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 2ftd_1_B DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.554 177.584 -0.050 0.000 1.274 1 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 2 P HA 0.233 nan 4.420 nan 0.000 0.270 2 P C -0.037 177.233 177.300 -0.050 0.000 1.227 2 P CA -0.137 62.931 63.100 -0.053 0.000 0.788 2 P CB 0.600 32.263 31.700 -0.062 0.000 0.926 3 D N -0.379 120.009 120.400 -0.020 0.000 2.396 3 D HA 0.014 4.654 4.640 0.000 0.000 0.255 3 D C 0.177 176.521 176.300 0.072 0.000 1.224 3 D CA 0.502 54.525 54.000 0.038 0.000 0.894 3 D CB -0.280 40.537 40.800 0.028 0.000 0.939 3 D HN 0.374 nan 8.370 nan 0.000 0.506 4 S N -1.321 114.312 115.700 -0.112 0.000 2.599 4 S HA 0.665 5.135 4.470 0.000 0.000 0.294 4 S C -0.710 173.558 174.600 -0.554 0.000 1.094 4 S CA -0.818 57.178 58.200 -0.339 0.000 0.931 4 S CB 3.089 66.156 63.200 -0.221 0.000 1.093 4 S HN -0.107 nan 8.310 nan 0.000 0.488 5 V N 1.246 120.646 119.914 -0.857 0.000 2.851 5 V HA 0.657 4.777 4.120 0.000 0.000 0.307 5 V C -2.140 173.613 176.094 -0.569 0.000 1.129 5 V CA -0.432 61.431 62.300 -0.728 0.000 0.932 5 V CB 2.084 33.408 31.823 -0.831 0.000 1.024 5 V HN 1.101 nan 8.190 nan 0.000 0.426 6 D N 4.438 124.542 120.400 -0.493 0.000 2.402 6 D HA 0.296 4.936 4.640 0.000 0.000 0.252 6 D C -0.089 175.986 176.300 -0.374 0.000 1.294 6 D CA -0.211 53.597 54.000 -0.319 0.000 0.948 6 D CB 1.308 41.985 40.800 -0.205 0.000 1.202 6 D HN 0.516 nan 8.370 nan 0.000 0.561 7 Y N 2.062 122.273 120.300 -0.148 0.000 2.497 7 Y HA 0.001 4.551 4.550 0.000 0.000 0.292 7 Y C 2.190 178.053 175.900 -0.062 0.000 1.137 7 Y CA 0.851 58.839 58.100 -0.187 0.000 1.285 7 Y CB 0.118 38.474 38.460 -0.174 0.000 0.991 7 Y HN 0.308 nan 8.280 nan 0.000 0.556 8 R N 0.147 120.692 120.500 0.076 0.000 2.241 8 R HA -0.097 4.243 4.340 0.000 0.000 0.224 8 R C 1.089 177.407 176.300 0.030 0.000 1.101 8 R CA 0.950 57.093 56.100 0.072 0.000 0.995 8 R CB -0.158 30.134 30.300 -0.013 0.000 0.870 8 R HN 0.222 nan 8.270 nan 0.000 0.463 9 K N 0.354 120.732 120.400 -0.037 0.000 2.577 9 K HA 0.107 4.427 4.320 0.000 0.000 0.210 9 K C 0.447 177.026 176.600 -0.035 0.000 1.048 9 K CA 0.134 56.391 56.287 -0.051 0.000 1.188 9 K CB 0.614 33.051 32.500 -0.105 0.000 0.910 9 K HN -0.063 nan 8.250 nan 0.000 0.483 10 K N -1.101 119.325 120.400 0.043 0.000 2.585 10 K HA 0.104 4.424 4.320 0.000 0.000 0.210 10 K C 0.608 177.397 176.600 0.316 0.000 1.294 10 K CA 0.492 56.854 56.287 0.124 0.000 1.025 10 K CB 1.756 34.243 32.500 -0.022 0.000 1.076 10 K HN 0.286 nan 8.250 nan 0.000 0.613 11 G N 1.696 110.653 108.800 0.261 0.000 2.137 11 G HA2 -0.308 3.652 3.960 0.000 0.000 0.237 11 G HA3 -0.308 3.652 3.960 0.000 0.000 0.237 11 G C 0.376 175.456 174.900 0.300 0.000 1.002 11 G CA 0.299 45.540 45.100 0.234 0.000 0.702 11 G HN 0.227 nan 8.290 nan 0.000 0.515 12 Y N -0.531 119.837 120.300 0.113 0.000 2.523 12 Y HA 0.372 4.922 4.550 0.000 0.000 0.279 12 Y C 1.723 177.673 175.900 0.083 0.000 1.139 12 Y CA 0.432 58.585 58.100 0.089 0.000 1.296 12 Y CB 0.494 39.010 38.460 0.094 0.000 1.045 12 Y HN 0.712 nan 8.280 nan 0.000 0.538 13 V N -1.246 118.824 119.914 0.260 0.000 2.604 13 V HA 0.664 4.784 4.120 0.000 0.000 0.305 13 V C 0.132 176.323 176.094 0.162 0.000 1.043 13 V CA -0.659 61.763 62.300 0.203 0.000 0.888 13 V CB 1.288 33.262 31.823 0.251 0.000 0.995 13 V HN 0.152 nan 8.190 nan 0.000 0.429 14 T N 3.287 117.919 114.554 0.129 0.000 2.754 14 T HA 0.580 4.930 4.350 0.000 0.000 0.286 14 T C -2.459 172.314 174.700 0.122 0.000 0.997 14 T CA -1.397 60.767 62.100 0.108 0.000 0.982 14 T CB 0.606 69.524 68.868 0.083 0.000 1.027 14 T HN 0.697 nan 8.240 nan 0.000 0.529 15 P HA 0.220 nan 4.420 nan 0.000 0.269 15 P C -0.400 176.945 177.300 0.075 0.000 1.209 15 P CA -0.505 62.658 63.100 0.105 0.000 0.776 15 P CB 0.267 32.018 31.700 0.084 0.000 0.876 16 V N 4.437 124.388 119.914 0.063 0.000 2.617 16 V HA -0.052 4.068 4.120 0.000 0.000 0.304 16 V C 0.943 177.013 176.094 -0.040 0.000 1.040 16 V CA 0.740 63.019 62.300 -0.035 0.000 1.149 16 V CB -0.341 31.451 31.823 -0.052 0.000 0.914 16 V HN 0.470 nan 8.190 nan 0.000 0.487 17 K N 3.497 123.827 120.400 -0.117 0.000 2.168 17 K HA 0.453 4.773 4.320 0.000 0.000 0.239 17 K C -0.352 176.066 176.600 -0.304 0.000 0.999 17 K CA -0.960 55.226 56.287 -0.167 0.000 0.900 17 K CB 1.037 33.449 32.500 -0.147 0.000 1.111 17 K HN 0.549 nan 8.250 nan 0.000 0.452 18 N N 1.576 120.107 118.700 -0.282 0.000 2.531 18 N HA 0.035 4.775 4.740 0.000 0.000 0.268 18 N C 0.536 175.902 175.510 -0.240 0.000 1.023 18 N CA -0.156 52.767 53.050 -0.212 0.000 0.896 18 N CB 1.033 39.495 38.487 -0.042 0.000 1.233 18 N HN 0.524 nan 8.380 nan 0.000 0.512 19 Q N 2.372 121.929 119.800 -0.405 0.000 2.224 19 Q HA 0.131 4.471 4.340 0.000 0.000 0.203 19 Q C 0.933 177.027 176.000 0.157 0.000 0.970 19 Q CA 0.830 56.532 55.803 -0.168 0.000 0.865 19 Q CB -0.103 28.517 28.738 -0.198 0.000 0.922 19 Q HN 0.593 nan 8.270 nan 0.000 0.445 20 G N 0.884 109.697 108.800 0.022 0.000 2.645 20 G HA2 -0.246 3.714 3.960 0.000 0.000 0.239 20 G HA3 -0.246 3.714 3.960 0.000 0.000 0.239 20 G C -1.060 173.814 174.900 -0.043 0.000 1.331 20 G CA -0.196 44.901 45.100 -0.004 0.000 0.890 20 G HN 0.304 nan 8.290 nan 0.000 0.572 21 Q N -0.401 119.369 119.800 -0.050 0.000 2.337 21 Q HA 0.503 4.843 4.340 0.000 0.000 0.255 21 Q C 0.241 176.231 176.000 -0.017 0.000 0.997 21 Q CA 0.614 56.380 55.803 -0.062 0.000 0.925 21 Q CB 0.439 29.136 28.738 -0.067 0.000 1.212 21 Q HN 1.702 nan 8.270 nan 0.000 0.436 22 c N 0.731 119.333 118.600 0.005 0.000 3.207 22 c HA 0.226 4.796 4.570 0.000 0.000 0.426 22 c C 0.638 174.773 174.090 0.075 0.000 0.935 22 c CA -0.445 55.911 56.329 0.046 0.000 1.264 22 c CB -0.189 42.367 42.510 0.076 0.000 1.687 22 c HN 0.927 nan 8.230 nan 0.000 0.592 23 G N 4.648 113.498 108.800 0.084 0.000 2.991 23 G HA2 0.353 4.313 3.960 0.000 0.000 0.262 23 G HA3 0.353 4.313 3.960 0.000 0.000 0.262 23 G C 0.903 175.902 174.900 0.165 0.000 0.765 23 G CA 0.544 45.723 45.100 0.131 0.000 2.051 23 G HN 1.815 nan 8.290 nan 0.000 0.602 24 S N -1.104 114.626 115.700 0.051 0.000 2.574 24 S HA -0.023 4.447 4.470 0.000 0.000 0.242 24 S C 2.092 176.533 174.600 -0.265 0.000 0.982 24 S CA 0.175 58.217 58.200 -0.264 0.000 0.977 24 S CB -0.797 62.353 63.200 -0.083 0.000 0.814 24 S HN 0.733 nan 8.310 nan 0.000 0.464 25 C N 1.038 120.347 119.300 0.016 0.000 2.413 25 C HA -0.062 4.398 4.460 0.000 0.000 0.276 25 C C 2.703 177.695 174.990 0.002 0.000 1.248 25 C CA 0.647 59.737 59.018 0.120 0.000 1.742 25 C CB -2.077 25.869 27.740 0.343 0.000 2.017 25 C HN 0.889 nan 8.230 nan 0.000 0.481 26 W N 2.522 123.833 121.300 0.018 0.000 2.363 26 W HA 0.012 4.672 4.660 0.000 0.000 0.296 26 W C 2.236 178.686 176.519 -0.115 0.000 1.212 26 W CA 1.264 58.568 57.345 -0.067 0.000 1.260 26 W CB -1.483 27.920 29.460 -0.094 0.000 1.131 26 W HN 0.468 nan 8.180 nan 0.000 0.530 27 A N 0.883 123.042 122.820 -1.101 0.000 1.933 27 A HA -0.101 4.219 4.320 0.000 0.000 0.218 27 A C 1.863 179.063 177.584 -0.640 0.000 1.175 27 A CA 1.500 52.870 52.037 -1.112 0.000 0.628 27 A CB -1.370 16.705 19.000 -1.543 0.000 0.814 27 A HN 0.259 nan 8.150 nan 0.000 0.444 28 F N -0.421 119.270 119.950 -0.432 0.000 2.259 28 F HA -0.058 4.469 4.527 0.000 0.000 0.298 28 F C 2.890 178.579 175.800 -0.186 0.000 1.088 28 F CA 1.311 59.132 58.000 -0.297 0.000 1.358 28 F CB -0.192 38.632 39.000 -0.293 0.000 1.040 28 F HN 0.254 nan 8.300 nan 0.000 0.505 29 S N -0.680 115.017 115.700 -0.004 0.000 2.368 29 S HA -0.161 4.309 4.470 0.000 0.000 0.224 29 S C 2.323 176.949 174.600 0.043 0.000 1.029 29 S CA 1.757 59.959 58.200 0.003 0.000 0.988 29 S CB -0.387 62.802 63.200 -0.017 0.000 0.838 29 S HN 0.291 nan 8.310 nan 0.000 0.462 30 S N 0.778 116.460 115.700 -0.029 0.000 2.345 30 S HA -0.053 4.417 4.470 0.000 0.000 0.220 30 S C 1.928 176.595 174.600 0.112 0.000 1.031 30 S CA 1.316 59.500 58.200 -0.026 0.000 0.996 30 S CB -0.702 62.346 63.200 -0.254 0.000 0.882 30 S HN 0.390 nan 8.310 nan 0.000 0.445 31 V N 1.904 121.794 119.914 -0.041 0.000 2.324 31 V HA -0.222 3.898 4.120 0.000 0.000 0.250 31 V C 2.563 178.677 176.094 0.034 0.000 1.060 31 V CA 2.063 64.336 62.300 -0.044 0.000 1.042 31 V CB -1.461 30.233 31.823 -0.216 0.000 0.650 31 V HN 0.618 nan 8.190 nan 0.000 0.450 32 G N -0.807 108.024 108.800 0.052 0.000 2.418 32 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 32 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 32 G C 1.747 176.710 174.900 0.105 0.000 1.158 32 G CA 0.975 46.123 45.100 0.080 0.000 0.771 32 G HN 0.636 nan 8.290 nan 0.000 0.545 33 A N 0.264 123.180 122.820 0.159 0.000 1.969 33 A HA 0.167 4.488 4.320 0.000 0.000 0.218 33 A C 2.408 180.056 177.584 0.107 0.000 1.169 33 A CA 1.134 53.267 52.037 0.161 0.000 0.635 33 A CB -0.288 18.877 19.000 0.276 0.000 0.810 33 A HN 0.359 nan 8.150 nan 0.000 0.445 34 L N -0.836 120.469 121.223 0.138 0.000 2.109 34 L HA -0.138 4.202 4.340 0.000 0.000 0.207 34 L C 2.481 179.368 176.870 0.028 0.000 1.086 34 L CA 1.380 56.271 54.840 0.084 0.000 0.760 34 L CB -0.485 41.648 42.059 0.123 0.000 0.910 34 L HN 0.415 nan 8.230 nan 0.000 0.437 35 E N 0.063 120.281 120.200 0.030 0.000 2.110 35 E HA -0.165 4.185 4.350 0.000 0.000 0.193 35 E C 2.241 178.814 176.600 -0.044 0.000 0.988 35 E CA 1.031 57.433 56.400 0.003 0.000 0.804 35 E CB -0.313 29.403 29.700 0.026 0.000 0.745 35 E HN 0.552 nan 8.360 nan 0.000 0.458 36 G N 1.006 109.792 108.800 -0.023 0.000 2.404 36 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 36 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 36 G C 1.556 176.324 174.900 -0.220 0.000 1.174 36 G CA 0.372 45.425 45.100 -0.079 0.000 0.780 36 G HN 0.061 nan 8.290 nan 0.000 0.537 37 Q N -0.179 119.557 119.800 -0.108 0.000 2.079 37 Q HA -0.007 4.333 4.340 0.000 0.000 0.200 37 Q C 2.570 178.493 176.000 -0.128 0.000 0.974 37 Q CA 0.710 56.452 55.803 -0.102 0.000 0.840 37 Q CB -0.773 27.944 28.738 -0.035 0.000 0.898 37 Q HN 0.459 nan 8.270 nan 0.000 0.430 38 L N 1.276 122.437 121.223 -0.103 0.000 2.046 38 L HA -0.154 4.186 4.340 0.000 0.000 0.208 38 L C 2.165 178.948 176.870 -0.144 0.000 1.077 38 L CA 1.831 56.618 54.840 -0.088 0.000 0.747 38 L CB -0.456 41.572 42.059 -0.051 0.000 0.896 38 L HN -0.005 nan 8.230 nan 0.000 0.432 39 K N 0.408 120.667 120.400 -0.236 0.000 2.026 39 K HA -0.241 4.079 4.320 0.000 0.000 0.208 39 K C 2.234 178.594 176.600 -0.400 0.000 1.048 39 K CA 1.856 57.949 56.287 -0.325 0.000 0.929 39 K CB -0.324 31.897 32.500 -0.465 0.000 0.713 39 K HN 0.451 nan 8.250 nan 0.000 0.439 40 K N 0.506 120.573 120.400 -0.555 0.000 2.063 40 K HA -0.148 4.172 4.320 0.000 0.000 0.208 40 K C 1.716 178.248 176.600 -0.113 0.000 1.048 40 K CA 1.309 57.400 56.287 -0.326 0.000 0.928 40 K CB 0.074 32.464 32.500 -0.183 0.000 0.713 40 K HN -0.063 nan 8.250 nan 0.000 0.442 41 K N -0.167 120.171 120.400 -0.102 0.000 2.167 41 K HA -0.043 4.277 4.320 0.000 0.000 0.203 41 K C 2.081 178.657 176.600 -0.040 0.000 1.052 41 K CA 1.743 58.000 56.287 -0.049 0.000 0.956 41 K CB 0.014 32.491 32.500 -0.039 0.000 0.735 41 K HN 0.498 nan 8.250 nan 0.000 0.451 42 T N -4.669 109.850 114.554 -0.057 0.000 2.955 42 T HA 0.270 4.620 4.350 0.000 0.000 0.251 42 T C 1.410 176.089 174.700 -0.035 0.000 1.002 42 T CA 0.800 62.878 62.100 -0.037 0.000 0.970 42 T CB 0.719 69.568 68.868 -0.031 0.000 1.091 42 T HN 0.246 nan 8.240 nan 0.000 0.495 43 G N 2.322 111.086 108.800 -0.060 0.000 2.194 43 G HA2 -0.230 3.730 3.960 0.000 0.000 0.236 43 G HA3 -0.230 3.730 3.960 0.000 0.000 0.236 43 G C -0.012 174.866 174.900 -0.036 0.000 0.987 43 G CA 0.216 45.292 45.100 -0.041 0.000 0.635 43 G HN 0.991 nan 8.290 nan 0.000 0.520 44 K N 0.300 120.674 120.400 -0.043 0.000 2.183 44 K HA 0.737 5.058 4.320 0.000 0.000 0.274 44 K C -0.602 175.975 176.600 -0.037 0.000 1.009 44 K CA -1.091 55.180 56.287 -0.026 0.000 0.888 44 K CB 2.118 34.610 32.500 -0.014 0.000 1.078 44 K HN 0.330 nan 8.250 nan 0.000 0.459 45 L N 5.090 126.305 121.223 -0.014 0.000 2.257 45 L HA 0.415 4.755 4.340 0.000 0.000 0.290 45 L C -1.509 175.368 176.870 0.012 0.000 1.044 45 L CA -0.617 54.221 54.840 -0.004 0.000 0.810 45 L CB 0.890 42.965 42.059 0.027 0.000 1.193 45 L HN 0.806 nan 8.230 nan 0.000 0.425 46 L N 4.751 125.979 121.223 0.009 0.000 2.371 46 L HA 0.543 4.883 4.340 0.000 0.000 0.262 46 L C -0.607 176.278 176.870 0.025 0.000 1.006 46 L CA -0.355 54.496 54.840 0.019 0.000 0.818 46 L CB 2.279 44.347 42.059 0.015 0.000 1.354 46 L HN 0.651 nan 8.230 nan 0.000 0.415 47 N N 3.159 121.878 118.700 0.031 0.000 2.458 47 N HA 0.481 5.221 4.740 0.000 0.000 0.270 47 N C -1.085 174.436 175.510 0.017 0.000 1.102 47 N CA -0.349 52.719 53.050 0.030 0.000 0.967 47 N CB 0.697 39.209 38.487 0.041 0.000 1.078 47 N HN 0.429 nan 8.380 nan 0.000 0.471 48 L N 0.823 122.043 121.223 -0.006 0.000 2.352 48 L HA 0.332 4.672 4.340 0.000 0.000 0.269 48 L C 0.616 177.440 176.870 -0.076 0.000 1.034 48 L CA -0.752 54.078 54.840 -0.016 0.000 0.806 48 L CB 1.643 43.696 42.059 -0.009 0.000 1.244 48 L HN 0.421 nan 8.230 nan 0.000 0.447 49 S N 2.889 118.553 115.700 -0.061 0.000 2.494 49 S HA 0.198 4.668 4.470 0.000 0.000 0.312 49 S C -1.339 173.081 174.600 -0.299 0.000 1.121 49 S CA -1.377 56.742 58.200 -0.134 0.000 1.068 49 S CB 0.375 63.554 63.200 -0.036 0.000 1.141 49 S HN 0.384 nan 8.310 nan 0.000 0.527 50 P HA -0.083 nan 4.420 nan 0.000 0.229 50 P C 1.086 178.045 177.300 -0.569 0.000 1.160 50 P CA 0.542 63.188 63.100 -0.757 0.000 0.777 50 P CB 0.333 31.085 31.700 -1.580 0.000 0.814 51 Q N 1.274 120.854 119.800 -0.368 0.000 2.123 51 Q HA -0.104 4.236 4.340 0.000 0.000 0.199 51 Q C 2.180 177.797 176.000 -0.638 0.000 0.966 51 Q CA 1.623 57.258 55.803 -0.280 0.000 0.845 51 Q CB -1.210 27.458 28.738 -0.117 0.000 0.907 51 Q HN 0.238 nan 8.270 nan 0.000 0.439 52 N N -1.057 117.101 118.700 -0.904 0.000 2.149 52 N HA -0.164 4.576 4.740 0.000 0.000 0.188 52 N C 1.485 176.797 175.510 -0.330 0.000 1.019 52 N CA 1.070 53.626 53.050 -0.824 0.000 0.857 52 N CB -0.030 38.279 38.487 -0.296 0.000 0.997 52 N HN 0.304 nan 8.380 nan 0.000 0.426 53 L N 0.001 121.055 121.223 -0.282 0.000 2.131 53 L HA -0.041 4.299 4.340 0.000 0.000 0.206 53 L C 2.228 179.087 176.870 -0.019 0.000 1.087 53 L CA 0.364 55.109 54.840 -0.158 0.000 0.767 53 L CB -0.162 41.812 42.059 -0.141 0.000 0.917 53 L HN 0.078 nan 8.230 nan 0.000 0.441 54 V N -0.210 119.605 119.914 -0.166 0.000 2.427 54 V HA -0.235 3.885 4.120 0.000 0.000 0.248 54 V C 1.763 177.875 176.094 0.029 0.000 1.051 54 V CA 1.718 64.018 62.300 -0.000 0.000 1.048 54 V CB -0.420 31.348 31.823 -0.090 0.000 0.666 54 V HN 0.427 nan 8.190 nan 0.000 0.456 55 D N -1.214 119.153 120.400 -0.056 0.000 2.301 55 D HA 0.005 4.645 4.640 0.000 0.000 0.206 55 D C 1.682 177.956 176.300 -0.043 0.000 0.979 55 D CA 0.921 54.917 54.000 -0.006 0.000 0.874 55 D CB 0.041 40.892 40.800 0.085 0.000 0.968 55 D HN 0.483 nan 8.370 nan 0.000 0.510 56 c N 0.443 118.945 118.600 -0.163 0.000 3.183 56 c HA 0.268 4.838 4.570 0.000 0.000 0.285 56 c C 0.851 174.578 174.090 -0.605 0.000 1.313 56 c CA -0.464 55.675 56.329 -0.317 0.000 1.711 56 c CB 0.158 42.481 42.510 -0.312 0.000 2.135 56 c HN -0.068 nan 8.230 nan 0.000 0.651 57 V N 3.138 122.762 119.914 -0.485 0.000 2.267 57 V HA 0.112 4.232 4.120 0.000 0.000 0.254 57 V C 1.377 177.314 176.094 -0.261 0.000 1.144 57 V CA 0.600 62.633 62.300 -0.444 0.000 0.992 57 V CB 0.159 31.785 31.823 -0.328 0.000 1.199 57 V HN 0.643 nan 8.190 nan 0.000 0.493 58 S N 1.592 117.177 115.700 -0.191 0.000 2.547 58 S HA -0.100 4.370 4.470 0.000 0.000 0.235 58 S C 1.350 175.865 174.600 -0.141 0.000 0.980 58 S CA 0.875 58.996 58.200 -0.130 0.000 0.941 58 S CB -0.122 63.032 63.200 -0.076 0.000 0.763 58 S HN 0.772 nan 8.310 nan 0.000 0.532 59 E N 1.061 121.155 120.200 -0.176 0.000 2.371 59 E HA 0.127 4.477 4.350 0.000 0.000 0.194 59 E C 0.230 176.660 176.600 -0.284 0.000 1.012 59 E CA 0.027 56.318 56.400 -0.181 0.000 0.860 59 E CB 0.170 29.778 29.700 -0.153 0.000 0.811 59 E HN 0.698 nan 8.360 nan 0.000 0.502 60 N N -0.349 118.120 118.700 -0.384 0.000 2.518 60 N HA 0.116 4.856 4.740 0.000 0.000 0.284 60 N C -0.847 174.468 175.510 -0.324 0.000 1.230 60 N CA -0.554 52.171 53.050 -0.542 0.000 0.941 60 N CB 1.089 38.950 38.487 -1.043 0.000 1.219 60 N HN -0.152 nan 8.380 nan 0.000 0.560 61 D N -0.137 120.097 120.400 -0.276 0.000 3.088 61 D HA 0.274 4.914 4.640 0.000 0.000 0.310 61 D C 0.865 177.165 176.300 -0.000 0.000 1.351 61 D CA -0.077 53.851 54.000 -0.120 0.000 0.921 61 D CB -0.359 40.371 40.800 -0.116 0.000 1.045 61 D HN 0.746 nan 8.370 nan 0.000 0.504 62 G N 0.458 109.306 108.800 0.081 0.000 2.684 62 G HA2 -0.431 3.529 3.960 0.000 0.000 0.332 62 G HA3 -0.431 3.529 3.960 0.000 0.000 0.332 62 G C 1.443 176.493 174.900 0.250 0.000 1.306 62 G CA 0.480 45.695 45.100 0.192 0.000 1.002 62 G HN 0.504 nan 8.290 nan 0.000 0.545 63 c N 1.881 120.563 118.600 0.136 0.000 2.511 63 c HA 0.348 4.918 4.570 0.000 0.000 0.277 63 c C 2.728 176.882 174.090 0.107 0.000 1.451 63 c CA 0.849 57.249 56.329 0.119 0.000 1.735 63 c CB -1.543 41.002 42.510 0.058 0.000 1.704 63 c HN 0.969 nan 8.230 nan 0.000 0.571 64 G N -0.377 108.478 108.800 0.092 0.000 2.603 64 G HA2 0.466 4.426 3.960 0.000 0.000 0.214 64 G HA3 0.466 4.426 3.960 0.000 0.000 0.214 64 G C 0.648 175.572 174.900 0.041 0.000 1.140 64 G CA 0.970 46.094 45.100 0.039 0.000 0.800 64 G HN 0.824 nan 8.290 nan 0.000 0.533 65 G N -2.549 106.316 108.800 0.108 0.000 2.347 65 G HA2 0.544 4.504 3.960 0.000 0.000 0.477 65 G HA3 0.544 4.504 3.960 0.000 0.000 0.477 65 G C -0.375 174.301 174.900 -0.373 0.000 1.349 65 G CA -0.173 44.959 45.100 0.053 0.000 1.000 65 G HN 1.492 nan 8.290 nan 0.000 0.605 66 G N -1.640 106.731 108.800 -0.716 0.000 2.342 66 G HA2 0.674 4.634 3.960 0.000 0.000 0.297 66 G HA3 0.674 4.634 3.960 0.000 0.000 0.297 66 G C -1.963 172.370 174.900 -0.945 0.000 1.313 66 G CA -0.490 43.813 45.100 -1.329 0.000 0.830 66 G HN 1.137 nan 8.290 nan 0.000 0.506 67 Y N -0.637 119.290 120.300 -0.622 0.000 2.549 67 Y HA 0.611 5.162 4.550 0.000 0.000 0.339 67 Y C 1.493 177.190 175.900 -0.338 0.000 1.053 67 Y CA -1.290 56.612 58.100 -0.330 0.000 1.105 67 Y CB 1.960 40.263 38.460 -0.262 0.000 1.258 67 Y HN 0.403 nan 8.280 nan 0.000 0.478 68 M N -0.209 119.352 119.600 -0.066 0.000 2.288 68 M HA -0.079 4.401 4.480 0.000 0.000 0.266 68 M C 2.025 177.922 176.300 -0.672 0.000 1.072 68 M CA 1.645 56.721 55.300 -0.373 0.000 1.132 68 M CB -0.897 31.524 32.600 -0.299 0.000 1.386 68 M HN 0.852 nan 8.290 nan 0.000 0.432 69 T N -1.338 113.012 114.554 -0.340 0.000 2.652 69 T HA -0.165 4.185 4.350 0.000 0.000 0.267 69 T C 1.726 176.190 174.700 -0.393 0.000 1.039 69 T CA 2.009 63.843 62.100 -0.443 0.000 1.153 69 T CB -1.051 67.541 68.868 -0.460 0.000 0.863 69 T HN 0.481 nan 8.240 nan 0.000 0.428 70 N N 1.831 120.374 118.700 -0.262 0.000 2.094 70 N HA -0.092 4.648 4.740 0.000 0.000 0.191 70 N C 2.312 177.715 175.510 -0.179 0.000 1.023 70 N CA 1.067 53.994 53.050 -0.204 0.000 0.857 70 N CB -0.381 37.959 38.487 -0.245 0.000 1.013 70 N HN 0.607 nan 8.380 nan 0.000 0.426 71 A N 0.799 123.463 122.820 -0.260 0.000 1.902 71 A HA -0.115 4.205 4.320 0.000 0.000 0.217 71 A C 1.699 179.268 177.584 -0.025 0.000 1.181 71 A CA 1.181 53.147 52.037 -0.117 0.000 0.623 71 A CB -0.691 18.242 19.000 -0.110 0.000 0.818 71 A HN 0.185 nan 8.150 nan 0.000 0.443 72 F N -0.328 119.600 119.950 -0.037 0.000 2.146 72 F HA -0.104 4.423 4.527 0.000 0.000 0.298 72 F C 2.522 178.287 175.800 -0.058 0.000 1.096 72 F CA 1.465 59.427 58.000 -0.062 0.000 1.275 72 F CB -1.033 37.875 39.000 -0.153 0.000 1.008 72 F HN 0.275 nan 8.300 nan 0.000 0.480 73 Q N -0.452 119.392 119.800 0.074 0.000 2.124 73 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 73 Q C 2.124 178.159 176.000 0.058 0.000 0.977 73 Q CA 1.584 57.423 55.803 0.061 0.000 0.850 73 Q CB -0.786 27.965 28.738 0.021 0.000 0.901 73 Q HN 0.529 nan 8.270 nan 0.000 0.429 74 Y N -0.606 119.673 120.300 -0.035 0.000 2.145 74 Y HA -0.164 4.386 4.550 0.000 0.000 0.286 74 Y C 1.791 177.664 175.900 -0.046 0.000 1.145 74 Y CA 1.699 59.769 58.100 -0.050 0.000 1.148 74 Y CB -0.461 37.959 38.460 -0.067 0.000 0.981 74 Y HN -0.021 nan 8.280 nan 0.000 0.507 75 V N 1.277 121.032 119.914 -0.265 0.000 2.594 75 V HA -0.314 3.806 4.120 0.000 0.000 0.253 75 V C 2.440 178.391 176.094 -0.238 0.000 1.069 75 V CA 2.216 64.316 62.300 -0.333 0.000 1.082 75 V CB -0.811 30.997 31.823 -0.026 0.000 0.680 75 V HN 0.550 nan 8.190 nan 0.000 0.469 76 Q N 0.910 120.639 119.800 -0.119 0.000 2.020 76 Q HA -0.224 4.116 4.340 0.000 0.000 0.198 76 Q C 2.371 178.306 176.000 -0.109 0.000 0.974 76 Q CA 1.877 57.639 55.803 -0.069 0.000 0.829 76 Q CB -0.075 28.666 28.738 0.006 0.000 0.894 76 Q HN 0.792 nan 8.270 nan 0.000 0.433 77 K N -0.616 119.709 120.400 -0.124 0.000 2.211 77 K HA -0.118 4.202 4.320 0.000 0.000 0.203 77 K C 1.484 177.975 176.600 -0.182 0.000 1.050 77 K CA 1.616 57.837 56.287 -0.111 0.000 0.945 77 K CB -0.223 32.244 32.500 -0.056 0.000 0.732 77 K HN 0.078 nan 8.250 nan 0.000 0.451 78 N N 1.009 119.483 118.700 -0.378 0.000 2.446 78 N HA -0.019 4.721 4.740 0.000 0.000 0.179 78 N C -0.446 174.880 175.510 -0.306 0.000 1.054 78 N CA 0.123 52.890 53.050 -0.471 0.000 0.905 78 N CB 0.158 37.998 38.487 -1.078 0.000 0.973 78 N HN 0.184 nan 8.380 nan 0.000 0.448 79 R N -1.450 118.917 120.500 -0.223 0.000 3.651 79 R HA -0.133 4.207 4.340 0.000 0.000 0.292 79 R C -0.134 176.125 176.300 -0.069 0.000 1.161 79 R CA 0.473 56.509 56.100 -0.107 0.000 0.787 79 R CB -2.142 28.129 30.300 -0.047 0.000 1.249 79 R HN 0.416 nan 8.270 nan 0.000 0.476 80 G N -0.387 108.332 108.800 -0.134 0.000 2.339 80 G HA2 0.407 4.367 3.960 0.000 0.000 0.302 80 G HA3 0.407 4.367 3.960 0.000 0.000 0.302 80 G C -1.550 173.319 174.900 -0.051 0.000 1.425 80 G CA -0.444 44.644 45.100 -0.019 0.000 0.899 80 G HN 0.132 nan 8.290 nan 0.000 0.619 81 I N -0.008 120.635 120.570 0.122 0.000 2.752 81 I HA 0.474 4.644 4.170 0.000 0.000 0.295 81 I C -1.278 175.007 176.117 0.280 0.000 1.219 81 I CA -0.964 60.452 61.300 0.194 0.000 1.030 81 I CB 2.138 40.205 38.000 0.111 0.000 1.259 81 I HN 0.495 nan 8.210 nan 0.000 0.423 82 D N 4.221 124.836 120.400 0.359 0.000 2.329 82 D HA 0.290 4.930 4.640 0.000 0.000 0.246 82 D C -0.098 176.291 176.300 0.149 0.000 1.111 82 D CA 0.107 54.260 54.000 0.255 0.000 0.941 82 D CB 1.592 42.592 40.800 0.333 0.000 1.169 82 D HN 0.572 nan 8.370 nan 0.000 0.441 83 S N 0.247 116.012 115.700 0.109 0.000 2.614 83 S HA 0.055 4.525 4.470 0.000 0.000 0.265 83 S C 1.143 175.791 174.600 0.080 0.000 1.303 83 S CA -0.576 57.668 58.200 0.073 0.000 1.000 83 S CB 1.431 64.664 63.200 0.056 0.000 0.935 83 S HN 0.453 nan 8.310 nan 0.000 0.551 84 E N 0.728 120.959 120.200 0.053 0.000 2.160 84 E HA -0.195 4.155 4.350 0.000 0.000 0.195 84 E C 0.935 177.590 176.600 0.091 0.000 0.991 84 E CA 1.850 58.285 56.400 0.058 0.000 0.810 84 E CB -0.408 29.318 29.700 0.044 0.000 0.742 84 E HN 0.691 nan 8.360 nan 0.000 0.466 85 D N -0.676 119.769 120.400 0.076 0.000 2.317 85 D HA 0.021 4.661 4.640 0.000 0.000 0.211 85 D C 1.295 177.636 176.300 0.069 0.000 0.966 85 D CA 1.084 55.126 54.000 0.069 0.000 0.876 85 D CB 0.095 40.924 40.800 0.049 0.000 0.927 85 D HN 0.338 nan 8.370 nan 0.000 0.519 86 A N -0.628 122.242 122.820 0.082 0.000 2.195 86 A HA -0.030 4.290 4.320 0.000 0.000 0.210 86 A C 0.290 177.935 177.584 0.103 0.000 1.165 86 A CA 0.268 52.341 52.037 0.059 0.000 0.806 86 A CB 0.184 19.207 19.000 0.039 0.000 0.847 86 A HN 0.167 nan 8.150 nan 0.000 0.482 87 Y N -0.106 120.208 120.300 0.024 0.000 2.580 87 Y HA 0.357 4.907 4.550 0.000 0.000 0.305 87 Y C -3.143 172.787 175.900 0.051 0.000 1.069 87 Y CA -3.437 54.685 58.100 0.036 0.000 1.193 87 Y CB 0.449 38.945 38.460 0.059 0.000 1.126 87 Y HN 0.025 nan 8.280 nan 0.000 0.610 88 P HA -0.095 nan 4.420 nan 0.000 0.266 88 P C -0.648 176.793 177.300 0.236 0.000 1.186 88 P CA 0.630 63.855 63.100 0.207 0.000 0.767 88 P CB 0.428 32.212 31.700 0.140 0.000 0.820 89 Y N 3.321 123.656 120.300 0.059 0.000 2.346 89 Y HA 0.241 4.791 4.550 0.000 0.000 0.330 89 Y C 1.271 177.204 175.900 0.056 0.000 1.178 89 Y CA -0.028 58.094 58.100 0.037 0.000 1.331 89 Y CB 0.622 39.127 38.460 0.075 0.000 1.253 89 Y HN 0.197 nan 8.280 nan 0.000 0.529 90 V N 1.014 120.588 119.914 -0.567 0.000 3.426 90 V HA 0.416 4.536 4.120 0.000 0.000 0.271 90 V C 0.982 176.738 176.094 -0.565 0.000 1.530 90 V CA 0.553 62.610 62.300 -0.405 0.000 1.021 90 V CB 0.255 31.976 31.823 -0.171 0.000 0.824 90 V HN 1.296 nan 8.190 nan 0.000 0.432 91 G N 1.010 109.180 108.800 -1.049 0.000 2.175 91 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 91 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 91 G C 0.072 174.824 174.900 -0.246 0.000 0.982 91 G CA 0.614 45.357 45.100 -0.596 0.000 0.641 91 G HN 1.264 nan 8.290 nan 0.000 0.527 92 Q N -0.184 119.490 119.800 -0.210 0.000 2.421 92 Q HA 0.690 5.030 4.340 0.000 0.000 0.280 92 Q C -0.811 175.155 176.000 -0.057 0.000 1.085 92 Q CA -1.002 54.745 55.803 -0.092 0.000 0.807 92 Q CB 1.575 30.269 28.738 -0.072 0.000 1.405 92 Q HN 0.346 nan 8.270 nan 0.000 0.419 93 E N 1.107 121.296 120.200 -0.017 0.000 2.383 93 E HA 0.203 4.553 4.350 0.000 0.000 0.264 93 E C -0.693 175.912 176.600 0.009 0.000 1.050 93 E CA 0.190 56.593 56.400 0.005 0.000 0.896 93 E CB 0.892 30.602 29.700 0.017 0.000 0.982 93 E HN 0.474 nan 8.360 nan 0.000 0.424 94 E N 0.493 120.711 120.200 0.030 0.000 2.442 94 E HA 0.307 4.657 4.350 0.000 0.000 0.271 94 E C -1.063 175.572 176.600 0.058 0.000 1.002 94 E CA -0.784 55.641 56.400 0.041 0.000 0.864 94 E CB 1.548 31.282 29.700 0.056 0.000 1.573 94 E HN 0.254 nan 8.360 nan 0.000 0.456 95 S N 0.392 116.126 115.700 0.057 0.000 2.585 95 S HA 0.028 4.498 4.470 0.000 0.000 0.273 95 S C -0.134 174.533 174.600 0.111 0.000 1.339 95 S CA -0.518 57.719 58.200 0.062 0.000 1.028 95 S CB 0.606 63.831 63.200 0.043 0.000 0.906 95 S HN 0.557 nan 8.310 nan 0.000 0.528 96 c N 4.577 123.242 118.600 0.110 0.000 2.662 96 c HA 0.248 4.818 4.570 0.000 0.000 0.402 96 c C 0.830 175.030 174.090 0.183 0.000 1.397 96 c CA -0.136 56.300 56.329 0.177 0.000 1.575 96 c CB -1.582 41.008 42.510 0.132 0.000 2.406 96 c HN 0.819 nan 8.230 nan 0.000 0.609 97 M N 7.023 126.757 119.600 0.223 0.000 2.778 97 M HA 0.276 4.756 4.480 0.000 0.000 0.359 97 M C -0.254 175.976 176.300 -0.117 0.000 1.216 97 M CA -0.584 54.702 55.300 -0.024 0.000 0.935 97 M CB -0.614 31.870 32.600 -0.193 0.000 1.330 97 M HN 0.807 nan 8.290 nan 0.000 0.516 98 Y N 1.397 121.769 120.300 0.120 0.000 2.811 98 Y HA 0.108 4.658 4.550 0.000 0.000 0.334 98 Y C -0.166 175.757 175.900 0.038 0.000 1.247 98 Y CA 0.746 58.961 58.100 0.193 0.000 1.526 98 Y CB 0.299 38.926 38.460 0.279 0.000 1.284 98 Y HN 0.363 nan 8.280 nan 0.000 0.586 99 N N 7.570 125.790 118.700 -0.800 0.000 2.483 99 N HA 0.336 5.076 4.740 0.000 0.000 0.267 99 N C -2.423 172.505 175.510 -0.969 0.000 0.998 99 N CA -2.503 50.135 53.050 -0.686 0.000 0.918 99 N CB 1.990 40.260 38.487 -0.361 0.000 1.215 99 N HN 0.302 nan 8.380 nan 0.000 0.500 100 P HA -0.066 nan 4.420 nan 0.000 0.216 100 P C 1.055 178.254 177.300 -0.168 0.000 1.150 100 P CA 1.316 64.215 63.100 -0.335 0.000 0.837 100 P CB 0.343 32.006 31.700 -0.062 0.000 0.786 101 T N -1.272 113.187 114.554 -0.159 0.000 2.849 101 T HA -0.099 4.251 4.350 0.000 0.000 0.270 101 T C 1.663 176.322 174.700 -0.070 0.000 1.066 101 T CA 1.787 63.833 62.100 -0.089 0.000 1.130 101 T CB -0.945 67.874 68.868 -0.082 0.000 0.864 101 T HN 0.224 nan 8.240 nan 0.000 0.481 102 G N 1.444 110.185 108.800 -0.098 0.000 3.337 102 G HA2 0.164 4.124 3.960 0.000 0.000 0.246 102 G HA3 0.164 4.124 3.960 0.000 0.000 0.246 102 G C 0.198 175.103 174.900 0.010 0.000 1.131 102 G CA -0.531 44.545 45.100 -0.040 0.000 0.773 102 G HN 0.550 nan 8.290 nan 0.000 0.544 103 K N -0.525 119.889 120.400 0.025 0.000 2.485 103 K HA 0.457 4.777 4.320 0.000 0.000 0.277 103 K C 0.449 177.094 176.600 0.074 0.000 0.990 103 K CA 0.490 56.844 56.287 0.112 0.000 0.994 103 K CB 1.289 33.887 32.500 0.164 0.000 0.906 103 K HN -0.040 nan 8.250 nan 0.000 0.488 104 A N 1.785 124.653 122.820 0.080 0.000 2.628 104 A HA 0.501 4.821 4.320 0.000 0.000 0.267 104 A C -0.275 177.333 177.584 0.040 0.000 1.159 104 A CA 0.181 52.248 52.037 0.050 0.000 0.972 104 A CB 0.533 19.559 19.000 0.044 0.000 1.211 104 A HN 0.949 nan 8.150 nan 0.000 0.576 105 A N 0.028 122.878 122.820 0.049 0.000 2.594 105 A HA 0.634 4.954 4.320 0.000 0.000 0.296 105 A C -1.190 176.413 177.584 0.032 0.000 1.056 105 A CA -0.645 51.412 52.037 0.033 0.000 0.693 105 A CB 1.017 20.036 19.000 0.032 0.000 1.278 105 A HN 0.068 nan 8.150 nan 0.000 0.408 106 K N -0.352 120.058 120.400 0.016 0.000 2.306 106 K HA 0.754 5.074 4.320 0.000 0.000 0.236 106 K C -1.241 175.360 176.600 0.003 0.000 1.013 106 K CA -0.580 55.709 56.287 0.004 0.000 0.857 106 K CB 2.149 34.649 32.500 -0.000 0.000 1.214 106 K HN 0.842 nan 8.250 nan 0.000 0.449 107 C N 1.565 120.861 119.300 -0.006 0.000 2.516 107 C HA 0.395 4.855 4.460 0.000 0.000 0.338 107 C C 0.100 175.087 174.990 -0.005 0.000 1.132 107 C CA -0.631 58.387 59.018 0.001 0.000 1.310 107 C CB 0.149 27.910 27.740 0.035 0.000 1.898 107 C HN 0.941 nan 8.230 nan 0.000 0.452 108 R N 4.300 124.794 120.500 -0.009 0.000 2.694 108 R HA 0.594 4.934 4.340 0.000 0.000 0.334 108 R C 0.655 176.950 176.300 -0.007 0.000 1.143 108 R CA 0.384 56.479 56.100 -0.009 0.000 1.073 108 R CB 0.115 30.407 30.300 -0.013 0.000 1.366 108 R HN 1.252 nan 8.270 nan 0.000 0.577 109 G N 0.940 109.752 108.800 0.019 0.000 2.316 109 G HA2 0.001 3.961 3.960 0.000 0.000 0.349 109 G HA3 0.001 3.961 3.960 0.000 0.000 0.349 109 G C -1.669 173.271 174.900 0.067 0.000 1.274 109 G CA -0.527 44.604 45.100 0.052 0.000 1.018 109 G HN 0.345 nan 8.290 nan 0.000 0.486 110 Y N -1.725 118.455 120.300 -0.200 0.000 2.656 110 Y HA 0.896 5.446 4.550 0.000 0.000 0.334 110 Y C -0.800 174.865 175.900 -0.392 0.000 1.179 110 Y CA -1.564 56.322 58.100 -0.355 0.000 1.050 110 Y CB 1.076 39.375 38.460 -0.268 0.000 1.308 110 Y HN 0.779 nan 8.280 nan 0.000 0.456 111 R N 1.259 121.343 120.500 -0.694 0.000 2.621 111 R HA 0.469 4.809 4.340 0.000 0.000 0.292 111 R C -1.502 174.528 176.300 -0.450 0.000 0.969 111 R CA -0.814 54.854 56.100 -0.721 0.000 0.887 111 R CB 2.117 31.851 30.300 -0.942 0.000 1.180 111 R HN 0.860 nan 8.270 nan 0.000 0.450 112 E N 2.564 122.615 120.200 -0.248 0.000 2.175 112 E HA 0.229 4.579 4.350 0.000 0.000 0.278 112 E C -0.619 175.973 176.600 -0.014 0.000 0.969 112 E CA -0.814 55.558 56.400 -0.047 0.000 0.796 112 E CB 1.556 31.255 29.700 -0.002 0.000 1.104 112 E HN 0.241 nan 8.360 nan 0.000 0.395 113 I N 4.939 125.542 120.570 0.055 0.000 2.496 113 I HA 0.102 4.272 4.170 0.000 0.000 0.285 113 I C -2.133 174.004 176.117 0.034 0.000 1.080 113 I CA -2.435 58.911 61.300 0.077 0.000 1.404 113 I CB 0.196 38.255 38.000 0.098 0.000 1.403 113 I HN 0.333 nan 8.210 nan 0.000 0.539 114 P HA -0.064 nan 4.420 nan 0.000 0.260 114 P C -0.229 177.078 177.300 0.012 0.000 1.172 114 P CA 0.047 63.156 63.100 0.014 0.000 0.760 114 P CB 0.240 31.951 31.700 0.019 0.000 0.773 115 E N 2.492 122.693 120.200 0.002 0.000 2.568 115 E HA 0.004 4.354 4.350 0.000 0.000 0.262 115 E C 1.402 178.006 176.600 0.007 0.000 0.961 115 E CA 0.971 57.370 56.400 -0.002 0.000 0.945 115 E CB -0.217 29.478 29.700 -0.009 0.000 0.924 115 E HN 0.769 nan 8.360 nan 0.000 0.467 116 G N 4.072 112.875 108.800 0.006 0.000 2.230 116 G HA2 -0.357 3.603 3.960 0.000 0.000 0.270 116 G HA3 -0.357 3.603 3.960 0.000 0.000 0.270 116 G C 0.398 175.319 174.900 0.035 0.000 0.987 116 G CA 0.740 45.852 45.100 0.020 0.000 0.664 116 G HN 0.615 nan 8.290 nan 0.000 0.539 117 N N 0.963 119.683 118.700 0.032 0.000 2.663 117 N HA 0.241 4.981 4.740 0.000 0.000 0.250 117 N C 1.324 176.876 175.510 0.070 0.000 1.129 117 N CA 0.187 53.265 53.050 0.047 0.000 0.995 117 N CB 0.169 38.679 38.487 0.038 0.000 1.324 117 N HN 0.564 nan 8.380 nan 0.000 0.512 118 E N 1.540 121.806 120.200 0.111 0.000 2.085 118 E HA -0.214 4.136 4.350 0.000 0.000 0.194 118 E C 0.916 177.642 176.600 0.211 0.000 0.994 118 E CA 1.266 57.797 56.400 0.219 0.000 0.801 118 E CB 0.271 30.162 29.700 0.319 0.000 0.743 118 E HN 0.337 nan 8.360 nan 0.000 0.453 119 K N 0.485 120.950 120.400 0.108 0.000 2.113 119 K HA -0.143 4.177 4.320 0.000 0.000 0.208 119 K C 1.747 178.385 176.600 0.064 0.000 1.047 119 K CA 1.280 57.599 56.287 0.053 0.000 0.928 119 K CB -0.431 32.081 32.500 0.021 0.000 0.716 119 K HN 0.147 nan 8.250 nan 0.000 0.446 120 A N 0.090 122.954 122.820 0.073 0.000 1.929 120 A HA -0.082 4.239 4.320 0.000 0.000 0.216 120 A C 2.032 179.671 177.584 0.093 0.000 1.176 120 A CA 1.046 53.126 52.037 0.071 0.000 0.628 120 A CB -0.473 18.564 19.000 0.062 0.000 0.816 120 A HN 0.234 nan 8.150 nan 0.000 0.444 121 L N 0.188 121.474 121.223 0.105 0.000 2.093 121 L HA -0.102 4.238 4.340 0.000 0.000 0.208 121 L C 2.265 179.259 176.870 0.207 0.000 1.085 121 L CA 2.480 57.369 54.840 0.082 0.000 0.755 121 L CB -0.564 41.432 42.059 -0.106 0.000 0.904 121 L HN 0.480 nan 8.230 nan 0.000 0.435 122 K N -0.735 119.843 120.400 0.297 0.000 2.057 122 K HA -0.231 4.089 4.320 0.000 0.000 0.207 122 K C 2.422 179.093 176.600 0.117 0.000 1.049 122 K CA 1.196 57.560 56.287 0.128 0.000 0.931 122 K CB -0.269 32.086 32.500 -0.242 0.000 0.714 122 K HN 0.205 nan 8.250 nan 0.000 0.440 123 R N 1.010 121.558 120.500 0.080 0.000 2.081 123 R HA -0.107 4.233 4.340 0.000 0.000 0.235 123 R C 1.981 178.323 176.300 0.070 0.000 1.131 123 R CA 1.725 57.870 56.100 0.075 0.000 0.960 123 R CB -0.680 29.652 30.300 0.053 0.000 0.856 123 R HN 0.301 nan 8.270 nan 0.000 0.436 124 A N 0.642 123.488 122.820 0.043 0.000 1.858 124 A HA -0.103 4.217 4.320 0.000 0.000 0.216 124 A C 2.495 180.019 177.584 -0.101 0.000 1.190 124 A CA 1.813 53.792 52.037 -0.098 0.000 0.617 124 A CB -0.783 18.156 19.000 -0.102 0.000 0.827 124 A HN 0.202 nan 8.150 nan 0.000 0.443 125 V N -0.076 119.885 119.914 0.077 0.000 2.469 125 V HA -0.269 3.851 4.120 0.000 0.000 0.251 125 V C 2.979 179.260 176.094 0.312 0.000 1.064 125 V CA 1.951 64.374 62.300 0.205 0.000 1.066 125 V CB -1.260 30.825 31.823 0.437 0.000 0.667 125 V HN 0.636 nan 8.190 nan 0.000 0.461 126 A N 0.212 123.204 122.820 0.288 0.000 1.873 126 A HA -0.146 4.174 4.320 0.000 0.000 0.215 126 A C 2.299 179.980 177.584 0.161 0.000 1.186 126 A CA 1.650 53.826 52.037 0.233 0.000 0.616 126 A CB -0.306 18.829 19.000 0.225 0.000 0.823 126 A HN 0.514 nan 8.150 nan 0.000 0.442 127 R N -1.629 118.921 120.500 0.083 0.000 2.362 127 R HA 0.301 4.641 4.340 0.000 0.000 0.227 127 R C 1.033 177.326 176.300 -0.011 0.000 0.905 127 R CA 0.459 56.587 56.100 0.045 0.000 1.067 127 R CB 0.535 30.852 30.300 0.028 0.000 1.078 127 R HN 0.353 nan 8.270 nan 0.000 0.516 128 V N -1.373 118.474 119.914 -0.113 0.000 3.090 128 V HA 0.447 4.567 4.120 0.000 0.000 0.237 128 V C 0.894 176.824 176.094 -0.272 0.000 1.209 128 V CA 0.944 63.098 62.300 -0.243 0.000 1.209 128 V CB 1.012 32.446 31.823 -0.648 0.000 0.971 128 V HN 0.513 nan 8.190 nan 0.000 0.477 129 G N 0.167 108.692 108.800 -0.458 0.000 2.298 129 G HA2 0.008 3.968 3.960 0.000 0.000 0.309 129 G HA3 0.008 3.968 3.960 0.000 0.000 0.309 129 G C -3.199 171.367 174.900 -0.557 0.000 1.279 129 G CA -0.730 43.787 45.100 -0.971 0.000 1.042 129 G HN 0.098 nan 8.290 nan 0.000 0.480 130 P HA 0.441 nan 4.420 nan 0.000 0.266 130 P C -0.362 176.935 177.300 -0.005 0.000 1.195 130 P CA -0.113 62.958 63.100 -0.048 0.000 0.768 130 P CB 1.201 32.929 31.700 0.047 0.000 0.838 131 V N 3.115 123.062 119.914 0.054 0.000 2.588 131 V HA 0.219 4.339 4.120 0.000 0.000 0.304 131 V C 0.034 176.197 176.094 0.115 0.000 1.042 131 V CA -0.509 61.854 62.300 0.105 0.000 0.877 131 V CB 2.018 33.888 31.823 0.079 0.000 0.996 131 V HN 0.438 nan 8.190 nan 0.000 0.425 132 S N 3.734 119.545 115.700 0.184 0.000 2.549 132 S HA 0.526 4.996 4.470 0.000 0.000 0.283 132 S C -0.082 174.565 174.600 0.078 0.000 1.320 132 S CA -0.379 57.910 58.200 0.148 0.000 1.058 132 S CB 1.039 64.394 63.200 0.258 0.000 0.882 132 S HN 0.913 nan 8.310 nan 0.000 0.498 133 V N -0.530 119.383 119.914 -0.001 0.000 3.130 133 V HA 1.022 5.142 4.120 0.000 0.000 0.310 133 V C -0.513 175.539 176.094 -0.070 0.000 1.158 133 V CA -1.358 60.912 62.300 -0.051 0.000 1.029 133 V CB 1.559 33.308 31.823 -0.123 0.000 1.057 133 V HN 0.914 nan 8.190 nan 0.000 0.436 134 A N 2.960 125.743 122.820 -0.063 0.000 2.350 134 A HA 1.008 5.328 4.320 0.000 0.000 0.324 134 A C -0.489 177.064 177.584 -0.052 0.000 1.118 134 A CA -0.545 51.462 52.037 -0.052 0.000 0.783 134 A CB 1.175 20.166 19.000 -0.014 0.000 1.236 134 A HN 2.000 nan 8.150 nan 0.000 0.457 135 I N -1.651 118.891 120.570 -0.047 0.000 3.195 135 I HA 0.605 4.775 4.170 0.000 0.000 0.313 135 I C -1.511 174.580 176.117 -0.043 0.000 1.237 135 I CA -0.940 60.337 61.300 -0.038 0.000 0.963 135 I CB 2.258 40.231 38.000 -0.046 0.000 1.278 135 I HN 0.479 nan 8.210 nan 0.000 0.460 136 D N 2.929 123.301 120.400 -0.046 0.000 2.347 136 D HA 0.584 5.224 4.640 0.000 0.000 0.235 136 D C 0.133 176.316 176.300 -0.196 0.000 1.149 136 D CA -0.202 53.765 54.000 -0.056 0.000 0.850 136 D CB 1.679 42.478 40.800 -0.000 0.000 1.061 136 D HN 0.752 nan 8.370 nan 0.000 0.487 137 A N 3.157 125.790 122.820 -0.312 0.000 2.594 137 A HA 0.204 4.524 4.320 0.000 0.000 0.287 137 A C 1.638 179.110 177.584 -0.187 0.000 1.227 137 A CA 0.253 51.840 52.037 -0.750 0.000 0.952 137 A CB -0.236 18.122 19.000 -1.070 0.000 1.161 137 A HN 0.516 nan 8.150 nan 0.000 0.524 138 S N 0.078 115.756 115.700 -0.037 0.000 2.325 138 S HA 0.034 4.504 4.470 0.000 0.000 0.213 138 S C 0.706 175.394 174.600 0.147 0.000 1.031 138 S CA 0.189 58.421 58.200 0.053 0.000 0.984 138 S CB -0.864 62.361 63.200 0.042 0.000 0.939 138 S HN 0.275 nan 8.310 nan 0.000 0.438 139 L N 2.990 124.319 121.223 0.176 0.000 2.781 139 L HA -0.066 4.274 4.340 0.000 0.000 0.308 139 L C 1.723 178.780 176.870 0.313 0.000 1.240 139 L CA 0.763 55.745 54.840 0.236 0.000 0.873 139 L CB -0.796 41.435 42.059 0.285 0.000 1.144 139 L HN 0.446 nan 8.230 nan 0.000 0.505 140 T N -0.151 114.565 114.554 0.270 0.000 2.833 140 T HA -0.169 4.181 4.350 0.000 0.000 0.269 140 T C 1.842 176.779 174.700 0.394 0.000 1.054 140 T CA 1.376 63.664 62.100 0.315 0.000 1.135 140 T CB -0.178 68.838 68.868 0.247 0.000 0.869 140 T HN 0.837 nan 8.240 nan 0.000 0.466 141 S N 2.104 118.036 115.700 0.386 0.000 2.353 141 S HA -0.188 4.282 4.470 0.000 0.000 0.222 141 S C 1.777 176.626 174.600 0.416 0.000 1.035 141 S CA 1.078 59.543 58.200 0.442 0.000 1.025 141 S CB -1.201 62.306 63.200 0.512 0.000 0.902 141 S HN 0.479 nan 8.310 nan 0.000 0.440 142 F N 2.544 122.690 119.950 0.327 0.000 2.065 142 F HA -0.197 4.330 4.527 0.000 0.000 0.298 142 F C 2.766 178.704 175.800 0.229 0.000 1.112 142 F CA 2.157 60.121 58.000 -0.059 0.000 1.212 142 F CB -0.619 38.471 39.000 0.151 0.000 0.975 142 F HN 0.204 nan 8.300 nan 0.000 0.476 143 Q N -0.873 119.270 119.800 0.571 0.000 2.077 143 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 143 Q C 1.413 177.563 176.000 0.250 0.000 0.989 143 Q CA 1.905 58.017 55.803 0.516 0.000 0.853 143 Q CB -0.392 28.523 28.738 0.294 0.000 0.907 143 Q HN 0.473 nan 8.270 nan 0.000 0.418 144 F N -0.228 119.841 119.950 0.199 0.000 2.798 144 F HA 0.124 4.651 4.527 0.000 0.000 0.291 144 F C 0.196 175.927 175.800 -0.115 0.000 1.174 144 F CA -0.764 57.262 58.000 0.044 0.000 1.392 144 F CB -0.094 38.933 39.000 0.044 0.000 0.966 144 F HN 0.071 nan 8.300 nan 0.000 0.509 145 Y N 0.871 121.000 120.300 -0.286 0.000 2.607 145 Y HA 0.117 4.667 4.550 0.000 0.000 0.348 145 Y C 1.365 176.970 175.900 -0.492 0.000 1.261 145 Y CA 0.517 58.346 58.100 -0.451 0.000 1.480 145 Y CB 0.862 38.849 38.460 -0.788 0.000 1.358 145 Y HN 0.184 nan 8.280 nan 0.000 0.630 146 S N 0.548 115.456 115.700 -1.321 0.000 2.490 146 S HA 0.280 4.750 4.470 0.000 0.000 0.280 146 S C -0.804 173.211 174.600 -0.975 0.000 1.048 146 S CA -0.039 57.620 58.200 -0.902 0.000 1.263 146 S CB 0.286 63.219 63.200 -0.446 0.000 1.053 146 S HN 0.704 nan 8.310 nan 0.000 0.538 147 K N -0.020 119.621 120.400 -1.265 0.000 2.735 147 K HA 0.633 4.953 4.320 0.000 0.000 0.295 147 K C 0.114 176.558 176.600 -0.261 0.000 1.052 147 K CA -0.636 55.297 56.287 -0.590 0.000 0.853 147 K CB 0.350 32.678 32.500 -0.288 0.000 1.535 147 K HN 1.026 nan 8.250 nan 0.000 0.383 148 G N -0.408 108.393 108.800 0.001 0.000 2.760 148 G HA2 -0.130 3.830 3.960 0.000 0.000 0.246 148 G HA3 -0.130 3.830 3.960 0.000 0.000 0.246 148 G C -1.084 173.955 174.900 0.232 0.000 1.359 148 G CA -0.498 44.659 45.100 0.094 0.000 0.861 148 G HN 0.646 nan 8.290 nan 0.000 0.541 149 V N 1.373 121.388 119.914 0.168 0.000 2.353 149 V HA 0.392 4.512 4.120 0.000 0.000 0.264 149 V C 0.336 176.614 176.094 0.306 0.000 1.049 149 V CA -0.337 62.074 62.300 0.184 0.000 0.896 149 V CB 0.731 32.616 31.823 0.103 0.000 1.025 149 V HN 0.778 nan 8.190 nan 0.000 0.475 150 Y N 6.618 127.049 120.300 0.218 0.000 2.442 150 Y HA 0.415 4.965 4.550 0.000 0.000 0.330 150 Y C -0.631 175.459 175.900 0.317 0.000 1.129 150 Y CA -0.132 58.115 58.100 0.245 0.000 1.365 150 Y CB 0.315 38.821 38.460 0.075 0.000 1.233 150 Y HN 0.616 nan 8.280 nan 0.000 0.529 151 Y N 5.031 125.085 120.300 -0.410 0.000 2.558 151 Y HA 0.420 4.970 4.550 0.000 0.000 0.333 151 Y C -1.995 173.636 175.900 -0.448 0.000 1.125 151 Y CA -1.441 56.448 58.100 -0.352 0.000 1.039 151 Y CB 1.628 40.032 38.460 -0.094 0.000 1.331 151 Y HN 0.671 nan 8.280 nan 0.000 0.456 152 D N 3.997 123.827 120.400 -0.949 0.000 2.419 152 D HA 0.109 4.749 4.640 0.000 0.000 0.219 152 D C 0.301 176.199 176.300 -0.670 0.000 1.349 152 D CA -0.047 53.578 54.000 -0.625 0.000 0.964 152 D CB 1.065 41.642 40.800 -0.370 0.000 1.463 152 D HN 0.761 nan 8.370 nan 0.000 0.573 153 E N 1.135 120.968 120.200 -0.612 0.000 2.197 153 E HA -0.275 4.075 4.350 0.000 0.000 0.205 153 E C 1.276 177.755 176.600 -0.202 0.000 1.029 153 E CA 2.030 58.213 56.400 -0.361 0.000 0.828 153 E CB -0.269 29.353 29.700 -0.129 0.000 0.737 153 E HN 0.239 nan 8.360 nan 0.000 0.464 154 S N 0.110 115.722 115.700 -0.146 0.000 2.426 154 S HA -0.213 4.257 4.470 0.000 0.000 0.220 154 S C 0.890 175.458 174.600 -0.053 0.000 1.040 154 S CA 0.844 59.006 58.200 -0.063 0.000 1.094 154 S CB -0.732 62.457 63.200 -0.018 0.000 1.072 154 S HN 0.590 nan 8.310 nan 0.000 0.415 155 c N 3.770 122.346 118.600 -0.040 0.000 0.637 155 c HA -0.140 4.430 4.570 0.000 0.000 0.544 155 c C 0.522 174.611 174.090 -0.000 0.000 1.196 155 c CA -0.355 55.974 56.329 0.000 0.000 2.024 155 c CB -2.069 40.438 42.510 -0.006 0.000 3.556 155 c HN 0.478 nan 8.230 nan 0.000 0.560 156 N N 2.458 121.167 118.700 0.015 0.000 2.430 156 N HA 0.134 4.874 4.740 0.000 0.000 0.265 156 N C 1.032 176.554 175.510 0.020 0.000 1.100 156 N CA 0.649 53.708 53.050 0.015 0.000 0.961 156 N CB 1.379 39.876 38.487 0.017 0.000 1.075 156 N HN 0.843 nan 8.380 nan 0.000 0.478 157 S N 1.718 117.431 115.700 0.023 0.000 2.562 157 S HA 0.019 4.489 4.470 0.000 0.000 0.221 157 S C 0.519 175.129 174.600 0.018 0.000 0.975 157 S CA 0.402 58.617 58.200 0.025 0.000 0.918 157 S CB 0.240 63.461 63.200 0.034 0.000 0.772 157 S HN 0.450 nan 8.310 nan 0.000 0.531 158 D N 1.697 122.107 120.400 0.017 0.000 2.363 158 D HA 0.183 4.823 4.640 0.000 0.000 0.214 158 D C 0.191 176.501 176.300 0.016 0.000 1.093 158 D CA 0.082 54.090 54.000 0.014 0.000 0.837 158 D CB -0.148 40.660 40.800 0.013 0.000 0.948 158 D HN 0.539 nan 8.370 nan 0.000 0.507 159 N N 0.768 119.478 118.700 0.018 0.000 2.735 159 N HA 0.135 4.875 4.740 0.000 0.000 0.312 159 N C -0.709 174.814 175.510 0.022 0.000 1.843 159 N CA -0.215 52.847 53.050 0.021 0.000 0.945 159 N CB 0.326 38.825 38.487 0.020 0.000 1.299 159 N HN -0.010 nan 8.380 nan 0.000 0.489 160 L N 2.121 123.359 121.223 0.024 0.000 2.462 160 L HA 0.095 4.435 4.340 0.000 0.000 0.272 160 L C 0.863 177.764 176.870 0.051 0.000 1.166 160 L CA 0.041 54.898 54.840 0.029 0.000 0.880 160 L CB 0.347 42.421 42.059 0.025 0.000 1.142 160 L HN 0.544 nan 8.230 nan 0.000 0.473 161 N N -0.431 118.302 118.700 0.056 0.000 2.067 161 N HA 0.040 4.780 4.740 0.000 0.000 0.227 161 N C -0.185 175.414 175.510 0.148 0.000 1.348 161 N CA -0.441 52.658 53.050 0.081 0.000 0.879 161 N CB 0.335 38.851 38.487 0.048 0.000 1.109 161 N HN 0.577 nan 8.380 nan 0.000 0.501 162 H N 0.604 119.666 119.070 -0.013 0.000 2.679 162 H HA 0.791 5.347 4.556 0.000 0.000 0.360 162 H C -1.449 173.871 175.328 -0.012 0.000 1.105 162 H CA -1.040 55.000 56.048 -0.014 0.000 1.196 162 H CB 1.712 31.416 29.762 -0.097 0.000 1.636 162 H HN 0.258 nan 8.280 nan 0.000 0.531 163 A N 4.507 127.167 122.820 -0.266 0.000 2.290 163 A HA 0.671 4.991 4.320 0.000 0.000 0.310 163 A C -0.833 176.407 177.584 -0.574 0.000 1.202 163 A CA -0.368 51.512 52.037 -0.262 0.000 0.837 163 A CB 0.557 19.552 19.000 -0.008 0.000 1.139 163 A HN 0.546 nan 8.150 nan 0.000 0.509 164 V N 2.657 122.338 119.914 -0.388 0.000 3.202 164 V HA 0.667 4.788 4.120 0.000 0.000 0.306 164 V C -1.692 174.316 176.094 -0.144 0.000 1.283 164 V CA -0.714 61.374 62.300 -0.354 0.000 1.065 164 V CB 2.310 33.886 31.823 -0.413 0.000 1.079 164 V HN 0.973 nan 8.190 nan 0.000 0.448 165 L N 2.950 124.119 121.223 -0.090 0.000 2.313 165 L HA 0.874 5.214 4.340 0.000 0.000 0.283 165 L C 0.123 177.032 176.870 0.065 0.000 1.013 165 L CA 0.020 54.864 54.840 0.006 0.000 0.816 165 L CB 1.228 43.306 42.059 0.031 0.000 1.236 165 L HN 0.798 nan 8.230 nan 0.000 0.419 166 A N 4.962 127.828 122.820 0.076 0.000 2.506 166 A HA 0.451 4.771 4.320 0.000 0.000 0.320 166 A C 0.594 178.304 177.584 0.210 0.000 1.424 166 A CA -0.386 51.733 52.037 0.137 0.000 1.044 166 A CB 0.167 19.189 19.000 0.037 0.000 1.140 166 A HN 0.660 nan 8.150 nan 0.000 0.538 167 V N 2.239 122.315 119.914 0.269 0.000 3.649 167 V HA 0.372 4.492 4.120 0.000 0.000 0.275 167 V C 1.302 177.582 176.094 0.309 0.000 1.281 167 V CA 1.357 63.835 62.300 0.297 0.000 1.143 167 V CB -0.763 31.256 31.823 0.327 0.000 0.892 167 V HN 1.186 nan 8.190 nan 0.000 0.441 168 G N -0.591 108.394 108.800 0.307 0.000 2.317 168 G HA2 0.449 4.409 3.960 0.000 0.000 0.293 168 G HA3 0.449 4.409 3.960 0.000 0.000 0.293 168 G C -1.821 173.236 174.900 0.262 0.000 1.287 168 G CA -0.082 45.124 45.100 0.177 0.000 0.850 168 G HN 0.260 nan 8.290 nan 0.000 0.515 169 Y N -2.142 118.144 120.300 -0.023 0.000 2.656 169 Y HA 0.896 5.446 4.550 0.000 0.000 0.334 169 Y C 0.299 175.937 175.900 -0.436 0.000 1.179 169 Y CA -0.436 57.495 58.100 -0.282 0.000 1.050 169 Y CB 1.286 39.514 38.460 -0.387 0.000 1.308 169 Y HN 2.053 nan 8.280 nan 0.000 0.456 170 G N 0.878 109.361 108.800 -0.529 0.000 2.441 170 G HA2 0.457 4.417 3.960 0.000 0.000 0.225 170 G HA3 0.457 4.417 3.960 0.000 0.000 0.225 170 G C -2.096 172.560 174.900 -0.408 0.000 1.200 170 G CA -0.479 44.391 45.100 -0.384 0.000 0.947 170 G HN 0.820 nan 8.290 nan 0.000 0.484 171 I N -0.066 120.525 120.570 0.034 0.000 2.969 171 I HA 0.547 4.717 4.170 0.000 0.000 0.307 171 I C 0.513 176.796 176.117 0.276 0.000 1.149 171 I CA -0.664 60.777 61.300 0.234 0.000 1.008 171 I CB 2.371 40.412 38.000 0.069 0.000 1.232 171 I HN 0.692 nan 8.210 nan 0.000 0.435 172 Q N 2.184 122.073 119.800 0.149 0.000 2.558 172 Q HA 0.296 4.636 4.340 0.000 0.000 0.186 172 Q C -0.365 175.646 176.000 0.019 0.000 0.894 172 Q CA 0.666 56.482 55.803 0.022 0.000 0.830 172 Q CB 0.682 29.379 28.738 -0.068 0.000 1.107 172 Q HN 0.309 nan 8.270 nan 0.000 0.620 173 K N 0.352 120.760 120.400 0.013 0.000 2.901 173 K HA 0.437 4.757 4.320 0.000 0.000 0.199 173 K C -0.216 176.389 176.600 0.008 0.000 1.140 173 K CA 0.258 56.549 56.287 0.007 0.000 1.030 173 K CB 0.705 33.206 32.500 0.001 0.000 1.437 173 K HN 0.657 nan 8.250 nan 0.000 0.552 174 G N 1.323 110.130 108.800 0.012 0.000 2.179 174 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 174 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 174 G C -0.134 174.766 174.900 -0.000 0.000 0.977 174 G CA -0.152 44.949 45.100 0.002 0.000 0.641 174 G HN 0.514 nan 8.290 nan 0.000 0.533 175 N N 0.888 119.600 118.700 0.019 0.000 2.469 175 N HA 0.424 5.164 4.740 0.000 0.000 0.253 175 N C 0.114 175.661 175.510 0.061 0.000 0.970 175 N CA -0.682 52.378 53.050 0.015 0.000 0.940 175 N CB 0.992 39.488 38.487 0.015 0.000 1.128 175 N HN 0.229 nan 8.380 nan 0.000 0.503 176 K N 2.495 122.890 120.400 -0.009 0.000 2.494 176 K HA -0.003 4.317 4.320 0.000 0.000 0.273 176 K C -0.043 176.547 176.600 -0.017 0.000 0.970 176 K CA 0.442 56.687 56.287 -0.070 0.000 0.963 176 K CB 0.194 32.586 32.500 -0.180 0.000 0.913 176 K HN 0.672 nan 8.250 nan 0.000 0.502 177 H N -0.593 118.363 119.070 -0.190 0.000 2.981 177 H HA 0.266 4.822 4.556 0.000 0.000 0.327 177 H C -1.671 173.551 175.328 -0.177 0.000 1.342 177 H CA -1.105 54.863 56.048 -0.134 0.000 1.123 177 H CB 0.407 30.187 29.762 0.030 0.000 1.851 177 H HN 0.573 nan 8.280 nan 0.000 0.531 178 W N 1.176 122.626 121.300 0.250 0.000 2.573 178 W HA 0.568 5.228 4.660 0.000 0.000 0.326 178 W C 0.007 176.712 176.519 0.309 0.000 1.049 178 W CA -0.946 56.527 57.345 0.213 0.000 1.220 178 W CB 1.529 31.098 29.460 0.182 0.000 1.373 178 W HN 0.329 nan 8.180 nan 0.000 0.507 179 I N 5.639 126.510 120.570 0.503 0.000 2.256 179 I HA 0.108 4.278 4.170 0.000 0.000 0.294 179 I C -0.275 176.082 176.117 0.399 0.000 1.127 179 I CA -0.449 61.096 61.300 0.409 0.000 1.247 179 I CB -0.253 37.913 38.000 0.276 0.000 1.460 179 I HN 0.143 nan 8.210 nan 0.000 0.511 180 I N 6.477 127.269 120.570 0.370 0.000 2.325 180 I HA 0.168 4.338 4.170 0.000 0.000 0.291 180 I C 0.456 176.709 176.117 0.226 0.000 1.019 180 I CA -0.290 61.168 61.300 0.262 0.000 1.302 180 I CB 1.124 39.242 38.000 0.195 0.000 1.401 180 I HN 0.544 nan 8.210 nan 0.000 0.485 181 K N 6.505 126.950 120.400 0.074 0.000 2.253 181 K HA 0.201 4.521 4.320 0.000 0.000 0.277 181 K C -0.168 176.234 176.600 -0.330 0.000 1.053 181 K CA -0.437 55.654 56.287 -0.327 0.000 0.892 181 K CB 0.861 33.236 32.500 -0.208 0.000 1.102 181 K HN 0.537 nan 8.250 nan 0.000 0.469 182 N N 1.014 119.450 118.700 -0.440 0.000 2.491 182 N HA 0.171 4.911 4.740 0.000 0.000 0.279 182 N C -0.712 174.478 175.510 -0.533 0.000 1.236 182 N CA -0.232 52.471 53.050 -0.580 0.000 0.982 182 N CB 1.462 39.351 38.487 -0.997 0.000 1.194 182 N HN 0.612 nan 8.380 nan 0.000 0.582 183 S N -0.000 115.327 115.700 -0.622 0.000 2.474 183 S HA 0.312 4.782 4.470 0.000 0.000 0.224 183 S C -0.672 173.785 174.600 -0.240 0.000 1.209 183 S CA -0.748 57.165 58.200 -0.478 0.000 1.212 183 S CB -0.575 62.268 63.200 -0.596 0.000 1.137 183 S HN 0.537 nan 8.310 nan 0.000 0.446 184 W N 1.769 122.850 121.300 -0.366 0.000 2.771 184 W HA 0.624 5.284 4.660 0.000 0.000 0.412 184 W C 1.060 177.494 176.519 -0.141 0.000 0.965 184 W CA -0.419 56.743 57.345 -0.305 0.000 2.045 184 W CB -0.213 28.968 29.460 -0.465 0.000 1.176 184 W HN 0.857 nan 8.180 nan 0.000 0.634 185 G N 0.990 109.820 108.800 0.051 0.000 2.712 185 G HA2 -0.251 3.709 3.960 0.000 0.000 0.683 185 G HA3 -0.251 3.709 3.960 0.000 0.000 0.683 185 G C 0.547 175.521 174.900 0.123 0.000 1.320 185 G CA -0.327 44.812 45.100 0.066 0.000 0.847 185 G HN 0.216 nan 8.290 nan 0.000 0.553 186 E N -0.029 120.236 120.200 0.108 0.000 2.435 186 E HA -0.001 4.349 4.350 0.000 0.000 0.195 186 E C 1.911 178.594 176.600 0.139 0.000 1.029 186 E CA 0.796 57.272 56.400 0.127 0.000 0.865 186 E CB 0.044 29.804 29.700 0.099 0.000 0.833 186 E HN 0.564 nan 8.360 nan 0.000 0.510 187 N N 0.158 118.944 118.700 0.143 0.000 2.463 187 N HA -0.040 4.700 4.740 0.000 0.000 0.181 187 N C 0.150 175.752 175.510 0.153 0.000 1.078 187 N CA -0.099 53.022 53.050 0.119 0.000 0.902 187 N CB 0.122 38.667 38.487 0.097 0.000 0.970 187 N HN 0.144 nan 8.380 nan 0.000 0.451 188 W N 2.236 123.563 121.300 0.044 0.000 2.251 188 W HA 0.391 5.051 4.660 -0.000 0.000 0.329 188 W C 1.138 177.683 176.519 0.044 0.000 1.234 188 W CA 0.341 57.718 57.345 0.053 0.000 1.228 188 W CB 0.337 29.884 29.460 0.145 0.000 1.135 188 W HN 0.160 nan 8.180 nan 0.000 0.576 189 G N 3.542 111.646 108.800 -1.160 0.000 2.578 189 G HA2 -0.426 3.534 3.960 0.000 0.000 0.313 189 G HA3 -0.426 3.534 3.960 0.000 0.000 0.313 189 G C 0.066 174.737 174.900 -0.382 0.000 1.324 189 G CA 0.531 45.004 45.100 -1.045 0.000 0.955 189 G HN 0.909 nan 8.290 nan 0.000 0.541 190 N N 1.644 120.232 118.700 -0.186 0.000 2.739 190 N HA 0.191 4.931 4.740 0.000 0.000 0.266 190 N C 0.488 176.069 175.510 0.118 0.000 1.168 190 N CA 0.550 53.586 53.050 -0.023 0.000 1.055 190 N CB -0.788 37.725 38.487 0.043 0.000 1.393 190 N HN 0.642 nan 8.380 nan 0.000 0.514 191 K N 1.390 121.850 120.400 0.100 0.000 3.071 191 K HA -0.227 4.093 4.320 0.000 0.000 0.265 191 K C 0.754 177.513 176.600 0.265 0.000 1.060 191 K CA 0.653 57.044 56.287 0.175 0.000 0.767 191 K CB -1.575 31.032 32.500 0.178 0.000 1.241 191 K HN 0.797 nan 8.250 nan 0.000 0.486 192 G N -1.769 107.197 108.800 0.276 0.000 2.268 192 G HA2 -0.352 3.608 3.960 0.000 0.000 0.240 192 G HA3 -0.352 3.608 3.960 0.000 0.000 0.240 192 G C 0.030 175.056 174.900 0.209 0.000 1.010 192 G CA 0.437 45.690 45.100 0.255 0.000 0.618 192 G HN 0.271 nan 8.290 nan 0.000 0.516 193 Y N -0.169 120.292 120.300 0.268 0.000 2.496 193 Y HA 0.839 5.389 4.550 0.000 0.000 0.325 193 Y C 0.678 176.701 175.900 0.206 0.000 1.271 193 Y CA -0.379 57.864 58.100 0.239 0.000 1.368 193 Y CB 1.336 39.883 38.460 0.145 0.000 1.415 193 Y HN 0.373 nan 8.280 nan 0.000 0.527 194 I N 0.817 121.563 120.570 0.294 0.000 2.752 194 I HA 0.235 4.405 4.170 0.000 0.000 0.290 194 I C -2.257 173.859 176.117 -0.002 0.000 1.507 194 I CA -0.742 60.493 61.300 -0.109 0.000 1.038 194 I CB 1.078 38.762 38.000 -0.527 0.000 1.390 194 I HN 0.300 nan 8.210 nan 0.000 0.435 195 L N 7.419 128.625 121.223 -0.029 0.000 2.276 195 L HA 0.526 4.866 4.340 0.000 0.000 0.286 195 L C -0.198 176.777 176.870 0.175 0.000 1.061 195 L CA 0.214 55.133 54.840 0.131 0.000 0.807 195 L CB 1.168 43.194 42.059 -0.055 0.000 1.177 195 L HN 0.530 nan 8.230 nan 0.000 0.429 196 M N 2.507 122.319 119.600 0.353 0.000 2.364 196 M HA 0.571 5.051 4.480 0.000 0.000 0.334 196 M C 0.245 176.818 176.300 0.454 0.000 1.107 196 M CA -0.798 54.755 55.300 0.422 0.000 0.988 196 M CB 1.803 34.674 32.600 0.452 0.000 1.673 196 M HN 0.689 nan 8.290 nan 0.000 0.441 197 A N 3.382 126.426 122.820 0.373 0.000 2.591 197 A HA 0.079 4.399 4.320 0.000 0.000 0.244 197 A C -0.018 177.734 177.584 0.281 0.000 1.031 197 A CA 0.676 52.869 52.037 0.260 0.000 0.767 197 A CB -0.017 19.120 19.000 0.229 0.000 0.942 197 A HN 0.909 nan 8.150 nan 0.000 0.514 198 R N 2.165 122.688 120.500 0.039 0.000 2.711 198 R HA 0.415 4.755 4.340 0.000 0.000 0.284 198 R C 0.250 176.511 176.300 -0.065 0.000 0.968 198 R CA -0.270 55.757 56.100 -0.123 0.000 0.924 198 R CB 0.527 30.296 30.300 -0.884 0.000 1.162 198 R HN 0.955 nan 8.270 nan 0.000 0.465 199 N N 1.635 120.348 118.700 0.022 0.000 2.735 199 N HA -0.174 4.566 4.740 0.000 0.000 0.248 199 N C -0.965 174.547 175.510 0.002 0.000 1.083 199 N CA 0.633 53.684 53.050 0.001 0.000 0.703 199 N CB -0.189 38.250 38.487 -0.079 0.000 1.005 199 N HN 0.499 nan 8.380 nan 0.000 0.550 200 K N 0.631 121.060 120.400 0.048 0.000 3.205 200 K HA 0.175 4.495 4.320 0.000 0.000 0.202 200 K C -0.184 176.483 176.600 0.112 0.000 1.160 200 K CA -0.274 56.021 56.287 0.013 0.000 0.995 200 K CB -0.145 32.303 32.500 -0.087 0.000 1.041 200 K HN 0.305 nan 8.250 nan 0.000 0.507 201 N N 2.025 120.781 118.700 0.094 0.000 2.740 201 N HA -0.240 4.500 4.740 0.000 0.000 0.248 201 N C -0.782 174.805 175.510 0.129 0.000 1.062 201 N CA 0.477 53.588 53.050 0.103 0.000 0.704 201 N CB -0.960 37.587 38.487 0.100 0.000 0.968 201 N HN 0.558 nan 8.380 nan 0.000 0.547 202 N N -1.079 117.712 118.700 0.151 0.000 2.667 202 N HA -0.237 4.503 4.740 0.000 0.000 0.263 202 N C -0.100 175.508 175.510 0.164 0.000 1.038 202 N CA 0.932 54.078 53.050 0.159 0.000 0.749 202 N CB -0.771 37.778 38.487 0.104 0.000 0.892 202 N HN 0.589 nan 8.380 nan 0.000 0.546 203 A N 1.048 124.007 122.820 0.231 0.000 2.540 203 A HA 0.363 4.683 4.320 0.000 0.000 0.239 203 A C 1.806 179.494 177.584 0.172 0.000 1.061 203 A CA 0.433 52.612 52.037 0.237 0.000 0.758 203 A CB -0.083 19.152 19.000 0.391 0.000 0.991 203 A HN 1.431 nan 8.150 nan 0.000 0.502 204 c N 0.484 119.150 118.600 0.110 0.000 4.320 204 c HA -0.174 4.396 4.570 0.000 0.000 0.281 204 c C 1.777 175.902 174.090 0.058 0.000 1.432 204 c CA 0.912 57.294 56.329 0.089 0.000 1.884 204 c CB -2.255 40.344 42.510 0.148 0.000 1.378 204 c HN 2.857 nan 8.230 nan 0.000 0.771 205 G N -0.649 108.184 108.800 0.055 0.000 2.155 205 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 205 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 205 G C 0.574 175.472 174.900 -0.003 0.000 0.983 205 G CA 0.517 45.632 45.100 0.025 0.000 0.676 205 G HN 1.074 nan 8.290 nan 0.000 0.528 206 I N 0.639 121.209 120.570 0.001 0.000 2.285 206 I HA -0.117 4.053 4.170 0.000 0.000 0.253 206 I C 2.393 178.405 176.117 -0.175 0.000 1.104 206 I CA 3.002 64.246 61.300 -0.095 0.000 1.372 206 I CB -0.021 37.914 38.000 -0.109 0.000 1.057 206 I HN 0.790 nan 8.210 nan 0.000 0.431 207 A N -1.030 121.730 122.820 -0.101 0.000 2.503 207 A HA 0.256 4.576 4.320 0.000 0.000 0.263 207 A C 1.487 179.044 177.584 -0.045 0.000 1.258 207 A CA -0.157 51.822 52.037 -0.097 0.000 0.936 207 A CB -0.492 18.475 19.000 -0.055 0.000 1.070 207 A HN 0.375 nan 8.150 nan 0.000 0.522 208 N N -0.407 118.271 118.700 -0.036 0.000 2.446 208 N HA 0.065 4.805 4.740 0.000 0.000 0.179 208 N C -0.127 175.359 175.510 -0.039 0.000 1.054 208 N CA 0.788 53.822 53.050 -0.026 0.000 0.905 208 N CB 0.397 38.873 38.487 -0.018 0.000 0.973 208 N HN 0.397 nan 8.380 nan 0.000 0.448 209 L N -0.036 121.161 121.223 -0.043 0.000 2.481 209 L HA 0.456 4.796 4.340 0.000 0.000 0.263 209 L C -1.200 175.660 176.870 -0.018 0.000 1.537 209 L CA -0.268 54.544 54.840 -0.048 0.000 0.741 209 L CB 0.424 42.436 42.059 -0.078 0.000 0.974 209 L HN -0.148 nan 8.230 nan 0.000 0.519 210 A N 0.995 123.817 122.820 0.002 0.000 2.305 210 A HA 0.950 5.270 4.320 0.000 0.000 0.322 210 A C -0.171 177.483 177.584 0.117 0.000 1.187 210 A CA 0.261 52.324 52.037 0.043 0.000 0.825 210 A CB 1.065 20.066 19.000 0.002 0.000 1.164 210 A HN 0.659 nan 8.150 nan 0.000 0.498 211 S N 0.376 116.192 115.700 0.193 0.000 2.565 211 S HA 0.861 5.331 4.470 0.000 0.000 0.269 211 S C -0.870 173.900 174.600 0.284 0.000 1.153 211 S CA -0.702 57.628 58.200 0.217 0.000 0.835 211 S CB 1.119 64.489 63.200 0.283 0.000 1.122 211 S HN 1.688 nan 8.310 nan 0.000 0.462 212 F N -1.364 118.583 119.950 -0.006 0.000 2.601 212 F HA 0.901 5.428 4.527 0.000 0.000 0.309 212 F C -3.245 172.290 175.800 -0.442 0.000 1.089 212 F CA -2.359 55.515 58.000 -0.209 0.000 0.940 212 F CB 1.397 40.338 39.000 -0.098 0.000 1.273 212 F HN 0.469 nan 8.300 nan 0.000 0.450 213 P HA 0.284 nan 4.420 nan 0.000 0.282 213 P C -1.565 175.639 177.300 -0.160 0.000 1.249 213 P CA -0.486 62.265 63.100 -0.582 0.000 0.806 213 P CB 1.960 33.228 31.700 -0.720 0.000 0.984 214 K N 2.738 123.061 120.400 -0.129 0.000 2.185 214 K HA 0.546 4.866 4.320 0.000 0.000 0.269 214 K C 0.234 176.818 176.600 -0.026 0.000 0.987 214 K CA -0.483 55.783 56.287 -0.035 0.000 0.865 214 K CB 1.431 33.899 32.500 -0.053 0.000 1.090 214 K HN 0.495 nan 8.250 nan 0.000 0.450 215 M N 0.000 119.597 119.600 -0.005 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 215 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411