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 2oxt_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPGSTGASLG MMWKDKLNAM TKEEFTRYKR AGVMETDRKE ARDYLKRGDG DATA SEQUENCE KTGLSVSRGT AKLAWMEERG YVELTGRVVD LGCGRGGWSY YAASRPHVMD DATA SEQUENCE VRAYTLGVGG HEVPRITESY GWNIVKFKSR VDIHTLPVER TDVIMCDVGE DATA SEQUENCE SSPKWSVESE RTIKILELLE KWKVKNPSAD FVVKVLCPYS VEVMERLSVM DATA SEQUENCE QRKWGGGLVR NPYSRNSTHE MYFTSRAGGN IIGAVTACTE RLLGRMARRD DATA SEQUENCE GPVVVPELNL GTGTR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 P HA 0.337 nan 4.420 nan 0.000 0.277 2 P C 1.211 178.507 177.300 -0.006 0.000 1.276 2 P CA 0.594 63.692 63.100 -0.003 0.000 0.788 2 P CB 0.590 32.288 31.700 -0.003 0.000 1.114 3 G N -0.012 108.784 108.800 -0.008 0.000 2.408 3 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 3 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 3 G C 1.556 176.445 174.900 -0.018 0.000 1.150 3 G CA 1.028 46.121 45.100 -0.012 0.000 0.776 3 G HN 0.648 nan 8.290 nan 0.000 0.542 4 S N 0.042 115.732 115.700 -0.017 0.000 2.453 4 S HA -0.069 4.401 4.470 -0.001 0.000 0.231 4 S C 2.192 176.772 174.600 -0.033 0.000 1.005 4 S CA 1.795 59.980 58.200 -0.025 0.000 0.949 4 S CB -0.535 62.655 63.200 -0.016 0.000 0.774 4 S HN 0.246 nan 8.310 nan 0.000 0.510 5 T N 2.160 116.699 114.554 -0.025 0.000 2.674 5 T HA 0.047 4.397 4.350 -0.001 0.000 0.265 5 T C 2.085 176.764 174.700 -0.035 0.000 1.039 5 T CA 1.470 63.554 62.100 -0.026 0.000 1.150 5 T CB -1.215 67.644 68.868 -0.016 0.000 0.864 5 T HN 0.613 nan 8.240 nan 0.000 0.427 6 G N 1.350 110.133 108.800 -0.028 0.000 2.459 6 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.217 6 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.217 6 G C 1.873 176.741 174.900 -0.053 0.000 1.183 6 G CA 1.069 46.152 45.100 -0.028 0.000 0.776 6 G HN 0.586 nan 8.290 nan 0.000 0.552 7 A N 1.134 123.921 122.820 -0.055 0.000 1.908 7 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 7 A C 2.766 180.240 177.584 -0.183 0.000 1.181 7 A CA 2.940 54.922 52.037 -0.091 0.000 0.627 7 A CB -0.769 18.169 19.000 -0.103 0.000 0.818 7 A HN 0.801 nan 8.150 nan 0.000 0.445 8 S N -0.385 115.230 115.700 -0.142 0.000 2.387 8 S HA 0.016 4.486 4.470 -0.001 0.000 0.226 8 S C 1.915 176.429 174.600 -0.142 0.000 1.026 8 S CA 1.042 59.154 58.200 -0.146 0.000 0.972 8 S CB -0.639 62.510 63.200 -0.086 0.000 0.814 8 S HN 0.429 nan 8.310 nan 0.000 0.477 9 L N 1.542 122.696 121.223 -0.114 0.000 1.989 9 L HA -0.070 4.270 4.340 -0.001 0.000 0.211 9 L C 2.984 179.773 176.870 -0.135 0.000 1.071 9 L CA 1.645 56.432 54.840 -0.087 0.000 0.749 9 L CB -1.334 40.692 42.059 -0.055 0.000 0.890 9 L HN 0.554 nan 8.230 nan 0.000 0.431 10 G N -0.743 107.865 108.800 -0.321 0.000 2.440 10 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.218 10 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.218 10 G C 1.596 176.122 174.900 -0.623 0.000 1.154 10 G CA 0.740 45.387 45.100 -0.756 0.000 0.767 10 G HN 0.227 nan 8.290 nan 0.000 0.552 11 M N -0.368 118.921 119.600 -0.518 0.000 2.159 11 M HA 0.064 4.543 4.480 -0.001 0.000 0.263 11 M C 2.576 178.787 176.300 -0.148 0.000 1.063 11 M CA 1.355 56.431 55.300 -0.372 0.000 1.110 11 M CB -0.208 32.121 32.600 -0.452 0.000 1.374 11 M HN 0.328 nan 8.290 nan 0.000 0.411 12 M N -0.808 118.731 119.600 -0.102 0.000 2.175 12 M HA -0.222 4.257 4.480 -0.001 0.000 0.264 12 M C 1.979 178.283 176.300 0.005 0.000 1.063 12 M CA 1.734 57.012 55.300 -0.036 0.000 1.119 12 M CB -0.208 32.379 32.600 -0.021 0.000 1.377 12 M HN 0.454 nan 8.290 nan 0.000 0.415 13 W N 1.416 122.623 121.300 -0.155 0.000 2.354 13 W HA -0.228 4.432 4.660 -0.001 0.000 0.315 13 W C 2.121 178.610 176.519 -0.050 0.000 1.206 13 W CA 2.056 59.342 57.345 -0.099 0.000 1.290 13 W CB -0.366 29.040 29.460 -0.090 0.000 1.152 13 W HN 0.096 nan 8.180 nan 0.000 0.489 14 K N 0.815 121.092 120.400 -0.205 0.000 2.032 14 K HA -0.219 4.101 4.320 -0.001 0.000 0.209 14 K C 1.695 178.142 176.600 -0.255 0.000 1.048 14 K CA 2.379 58.449 56.287 -0.361 0.000 0.927 14 K CB -0.697 31.828 32.500 0.042 0.000 0.712 14 K HN 0.123 nan 8.250 nan 0.000 0.441 15 D N 0.326 120.652 120.400 -0.123 0.000 2.123 15 D HA -0.172 4.468 4.640 -0.001 0.000 0.196 15 D C 1.674 177.892 176.300 -0.137 0.000 0.992 15 D CA 1.291 55.240 54.000 -0.085 0.000 0.833 15 D CB -0.080 40.698 40.800 -0.037 0.000 0.954 15 D HN 0.303 nan 8.370 nan 0.000 0.455 16 K N -0.048 120.244 120.400 -0.180 0.000 2.148 16 K HA -0.068 4.252 4.320 -0.001 0.000 0.204 16 K C 2.118 178.562 176.600 -0.259 0.000 1.050 16 K CA 0.193 56.367 56.287 -0.189 0.000 0.942 16 K CB -0.077 32.325 32.500 -0.163 0.000 0.724 16 K HN 0.018 nan 8.250 nan 0.000 0.446 17 L N 1.534 122.517 121.223 -0.400 0.000 2.072 17 L HA -0.111 4.228 4.340 -0.001 0.000 0.205 17 L C 1.487 178.246 176.870 -0.184 0.000 1.079 17 L CA 1.660 56.290 54.840 -0.351 0.000 0.752 17 L CB -0.295 41.398 42.059 -0.609 0.000 0.906 17 L HN 0.098 nan 8.230 nan 0.000 0.436 18 N N -0.075 118.509 118.700 -0.193 0.000 2.331 18 N HA -0.014 4.726 4.740 -0.001 0.000 0.180 18 N C 1.575 177.018 175.510 -0.111 0.000 1.019 18 N CA 1.163 54.129 53.050 -0.140 0.000 0.881 18 N CB -0.257 38.166 38.487 -0.107 0.000 0.972 18 N HN 0.457 nan 8.380 nan 0.000 0.435 19 A N 0.141 122.900 122.820 -0.101 0.000 2.238 19 A HA 0.150 4.470 4.320 -0.001 0.000 0.208 19 A C 0.945 178.490 177.584 -0.064 0.000 1.177 19 A CA -0.028 51.965 52.037 -0.075 0.000 0.804 19 A CB -0.274 18.685 19.000 -0.068 0.000 0.823 19 A HN 0.149 nan 8.150 nan 0.000 0.482 20 M N 0.884 120.447 119.600 -0.062 0.000 2.242 20 M HA 0.138 4.617 4.480 -0.001 0.000 0.344 20 M C 0.194 176.492 176.300 -0.004 0.000 1.140 20 M CA 0.094 55.382 55.300 -0.020 0.000 1.160 20 M CB 0.846 33.470 32.600 0.039 0.000 1.491 20 M HN 0.211 nan 8.290 nan 0.000 0.459 21 T N 1.836 116.400 114.554 0.016 0.000 2.868 21 T HA 0.105 4.454 4.350 -0.001 0.000 0.292 21 T C 0.979 175.718 174.700 0.065 0.000 1.028 21 T CA -0.629 61.483 62.100 0.021 0.000 1.059 21 T CB 0.691 69.571 68.868 0.019 0.000 0.991 21 T HN 0.506 nan 8.240 nan 0.000 0.531 22 K N 0.798 121.226 120.400 0.047 0.000 2.281 22 K HA -0.137 4.182 4.320 -0.001 0.000 0.203 22 K C 2.174 178.859 176.600 0.142 0.000 1.046 22 K CA 1.180 57.518 56.287 0.084 0.000 0.938 22 K CB -0.079 32.445 32.500 0.041 0.000 0.737 22 K HN 0.784 nan 8.250 nan 0.000 0.458 23 E N 0.958 121.218 120.200 0.100 0.000 2.060 23 E HA -0.113 4.236 4.350 -0.001 0.000 0.189 23 E C 1.534 178.194 176.600 0.101 0.000 0.974 23 E CA 0.705 57.157 56.400 0.087 0.000 0.808 23 E CB -0.290 29.442 29.700 0.053 0.000 0.768 23 E HN 0.310 nan 8.360 nan 0.000 0.453 24 E N 0.590 120.850 120.200 0.099 0.000 2.077 24 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 24 E C 1.819 178.511 176.600 0.152 0.000 0.989 24 E CA 1.221 57.678 56.400 0.095 0.000 0.800 24 E CB -0.321 29.412 29.700 0.055 0.000 0.746 24 E HN 0.226 nan 8.360 nan 0.000 0.452 25 F N 1.707 121.688 119.950 0.052 0.000 2.126 25 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 25 F C 2.224 178.095 175.800 0.119 0.000 1.096 25 F CA 1.738 59.795 58.000 0.096 0.000 1.255 25 F CB -0.398 38.632 39.000 0.050 0.000 0.997 25 F HN -0.115 nan 8.300 nan 0.000 0.479 26 T N 0.449 115.053 114.554 0.082 0.000 2.821 26 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 26 T C 2.062 176.730 174.700 -0.054 0.000 1.046 26 T CA 1.332 63.421 62.100 -0.019 0.000 1.139 26 T CB -0.209 68.709 68.868 0.083 0.000 0.871 26 T HN 0.251 nan 8.240 nan 0.000 0.454 27 R N -0.390 120.115 120.500 0.007 0.000 2.066 27 R HA -0.031 4.308 4.340 -0.001 0.000 0.232 27 R C 2.308 178.613 176.300 0.009 0.000 1.131 27 R CA 1.389 57.497 56.100 0.014 0.000 0.955 27 R CB -0.414 29.913 30.300 0.045 0.000 0.851 27 R HN 0.491 nan 8.270 nan 0.000 0.432 28 Y N 1.793 122.029 120.300 -0.108 0.000 2.109 28 Y HA -0.276 4.273 4.550 -0.001 0.000 0.285 28 Y C 2.415 178.219 175.900 -0.160 0.000 1.131 28 Y CA 1.816 59.852 58.100 -0.106 0.000 1.121 28 Y CB -0.136 38.279 38.460 -0.075 0.000 0.987 28 Y HN -0.121 nan 8.280 nan 0.000 0.495 29 K N 0.032 120.190 120.400 -0.404 0.000 2.127 29 K HA -0.369 3.950 4.320 -0.001 0.000 0.222 29 K C 1.927 178.310 176.600 -0.362 0.000 1.034 29 K CA 2.878 58.867 56.287 -0.496 0.000 0.955 29 K CB -0.304 31.861 32.500 -0.559 0.000 0.786 29 K HN 0.400 nan 8.250 nan 0.000 0.465 30 R N -0.792 119.556 120.500 -0.255 0.000 2.308 30 R HA 0.240 4.580 4.340 -0.001 0.000 0.202 30 R C -0.041 176.158 176.300 -0.168 0.000 0.898 30 R CA 0.218 56.212 56.100 -0.178 0.000 1.046 30 R CB 0.630 30.864 30.300 -0.109 0.000 1.026 30 R HN 0.188 nan 8.270 nan 0.000 0.512 31 A N 1.162 123.874 122.820 -0.181 0.000 2.553 31 A HA 0.313 4.632 4.320 -0.001 0.000 0.258 31 A C 1.256 178.764 177.584 -0.126 0.000 1.069 31 A CA 0.980 52.947 52.037 -0.117 0.000 0.767 31 A CB -0.635 18.330 19.000 -0.058 0.000 0.997 31 A HN 0.548 nan 8.150 nan 0.000 0.512 32 G N 1.617 110.360 108.800 -0.095 0.000 2.175 32 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.265 32 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.265 32 G C 0.355 175.174 174.900 -0.135 0.000 0.979 32 G CA 0.382 45.424 45.100 -0.097 0.000 0.663 32 G HN 1.337 nan 8.290 nan 0.000 0.533 33 V N 2.081 121.903 119.914 -0.153 0.000 2.686 33 V HA 0.408 4.527 4.120 -0.001 0.000 0.295 33 V C 1.226 177.209 176.094 -0.185 0.000 1.055 33 V CA -0.156 62.037 62.300 -0.179 0.000 1.050 33 V CB 1.535 33.259 31.823 -0.165 0.000 0.984 33 V HN 0.350 nan 8.190 nan 0.000 0.482 34 M N 4.345 123.772 119.600 -0.289 0.000 2.146 34 M HA 0.346 4.826 4.480 -0.001 0.000 0.352 34 M C -0.085 176.112 176.300 -0.172 0.000 1.343 34 M CA 0.449 55.525 55.300 -0.374 0.000 1.115 34 M CB 0.390 32.489 32.600 -0.834 0.000 1.657 34 M HN 0.711 nan 8.290 nan 0.000 0.471 35 E N 1.285 121.478 120.200 -0.013 0.000 2.288 35 E HA 0.395 4.744 4.350 -0.001 0.000 0.268 35 E C -1.163 175.531 176.600 0.156 0.000 0.885 35 E CA -0.452 56.014 56.400 0.112 0.000 0.767 35 E CB 2.343 32.065 29.700 0.037 0.000 1.220 35 E HN 0.581 nan 8.360 nan 0.000 0.427 36 T N 1.487 116.141 114.554 0.166 0.000 2.929 36 T HA 0.143 4.493 4.350 -0.001 0.000 0.284 36 T C -0.629 174.110 174.700 0.064 0.000 1.014 36 T CA -0.715 61.457 62.100 0.120 0.000 1.051 36 T CB 1.105 70.018 68.868 0.075 0.000 1.028 36 T HN 0.360 nan 8.240 nan 0.000 0.485 37 D N 2.398 122.827 120.400 0.048 0.000 2.359 37 D HA 0.183 4.823 4.640 -0.001 0.000 0.250 37 D C 1.059 177.372 176.300 0.021 0.000 1.264 37 D CA -0.140 53.877 54.000 0.028 0.000 0.911 37 D CB 0.468 41.280 40.800 0.019 0.000 1.056 37 D HN 0.431 nan 8.370 nan 0.000 0.499 38 R N 2.994 123.508 120.500 0.023 0.000 2.300 38 R HA 0.058 4.397 4.340 -0.001 0.000 0.199 38 R C 1.548 177.859 176.300 0.018 0.000 0.920 38 R CA -0.020 56.095 56.100 0.025 0.000 1.046 38 R CB 0.418 30.737 30.300 0.032 0.000 0.984 38 R HN 0.394 nan 8.270 nan 0.000 0.493 39 K N 1.238 121.643 120.400 0.008 0.000 2.032 39 K HA -0.171 4.149 4.320 -0.001 0.000 0.209 39 K C 1.606 178.200 176.600 -0.010 0.000 1.048 39 K CA 1.492 57.780 56.287 0.002 0.000 0.927 39 K CB 0.032 32.530 32.500 -0.002 0.000 0.712 39 K HN 0.232 nan 8.250 nan 0.000 0.441 40 E N -0.182 119.998 120.200 -0.033 0.000 2.358 40 E HA -0.081 4.269 4.350 -0.001 0.000 0.195 40 E C 1.720 178.261 176.600 -0.099 0.000 1.010 40 E CA 0.549 56.898 56.400 -0.086 0.000 0.856 40 E CB 0.173 29.802 29.700 -0.120 0.000 0.795 40 E HN 0.326 nan 8.360 nan 0.000 0.504 41 A N 1.072 123.885 122.820 -0.012 0.000 1.911 41 A HA -0.025 4.294 4.320 -0.001 0.000 0.212 41 A C 1.955 179.628 177.584 0.148 0.000 1.189 41 A CA 0.349 52.435 52.037 0.082 0.000 0.639 41 A CB -0.046 18.998 19.000 0.073 0.000 0.839 41 A HN 0.023 nan 8.150 nan 0.000 0.449 42 R N 0.012 120.562 120.500 0.082 0.000 2.152 42 R HA -0.128 4.212 4.340 -0.001 0.000 0.232 42 R C 1.713 178.066 176.300 0.088 0.000 1.117 42 R CA 1.396 57.539 56.100 0.072 0.000 0.981 42 R CB -0.379 29.947 30.300 0.043 0.000 0.870 42 R HN 0.634 nan 8.270 nan 0.000 0.451 43 D N 0.770 121.228 120.400 0.095 0.000 2.081 43 D HA -0.215 4.425 4.640 -0.001 0.000 0.194 43 D C 1.575 177.974 176.300 0.166 0.000 0.986 43 D CA 1.280 55.335 54.000 0.092 0.000 0.837 43 D CB -0.151 40.676 40.800 0.046 0.000 0.985 43 D HN 0.476 nan 8.370 nan 0.000 0.448 44 Y N -0.714 119.575 120.300 -0.019 0.000 2.490 44 Y HA 0.283 4.833 4.550 -0.001 0.000 0.281 44 Y C 1.600 177.479 175.900 -0.034 0.000 1.174 44 Y CA -0.463 57.622 58.100 -0.026 0.000 1.295 44 Y CB 0.012 38.456 38.460 -0.026 0.000 1.062 44 Y HN 0.039 nan 8.280 nan 0.000 0.522 45 L N 0.729 122.005 121.223 0.088 0.000 2.145 45 L HA 0.019 4.358 4.340 -0.001 0.000 0.201 45 L C 2.572 179.413 176.870 -0.049 0.000 1.075 45 L CA 0.843 55.638 54.840 -0.076 0.000 0.773 45 L CB -0.145 41.912 42.059 -0.003 0.000 0.936 45 L HN 0.129 nan 8.230 nan 0.000 0.451 46 K N -0.238 120.165 120.400 0.004 0.000 2.209 46 K HA -0.220 4.099 4.320 -0.001 0.000 0.204 46 K C 2.236 178.829 176.600 -0.011 0.000 1.048 46 K CA 1.108 57.394 56.287 -0.002 0.000 0.940 46 K CB 0.041 32.550 32.500 0.015 0.000 0.729 46 K HN 0.132 nan 8.250 nan 0.000 0.451 47 R N -0.755 119.743 120.500 -0.003 0.000 2.148 47 R HA -0.082 4.258 4.340 -0.001 0.000 0.223 47 R C 0.938 177.206 176.300 -0.053 0.000 1.088 47 R CA 1.224 57.317 56.100 -0.011 0.000 0.985 47 R CB 0.028 30.343 30.300 0.025 0.000 0.880 47 R HN 0.458 nan 8.270 nan 0.000 0.451 48 G N 0.905 109.646 108.800 -0.098 0.000 2.157 48 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.248 48 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.248 48 G C -0.309 174.474 174.900 -0.194 0.000 0.979 48 G CA 0.317 45.335 45.100 -0.136 0.000 0.650 48 G HN 0.489 nan 8.290 nan 0.000 0.529 49 D N 1.011 121.269 120.400 -0.237 0.000 2.455 49 D HA 0.446 5.085 4.640 -0.001 0.000 0.234 49 D C 1.461 177.414 176.300 -0.577 0.000 1.224 49 D CA 0.399 54.232 54.000 -0.278 0.000 0.999 49 D CB -0.147 40.591 40.800 -0.103 0.000 1.072 49 D HN 0.340 nan 8.370 nan 0.000 0.514 50 G N 3.487 112.043 108.800 -0.406 0.000 3.424 50 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.263 50 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.263 50 G C 1.327 176.047 174.900 -0.300 0.000 1.310 50 G CA -0.332 44.513 45.100 -0.425 0.000 1.089 50 G HN 0.266 nan 8.290 nan 0.000 0.534 51 K N 0.572 120.846 120.400 -0.210 0.000 1.973 51 K HA -0.023 4.296 4.320 -0.001 0.000 0.210 51 K C 1.256 177.883 176.600 0.046 0.000 1.045 51 K CA 0.953 57.214 56.287 -0.044 0.000 0.937 51 K CB -0.481 32.044 32.500 0.042 0.000 0.721 51 K HN 0.328 nan 8.250 nan 0.000 0.438 52 T N -1.203 113.492 114.554 0.235 0.000 2.754 52 T HA 0.261 4.611 4.350 -0.001 0.000 0.286 52 T C 1.032 175.840 174.700 0.181 0.000 0.997 52 T CA -0.134 62.108 62.100 0.237 0.000 0.982 52 T CB 1.185 70.195 68.868 0.237 0.000 1.027 52 T HN 0.326 nan 8.240 nan 0.000 0.529 53 G N -0.137 108.748 108.800 0.141 0.000 3.502 53 G HA2 0.390 4.349 3.960 -0.001 0.000 0.267 53 G HA3 0.390 4.349 3.960 -0.001 0.000 0.267 53 G C 0.260 175.221 174.900 0.103 0.000 1.090 53 G CA -0.391 44.775 45.100 0.109 0.000 0.795 53 G HN 0.530 nan 8.290 nan 0.000 0.535 54 L N 1.530 122.829 121.223 0.128 0.000 2.506 54 L HA 0.089 4.428 4.340 -0.001 0.000 0.281 54 L C 0.867 177.795 176.870 0.096 0.000 1.228 54 L CA -0.107 54.794 54.840 0.102 0.000 0.850 54 L CB 0.565 42.676 42.059 0.087 0.000 1.110 54 L HN 0.037 nan 8.230 nan 0.000 0.496 55 S N 0.735 116.484 115.700 0.082 0.000 2.563 55 S HA 0.015 4.484 4.470 -0.001 0.000 0.284 55 S C 1.111 175.747 174.600 0.060 0.000 1.331 55 S CA -0.431 57.818 58.200 0.081 0.000 1.047 55 S CB 1.223 64.472 63.200 0.081 0.000 0.859 55 S HN 0.551 nan 8.310 nan 0.000 0.514 56 V N -0.241 119.700 119.914 0.046 0.000 3.306 56 V HA 0.234 4.353 4.120 -0.001 0.000 0.264 56 V C 0.611 176.741 176.094 0.060 0.000 1.149 56 V CA 0.762 63.075 62.300 0.022 0.000 1.143 56 V CB -1.316 30.503 31.823 -0.007 0.000 0.767 56 V HN 0.870 nan 8.190 nan 0.000 0.476 57 S N -0.749 115.002 115.700 0.086 0.000 2.683 57 S HA 0.443 4.912 4.470 -0.001 0.000 0.269 57 S C 0.142 174.788 174.600 0.077 0.000 1.165 57 S CA -0.647 57.600 58.200 0.078 0.000 0.840 57 S CB 1.192 64.443 63.200 0.085 0.000 1.169 57 S HN 0.143 nan 8.310 nan 0.000 0.490 58 R N 0.009 120.549 120.500 0.066 0.000 2.276 58 R HA 0.147 4.487 4.340 -0.001 0.000 0.203 58 R C 2.067 178.405 176.300 0.062 0.000 1.017 58 R CA 0.883 57.011 56.100 0.046 0.000 1.010 58 R CB -0.659 29.673 30.300 0.053 0.000 0.900 58 R HN 0.786 nan 8.270 nan 0.000 0.469 59 G N 0.565 109.453 108.800 0.146 0.000 2.443 59 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.219 59 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.219 59 G C 1.239 176.337 174.900 0.330 0.000 1.131 59 G CA 0.872 46.163 45.100 0.319 0.000 0.775 59 G HN 0.195 nan 8.290 nan 0.000 0.547 60 T N 2.116 116.777 114.554 0.179 0.000 2.569 60 T HA -0.103 4.247 4.350 -0.001 0.000 0.263 60 T C 2.823 177.380 174.700 -0.238 0.000 1.074 60 T CA 1.824 63.953 62.100 0.047 0.000 1.176 60 T CB -0.735 68.202 68.868 0.115 0.000 0.863 60 T HN 0.346 nan 8.240 nan 0.000 0.410 61 A N 1.439 124.102 122.820 -0.261 0.000 1.986 61 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 61 A C 2.247 179.513 177.584 -0.529 0.000 1.171 61 A CA 2.216 53.981 52.037 -0.455 0.000 0.640 61 A CB -0.709 17.904 19.000 -0.644 0.000 0.811 61 A HN 0.513 nan 8.150 nan 0.000 0.451 62 K N -0.801 119.349 120.400 -0.417 0.000 1.991 62 K HA -0.090 4.230 4.320 -0.001 0.000 0.212 62 K C 1.814 178.260 176.600 -0.256 0.000 1.049 62 K CA 1.638 57.791 56.287 -0.224 0.000 0.932 62 K CB -0.242 32.260 32.500 0.003 0.000 0.717 62 K HN 0.447 nan 8.250 nan 0.000 0.441 63 L N 0.131 121.049 121.223 -0.509 0.000 2.554 63 L HA 0.086 4.425 4.340 -0.001 0.000 0.226 63 L C 1.766 178.156 176.870 -0.799 0.000 1.137 63 L CA 1.049 55.385 54.840 -0.841 0.000 0.863 63 L CB -0.533 40.507 42.059 -1.700 0.000 0.985 63 L HN 0.218 nan 8.230 nan 0.000 0.451 64 A N -0.268 122.032 122.820 -0.868 0.000 1.872 64 A HA -0.253 4.066 4.320 -0.001 0.000 0.214 64 A C 1.969 179.394 177.584 -0.265 0.000 1.187 64 A CA 1.327 52.830 52.037 -0.889 0.000 0.614 64 A CB -1.067 17.526 19.000 -0.678 0.000 0.826 64 A HN 0.671 nan 8.150 nan 0.000 0.442 65 W N 0.816 121.951 121.300 -0.274 0.000 2.342 65 W HA -0.212 4.448 4.660 -0.001 0.000 0.297 65 W C 2.079 178.584 176.519 -0.023 0.000 1.213 65 W CA 2.352 59.660 57.345 -0.061 0.000 1.251 65 W CB -0.123 29.390 29.460 0.089 0.000 1.136 65 W HN 0.300 nan 8.180 nan 0.000 0.526 66 M N -0.209 119.482 119.600 0.151 0.000 2.254 66 M HA -0.080 4.399 4.480 -0.001 0.000 0.265 66 M C 1.881 178.135 176.300 -0.077 0.000 1.066 66 M CA 1.919 57.286 55.300 0.111 0.000 1.123 66 M CB -0.861 31.793 32.600 0.089 0.000 1.388 66 M HN 0.066 nan 8.290 nan 0.000 0.425 67 E N 1.989 122.108 120.200 -0.134 0.000 2.072 67 E HA -0.196 4.153 4.350 -0.001 0.000 0.190 67 E C 1.773 178.297 176.600 -0.128 0.000 0.982 67 E CA 1.700 58.043 56.400 -0.095 0.000 0.803 67 E CB -0.160 29.558 29.700 0.030 0.000 0.755 67 E HN 0.640 nan 8.360 nan 0.000 0.453 68 E N -0.081 120.025 120.200 -0.157 0.000 2.274 68 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 68 E C 2.041 178.464 176.600 -0.295 0.000 0.996 68 E CA 0.662 56.959 56.400 -0.172 0.000 0.840 68 E CB -0.172 29.456 29.700 -0.119 0.000 0.772 68 E HN 0.088 nan 8.360 nan 0.000 0.491 69 R N 0.167 120.389 120.500 -0.464 0.000 2.310 69 R HA 0.087 4.426 4.340 -0.001 0.000 0.202 69 R C 0.864 176.760 176.300 -0.674 0.000 0.933 69 R CA 0.731 56.453 56.100 -0.629 0.000 1.054 69 R CB 0.100 29.843 30.300 -0.928 0.000 0.985 69 R HN 0.362 nan 8.270 nan 0.000 0.489 70 G N -0.096 108.434 108.800 -0.451 0.000 2.160 70 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.251 70 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.251 70 G C 0.305 174.988 174.900 -0.362 0.000 1.008 70 G CA 0.515 45.402 45.100 -0.354 0.000 0.724 70 G HN 0.492 nan 8.290 nan 0.000 0.514 71 Y N -0.597 119.603 120.300 -0.167 0.000 2.439 71 Y HA 0.271 4.820 4.550 -0.001 0.000 0.292 71 Y C 1.693 177.502 175.900 -0.151 0.000 1.130 71 Y CA 1.058 59.081 58.100 -0.128 0.000 1.254 71 Y CB 0.357 38.769 38.460 -0.080 0.000 1.000 71 Y HN 0.524 nan 8.280 nan 0.000 0.554 72 V N -2.638 117.252 119.914 -0.040 0.000 3.114 72 V HA 0.499 4.618 4.120 -0.001 0.000 0.308 72 V C -1.049 174.986 176.094 -0.099 0.000 1.168 72 V CA -1.536 60.706 62.300 -0.097 0.000 1.015 72 V CB 2.357 34.121 31.823 -0.099 0.000 1.050 72 V HN -0.111 nan 8.190 nan 0.000 0.433 73 E N 2.045 122.184 120.200 -0.102 0.000 2.210 73 E HA 0.686 5.035 4.350 -0.001 0.000 0.266 73 E C -1.548 175.014 176.600 -0.064 0.000 0.883 73 E CA -0.708 55.640 56.400 -0.088 0.000 0.761 73 E CB 2.573 32.206 29.700 -0.112 0.000 1.156 73 E HN 0.652 nan 8.360 nan 0.000 0.412 74 L N 2.773 123.974 121.223 -0.036 0.000 2.294 74 L HA 0.513 4.852 4.340 -0.001 0.000 0.283 74 L C -0.458 176.411 176.870 -0.001 0.000 1.015 74 L CA -0.429 54.402 54.840 -0.014 0.000 0.831 74 L CB 1.214 43.275 42.059 0.004 0.000 1.217 74 L HN 0.453 nan 8.230 nan 0.000 0.420 75 T N 0.927 115.475 114.554 -0.010 0.000 2.916 75 T HA 0.683 5.033 4.350 -0.001 0.000 0.305 75 T C 0.505 175.206 174.700 0.002 0.000 1.119 75 T CA 0.168 62.268 62.100 0.000 0.000 1.008 75 T CB 2.105 70.944 68.868 -0.049 0.000 1.129 75 T HN 0.925 nan 8.240 nan 0.000 0.480 76 G N 2.646 111.452 108.800 0.010 0.000 2.622 76 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.307 76 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.307 76 G C -0.294 174.603 174.900 -0.004 0.000 1.226 76 G CA -0.085 45.017 45.100 0.002 0.000 0.997 76 G HN 0.863 nan 8.290 nan 0.000 0.551 77 R N -0.147 120.356 120.500 0.005 0.000 2.265 77 R HA 0.490 4.830 4.340 -0.001 0.000 0.314 77 R C -0.528 175.781 176.300 0.015 0.000 1.053 77 R CA -0.372 55.733 56.100 0.009 0.000 0.931 77 R CB 1.446 31.764 30.300 0.030 0.000 1.024 77 R HN 0.337 nan 8.270 nan 0.000 0.457 78 V N 4.224 124.136 119.914 -0.002 0.000 2.448 78 V HA 0.282 4.401 4.120 -0.001 0.000 0.295 78 V C -0.150 175.943 176.094 -0.003 0.000 1.025 78 V CA -0.800 61.502 62.300 0.003 0.000 0.859 78 V CB 2.058 33.878 31.823 -0.004 0.000 0.988 78 V HN 0.429 nan 8.190 nan 0.000 0.431 79 V N 3.494 123.409 119.914 0.003 0.000 2.384 79 V HA 0.382 4.501 4.120 -0.001 0.000 0.287 79 V C -0.448 175.626 176.094 -0.033 0.000 1.020 79 V CA -0.362 61.931 62.300 -0.011 0.000 0.850 79 V CB 1.835 33.614 31.823 -0.074 0.000 0.987 79 V HN 0.915 nan 8.190 nan 0.000 0.436 80 D N 5.194 125.596 120.400 0.003 0.000 2.485 80 D HA 0.243 4.883 4.640 -0.001 0.000 0.221 80 D C -0.445 175.876 176.300 0.035 0.000 1.112 80 D CA -0.446 53.577 54.000 0.038 0.000 0.911 80 D CB 0.825 41.663 40.800 0.064 0.000 1.019 80 D HN 0.154 nan 8.370 nan 0.000 0.516 81 L N 3.164 124.347 121.223 -0.066 0.000 2.454 81 L HA 0.381 4.720 4.340 -0.001 0.000 0.284 81 L C 1.248 178.065 176.870 -0.089 0.000 1.139 81 L CA 0.151 54.919 54.840 -0.121 0.000 0.911 81 L CB 0.007 41.865 42.059 -0.335 0.000 1.262 81 L HN 0.667 nan 8.230 nan 0.000 0.453 82 G N 2.429 111.215 108.800 -0.023 0.000 2.871 82 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.262 82 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.262 82 G C 0.714 175.581 174.900 -0.054 0.000 1.126 82 G CA -0.105 44.971 45.100 -0.038 0.000 1.130 82 G HN 0.895 nan 8.290 nan 0.000 0.549 83 C N 0.034 119.343 119.300 0.014 0.000 2.533 83 C HA 0.610 5.070 4.460 -0.001 0.000 0.272 83 C C 2.630 177.642 174.990 0.037 0.000 1.371 83 C CA 0.915 59.953 59.018 0.035 0.000 1.758 83 C CB -0.934 26.892 27.740 0.145 0.000 1.972 83 C HN 2.524 nan 8.230 nan 0.000 0.522 84 G N 1.977 110.796 108.800 0.030 0.000 2.651 84 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.315 84 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.315 84 G C 1.014 175.921 174.900 0.013 0.000 1.258 84 G CA 0.891 46.004 45.100 0.021 0.000 1.002 84 G HN 0.611 nan 8.290 nan 0.000 0.551 85 R N 1.882 122.399 120.500 0.028 0.000 2.237 85 R HA 0.231 4.570 4.340 -0.001 0.000 0.219 85 R C 2.057 178.466 176.300 0.182 0.000 1.080 85 R CA 1.312 57.436 56.100 0.040 0.000 0.995 85 R CB -0.292 30.038 30.300 0.050 0.000 0.875 85 R HN 2.059 nan 8.270 nan 0.000 0.462 86 G N -0.367 108.580 108.800 0.246 0.000 2.131 86 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.201 86 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.201 86 G C 0.824 176.028 174.900 0.506 0.000 1.000 86 G CA 0.038 45.383 45.100 0.408 0.000 0.680 86 G HN 0.442 nan 8.290 nan 0.000 0.514 87 G N -0.226 108.823 108.800 0.415 0.000 2.505 87 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.220 87 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.220 87 G C 1.479 176.701 174.900 0.537 0.000 1.145 87 G CA 1.786 47.148 45.100 0.436 0.000 0.761 87 G HN 0.487 nan 8.290 nan 0.000 0.571 88 W N 1.232 122.639 121.300 0.178 0.000 2.378 88 W HA 0.078 4.738 4.660 0.000 0.000 0.313 88 W C 3.083 179.699 176.519 0.162 0.000 1.197 88 W CA 1.064 58.502 57.345 0.154 0.000 1.304 88 W CB -1.026 28.492 29.460 0.097 0.000 1.148 88 W HN 0.169 nan 8.180 nan 0.000 0.494 89 S N -0.712 115.180 115.700 0.320 0.000 2.370 89 S HA -0.239 4.230 4.470 -0.001 0.000 0.226 89 S C 1.652 176.261 174.600 0.015 0.000 1.033 89 S CA 1.600 59.833 58.200 0.055 0.000 1.011 89 S CB -0.951 62.153 63.200 -0.160 0.000 0.852 89 S HN 0.270 nan 8.310 nan 0.000 0.457 90 Y N -0.388 120.044 120.300 0.219 0.000 2.224 90 Y HA -0.162 4.387 4.550 -0.001 0.000 0.289 90 Y C 2.342 178.346 175.900 0.173 0.000 1.146 90 Y CA 1.433 59.651 58.100 0.196 0.000 1.182 90 Y CB -0.390 38.210 38.460 0.233 0.000 0.983 90 Y HN 0.302 nan 8.280 nan 0.000 0.524 91 Y N 0.122 120.566 120.300 0.239 0.000 2.200 91 Y HA -0.215 4.334 4.550 -0.001 0.000 0.290 91 Y C 2.413 178.354 175.900 0.069 0.000 1.137 91 Y CA 1.051 59.228 58.100 0.128 0.000 1.163 91 Y CB -0.620 37.871 38.460 0.051 0.000 0.988 91 Y HN 0.045 nan 8.280 nan 0.000 0.518 92 A N 0.634 123.509 122.820 0.093 0.000 1.908 92 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 92 A C 2.421 179.944 177.584 -0.101 0.000 1.181 92 A CA 2.050 54.075 52.037 -0.020 0.000 0.627 92 A CB -1.547 17.474 19.000 0.035 0.000 0.818 92 A HN 0.617 nan 8.150 nan 0.000 0.445 93 A N 0.356 123.131 122.820 -0.074 0.000 1.908 93 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 93 A C 2.395 179.910 177.584 -0.116 0.000 1.181 93 A CA 2.308 54.283 52.037 -0.103 0.000 0.627 93 A CB -1.011 17.950 19.000 -0.064 0.000 0.818 93 A HN 1.127 nan 8.150 nan 0.000 0.445 94 S N -0.760 114.900 115.700 -0.067 0.000 2.603 94 S HA 0.056 4.526 4.470 -0.001 0.000 0.229 94 S C 0.677 175.261 174.600 -0.027 0.000 0.972 94 S CA -0.134 58.103 58.200 0.062 0.000 0.935 94 S CB -0.150 63.095 63.200 0.076 0.000 0.769 94 S HN 0.363 nan 8.310 nan 0.000 0.536 95 R N 2.281 122.687 120.500 -0.157 0.000 2.297 95 R HA 0.360 4.700 4.340 -0.001 0.000 0.308 95 R C -1.845 174.400 176.300 -0.092 0.000 1.029 95 R CA -2.727 53.284 56.100 -0.148 0.000 0.929 95 R CB 0.148 30.338 30.300 -0.183 0.000 1.046 95 R HN 0.144 nan 8.270 nan 0.000 0.461 96 P HA -0.122 nan 4.420 nan 0.000 0.218 96 P C 0.498 177.656 177.300 -0.237 0.000 1.149 96 P CA 1.295 64.283 63.100 -0.188 0.000 0.817 96 P CB 0.238 31.768 31.700 -0.285 0.000 0.785 97 H N -0.983 118.057 119.070 -0.051 0.000 2.548 97 H HA 0.140 4.696 4.556 -0.001 0.000 0.265 97 H C 0.517 175.812 175.328 -0.056 0.000 0.969 97 H CA 0.126 56.145 56.048 -0.049 0.000 1.155 97 H CB 0.108 29.843 29.762 -0.045 0.000 1.394 97 H HN 0.006 nan 8.280 nan 0.000 0.570 98 V N 2.295 122.220 119.914 0.019 0.000 2.498 98 V HA 0.004 4.124 4.120 -0.001 0.000 0.279 98 V C 1.236 177.298 176.094 -0.054 0.000 1.048 98 V CA 0.098 62.385 62.300 -0.021 0.000 0.967 98 V CB 1.741 33.534 31.823 -0.051 0.000 0.988 98 V HN 0.247 nan 8.190 nan 0.000 0.473 99 M N 1.895 121.467 119.600 -0.047 0.000 2.556 99 M HA 0.263 4.743 4.480 -0.001 0.000 0.259 99 M C 0.185 176.436 176.300 -0.083 0.000 1.175 99 M CA 0.815 56.079 55.300 -0.060 0.000 1.202 99 M CB 0.357 32.934 32.600 -0.038 0.000 1.298 99 M HN 0.739 nan 8.290 nan 0.000 0.492 100 D N -0.334 120.022 120.400 -0.074 0.000 2.857 100 D HA 0.456 5.095 4.640 -0.001 0.000 0.227 100 D C -1.704 174.540 176.300 -0.094 0.000 1.192 100 D CA -0.361 53.586 54.000 -0.090 0.000 0.857 100 D CB 2.519 43.280 40.800 -0.064 0.000 1.645 100 D HN -0.151 nan 8.370 nan 0.000 0.482 101 V N 3.892 123.721 119.914 -0.142 0.000 2.443 101 V HA 0.517 4.637 4.120 -0.001 0.000 0.293 101 V C -0.131 175.822 176.094 -0.234 0.000 1.021 101 V CA -0.760 61.439 62.300 -0.169 0.000 0.848 101 V CB 1.565 33.261 31.823 -0.211 0.000 0.998 101 V HN 0.448 nan 8.190 nan 0.000 0.424 102 R N 3.193 123.578 120.500 -0.192 0.000 2.255 102 R HA 0.804 5.144 4.340 -0.001 0.000 0.326 102 R C -0.261 175.779 176.300 -0.433 0.000 0.986 102 R CA -0.271 55.639 56.100 -0.316 0.000 0.847 102 R CB 1.881 32.116 30.300 -0.108 0.000 1.111 102 R HN 0.797 nan 8.270 nan 0.000 0.452 103 A N 3.596 126.041 122.820 -0.624 0.000 2.342 103 A HA 0.671 4.991 4.320 -0.001 0.000 0.323 103 A C -1.415 175.874 177.584 -0.492 0.000 1.125 103 A CA -0.586 51.205 52.037 -0.411 0.000 0.785 103 A CB 0.767 19.587 19.000 -0.301 0.000 1.221 103 A HN 0.689 nan 8.150 nan 0.000 0.463 104 Y N 0.590 120.914 120.300 0.040 0.000 2.477 104 Y HA 0.698 5.247 4.550 -0.001 0.000 0.347 104 Y C 0.556 176.473 175.900 0.028 0.000 0.981 104 Y CA -0.284 57.840 58.100 0.039 0.000 1.033 104 Y CB 2.992 41.453 38.460 0.001 0.000 1.245 104 Y HN 0.812 nan 8.280 nan 0.000 0.455 105 T N -0.191 114.468 114.554 0.176 0.000 2.648 105 T HA 0.375 4.725 4.350 -0.001 0.000 0.304 105 T C 0.273 175.004 174.700 0.052 0.000 1.312 105 T CA -0.926 61.227 62.100 0.088 0.000 1.023 105 T CB 1.048 69.956 68.868 0.066 0.000 1.612 105 T HN 0.449 nan 8.240 nan 0.000 0.487 106 L N 0.592 121.815 121.223 -0.001 0.000 2.115 106 L HA 0.472 4.812 4.340 -0.001 0.000 0.200 106 L C 1.851 178.715 176.870 -0.010 0.000 1.094 106 L CA 0.751 55.561 54.840 -0.049 0.000 0.769 106 L CB -0.742 41.189 42.059 -0.213 0.000 0.931 106 L HN 1.144 nan 8.230 nan 0.000 0.455 107 G N 0.048 108.862 108.800 0.024 0.000 2.350 107 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.298 107 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.298 107 G C 0.172 175.094 174.900 0.036 0.000 1.037 107 G CA 0.401 45.527 45.100 0.044 0.000 1.074 107 G HN 0.135 nan 8.290 nan 0.000 0.511 108 V N -0.432 119.514 119.914 0.054 0.000 3.671 108 V HA 0.626 4.746 4.120 -0.001 0.000 0.202 108 V C 1.900 178.035 176.094 0.068 0.000 1.188 108 V CA 1.365 63.682 62.300 0.029 0.000 1.325 108 V CB 0.399 32.203 31.823 -0.031 0.000 1.470 108 V HN 0.978 nan 8.190 nan 0.000 0.520 109 G N -0.767 108.108 108.800 0.126 0.000 4.829 109 G HA2 0.499 4.458 3.960 -0.001 0.000 0.320 109 G HA3 0.499 4.458 3.960 -0.001 0.000 0.320 109 G C 0.759 175.753 174.900 0.156 0.000 1.445 109 G CA 0.453 45.626 45.100 0.122 0.000 1.151 109 G HN 1.190 nan 8.290 nan 0.000 0.572 110 G N 0.370 109.232 108.800 0.104 0.000 2.159 110 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.227 110 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.227 110 G C 0.180 175.064 174.900 -0.027 0.000 0.986 110 G CA -0.325 44.792 45.100 0.028 0.000 0.651 110 G HN 0.684 nan 8.290 nan 0.000 0.523 111 H N 1.363 120.433 119.070 0.000 0.000 2.467 111 H HA 0.268 4.823 4.556 -0.001 0.000 0.331 111 H C 0.254 175.577 175.328 -0.009 0.000 1.120 111 H CA -0.481 55.566 56.048 -0.001 0.000 1.270 111 H CB 0.904 30.668 29.762 0.003 0.000 1.466 111 H HN 0.389 nan 8.280 nan 0.000 0.504 112 E N 2.420 122.664 120.200 0.073 0.000 2.465 112 E HA 0.026 4.376 4.350 -0.001 0.000 0.260 112 E C -0.220 176.391 176.600 0.018 0.000 0.980 112 E CA 0.053 56.470 56.400 0.027 0.000 0.927 112 E CB 0.903 30.611 29.700 0.012 0.000 0.934 112 E HN 0.182 nan 8.360 nan 0.000 0.459 113 V N 5.225 125.129 119.914 -0.017 0.000 2.427 113 V HA 0.179 4.298 4.120 -0.001 0.000 0.286 113 V C -2.100 173.919 176.094 -0.124 0.000 1.034 113 V CA -2.206 60.059 62.300 -0.058 0.000 0.893 113 V CB 1.345 33.138 31.823 -0.050 0.000 0.982 113 V HN 0.515 nan 8.190 nan 0.000 0.452 114 P HA 0.040 nan 4.420 nan 0.000 0.258 114 P C -0.482 176.627 177.300 -0.318 0.000 1.172 114 P CA 0.089 62.909 63.100 -0.466 0.000 0.762 114 P CB 0.194 31.218 31.700 -1.126 0.000 0.764 115 R N 4.069 124.476 120.500 -0.155 0.000 2.248 115 R HA 0.284 4.623 4.340 -0.001 0.000 0.328 115 R C 0.211 176.484 176.300 -0.046 0.000 1.067 115 R CA -0.558 55.482 56.100 -0.098 0.000 0.924 115 R CB -0.383 29.870 30.300 -0.079 0.000 1.013 115 R HN 0.485 nan 8.270 nan 0.000 0.454 116 I N 2.135 122.661 120.570 -0.073 0.000 2.416 116 I HA 0.140 4.310 4.170 -0.001 0.000 0.288 116 I C 0.538 176.595 176.117 -0.100 0.000 1.051 116 I CA 0.798 62.101 61.300 0.006 0.000 1.375 116 I CB 1.054 39.041 38.000 -0.022 0.000 1.407 116 I HN 0.417 nan 8.210 nan 0.000 0.516 117 T N 4.354 118.849 114.554 -0.098 0.000 2.840 117 T HA 0.222 4.572 4.350 -0.001 0.000 0.317 117 T C -0.250 174.230 174.700 -0.367 0.000 1.401 117 T CA -0.694 61.235 62.100 -0.285 0.000 1.028 117 T CB 1.586 70.202 68.868 -0.421 0.000 1.317 117 T HN 0.501 nan 8.240 nan 0.000 0.495 118 E N 1.090 121.019 120.200 -0.451 0.000 2.336 118 E HA 0.216 4.566 4.350 -0.001 0.000 0.214 118 E C 0.130 176.710 176.600 -0.033 0.000 1.144 118 E CA -0.199 55.803 56.400 -0.662 0.000 1.294 118 E CB 0.504 29.873 29.700 -0.552 0.000 1.263 118 E HN 0.367 nan 8.360 nan 0.000 0.439 119 S N 0.671 116.410 115.700 0.065 0.000 2.572 119 S HA -0.063 4.406 4.470 -0.001 0.000 0.279 119 S C -0.142 174.754 174.600 0.493 0.000 1.341 119 S CA -0.492 57.843 58.200 0.225 0.000 1.043 119 S CB 0.250 63.480 63.200 0.051 0.000 0.887 119 S HN 0.374 nan 8.310 nan 0.000 0.516 120 Y N 4.005 124.462 120.300 0.261 0.000 2.815 120 Y HA 0.299 4.848 4.550 -0.001 0.000 0.346 120 Y C 1.351 177.347 175.900 0.159 0.000 1.267 120 Y CA 1.374 59.593 58.100 0.200 0.000 1.604 120 Y CB -0.536 37.983 38.460 0.097 0.000 1.218 120 Y HN 0.946 nan 8.280 nan 0.000 0.527 121 G N 5.289 113.919 108.800 -0.283 0.000 2.211 121 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.201 121 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.201 121 G C 1.007 175.789 174.900 -0.198 0.000 0.997 121 G CA 0.085 44.969 45.100 -0.360 0.000 0.652 121 G HN 0.893 nan 8.290 nan 0.000 0.500 122 W N 2.482 123.781 121.300 -0.001 0.000 2.308 122 W HA -0.286 4.374 4.660 -0.001 0.000 0.301 122 W C 1.659 178.152 176.519 -0.044 0.000 1.220 122 W CA 1.620 58.999 57.345 0.057 0.000 1.240 122 W CB -1.401 28.187 29.460 0.213 0.000 1.142 122 W HN 0.642 nan 8.180 nan 0.000 0.521 123 N N 1.435 119.718 118.700 -0.695 0.000 2.223 123 N HA -0.177 4.562 4.740 -0.001 0.000 0.185 123 N C 1.773 177.094 175.510 -0.314 0.000 1.016 123 N CA 1.885 54.575 53.050 -0.601 0.000 0.863 123 N CB -0.893 37.077 38.487 -0.862 0.000 0.983 123 N HN 0.176 nan 8.380 nan 0.000 0.429 124 I N 0.833 121.221 120.570 -0.304 0.000 2.928 124 I HA -0.027 4.142 4.170 -0.001 0.000 0.266 124 I C 0.003 175.983 176.117 -0.228 0.000 1.234 124 I CA 0.169 61.327 61.300 -0.236 0.000 1.483 124 I CB 0.253 38.114 38.000 -0.233 0.000 1.097 124 I HN 0.029 nan 8.210 nan 0.000 0.455 125 V N 1.682 121.442 119.914 -0.256 0.000 2.432 125 V HA 0.138 4.257 4.120 -0.001 0.000 0.271 125 V C 0.044 175.896 176.094 -0.404 0.000 1.046 125 V CA -0.468 61.587 62.300 -0.410 0.000 0.945 125 V CB 1.072 32.542 31.823 -0.589 0.000 0.992 125 V HN 0.089 nan 8.190 nan 0.000 0.471 126 K N 5.227 125.368 120.400 -0.432 0.000 2.404 126 K HA 0.500 4.820 4.320 -0.001 0.000 0.257 126 K C -0.926 175.418 176.600 -0.426 0.000 1.026 126 K CA -0.234 55.858 56.287 -0.324 0.000 0.951 126 K CB 0.365 32.746 32.500 -0.198 0.000 1.203 126 K HN 0.414 nan 8.250 nan 0.000 0.446 127 F N 2.460 122.321 119.950 -0.148 0.000 2.382 127 F HA 0.403 4.930 4.527 -0.000 0.000 0.331 127 F C 0.612 176.331 175.800 -0.134 0.000 1.121 127 F CA -0.121 57.783 58.000 -0.160 0.000 1.183 127 F CB 1.097 40.046 39.000 -0.085 0.000 1.207 127 F HN 0.155 nan 8.300 nan 0.000 0.555 128 K N 1.395 121.846 120.400 0.084 0.000 2.565 128 K HA 0.366 4.686 4.320 -0.001 0.000 0.251 128 K C -1.154 175.520 176.600 0.123 0.000 0.956 128 K CA -0.554 55.789 56.287 0.093 0.000 0.809 128 K CB 2.220 34.779 32.500 0.099 0.000 1.267 128 K HN 0.579 nan 8.250 nan 0.000 0.438 129 S N 0.888 116.643 115.700 0.092 0.000 2.719 129 S HA 0.382 4.851 4.470 -0.001 0.000 0.285 129 S C 0.178 174.819 174.600 0.069 0.000 1.137 129 S CA -0.865 57.376 58.200 0.069 0.000 1.012 129 S CB 0.753 63.971 63.200 0.030 0.000 1.134 129 S HN 0.708 nan 8.310 nan 0.000 0.544 130 R N -1.213 119.311 120.500 0.040 0.000 3.741 130 R HA -0.146 4.194 4.340 -0.001 0.000 0.292 130 R C -0.958 175.368 176.300 0.042 0.000 1.176 130 R CA 0.172 56.288 56.100 0.027 0.000 0.794 130 R CB -2.457 27.858 30.300 0.025 0.000 1.213 130 R HN 0.292 nan 8.270 nan 0.000 0.494 131 V N 0.992 120.947 119.914 0.069 0.000 2.481 131 V HA 0.196 4.315 4.120 -0.001 0.000 0.286 131 V C 0.309 176.423 176.094 0.033 0.000 1.042 131 V CA -0.526 61.822 62.300 0.080 0.000 0.928 131 V CB 1.909 33.845 31.823 0.188 0.000 0.986 131 V HN 0.057 nan 8.190 nan 0.000 0.462 132 D N 2.906 123.314 120.400 0.013 0.000 2.303 132 D HA 0.414 5.054 4.640 -0.001 0.000 0.236 132 D C 0.818 177.103 176.300 -0.026 0.000 1.068 132 D CA -0.357 53.645 54.000 0.003 0.000 0.830 132 D CB 1.340 42.159 40.800 0.032 0.000 1.109 132 D HN 0.369 nan 8.370 nan 0.000 0.496 133 I N 2.788 123.297 120.570 -0.101 0.000 2.179 133 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 133 I C 1.882 177.937 176.117 -0.104 0.000 1.088 133 I CA 0.794 61.990 61.300 -0.174 0.000 1.357 133 I CB -0.279 37.522 38.000 -0.332 0.000 1.051 133 I HN 0.574 nan 8.210 nan 0.000 0.409 134 H N 0.300 119.395 119.070 0.041 0.000 2.457 134 H HA -0.089 4.466 4.556 -0.001 0.000 0.297 134 H C 1.391 176.745 175.328 0.043 0.000 1.092 134 H CA 1.813 57.892 56.048 0.051 0.000 1.309 134 H CB -0.437 29.342 29.762 0.029 0.000 1.382 134 H HN 0.424 nan 8.280 nan 0.000 0.535 135 T N -1.120 113.506 114.554 0.121 0.000 3.374 135 T HA 0.355 4.704 4.350 -0.001 0.000 0.267 135 T C -0.105 174.610 174.700 0.024 0.000 0.996 135 T CA -0.501 61.637 62.100 0.063 0.000 0.977 135 T CB -0.600 68.299 68.868 0.051 0.000 1.149 135 T HN -0.056 nan 8.240 nan 0.000 0.517 136 L N 2.301 123.539 121.223 0.025 0.000 2.294 136 L HA 0.600 4.940 4.340 -0.001 0.000 0.283 136 L C -2.705 174.145 176.870 -0.033 0.000 1.015 136 L CA -2.081 52.751 54.840 -0.013 0.000 0.831 136 L CB 0.971 42.993 42.059 -0.062 0.000 1.217 136 L HN -0.062 nan 8.230 nan 0.000 0.420 137 P HA -0.012 nan 4.420 nan 0.000 0.263 137 P C -0.758 176.355 177.300 -0.313 0.000 1.175 137 P CA -0.061 62.944 63.100 -0.158 0.000 0.761 137 P CB 0.271 31.907 31.700 -0.106 0.000 0.794 138 V N 3.383 122.974 119.914 -0.539 0.000 2.655 138 V HA 0.041 4.160 4.120 -0.001 0.000 0.300 138 V C 0.789 176.483 176.094 -0.668 0.000 1.044 138 V CA 0.444 62.105 62.300 -1.066 0.000 1.095 138 V CB -0.182 31.061 31.823 -0.966 0.000 0.952 138 V HN 0.538 nan 8.190 nan 0.000 0.485 139 E N 2.675 122.440 120.200 -0.725 0.000 2.336 139 E HA 0.532 4.882 4.350 -0.001 0.000 0.267 139 E C -0.644 175.934 176.600 -0.038 0.000 0.906 139 E CA -1.191 55.107 56.400 -0.171 0.000 0.781 139 E CB 1.961 31.724 29.700 0.105 0.000 1.261 139 E HN 0.760 nan 8.360 nan 0.000 0.436 140 R N 0.243 120.759 120.500 0.028 0.000 2.442 140 R HA 0.396 4.736 4.340 -0.001 0.000 0.291 140 R C -0.715 175.670 176.300 0.141 0.000 1.069 140 R CA -0.004 56.134 56.100 0.064 0.000 1.022 140 R CB 0.318 30.636 30.300 0.030 0.000 0.976 140 R HN 0.319 nan 8.270 nan 0.000 0.443 141 T N 1.133 115.781 114.554 0.156 0.000 2.900 141 T HA 0.184 4.533 4.350 -0.001 0.000 0.303 141 T C -0.311 174.445 174.700 0.094 0.000 1.142 141 T CA -0.875 61.316 62.100 0.151 0.000 1.007 141 T CB 2.071 71.073 68.868 0.223 0.000 1.156 141 T HN 0.559 nan 8.240 nan 0.000 0.490 142 D N 0.301 120.739 120.400 0.063 0.000 2.277 142 D HA 0.157 4.797 4.640 -0.001 0.000 0.209 142 D C 0.296 176.617 176.300 0.035 0.000 0.970 142 D CA 0.898 54.920 54.000 0.038 0.000 0.874 142 D CB 0.680 41.491 40.800 0.018 0.000 0.982 142 D HN 0.188 nan 8.370 nan 0.000 0.504 143 V N 2.180 122.118 119.914 0.041 0.000 2.569 143 V HA 0.309 4.429 4.120 -0.001 0.000 0.301 143 V C -0.276 175.842 176.094 0.040 0.000 1.044 143 V CA -0.673 61.649 62.300 0.037 0.000 0.874 143 V CB 2.395 34.229 31.823 0.018 0.000 1.002 143 V HN -0.072 nan 8.190 nan 0.000 0.424 144 I N 5.726 126.330 120.570 0.057 0.000 2.297 144 I HA 0.459 4.629 4.170 -0.001 0.000 0.291 144 I C -0.133 176.025 176.117 0.068 0.000 1.033 144 I CA -0.035 61.263 61.300 -0.003 0.000 1.253 144 I CB 0.824 38.813 38.000 -0.019 0.000 1.396 144 I HN 0.444 nan 8.210 nan 0.000 0.476 145 M N 6.446 126.087 119.600 0.069 0.000 2.294 145 M HA 0.474 4.954 4.480 -0.001 0.000 0.335 145 M C -0.867 175.520 176.300 0.146 0.000 1.079 145 M CA -0.437 55.013 55.300 0.251 0.000 0.982 145 M CB 2.316 35.166 32.600 0.416 0.000 1.651 145 M HN 0.608 nan 8.290 nan 0.000 0.437 146 C N 2.504 121.919 119.300 0.192 0.000 2.599 146 C HA 0.379 4.839 4.460 -0.001 0.000 0.354 146 C C -0.313 174.649 174.990 -0.047 0.000 1.092 146 C CA -0.454 58.566 59.018 0.004 0.000 1.280 146 C CB 0.934 28.652 27.740 -0.036 0.000 1.829 146 C HN 0.963 nan 8.230 nan 0.000 0.454 147 D N 3.595 123.808 120.400 -0.312 0.000 2.525 147 D HA 0.242 4.882 4.640 -0.001 0.000 0.229 147 D C 0.340 176.530 176.300 -0.183 0.000 1.202 147 D CA 0.276 54.041 54.000 -0.391 0.000 0.828 147 D CB 0.567 40.736 40.800 -1.051 0.000 1.008 147 D HN 0.447 nan 8.370 nan 0.000 0.493 148 V N -0.069 119.783 119.914 -0.102 0.000 2.649 148 V HA 0.727 4.847 4.120 -0.001 0.000 0.292 148 V C 0.866 176.954 176.094 -0.009 0.000 1.055 148 V CA 0.053 62.326 62.300 -0.045 0.000 1.023 148 V CB 1.539 33.344 31.823 -0.031 0.000 0.992 148 V HN 0.346 nan 8.190 nan 0.000 0.480 149 G N 3.577 112.385 108.800 0.015 0.000 2.040 149 G HA2 0.118 4.078 3.960 -0.001 0.000 0.195 149 G HA3 0.118 4.078 3.960 -0.001 0.000 0.195 149 G C -0.927 173.997 174.900 0.040 0.000 2.245 149 G CA -0.713 44.404 45.100 0.029 0.000 0.911 149 G HN 0.737 nan 8.290 nan 0.000 0.566 150 E N 2.073 122.303 120.200 0.051 0.000 2.229 150 E HA 0.536 4.886 4.350 -0.001 0.000 0.283 150 E C 1.167 177.802 176.600 0.057 0.000 1.030 150 E CA -0.177 56.252 56.400 0.049 0.000 0.836 150 E CB 0.785 30.515 29.700 0.050 0.000 1.068 150 E HN 0.624 nan 8.360 nan 0.000 0.401 151 S N 3.325 119.066 115.700 0.070 0.000 2.617 151 S HA 0.360 4.830 4.470 -0.001 0.000 0.259 151 S C 0.010 174.652 174.600 0.070 0.000 1.301 151 S CA -0.429 57.828 58.200 0.095 0.000 0.984 151 S CB 1.446 64.722 63.200 0.126 0.000 0.954 151 S HN 0.461 nan 8.310 nan 0.000 0.572 152 S N -0.170 115.579 115.700 0.083 0.000 2.565 152 S HA 0.493 4.963 4.470 -0.001 0.000 0.274 152 S C -2.804 171.832 174.600 0.060 0.000 1.144 152 S CA -1.010 57.218 58.200 0.047 0.000 0.849 152 S CB 1.098 64.314 63.200 0.026 0.000 1.103 152 S HN 0.441 nan 8.310 nan 0.000 0.455 153 P HA 0.104 nan 4.420 nan 0.000 0.226 153 P C -0.449 176.880 177.300 0.048 0.000 1.153 153 P CA 0.772 63.883 63.100 0.017 0.000 0.777 153 P CB 0.060 31.745 31.700 -0.025 0.000 0.794 154 K N 0.999 121.404 120.400 0.009 0.000 2.250 154 K HA 0.046 4.365 4.320 -0.001 0.000 0.280 154 K C 1.139 177.713 176.600 -0.044 0.000 1.098 154 K CA -0.452 55.791 56.287 -0.072 0.000 0.916 154 K CB 0.207 32.623 32.500 -0.141 0.000 1.209 154 K HN 0.262 nan 8.250 nan 0.000 0.461 155 W N 3.179 124.537 121.300 0.096 0.000 2.364 155 W HA -0.234 4.426 4.660 0.000 0.000 0.281 155 W C 1.123 177.677 176.519 0.058 0.000 1.219 155 W CA 1.247 58.678 57.345 0.144 0.000 1.220 155 W CB -0.958 28.681 29.460 0.298 0.000 1.127 155 W HN 0.445 nan 8.180 nan 0.000 0.556 156 S N 1.371 116.588 115.700 -0.805 0.000 2.368 156 S HA -0.167 4.302 4.470 -0.001 0.000 0.224 156 S C 1.933 176.371 174.600 -0.271 0.000 1.029 156 S CA 1.402 59.158 58.200 -0.741 0.000 0.988 156 S CB -0.996 61.597 63.200 -1.011 0.000 0.838 156 S HN 0.120 nan 8.310 nan 0.000 0.462 157 V N 2.726 122.506 119.914 -0.223 0.000 2.343 157 V HA -0.173 3.946 4.120 -0.001 0.000 0.247 157 V C 2.760 178.831 176.094 -0.039 0.000 1.051 157 V CA 2.137 64.372 62.300 -0.108 0.000 1.036 157 V CB -0.887 30.884 31.823 -0.088 0.000 0.654 157 V HN 0.557 nan 8.190 nan 0.000 0.451 158 E N 0.450 120.654 120.200 0.006 0.000 2.153 158 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 158 E C 2.389 179.004 176.600 0.024 0.000 0.988 158 E CA 1.623 58.053 56.400 0.049 0.000 0.811 158 E CB -0.212 29.562 29.700 0.124 0.000 0.746 158 E HN 0.738 nan 8.360 nan 0.000 0.466 159 S N 0.908 116.628 115.700 0.034 0.000 2.362 159 S HA -0.146 4.324 4.470 -0.001 0.000 0.221 159 S C 1.853 176.455 174.600 0.003 0.000 1.032 159 S CA 0.889 59.105 58.200 0.026 0.000 0.973 159 S CB -0.123 63.158 63.200 0.136 0.000 0.849 159 S HN 0.173 nan 8.310 nan 0.000 0.465 160 E N 0.935 121.125 120.200 -0.016 0.000 2.085 160 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 160 E C 2.393 178.982 176.600 -0.018 0.000 0.994 160 E CA 1.185 57.569 56.400 -0.026 0.000 0.801 160 E CB -0.156 29.514 29.700 -0.050 0.000 0.743 160 E HN 0.408 nan 8.360 nan 0.000 0.453 161 R N 0.005 120.499 120.500 -0.011 0.000 2.103 161 R HA -0.108 4.232 4.340 -0.001 0.000 0.242 161 R C 2.297 178.611 176.300 0.023 0.000 1.142 161 R CA 1.813 57.918 56.100 0.009 0.000 0.960 161 R CB -0.420 29.892 30.300 0.020 0.000 0.858 161 R HN 0.097 nan 8.270 nan 0.000 0.439 162 T N 0.143 114.703 114.554 0.010 0.000 2.951 162 T HA 0.013 4.362 4.350 -0.001 0.000 0.268 162 T C 1.677 176.389 174.700 0.020 0.000 1.073 162 T CA 0.895 63.000 62.100 0.008 0.000 1.134 162 T CB -0.031 68.821 68.868 -0.027 0.000 0.884 162 T HN 0.143 nan 8.240 nan 0.000 0.479 163 I N 0.552 121.131 120.570 0.015 0.000 2.333 163 I HA -0.076 4.094 4.170 -0.001 0.000 0.246 163 I C 2.411 178.553 176.117 0.042 0.000 1.106 163 I CA 1.042 62.355 61.300 0.022 0.000 1.411 163 I CB -0.144 37.862 38.000 0.011 0.000 1.082 163 I HN 0.119 nan 8.210 nan 0.000 0.420 164 K N 0.692 121.111 120.400 0.033 0.000 2.160 164 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 164 K C 1.944 178.653 176.600 0.181 0.000 1.047 164 K CA 1.424 57.740 56.287 0.049 0.000 0.930 164 K CB -0.147 32.309 32.500 -0.073 0.000 0.720 164 K HN 0.340 nan 8.250 nan 0.000 0.450 165 I N 0.523 121.185 120.570 0.153 0.000 2.716 165 I HA -0.180 3.989 4.170 -0.001 0.000 0.259 165 I C 1.912 178.088 176.117 0.097 0.000 1.172 165 I CA 0.637 62.018 61.300 0.135 0.000 1.478 165 I CB 0.070 38.124 38.000 0.090 0.000 1.104 165 I HN 0.083 nan 8.210 nan 0.000 0.439 166 L N 0.096 121.372 121.223 0.088 0.000 2.109 166 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 166 L C 2.276 179.205 176.870 0.100 0.000 1.086 166 L CA 1.268 56.162 54.840 0.089 0.000 0.760 166 L CB -0.423 41.678 42.059 0.071 0.000 0.910 166 L HN 0.220 nan 8.230 nan 0.000 0.437 167 E N 0.003 120.264 120.200 0.101 0.000 2.150 167 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 167 E C 2.176 178.859 176.600 0.137 0.000 0.985 167 E CA 0.617 57.082 56.400 0.109 0.000 0.814 167 E CB 0.041 29.795 29.700 0.089 0.000 0.752 167 E HN 0.318 nan 8.360 nan 0.000 0.466 168 L N 1.178 122.497 121.223 0.160 0.000 2.109 168 L HA -0.094 4.246 4.340 -0.001 0.000 0.207 168 L C 2.034 179.015 176.870 0.185 0.000 1.086 168 L CA 1.228 56.183 54.840 0.192 0.000 0.760 168 L CB -0.284 41.860 42.059 0.141 0.000 0.910 168 L HN 0.280 nan 8.230 nan 0.000 0.437 169 L N 0.114 121.390 121.223 0.088 0.000 2.209 169 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 169 L C 2.343 179.195 176.870 -0.029 0.000 1.094 169 L CA 1.476 56.315 54.840 -0.000 0.000 0.790 169 L CB -0.237 41.764 42.059 -0.097 0.000 0.932 169 L HN 0.339 nan 8.230 nan 0.000 0.447 170 E N 0.969 121.200 120.200 0.053 0.000 2.031 170 E HA -0.310 4.039 4.350 -0.001 0.000 0.193 170 E C 2.185 178.848 176.600 0.105 0.000 0.994 170 E CA 2.012 58.486 56.400 0.124 0.000 0.800 170 E CB -0.189 29.643 29.700 0.220 0.000 0.752 170 E HN 0.338 nan 8.360 nan 0.000 0.447 171 K N -0.623 119.844 120.400 0.112 0.000 2.001 171 K HA -0.198 4.121 4.320 -0.001 0.000 0.214 171 K C 1.973 178.576 176.600 0.005 0.000 1.050 171 K CA 2.045 58.368 56.287 0.060 0.000 0.934 171 K CB -0.530 32.008 32.500 0.064 0.000 0.718 171 K HN 0.267 nan 8.250 nan 0.000 0.443 172 W N 0.800 122.056 121.300 -0.074 0.000 2.392 172 W HA -0.102 4.558 4.660 -0.001 0.000 0.279 172 W C 2.236 178.661 176.519 -0.156 0.000 1.225 172 W CA 1.240 58.527 57.345 -0.097 0.000 1.233 172 W CB 0.039 29.443 29.460 -0.094 0.000 1.122 172 W HN 0.140 nan 8.180 nan 0.000 0.561 173 K N -0.162 120.202 120.400 -0.060 0.000 2.243 173 K HA -0.022 4.297 4.320 -0.001 0.000 0.201 173 K C 1.709 178.094 176.600 -0.359 0.000 1.051 173 K CA 0.833 56.883 56.287 -0.396 0.000 0.970 173 K CB -0.504 31.444 32.500 -0.919 0.000 0.755 173 K HN -0.046 nan 8.250 nan 0.000 0.465 174 V N 1.474 121.344 119.914 -0.073 0.000 2.407 174 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 174 V C 2.036 178.161 176.094 0.052 0.000 1.055 174 V CA 1.669 64.046 62.300 0.128 0.000 1.049 174 V CB -0.315 31.600 31.823 0.154 0.000 0.662 174 V HN 0.292 nan 8.190 nan 0.000 0.455 175 K N 0.156 120.538 120.400 -0.030 0.000 2.103 175 K HA 0.017 4.337 4.320 -0.001 0.000 0.204 175 K C 0.454 177.044 176.600 -0.017 0.000 1.052 175 K CA 0.660 56.918 56.287 -0.047 0.000 0.945 175 K CB -0.185 32.232 32.500 -0.137 0.000 0.722 175 K HN 0.442 nan 8.250 nan 0.000 0.443 176 N N 1.298 119.985 118.700 -0.021 0.000 2.851 176 N HA 0.161 4.900 4.740 -0.001 0.000 0.248 176 N C -2.365 173.121 175.510 -0.040 0.000 1.221 176 N CA -1.324 51.727 53.050 0.001 0.000 0.847 176 N CB 1.495 40.011 38.487 0.047 0.000 1.150 176 N HN -0.100 nan 8.380 nan 0.000 0.507 177 P HA 0.026 nan 4.420 nan 0.000 0.221 177 P C 0.990 178.342 177.300 0.088 0.000 1.150 177 P CA 0.899 64.041 63.100 0.071 0.000 0.800 177 P CB 0.503 32.351 31.700 0.247 0.000 0.787 178 S N -1.064 114.677 115.700 0.068 0.000 2.631 178 S HA 0.295 4.764 4.470 -0.001 0.000 0.217 178 S C 0.901 175.526 174.600 0.041 0.000 0.958 178 S CA -0.213 58.026 58.200 0.065 0.000 0.920 178 S CB -0.538 62.692 63.200 0.051 0.000 0.776 178 S HN 0.104 nan 8.310 nan 0.000 0.517 179 A N 1.576 124.416 122.820 0.034 0.000 2.328 179 A HA 0.455 4.774 4.320 -0.001 0.000 0.284 179 A C -0.354 177.258 177.584 0.047 0.000 1.160 179 A CA -0.639 51.420 52.037 0.037 0.000 0.818 179 A CB 0.253 19.284 19.000 0.051 0.000 1.087 179 A HN 0.161 nan 8.150 nan 0.000 0.504 180 D N 0.771 121.161 120.400 -0.015 0.000 2.382 180 D HA 0.482 5.122 4.640 -0.001 0.000 0.240 180 D C -0.311 175.968 176.300 -0.035 0.000 1.146 180 D CA 1.051 54.977 54.000 -0.123 0.000 0.897 180 D CB 0.343 41.064 40.800 -0.132 0.000 1.197 180 D HN 0.429 nan 8.370 nan 0.000 0.432 181 F N -1.466 118.427 119.950 -0.095 0.000 2.601 181 F HA 0.673 5.199 4.527 -0.001 0.000 0.309 181 F C -1.315 174.460 175.800 -0.041 0.000 1.089 181 F CA -1.322 56.626 58.000 -0.086 0.000 0.940 181 F CB 1.047 39.955 39.000 -0.154 0.000 1.273 181 F HN 0.035 nan 8.300 nan 0.000 0.450 182 V N 1.878 121.951 119.914 0.263 0.000 2.483 182 V HA 0.770 4.889 4.120 -0.001 0.000 0.297 182 V C -0.937 175.451 176.094 0.491 0.000 1.027 182 V CA -0.825 61.666 62.300 0.320 0.000 0.855 182 V CB 1.078 33.007 31.823 0.176 0.000 0.995 182 V HN 0.819 nan 8.190 nan 0.000 0.424 183 V N 3.598 123.829 119.914 0.528 0.000 2.623 183 V HA 0.414 4.534 4.120 -0.001 0.000 0.304 183 V C 0.098 176.406 176.094 0.357 0.000 1.054 183 V CA -0.919 61.627 62.300 0.410 0.000 0.882 183 V CB 2.103 34.089 31.823 0.271 0.000 1.002 183 V HN 0.910 nan 8.190 nan 0.000 0.424 184 K N 3.215 123.733 120.400 0.197 0.000 2.436 184 K HA 0.267 4.587 4.320 -0.001 0.000 0.282 184 K C -0.727 175.812 176.600 -0.101 0.000 1.044 184 K CA -0.026 56.153 56.287 -0.180 0.000 1.028 184 K CB 0.858 33.282 32.500 -0.127 0.000 0.919 184 K HN 0.508 nan 8.250 nan 0.000 0.474 185 V N 7.742 127.554 119.914 -0.170 0.000 2.240 185 V HA 0.017 4.137 4.120 -0.001 0.000 0.265 185 V C 1.228 177.263 176.094 -0.098 0.000 1.073 185 V CA -0.363 61.889 62.300 -0.080 0.000 0.857 185 V CB 0.603 32.403 31.823 -0.039 0.000 1.114 185 V HN 0.815 nan 8.190 nan 0.000 0.469 186 L N 3.588 124.770 121.223 -0.068 0.000 2.012 186 L HA -0.060 4.280 4.340 -0.001 0.000 0.210 186 L C 1.309 178.162 176.870 -0.028 0.000 1.073 186 L CA 2.106 56.930 54.840 -0.027 0.000 0.748 186 L CB 0.058 42.122 42.059 0.008 0.000 0.891 186 L HN 0.683 nan 8.230 nan 0.000 0.431 187 C N 1.507 120.736 119.300 -0.118 0.000 2.787 187 C HA 0.467 4.927 4.460 -0.001 0.000 0.265 187 C C -1.292 173.434 174.990 -0.440 0.000 1.190 187 C CA -1.402 57.413 59.018 -0.339 0.000 1.616 187 C CB -0.119 27.446 27.740 -0.292 0.000 1.732 187 C HN 0.361 nan 8.230 nan 0.000 0.433 188 P HA -0.058 nan 4.420 nan 0.000 0.231 188 P C 0.792 177.942 177.300 -0.250 0.000 1.168 188 P CA 1.058 64.024 63.100 -0.224 0.000 0.779 188 P CB -0.186 31.473 31.700 -0.069 0.000 0.844 189 Y N 0.047 120.181 120.300 -0.277 0.000 2.457 189 Y HA 0.129 4.679 4.550 -0.001 0.000 0.292 189 Y C 1.373 177.154 175.900 -0.198 0.000 1.125 189 Y CA -0.305 57.628 58.100 -0.279 0.000 1.254 189 Y CB -1.638 36.564 38.460 -0.429 0.000 1.012 189 Y HN -0.135 nan 8.280 nan 0.000 0.555 190 S N 0.654 116.185 115.700 -0.282 0.000 2.573 190 S HA 0.042 4.511 4.470 -0.001 0.000 0.277 190 S C 1.217 175.787 174.600 -0.050 0.000 1.346 190 S CA -0.137 57.993 58.200 -0.118 0.000 1.034 190 S CB 1.395 64.605 63.200 0.018 0.000 0.879 190 S HN 0.210 nan 8.310 nan 0.000 0.528 191 V N 2.394 122.301 119.914 -0.011 0.000 2.407 191 V HA -0.137 3.983 4.120 -0.001 0.000 0.248 191 V C 2.598 178.698 176.094 0.010 0.000 1.055 191 V CA 2.079 64.380 62.300 0.001 0.000 1.049 191 V CB -1.428 30.407 31.823 0.019 0.000 0.662 191 V HN 0.917 nan 8.190 nan 0.000 0.455 192 E N 0.552 120.775 120.200 0.037 0.000 2.017 192 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 192 E C 2.342 178.940 176.600 -0.003 0.000 0.997 192 E CA 1.596 58.013 56.400 0.028 0.000 0.804 192 E CB -0.378 29.352 29.700 0.050 0.000 0.757 192 E HN 0.449 nan 8.360 nan 0.000 0.448 193 V N 1.385 121.287 119.914 -0.020 0.000 2.343 193 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 193 V C 2.372 178.424 176.094 -0.070 0.000 1.051 193 V CA 1.757 64.026 62.300 -0.053 0.000 1.036 193 V CB -0.409 31.361 31.823 -0.089 0.000 0.654 193 V HN 0.283 nan 8.190 nan 0.000 0.451 194 M N -0.711 118.850 119.600 -0.066 0.000 2.159 194 M HA -0.230 4.250 4.480 -0.001 0.000 0.263 194 M C 2.237 178.504 176.300 -0.055 0.000 1.063 194 M CA 1.943 57.203 55.300 -0.066 0.000 1.110 194 M CB -0.334 32.237 32.600 -0.048 0.000 1.374 194 M HN 0.340 nan 8.290 nan 0.000 0.411 195 E N -0.427 119.752 120.200 -0.034 0.000 2.107 195 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 195 E C 2.199 178.783 176.600 -0.026 0.000 0.982 195 E CA 0.690 57.076 56.400 -0.023 0.000 0.809 195 E CB 0.169 29.864 29.700 -0.009 0.000 0.756 195 E HN 0.193 nan 8.360 nan 0.000 0.459 196 R N 0.508 120.992 120.500 -0.027 0.000 2.075 196 R HA -0.089 4.251 4.340 -0.001 0.000 0.232 196 R C 2.234 178.507 176.300 -0.045 0.000 1.126 196 R CA 0.599 56.688 56.100 -0.019 0.000 0.963 196 R CB -0.581 29.715 30.300 -0.007 0.000 0.858 196 R HN 0.270 nan 8.270 nan 0.000 0.435 197 L N 1.231 122.390 121.223 -0.107 0.000 2.046 197 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 197 L C 2.318 179.080 176.870 -0.179 0.000 1.077 197 L CA 2.332 57.031 54.840 -0.236 0.000 0.747 197 L CB -1.204 40.676 42.059 -0.297 0.000 0.896 197 L HN 0.245 nan 8.230 nan 0.000 0.432 198 S N -1.686 113.958 115.700 -0.093 0.000 2.406 198 S HA -0.100 4.369 4.470 -0.001 0.000 0.228 198 S C 1.996 176.590 174.600 -0.009 0.000 1.020 198 S CA 1.020 59.196 58.200 -0.040 0.000 0.965 198 S CB -0.759 62.426 63.200 -0.026 0.000 0.798 198 S HN 0.202 nan 8.310 nan 0.000 0.488 199 V N 1.800 121.706 119.914 -0.013 0.000 2.515 199 V HA -0.080 4.039 4.120 -0.001 0.000 0.250 199 V C 2.579 178.675 176.094 0.003 0.000 1.058 199 V CA 1.976 64.270 62.300 -0.011 0.000 1.064 199 V CB -0.725 31.092 31.823 -0.009 0.000 0.675 199 V HN 0.491 nan 8.190 nan 0.000 0.461 200 M N -0.918 118.724 119.600 0.069 0.000 2.193 200 M HA -0.165 4.314 4.480 -0.001 0.000 0.265 200 M C 2.371 178.888 176.300 0.363 0.000 1.071 200 M CA 1.596 57.040 55.300 0.240 0.000 1.140 200 M CB -0.332 32.488 32.600 0.367 0.000 1.369 200 M HN 0.346 nan 8.290 nan 0.000 0.423 201 Q N 0.704 120.697 119.800 0.322 0.000 2.061 201 Q HA -0.264 4.076 4.340 -0.001 0.000 0.204 201 Q C 2.023 178.151 176.000 0.213 0.000 0.984 201 Q CA 1.925 57.963 55.803 0.391 0.000 0.846 201 Q CB -0.125 28.766 28.738 0.254 0.000 0.902 201 Q HN 0.377 nan 8.270 nan 0.000 0.421 202 R N 0.322 120.876 120.500 0.090 0.000 2.127 202 R HA -0.152 4.188 4.340 -0.001 0.000 0.238 202 R C 2.092 178.361 176.300 -0.051 0.000 1.134 202 R CA 1.812 57.925 56.100 0.021 0.000 0.975 202 R CB -0.036 30.259 30.300 -0.009 0.000 0.865 202 R HN 0.079 nan 8.270 nan 0.000 0.447 203 K N -1.459 118.848 120.400 -0.155 0.000 2.284 203 K HA -0.035 4.284 4.320 -0.001 0.000 0.198 203 K C 0.541 176.833 176.600 -0.512 0.000 1.048 203 K CA 0.844 56.843 56.287 -0.480 0.000 0.987 203 K CB 0.231 32.254 32.500 -0.795 0.000 0.800 203 K HN 0.292 nan 8.250 nan 0.000 0.486 204 W N -0.024 121.381 121.300 0.175 0.000 2.592 204 W HA 0.248 4.908 4.660 -0.001 0.000 0.306 204 W C 0.632 177.299 176.519 0.247 0.000 0.991 204 W CA -0.186 57.287 57.345 0.213 0.000 1.430 204 W CB 0.983 30.583 29.460 0.232 0.000 1.017 204 W HN 0.207 nan 8.180 nan 0.000 0.557 205 G N 1.250 110.302 108.800 0.419 0.000 2.642 205 G HA2 0.252 4.212 3.960 -0.001 0.000 0.231 205 G HA3 0.252 4.212 3.960 -0.001 0.000 0.231 205 G C 0.382 175.526 174.900 0.407 0.000 1.338 205 G CA -0.119 45.174 45.100 0.321 0.000 0.883 205 G HN 1.190 nan 8.290 nan 0.000 0.570 206 G N -2.265 106.686 108.800 0.252 0.000 2.782 206 G HA2 0.552 4.511 3.960 -0.001 0.000 0.228 206 G HA3 0.552 4.511 3.960 -0.001 0.000 0.228 206 G C 1.057 176.235 174.900 0.463 0.000 1.372 206 G CA 0.697 45.930 45.100 0.221 0.000 0.862 206 G HN 3.067 nan 8.290 nan 0.000 0.547 207 G N -2.088 107.036 108.800 0.540 0.000 2.430 207 G HA2 0.634 4.594 3.960 -0.001 0.000 0.300 207 G HA3 0.634 4.594 3.960 -0.001 0.000 0.300 207 G C -1.115 174.073 174.900 0.480 0.000 1.330 207 G CA -0.478 44.921 45.100 0.497 0.000 0.813 207 G HN 1.140 nan 8.290 nan 0.000 0.487 208 L N 0.346 121.733 121.223 0.273 0.000 2.307 208 L HA 0.672 5.012 4.340 -0.001 0.000 0.282 208 L C -0.255 176.672 176.870 0.094 0.000 1.051 208 L CA -0.958 54.004 54.840 0.203 0.000 0.804 208 L CB 1.562 43.690 42.059 0.115 0.000 1.197 208 L HN 0.241 nan 8.230 nan 0.000 0.431 209 V N 2.506 122.464 119.914 0.073 0.000 2.680 209 V HA 0.436 4.556 4.120 -0.001 0.000 0.309 209 V C -0.200 175.947 176.094 0.088 0.000 1.052 209 V CA -0.849 61.438 62.300 -0.023 0.000 0.908 209 V CB 2.158 33.810 31.823 -0.284 0.000 1.001 209 V HN 0.648 nan 8.190 nan 0.000 0.431 210 R N 3.169 123.692 120.500 0.040 0.000 2.221 210 R HA 0.297 4.636 4.340 -0.001 0.000 0.327 210 R C -0.191 176.047 176.300 -0.103 0.000 1.033 210 R CA 0.030 56.133 56.100 0.005 0.000 0.887 210 R CB 0.259 30.525 30.300 -0.057 0.000 1.057 210 R HN 0.799 nan 8.270 nan 0.000 0.455 211 N N 5.166 123.810 118.700 -0.093 0.000 2.497 211 N HA 0.160 4.900 4.740 -0.001 0.000 0.271 211 N C -1.655 173.573 175.510 -0.471 0.000 1.142 211 N CA -1.576 51.233 53.050 -0.403 0.000 0.965 211 N CB 1.115 39.539 38.487 -0.106 0.000 1.077 211 N HN 0.449 nan 8.380 nan 0.000 0.462 212 P HA -0.105 nan 4.420 nan 0.000 0.230 212 P C 0.071 177.041 177.300 -0.549 0.000 1.158 212 P CA 1.191 63.912 63.100 -0.632 0.000 0.769 212 P CB 0.036 31.280 31.700 -0.759 0.000 0.807 213 Y N -0.312 119.775 120.300 -0.355 0.000 2.523 213 Y HA 0.126 4.676 4.550 -0.001 0.000 0.279 213 Y C 1.386 177.222 175.900 -0.107 0.000 1.139 213 Y CA 0.097 58.084 58.100 -0.188 0.000 1.296 213 Y CB -0.387 37.986 38.460 -0.144 0.000 1.045 213 Y HN -0.172 nan 8.280 nan 0.000 0.538 214 S N 1.330 117.040 115.700 0.016 0.000 2.516 214 S HA 0.147 4.616 4.470 -0.001 0.000 0.282 214 S C 0.371 174.952 174.600 -0.032 0.000 1.286 214 S CA -0.544 57.677 58.200 0.035 0.000 1.066 214 S CB 0.190 63.417 63.200 0.045 0.000 0.884 214 S HN 0.234 nan 8.310 nan 0.000 0.491 215 R N 2.585 123.079 120.500 -0.011 0.000 2.679 215 R HA 0.107 4.446 4.340 -0.001 0.000 0.268 215 R C 1.264 177.514 176.300 -0.084 0.000 1.044 215 R CA -0.147 55.910 56.100 -0.071 0.000 1.105 215 R CB 0.185 30.456 30.300 -0.048 0.000 0.989 215 R HN 0.513 nan 8.270 nan 0.000 0.447 216 N N 0.225 118.788 118.700 -0.228 0.000 2.519 216 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 216 N C 0.835 176.433 175.510 0.146 0.000 1.062 216 N CA 1.293 54.196 53.050 -0.245 0.000 0.910 216 N CB -0.073 37.875 38.487 -0.898 0.000 0.958 216 N HN 0.572 nan 8.380 nan 0.000 0.445 217 S N -1.557 114.225 115.700 0.136 0.000 2.561 217 S HA 0.020 4.489 4.470 -0.001 0.000 0.225 217 S C 0.930 175.854 174.600 0.540 0.000 0.977 217 S CA -0.059 58.375 58.200 0.389 0.000 0.926 217 S CB 0.065 63.406 63.200 0.234 0.000 0.769 217 S HN 0.182 nan 8.310 nan 0.000 0.533 218 T N 0.392 115.212 114.554 0.444 0.000 2.876 218 T HA 0.305 4.655 4.350 -0.001 0.000 0.289 218 T C -0.547 174.310 174.700 0.262 0.000 1.014 218 T CA -0.716 61.641 62.100 0.428 0.000 0.986 218 T CB 1.283 70.298 68.868 0.245 0.000 1.021 218 T HN 0.281 nan 8.240 nan 0.000 0.458 219 H N 3.299 122.449 119.070 0.134 0.000 2.524 219 H HA 0.249 4.804 4.556 -0.001 0.000 0.299 219 H C 0.471 175.765 175.328 -0.057 0.000 1.074 219 H CA -0.181 55.764 56.048 -0.171 0.000 1.115 219 H CB 0.237 29.871 29.762 -0.214 0.000 1.522 219 H HN 0.770 nan 8.280 nan 0.000 0.543 220 E N 0.689 120.942 120.200 0.088 0.000 2.383 220 E HA 0.290 4.639 4.350 -0.001 0.000 0.264 220 E C -0.468 176.100 176.600 -0.053 0.000 1.050 220 E CA -0.164 56.231 56.400 -0.009 0.000 0.896 220 E CB 1.463 31.128 29.700 -0.059 0.000 0.982 220 E HN 0.195 nan 8.360 nan 0.000 0.424 221 M N 1.391 120.909 119.600 -0.137 0.000 2.719 221 M HA 0.398 4.878 4.480 -0.001 0.000 0.291 221 M C -1.522 174.635 176.300 -0.238 0.000 1.264 221 M CA -0.997 54.268 55.300 -0.059 0.000 0.811 221 M CB 2.106 34.731 32.600 0.041 0.000 1.756 221 M HN 0.496 nan 8.290 nan 0.000 0.464 222 Y N 0.394 120.784 120.300 0.151 0.000 2.338 222 Y HA 0.414 4.964 4.550 -0.001 0.000 0.333 222 Y C -0.850 175.228 175.900 0.296 0.000 0.968 222 Y CA -0.655 57.579 58.100 0.224 0.000 1.123 222 Y CB 1.142 39.731 38.460 0.216 0.000 1.165 222 Y HN 0.363 nan 8.280 nan 0.000 0.452 223 F N 4.943 125.060 119.950 0.278 0.000 2.434 223 F HA 0.385 4.912 4.527 -0.001 0.000 0.358 223 F C 0.270 176.357 175.800 0.477 0.000 1.136 223 F CA -0.860 57.337 58.000 0.330 0.000 1.157 223 F CB -0.099 39.073 39.000 0.286 0.000 1.167 223 F HN 0.480 nan 8.300 nan 0.000 0.539 224 T N 1.016 115.693 114.554 0.205 0.000 2.887 224 T HA 0.341 4.691 4.350 -0.001 0.000 0.288 224 T C 0.921 175.214 174.700 -0.679 0.000 1.021 224 T CA -0.142 61.850 62.100 -0.180 0.000 1.000 224 T CB 1.453 70.322 68.868 0.001 0.000 1.034 224 T HN 0.499 nan 8.240 nan 0.000 0.467 225 S N 1.406 116.324 115.700 -1.304 0.000 2.507 225 S HA -0.028 4.442 4.470 -0.001 0.000 0.235 225 S C 1.360 175.708 174.600 -0.420 0.000 0.988 225 S CA 0.021 57.456 58.200 -1.274 0.000 0.944 225 S CB -0.416 62.059 63.200 -1.207 0.000 0.762 225 S HN 0.790 nan 8.310 nan 0.000 0.526 226 R N 0.182 120.544 120.500 -0.231 0.000 2.509 226 R HA 0.481 4.821 4.340 -0.001 0.000 0.297 226 R C 0.741 177.077 176.300 0.060 0.000 0.951 226 R CA 0.368 56.425 56.100 -0.072 0.000 1.103 226 R CB 0.488 30.734 30.300 -0.090 0.000 1.283 226 R HN 0.424 nan 8.270 nan 0.000 0.534 227 A N 0.928 123.838 122.820 0.150 0.000 2.249 227 A HA 0.735 5.054 4.320 -0.001 0.000 0.281 227 A C 0.369 178.066 177.584 0.188 0.000 1.127 227 A CA 0.196 52.395 52.037 0.269 0.000 0.833 227 A CB 0.492 19.639 19.000 0.245 0.000 1.140 227 A HN 0.275 nan 8.150 nan 0.000 0.502 228 G N -3.017 105.896 108.800 0.188 0.000 2.600 228 G HA2 0.771 4.730 3.960 -0.001 0.000 0.293 228 G HA3 0.771 4.730 3.960 -0.001 0.000 0.293 228 G C -0.240 174.743 174.900 0.137 0.000 1.408 228 G CA 0.227 45.421 45.100 0.157 0.000 0.782 228 G HN 2.441 nan 8.290 nan 0.000 0.482 229 G N -0.884 107.984 108.800 0.114 0.000 2.384 229 G HA2 0.198 4.158 3.960 -0.001 0.000 0.668 229 G HA3 0.198 4.158 3.960 -0.001 0.000 0.668 229 G C -0.693 174.255 174.900 0.080 0.000 1.280 229 G CA -0.162 44.992 45.100 0.089 0.000 0.992 229 G HN 1.081 nan 8.290 nan 0.000 0.512 230 N N -0.546 118.190 118.700 0.060 0.000 2.497 230 N HA 0.430 5.170 4.740 -0.001 0.000 0.271 230 N C 1.833 177.368 175.510 0.042 0.000 1.142 230 N CA -0.229 52.849 53.050 0.046 0.000 0.965 230 N CB 0.497 39.005 38.487 0.034 0.000 1.077 230 N HN 0.447 nan 8.380 nan 0.000 0.462 231 I N 3.262 123.850 120.570 0.029 0.000 2.163 231 I HA -0.225 3.945 4.170 -0.001 0.000 0.240 231 I C 1.729 177.851 176.117 0.008 0.000 1.081 231 I CA 0.872 62.179 61.300 0.011 0.000 1.353 231 I CB -0.102 37.878 38.000 -0.033 0.000 1.054 231 I HN 0.671 nan 8.210 nan 0.000 0.407 232 I N 0.806 121.378 120.570 0.003 0.000 2.194 232 I HA -0.273 3.897 4.170 -0.001 0.000 0.246 232 I C 2.575 178.700 176.117 0.015 0.000 1.093 232 I CA 1.841 63.144 61.300 0.005 0.000 1.355 232 I CB -0.800 37.201 38.000 0.001 0.000 1.046 232 I HN 0.289 nan 8.210 nan 0.000 0.413 233 G N -0.024 108.788 108.800 0.019 0.000 2.408 233 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.217 233 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.217 233 G C 1.849 176.766 174.900 0.029 0.000 1.150 233 G CA 0.701 45.814 45.100 0.023 0.000 0.776 233 G HN 0.492 nan 8.290 nan 0.000 0.542 234 A N 0.176 123.017 122.820 0.035 0.000 1.902 234 A HA 0.094 4.414 4.320 -0.001 0.000 0.217 234 A C 2.594 180.203 177.584 0.042 0.000 1.181 234 A CA 1.836 53.898 52.037 0.041 0.000 0.623 234 A CB -0.560 18.471 19.000 0.051 0.000 0.818 234 A HN 0.239 nan 8.150 nan 0.000 0.443 235 V N -0.419 119.523 119.914 0.048 0.000 2.283 235 V HA -0.200 3.919 4.120 -0.001 0.000 0.243 235 V C 2.731 178.872 176.094 0.078 0.000 1.039 235 V CA 2.398 64.749 62.300 0.085 0.000 1.016 235 V CB -1.393 30.471 31.823 0.068 0.000 0.650 235 V HN 0.585 nan 8.190 nan 0.000 0.449 236 T N 0.766 115.343 114.554 0.040 0.000 2.665 236 T HA -0.260 4.089 4.350 -0.001 0.000 0.268 236 T C 2.090 176.794 174.700 0.007 0.000 1.035 236 T CA 1.867 63.980 62.100 0.021 0.000 1.151 236 T CB -0.591 68.283 68.868 0.010 0.000 0.862 236 T HN 0.574 nan 8.240 nan 0.000 0.438 237 A N 0.652 123.476 122.820 0.007 0.000 1.884 237 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 237 A C 2.774 180.336 177.584 -0.037 0.000 1.197 237 A CA 2.064 54.097 52.037 -0.006 0.000 0.637 237 A CB -1.578 17.425 19.000 0.006 0.000 0.827 237 A HN 0.662 nan 8.150 nan 0.000 0.450 238 C N -0.935 118.336 119.300 -0.049 0.000 2.413 238 C HA -0.110 4.349 4.460 -0.001 0.000 0.276 238 C C 3.003 177.845 174.990 -0.246 0.000 1.236 238 C CA 2.111 61.039 59.018 -0.149 0.000 1.735 238 C CB -1.631 26.013 27.740 -0.161 0.000 2.031 238 C HN 0.654 nan 8.230 nan 0.000 0.474 239 T N 0.457 114.927 114.554 -0.140 0.000 2.720 239 T HA -0.191 4.159 4.350 -0.001 0.000 0.268 239 T C 1.507 176.142 174.700 -0.109 0.000 1.037 239 T CA 1.996 64.016 62.100 -0.133 0.000 1.144 239 T CB -0.439 68.451 68.868 0.037 0.000 0.864 239 T HN 0.701 nan 8.240 nan 0.000 0.444 240 E N 0.768 120.934 120.200 -0.058 0.000 2.058 240 E HA -0.120 4.230 4.350 -0.001 0.000 0.194 240 E C 2.636 179.219 176.600 -0.028 0.000 0.997 240 E CA 0.924 57.308 56.400 -0.027 0.000 0.801 240 E CB -0.097 29.594 29.700 -0.016 0.000 0.746 240 E HN 0.335 nan 8.360 nan 0.000 0.450 241 R N 0.276 120.742 120.500 -0.056 0.000 2.092 241 R HA -0.068 4.272 4.340 -0.001 0.000 0.231 241 R C 2.450 178.736 176.300 -0.023 0.000 1.119 241 R CA 0.778 56.852 56.100 -0.044 0.000 0.970 241 R CB -0.225 30.035 30.300 -0.068 0.000 0.864 241 R HN 0.238 nan 8.270 nan 0.000 0.440 242 L N 0.519 121.688 121.223 -0.090 0.000 2.141 242 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 242 L C 2.290 179.306 176.870 0.242 0.000 1.094 242 L CA 1.025 55.867 54.840 0.003 0.000 0.763 242 L CB -0.327 41.509 42.059 -0.372 0.000 0.908 242 L HN 0.202 nan 8.230 nan 0.000 0.437 243 L N -0.631 120.682 121.223 0.150 0.000 2.109 243 L HA -0.072 4.268 4.340 -0.001 0.000 0.207 243 L C 2.581 179.519 176.870 0.112 0.000 1.086 243 L CA 1.218 56.159 54.840 0.170 0.000 0.760 243 L CB -0.828 41.298 42.059 0.111 0.000 0.910 243 L HN 0.260 nan 8.230 nan 0.000 0.437 244 G N -0.723 108.129 108.800 0.086 0.000 2.464 244 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.217 244 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.217 244 G C 1.655 176.614 174.900 0.098 0.000 1.138 244 G CA -0.056 45.084 45.100 0.067 0.000 0.793 244 G HN 0.223 nan 8.290 nan 0.000 0.539 245 R N -0.439 120.158 120.500 0.161 0.000 2.357 245 R HA 0.191 4.530 4.340 -0.001 0.000 0.202 245 R C 2.113 178.634 176.300 0.367 0.000 1.047 245 R CA 0.210 56.442 56.100 0.220 0.000 1.034 245 R CB -0.179 30.229 30.300 0.181 0.000 0.875 245 R HN 0.384 nan 8.270 nan 0.000 0.473 246 M N -0.877 118.862 119.600 0.232 0.000 2.492 246 M HA 0.003 4.483 4.480 -0.001 0.000 0.262 246 M C 1.797 178.116 176.300 0.030 0.000 1.090 246 M CA 0.836 56.140 55.300 0.006 0.000 1.110 246 M CB 0.338 32.827 32.600 -0.186 0.000 1.407 246 M HN 0.103 nan 8.290 nan 0.000 0.470 247 A N -0.452 122.404 122.820 0.059 0.000 2.275 247 A HA 0.106 4.426 4.320 -0.001 0.000 0.212 247 A C 1.936 179.550 177.584 0.051 0.000 1.201 247 A CA 0.010 52.071 52.037 0.039 0.000 0.843 247 A CB -0.208 18.808 19.000 0.027 0.000 0.873 247 A HN 0.247 nan 8.150 nan 0.000 0.492 248 R N -0.269 120.280 120.500 0.083 0.000 2.109 248 R HA -0.093 4.247 4.340 -0.001 0.000 0.227 248 R C 0.852 177.179 176.300 0.045 0.000 1.132 248 R CA 1.539 57.678 56.100 0.063 0.000 0.907 248 R CB -0.320 30.024 30.300 0.073 0.000 0.825 248 R HN 0.555 nan 8.270 nan 0.000 0.432 249 R N -1.106 119.427 120.500 0.054 0.000 3.785 249 R HA -0.176 4.163 4.340 -0.001 0.000 0.476 249 R C -0.134 176.176 176.300 0.017 0.000 0.905 249 R CA 1.226 57.347 56.100 0.035 0.000 1.412 249 R CB -1.568 28.748 30.300 0.027 0.000 2.077 249 R HN 0.405 nan 8.270 nan 0.000 0.504 250 D N -0.406 120.000 120.400 0.011 0.000 2.363 250 D HA 0.347 4.987 4.640 -0.001 0.000 0.240 250 D C 0.956 177.246 176.300 -0.016 0.000 1.236 250 D CA 1.106 55.103 54.000 -0.004 0.000 0.927 250 D CB 0.569 41.362 40.800 -0.011 0.000 1.150 250 D HN 0.260 nan 8.370 nan 0.000 0.458 251 G N 0.037 108.825 108.800 -0.021 0.000 2.535 251 G HA2 0.443 4.403 3.960 -0.001 0.000 0.303 251 G HA3 0.443 4.403 3.960 -0.001 0.000 0.303 251 G C -2.337 172.537 174.900 -0.044 0.000 1.237 251 G CA -0.932 44.151 45.100 -0.029 0.000 0.986 251 G HN 0.441 nan 8.290 nan 0.000 0.494 252 P HA 0.208 nan 4.420 nan 0.000 0.274 252 P C -0.503 176.767 177.300 -0.051 0.000 1.256 252 P CA -0.333 62.731 63.100 -0.060 0.000 0.795 252 P CB 1.075 32.745 31.700 -0.050 0.000 1.038 253 V N 1.570 121.444 119.914 -0.066 0.000 2.318 253 V HA 0.098 4.218 4.120 -0.001 0.000 0.271 253 V C 0.645 176.717 176.094 -0.036 0.000 1.030 253 V CA -0.619 61.648 62.300 -0.056 0.000 0.844 253 V CB 1.004 32.780 31.823 -0.079 0.000 1.015 253 V HN 0.233 nan 8.190 nan 0.000 0.460 254 V N 6.029 125.936 119.914 -0.012 0.000 2.555 254 V HA 0.366 4.485 4.120 -0.001 0.000 0.286 254 V C 0.142 176.252 176.094 0.026 0.000 1.044 254 V CA 0.223 62.530 62.300 0.012 0.000 1.026 254 V CB 1.701 33.530 31.823 0.010 0.000 0.981 254 V HN 0.590 nan 8.190 nan 0.000 0.480 255 V N 7.310 127.258 119.914 0.057 0.000 3.007 255 V HA 0.564 4.684 4.120 -0.001 0.000 0.311 255 V C -2.403 173.734 176.094 0.072 0.000 1.120 255 V CA -2.240 60.104 62.300 0.074 0.000 0.980 255 V CB 3.064 34.958 31.823 0.118 0.000 1.033 255 V HN 0.754 nan 8.190 nan 0.000 0.429 256 P HA 0.127 nan 4.420 nan 0.000 0.268 256 P C -0.376 176.951 177.300 0.046 0.000 1.208 256 P CA 0.067 63.191 63.100 0.040 0.000 0.777 256 P CB 0.394 32.112 31.700 0.031 0.000 0.875 257 E N 1.194 121.411 120.200 0.030 0.000 2.428 257 E HA 0.111 4.461 4.350 -0.001 0.000 0.257 257 E C 0.008 176.624 176.600 0.028 0.000 1.197 257 E CA -0.085 56.330 56.400 0.025 0.000 0.974 257 E CB 0.285 29.997 29.700 0.019 0.000 0.976 257 E HN 0.361 nan 8.360 nan 0.000 0.463 258 L N 2.816 124.056 121.223 0.029 0.000 2.305 258 L HA 0.168 4.508 4.340 -0.001 0.000 0.281 258 L C 0.570 177.476 176.870 0.059 0.000 1.085 258 L CA -0.316 54.555 54.840 0.051 0.000 0.813 258 L CB 0.579 42.680 42.059 0.069 0.000 1.157 258 L HN 0.274 nan 8.230 nan 0.000 0.436 259 N N 3.504 122.236 118.700 0.053 0.000 2.408 259 N HA 0.311 5.050 4.740 -0.001 0.000 0.280 259 N C 0.241 175.789 175.510 0.064 0.000 1.002 259 N CA -0.365 52.717 53.050 0.054 0.000 0.907 259 N CB 1.872 40.373 38.487 0.024 0.000 1.161 259 N HN 0.549 nan 8.380 nan 0.000 0.488 260 L N 2.022 123.301 121.223 0.093 0.000 2.408 260 L HA 0.399 4.739 4.340 -0.001 0.000 0.215 260 L C 1.275 178.176 176.870 0.053 0.000 1.081 260 L CA 0.319 55.221 54.840 0.103 0.000 0.840 260 L CB -0.258 41.910 42.059 0.182 0.000 1.002 260 L HN 0.771 nan 8.230 nan 0.000 0.468 261 G N -0.784 108.063 108.800 0.078 0.000 2.353 261 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.615 261 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.615 261 G C -0.062 174.962 174.900 0.206 0.000 1.280 261 G CA -0.161 44.975 45.100 0.060 0.000 1.000 261 G HN -0.193 nan 8.290 nan 0.000 0.516 262 T N -0.043 114.656 114.554 0.242 0.000 2.980 262 T HA 0.412 4.761 4.350 -0.001 0.000 0.252 262 T C 1.482 176.418 174.700 0.393 0.000 0.962 262 T CA 1.203 63.465 62.100 0.270 0.000 0.932 262 T CB 0.135 69.101 68.868 0.163 0.000 1.188 262 T HN 1.475 nan 8.240 nan 0.000 0.500 263 G N 2.327 111.390 108.800 0.439 0.000 2.732 263 G HA2 0.364 4.324 3.960 -0.001 0.000 0.244 263 G HA3 0.364 4.324 3.960 -0.001 0.000 0.244 263 G C 0.388 175.411 174.900 0.204 0.000 1.226 263 G CA 0.165 45.490 45.100 0.375 0.000 0.860 263 G HN 0.393 nan 8.290 nan 0.000 0.583 264 T N -1.947 112.609 114.554 0.003 0.000 2.881 264 T HA 0.713 5.063 4.350 -0.001 0.000 0.278 264 T C 0.295 174.785 174.700 -0.350 0.000 0.982 264 T CA -0.669 61.217 62.100 -0.357 0.000 0.989 264 T CB 1.647 70.254 68.868 -0.435 0.000 1.058 264 T HN 0.617 nan 8.240 nan 0.000 0.529 265 R N 0.000 120.237 120.500 -0.439 0.000 2.786 265 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 265 R CA 0.000 55.890 56.100 -0.351 0.000 0.921 265 R CB 0.000 30.030 30.300 -0.450 0.000 0.687 265 R HN 0.000 nan 8.270 nan 0.000 0.535