 0.000 2.568 19 E HA 0.409 4.759 4.350 0.001 0.000 0.262 19 E C 0.854 177.380 176.600 -0.123 0.000 0.961 19 E CA 0.272 56.656 56.400 -0.026 0.000 0.945 19 E CB 0.835 30.541 29.700 0.011 0.000 0.924 19 E HN 1.612 nan 8.360 nan 0.000 0.467 20 A N 4.257 126.911 122.820 -0.277 0.000 2.346 20 A HA 0.228 4.548 4.320 0.001 0.000 0.252 20 A C -1.465 175.954 177.584 -0.274 0.000 1.089 20 A CA -1.229 50.487 52.037 -0.535 0.000 0.797 20 A CB -0.071 18.668 19.000 -0.435 0.000 1.047 20 A HN 0.657 nan 8.150 nan 0.000 0.494 21 P HA -0.095 nan 4.420 nan 0.000 0.222 21 P C 0.133 177.427 177.300 -0.010 0.000 1.147 21 P CA 1.592 64.658 63.100 -0.057 0.000 0.790 21 P CB 0.040 31.732 31.700 -0.014 0.000 0.780 22 D N -1.730 118.666 120.400 -0.006 0.000 2.427 22 D HA 0.182 4.822 4.640 0.001 0.000 0.224 22 D C 1.356 177.773 176.300 0.195 0.000 1.157 22 D CA -0.315 53.743 54.000 0.097 0.000 0.828 22 D CB -0.735 40.157 40.800 0.153 0.000 0.974 22 D HN -0.008 nan 8.370 nan 0.000 0.498 23 A N 0.770 123.649 122.820 0.098 0.000 2.019 23 A HA -0.214 4.106 4.320 0.001 0.000 0.219 23 A C 2.072 179.763 177.584 0.178 0.000 1.164 23 A CA 1.153 53.265 52.037 0.126 0.000 0.644 23 A CB -0.490 18.528 19.000 0.031 0.000 0.805 23 A HN 0.239 nan 8.150 nan 0.000 0.449 24 E N 0.303 120.576 120.200 0.122 0.000 2.077 24 E HA -0.239 4.111 4.350 0.001 0.000 0.193 24 E C 2.037 178.676 176.600 0.066 0.000 0.989 24 E CA 1.570 58.022 56.400 0.087 0.000 0.800 24 E CB -0.279 29.453 29.700 0.054 0.000 0.746 24 E HN 0.786 nan 8.360 nan 0.000 0.452 25 Q N -1.016 118.811 119.800 0.045 0.000 2.135 25 Q HA -0.151 4.189 4.340 0.001 0.000 0.204 25 Q C 1.747 177.614 176.000 -0.222 0.000 0.981 25 Q CA 1.498 57.226 55.803 -0.126 0.000 0.856 25 Q CB -0.166 28.421 28.738 -0.251 0.000 0.902 25 Q HN 0.303 nan 8.270 nan 0.000 0.425 26 F N -0.872 119.073 119.950 -0.007 0.000 2.765 26 F HA 0.241 4.769 4.527 0.001 0.000 0.302 26 F C 1.272 177.086 175.800 0.022 0.000 1.111 26 F CA 0.345 58.342 58.000 -0.006 0.000 1.359 26 F CB 0.595 39.585 39.000 -0.017 0.000 1.097 26 F HN 0.076 nan 8.300 nan 0.000 0.577 27 G N 0.888 109.788 108.800 0.165 0.000 2.246 27 G HA2 -0.276 3.685 3.960 0.001 0.000 0.273 27 G HA3 -0.276 3.685 3.960 0.001 0.000 0.273 27 G C 0.066 175.107 174.900 0.235 0.000 1.055 27 G CA 0.415 45.607 45.100 0.154 0.000 0.851 27 G HN 0.368 nan 8.290 nan 0.000 0.500 28 D N -0.180 120.346 120.400 0.210 0.000 2.623 28 D HA 0.194 4.834 4.640 0.001 0.000 0.252 28 D C 1.440 177.840 176.300 0.167 0.000 1.294 28 D CA -0.299 53.807 54.000 0.177 0.000 0.824 28 D CB 0.247 41.060 40.800 0.022 0.000 1.070 28 D HN 0.468 nan 8.370 nan 0.000 0.487 29 L N 0.118 121.443 121.223 0.171 0.000 2.514 29 L HA 0.198 4.538 4.340 0.001 0.000 0.280 29 L C 1.746 178.718 176.870 0.169 0.000 1.223 29 L CA 0.837 55.756 54.840 0.132 0.000 0.864 29 L CB 0.418 42.537 42.059 0.100 0.000 1.118 29 L HN 0.328 nan 8.230 nan 0.000 0.494 30 G N 1.435 110.319 108.800 0.140 0.000 2.205 30 G HA2 -0.310 3.651 3.960 0.001 0.000 0.261 30 G HA3 -0.310 3.651 3.960 0.001 0.000 0.261 30 G C 0.349 175.398 174.900 0.248 0.000 0.980 30 G CA 0.291 45.497 45.100 0.177 0.000 0.632 30 G HN 0.812 nan 8.290 nan 0.000 0.533 31 S N -0.081 115.732 115.700 0.189 0.000 2.562 31 S HA 0.485 4.955 4.470 0.001 0.000 0.281 31 S C -0.270 174.332 174.600 0.004 0.000 1.333 31 S CA 0.612 58.891 58.200 0.132 0.000 1.052 31 S CB 2.041 65.206 63.200 -0.059 0.000 0.884 31 S HN 0.734 nan 8.310 nan 0.000 0.506 32 D N 1.282 121.628 120.400 -0.091 0.000 2.349 32 D HA 0.211 4.852 4.640 0.001 0.000 0.224 32 D C 0.659 176.789 176.300 -0.283 0.000 1.323 32 D CA -0.354 53.461 54.000 -0.308 0.000 0.917 32 D CB 0.512 40.927 40.800 -0.642 0.000 1.524 32 D HN 0.468 nan 8.370 nan 0.000 0.505 33 T N 2.768 117.219 114.554 -0.171 0.000 2.614 33 T HA -0.077 4.273 4.350 0.001 0.000 0.263 33 T C 2.036 176.571 174.700 -0.276 0.000 1.055 33 T CA 0.634 62.616 62.100 -0.197 0.000 1.162 33 T CB 0.101 68.851 68.868 -0.197 0.000 0.863 33 T HN 0.435 nan 8.240 nan 0.000 0.414 34 I N 1.566 121.983 120.570 -0.255 0.000 2.226 34 I HA -0.080 4.090 4.170 0.001 0.000 0.245 34 I C 2.937 178.947 176.117 -0.178 0.000 1.100 34 I CA 1.445 62.605 61.300 -0.233 0.000 1.374 34 I CB -1.866 36.025 38.000 -0.183 0.000 1.057 34 I HN 0.352 nan 8.210 nan 0.000 0.413 35 G N -0.052 108.632 108.800 -0.194 0.000 2.440 35 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 35 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 35 G C 1.560 176.397 174.900 -0.104 0.000 1.154 35 G CA 0.919 45.912 45.100 -0.180 0.000 0.767 35 G HN 0.493 nan 8.290 nan 0.000 0.552 36 H N -0.423 118.612 119.070 -0.059 0.000 2.470 36 H HA 0.192 4.749 4.556 0.001 0.000 0.289 36 H C 2.563 177.871 175.328 -0.033 0.000 1.033 36 H CA 0.242 56.270 56.048 -0.033 0.000 1.331 36 H CB 0.189 29.937 29.762 -0.023 0.000 1.414 36 H HN 0.311 nan 8.280 nan 0.000 0.545 37 I N 0.705 121.277 120.570 0.003 0.000 2.252 37 I HA -0.242 3.928 4.170 0.001 0.000 0.245 37 I C 2.704 178.840 176.117 0.031 0.000 1.102 37 I CA 0.873 62.152 61.300 -0.035 0.000 1.385 37 I CB -0.213 37.660 38.000 -0.211 0.000 1.064 37 I HN 0.294 nan 8.210 nan 0.000 0.414 38 A N 0.485 123.300 122.820 -0.008 0.000 1.908 38 A HA -0.244 4.077 4.320 0.001 0.000 0.218 38 A C 2.217 179.818 177.584 0.028 0.000 1.181 38 A CA 1.822 53.858 52.037 -0.001 0.000 0.627 38 A CB -0.616 18.366 19.000 -0.030 0.000 0.818 38 A HN 0.454 nan 8.150 nan 0.000 0.445 39 E N -1.553 118.683 120.200 0.059 0.000 2.077 39 E HA -0.245 4.105 4.350 0.001 0.000 0.193 39 E C 1.967 178.609 176.600 0.069 0.000 0.989 39 E CA 1.441 57.882 56.400 0.069 0.000 0.800 39 E CB -0.299 29.470 29.700 0.114 0.000 0.746 39 E HN 0.887 nan 8.360 nan 0.000 0.452 40 H N 0.363 119.442 119.070 0.015 0.000 2.321 40 H HA -0.046 4.510 4.556 0.001 0.000 0.300 40 H C 1.732 177.062 175.328 0.002 0.000 1.087 40 H CA 1.540 57.593 56.048 0.008 0.000 1.319 40 H CB 0.146 29.915 29.762 0.011 0.000 1.379 40 H HN 0.020 nan 8.280 nan 0.000 0.501 41 M N 0.317 119.919 119.600 0.003 0.000 2.659 41 M HA -0.027 4.453 4.480 0.001 0.000 0.243 41 M C 0.725 176.984 176.300 -0.068 0.000 1.111 41 M CA 0.480 55.752 55.300 -0.047 0.000 1.070 41 M CB -0.990 31.627 32.600 0.028 0.000 1.525 41 M HN 0.368 nan 8.290 nan 0.000 0.517 42 N N 2.348 121.010 118.700 -0.064 0.000 2.714 42 N HA -0.138 4.602 4.740 0.001 0.000 0.252 42 N C -0.070 175.422 175.510 -0.030 0.000 1.014 42 N CA 1.294 54.317 53.050 -0.045 0.000 0.735 42 N CB -1.053 37.399 38.487 -0.059 0.000 0.924 42 N HN 0.737 nan 8.380 nan 0.000 0.540 43 G N -0.561 108.226 108.800 -0.020 0.000 2.949 43 G HA2 0.075 4.035 3.960 0.001 0.000 0.658 43 G HA3 0.075 4.035 3.960 0.001 0.000 0.658 43 G C -0.866 174.025 174.900 -0.014 0.000 1.194 43 G CA -0.379 44.710 45.100 -0.019 0.000 1.204 43 G HN 0.428 nan 8.290 nan 0.000 0.524 44 L N 1.670 122.885 121.223 -0.014 0.000 2.367 44 L HA 0.502 4.842 4.340 0.001 0.000 0.275 44 L C 0.792 177.655 176.870 -0.011 0.000 1.129 44 L CA 0.369 55.204 54.840 -0.009 0.000 0.839 44 L CB 0.857 42.905 42.059 -0.018 0.000 1.133 44 L HN 0.588 nan 8.230 nan 0.000 0.453 45 Q N 6.695 126.493 119.800 -0.002 0.000 2.563 45 Q HA 0.382 4.722 4.340 0.001 0.000 0.232 45 Q C -0.832 175.168 176.000 -0.001 0.000 1.106 45 Q CA 0.175 55.975 55.803 -0.006 0.000 0.913 45 Q CB 0.673 29.408 28.738 -0.005 0.000 1.175 45 Q HN 0.621 nan 8.270 nan 0.000 0.540 46 M N 2.991 122.587 119.600 -0.006 0.000 2.746 46 M HA 0.217 4.698 4.480 0.001 0.000 0.209 46 M C -1.915 174.376 176.300 -0.015 0.000 1.077 46 M CA -1.609 53.689 55.300 -0.004 0.000 0.695 46 M CB 1.136 33.745 32.600 0.015 0.000 1.416 46 M HN 0.185 nan 8.290 nan 0.000 0.459 47 P HA -0.118 nan 4.420 nan 0.000 0.218 47 P C 0.392 177.688 177.300 -0.006 0.000 1.149 47 P CA 1.673 64.761 63.100 -0.020 0.000 0.817 47 P CB 0.080 31.769 31.700 -0.017 0.000 0.785 48 N N -0.830 117.879 118.700 0.015 0.000 2.171 48 N HA -0.043 4.697 4.740 0.001 0.000 0.184 48 N C 1.977 177.552 175.510 0.108 0.000 1.021 48 N CA 1.056 54.169 53.050 0.104 0.000 0.854 48 N CB -0.452 38.087 38.487 0.087 0.000 0.994 48 N HN -0.040 nan 8.380 nan 0.000 0.426 49 M N 0.425 120.054 119.600 0.048 0.000 2.159 49 M HA -0.076 4.404 4.480 0.001 0.000 0.263 49 M C 1.932 178.221 176.300 -0.018 0.000 1.063 49 M CA 0.959 56.286 55.300 0.045 0.000 1.110 49 M CB -0.715 31.920 32.600 0.057 0.000 1.374 49 M HN 0.046 nan 8.290 nan 0.000 0.411 50 V N 0.462 120.353 119.914 -0.039 0.000 2.295 50 V HA -0.289 3.831 4.120 0.001 0.000 0.246 50 V C 2.330 178.358 176.094 -0.109 0.000 1.049 50 V CA 1.683 63.936 62.300 -0.079 0.000 1.024 50 V CB -0.709 31.073 31.823 -0.068 0.000 0.648 50 V HN 0.459 nan 8.190 nan 0.000 0.447 51 K N -0.241 120.100 120.400 -0.098 0.000 2.074 51 K HA -0.194 4.127 4.320 0.001 0.000 0.209 51 K C 2.049 178.514 176.600 -0.225 0.000 1.048 51 K CA 1.536 57.730 56.287 -0.155 0.000 0.926 51 K CB -0.363 32.043 32.500 -0.157 0.000 0.713 51 K HN 0.378 nan 8.250 nan 0.000 0.444 52 L N -0.998 120.104 121.223 -0.202 0.000 2.141 52 L HA -0.072 4.269 4.340 0.001 0.000 0.209 52 L C 1.334 178.121 176.870 -0.138 0.000 1.094 52 L CA 1.098 55.812 54.840 -0.210 0.000 0.763 52 L CB -0.072 41.932 42.059 -0.091 0.000 0.908 52 L HN 0.549 nan 8.230 nan 0.000 0.437 53 G N -1.172 107.526 108.800 -0.170 0.000 2.148 53 G HA2 -0.200 3.760 3.960 0.001 0.000 0.120 53 G HA3 -0.200 3.760 3.960 0.001 0.000 0.120 53 G C 0.451 175.166 174.900 -0.309 0.000 1.034 53 G CA 0.053 44.968 45.100 -0.308 0.000 0.710 53 G HN 0.105 nan 8.290 nan 0.000 0.495 54 L N 1.418 122.540 121.223 -0.169 0.000 2.012 54 L HA 0.209 4.549 4.340 0.001 0.000 0.210 54 L C 2.543 179.314 176.870 -0.165 0.000 1.073 54 L CA 3.546 58.310 54.840 -0.127 0.000 0.748 54 L CB -0.675 41.342 42.059 -0.071 0.000 0.891 54 L HN 0.362 nan 8.230 nan 0.000 0.431 55 G N -1.113 107.581 108.800 -0.177 0.000 2.471 55 G HA2 -0.230 3.730 3.960 0.001 0.000 0.219 55 G HA3 -0.230 3.730 3.960 0.001 0.000 0.219 55 G C 1.383 176.149 174.900 -0.223 0.000 1.125 55 G CA 0.642 45.641 45.100 -0.168 0.000 0.775 55 G HN 0.522 nan 8.290 nan 0.000 0.548 56 N N 0.375 118.850 118.700 -0.375 0.000 2.354 56 N HA -0.001 4.739 4.740 0.001 0.000 0.179 56 N C 2.125 177.411 175.510 -0.373 0.000 1.021 56 N CA 0.565 53.291 53.050 -0.539 0.000 0.887 56 N CB 0.069 37.836 38.487 -1.201 0.000 0.974 56 N HN 0.345 nan 8.380 nan 0.000 0.437 57 I N 0.167 120.578 120.570 -0.266 0.000 2.163 57 I HA -0.119 4.052 4.170 0.001 0.000 0.240 57 I C 1.117 177.184 176.117 -0.082 0.000 1.081 57 I CA 0.928 62.190 61.300 -0.063 0.000 1.353 57 I CB 0.075 38.048 38.000 -0.045 0.000 1.054 57 I HN -0.016 nan 8.210 nan 0.000 0.407 58 R N 0.536 120.972 120.500 -0.105 0.000 2.561 58 R HA 0.240 4.580 4.340 0.001 0.000 0.266 58 R C -1.334 174.910 176.300 -0.093 0.000 1.091 58 R CA -0.525 55.520 56.100 -0.091 0.000 0.927 58 R CB 1.583 31.832 30.300 -0.085 0.000 1.240 58 R HN 0.025 nan 8.270 nan 0.000 0.449 59 E N 4.321 124.473 120.200 -0.080 0.000 2.289 59 E HA 0.271 4.622 4.350 0.001 0.000 0.278 59 E C -0.420 176.142 176.600 -0.063 0.000 1.032 59 E CA 0.057 56.413 56.400 -0.074 0.000 0.854 59 E CB 1.474 31.136 29.700 -0.064 0.000 1.046 59 E HN 0.345 nan 8.360 nan 0.000 0.409 60 M N 1.498 121.060 119.600 -0.063 0.000 2.667 60 M HA 0.291 4.771 4.480 0.001 0.000 0.286 60 M C -0.462 175.811 176.300 -0.044 0.000 1.270 60 M CA -0.947 54.320 55.300 -0.055 0.000 0.826 60 M CB 2.048 34.606 32.600 -0.069 0.000 1.743 60 M HN 0.157 nan 8.290 nan 0.000 0.460 61 K N 0.629 121.009 120.400 -0.033 0.000 2.430 61 K HA 0.241 4.561 4.320 0.001 0.000 0.280 61 K C 0.862 177.445 176.600 -0.028 0.000 1.063 61 K CA 1.540 57.812 56.287 -0.025 0.000 1.071 61 K CB -0.180 32.312 32.500 -0.013 0.000 0.899 61 K HN 0.812 nan 8.250 nan 0.000 0.473 62 G N 3.913 112.695 108.800 -0.030 0.000 2.253 62 G HA2 -0.267 3.693 3.960 0.001 0.000 0.251 62 G HA3 -0.267 3.693 3.960 0.001 0.000 0.251 62 G C 0.147 175.025 174.900 -0.037 0.000 0.998 62 G CA 0.240 45.322 45.100 -0.030 0.000 0.621 62 G HN 0.608 nan 8.290 nan 0.000 0.524 63 I N 2.141 122.684 120.570 -0.045 0.000 2.388 63 I HA 0.560 4.730 4.170 0.001 0.000 0.281 63 I C 0.265 176.342 176.117 -0.067 0.000 1.046 63 I CA -0.382 60.884 61.300 -0.057 0.000 1.187 63 I CB 1.605 39.568 38.000 -0.062 0.000 1.351 63 I HN 0.103 nan 8.210 nan 0.000 0.472 64 S N 5.007 120.665 115.700 -0.070 0.000 2.664 64 S HA 0.528 4.998 4.470 0.001 0.000 0.304 64 S C -0.303 174.236 174.600 -0.102 0.000 1.099 64 S CA -0.869 57.284 58.200 -0.077 0.000 1.003 64 S CB 1.179 64.341 63.200 -0.062 0.000 1.092 64 S HN 0.633 nan 8.310 nan 0.000 0.525 65 K N 1.065 121.398 120.400 -0.112 0.000 2.258 65 K HA 0.465 4.786 4.320 0.001 0.000 0.264 65 K C -0.135 176.390 176.600 -0.126 0.000 1.007 65 K CA -0.673 55.526 56.287 -0.148 0.000 0.941 65 K CB 0.324 32.735 32.500 -0.148 0.000 0.966 65 K HN 0.323 nan 8.250 nan 0.000 0.480 66 V N -1.004 118.821 119.914 -0.148 0.000 2.881 66 V HA 0.240 4.361 4.120 0.001 0.000 0.316 66 V C 1.050 177.081 176.094 -0.104 0.000 1.070 66 V CA -0.780 61.450 62.300 -0.116 0.000 0.976 66 V CB 1.609 33.359 31.823 -0.121 0.000 1.038 66 V HN 1.079 nan 8.190 nan 0.000 0.446 67 E N 1.139 121.293 120.200 -0.077 0.000 2.072 67 E HA -0.085 4.265 4.350 0.001 0.000 0.190 67 E C 0.865 177.429 176.600 -0.059 0.000 0.982 67 E CA 1.027 57.391 56.400 -0.059 0.000 0.803 67 E CB 0.278 29.950 29.700 -0.047 0.000 0.755 67 E HN 0.696 nan 8.360 nan 0.000 0.453 68 K N 1.548 121.906 120.400 -0.070 0.000 2.423 68 K HA 0.239 4.560 4.320 0.001 0.000 0.234 68 K C -2.680 173.860 176.600 -0.099 0.000 1.051 68 K CA -2.224 54.020 56.287 -0.072 0.000 1.021 68 K CB 1.330 33.792 32.500 -0.063 0.000 1.474 68 K HN -0.106 nan 8.250 nan 0.000 0.474 69 P HA 0.049 nan 4.420 nan 0.000 0.276 69 P C 0.494 177.711 177.300 -0.138 0.000 1.230 69 P CA -0.276 62.751 63.100 -0.122 0.000 0.776 69 P CB 0.923 32.589 31.700 -0.057 0.000 0.888 70 L N 0.987 122.066 121.223 -0.240 0.000 2.042 70 L HA -0.057 4.284 4.340 0.001 0.000 0.210 70 L C 1.491 178.312 176.870 -0.082 0.000 1.076 70 L CA 1.961 56.596 54.840 -0.343 0.000 0.749 70 L CB -0.706 40.797 42.059 -0.926 0.000 0.893 70 L HN 0.562 nan 8.230 nan 0.000 0.432 71 G N -3.206 105.576 108.800 -0.031 0.000 3.176 71 G HA2 0.435 4.395 3.960 0.001 0.000 0.272 71 G HA3 0.435 4.395 3.960 0.001 0.000 0.272 71 G C -1.654 173.307 174.900 0.102 0.000 1.349 71 G CA -0.599 44.618 45.100 0.196 0.000 0.953 71 G HN -0.169 nan 8.290 nan 0.000 0.559 72 Y N -0.551 119.816 120.300 0.111 0.000 2.326 72 Y HA 0.533 5.083 4.550 0.001 0.000 0.324 72 Y C 0.004 175.927 175.900 0.038 0.000 1.291 72 Y CA 0.177 58.275 58.100 -0.003 0.000 1.348 72 Y CB 1.487 39.900 38.460 -0.078 0.000 1.294 72 Y HN 0.613 nan 8.280 nan 0.000 0.525 73 Y N -1.636 118.697 120.300 0.055 0.000 2.552 73 Y HA 0.748 5.298 4.550 0.001 0.000 0.337 73 Y C -0.638 175.219 175.900 -0.071 0.000 1.094 73 Y CA -1.016 57.063 58.100 -0.035 0.000 1.028 73 Y CB 1.842 40.271 38.460 -0.052 0.000 1.321 73 Y HN 0.668 nan 8.280 nan 0.000 0.456 74 T N 0.706 115.288 114.554 0.047 0.000 2.669 74 T HA 0.473 4.824 4.350 0.001 0.000 0.302 74 T C -2.071 172.609 174.700 -0.034 0.000 1.659 74 T CA -0.792 61.295 62.100 -0.021 0.000 0.979 74 T CB 1.242 70.032 68.868 -0.130 0.000 1.895 74 T HN 0.998 nan 8.240 nan 0.000 0.466 75 K N 0.616 120.973 120.400 -0.071 0.000 2.352 75 K HA 0.841 5.161 4.320 0.001 0.000 0.240 75 K C -0.976 175.641 176.600 0.029 0.000 1.017 75 K CA -1.107 55.148 56.287 -0.054 0.000 0.851 75 K CB 2.066 34.479 32.500 -0.144 0.000 1.261 75 K HN 0.544 nan 8.250 nan 0.000 0.451 76 M N 1.455 121.141 119.600 0.145 0.000 2.393 76 M HA 0.256 4.736 4.480 0.001 0.000 0.316 76 M C -0.925 175.700 176.300 0.541 0.000 1.087 76 M CA -0.752 54.724 55.300 0.294 0.000 0.937 76 M CB 2.293 35.034 32.600 0.235 0.000 1.668 76 M HN 0.664 nan 8.290 nan 0.000 0.438 77 Q N 2.150 122.227 119.800 0.462 0.000 2.271 77 Q HA 0.261 4.601 4.340 0.001 0.000 0.258 77 Q C -0.921 175.111 176.000 0.053 0.000 0.936 77 Q CA -0.366 55.608 55.803 0.284 0.000 0.909 77 Q CB 1.668 30.534 28.738 0.214 0.000 1.253 77 Q HN 0.668 nan 8.270 nan 0.000 0.440 78 E N 2.837 122.884 120.200 -0.254 0.000 2.290 78 E HA -0.013 4.338 4.350 0.001 0.000 0.277 78 E C 0.010 176.414 176.600 -0.327 0.000 1.035 78 E CA -0.096 55.848 56.400 -0.759 0.000 0.873 78 E CB 0.879 30.099 29.700 -0.800 0.000 1.029 78 E HN 0.491 nan 8.360 nan 0.000 0.419 79 K N 1.985 122.238 120.400 -0.244 0.000 2.202 79 K HA 0.115 4.435 4.320 0.001 0.000 0.201 79 K C 0.070 176.742 176.600 0.121 0.000 1.051 79 K CA 0.351 56.626 56.287 -0.020 0.000 0.977 79 K CB 0.227 32.736 32.500 0.015 0.000 0.792 79 K HN 0.353 nan 8.250 nan 0.000 0.469 80 S N 0.424 116.137 115.700 0.022 0.000 2.573 80 S HA -0.029 4.441 4.470 0.001 0.000 0.277 80 S C 0.909 175.502 174.600 -0.012 0.000 1.346 80 S CA 0.421 58.588 58.200 -0.055 0.000 1.034 80 S CB 1.131 64.251 63.200 -0.132 0.000 0.879 80 S HN 0.565 nan 8.310 nan 0.000 0.528 81 T N -0.830 113.707 114.554 -0.028 0.000 3.148 81 T HA 0.267 4.618 4.350 0.001 0.000 0.253 81 T C 0.715 175.544 174.700 0.215 0.000 1.134 81 T CA 0.125 62.289 62.100 0.107 0.000 1.051 81 T CB -0.155 68.722 68.868 0.014 0.000 0.959 81 T HN 0.598 nan 8.240 nan 0.000 0.525 82 G N 0.974 109.830 108.800 0.094 0.000 2.537 82 G HA2 0.575 4.535 3.960 0.001 0.000 0.323 82 G HA3 0.575 4.535 3.960 0.001 0.000 0.323 82 G C -0.105 174.789 174.900 -0.010 0.000 1.207 82 G CA -1.181 43.986 45.100 0.112 0.000 0.976 82 G HN 0.371 nan 8.290 nan 0.000 0.487 83 K N -0.635 119.751 120.400 -0.024 0.000 2.564 83 K HA 0.216 4.536 4.320 0.001 0.000 0.205 83 K C -0.309 176.284 176.600 -0.013 0.000 1.053 83 K CA -0.455 55.775 56.287 -0.095 0.000 1.072 83 K CB 0.442 32.800 32.500 -0.235 0.000 0.822 83 K HN 0.582 nan 8.250 nan 0.000 0.497 87 T N 0.853 115.186 114.554 -0.369 0.000 2.635 87 T HA -0.144 4.206 4.350 0.001 0.000 0.267 87 T C 1.605 176.343 174.700 0.064 0.000 1.040 87 T CA 2.237 64.273 62.100 -0.106 0.000 1.156 87 T CB -0.735 68.132 68.868 -0.002 0.000 0.863 87 T HN 0.636 nan 8.240 nan 0.000 0.430 88 G N 0.751 109.645 108.800 0.156 0.000 2.446 88 G HA2 -0.256 3.704 3.960 0.001 0.000 0.217 88 G HA3 -0.256 3.704 3.960 0.001 0.000 0.217 88 G C 1.387 176.504 174.900 0.361 0.000 1.168 88 G CA 0.689 46.001 45.100 0.352 0.000 0.771 88 G HN 0.568 nan 8.290 nan 0.000 0.551 89 H N -1.146 118.049 119.070 0.207 0.000 2.395 89 H HA -0.059 4.498 4.556 0.001 0.000 0.299 89 H C 2.434 178.094 175.328 0.553 0.000 1.070 89 H CA 1.267 57.499 56.048 0.307 0.000 1.356 89 H CB 0.035 29.790 29.762 -0.012 0.000 1.401 89 H HN 0.433 nan 8.280 nan 0.000 0.524 90 W N 1.606 123.067 121.300 0.268 0.000 2.388 90 W HA -0.066 4.594 4.660 0.001 0.000 0.294 90 W C 2.462 179.152 176.519 0.285 0.000 1.212 90 W CA 0.416 57.931 57.345 0.284 0.000 1.271 90 W CB -0.832 28.697 29.460 0.114 0.000 1.126 90 W HN 0.315 nan 8.180 nan 0.000 0.535 91 E N 0.411 120.892 120.200 0.470 0.000 2.047 91 E HA -0.185 4.166 4.350 0.001 0.000 0.191 91 E C 2.122 178.965 176.600 0.405 0.000 0.987 91 E CA 1.482 58.097 56.400 0.358 0.000 0.799 91 E CB -0.418 29.414 29.700 0.219 0.000 0.752 91 E HN 0.137 nan 8.360 nan 0.000 0.449 92 I N 0.668 121.516 120.570 0.463 0.000 2.194 92 I HA -0.278 3.892 4.170 0.001 0.000 0.246 92 I C 1.888 178.184 176.117 0.299 0.000 1.093 92 I CA 0.906 62.426 61.300 0.367 0.000 1.355 92 I CB -0.065 38.114 38.000 0.299 0.000 1.046 92 I HN 0.277 nan 8.210 nan 0.000 0.413 93 M N 0.033 119.859 119.600 0.378 0.000 2.551 93 M HA 0.213 4.694 4.480 0.001 0.000 0.252 93 M C 1.183 177.618 176.300 0.225 0.000 1.219 93 M CA 0.498 55.955 55.300 0.262 0.000 0.978 93 M CB -0.265 32.494 32.600 0.265 0.000 1.533 93 M HN 0.440 nan 8.290 nan 0.000 0.474 94 G N 0.290 109.247 108.800 0.262 0.000 2.192 94 G HA2 -0.153 3.807 3.960 0.001 0.000 0.193 94 G HA3 -0.153 3.807 3.960 0.001 0.000 0.193 94 G C 0.007 175.111 174.900 0.340 0.000 0.999 94 G CA -0.484 44.770 45.100 0.257 0.000 0.659 94 G HN 0.402 nan 8.290 nan 0.000 0.503 95 L N -0.297 121.123 121.223 0.328 0.000 2.400 95 L HA 0.755 5.095 4.340 0.001 0.000 0.264 95 L C 0.092 177.069 176.870 0.179 0.000 1.061 95 L CA -1.476 53.557 54.840 0.322 0.000 0.799 95 L CB 1.255 43.494 42.059 0.300 0.000 1.240 95 L HN 0.146 nan 8.230 nan 0.000 0.461 96 Y N 2.077 122.270 120.300 -0.179 0.000 2.338 96 Y HA 0.501 5.051 4.550 0.001 0.000 0.333 96 Y C -0.900 174.955 175.900 -0.076 0.000 0.968 96 Y CA -1.050 56.819 58.100 -0.385 0.000 1.123 96 Y CB 0.962 38.730 38.460 -1.155 0.000 1.165 96 Y HN 0.196 nan 8.280 nan 0.000 0.452 97 I N 6.810 127.062 120.570 -0.529 0.000 2.330 97 I HA 0.216 4.386 4.170 0.001 0.000 0.289 97 I C -0.012 175.726 176.117 -0.630 0.000 1.001 97 I CA -0.471 60.624 61.300 -0.342 0.000 1.193 97 I CB 1.393 39.378 38.000 -0.025 0.000 1.345 97 I HN 0.758 nan 8.210 nan 0.000 0.461 98 D N 2.358 122.458 120.400 -0.500 0.000 2.433 98 D HA -0.023 4.617 4.640 0.001 0.000 0.211 98 D C 0.432 176.622 176.300 -0.183 0.000 1.114 98 D CA 0.033 53.821 54.000 -0.353 0.000 0.837 98 D CB 0.324 40.971 40.800 -0.256 0.000 0.984 98 D HN 0.442 nan 8.370 nan 0.000 0.505 99 T N -0.190 114.265 114.554 -0.165 0.000 3.253 99 T HA 0.450 4.801 4.350 0.001 0.000 0.391 99 T C -2.624 171.925 174.700 -0.251 0.000 1.527 99 T CA -1.605 60.389 62.100 -0.175 0.000 1.268 99 T CB 1.407 70.155 68.868 -0.199 0.000 1.126 99 T HN -0.125 nan 8.240 nan 0.000 0.620 100 P HA 0.270 nan 4.420 nan 0.000 0.272 100 P C -0.683 176.441 177.300 -0.294 0.000 1.223 100 P CA -0.555 62.414 63.100 -0.217 0.000 0.784 100 P CB 0.580 32.237 31.700 -0.072 0.000 0.923 101 F N 0.352 120.283 119.950 -0.032 0.000 2.420 101 F HA 0.233 4.761 4.527 0.001 0.000 0.352 101 F C 1.516 177.273 175.800 -0.073 0.000 1.108 101 F CA -0.106 57.877 58.000 -0.028 0.000 1.162 101 F CB 0.630 39.582 39.000 -0.080 0.000 1.118 101 F HN 0.178 nan 8.300 nan 0.000 0.510 102 Q N 2.179 122.030 119.800 0.085 0.000 2.260 102 Q HA 0.554 4.895 4.340 0.001 0.000 0.242 102 Q C -0.567 175.241 176.000 -0.320 0.000 0.932 102 Q CA -0.945 54.737 55.803 -0.202 0.000 0.891 102 Q CB 2.073 30.580 28.738 -0.385 0.000 1.222 102 Q HN 0.601 nan 8.270 nan 0.000 0.453 103 V N -1.251 118.383 119.914 -0.467 0.000 2.732 103 V HA 0.601 4.721 4.120 0.001 0.000 0.310 103 V C -0.837 174.844 176.094 -0.688 0.000 1.053 103 V CA -0.759 61.303 62.300 -0.397 0.000 0.957 103 V CB 1.044 32.732 31.823 -0.225 0.000 1.018 103 V HN 0.660 nan 8.190 nan 0.000 0.452 104 F N 2.974 122.800 119.950 -0.207 0.000 2.531 104 F HA 0.484 5.011 4.527 0.001 0.000 0.333 104 F C -1.597 174.049 175.800 -0.257 0.000 1.292 104 F CA -1.743 56.077 58.000 -0.300 0.000 1.184 104 F CB 1.533 40.134 39.000 -0.666 0.000 1.426 104 F HN 0.412 nan 8.300 nan 0.000 0.559 105 P HA -0.122 nan 4.420 nan 0.000 0.226 105 P C 0.257 177.541 177.300 -0.027 0.000 1.153 105 P CA 1.340 64.416 63.100 -0.041 0.000 0.777 105 P CB 0.410 32.089 31.700 -0.034 0.000 0.794 106 E N -0.403 119.786 120.200 -0.018 0.000 2.734 106 E HA 0.406 4.757 4.350 0.001 0.000 0.211 106 E C 0.474 177.064 176.600 -0.018 0.000 0.991 106 E CA -0.243 56.152 56.400 -0.009 0.000 1.065 106 E CB 0.551 30.253 29.700 0.004 0.000 1.047 106 E HN 0.146 nan 8.360 nan 0.000 0.470 107 G N 0.911 109.663 108.800 -0.079 0.000 2.712 107 G HA2 -0.237 3.723 3.960 0.001 0.000 0.683 107 G HA3 -0.237 3.723 3.960 0.001 0.000 0.683 107 G C -0.569 174.186 174.900 -0.241 0.000 1.320 107 G CA -1.049 43.944 45.100 -0.179 0.000 0.847 107 G HN 0.109 nan 8.290 nan 0.000 0.553 108 F N 0.964 120.810 119.950 -0.173 0.000 2.382 108 F HA 0.514 5.041 4.527 0.001 0.000 0.331 108 F C -1.135 174.556 175.800 -0.181 0.000 1.121 108 F CA -1.284 56.465 58.000 -0.418 0.000 1.183 108 F CB 0.522 39.165 39.000 -0.595 0.000 1.207 108 F HN 0.295 nan 8.300 nan 0.000 0.555 109 P HA 0.027 nan 4.420 nan 0.000 0.269 109 P C 0.233 177.524 177.300 -0.016 0.000 1.215 109 P CA -0.302 62.837 63.100 0.064 0.000 0.780 109 P CB 0.577 32.373 31.700 0.160 0.000 0.898 110 K N 2.125 122.536 120.400 0.018 0.000 2.063 110 K HA -0.251 4.070 4.320 0.001 0.000 0.208 110 K C 1.695 178.281 176.600 -0.023 0.000 1.048 110 K CA 1.702 57.988 56.287 -0.001 0.000 0.928 110 K CB -0.481 32.031 32.500 0.019 0.000 0.713 110 K HN 0.427 nan 8.250 nan 0.000 0.442 111 E N 0.965 121.170 120.200 0.007 0.000 2.077 111 E HA -0.191 4.159 4.350 0.001 0.000 0.193 111 E C 2.087 178.645 176.600 -0.071 0.000 0.989 111 E CA 0.780 57.195 56.400 0.026 0.000 0.800 111 E CB -0.011 29.777 29.700 0.147 0.000 0.746 111 E HN 0.295 nan 8.360 nan 0.000 0.452 112 L N 0.781 121.828 121.223 -0.293 0.000 2.027 112 L HA -0.135 4.205 4.340 0.001 0.000 0.206 112 L C 2.089 178.776 176.870 -0.304 0.000 1.074 112 L CA 1.623 56.142 54.840 -0.536 0.000 0.745 112 L CB -0.416 40.993 42.059 -1.083 0.000 0.898 112 L HN 0.212 nan 8.230 nan 0.000 0.433 113 L N -0.675 120.407 121.223 -0.235 0.000 2.201 113 L HA -0.149 4.191 4.340 0.001 0.000 0.212 113 L C 2.107 178.913 176.870 -0.107 0.000 1.105 113 L CA 0.840 55.581 54.840 -0.166 0.000 0.775 113 L CB -0.826 41.165 42.059 -0.112 0.000 0.913 113 L HN 0.273 nan 8.230 nan 0.000 0.440 114 D N 0.107 120.458 120.400 -0.081 0.000 2.117 114 D HA -0.197 4.443 4.640 0.001 0.000 0.198 114 D C 2.075 178.345 176.300 -0.049 0.000 0.982 114 D CA 1.055 55.025 54.000 -0.049 0.000 0.828 114 D CB 0.068 40.852 40.800 -0.026 0.000 0.967 114 D HN 0.315 nan 8.370 nan 0.000 0.464 115 E N -0.373 119.791 120.200 -0.059 0.000 2.106 115 E HA -0.138 4.212 4.350 0.001 0.000 0.192 115 E C 1.970 178.531 176.600 -0.064 0.000 0.984 115 E CA 0.290 56.663 56.400 -0.045 0.000 0.806 115 E CB 0.018 29.701 29.700 -0.028 0.000 0.750 115 E HN 0.049 nan 8.360 nan 0.000 0.458 116 L N 1.428 122.592 121.223 -0.100 0.000 2.056 116 L HA -0.155 4.186 4.340 0.001 0.000 0.207 116 L C 2.195 179.019 176.870 -0.077 0.000 1.078 116 L CA 1.898 56.675 54.840 -0.106 0.000 0.749 116 L CB -0.400 41.566 42.059 -0.155 0.000 0.901 116 L HN 0.147 nan 8.230 nan 0.000 0.433 117 E N -0.941 119.219 120.200 -0.067 0.000 2.077 117 E HA -0.262 4.089 4.350 0.001 0.000 0.193 117 E C 2.022 178.600 176.600 -0.037 0.000 0.989 117 E CA 1.138 57.509 56.400 -0.047 0.000 0.800 117 E CB -0.124 29.552 29.700 -0.040 0.000 0.746 117 E HN 0.441 nan 8.360 nan 0.000 0.452 118 E N 0.378 120.558 120.200 -0.035 0.000 2.153 118 E HA -0.157 4.193 4.350 0.001 0.000 0.194 118 E C 1.757 178.342 176.600 -0.025 0.000 0.988 118 E CA 0.832 57.217 56.400 -0.025 0.000 0.811 118 E CB 0.184 29.872 29.700 -0.019 0.000 0.746 118 E HN 0.142 nan 8.360 nan 0.000 0.466 119 K N -0.538 119.843 120.400 -0.033 0.000 2.314 119 K HA 0.008 4.328 4.320 0.001 0.000 0.198 119 K C 2.014 178.594 176.600 -0.032 0.000 1.045 119 K CA 1.272 57.540 56.287 -0.031 0.000 0.988 119 K CB 0.215 32.693 32.500 -0.038 0.000 0.783 119 K HN 0.225 nan 8.250 nan 0.000 0.484 120 T N -3.858 110.673 114.554 -0.037 0.000 2.990 120 T HA 0.179 4.530 4.350 0.001 0.000 0.249 120 T C 1.405 176.089 174.700 -0.028 0.000 1.039 120 T CA 0.722 62.801 62.100 -0.035 0.000 1.036 120 T CB 0.450 69.291 68.868 -0.043 0.000 0.994 120 T HN 0.224 nan 8.240 nan 0.000 0.489 121 G N 1.864 110.649 108.800 -0.026 0.000 2.148 121 G HA2 -0.249 3.712 3.960 0.001 0.000 0.254 121 G HA3 -0.249 3.712 3.960 0.001 0.000 0.254 121 G C 0.033 174.920 174.900 -0.021 0.000 0.981 121 G CA 0.057 45.144 45.100 -0.021 0.000 0.670 121 G HN 0.724 nan 8.290 nan 0.000 0.528 122 R N 0.012 120.497 120.500 -0.025 0.000 2.637 122 R HA 0.532 4.873 4.340 0.001 0.000 0.291 122 R C 0.293 176.578 176.300 -0.024 0.000 0.963 122 R CA -0.925 55.162 56.100 -0.022 0.000 0.901 122 R CB 1.549 31.836 30.300 -0.022 0.000 1.160 122 R HN 0.138 nan 8.270 nan 0.000 0.457 123 K N 1.831 122.220 120.400 -0.018 0.000 2.219 123 K HA 0.255 4.576 4.320 0.001 0.000 0.258 123 K C 0.020 176.609 176.600 -0.018 0.000 1.008 123 K CA -0.261 56.015 56.287 -0.018 0.000 0.928 123 K CB 0.550 33.044 32.500 -0.011 0.000 0.983 123 K HN 0.265 nan 8.250 nan 0.000 0.484 124 I N 3.652 124.210 120.570 -0.020 0.000 2.404 124 I HA 0.360 4.530 4.170 0.001 0.000 0.293 124 I C 0.288 176.403 176.117 -0.002 0.000 0.992 124 I CA -0.639 60.651 61.300 -0.017 0.000 1.149 124 I CB 0.884 38.861 38.000 -0.038 0.000 1.315 124 I HN 0.568 nan 8.210 nan 0.000 0.446 125 I N 1.231 121.807 120.570 0.010 0.000 2.957 125 I HA 0.965 5.135 4.170 0.001 0.000 0.310 125 I C 0.728 176.862 176.117 0.029 0.000 1.063 125 I CA -0.425 60.883 61.300 0.013 0.000 1.033 125 I CB 2.221 40.224 38.000 0.005 0.000 1.230 125 I HN 0.704 nan 8.210 nan 0.000 0.447 126 G N 3.595 112.408 108.800 0.021 0.000 4.315 126 G HA2 -0.375 3.586 3.960 0.001 0.000 0.280 126 G HA3 -0.375 3.586 3.960 0.001 0.000 0.280 126 G C 0.347 175.282 174.900 0.057 0.000 1.649 126 G CA 0.694 45.811 45.100 0.030 0.000 1.108 126 G HN 1.636 nan 8.290 nan 0.000 0.667 127 N N 0.528 119.296 118.700 0.112 0.000 2.696 127 N HA -0.140 4.601 4.740 0.001 0.000 0.256 127 N C -0.163 175.393 175.510 0.076 0.000 1.031 127 N CA 2.610 55.744 53.050 0.139 0.000 0.730 127 N CB -1.201 37.348 38.487 0.103 0.000 0.894 127 N HN 1.380 nan 8.380 nan 0.000 0.544 128 K N -2.045 118.405 120.400 0.085 0.000 2.579 128 K HA 0.645 4.965 4.320 0.001 0.000 0.284 128 K C -3.355 173.281 176.600 0.060 0.000 0.990 128 K CA -1.951 54.354 56.287 0.029 0.000 0.880 128 K CB 1.187 33.698 32.500 0.019 0.000 1.488 128 K HN -0.160 nan 8.250 nan 0.000 0.425 129 P HA 0.268 nan 4.420 nan 0.000 0.271 129 P C -1.343 175.994 177.300 0.062 0.000 1.216 129 P CA -0.114 63.016 63.100 0.049 0.000 0.771 129 P CB 1.110 32.813 31.700 0.006 0.000 0.864 130 A N 1.836 124.725 122.820 0.114 0.000 2.599 130 A HA 0.574 4.895 4.320 0.001 0.000 0.294 130 A C -0.306 177.314 177.584 0.060 0.000 1.055 130 A CA -0.536 51.518 52.037 0.028 0.000 0.683 130 A CB 0.582 19.523 19.000 -0.098 0.000 1.278 130 A HN 0.483 nan 8.150 nan 0.000 0.412 131 S N 0.406 116.099 115.700 -0.012 0.000 2.593 131 S HA 0.462 4.932 4.470 0.001 0.000 0.269 131 S C 1.363 175.905 174.600 -0.097 0.000 1.334 131 S CA 0.262 58.461 58.200 -0.002 0.000 1.015 131 S CB 1.097 64.286 63.200 -0.019 0.000 0.912 131 S HN 2.094 nan 8.310 nan 0.000 0.541 132 G N 1.240 110.030 108.800 -0.016 0.000 2.440 132 G HA2 -0.179 3.781 3.960 0.001 0.000 0.218 132 G HA3 -0.179 3.781 3.960 0.001 0.000 0.218 132 G C 1.233 176.024 174.900 -0.182 0.000 1.154 132 G CA 1.307 46.348 45.100 -0.097 0.000 0.767 132 G HN 0.762 nan 8.290 nan 0.000 0.552 133 T N 1.237 115.729 114.554 -0.103 0.000 2.708 133 T HA -0.106 4.245 4.350 0.001 0.000 0.266 133 T C 2.295 176.925 174.700 -0.117 0.000 1.037 133 T CA 1.658 63.705 62.100 -0.088 0.000 1.146 133 T CB -0.276 68.567 68.868 -0.042 0.000 0.865 133 T HN 0.771 nan 8.240 nan 0.000 0.435 134 E N 0.716 120.843 120.200 -0.122 0.000 2.106 134 E HA -0.109 4.241 4.350 0.001 0.000 0.192 134 E C 2.228 178.724 176.600 -0.173 0.000 0.984 134 E CA 0.975 57.306 56.400 -0.116 0.000 0.806 134 E CB -0.475 29.173 29.700 -0.087 0.000 0.750 134 E HN 0.385 nan 8.360 nan 0.000 0.458 135 I N 1.156 121.552 120.570 -0.290 0.000 2.394 135 I HA -0.162 4.009 4.170 0.001 0.000 0.251 135 I C 2.224 178.120 176.117 -0.368 0.000 1.136 135 I CA 0.937 62.012 61.300 -0.376 0.000 1.425 135 I CB 0.029 37.618 38.000 -0.685 0.000 1.079 135 I HN 0.144 nan 8.210 nan 0.000 0.425 136 L N -0.460 120.523 121.223 -0.400 0.000 2.072 136 L HA -0.141 4.199 4.340 0.001 0.000 0.205 136 L C 2.050 178.819 176.870 -0.168 0.000 1.079 136 L CA 0.927 55.480 54.840 -0.479 0.000 0.752 136 L CB -0.896 40.826 42.059 -0.561 0.000 0.906 136 L HN 0.162 nan 8.230 nan 0.000 0.436 137 D N 0.163 120.530 120.400 -0.055 0.000 2.133 137 D HA -0.247 4.394 4.640 0.001 0.000 0.195 137 D C 2.025 178.339 176.300 0.024 0.000 0.997 137 D CA 1.386 55.411 54.000 0.041 0.000 0.840 137 D CB 0.030 40.829 40.800 -0.002 0.000 0.947 137 D HN 0.385 nan 8.370 nan 0.000 0.452 138 E N -0.393 119.776 120.200 -0.050 0.000 2.051 138 E HA -0.029 4.321 4.350 0.001 0.000 0.189 138 E C 1.634 178.209 176.600 -0.042 0.000 0.979 138 E CA 0.576 56.950 56.400 -0.044 0.000 0.803 138 E CB 0.180 29.838 29.700 -0.069 0.000 0.761 138 E HN 0.210 nan 8.360 nan 0.000 0.451 139 L N -0.957 120.203 121.223 -0.104 0.000 2.966 139 L HA 0.325 4.665 4.340 0.001 0.000 0.262 139 L C 2.039 178.819 176.870 -0.150 0.000 1.165 139 L CA 0.166 54.946 54.840 -0.101 0.000 0.978 139 L CB 0.792 42.786 42.059 -0.108 0.000 1.337 139 L HN 0.183 nan 8.230 nan 0.000 0.563 140 G N 0.101 108.717 108.800 -0.308 0.000 2.476 140 G HA2 -0.338 3.622 3.960 0.001 0.000 0.218 140 G HA3 -0.338 3.622 3.960 0.001 0.000 0.218 140 G C 1.349 176.083 174.900 -0.277 0.000 1.164 140 G CA 0.920 45.615 45.100 -0.676 0.000 0.768 140 G HN 0.357 nan 8.290 nan 0.000 0.560 141 Q N -0.150 119.701 119.800 0.086 0.000 2.046 141 Q HA -0.105 4.236 4.340 0.001 0.000 0.200 141 Q C 2.447 178.502 176.000 0.091 0.000 0.975 141 Q CA 1.596 57.531 55.803 0.220 0.000 0.836 141 Q CB -0.203 28.681 28.738 0.243 0.000 0.896 141 Q HN 0.696 nan 8.270 nan 0.000 0.428 142 E N -0.301 119.927 120.200 0.047 0.000 2.110 142 E HA -0.258 4.093 4.350 0.001 0.000 0.193 142 E C 2.118 178.732 176.600 0.022 0.000 0.988 142 E CA 0.937 57.352 56.400 0.027 0.000 0.804 142 E CB 0.020 29.727 29.700 0.013 0.000 0.745 142 E HN 0.292 nan 8.360 nan 0.000 0.458 143 Q N 0.515 120.330 119.800 0.025 0.000 2.030 143 Q HA -0.206 4.134 4.340 0.001 0.000 0.204 143 Q C 2.183 178.202 176.000 0.032 0.000 0.986 143 Q CA 1.900 57.732 55.803 0.049 0.000 0.843 143 Q CB -0.252 28.562 28.738 0.127 0.000 0.904 143 Q HN 0.427 nan 8.270 nan 0.000 0.420 144 M N 0.090 119.706 119.600 0.027 0.000 2.108 144 M HA -0.213 4.268 4.480 0.001 0.000 0.261 144 M C 2.060 178.345 176.300 -0.025 0.000 1.066 144 M CA 1.985 57.265 55.300 -0.033 0.000 1.107 144 M CB -0.327 32.247 32.600 -0.042 0.000 1.356 144 M HN 0.127 nan 8.290 nan 0.000 0.406 145 E N 0.300 120.502 120.200 0.003 0.000 2.152 145 E HA -0.126 4.225 4.350 0.001 0.000 0.192 145 E C 1.719 178.316 176.600 -0.005 0.000 0.983 145 E CA 2.002 58.403 56.400 0.001 0.000 0.818 145 E CB -0.010 29.698 29.700 0.014 0.000 0.758 145 E HN 0.545 nan 8.360 nan 0.000 0.467 146 T N -4.734 109.819 114.554 -0.002 0.000 3.000 146 T HA 0.326 4.677 4.350 0.001 0.000 0.248 146 T C 1.681 176.376 174.700 -0.008 0.000 1.034 146 T CA 0.406 62.504 62.100 -0.004 0.000 1.060 146 T CB 0.243 69.111 68.868 0.000 0.000 0.983 146 T HN 0.367 nan 8.240 nan 0.000 0.482 147 G N 1.309 110.103 108.800 -0.009 0.000 2.159 147 G HA2 -0.265 3.695 3.960 0.001 0.000 0.256 147 G HA3 -0.265 3.695 3.960 0.001 0.000 0.256 147 G C 0.257 175.154 174.900 -0.005 0.000 0.977 147 G CA 0.216 45.309 45.100 -0.012 0.000 0.652 147 G HN 0.753 nan 8.290 nan 0.000 0.531 148 S N -0.253 115.449 115.700 0.002 0.000 2.576 148 S HA 0.514 4.985 4.470 0.001 0.000 0.272 148 S C 0.673 175.283 174.600 0.017 0.000 1.352 148 S CA -0.059 58.143 58.200 0.004 0.000 1.021 148 S CB 0.841 64.044 63.200 0.004 0.000 0.887 148 S HN 0.448 nan 8.310 nan 0.000 0.542 149 L N 2.368 123.598 121.223 0.012 0.000 2.275 149 L HA 0.451 4.792 4.340 0.001 0.000 0.288 149 L C -0.284 176.611 176.870 0.043 0.000 1.046 149 L CA -0.334 54.522 54.840 0.027 0.000 0.805 149 L CB 0.628 42.686 42.059 -0.002 0.000 1.193 149 L HN 0.533 nan 8.230 nan 0.000 0.426 150 I N 4.176 124.796 120.570 0.084 0.000 2.347 150 I HA 0.128 4.298 4.170 0.001 0.000 0.294 150 I C -0.323 175.897 176.117 0.172 0.000 1.090 150 I CA -0.175 61.187 61.300 0.103 0.000 1.314 150 I CB 0.807 38.851 38.000 0.072 0.000 1.423 150 I HN 0.251 nan 8.210 nan 0.000 0.503 151 V N 8.356 128.356 119.914 0.143 0.000 2.398 151 V HA 0.469 4.589 4.120 0.001 0.000 0.286 151 V C -0.505 175.769 176.094 0.299 0.000 1.026 151 V CA -0.489 61.884 62.300 0.123 0.000 0.868 151 V CB 1.107 32.906 31.823 -0.041 0.000 0.982 151 V HN 0.647 nan 8.190 nan 0.000 0.443 152 Y N 1.979 122.355 120.300 0.126 0.000 2.689 152 Y HA 0.868 5.419 4.550 0.001 0.000 0.333 152 Y C -0.506 175.531 175.900 0.228 0.000 1.190 152 Y CA -0.924 57.272 58.100 0.161 0.000 1.063 152 Y CB 2.050 40.540 38.460 0.049 0.000 1.294 152 Y HN 0.454 nan 8.280 nan 0.000 0.466 153 T N 0.323 114.990 114.554 0.188 0.000 2.887 153 T HA 0.639 4.990 4.350 0.001 0.000 0.292 153 T C -0.391 174.348 174.700 0.065 0.000 1.087 153 T CA 0.002 62.138 62.100 0.059 0.000 1.009 153 T CB 1.286 70.140 68.868 -0.023 0.000 1.203 153 T HN 1.165 nan 8.240 nan 0.000 0.518 154 S N 1.025 116.720 115.700 -0.008 0.000 2.505 154 S HA 0.703 5.173 4.470 0.001 0.000 0.273 154 S C 1.653 176.191 174.600 -0.105 0.000 1.123 154 S CA 0.027 58.203 58.200 -0.040 0.000 1.006 154 S CB 0.126 63.276 63.200 -0.084 0.000 1.243 154 S HN 0.987 nan 8.310 nan 0.000 0.498 155 A N 0.010 122.696 122.820 -0.224 0.000 2.169 155 A HA 0.235 4.556 4.320 0.001 0.000 0.212 155 A C 0.533 177.900 177.584 -0.361 0.000 1.153 155 A CA 0.374 52.230 52.037 -0.302 0.000 0.756 155 A CB -0.691 18.050 19.000 -0.431 0.000 0.813 155 A HN 0.709 nan 8.150 nan 0.000 0.471 156 D N -1.008 119.193 120.400 -0.332 0.000 2.529 156 D HA 0.222 4.863 4.640 0.001 0.000 0.273 156 D C -0.134 176.094 176.300 -0.119 0.000 1.197 156 D CA -0.181 53.674 54.000 -0.242 0.000 1.070 156 D CB 1.024 41.716 40.800 -0.180 0.000 1.134 156 D HN -0.020 nan 8.370 nan 0.000 0.590 157 S N 0.648 116.291 115.700 -0.094 0.000 4.183 157 S HA 0.316 4.787 4.470 0.001 0.000 0.195 157 S C -0.358 174.269 174.600 0.044 0.000 1.421 157 S CA -0.604 57.604 58.200 0.013 0.000 0.920 157 S CB -1.328 61.876 63.200 0.006 0.000 1.525 157 S HN 0.296 nan 8.310 nan 0.000 0.447 158 V N 2.486 122.450 119.914 0.085 0.000 2.876 158 V HA 0.729 4.849 4.120 0.001 0.000 0.312 158 V C -0.768 175.427 176.094 0.168 0.000 1.085 158 V CA -1.202 61.135 62.300 0.061 0.000 0.945 158 V CB 1.894 33.697 31.823 -0.033 0.000 1.017 158 V HN 0.448 nan 8.190 nan 0.000 0.428 159 L N 3.202 124.460 121.223 0.057 0.000 2.319 159 L HA 0.625 4.965 4.340 0.001 0.000 0.281 159 L C -0.349 176.414 176.870 -0.177 0.000 1.005 159 L CA -0.194 54.606 54.840 -0.067 0.000 0.828 159 L CB 1.448 43.278 42.059 -0.382 0.000 1.227 159 L HN 0.898 nan 8.230 nan 0.000 0.415 160 Q N 5.977 125.608 119.800 -0.281 0.000 2.312 160 Q HA 0.577 4.918 4.340 0.001 0.000 0.263 160 Q C -1.159 174.661 176.000 -0.301 0.000 0.995 160 Q CA -0.532 55.031 55.803 -0.400 0.000 0.853 160 Q CB 2.986 31.212 28.738 -0.854 0.000 1.300 160 Q HN 0.606 nan 8.270 nan 0.000 0.448 161 I N 1.774 122.276 120.570 -0.114 0.000 2.411 161 I HA 0.526 4.696 4.170 0.001 0.000 0.284 161 I C -0.611 175.581 176.117 0.124 0.000 1.012 161 I CA -0.788 60.515 61.300 0.006 0.000 1.119 161 I CB 1.613 39.596 38.000 -0.028 0.000 1.261 161 I HN 0.567 nan 8.210 nan 0.000 0.448 162 A N 5.404 128.363 122.820 0.232 0.000 2.292 162 A HA 0.943 5.264 4.320 0.001 0.000 0.319 162 A C -0.395 177.384 177.584 0.325 0.000 1.206 162 A CA -0.378 51.853 52.037 0.323 0.000 0.835 162 A CB 1.201 20.403 19.000 0.337 0.000 1.164 162 A HN 0.829 nan 8.150 nan 0.000 0.505 163 A N 1.675 124.665 122.820 0.283 0.000 2.520 163 A HA 0.600 4.920 4.320 0.001 0.000 0.298 163 A C -0.812 176.513 177.584 -0.431 0.000 1.051 163 A CA -0.592 51.488 52.037 0.072 0.000 0.690 163 A CB 0.506 19.510 19.000 0.007 0.000 1.281 163 A HN 1.099 nan 8.150 nan 0.000 0.402 164 H N 0.863 119.370 119.070 -0.938 0.000 2.848 164 H HA 0.197 4.753 4.556 0.001 0.000 0.317 164 H C 1.031 176.045 175.328 -0.523 0.000 1.046 164 H CA 0.591 55.905 56.048 -1.223 0.000 1.470 164 H CB 0.799 30.015 29.762 -0.909 0.000 1.483 164 H HN 0.798 nan 8.280 nan 0.000 0.548 165 E N 3.155 123.129 120.200 -0.376 0.000 2.265 165 E HA -0.174 4.177 4.350 0.001 0.000 0.196 165 E C 1.066 177.665 176.600 -0.003 0.000 0.996 165 E CA 0.892 57.200 56.400 -0.153 0.000 0.832 165 E CB 0.222 29.817 29.700 -0.175 0.000 0.756 165 E HN 0.770 nan 8.360 nan 0.000 0.491 166 E N -0.181 120.151 120.200 0.220 0.000 2.482 166 E HA -0.066 4.284 4.350 0.001 0.000 0.196 166 E C 1.435 178.023 176.600 -0.020 0.000 1.047 166 E CA 0.337 56.790 56.400 0.088 0.000 0.869 166 E CB 0.600 30.340 29.700 0.067 0.000 0.836 166 E HN 0.092 nan 8.360 nan 0.000 0.520 167 V N -0.220 119.673 119.914 -0.034 0.000 3.090 167 V HA 0.045 4.165 4.120 0.001 0.000 0.237 167 V C 0.361 176.420 176.094 -0.058 0.000 1.209 167 V CA 0.292 62.550 62.300 -0.069 0.000 1.209 167 V CB 1.534 33.298 31.823 -0.099 0.000 0.971 167 V HN -0.135 nan 8.190 nan 0.000 0.477 168 V N 2.814 122.688 119.914 -0.067 0.000 2.349 168 V HA 0.425 4.546 4.120 0.001 0.000 0.284 168 V C -2.615 173.425 176.094 -0.089 0.000 1.014 168 V CA -1.890 60.369 62.300 -0.069 0.000 0.826 168 V CB 1.255 33.040 31.823 -0.062 0.000 1.009 168 V HN 0.272 nan 8.190 nan 0.000 0.431 169 P HA 0.024 nan 4.420 nan 0.000 0.266 169 P C 0.856 178.056 177.300 -0.167 0.000 1.193 169 P CA -0.138 62.895 63.100 -0.112 0.000 0.770 169 P CB 0.765 32.407 31.700 -0.095 0.000 0.836 170 L N 3.520 124.605 121.223 -0.230 0.000 2.043 170 L HA -0.218 4.122 4.340 0.001 0.000 0.212 170 L C 1.840 178.369 176.870 -0.568 0.000 1.075 170 L CA 2.191 56.792 54.840 -0.397 0.000 0.752 170 L CB -1.217 40.569 42.059 -0.454 0.000 0.891 170 L HN 0.483 nan 8.230 nan 0.000 0.432 171 D N -1.676 118.475 120.400 -0.415 0.000 2.178 171 D HA -0.228 4.413 4.640 0.001 0.000 0.201 171 D C 1.573 177.802 176.300 -0.117 0.000 0.980 171 D CA 1.227 55.054 54.000 -0.290 0.000 0.842 171 D CB -0.323 40.389 40.800 -0.147 0.000 0.948 171 D HN 0.430 nan 8.370 nan 0.000 0.472 172 E N 0.148 120.283 120.200 -0.109 0.000 2.107 172 E HA -0.062 4.288 4.350 0.001 0.000 0.191 172 E C 2.245 178.832 176.600 -0.022 0.000 0.982 172 E CA 0.146 56.517 56.400 -0.049 0.000 0.809 172 E CB -0.361 29.307 29.700 -0.053 0.000 0.756 172 E HN 0.299 nan 8.360 nan 0.000 0.459 173 L N 0.311 121.506 121.223 -0.045 0.000 2.093 173 L HA -0.142 4.198 4.340 0.001 0.000 0.208 173 L C 2.172 179.141 176.870 0.164 0.000 1.085 173 L CA 1.552 56.408 54.840 0.027 0.000 0.755 173 L CB -0.692 41.375 42.059 0.013 0.000 0.904 173 L HN 0.153 nan 8.230 nan 0.000 0.435 174 Y N -0.155 120.142 120.300 -0.005 0.000 2.165 174 Y HA -0.316 4.235 4.550 0.001 0.000 0.286 174 Y C 2.545 178.466 175.900 0.035 0.000 1.155 174 Y CA 1.119 59.258 58.100 0.064 0.000 1.164 174 Y CB -0.154 38.295 38.460 -0.017 0.000 0.978 174 Y HN 0.219 nan 8.280 nan 0.000 0.513 175 K N 0.360 120.860 120.400 0.166 0.000 2.063 175 K HA -0.203 4.117 4.320 0.001 0.000 0.208 175 K C 1.826 178.418 176.600 -0.013 0.000 1.048 175 K CA 1.682 58.006 56.287 0.063 0.000 0.928 175 K CB -0.279 32.242 32.500 0.036 0.000 0.713 175 K HN 0.319 nan 8.250 nan 0.000 0.442 176 I N 0.671 121.232 120.570 -0.015 0.000 2.226 176 I HA -0.341 3.830 4.170 0.001 0.000 0.245 176 I C 2.390 178.430 176.117 -0.129 0.000 1.100 176 I CA 0.956 62.221 61.300 -0.058 0.000 1.374 176 I CB -0.269 37.709 38.000 -0.037 0.000 1.057 176 I HN 0.251 nan 8.210 nan 0.000 0.413 177 C N 0.385 119.594 119.300 -0.152 0.000 2.440 177 C HA -0.157 4.304 4.460 0.001 0.000 0.278 177 C C 2.798 177.375 174.990 -0.689 0.000 1.295 177 C CA 0.762 59.566 59.018 -0.357 0.000 1.738 177 C CB -0.900 26.683 27.740 -0.261 0.000 1.987 177 C HN 0.441 nan 8.230 nan 0.000 0.492 178 K N 0.729 120.751 120.400 -0.629 0.000 2.097 178 K HA -0.094 4.227 4.320 0.001 0.000 0.206 178 K C 1.768 178.219 176.600 -0.248 0.000 1.049 178 K CA 1.335 57.327 56.287 -0.492 0.000 0.933 178 K CB -0.182 32.235 32.500 -0.138 0.000 0.717 178 K HN 0.464 nan 8.250 nan 0.000 0.442 179 I N 0.813 121.276 120.570 -0.178 0.000 2.202 179 I HA -0.248 3.922 4.170 0.001 0.000 0.242 179 I C 2.451 178.489 176.117 -0.132 0.000 1.091 179 I CA 1.192 62.422 61.300 -0.116 0.000 1.368 179 I CB -0.334 37.614 38.000 -0.087 0.000 1.058 179 I HN 0.221 nan 8.210 nan 0.000 0.410 180 A N 0.722 123.433 122.820 -0.181 0.000 1.940 180 A HA -0.271 4.050 4.320 0.001 0.000 0.219 180 A C 2.312 179.802 177.584 -0.157 0.000 1.176 180 A CA 2.002 53.925 52.037 -0.189 0.000 0.631 180 A CB -0.565 18.295 19.000 -0.233 0.000 0.814 180 A HN 0.313 nan 8.150 nan 0.000 0.446 181 R N 0.277 120.665 120.500 -0.187 0.000 2.081 181 R HA -0.169 4.171 4.340 0.001 0.000 0.235 181 R C 1.970 178.261 176.300 -0.015 0.000 1.131 181 R CA 2.106 58.150 56.100 -0.093 0.000 0.960 181 R CB -0.516 29.712 30.300 -0.120 0.000 0.856 181 R HN 0.518 nan 8.270 nan 0.000 0.436 182 E N 0.095 120.275 120.200 -0.033 0.000 2.106 182 E HA -0.101 4.249 4.350 0.001 0.000 0.192 182 E C 1.801 178.418 176.600 0.029 0.000 0.984 182 E CA 1.466 57.871 56.400 0.008 0.000 0.806 182 E CB -0.218 29.479 29.700 -0.005 0.000 0.750 182 E HN 0.489 nan 8.360 nan 0.000 0.458 183 L N 0.080 121.309 121.223 0.011 0.000 2.217 183 L HA -0.027 4.313 4.340 0.001 0.000 0.211 183 L C 1.960 178.917 176.870 0.144 0.000 1.107 183 L CA 1.482 56.354 54.840 0.054 0.000 0.783 183 L CB -0.504 41.550 42.059 -0.008 0.000 0.919 183 L HN 0.237 nan 8.230 nan 0.000 0.442 184 T N -3.483 111.135 114.554 0.107 0.000 3.235 184 T HA 0.132 4.483 4.350 0.001 0.000 0.251 184 T C 1.355 176.175 174.700 0.201 0.000 1.060 184 T CA -0.157 62.060 62.100 0.195 0.000 0.949 184 T CB 0.109 69.042 68.868 0.107 0.000 1.020 184 T HN -0.029 nan 8.240 nan 0.000 0.564 185 L N 1.263 122.575 121.223 0.149 0.000 2.418 185 L HA 0.345 4.685 4.340 0.001 0.000 0.218 185 L C 0.854 177.767 176.870 0.072 0.000 1.125 185 L CA 0.384 55.301 54.840 0.128 0.000 0.835 185 L CB -0.834 41.282 42.059 0.095 0.000 0.953 185 L HN 0.336 nan 8.230 nan 0.000 0.454 186 D N -0.519 119.913 120.400 0.053 0.000 2.443 186 D HA -0.093 4.548 4.640 0.001 0.000 0.239 186 D C 1.476 177.702 176.300 -0.123 0.000 1.136 186 D CA 0.264 54.223 54.000 -0.068 0.000 0.879 186 D CB 0.831 41.537 40.800 -0.157 0.000 1.195 186 D HN 0.101 nan 8.370 nan 0.000 0.443 187 E N 3.093 123.203 120.200 -0.150 0.000 2.097 187 E HA -0.279 4.071 4.350 0.001 0.000 0.196 187 E C 1.208 177.700 176.600 -0.181 0.000 1.000 187 E CA 1.186 57.500 56.400 -0.144 0.000 0.804 187 E CB 0.185 29.805 29.700 -0.133 0.000 0.740 187 E HN 0.413 nan 8.360 nan 0.000 0.454 188 K N -0.148 120.048 120.400 -0.340 0.000 2.059 188 K HA -0.194 4.127 4.320 0.001 0.000 0.212 188 K C 0.691 177.147 176.600 -0.240 0.000 1.050 188 K CA 1.652 57.682 56.287 -0.429 0.000 0.927 188 K CB -0.334 31.669 32.500 -0.828 0.000 0.714 188 K HN 0.383 nan 8.250 nan 0.000 0.447 189 Y N -1.605 118.788 120.300 0.155 0.000 2.513 189 Y HA 0.430 4.980 4.550 0.001 0.000 0.341 189 Y C -0.355 175.711 175.900 0.277 0.000 1.075 189 Y CA -0.666 57.614 58.100 0.299 0.000 1.190 189 Y CB -0.104 38.536 38.460 0.300 0.000 1.111 189 Y HN -0.210 nan 8.280 nan 0.000 0.644 190 M N 3.284 123.079 119.600 0.324 0.000 2.156 190 M HA 0.401 4.881 4.480 0.001 0.000 0.345 190 M C -1.216 175.362 176.300 0.464 0.000 1.398 190 M CA -0.456 55.031 55.300 0.313 0.000 1.148 190 M CB 0.704 33.391 32.600 0.145 0.000 1.663 190 M HN 0.563 nan 8.290 nan 0.000 0.464 191 V N 5.534 125.723 119.914 0.458 0.000 2.539 191 V HA 0.471 4.591 4.120 0.001 0.000 0.292 191 V C 1.144 177.428 176.094 0.318 0.000 1.045 191 V CA 0.403 62.956 62.300 0.422 0.000 0.945 191 V CB 1.760 33.772 31.823 0.316 0.000 0.993 191 V HN 1.028 nan 8.190 nan 0.000 0.464 192 G N 5.286 114.128 108.800 0.069 0.000 2.421 192 G HA2 -0.092 3.868 3.960 0.001 0.000 0.216 192 G HA3 -0.092 3.868 3.960 0.001 0.000 0.216 192 G C 0.727 175.503 174.900 -0.207 0.000 1.171 192 G CA 0.489 45.323 45.100 -0.443 0.000 0.775 192 G HN 0.604 nan 8.290 nan 0.000 0.543 193 R N -1.151 119.302 120.500 -0.078 0.000 2.584 193 R HA 0.481 4.822 4.340 0.001 0.000 0.276 193 R C -1.923 174.379 176.300 0.003 0.000 1.046 193 R CA -0.562 55.515 56.100 -0.038 0.000 0.906 193 R CB 2.204 32.453 30.300 -0.085 0.000 1.215 193 R HN -0.033 nan 8.270 nan 0.000 0.449 194 V N 5.958 125.897 119.914 0.042 0.000 2.394 194 V HA 0.483 4.604 4.120 0.001 0.000 0.282 194 V C -0.072 176.082 176.094 0.099 0.000 1.031 194 V CA -0.461 61.852 62.300 0.022 0.000 0.881 194 V CB 1.507 33.309 31.823 -0.035 0.000 0.982 194 V HN 0.590 nan 8.190 nan 0.000 0.451 195 I N 3.908 124.496 120.570 0.030 0.000 2.436 195 I HA 0.609 4.779 4.170 0.001 0.000 0.289 195 I C 0.451 176.613 176.117 0.076 0.000 1.010 195 I CA -0.695 60.638 61.300 0.054 0.000 1.098 195 I CB 1.875 39.865 38.000 -0.017 0.000 1.266 195 I HN 0.642 nan 8.210 nan 0.000 0.434 196 A N 6.769 129.696 122.820 0.178 0.000 2.488 196 A HA 0.483 4.803 4.320 0.001 0.000 0.249 196 A C 0.178 177.859 177.584 0.160 0.000 1.083 196 A CA -0.188 51.974 52.037 0.207 0.000 0.768 196 A CB 0.117 19.336 19.000 0.364 0.000 1.017 196 A HN 0.653 nan 8.150 nan 0.000 0.496 197 R N 2.958 123.552 120.500 0.156 0.000 2.748 197 R HA 0.274 4.614 4.340 0.001 0.000 0.283 197 R C -2.995 173.441 176.300 0.226 0.000 1.507 197 R CA -1.939 54.272 56.100 0.185 0.000 1.666 197 R CB 0.552 30.985 30.300 0.223 0.000 1.237 197 R HN 0.541 nan 8.270 nan 0.000 0.633 198 P HA 0.099 nan 4.420 nan 0.000 0.269 198 P C -0.466 176.922 177.300 0.146 0.000 1.209 198 P CA 0.074 63.224 63.100 0.082 0.000 0.776 198 P CB 0.461 32.162 31.700 0.001 0.000 0.876 199 F N 0.957 120.839 119.950 -0.113 0.000 2.629 199 F HA 0.761 5.288 4.527 0.001 0.000 0.316 199 F C -0.881 174.682 175.800 -0.396 0.000 1.081 199 F CA -1.308 56.594 58.000 -0.164 0.000 0.954 199 F CB 1.066 39.996 39.000 -0.116 0.000 1.337 199 F HN 0.316 nan 8.300 nan 0.000 0.474 200 V N -1.455 118.345 119.914 -0.190 0.000 3.119 200 V HA 1.092 5.212 4.120 0.001 0.000 0.311 200 V C 0.021 176.201 176.094 0.143 0.000 1.259 200 V CA -0.593 61.462 62.300 -0.408 0.000 1.067 200 V CB 0.704 32.445 31.823 -0.137 0.000 1.123 200 V HN 2.270 nan 8.190 nan 0.000 0.463 201 G N 0.241 109.212 108.800 0.285 0.000 2.466 201 G HA2 0.263 4.223 3.960 0.001 0.000 0.316 201 G HA3 0.263 4.223 3.960 0.001 0.000 0.316 201 G C -0.871 174.214 174.900 0.308 0.000 1.270 201 G CA -0.001 45.268 45.100 0.282 0.000 0.982 201 G HN 1.720 nan 8.290 nan 0.000 0.506 202 E N -0.678 119.432 120.200 -0.151 0.000 2.378 202 E HA 0.667 5.017 4.350 0.001 0.000 0.265 202 E C -3.038 172.989 176.600 -0.954 0.000 0.932 202 E CA -2.117 54.095 56.400 -0.314 0.000 0.795 202 E CB 1.732 31.351 29.700 -0.134 0.000 1.296 202 E HN 0.269 nan 8.360 nan 0.000 0.438 203 P HA 0.024 nan 4.420 nan 0.000 0.260 203 P C 0.647 177.713 177.300 -0.390 0.000 1.172 203 P CA 2.230 65.037 63.100 -0.489 0.000 0.760 203 P CB 0.064 31.712 31.700 -0.087 0.000 0.773 204 G N 2.874 111.475 108.800 -0.333 0.000 2.176 204 G HA2 -0.281 3.679 3.960 0.001 0.000 0.253 204 G HA3 -0.281 3.679 3.960 0.001 0.000 0.253 204 G C 0.418 175.204 174.900 -0.191 0.000 0.979 204 G CA 0.212 45.206 45.100 -0.176 0.000 0.641 204 G HN 0.699 nan 8.290 nan 0.000 0.530 205 N N -0.670 117.826 118.700 -0.341 0.000 2.604 205 N HA 0.265 5.005 4.740 0.001 0.000 0.284 205 N C -0.461 174.943 175.510 -0.176 0.000 1.716 205 N CA -0.453 52.476 53.050 -0.202 0.000 0.859 205 N CB 0.144 38.541 38.487 -0.150 0.000 1.403 205 N HN 0.140 nan 8.380 nan 0.000 0.501 206 F N 1.490 121.473 119.950 0.056 0.000 2.396 206 F HA 0.298 4.826 4.527 0.001 0.000 0.343 206 F C 1.101 176.924 175.800 0.037 0.000 1.104 206 F CA -0.072 57.984 58.000 0.093 0.000 1.161 206 F CB 1.542 40.560 39.000 0.031 0.000 1.146 206 F HN 0.005 nan 8.300 nan 0.000 0.522 207 T N 1.064 115.792 114.554 0.290 0.000 2.921 207 T HA 0.388 4.739 4.350 0.001 0.000 0.297 207 T C -0.582 174.223 174.700 0.174 0.000 1.013 207 T CA -1.150 61.045 62.100 0.157 0.000 0.990 207 T CB 1.592 70.520 68.868 0.100 0.000 1.023 207 T HN 0.596 nan 8.240 nan 0.000 0.447 208 R N 2.206 122.779 120.500 0.122 0.000 2.537 208 R HA 0.306 4.647 4.340 0.001 0.000 0.280 208 R C 0.744 177.102 176.300 0.098 0.000 1.058 208 R CA 0.029 56.209 56.100 0.133 0.000 1.057 208 R CB 0.441 30.799 30.300 0.096 0.000 0.973 208 R HN 0.939 nan 8.270 nan 0.000 0.438 209 T N 1.440 116.048 114.554 0.089 0.000 2.868 209 T HA 0.267 4.618 4.350 0.001 0.000 0.292 209 T C -1.968 172.764 174.700 0.053 0.000 1.028 209 T CA -1.489 60.643 62.100 0.052 0.000 1.059 209 T CB 1.193 70.075 68.868 0.024 0.000 0.991 209 T HN 0.438 nan 8.240 nan 0.000 0.531 210 P HA 0.172 nan 4.420 nan 0.000 0.241 210 P C -0.730 176.599 177.300 0.049 0.000 1.760 210 P CA -0.162 62.961 63.100 0.039 0.000 1.081 210 P CB -0.396 31.321 31.700 0.027 0.000 1.975 211 N N 2.095 120.836 118.700 0.067 0.000 2.372 211 N HA 0.226 4.966 4.740 0.001 0.000 0.291 211 N C -0.818 174.750 175.510 0.096 0.000 1.024 211 N CA -0.581 52.528 53.050 0.098 0.000 0.873 211 N CB 1.497 40.062 38.487 0.130 0.000 1.206 211 N HN 0.114 nan 8.380 nan 0.000 0.486 212 R N 3.229 123.786 120.500 0.096 0.000 2.352 212 R HA 0.181 4.522 4.340 0.001 0.000 0.304 212 R C -1.557 174.781 176.300 0.063 0.000 1.104 212 R CA -0.439 55.692 56.100 0.052 0.000 0.991 212 R CB 0.146 30.451 30.300 0.007 0.000 1.140 212 R HN 0.634 nan 8.270 nan 0.000 0.540 213 H N 3.115 122.137 119.070 -0.080 0.000 3.224 213 H HA 0.188 4.745 4.556 0.001 0.000 0.331 213 H C -1.662 173.505 175.328 -0.269 0.000 1.002 213 H CA -0.564 55.329 56.048 -0.259 0.000 1.473 213 H CB 1.276 30.797 29.762 -0.402 0.000 1.830 213 H HN 0.772 nan 8.280 nan 0.000 0.485 214 D N 2.583 122.664 120.400 -0.532 0.000 2.592 214 D HA 0.269 4.910 4.640 0.001 0.000 0.263 214 D C -1.408 174.509 176.300 -0.640 0.000 1.132 214 D CA -0.636 53.170 54.000 -0.324 0.000 0.996 214 D CB 1.181 41.904 40.800 -0.129 0.000 1.442 214 D HN 0.288 nan 8.370 nan 0.000 0.486 215 Y N -0.469 119.749 120.300 -0.136 0.000 2.488 215 Y HA 0.649 5.199 4.550 0.001 0.000 0.330 215 Y C -0.001 175.864 175.900 -0.059 0.000 1.013 215 Y CA -1.176 56.865 58.100 -0.099 0.000 1.304 215 Y CB 1.769 40.192 38.460 -0.062 0.000 1.098 215 Y HN 0.691 nan 8.280 nan 0.000 0.498 216 A N 3.142 125.977 122.820 0.025 0.000 2.294 216 A HA 0.773 5.093 4.320 0.001 0.000 0.330 216 A C -0.912 176.731 177.584 0.099 0.000 1.133 216 A CA -0.637 51.416 52.037 0.027 0.000 0.836 216 A CB 0.776 19.761 19.000 -0.026 0.000 1.190 216 A HN 0.547 nan 8.150 nan 0.000 0.492 217 L N 1.479 122.795 121.223 0.156 0.000 2.349 217 L HA 0.279 4.620 4.340 0.001 0.000 0.275 217 L C 0.719 177.730 176.870 0.236 0.000 1.115 217 L CA 0.186 55.192 54.840 0.276 0.000 0.820 217 L CB 0.360 42.718 42.059 0.499 0.000 1.135 217 L HN 0.707 nan 8.230 nan 0.000 0.445 218 K N 3.480 123.962 120.400 0.136 0.000 2.295 218 K HA 0.223 4.543 4.320 0.001 0.000 0.270 218 K C -2.141 174.246 176.600 -0.354 0.000 1.011 218 K CA -1.512 54.755 56.287 -0.032 0.000 0.953 218 K CB 0.116 32.614 32.500 -0.003 0.000 0.956 218 K HN 0.353 nan 8.250 nan 0.000 0.477 219 P HA -0.098 nan 4.420 nan 0.000 0.266 219 P C -0.571 176.323 177.300 -0.677 0.000 1.193 219 P CA 0.239 62.277 63.100 -1.770 0.000 0.770 219 P CB 0.212 31.162 31.700 -1.249 0.000 0.836 220 F N 2.489 122.187 119.950 -0.421 0.000 2.651 220 F HA 0.450 4.977 4.527 0.001 0.000 0.369 220 F C 1.561 177.341 175.800 -0.033 0.000 1.187 220 F CA 0.102 58.065 58.000 -0.063 0.000 1.335 220 F CB -1.406 37.656 39.000 0.102 0.000 1.707 220 F HN 0.448 nan 8.300 nan 0.000 0.637 221 G N 0.542 109.393 108.800 0.085 0.000 2.362 221 G HA2 -0.016 3.945 3.960 0.001 0.000 0.656 221 G HA3 -0.016 3.945 3.960 0.001 0.000 0.656 221 G C -0.870 174.034 174.900 0.007 0.000 1.376 221 G CA -1.492 43.650 45.100 0.070 0.000 0.971 221 G HN 0.263 nan 8.290 nan 0.000 0.636 222 R N 0.374 120.888 120.500 0.023 0.000 2.570 222 R HA 0.458 4.799 4.340 0.001 0.000 0.277 222 R C 1.222 177.533 176.300 0.020 0.000 1.039 222 R CA 0.716 56.820 56.100 0.007 0.000 1.065 222 R CB 0.454 30.764 30.300 0.016 0.000 0.964 222 R HN 0.816 nan 8.270 nan 0.000 0.428 223 T N -1.968 112.584 114.554 -0.003 0.000 2.923 223 T HA 0.171 4.521 4.350 0.001 0.000 0.281 223 T C 1.409 176.112 174.700 0.005 0.000 0.995 223 T CA -1.045 61.066 62.100 0.019 0.000 0.985 223 T CB 1.228 70.091 68.868 -0.007 0.000 1.114 223 T HN 0.183 nan 8.240 nan 0.000 0.548 224 V N 0.823 120.745 119.914 0.014 0.000 2.469 224 V HA -0.191 3.929 4.120 0.001 0.000 0.251 224 V C 2.715 178.783 176.094 -0.044 0.000 1.064 224 V CA 2.061 64.357 62.300 -0.007 0.000 1.066 224 V CB -1.082 30.740 31.823 -0.002 0.000 0.667 224 V HN 0.811 nan 8.190 nan 0.000 0.461 225 M N -0.049 119.502 119.600 -0.082 0.000 2.117 225 M HA -0.217 4.264 4.480 0.001 0.000 0.262 225 M C 2.011 178.270 176.300 -0.069 0.000 1.065 225 M CA 2.273 57.510 55.300 -0.105 0.000 1.114 225 M CB -0.741 31.746 32.600 -0.188 0.000 1.361 225 M HN 0.399 nan 8.290 nan 0.000 0.408 226 N N -0.138 118.528 118.700 -0.056 0.000 2.104 226 N HA -0.178 4.562 4.740 0.001 0.000 0.190 226 N C 1.631 177.135 175.510 -0.010 0.000 1.024 226 N CA 1.283 54.315 53.050 -0.030 0.000 0.853 226 N CB -0.036 38.438 38.487 -0.022 0.000 1.008 226 N HN 0.298 nan 8.380 nan 0.000 0.424 227 E N 0.810 121.007 120.200 -0.004 0.000 2.072 227 E HA -0.109 4.241 4.350 0.001 0.000 0.191 227 E C 2.183 178.806 176.600 0.038 0.000 0.985 227 E CA 0.616 57.027 56.400 0.017 0.000 0.801 227 E CB -0.388 29.323 29.700 0.019 0.000 0.750 227 E HN 0.438 nan 8.360 nan 0.000 0.452 228 L N 0.947 122.174 121.223 0.007 0.000 1.989 228 L HA -0.205 4.135 4.340 0.001 0.000 0.211 228 L C 2.765 179.687 176.870 0.088 0.000 1.071 228 L CA 1.557 56.409 54.840 0.020 0.000 0.749 228 L CB -0.471 41.513 42.059 -0.125 0.000 0.890 228 L HN 0.107 nan 8.230 nan 0.000 0.431 229 K N 0.081 120.492 120.400 0.019 0.000 2.057 229 K HA -0.211 4.110 4.320 0.001 0.000 0.207 229 K C 1.582 178.189 176.600 0.011 0.000 1.049 229 K CA 1.926 58.218 56.287 0.008 0.000 0.931 229 K CB -0.020 32.470 32.500 -0.017 0.000 0.714 229 K HN 0.219 nan 8.250 nan 0.000 0.440 230 D N 0.099 120.509 120.400 0.016 0.000 2.264 230 D HA -0.050 4.591 4.640 0.001 0.000 0.208 230 D C 1.022 177.333 176.300 0.018 0.000 0.966 230 D CA 0.790 54.797 54.000 0.012 0.000 0.864 230 D CB 0.159 40.966 40.800 0.012 0.000 0.933 230 D HN 0.086 nan 8.370 nan 0.000 0.499 231 S N 0.240 115.973 115.700 0.055 0.000 2.614 231 S HA 0.003 4.473 4.470 0.001 0.000 0.230 231 S C 0.094 174.639 174.600 -0.092 0.000 0.952 231 S CA -0.169 58.062 58.200 0.053 0.000 0.949 231 S CB 0.353 63.675 63.200 0.202 0.000 0.786 231 S HN 0.083 nan 8.310 nan 0.000 0.478 232 D N 0.059 120.406 120.400 -0.088 0.000 3.017 232 D HA -0.183 4.458 4.640 0.001 0.000 0.220 232 D C -0.861 175.270 176.300 -0.281 0.000 1.141 232 D CA 0.650 54.549 54.000 -0.168 0.000 0.848 232 D CB -1.737 38.951 40.800 -0.187 0.000 1.102 232 D HN 0.486 nan 8.370 nan 0.000 0.427 233 Y N 0.631 120.874 120.300 -0.095 0.000 2.354 233 Y HA 0.359 4.910 4.550 0.001 0.000 0.322 233 Y C 1.312 177.138 175.900 -0.124 0.000 1.253 233 Y CA -0.604 57.406 58.100 -0.150 0.000 1.272 233 Y CB 0.724 38.999 38.460 -0.309 0.000 1.255 233 Y HN -0.120 nan 8.280 nan 0.000 0.500 234 D N 1.597 122.046 120.400 0.083 0.000 2.351 234 D HA 0.232 4.872 4.640 0.001 0.000 0.251 234 D C -0.971 175.287 176.300 -0.071 0.000 1.137 234 D CA 0.233 54.239 54.000 0.008 0.000 0.879 234 D CB 1.644 42.483 40.800 0.064 0.000 1.181 234 D HN 0.137 nan 8.370 nan 0.000 0.448 235 V N 4.346 124.197 119.914 -0.104 0.000 2.385 235 V HA 0.267 4.387 4.120 0.001 0.000 0.277 235 V C 0.193 176.213 176.094 -0.123 0.000 1.012 235 V CA -0.633 61.600 62.300 -0.112 0.000 0.832 235 V CB 0.847 32.626 31.823 -0.074 0.000 1.028 235 V HN 0.361 nan 8.190 nan 0.000 0.436 236 I N 4.047 124.504 120.570 -0.189 0.000 2.304 236 I HA 0.668 4.839 4.170 0.001 0.000 0.291 236 I C 0.653 176.739 176.117 -0.051 0.000 1.018 236 I CA -0.204 60.993 61.300 -0.172 0.000 1.260 236 I CB 1.535 39.340 38.000 -0.325 0.000 1.390 236 I HN 0.608 nan 8.210 nan 0.000 0.475 237 A N 8.193 130.995 122.820 -0.029 0.000 2.276 237 A HA 0.802 5.122 4.320 0.001 0.000 0.316 237 A C -0.459 177.116 177.584 -0.014 0.000 1.229 237 A CA -0.424 51.609 52.037 -0.007 0.000 0.851 237 A CB 0.390 19.374 19.000 -0.027 0.000 1.165 237 A HN 0.695 nan 8.150 nan 0.000 0.513 238 I N 2.627 123.199 120.570 0.002 0.000 2.406 238 I HA 0.597 4.767 4.170 0.001 0.000 0.290 238 I C 0.996 177.101 176.117 -0.019 0.000 0.999 238 I CA 0.245 61.551 61.300 0.009 0.000 1.124 238 I CB 1.594 39.630 38.000 0.059 0.000 1.289 238 I HN 1.095 nan 8.210 nan 0.000 0.441 239 G N 5.952 114.735 108.800 -0.028 0.000 2.514 239 G HA2 -0.238 3.722 3.960 0.001 0.000 0.265 239 G HA3 -0.238 3.722 3.960 0.001 0.000 0.265 239 G C 0.621 175.476 174.900 -0.075 0.000 1.150 239 G CA -0.283 44.789 45.100 -0.046 0.000 0.959 239 G HN 0.541 nan 8.290 nan 0.000 0.556 240 K N 0.635 120.975 120.400 -0.101 0.000 2.525 240 K HA 0.189 4.510 4.320 0.001 0.000 0.192 240 K C 2.540 179.032 176.600 -0.181 0.000 1.029 240 K CA 0.411 56.616 56.287 -0.137 0.000 1.029 240 K CB -0.174 32.233 32.500 -0.154 0.000 0.814 240 K HN 0.442 nan 8.250 nan 0.000 0.503 241 I N 0.806 121.265 120.570 -0.185 0.000 2.151 241 I HA -0.290 3.880 4.170 0.001 0.000 0.243 241 I C 2.414 178.517 176.117 -0.024 0.000 1.080 241 I CA 1.320 62.496 61.300 -0.207 0.000 1.339 241 I CB -1.223 36.576 38.000 -0.335 0.000 1.039 241 I HN 0.127 nan 8.210 nan 0.000 0.409 242 S N 0.430 116.113 115.700 -0.030 0.000 2.356 242 S HA -0.205 4.266 4.470 0.001 0.000 0.223 242 S C 1.672 176.273 174.600 0.002 0.000 1.032 242 S CA 1.750 59.958 58.200 0.013 0.000 1.005 242 S CB -0.184 63.003 63.200 -0.021 0.000 0.867 242 S HN 0.372 nan 8.310 nan 0.000 0.449 243 D N 1.145 121.509 120.400 -0.061 0.000 2.123 243 D HA -0.062 4.579 4.640 0.001 0.000 0.196 243 D C 1.825 178.066 176.300 -0.098 0.000 0.992 243 D CA 1.127 55.075 54.000 -0.087 0.000 0.833 243 D CB -0.422 40.308 40.800 -0.116 0.000 0.954 243 D HN 0.463 nan 8.370 nan 0.000 0.455 244 I N -0.508 119.958 120.570 -0.173 0.000 2.286 244 I HA -0.271 3.900 4.170 0.001 0.000 0.248 244 I C 1.280 177.311 176.117 -0.143 0.000 1.115 244 I CA 1.113 62.230 61.300 -0.304 0.000 1.392 244 I CB -0.127 37.495 38.000 -0.631 0.000 1.065 244 I HN 0.049 nan 8.210 nan 0.000 0.418 245 Y N -0.390 119.966 120.300 0.094 0.000 2.468 245 Y HA 0.095 4.646 4.550 0.001 0.000 0.268 245 Y C 0.559 176.461 175.900 0.004 0.000 1.177 245 Y CA -0.302 57.855 58.100 0.096 0.000 1.265 245 Y CB -0.171 38.311 38.460 0.038 0.000 1.103 245 Y HN 0.096 nan 8.280 nan 0.000 0.522 246 D N 0.760 121.222 120.400 0.103 0.000 2.701 246 D HA -0.221 4.419 4.640 0.001 0.000 0.235 246 D C 1.393 177.707 176.300 0.024 0.000 1.155 246 D CA 1.423 55.443 54.000 0.033 0.000 0.649 246 D CB -1.089 39.727 40.800 0.027 0.000 1.050 246 D HN 0.686 nan 8.370 nan 0.000 0.425 247 G N -0.777 108.048 108.800 0.042 0.000 2.184 247 G HA2 -0.345 3.615 3.960 0.001 0.000 0.264 247 G HA3 -0.345 3.615 3.960 0.001 0.000 0.264 247 G C 0.029 174.935 174.900 0.011 0.000 0.975 247 G CA 0.336 45.444 45.100 0.015 0.000 0.642 247 G HN 0.482 nan 8.290 nan 0.000 0.536 248 E N 0.625 120.842 120.200 0.028 0.000 2.328 248 E HA 0.407 4.758 4.350 0.001 0.000 0.265 248 E C 1.344 177.919 176.600 -0.041 0.000 1.057 248 E CA 1.064 57.459 56.400 -0.008 0.000 0.916 248 E CB 0.335 30.024 29.700 -0.018 0.000 0.993 248 E HN 1.420 nan 8.360 nan 0.000 0.446 249 G N 2.279 111.054 108.800 -0.042 0.000 2.179 249 G HA2 -0.276 3.684 3.960 0.001 0.000 0.260 249 G HA3 -0.276 3.684 3.960 0.001 0.000 0.260 249 G C 0.316 175.184 174.900 -0.054 0.000 0.977 249 G CA 0.185 45.252 45.100 -0.055 0.000 0.641 249 G HN 0.402 nan 8.290 nan 0.000 0.533 250 V N 1.610 121.498 119.914 -0.043 0.000 2.498 250 V HA 0.534 4.654 4.120 0.001 0.000 0.279 250 V C 1.641 177.712 176.094 -0.039 0.000 1.048 250 V CA 0.774 63.050 62.300 -0.040 0.000 0.967 250 V CB 1.342 33.149 31.823 -0.027 0.000 0.988 250 V HN 0.661 nan 8.190 nan 0.000 0.473 251 T N 0.628 115.153 114.554 -0.048 0.000 3.015 251 T HA 0.216 4.567 4.350 0.001 0.000 0.250 251 T C 0.373 175.044 174.700 -0.048 0.000 1.057 251 T CA 0.179 62.252 62.100 -0.046 0.000 1.066 251 T CB 0.343 69.182 68.868 -0.047 0.000 0.959 251 T HN 0.645 nan 8.240 nan 0.000 0.488 252 E N 0.288 120.452 120.200 -0.059 0.000 2.321 252 E HA 0.506 4.856 4.350 0.001 0.000 0.281 252 E C -1.839 174.730 176.600 -0.052 0.000 0.910 252 E CA -0.593 55.774 56.400 -0.055 0.000 0.770 252 E CB 2.119 31.778 29.700 -0.068 0.000 1.225 252 E HN 0.091 nan 8.360 nan 0.000 0.417 253 S N 4.581 120.258 115.700 -0.040 0.000 2.502 253 S HA 0.585 5.055 4.470 0.001 0.000 0.304 253 S C -1.171 173.411 174.600 -0.030 0.000 1.097 253 S CA -0.635 57.544 58.200 -0.035 0.000 1.045 253 S CB 0.553 63.732 63.200 -0.035 0.000 1.019 253 S HN 0.493 nan 8.310 nan 0.000 0.481 254 L N 5.506 126.714 121.223 -0.025 0.000 2.353 254 L HA 0.535 4.876 4.340 0.001 0.000 0.270 254 L C 0.522 177.382 176.870 -0.018 0.000 1.003 254 L CA -0.658 54.172 54.840 -0.017 0.000 0.862 254 L CB 1.213 43.268 42.059 -0.007 0.000 1.221 254 L HN 0.534 nan 8.230 nan 0.000 0.430 255 R N 1.452 121.939 120.500 -0.021 0.000 2.643 255 R HA 0.399 4.740 4.340 0.001 0.000 0.270 255 R C 0.110 176.398 176.300 -0.019 0.000 1.061 255 R CA 0.018 56.102 56.100 -0.026 0.000 1.107 255 R CB 1.058 31.341 30.300 -0.027 0.000 0.999 255 R HN 0.624 nan 8.270 nan 0.000 0.460 256 T N -2.078 112.461 114.554 -0.025 0.000 2.906 256 T HA 0.342 4.692 4.350 0.001 0.000 0.295 256 T C 0.354 175.036 174.700 -0.030 0.000 1.075 256 T CA -1.100 60.987 62.100 -0.021 0.000 1.005 256 T CB 1.988 70.846 68.868 -0.018 0.000 1.136 256 T HN 0.697 nan 8.240 nan 0.000 0.498 257 K N -0.023 120.361 120.400 -0.027 0.000 2.373 257 K HA 0.425 4.745 4.320 0.001 0.000 0.200 257 K C 0.427 177.001 176.600 -0.043 0.000 1.054 257 K CA -0.344 55.923 56.287 -0.033 0.000 1.065 257 K CB 0.409 32.895 32.500 -0.023 0.000 0.886 257 K HN 0.729 nan 8.250 nan 0.000 0.546 258 S N -0.846 114.828 115.700 -0.044 0.000 2.611 258 S HA 0.224 4.695 4.470 0.001 0.000 0.268 258 S C -0.243 174.319 174.600 -0.064 0.000 1.156 258 S CA -0.944 57.221 58.200 -0.058 0.000 0.817 258 S CB 0.910 64.088 63.200 -0.036 0.000 1.122 258 S HN 0.124 nan 8.310 nan 0.000 0.466 259 N N -0.136 118.505 118.700 -0.099 0.000 2.149 259 N HA -0.120 4.620 4.740 0.001 0.000 0.188 259 N C 1.378 176.881 175.510 -0.012 0.000 1.019 259 N CA 1.510 54.498 53.050 -0.103 0.000 0.857 259 N CB -0.292 38.063 38.487 -0.220 0.000 0.997 259 N HN 0.448 nan 8.380 nan 0.000 0.426 260 M N 0.521 120.120 119.600 -0.001 0.000 2.200 260 M HA -0.099 4.382 4.480 0.001 0.000 0.265 260 M C 1.551 177.861 176.300 0.017 0.000 1.066 260 M CA 1.206 56.518 55.300 0.021 0.000 1.127 260 M CB -0.997 31.613 32.600 0.017 0.000 1.379 260 M HN 0.054 nan 8.290 nan 0.000 0.420 261 D N 0.109 120.512 120.400 0.005 0.000 2.144 261 D HA -0.090 4.551 4.640 0.001 0.000 0.199 261 D C 2.011 178.320 176.300 0.015 0.000 0.984 261 D CA 1.625 55.629 54.000 0.006 0.000 0.834 261 D CB -0.228 40.570 40.800 -0.004 0.000 0.955 261 D HN 0.355 nan 8.370 nan 0.000 0.465 262 G N 0.136 108.945 108.800 0.015 0.000 2.421 262 G HA2 -0.234 3.726 3.960 0.001 0.000 0.216 262 G HA3 -0.234 3.726 3.960 0.001 0.000 0.216 262 G C 1.538 176.476 174.900 0.063 0.000 1.171 262 G CA 0.873 45.994 45.100 0.034 0.000 0.775 262 G HN 0.183 nan 8.290 nan 0.000 0.543 263 M N 0.962 120.604 119.600 0.070 0.000 2.175 263 M HA 0.000 4.481 4.480 0.001 0.000 0.264 263 M C 1.987 178.314 176.300 0.045 0.000 1.063 263 M CA 0.896 56.242 55.300 0.075 0.000 1.119 263 M CB -0.989 31.658 32.600 0.079 0.000 1.377 263 M HN 0.100 nan 8.290 nan 0.000 0.415 264 D N 0.524 120.944 120.400 0.034 0.000 2.123 264 D HA -0.144 4.497 4.640 0.001 0.000 0.196 264 D C 2.026 178.347 176.300 0.036 0.000 0.992 264 D CA 1.265 55.281 54.000 0.026 0.000 0.833 264 D CB -0.108 40.704 40.800 0.020 0.000 0.954 264 D HN 0.153 nan 8.370 nan 0.000 0.455 265 K N 0.164 120.589 120.400 0.043 0.000 2.097 265 K HA -0.029 4.292 4.320 0.001 0.000 0.205 265 K C 1.854 178.501 176.600 0.080 0.000 1.050 265 K CA 0.111 56.429 56.287 0.052 0.000 0.938 265 K CB -0.505 32.020 32.500 0.042 0.000 0.718 265 K HN 0.038 nan 8.250 nan 0.000 0.442 266 L N 0.214 121.492 121.223 0.093 0.000 2.012 266 L HA -0.170 4.170 4.340 0.001 0.000 0.210 266 L C 1.784 178.707 176.870 0.089 0.000 1.073 266 L CA 1.611 56.527 54.840 0.126 0.000 0.748 266 L CB -0.489 41.644 42.059 0.122 0.000 0.891 266 L HN -0.036 nan 8.230 nan 0.000 0.431 267 V N -0.125 119.815 119.914 0.043 0.000 2.407 267 V HA -0.285 3.836 4.120 0.001 0.000 0.248 267 V C 2.278 178.408 176.094 0.059 0.000 1.055 267 V CA 1.849 64.161 62.300 0.021 0.000 1.049 267 V CB -0.872 30.953 31.823 0.003 0.000 0.662 267 V HN 0.464 nan 8.190 nan 0.000 0.455 268 D N 0.545 120.987 120.400 0.070 0.000 2.123 268 D HA -0.171 4.469 4.640 0.001 0.000 0.196 268 D C 2.397 178.777 176.300 0.133 0.000 0.992 268 D CA 2.192 56.242 54.000 0.082 0.000 0.833 268 D CB -0.457 40.380 40.800 0.062 0.000 0.954 268 D HN 0.649 nan 8.370 nan 0.000 0.455 269 T N -1.074 113.587 114.554 0.178 0.000 2.904 269 T HA -0.041 4.310 4.350 0.001 0.000 0.267 269 T C 2.358 177.375 174.700 0.529 0.000 1.059 269 T CA 0.405 62.685 62.100 0.300 0.000 1.137 269 T CB -0.588 68.447 68.868 0.277 0.000 0.879 269 T HN 0.093 nan 8.240 nan 0.000 0.467 270 L N 1.371 122.805 121.223 0.352 0.000 2.079 270 L HA -0.057 4.284 4.340 0.001 0.000 0.210 270 L C 2.389 179.379 176.870 0.200 0.000 1.081 270 L CA 1.197 56.159 54.840 0.204 0.000 0.752 270 L CB -0.602 41.400 42.059 -0.096 0.000 0.896 270 L HN 0.280 nan 8.230 nan 0.000 0.433 271 N N -0.731 118.067 118.700 0.164 0.000 2.467 271 N HA 0.064 4.805 4.740 0.001 0.000 0.184 271 N C 0.440 176.044 175.510 0.157 0.000 1.106 271 N CA 0.539 53.666 53.050 0.128 0.000 0.892 271 N CB 0.060 38.599 38.487 0.087 0.000 0.969 271 N HN 0.317 nan 8.380 nan 0.000 0.454 272 M N 0.120 119.864 119.600 0.239 0.000 2.288 272 M HA 0.110 4.591 4.480 0.001 0.000 0.334 272 M C -0.165 176.309 176.300 0.290 0.000 1.150 272 M CA -0.522 54.935 55.300 0.261 0.000 1.118 272 M CB 0.943 33.730 32.600 0.310 0.000 1.501 272 M HN -0.207 nan 8.290 nan 0.000 0.462 273 D N 2.669 123.197 120.400 0.213 0.000 2.317 273 D HA 0.472 5.112 4.640 0.001 0.000 0.234 273 D C -1.553 174.887 176.300 0.232 0.000 1.112 273 D CA -0.000 54.088 54.000 0.147 0.000 0.840 273 D CB 0.264 41.117 40.800 0.088 0.000 1.078 273 D HN 0.366 nan 8.370 nan 0.000 0.486 274 F N 0.345 120.335 119.950 0.068 0.000 2.685 274 F HA 0.650 5.177 4.527 0.001 0.000 0.315 274 F C -1.165 174.664 175.800 0.049 0.000 1.126 274 F CA -1.037 56.987 58.000 0.039 0.000 0.950 274 F CB 1.697 40.708 39.000 0.018 0.000 1.360 274 F HN 0.070 nan 8.300 nan 0.000 0.469 275 T N 0.856 115.521 114.554 0.185 0.000 2.879 275 T HA 0.727 5.077 4.350 0.001 0.000 0.290 275 T C -0.276 174.559 174.700 0.225 0.000 0.993 275 T CA 0.431 62.609 62.100 0.130 0.000 0.975 275 T CB 0.688 69.670 68.868 0.189 0.000 0.981 275 T HN 2.045 nan 8.240 nan 0.000 0.439 276 G N 3.226 111.993 108.800 -0.055 0.000 2.217 276 G HA2 0.229 4.189 3.960 0.001 0.000 0.173 276 G HA3 0.229 4.189 3.960 0.001 0.000 0.173 276 G C -1.929 172.874 174.900 -0.163 0.000 1.324 276 G CA -0.297 44.447 45.100 -0.593 0.000 1.225 276 G HN 1.017 nan 8.290 nan 0.000 0.494 277 L N 0.993 122.145 121.223 -0.119 0.000 2.341 277 L HA 0.852 5.192 4.340 0.001 0.000 0.278 277 L C 0.138 176.941 176.870 -0.113 0.000 1.005 277 L CA -0.252 54.550 54.840 -0.063 0.000 0.818 277 L CB 2.065 44.056 42.059 -0.113 0.000 1.259 277 L HN 0.954 nan 8.230 nan 0.000 0.418 278 S N 5.692 121.324 115.700 -0.114 0.000 2.456 278 S HA 0.549 5.019 4.470 0.001 0.000 0.316 278 S C -1.112 173.597 174.600 0.182 0.000 1.089 278 S CA -0.482 57.681 58.200 -0.062 0.000 1.101 278 S CB 0.174 63.373 63.200 -0.001 0.000 0.995 278 S HN 0.559 nan 8.310 nan 0.000 0.468 279 F N 6.406 126.374 119.950 0.030 0.000 2.496 279 F HA 0.552 5.080 4.527 0.001 0.000 0.341 279 F C -1.123 174.747 175.800 0.117 0.000 1.134 279 F CA -1.298 56.755 58.000 0.088 0.000 0.968 279 F CB 1.030 40.066 39.000 0.060 0.000 1.205 279 F HN 0.521 nan 8.300 nan 0.000 0.436 280 L N 6.222 127.745 121.223 0.501 0.000 2.329 280 L HA 0.488 4.828 4.340 0.001 0.000 0.279 280 L C -1.411 175.585 176.870 0.210 0.000 1.014 280 L CA -0.265 54.726 54.840 0.252 0.000 0.814 280 L CB 1.801 44.004 42.059 0.239 0.000 1.257 280 L HN 0.648 nan 8.230 nan 0.000 0.424 281 N N 3.911 122.656 118.700 0.076 0.000 2.417 281 N HA 0.496 5.236 4.740 0.001 0.000 0.274 281 N C -1.556 173.984 175.510 0.050 0.000 0.987 281 N CA -0.464 52.635 53.050 0.082 0.000 0.912 281 N CB 0.966 39.455 38.487 0.002 0.000 1.177 281 N HN 0.704 nan 8.380 nan 0.000 0.490 282 L N 4.369 125.636 121.223 0.073 0.000 2.270 282 L HA 0.312 4.653 4.340 0.001 0.000 0.286 282 L C 0.915 177.760 176.870 -0.043 0.000 1.059 282 L CA -0.400 54.435 54.840 -0.009 0.000 0.839 282 L CB 1.277 43.350 42.059 0.023 0.000 1.221 282 L HN 0.503 nan 8.230 nan 0.000 0.431 283 V N 2.058 121.910 119.914 -0.103 0.000 3.052 283 V HA -0.103 4.018 4.120 0.001 0.000 0.254 283 V C 1.551 177.553 176.094 -0.154 0.000 1.100 283 V CA 1.220 63.473 62.300 -0.078 0.000 1.112 283 V CB 0.161 31.944 31.823 -0.066 0.000 0.738 283 V HN 0.761 nan 8.190 nan 0.000 0.469 284 D N 0.546 120.767 120.400 -0.299 0.000 2.158 284 D HA -0.199 4.441 4.640 0.001 0.000 0.197 284 D C 1.896 178.006 176.300 -0.317 0.000 0.995 284 D CA 1.571 55.360 54.000 -0.352 0.000 0.846 284 D CB -0.338 40.254 40.800 -0.346 0.000 0.941 284 D HN 0.519 nan 8.370 nan 0.000 0.456 285 F N 0.884 120.757 119.950 -0.129 0.000 2.091 285 F HA -0.156 4.372 4.527 0.001 0.000 0.299 285 F C 2.296 177.831 175.800 -0.443 0.000 1.103 285 F CA 1.237 58.999 58.000 -0.396 0.000 1.228 285 F CB -0.872 37.947 39.000 -0.302 0.000 0.984 285 F HN -0.031 nan 8.300 nan 0.000 0.477 286 D N -0.457 119.932 120.400 -0.017 0.000 2.110 286 D HA -0.028 4.612 4.640 0.001 0.000 0.202 286 D C 2.217 178.553 176.300 0.061 0.000 0.975 286 D CA 1.237 55.246 54.000 0.015 0.000 0.839 286 D CB -0.258 40.607 40.800 0.108 0.000 0.996 286 D HN 0.083 nan 8.370 nan 0.000 0.464 287 A N -0.123 122.701 122.820 0.007 0.000 1.898 287 A HA -0.005 4.315 4.320 0.001 0.000 0.216 287 A C 2.223 179.720 177.584 -0.145 0.000 1.181 287 A CA 1.006 53.040 52.037 -0.005 0.000 0.620 287 A CB -0.546 18.411 19.000 -0.071 0.000 0.819 287 A HN 0.364 nan 8.150 nan 0.000 0.442 288 L N -3.212 117.761 121.223 -0.416 0.000 2.408 288 L HA 0.208 4.549 4.340 0.001 0.000 0.215 288 L C 1.760 178.158 176.870 -0.787 0.000 1.081 288 L CA 0.464 54.849 54.840 -0.759 0.000 0.840 288 L CB 0.024 41.300 42.059 -1.306 0.000 1.002 288 L HN 0.447 nan 8.230 nan 0.000 0.468 289 F N -1.593 118.299 119.950 -0.097 0.000 2.640 289 F HA 0.285 4.812 4.527 0.001 0.000 0.285 289 F C 2.336 178.159 175.800 0.038 0.000 1.031 289 F CA 0.301 58.258 58.000 -0.072 0.000 1.240 289 F CB -0.535 38.343 39.000 -0.203 0.000 1.011 289 F HN -0.138 nan 8.300 nan 0.000 0.656 290 G N 0.454 109.327 108.800 0.121 0.000 2.434 290 G HA2 -0.179 3.782 3.960 0.001 0.000 0.214 290 G HA3 -0.179 3.782 3.960 0.001 0.000 0.214 290 G C 1.384 176.343 174.900 0.098 0.000 1.202 290 G CA 0.899 46.113 45.100 0.190 0.000 0.788 290 G HN 0.293 nan 8.290 nan 0.000 0.539 291 H N 0.524 119.683 119.070 0.149 0.000 2.423 291 H HA 0.067 4.623 4.556 0.001 0.000 0.297 291 H C 2.562 177.944 175.328 0.090 0.000 1.075 291 H CA 0.913 57.032 56.048 0.119 0.000 1.342 291 H CB 0.116 29.928 29.762 0.083 0.000 1.395 291 H HN 0.288 nan 8.280 nan 0.000 0.530 292 R N 0.609 121.217 120.500 0.182 0.000 2.313 292 R HA 0.021 4.362 4.340 0.001 0.000 0.199 292 R C 0.114 176.493 176.300 0.133 0.000 0.958 292 R CA -0.163 56.013 56.100 0.126 0.000 1.047 292 R CB 0.369 30.716 30.300 0.078 0.000 0.955 292 R HN 0.030 nan 8.270 nan 0.000 0.481 293 R N 1.695 122.290 120.500 0.159 0.000 3.205 293 R HA -0.167 4.173 4.340 0.001 0.000 0.249 293 R C -0.940 175.433 176.300 0.121 0.000 0.937 293 R CA 0.659 56.844 56.100 0.142 0.000 0.641 293 R CB -2.065 28.299 30.300 0.107 0.000 1.114 293 R HN 0.280 nan 8.270 nan 0.000 0.451 294 D N 0.420 120.928 120.400 0.181 0.000 2.432 294 D HA 0.279 4.919 4.640 0.001 0.000 0.265 294 D C -1.222 175.149 176.300 0.120 0.000 1.160 294 D CA -2.279 51.817 54.000 0.160 0.000 0.911 294 D CB 1.076 42.045 40.800 0.282 0.000 1.052 294 D HN 0.034 nan 8.370 nan 0.000 0.508 295 P HA -0.180 nan 4.420 nan 0.000 0.217 295 P C 1.329 178.504 177.300 -0.208 0.000 1.150 295 P CA 0.861 63.825 63.100 -0.226 0.000 0.832 295 P CB 0.600 31.949 31.700 -0.584 0.000 0.787 296 Q N 0.841 120.504 119.800 -0.229 0.000 1.993 296 Q HA -0.087 4.254 4.340 0.001 0.000 0.202 296 Q C 2.415 178.401 176.000 -0.024 0.000 0.984 296 Q CA 2.508 58.354 55.803 0.072 0.000 0.837 296 Q CB -1.630 27.222 28.738 0.190 0.000 0.902 296 Q HN 0.190 nan 8.270 nan 0.000 0.423 297 G N -0.892 107.853 108.800 -0.092 0.000 2.422 297 G HA2 -0.290 3.670 3.960 0.001 0.000 0.218 297 G HA3 -0.290 3.670 3.960 0.001 0.000 0.218 297 G C 1.239 175.480 174.900 -1.099 0.000 1.146 297 G CA 0.898 45.727 45.100 -0.451 0.000 0.769 297 G HN 0.431 nan 8.290 nan 0.000 0.547 298 Y N 1.998 121.872 120.300 -0.709 0.000 2.181 298 Y HA -0.026 4.525 4.550 0.001 0.000 0.288 298 Y C 2.821 178.601 175.900 -0.201 0.000 1.146 298 Y CA 1.005 58.870 58.100 -0.391 0.000 1.164 298 Y CB -0.717 37.729 38.460 -0.022 0.000 0.982 298 Y HN 0.136 nan 8.280 nan 0.000 0.515 299 G N -0.618 108.227 108.800 0.074 0.000 2.418 299 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 299 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 299 G C 1.562 176.486 174.900 0.040 0.000 1.158 299 G CA 0.969 46.106 45.100 0.062 0.000 0.771 299 G HN 0.467 nan 8.290 nan 0.000 0.545 300 E N 0.430 120.610 120.200 -0.034 0.000 2.106 300 E HA 0.012 4.363 4.350 0.001 0.000 0.192 300 E C 2.901 179.495 176.600 -0.009 0.000 0.984 300 E CA 0.711 57.092 56.400 -0.031 0.000 0.806 300 E CB -0.156 29.507 29.700 -0.061 0.000 0.750 300 E HN 0.410 nan 8.360 nan 0.000 0.458 301 A N 0.978 123.747 122.820 -0.086 0.000 1.902 301 A HA -0.156 4.165 4.320 0.001 0.000 0.217 301 A C 2.157 179.963 177.584 0.370 0.000 1.181 301 A CA 1.027 53.103 52.037 0.064 0.000 0.623 301 A CB -0.579 18.388 19.000 -0.056 0.000 0.818 301 A HN 0.143 nan 8.150 nan 0.000 0.443 302 L N -0.892 120.583 121.223 0.420 0.000 2.093 302 L HA -0.239 4.101 4.340 0.001 0.000 0.208 302 L C 2.886 179.940 176.870 0.307 0.000 1.085 302 L CA 1.486 56.570 54.840 0.407 0.000 0.755 302 L CB -0.432 41.737 42.059 0.183 0.000 0.904 302 L HN 0.490 nan 8.230 nan 0.000 0.435 303 Q N -0.624 119.281 119.800 0.175 0.000 2.123 303 Q HA -0.234 4.106 4.340 0.001 0.000 0.199 303 Q C 2.078 178.132 176.000 0.089 0.000 0.966 303 Q CA 1.293 57.156 55.803 0.100 0.000 0.845 303 Q CB -0.035 28.737 28.738 0.055 0.000 0.907 303 Q HN 0.464 nan 8.270 nan 0.000 0.439 304 E N 0.042 120.312 120.200 0.116 0.000 2.106 304 E HA -0.221 4.130 4.350 0.001 0.000 0.192 304 E C 1.788 178.460 176.600 0.121 0.000 0.984 304 E CA 0.858 57.314 56.400 0.092 0.000 0.806 304 E CB -0.038 29.712 29.700 0.084 0.000 0.750 304 E HN 0.394 nan 8.360 nan 0.000 0.458 305 Y N 1.442 121.805 120.300 0.105 0.000 2.145 305 Y HA -0.210 4.341 4.550 0.001 0.000 0.286 305 Y C 1.782 177.717 175.900 0.058 0.000 1.145 305 Y CA 2.211 60.385 58.100 0.123 0.000 1.148 305 Y CB -0.584 38.060 38.460 0.308 0.000 0.981 305 Y HN 0.063 nan 8.280 nan 0.000 0.507 306 D N 0.108 120.356 120.400 -0.253 0.000 2.149 306 D HA -0.195 4.445 4.640 0.001 0.000 0.198 306 D C 2.121 178.246 176.300 -0.291 0.000 0.990 306 D CA 1.536 55.308 54.000 -0.380 0.000 0.839 306 D CB -0.320 40.412 40.800 -0.113 0.000 0.948 306 D HN 0.479 nan 8.370 nan 0.000 0.460 307 A N -0.217 122.506 122.820 -0.161 0.000 2.121 307 A HA -0.083 4.237 4.320 0.001 0.000 0.218 307 A C 1.928 179.419 177.584 -0.154 0.000 1.154 307 A CA 0.694 52.658 52.037 -0.121 0.000 0.679 307 A CB -0.247 18.719 19.000 -0.058 0.000 0.795 307 A HN 0.100 nan 8.150 nan 0.000 0.458 308 R N -0.533 119.846 120.500 -0.202 0.000 2.246 308 R HA 0.197 4.537 4.340 0.001 0.000 0.199 308 R C 1.655 177.772 176.300 -0.306 0.000 0.984 308 R CA 0.317 56.301 56.100 -0.192 0.000 1.015 308 R CB -0.697 29.531 30.300 -0.120 0.000 0.930 308 R HN 0.561 nan 8.270 nan 0.000 0.475 309 L N 0.842 121.782 121.223 -0.471 0.000 2.141 309 L HA -0.079 4.261 4.340 0.001 0.000 0.209 309 L C -0.684 175.583 176.870 -1.004 0.000 1.094 309 L CA 1.183 55.554 54.840 -0.782 0.000 0.763 309 L CB -1.340 40.183 42.059 -0.893 0.000 0.908 309 L HN 0.053 nan 8.230 nan 0.000 0.437 310 P HA -0.224 nan 4.420 nan 0.000 0.215 310 P C 1.396 178.602 177.300 -0.157 0.000 1.153 310 P CA 1.345 64.303 63.100 -0.237 0.000 0.853 310 P CB 0.067 31.723 31.700 -0.073 0.000 0.788 311 E N -0.339 119.758 120.200 -0.172 0.000 2.110 311 E HA -0.146 4.205 4.350 0.001 0.000 0.193 311 E C 1.757 178.293 176.600 -0.106 0.000 0.988 311 E CA 1.111 57.451 56.400 -0.101 0.000 0.804 311 E CB -0.266 29.380 29.700 -0.089 0.000 0.745 311 E HN -0.029 nan 8.360 nan 0.000 0.458 312 V N 0.712 120.503 119.914 -0.204 0.000 2.307 312 V HA -0.231 3.889 4.120 0.001 0.000 0.245 312 V C 2.083 178.173 176.094 -0.006 0.000 1.045 312 V CA 1.545 63.743 62.300 -0.169 0.000 1.024 312 V CB -0.639 31.043 31.823 -0.235 0.000 0.651 312 V HN 0.271 nan 8.190 nan 0.000 0.449 313 F N 1.124 121.085 119.950 0.017 0.000 2.126 313 F HA -0.143 4.385 4.527 0.000 0.000 0.299 313 F C 2.461 178.299 175.800 0.063 0.000 1.096 313 F CA 1.040 59.094 58.000 0.091 0.000 1.255 313 F CB -1.520 37.529 39.000 0.081 0.000 0.997 313 F HN 0.145 nan 8.300 nan 0.000 0.479 314 A N -0.426 122.516 122.820 0.203 0.000 2.014 314 A HA -0.107 4.214 4.320 0.001 0.000 0.218 314 A C 2.231 179.856 177.584 0.069 0.000 1.163 314 A CA 1.072 53.179 52.037 0.117 0.000 0.652 314 A CB -0.359 18.684 19.000 0.073 0.000 0.808 314 A HN 0.143 nan 8.150 nan 0.000 0.449 315 K N -0.825 119.598 120.400 0.038 0.000 2.305 315 K HA 0.134 4.455 4.320 0.001 0.000 0.199 315 K C -0.079 176.516 176.600 -0.008 0.000 1.047 315 K CA -0.120 56.167 56.287 0.001 0.000 0.976 315 K CB -0.371 32.103 32.500 -0.043 0.000 0.765 315 K HN 0.329 nan 8.250 nan 0.000 0.474 316 L N 2.619 123.846 121.223 0.006 0.000 2.540 316 L HA -0.054 4.287 4.340 0.001 0.000 0.276 316 L C 0.551 177.431 176.870 0.018 0.000 1.212 316 L CA 0.981 55.820 54.840 -0.003 0.000 0.893 316 L CB 0.060 42.130 42.059 0.020 0.000 1.138 316 L HN -0.025 nan 8.230 nan 0.000 0.491 317 K N 3.433 123.853 120.400 0.034 0.000 2.168 317 K HA 0.251 4.571 4.320 0.001 0.000 0.239 317 K C 0.858 177.477 176.600 0.032 0.000 0.999 317 K CA -0.919 55.390 56.287 0.036 0.000 0.900 317 K CB 1.046 33.574 32.500 0.047 0.000 1.111 317 K HN 0.420 nan 8.250 nan 0.000 0.452 318 E N 1.414 121.632 120.200 0.029 0.000 2.130 318 E HA -0.204 4.147 4.350 0.001 0.000 0.196 318 E C 0.635 177.280 176.600 0.074 0.000 0.998 318 E CA 1.601 58.020 56.400 0.031 0.000 0.806 318 E CB -0.094 29.617 29.700 0.018 0.000 0.738 318 E HN 0.588 nan 8.360 nan 0.000 0.459 319 D N 0.696 121.147 120.400 0.085 0.000 2.460 319 D HA 0.075 4.715 4.640 0.001 0.000 0.229 319 D C -0.406 176.040 176.300 0.244 0.000 1.170 319 D CA -0.191 53.892 54.000 0.139 0.000 0.827 319 D CB -0.139 40.688 40.800 0.045 0.000 0.973 319 D HN -0.182 nan 8.370 nan 0.000 0.496 320 D N 0.553 121.076 120.400 0.205 0.000 2.185 320 D HA 0.426 5.067 4.640 0.001 0.000 0.247 320 D C -0.697 175.580 176.300 -0.038 0.000 1.027 320 D CA -0.621 53.480 54.000 0.169 0.000 0.861 320 D CB 2.354 43.291 40.800 0.229 0.000 1.202 320 D HN 0.061 nan 8.370 nan 0.000 0.453 321 L N 2.432 123.531 121.223 -0.206 0.000 2.356 321 L HA 0.442 4.783 4.340 0.001 0.000 0.277 321 L C -1.674 175.183 176.870 -0.021 0.000 0.996 321 L CA -0.833 53.751 54.840 -0.427 0.000 0.822 321 L CB 1.579 42.998 42.059 -1.067 0.000 1.256 321 L HN 0.220 nan 8.230 nan 0.000 0.413 322 L N 6.036 127.293 121.223 0.057 0.000 2.275 322 L HA 0.608 4.949 4.340 0.001 0.000 0.288 322 L C -1.399 175.578 176.870 0.177 0.000 1.046 322 L CA 0.056 55.021 54.840 0.209 0.000 0.805 322 L CB 0.988 43.218 42.059 0.285 0.000 1.193 322 L HN 0.608 nan 8.230 nan 0.000 0.426 323 L N 6.813 128.141 121.223 0.176 0.000 2.349 323 L HA 0.556 4.896 4.340 0.001 0.000 0.278 323 L C -0.775 176.189 176.870 0.156 0.000 0.996 323 L CA -0.390 54.540 54.840 0.151 0.000 0.825 323 L CB 1.755 43.882 42.059 0.113 0.000 1.243 323 L HN 0.556 nan 8.230 nan 0.000 0.412 324 I N 2.411 123.068 120.570 0.144 0.000 2.436 324 I HA 0.585 4.756 4.170 0.001 0.000 0.289 324 I C 0.042 176.190 176.117 0.052 0.000 1.010 324 I CA 0.010 61.389 61.300 0.130 0.000 1.098 324 I CB 2.235 40.344 38.000 0.183 0.000 1.266 324 I HN 0.579 nan 8.210 nan 0.000 0.434 325 T N 3.722 118.279 114.554 0.006 0.000 2.626 325 T HA 0.887 5.238 4.350 0.001 0.000 0.299 325 T C -1.647 172.970 174.700 -0.138 0.000 1.181 325 T CA -0.303 61.746 62.100 -0.086 0.000 1.053 325 T CB 1.737 70.529 68.868 -0.127 0.000 1.566 325 T HN 0.674 nan 8.240 nan 0.000 0.486 326 A N 0.187 122.861 122.820 -0.244 0.000 2.530 326 A HA 0.713 5.033 4.320 0.001 0.000 0.288 326 A C -0.351 176.990 177.584 -0.405 0.000 1.172 326 A CA 0.031 51.901 52.037 -0.278 0.000 0.733 326 A CB 1.258 20.101 19.000 -0.261 0.000 1.320 326 A HN 0.841 nan 8.150 nan 0.000 0.419 327 D N -1.487 118.697 120.400 -0.359 0.000 2.441 327 D HA 0.260 4.900 4.640 0.001 0.000 0.210 327 D C 0.250 176.630 176.300 0.132 0.000 1.102 327 D CA 1.151 55.039 54.000 -0.188 0.000 0.840 327 D CB -0.078 40.632 40.800 -0.150 0.000 0.990 327 D HN 0.847 nan 8.370 nan 0.000 0.505 328 H N -3.302 115.768 119.070 0.000 0.000 2.826 328 H HA 0.514 5.070 4.556 0.001 0.000 0.258 328 H C -0.542 174.734 175.328 -0.088 0.000 1.454 328 H CA -0.994 55.055 56.048 0.002 0.000 1.121 328 H CB 0.507 30.237 29.762 -0.053 0.000 1.776 328 H HN 0.034 nan 8.280 nan 0.000 0.525 329 G N -0.900 107.948 108.800 0.080 0.000 2.471 329 G HA2 0.452 4.412 3.960 0.001 0.000 0.332 329 G HA3 0.452 4.412 3.960 0.001 0.000 0.332 329 G C -0.905 174.045 174.900 0.084 0.000 1.176 329 G CA -0.687 44.412 45.100 -0.000 0.000 0.949 329 G HN 0.735 nan 8.290 nan 0.000 0.488 330 N N 0.227 118.945 118.700 0.031 0.000 2.785 330 N HA 0.070 4.810 4.740 0.001 0.000 0.224 330 N C -1.351 174.215 175.510 0.093 0.000 1.448 330 N CA -0.567 52.516 53.050 0.054 0.000 0.748 330 N CB 0.914 39.407 38.487 0.009 0.000 1.385 330 N HN 0.420 nan 8.380 nan 0.000 0.538 331 D N 1.875 122.298 120.400 0.039 0.000 2.389 331 D HA 0.062 4.703 4.640 0.001 0.000 0.263 331 D C -1.429 174.954 176.300 0.138 0.000 1.255 331 D CA -1.270 52.772 54.000 0.070 0.000 0.914 331 D CB 1.276 42.140 40.800 0.106 0.000 1.116 331 D HN 0.326 nan 8.370 nan 0.000 0.502 332 P HA -0.012 nan 4.420 nan 0.000 0.247 332 P C 1.126 178.481 177.300 0.092 0.000 1.225 332 P CA 0.484 63.677 63.100 0.154 0.000 0.768 332 P CB -0.241 31.584 31.700 0.208 0.000 1.020 333 I N -5.571 115.050 120.570 0.085 0.000 4.139 333 I HA 0.337 4.507 4.170 0.001 0.000 0.335 333 I C 0.729 176.879 176.117 0.056 0.000 1.327 333 I CA -0.554 60.762 61.300 0.026 0.000 1.112 333 I CB -0.630 37.322 38.000 -0.080 0.000 1.058 333 I HN -0.274 nan 8.210 nan 0.000 0.396 334 H N 3.726 122.813 119.070 0.029 0.000 2.871 334 H HA 0.323 4.879 4.556 0.001 0.000 0.355 334 H C -2.253 173.097 175.328 0.038 0.000 1.092 334 H CA -0.733 55.339 56.048 0.041 0.000 1.420 334 H CB 0.518 30.323 29.762 0.073 0.000 1.400 334 H HN 0.062 nan 8.280 nan 0.000 0.604 335 P HA 0.132 nan 4.420 nan 0.000 0.270 335 P C 0.254 177.545 177.300 -0.014 0.000 1.223 335 P CA 1.045 64.041 63.100 -0.174 0.000 0.785 335 P CB 0.509 32.057 31.700 -0.253 0.000 0.923 336 G N 1.219 110.034 108.800 0.025 0.000 2.562 336 G HA2 -0.189 3.771 3.960 0.001 0.000 0.250 336 G HA3 -0.189 3.771 3.960 0.001 0.000 0.250 336 G C 0.466 175.437 174.900 0.118 0.000 1.269 336 G CA 0.456 45.599 45.100 0.071 0.000 0.919 336 G HN 0.786 nan 8.290 nan 0.000 0.574 337 T N -2.958 111.679 114.554 0.138 0.000 3.087 337 T HA 0.418 4.768 4.350 0.001 0.000 0.283 337 T C 0.132 174.993 174.700 0.269 0.000 0.956 337 T CA 1.046 63.259 62.100 0.189 0.000 0.894 337 T CB 0.670 69.621 68.868 0.139 0.000 1.160 337 T HN 0.700 nan 8.240 nan 0.000 0.532 338 D N 1.345 121.863 120.400 0.196 0.000 2.348 338 D HA 0.260 4.900 4.640 0.001 0.000 0.249 338 D C 0.188 176.595 176.300 0.179 0.000 1.110 338 D CA -0.465 53.625 54.000 0.150 0.000 0.967 338 D CB 0.764 41.607 40.800 0.072 0.000 1.139 338 D HN 0.415 nan 8.370 nan 0.000 0.466 339 H N -0.823 118.268 119.070 0.034 0.000 2.871 339 H HA 0.250 4.807 4.556 0.001 0.000 0.377 339 H C 0.085 175.358 175.328 -0.092 0.000 1.307 339 H CA -0.017 55.995 56.048 -0.060 0.000 1.449 339 H CB 0.534 30.174 29.762 -0.204 0.000 1.452 339 H HN 0.280 nan 8.280 nan 0.000 0.619 340 T N -0.475 114.089 114.554 0.018 0.000 2.841 340 T HA 0.321 4.671 4.350 0.001 0.000 0.283 340 T C -0.133 174.498 174.700 -0.116 0.000 1.000 340 T CA -1.242 60.771 62.100 -0.145 0.000 0.977 340 T CB 1.933 70.633 68.868 -0.280 0.000 0.979 340 T HN 0.427 nan 8.240 nan 0.000 0.446 341 R N 1.958 122.342 120.500 -0.193 0.000 2.309 341 R HA 0.351 4.692 4.340 0.001 0.000 0.331 341 R C -0.361 175.818 176.300 -0.202 0.000 1.116 341 R CA 0.231 56.146 56.100 -0.307 0.000 0.970 341 R CB -0.417 29.533 30.300 -0.584 0.000 1.024 341 R HN 0.788 nan 8.270 nan 0.000 0.472 342 E N 2.908 123.027 120.200 -0.136 0.000 2.369 342 E HA 0.195 4.546 4.350 0.001 0.000 0.270 342 E C -0.958 175.622 176.600 -0.034 0.000 0.909 342 E CA -1.141 55.205 56.400 -0.090 0.000 0.775 342 E CB 1.220 30.900 29.700 -0.034 0.000 1.270 342 E HN 0.350 nan 8.360 nan 0.000 0.445 343 Y N 0.408 120.724 120.300 0.026 0.000 2.550 343 Y HA 0.105 4.656 4.550 0.001 0.000 0.343 343 Y C 0.577 176.489 175.900 0.020 0.000 1.245 343 Y CA -0.176 57.959 58.100 0.058 0.000 1.462 343 Y CB 0.416 38.890 38.460 0.023 0.000 1.340 343 Y HN 0.175 nan 8.280 nan 0.000 0.604 344 V N 1.459 121.487 119.914 0.191 0.000 2.628 344 V HA 0.680 4.800 4.120 0.001 0.000 0.306 344 V C -2.694 173.376 176.094 -0.040 0.000 1.045 344 V CA -2.954 59.331 62.300 -0.025 0.000 0.905 344 V CB 1.673 33.343 31.823 -0.256 0.000 0.997 344 V HN 0.554 nan 8.190 nan 0.000 0.436 345 P HA 0.411 nan 4.420 nan 0.000 0.274 345 P C -1.107 176.151 177.300 -0.069 0.000 1.237 345 P CA -0.259 62.805 63.100 -0.060 0.000 0.793 345 P CB 1.498 33.161 31.700 -0.061 0.000 0.977 346 L N 2.195 123.390 121.223 -0.046 0.000 2.476 346 L HA 0.493 4.833 4.340 0.001 0.000 0.269 346 L C -1.597 175.271 176.870 -0.004 0.000 0.965 346 L CA -0.446 54.363 54.840 -0.052 0.000 0.845 346 L CB 1.245 43.232 42.059 -0.121 0.000 1.259 346 L HN 0.197 nan 8.230 nan 0.000 0.403 347 L N 5.029 126.276 121.223 0.040 0.000 2.381 347 L HA 0.918 5.259 4.340 0.001 0.000 0.274 347 L C -0.466 176.483 176.870 0.133 0.000 0.988 347 L CA -0.689 54.211 54.840 0.100 0.000 0.824 347 L CB 2.068 44.196 42.059 0.115 0.000 1.263 347 L HN 0.775 nan 8.230 nan 0.000 0.410 348 A N 3.193 126.114 122.820 0.168 0.000 2.340 348 A HA 0.658 4.978 4.320 0.001 0.000 0.297 348 A C -1.798 175.962 177.584 0.293 0.000 1.195 348 A CA -0.354 51.804 52.037 0.201 0.000 0.769 348 A CB 0.779 19.888 19.000 0.181 0.000 1.163 348 A HN 0.576 nan 8.150 nan 0.000 0.472 349 Y N 2.102 122.460 120.300 0.095 0.000 2.406 349 Y HA 0.691 5.241 4.550 0.001 0.000 0.340 349 Y C -0.462 175.465 175.900 0.045 0.000 0.975 349 Y CA -0.852 57.294 58.100 0.077 0.000 1.056 349 Y CB 2.054 40.530 38.460 0.027 0.000 1.210 349 Y HN 0.634 nan 8.280 nan 0.000 0.448 350 S N 6.636 122.053 115.700 -0.471 0.000 2.538 350 S HA 0.489 4.960 4.470 0.001 0.000 0.288 350 S C -2.403 171.809 174.600 -0.645 0.000 1.108 350 S CA -1.882 56.000 58.200 -0.530 0.000 0.971 350 S CB 1.838 65.007 63.200 -0.052 0.000 1.041 350 S HN 0.543 nan 8.310 nan 0.000 0.483 351 P HA -0.077 nan 4.420 nan 0.000 0.223 351 P C 1.179 178.451 177.300 -0.047 0.000 1.144 351 P CA 0.978 63.949 63.100 -0.215 0.000 0.783 351 P CB -0.054 31.582 31.700 -0.106 0.000 0.771 352 S N -2.071 113.617 115.700 -0.020 0.000 2.522 352 S HA 0.013 4.483 4.470 0.001 0.000 0.227 352 S C 1.104 175.743 174.600 0.065 0.000 0.986 352 S CA 0.312 58.533 58.200 0.035 0.000 0.929 352 S CB -0.987 62.245 63.200 0.053 0.000 0.769 352 S HN 0.101 nan 8.310 nan 0.000 0.529 353 M N 2.377 122.031 119.600 0.090 0.000 3.442 353 M HA 0.250 4.731 4.480 0.001 0.000 0.232 353 M C 0.758 177.120 176.300 0.103 0.000 1.508 353 M CA -0.358 55.027 55.300 0.142 0.000 1.647 353 M CB 0.235 32.971 32.600 0.227 0.000 1.126 353 M HN 0.001 nan 8.290 nan 0.000 0.557 354 K N 0.904 121.346 120.400 0.070 0.000 2.152 354 K HA -0.101 4.219 4.320 0.001 0.000 0.206 354 K C 0.957 177.577 176.600 0.034 0.000 1.048 354 K CA 1.220 57.536 56.287 0.047 0.000 0.933 354 K CB 0.098 32.618 32.500 0.033 0.000 0.721 354 K HN 0.539 nan 8.250 nan 0.000 0.447 355 E N 0.360 120.579 120.200 0.031 0.000 2.444 355 E HA 0.141 4.491 4.350 0.001 0.000 0.191 355 E C 0.860 177.446 176.600 -0.023 0.000 1.041 355 E CA 0.232 56.635 56.400 0.005 0.000 0.883 355 E CB 0.182 29.886 29.700 0.007 0.000 1.024 355 E HN 0.328 nan 8.360 nan 0.000 0.470 356 G N 0.622 109.419 108.800 -0.006 0.000 2.598 356 G HA2 -0.212 3.748 3.960 0.001 0.000 0.244 356 G HA3 -0.212 3.748 3.960 0.001 0.000 0.244 356 G C 0.305 175.090 174.900 -0.192 0.000 1.302 356 G CA -0.487 44.585 45.100 -0.047 0.000 0.903 356 G HN 0.487 nan 8.290 nan 0.000 0.575 357 G N -1.379 107.206 108.800 -0.358 0.000 3.013 357 G HA2 0.908 4.868 3.960 0.001 0.000 0.278 357 G HA3 0.908 4.868 3.960 0.001 0.000 0.278 357 G C -0.302 174.168 174.900 -0.716 0.000 1.353 357 G CA 0.661 45.134 45.100 -1.046 0.000 1.043 357 G HN 1.527 nan 8.290 nan 0.000 0.523 358 Q N -1.602 117.634 119.800 -0.940 0.000 2.831 358 Q HA 0.471 4.811 4.340 0.001 0.000 0.322 358 Q C -1.147 174.377 176.000 -0.794 0.000 0.923 358 Q CA -0.868 54.642 55.803 -0.489 0.000 0.767 358 Q CB 1.483 30.076 28.738 -0.241 0.000 1.469 358 Q HN 0.468 nan 8.270 nan 0.000 0.496 359 E N 0.736 120.463 120.200 -0.789 0.000 2.324 359 E HA 0.204 4.555 4.350 0.001 0.000 0.271 359 E C -1.011 175.393 176.600 -0.327 0.000 1.028 359 E CA -0.402 55.515 56.400 -0.805 0.000 0.890 359 E CB 0.592 30.070 29.700 -0.370 0.000 1.004 359 E HN 0.313 nan 8.360 nan 0.000 0.431 360 L N 6.580 127.630 121.223 -0.289 0.000 2.399 360 L HA 0.341 4.682 4.340 0.001 0.000 0.266 360 L C -2.126 174.669 176.870 -0.126 0.000 1.114 360 L CA -2.094 52.646 54.840 -0.167 0.000 0.804 360 L CB 0.586 42.500 42.059 -0.241 0.000 1.146 360 L HN 0.542 nan 8.230 nan 0.000 0.451 361 P HA 0.016 nan 4.420 nan 0.000 0.268 361 P C -0.454 176.824 177.300 -0.036 0.000 1.205 361 P CA -0.513 62.564 63.100 -0.039 0.000 0.771 361 P CB 0.317 32.012 31.700 -0.008 0.000 0.858 362 L N 4.092 125.301 121.223 -0.023 0.000 2.640 362 L HA -0.065 4.276 4.340 0.001 0.000 0.280 362 L C 0.122 177.020 176.870 0.046 0.000 1.229 362 L CA 0.654 55.492 54.840 -0.003 0.000 0.919 362 L CB -0.119 41.943 42.059 0.006 0.000 1.168 362 L HN 0.383 nan 8.230 nan 0.000 0.496 363 R N 5.594 126.134 120.500 0.066 0.000 2.296 363 R HA 0.097 4.438 4.340 0.001 0.000 0.323 363 R C 0.828 177.230 176.300 0.171 0.000 1.067 363 R CA -0.046 56.129 56.100 0.126 0.000 0.946 363 R CB 0.152 30.541 30.300 0.149 0.000 0.991 363 R HN 0.651 nan 8.270 nan 0.000 0.448 364 Q N 0.188 120.076 119.800 0.146 0.000 2.435 364 Q HA -0.018 4.322 4.340 0.001 0.000 0.207 364 Q C 0.216 176.291 176.000 0.126 0.000 0.956 364 Q CA 0.871 56.752 55.803 0.129 0.000 0.917 364 Q CB 0.526 29.320 28.738 0.095 0.000 0.997 364 Q HN 0.553 nan 8.270 nan 0.000 0.497 365 T N -2.069 112.589 114.554 0.173 0.000 2.932 365 T HA 0.239 4.590 4.350 0.001 0.000 0.318 365 T C -0.229 174.676 174.700 0.342 0.000 1.265 365 T CA -0.750 61.452 62.100 0.170 0.000 1.036 365 T CB 0.656 69.605 68.868 0.136 0.000 1.209 365 T HN -0.083 nan 8.240 nan 0.000 0.484 366 F N 2.061 122.090 119.950 0.131 0.000 2.333 366 F HA 0.119 4.647 4.527 0.001 0.000 0.300 366 F C 2.664 178.557 175.800 0.156 0.000 1.083 366 F CA 0.972 59.052 58.000 0.134 0.000 1.395 366 F CB -1.385 37.687 39.000 0.119 0.000 1.056 366 F HN 0.755 nan 8.300 nan 0.000 0.529 367 A N -0.155 122.873 122.820 0.348 0.000 2.178 367 A HA -0.158 4.163 4.320 0.001 0.000 0.218 367 A C 1.829 179.542 177.584 0.216 0.000 1.157 367 A CA 1.389 53.590 52.037 0.274 0.000 0.689 367 A CB -0.733 18.435 19.000 0.281 0.000 0.787 367 A HN 0.199 nan 8.150 nan 0.000 0.465 368 D N 0.220 120.765 120.400 0.242 0.000 2.182 368 D HA -0.138 4.502 4.640 0.001 0.000 0.201 368 D C 1.709 178.110 176.300 0.169 0.000 0.986 368 D CA 0.947 55.085 54.000 0.231 0.000 0.847 368 D CB -0.240 40.766 40.800 0.343 0.000 0.942 368 D HN 0.561 nan 8.370 nan 0.000 0.467 369 I N 0.593 121.294 120.570 0.219 0.000 2.142 369 I HA -0.176 3.994 4.170 0.001 0.000 0.240 369 I C 2.556 178.656 176.117 -0.027 0.000 1.078 369 I CA 1.395 62.760 61.300 0.108 0.000 1.343 369 I CB -0.682 37.388 38.000 0.117 0.000 1.046 369 I HN 0.052 nan 8.210 nan 0.000 0.405 370 G N 0.606 109.428 108.800 0.037 0.000 2.469 370 G HA2 -0.298 3.662 3.960 0.001 0.000 0.219 370 G HA3 -0.298 3.662 3.960 0.001 0.000 0.219 370 G C 1.839 176.727 174.900 -0.020 0.000 1.150 370 G CA 0.984 46.094 45.100 0.018 0.000 0.763 370 G HN 0.513 nan 8.290 nan 0.000 0.561 371 A N 0.050 122.862 122.820 -0.014 0.000 1.933 371 A HA -0.006 4.315 4.320 0.001 0.000 0.218 371 A C 2.537 180.035 177.584 -0.145 0.000 1.175 371 A CA 2.446 54.453 52.037 -0.049 0.000 0.628 371 A CB -0.871 18.121 19.000 -0.015 0.000 0.814 371 A HN 0.315 nan 8.150 nan 0.000 0.444 372 T N -0.328 114.062 114.554 -0.274 0.000 2.708 372 T HA -0.112 4.238 4.350 0.001 0.000 0.266 372 T C 1.900 176.428 174.700 -0.286 0.000 1.037 372 T CA 1.599 63.435 62.100 -0.441 0.000 1.146 372 T CB -0.446 67.844 68.868 -0.963 0.000 0.865 372 T HN 0.163 nan 8.240 nan 0.000 0.435 373 V N 1.791 121.585 119.914 -0.199 0.000 2.295 373 V HA -0.177 3.943 4.120 0.001 0.000 0.246 373 V C 2.902 178.983 176.094 -0.022 0.000 1.049 373 V CA 1.740 63.989 62.300 -0.086 0.000 1.024 373 V CB -1.262 30.540 31.823 -0.035 0.000 0.648 373 V HN 0.531 nan 8.190 nan 0.000 0.447 374 A N -0.419 122.377 122.820 -0.039 0.000 1.877 374 A HA -0.289 4.031 4.320 0.001 0.000 0.216 374 A C 2.299 179.857 177.584 -0.044 0.000 1.186 374 A CA 2.096 54.123 52.037 -0.016 0.000 0.620 374 A CB -0.559 18.432 19.000 -0.015 0.000 0.822 374 A HN 0.620 nan 8.150 nan 0.000 0.443 375 E N -0.125 120.020 120.200 -0.091 0.000 2.077 375 E HA -0.227 4.124 4.350 0.001 0.000 0.193 375 E C 2.077 178.587 176.600 -0.150 0.000 0.989 375 E CA 1.103 57.441 56.400 -0.104 0.000 0.800 375 E CB -0.250 29.379 29.700 -0.118 0.000 0.746 375 E HN 0.705 nan 8.360 nan 0.000 0.452 376 N N -0.162 118.396 118.700 -0.238 0.000 2.061 376 N HA -0.187 4.553 4.740 0.001 0.000 0.193 376 N C 1.303 176.524 175.510 -0.482 0.000 1.030 376 N CA 1.307 54.113 53.050 -0.406 0.000 0.856 376 N CB -0.176 37.956 38.487 -0.591 0.000 1.023 376 N HN 0.173 nan 8.380 nan 0.000 0.424 377 F N -0.092 119.740 119.950 -0.197 0.000 2.765 377 F HA 0.288 4.815 4.527 0.000 0.000 0.302 377 F C 1.639 177.369 175.800 -0.117 0.000 1.111 377 F CA 0.257 58.075 58.000 -0.302 0.000 1.359 377 F CB 0.199 38.721 39.000 -0.797 0.000 1.097 377 F HN 0.128 nan 8.300 nan 0.000 0.577 378 G N 1.599 110.424 108.800 0.042 0.000 2.221 378 G HA2 -0.227 3.734 3.960 0.001 0.000 0.265 378 G HA3 -0.227 3.734 3.960 0.001 0.000 0.265 378 G C 0.045 174.996 174.900 0.085 0.000 1.041 378 G CA 0.238 45.373 45.100 0.057 0.000 0.807 378 G HN 0.429 nan 8.290 nan 0.000 0.502 379 V N -3.637 116.320 119.914 0.071 0.000 3.096 379 V HA 0.760 4.880 4.120 0.001 0.000 0.319 379 V C 1.078 177.193 176.094 0.035 0.000 1.082 379 V CA -1.228 61.115 62.300 0.071 0.000 1.022 379 V CB 1.528 33.394 31.823 0.073 0.000 1.103 379 V HN 0.427 nan 8.190 nan 0.000 0.455 380 K N 2.309 122.729 120.400 0.033 0.000 2.504 380 K HA 0.047 4.368 4.320 0.001 0.000 0.278 380 K C 0.056 176.663 176.600 0.012 0.000 1.025 380 K CA -0.101 56.197 56.287 0.019 0.000 1.093 380 K CB 0.167 32.679 32.500 0.019 0.000 0.873 380 K HN 0.665 nan 8.250 nan 0.000 0.483 381 M N 5.890 125.491 119.600 0.002 0.000 2.245 381 M HA 0.139 4.620 4.480 0.001 0.000 0.344 381 M C -1.754 174.550 176.300 0.006 0.000 1.170 381 M CA -2.053 53.246 55.300 -0.002 0.000 1.135 381 M CB -0.056 32.536 32.600 -0.013 0.000 1.574 381 M HN 0.548 nan 8.290 nan 0.000 0.452 382 P HA 0.112 nan 4.420 nan 0.000 0.274 382 P C 0.220 177.524 177.300 0.006 0.000 1.237 382 P CA -0.190 62.940 63.100 0.050 0.000 0.793 382 P CB 0.738 32.499 31.700 0.102 0.000 0.977 383 E N -0.109 120.079 120.200 -0.021 0.000 2.268 383 E HA -0.128 4.222 4.350 0.001 0.000 0.195 383 E C -0.313 175.973 176.600 -0.524 0.000 0.995 383 E CA 0.917 57.157 56.400 -0.267 0.000 0.836 383 E CB 0.020 29.535 29.700 -0.308 0.000 0.763 383 E HN 0.448 nan 8.360 nan 0.000 0.491 384 Y N -1.243 119.103 120.300 0.077 0.000 2.545 384 Y HA 0.547 5.098 4.550 0.001 0.000 0.348 384 Y C 0.310 176.258 175.900 0.081 0.000 1.002 384 Y CA -0.276 57.869 58.100 0.076 0.000 1.039 384 Y CB 2.528 41.056 38.460 0.114 0.000 1.271 384 Y HN 0.015 nan 8.280 nan 0.000 0.467 385 G N 0.605 109.541 108.800 0.228 0.000 2.674 385 G HA2 0.152 4.113 3.960 0.001 0.000 0.686 385 G HA3 0.152 4.113 3.960 0.001 0.000 0.686 385 G C -1.256 173.706 174.900 0.103 0.000 1.195 385 G CA -1.053 44.148 45.100 0.169 0.000 0.776 385 G HN 0.597 nan 8.290 nan 0.000 0.654 386 T N 1.132 115.750 114.554 0.106 0.000 2.809 386 T HA 0.624 4.974 4.350 0.001 0.000 0.284 386 T C 0.537 175.275 174.700 0.064 0.000 0.992 386 T CA 0.257 62.401 62.100 0.073 0.000 0.957 386 T CB 1.547 70.466 68.868 0.084 0.000 0.942 386 T HN 1.331 nan 8.240 nan 0.000 0.439 387 S N 2.200 117.890 115.700 -0.017 0.000 2.562 387 S HA 0.213 4.683 4.470 0.001 0.000 0.281 387 S C 0.604 175.168 174.600 -0.061 0.000 1.333 387 S CA -0.525 57.594 58.200 -0.136 0.000 1.052 387 S CB -0.156 62.950 63.200 -0.157 0.000 0.884 387 S HN 0.633 nan 8.310 nan 0.000 0.506 388 F N 3.656 123.585 119.950 -0.035 0.000 2.668 388 F HA 0.384 4.912 4.527 0.001 0.000 0.301 388 F C 0.988 176.732 175.800 -0.093 0.000 1.106 388 F CA -0.748 57.214 58.000 -0.063 0.000 1.289 388 F CB -0.283 38.678 39.000 -0.064 0.000 1.006 388 F HN 0.502 nan 8.300 nan 0.000 0.535 389 L N 1.886 122.984 121.223 -0.207 0.000 1.990 389 L HA -0.198 4.143 4.340 0.001 0.000 0.213 389 L C 1.812 178.641 176.870 -0.069 0.000 1.072 389 L CA 2.089 56.846 54.840 -0.138 0.000 0.755 389 L CB -0.875 41.080 42.059 -0.174 0.000 0.889 389 L HN 0.157 nan 8.230 nan 0.000 0.432 390 N N -0.211 118.448 118.700 -0.069 0.000 2.381 390 N HA -0.138 4.602 4.740 0.001 0.000 0.182 390 N C 1.555 177.028 175.510 -0.062 0.000 1.025 390 N CA 1.043 54.056 53.050 -0.063 0.000 0.888 390 N CB -0.146 38.311 38.487 -0.050 0.000 0.965 390 N HN 0.543 nan 8.380 nan 0.000 0.438 391 E N -0.299 119.867 120.200 -0.056 0.000 2.427 391 E HA 0.033 4.383 4.350 0.001 0.000 0.196 391 E C 0.256 176.657 176.600 -0.331 0.000 1.028 391 E CA 0.122 56.462 56.400 -0.101 0.000 0.864 391 E CB 0.261 29.938 29.700 -0.038 0.000 0.813 391 E HN 0.331 nan 8.360 nan 0.000 0.514 392 L N 0.000 121.016 121.223 -0.345 0.000 2.949 392 L HA 0.000 4.340 4.340 0.001 0.000 0.249 392 L CA 0.000 54.467 54.840 -0.622 0.000 0.813 392 L CB 0.000 41.923 42.059 -0.227 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502