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 3giv_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.807 174.900 -0.156 0.000 0.946 1 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 2 S N 0.283 115.863 115.700 -0.201 0.000 2.593 2 S HA 0.642 5.110 4.470 -0.004 0.000 0.269 2 S C -0.571 173.743 174.600 -0.476 0.000 1.334 2 S CA -0.216 57.867 58.200 -0.196 0.000 1.015 2 S CB 0.409 63.554 63.200 -0.092 0.000 0.912 2 S HN 0.521 nan 8.310 nan 0.000 0.541 3 H N -0.144 118.929 119.070 0.005 0.000 2.980 3 H HA 0.592 5.145 4.556 -0.004 0.000 0.367 3 H C -0.723 174.597 175.328 -0.013 0.000 1.206 3 H CA -0.682 55.348 56.048 -0.030 0.000 1.126 3 H CB 1.906 31.589 29.762 -0.131 0.000 1.838 3 H HN 0.690 nan 8.280 nan 0.000 0.552 4 S N 1.088 116.879 115.700 0.151 0.000 2.564 4 S HA 0.598 5.066 4.470 -0.004 0.000 0.274 4 S C -0.700 173.994 174.600 0.157 0.000 1.124 4 S CA -0.946 57.334 58.200 0.132 0.000 0.869 4 S CB 2.678 65.938 63.200 0.100 0.000 1.105 4 S HN 0.599 nan 8.310 nan 0.000 0.472 5 M N 2.634 122.343 119.600 0.182 0.000 2.311 5 M HA 0.624 5.102 4.480 -0.004 0.000 0.325 5 M C -1.335 175.089 176.300 0.207 0.000 1.061 5 M CA -0.372 55.064 55.300 0.227 0.000 0.957 5 M CB 1.333 34.104 32.600 0.285 0.000 1.646 5 M HN 0.795 nan 8.290 nan 0.000 0.434 6 R N 3.885 124.460 120.500 0.125 0.000 2.604 6 R HA 0.394 4.732 4.340 -0.004 0.000 0.281 6 R C -2.126 174.010 176.300 -0.273 0.000 1.020 6 R CA -0.626 55.438 56.100 -0.059 0.000 0.899 6 R CB 1.940 32.137 30.300 -0.172 0.000 1.205 6 R HN 0.699 nan 8.270 nan 0.000 0.450 7 Y N 1.526 121.632 120.300 -0.322 0.000 2.387 7 Y HA 0.512 5.059 4.550 -0.004 0.000 0.336 7 Y C -0.165 175.155 175.900 -0.967 0.000 1.067 7 Y CA -0.555 57.207 58.100 -0.564 0.000 1.114 7 Y CB 1.508 39.578 38.460 -0.649 0.000 1.208 7 Y HN 0.373 nan 8.280 nan 0.000 0.458 8 F N 3.122 122.751 119.950 -0.534 0.000 2.493 8 F HA 0.575 5.100 4.527 -0.003 0.000 0.329 8 F C -1.199 174.164 175.800 -0.727 0.000 1.126 8 F CA -0.987 56.752 58.000 -0.434 0.000 0.937 8 F CB 1.155 40.025 39.000 -0.216 0.000 1.146 8 F HN 0.210 nan 8.300 nan 0.000 0.442 9 F N 0.860 120.807 119.950 -0.004 0.000 2.518 9 F HA 0.604 5.128 4.527 -0.004 0.000 0.323 9 F C -0.146 175.529 175.800 -0.210 0.000 1.129 9 F CA -0.853 57.020 58.000 -0.212 0.000 0.920 9 F CB 2.351 41.252 39.000 -0.165 0.000 1.160 9 F HN 0.229 nan 8.300 nan 0.000 0.440 10 T N 1.553 116.009 114.554 -0.163 0.000 2.841 10 T HA 0.491 4.839 4.350 -0.004 0.000 0.285 10 T C -0.838 173.835 174.700 -0.045 0.000 0.991 10 T CA -0.759 61.297 62.100 -0.073 0.000 0.966 10 T CB 1.716 70.542 68.868 -0.070 0.000 0.962 10 T HN 0.481 nan 8.240 nan 0.000 0.438 11 S N 2.082 117.851 115.700 0.115 0.000 2.502 11 S HA 0.733 5.201 4.470 -0.004 0.000 0.304 11 S C -0.904 173.803 174.600 0.178 0.000 1.097 11 S CA -0.544 57.805 58.200 0.249 0.000 1.045 11 S CB 0.778 64.226 63.200 0.413 0.000 1.019 11 S HN 0.498 nan 8.310 nan 0.000 0.481 12 V N 4.518 124.523 119.914 0.151 0.000 2.443 12 V HA 0.438 4.555 4.120 -0.004 0.000 0.293 12 V C 0.128 176.291 176.094 0.114 0.000 1.021 12 V CA -0.956 61.410 62.300 0.110 0.000 0.848 12 V CB 1.572 33.428 31.823 0.056 0.000 0.998 12 V HN 0.979 nan 8.190 nan 0.000 0.424 13 S N 5.060 120.837 115.700 0.129 0.000 2.562 13 S HA 0.449 4.917 4.470 -0.004 0.000 0.281 13 S C 0.075 174.718 174.600 0.071 0.000 1.333 13 S CA -0.514 57.755 58.200 0.115 0.000 1.052 13 S CB 0.518 63.811 63.200 0.155 0.000 0.884 13 S HN 0.728 nan 8.310 nan 0.000 0.506 14 R N 1.702 122.239 120.500 0.061 0.000 2.629 14 R HA 0.303 4.640 4.340 -0.004 0.000 0.277 14 R C -3.005 173.317 176.300 0.037 0.000 1.637 14 R CA -1.702 54.420 56.100 0.038 0.000 1.663 14 R CB 0.718 31.038 30.300 0.034 0.000 1.228 14 R HN 0.456 nan 8.270 nan 0.000 0.632 15 P HA -0.093 nan 4.420 nan 0.000 0.261 15 P C 0.937 178.253 177.300 0.027 0.000 1.173 15 P CA 1.314 64.437 63.100 0.038 0.000 0.760 15 P CB 0.644 32.368 31.700 0.039 0.000 0.783 16 G N 3.348 112.164 108.800 0.027 0.000 2.196 16 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.268 16 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.268 16 G C 0.791 175.701 174.900 0.018 0.000 0.975 16 G CA 0.091 45.203 45.100 0.020 0.000 0.648 16 G HN 0.596 nan 8.290 nan 0.000 0.538 17 R N -0.175 120.337 120.500 0.021 0.000 2.577 17 R HA 0.467 4.805 4.340 -0.004 0.000 0.344 17 R C 1.477 177.791 176.300 0.023 0.000 1.037 17 R CA 0.540 56.651 56.100 0.018 0.000 1.102 17 R CB 0.531 30.840 30.300 0.016 0.000 1.313 17 R HN 1.267 nan 8.270 nan 0.000 0.561 18 G N 1.307 110.123 108.800 0.026 0.000 2.503 18 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.235 18 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.235 18 G C -0.727 174.195 174.900 0.038 0.000 1.179 18 G CA -0.640 44.477 45.100 0.029 0.000 0.944 18 G HN 0.171 nan 8.290 nan 0.000 0.580 19 E N 2.627 122.853 120.200 0.043 0.000 2.349 19 E HA 0.457 4.805 4.350 -0.004 0.000 0.265 19 E C -1.891 174.752 176.600 0.072 0.000 1.064 19 E CA -1.315 55.118 56.400 0.055 0.000 0.886 19 E CB 0.886 30.620 29.700 0.057 0.000 1.036 19 E HN 0.404 nan 8.360 nan 0.000 0.413 20 P HA 0.091 nan 4.420 nan 0.000 0.269 20 P C -0.102 177.284 177.300 0.144 0.000 1.209 20 P CA -0.292 62.877 63.100 0.115 0.000 0.776 20 P CB 0.587 32.370 31.700 0.139 0.000 0.876 21 R N 2.102 122.681 120.500 0.131 0.000 2.491 21 R HA 0.350 4.687 4.340 -0.004 0.000 0.283 21 R C -1.256 175.188 176.300 0.240 0.000 1.072 21 R CA 0.136 56.318 56.100 0.136 0.000 1.048 21 R CB -0.558 29.783 30.300 0.068 0.000 0.983 21 R HN 0.422 nan 8.270 nan 0.000 0.450 22 F N 5.727 125.728 119.950 0.085 0.000 2.536 22 F HA 0.532 5.057 4.527 -0.004 0.000 0.322 22 F C -1.277 174.607 175.800 0.139 0.000 1.144 22 F CA -0.942 57.139 58.000 0.134 0.000 0.924 22 F CB 1.119 40.247 39.000 0.214 0.000 1.181 22 F HN 0.406 nan 8.300 nan 0.000 0.438 23 I N 5.682 125.957 120.570 -0.491 0.000 2.447 23 I HA 0.667 4.835 4.170 -0.004 0.000 0.287 23 I C -0.716 175.071 176.117 -0.549 0.000 1.023 23 I CA -0.839 60.234 61.300 -0.378 0.000 1.083 23 I CB 1.832 39.708 38.000 -0.207 0.000 1.245 23 I HN 0.727 nan 8.210 nan 0.000 0.434 24 A N 6.416 129.038 122.820 -0.330 0.000 2.350 24 A HA 0.910 5.228 4.320 -0.004 0.000 0.324 24 A C -0.718 176.743 177.584 -0.204 0.000 1.118 24 A CA -0.562 51.287 52.037 -0.313 0.000 0.783 24 A CB 1.664 20.625 19.000 -0.066 0.000 1.236 24 A HN 0.607 nan 8.150 nan 0.000 0.457 25 V N -0.531 119.241 119.914 -0.236 0.000 2.841 25 V HA 0.963 5.081 4.120 -0.004 0.000 0.310 25 V C -0.014 176.006 176.094 -0.123 0.000 1.090 25 V CA -0.099 62.109 62.300 -0.153 0.000 0.930 25 V CB 1.462 33.242 31.823 -0.072 0.000 1.014 25 V HN 1.486 nan 8.190 nan 0.000 0.425 26 G N 2.178 110.747 108.800 -0.386 0.000 2.461 26 G HA2 0.710 4.668 3.960 -0.004 0.000 0.323 26 G HA3 0.710 4.668 3.960 -0.004 0.000 0.323 26 G C -1.943 172.671 174.900 -0.476 0.000 1.229 26 G CA -0.657 44.025 45.100 -0.696 0.000 0.941 26 G HN 0.690 nan 8.290 nan 0.000 0.477 27 Y N 0.474 120.793 120.300 0.033 0.000 2.462 27 Y HA 0.510 5.058 4.550 -0.004 0.000 0.346 27 Y C -0.104 176.054 175.900 0.429 0.000 0.976 27 Y CA -0.779 57.521 58.100 0.334 0.000 1.044 27 Y CB 2.908 41.531 38.460 0.271 0.000 1.230 27 Y HN 0.361 nan 8.280 nan 0.000 0.455 28 V N 4.523 124.765 119.914 0.546 0.000 2.357 28 V HA 0.282 4.400 4.120 -0.004 0.000 0.284 28 V C -0.210 176.102 176.094 0.362 0.000 1.018 28 V CA -0.682 61.808 62.300 0.317 0.000 0.841 28 V CB 0.763 32.644 31.823 0.097 0.000 0.991 28 V HN 0.983 nan 8.190 nan 0.000 0.437 29 D N 3.369 123.946 120.400 0.296 0.000 3.685 29 D HA -0.231 4.406 4.640 -0.004 0.000 0.152 29 D C 0.488 176.970 176.300 0.303 0.000 0.966 29 D CA 1.716 55.867 54.000 0.252 0.000 1.085 29 D CB -0.303 40.661 40.800 0.274 0.000 0.521 29 D HN 0.694 nan 8.370 nan 0.000 0.543 30 D N 0.786 121.384 120.400 0.331 0.000 2.395 30 D HA 0.132 4.770 4.640 -0.004 0.000 0.226 30 D C -0.241 176.478 176.300 0.699 0.000 1.146 30 D CA 0.459 54.702 54.000 0.404 0.000 0.830 30 D CB 0.197 41.084 40.800 0.145 0.000 0.958 30 D HN 0.057 nan 8.370 nan 0.000 0.501 31 T N 0.948 115.901 114.554 0.665 0.000 2.791 31 T HA 0.154 4.502 4.350 -0.004 0.000 0.288 31 T C 0.073 174.944 174.700 0.284 0.000 0.999 31 T CA -0.557 61.841 62.100 0.496 0.000 0.952 31 T CB 2.439 71.584 68.868 0.463 0.000 0.938 31 T HN -0.038 nan 8.240 nan 0.000 0.444 32 Q N 2.362 122.077 119.800 -0.143 0.000 2.337 32 Q HA 0.222 4.560 4.340 -0.004 0.000 0.270 32 Q C -0.094 175.785 176.000 -0.202 0.000 1.002 32 Q CA 0.088 55.501 55.803 -0.649 0.000 0.888 32 Q CB 0.321 28.599 28.738 -0.766 0.000 1.222 32 Q HN 0.833 nan 8.270 nan 0.000 0.400 33 F N 2.314 122.029 119.950 -0.392 0.000 2.819 33 F HA 0.298 4.823 4.527 -0.003 0.000 0.325 33 F C -0.449 175.175 175.800 -0.294 0.000 1.041 33 F CA -0.314 57.419 58.000 -0.446 0.000 1.184 33 F CB 0.311 38.914 39.000 -0.662 0.000 1.019 33 F HN 0.192 nan 8.300 nan 0.000 0.590 34 V N 0.599 120.042 119.914 -0.785 0.000 3.114 34 V HA 0.891 5.008 4.120 -0.004 0.000 0.308 34 V C -0.973 174.945 176.094 -0.293 0.000 1.168 34 V CA -1.162 60.890 62.300 -0.414 0.000 1.015 34 V CB 1.955 33.577 31.823 -0.336 0.000 1.050 34 V HN 0.605 nan 8.190 nan 0.000 0.433 35 R N 1.607 122.039 120.500 -0.114 0.000 2.710 35 R HA 0.840 5.178 4.340 -0.004 0.000 0.270 35 R C -2.112 174.234 176.300 0.077 0.000 1.021 35 R CA -0.620 55.437 56.100 -0.072 0.000 0.889 35 R CB 1.950 32.177 30.300 -0.122 0.000 1.243 35 R HN 0.937 nan 8.270 nan 0.000 0.464 36 F N 1.457 121.367 119.950 -0.067 0.000 2.561 36 F HA 0.483 5.008 4.527 -0.003 0.000 0.313 36 F C -1.600 174.182 175.800 -0.030 0.000 1.126 36 F CA -0.741 57.255 58.000 -0.008 0.000 0.918 36 F CB 2.360 41.406 39.000 0.077 0.000 1.199 36 F HN 0.705 nan 8.300 nan 0.000 0.444 37 D N 2.904 122.845 120.400 -0.764 0.000 2.549 37 D HA 0.175 4.813 4.640 -0.004 0.000 0.251 37 D C 0.719 176.543 176.300 -0.794 0.000 1.153 37 D CA 0.046 53.712 54.000 -0.556 0.000 0.861 37 D CB 2.098 42.708 40.800 -0.317 0.000 1.207 37 D HN 0.582 nan 8.370 nan 0.000 0.543 38 S N 2.647 118.097 115.700 -0.417 0.000 2.440 38 S HA -0.200 4.267 4.470 -0.004 0.000 0.240 38 S C 0.983 175.512 174.600 -0.118 0.000 1.014 38 S CA 1.048 59.172 58.200 -0.127 0.000 0.980 38 S CB 0.087 63.422 63.200 0.224 0.000 0.775 38 S HN 0.389 nan 8.310 nan 0.000 0.499 39 D N 1.686 122.004 120.400 -0.137 0.000 2.354 39 D HA 0.453 5.091 4.640 -0.004 0.000 0.209 39 D C 0.907 177.140 176.300 -0.111 0.000 1.015 39 D CA 0.644 54.591 54.000 -0.088 0.000 0.867 39 D CB 0.110 40.873 40.800 -0.062 0.000 0.933 39 D HN 0.609 nan 8.370 nan 0.000 0.520 40 A N 0.268 122.982 122.820 -0.177 0.000 2.296 40 A HA 0.570 4.888 4.320 -0.004 0.000 0.264 40 A C 1.572 179.085 177.584 -0.118 0.000 1.097 40 A CA 0.299 52.244 52.037 -0.154 0.000 0.811 40 A CB 0.516 19.398 19.000 -0.196 0.000 1.072 40 A HN 0.111 nan 8.150 nan 0.000 0.495 41 A N 0.302 123.069 122.820 -0.088 0.000 1.902 41 A HA -0.063 4.255 4.320 -0.004 0.000 0.217 41 A C 2.402 179.961 177.584 -0.043 0.000 1.181 41 A CA 2.451 54.455 52.037 -0.056 0.000 0.623 41 A CB -1.125 17.846 19.000 -0.050 0.000 0.818 41 A HN 1.664 nan 8.150 nan 0.000 0.443 42 S N -2.070 113.598 115.700 -0.053 0.000 2.428 42 S HA -0.110 4.358 4.470 -0.004 0.000 0.230 42 S C 0.837 175.459 174.600 0.037 0.000 1.014 42 S CA 1.080 59.268 58.200 -0.020 0.000 0.957 42 S CB -0.234 62.944 63.200 -0.038 0.000 0.784 42 S HN 0.507 nan 8.310 nan 0.000 0.499 43 Q N 0.284 120.112 119.800 0.047 0.000 2.461 43 Q HA -0.154 4.183 4.340 -0.004 0.000 0.273 43 Q C -0.477 175.753 176.000 0.384 0.000 1.163 43 Q CA 1.073 57.014 55.803 0.231 0.000 0.929 43 Q CB -1.725 27.123 28.738 0.183 0.000 1.334 43 Q HN 0.753 nan 8.270 nan 0.000 0.499 44 R N -0.683 120.005 120.500 0.314 0.000 2.837 44 R HA 0.586 4.923 4.340 -0.004 0.000 0.271 44 R C 0.070 176.605 176.300 0.392 0.000 0.993 44 R CA -1.265 55.012 56.100 0.295 0.000 0.931 44 R CB 0.981 31.358 30.300 0.128 0.000 1.206 44 R HN 0.085 nan 8.270 nan 0.000 0.474 45 M N 1.759 121.567 119.600 0.347 0.000 2.248 45 M HA 0.053 4.531 4.480 -0.004 0.000 0.345 45 M C -0.734 175.704 176.300 0.229 0.000 1.243 45 M CA 1.254 56.762 55.300 0.346 0.000 1.090 45 M CB 0.353 33.156 32.600 0.338 0.000 1.683 45 M HN 0.400 nan 8.290 nan 0.000 0.450 46 E N 6.137 126.401 120.200 0.106 0.000 2.288 46 E HA 0.522 4.870 4.350 -0.004 0.000 0.268 46 E C -2.546 173.972 176.600 -0.136 0.000 0.885 46 E CA -2.118 54.172 56.400 -0.184 0.000 0.767 46 E CB 1.552 31.160 29.700 -0.152 0.000 1.220 46 E HN 0.462 nan 8.360 nan 0.000 0.427 47 P HA 0.160 nan 4.420 nan 0.000 0.275 47 P C -0.280 176.937 177.300 -0.138 0.000 1.227 47 P CA -0.318 62.744 63.100 -0.063 0.000 0.781 47 P CB 1.013 32.640 31.700 -0.122 0.000 0.906 48 R N 0.611 121.016 120.500 -0.159 0.000 2.549 48 R HA 0.493 4.831 4.340 -0.004 0.000 0.361 48 R C 0.017 176.185 176.300 -0.220 0.000 0.969 48 R CA -0.263 55.722 56.100 -0.190 0.000 1.158 48 R CB 0.747 30.921 30.300 -0.210 0.000 1.456 48 R HN 0.562 nan 8.270 nan 0.000 0.540 49 A N 1.275 123.909 122.820 -0.309 0.000 2.475 49 A HA 0.607 4.925 4.320 -0.004 0.000 0.301 49 A C -2.094 175.240 177.584 -0.416 0.000 1.059 49 A CA -1.236 50.543 52.037 -0.430 0.000 0.710 49 A CB 1.917 20.428 19.000 -0.815 0.000 1.288 49 A HN -0.181 nan 8.150 nan 0.000 0.408 50 P HA -0.127 nan 4.420 nan 0.000 0.218 50 P C 1.303 178.574 177.300 -0.049 0.000 1.149 50 P CA 1.373 64.413 63.100 -0.100 0.000 0.817 50 P CB -0.149 31.552 31.700 0.002 0.000 0.785 51 W N -0.454 120.859 121.300 0.022 0.000 2.595 51 W HA 0.054 4.712 4.660 -0.003 0.000 0.257 51 W C 1.322 177.853 176.519 0.020 0.000 1.267 51 W CA -0.173 57.180 57.345 0.014 0.000 1.300 51 W CB -1.341 28.113 29.460 -0.011 0.000 1.120 51 W HN -0.130 nan 8.180 nan 0.000 0.618 52 I N 1.600 122.012 120.570 -0.264 0.000 3.228 52 I HA -0.042 4.126 4.170 -0.004 0.000 0.279 52 I C 2.179 178.386 176.117 0.150 0.000 1.221 52 I CA 0.988 62.209 61.300 -0.131 0.000 1.458 52 I CB -0.262 37.543 38.000 -0.324 0.000 1.105 52 I HN -0.154 nan 8.210 nan 0.000 0.445 53 E N 0.294 120.573 120.200 0.133 0.000 2.331 53 E HA -0.287 4.061 4.350 -0.004 0.000 0.199 53 E C 1.884 178.623 176.600 0.232 0.000 1.008 53 E CA 1.147 57.668 56.400 0.203 0.000 0.843 53 E CB -0.104 29.630 29.700 0.056 0.000 0.761 53 E HN 0.706 nan 8.360 nan 0.000 0.507 54 Q N 0.848 120.752 119.800 0.174 0.000 2.297 54 Q HA -0.031 4.306 4.340 -0.004 0.000 0.204 54 Q C 0.271 176.363 176.000 0.153 0.000 0.962 54 Q CA 0.481 56.374 55.803 0.151 0.000 0.879 54 Q CB 0.055 28.869 28.738 0.127 0.000 0.947 54 Q HN 0.034 nan 8.270 nan 0.000 0.462 55 E N 1.850 122.117 120.200 0.111 0.000 2.452 55 E HA 0.092 4.440 4.350 -0.004 0.000 0.261 55 E C 0.230 176.952 176.600 0.204 0.000 0.987 55 E CA 0.720 57.105 56.400 -0.024 0.000 0.926 55 E CB 0.707 30.016 29.700 -0.652 0.000 0.934 55 E HN 0.396 nan 8.360 nan 0.000 0.452 56 G N 2.929 111.843 108.800 0.190 0.000 2.563 56 G HA2 0.150 4.107 3.960 -0.004 0.000 0.283 56 G HA3 0.150 4.107 3.960 -0.004 0.000 0.283 56 G C -1.418 173.703 174.900 0.368 0.000 1.309 56 G CA -0.818 44.440 45.100 0.262 0.000 1.022 56 G HN 0.313 nan 8.290 nan 0.000 0.501 57 P HA -0.127 nan 4.420 nan 0.000 0.218 57 P C 1.341 178.797 177.300 0.261 0.000 1.148 57 P CA 0.920 64.211 63.100 0.318 0.000 0.822 57 P CB 0.261 32.081 31.700 0.201 0.000 0.784 58 E N -0.423 119.900 120.200 0.204 0.000 2.051 58 E HA -0.207 4.141 4.350 -0.004 0.000 0.192 58 E C 2.083 178.766 176.600 0.139 0.000 0.991 58 E CA 1.104 57.598 56.400 0.157 0.000 0.799 58 E CB -0.875 28.915 29.700 0.149 0.000 0.748 58 E HN 0.250 nan 8.360 nan 0.000 0.449 59 Y N -0.553 119.752 120.300 0.007 0.000 2.097 59 Y HA -0.258 4.290 4.550 -0.004 0.000 0.282 59 Y C 2.133 177.909 175.900 -0.205 0.000 1.152 59 Y CA 2.408 60.412 58.100 -0.160 0.000 1.136 59 Y CB -0.684 37.584 38.460 -0.321 0.000 0.975 59 Y HN 0.056 nan 8.280 nan 0.000 0.498 60 W N 0.552 121.966 121.300 0.191 0.000 2.409 60 W HA -0.115 4.543 4.660 -0.003 0.000 0.299 60 W C 2.159 178.673 176.519 -0.008 0.000 1.203 60 W CA 0.897 58.294 57.345 0.088 0.000 1.298 60 W CB -0.388 29.165 29.460 0.155 0.000 1.127 60 W HN 0.042 nan 8.180 nan 0.000 0.528 61 D N -0.359 120.173 120.400 0.220 0.000 2.104 61 D HA -0.147 4.491 4.640 -0.004 0.000 0.194 61 D C 2.400 178.712 176.300 0.021 0.000 0.994 61 D CA 1.919 55.987 54.000 0.114 0.000 0.830 61 D CB -1.114 39.746 40.800 0.100 0.000 0.959 61 D HN 0.192 nan 8.370 nan 0.000 0.452 62 G N 0.751 109.525 108.800 -0.042 0.000 2.402 62 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.216 62 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.216 62 G C 1.527 176.316 174.900 -0.184 0.000 1.162 62 G CA 0.464 45.500 45.100 -0.108 0.000 0.777 62 G HN 0.133 nan 8.290 nan 0.000 0.539 63 E N 0.597 120.615 120.200 -0.304 0.000 2.072 63 E HA -0.081 4.267 4.350 -0.004 0.000 0.191 63 E C 2.777 179.295 176.600 -0.138 0.000 0.985 63 E CA 1.244 57.461 56.400 -0.305 0.000 0.801 63 E CB -0.892 28.539 29.700 -0.448 0.000 0.750 63 E HN 0.314 nan 8.360 nan 0.000 0.452 64 T N 1.412 115.945 114.554 -0.035 0.000 2.684 64 T HA -0.207 4.141 4.350 -0.004 0.000 0.267 64 T C 1.945 176.591 174.700 -0.090 0.000 1.036 64 T CA 1.710 63.799 62.100 -0.018 0.000 1.148 64 T CB -0.164 68.748 68.868 0.073 0.000 0.863 64 T HN 0.184 nan 8.240 nan 0.000 0.436 65 R N 1.132 121.594 120.500 -0.064 0.000 2.080 65 R HA -0.131 4.207 4.340 -0.004 0.000 0.236 65 R C 2.330 178.580 176.300 -0.083 0.000 1.137 65 R CA 1.731 57.792 56.100 -0.065 0.000 0.943 65 R CB -0.126 30.148 30.300 -0.043 0.000 0.846 65 R HN 0.328 nan 8.270 nan 0.000 0.431 66 K N -0.217 120.130 120.400 -0.088 0.000 2.097 66 K HA -0.091 4.227 4.320 -0.004 0.000 0.206 66 K C 2.010 178.601 176.600 -0.015 0.000 1.049 66 K CA 1.256 57.518 56.287 -0.043 0.000 0.933 66 K CB -0.174 32.286 32.500 -0.066 0.000 0.717 66 K HN 0.084 nan 8.250 nan 0.000 0.442 67 V N 1.734 121.551 119.914 -0.162 0.000 2.515 67 V HA -0.226 3.892 4.120 -0.004 0.000 0.250 67 V C 1.725 177.642 176.094 -0.294 0.000 1.058 67 V CA 1.702 63.867 62.300 -0.225 0.000 1.064 67 V CB -0.168 31.492 31.823 -0.272 0.000 0.675 67 V HN 0.249 nan 8.190 nan 0.000 0.461 68 K N 0.079 120.273 120.400 -0.343 0.000 2.057 68 K HA -0.060 4.258 4.320 -0.004 0.000 0.206 68 K C 2.270 178.757 176.600 -0.189 0.000 1.050 68 K CA 1.357 57.465 56.287 -0.299 0.000 0.935 68 K CB -0.430 31.954 32.500 -0.193 0.000 0.715 68 K HN 0.527 nan 8.250 nan 0.000 0.439 69 A N 1.122 123.877 122.820 -0.109 0.000 1.908 69 A HA -0.228 4.090 4.320 -0.004 0.000 0.218 69 A C 1.726 179.244 177.584 -0.111 0.000 1.181 69 A CA 1.737 53.719 52.037 -0.091 0.000 0.627 69 A CB -0.770 18.194 19.000 -0.062 0.000 0.818 69 A HN 0.289 nan 8.150 nan 0.000 0.445 70 H N -0.843 118.105 119.070 -0.204 0.000 2.321 70 H HA -0.077 4.476 4.556 -0.004 0.000 0.300 70 H C 2.666 177.773 175.328 -0.367 0.000 1.087 70 H CA 1.661 57.601 56.048 -0.180 0.000 1.319 70 H CB -0.297 29.392 29.762 -0.122 0.000 1.379 70 H HN 0.508 nan 8.280 nan 0.000 0.501 71 S N -0.097 115.204 115.700 -0.664 0.000 2.359 71 S HA -0.307 4.161 4.470 -0.004 0.000 0.223 71 S C 2.248 176.579 174.600 -0.447 0.000 1.039 71 S CA 1.904 59.426 58.200 -1.129 0.000 1.042 71 S CB -0.214 62.562 63.200 -0.707 0.000 0.915 71 S HN 0.484 nan 8.310 nan 0.000 0.439 72 Q N 0.628 120.275 119.800 -0.256 0.000 2.061 72 Q HA -0.105 4.232 4.340 -0.004 0.000 0.204 72 Q C 2.053 177.976 176.000 -0.127 0.000 0.984 72 Q CA 2.757 58.472 55.803 -0.147 0.000 0.846 72 Q CB -1.274 27.395 28.738 -0.116 0.000 0.902 72 Q HN 0.558 nan 8.270 nan 0.000 0.421 73 T N -0.138 114.328 114.554 -0.148 0.000 2.635 73 T HA -0.202 4.146 4.350 -0.004 0.000 0.267 73 T C 1.399 176.001 174.700 -0.163 0.000 1.040 73 T CA 1.854 63.855 62.100 -0.165 0.000 1.156 73 T CB -0.558 68.174 68.868 -0.228 0.000 0.863 73 T HN 0.528 nan 8.240 nan 0.000 0.430 74 H N 0.532 119.548 119.070 -0.091 0.000 2.387 74 H HA 0.087 4.641 4.556 -0.004 0.000 0.299 74 H C 2.590 177.922 175.328 0.005 0.000 1.090 74 H CA 1.176 57.230 56.048 0.011 0.000 1.332 74 H CB -0.038 29.777 29.762 0.088 0.000 1.386 74 H HN 0.193 nan 8.280 nan 0.000 0.516 75 R N -0.140 120.387 120.500 0.046 0.000 2.083 75 R HA -0.130 4.207 4.340 -0.004 0.000 0.237 75 R C 2.204 178.504 176.300 0.000 0.000 1.137 75 R CA 1.610 57.726 56.100 0.028 0.000 0.951 75 R CB -0.429 29.864 30.300 -0.011 0.000 0.851 75 R HN 0.181 nan 8.270 nan 0.000 0.434 76 V N 1.170 121.061 119.914 -0.038 0.000 2.379 76 V HA -0.198 3.920 4.120 -0.004 0.000 0.245 76 V C 1.494 177.533 176.094 -0.091 0.000 1.044 76 V CA 1.785 64.047 62.300 -0.064 0.000 1.036 76 V CB -0.389 31.387 31.823 -0.077 0.000 0.664 76 V HN 0.250 nan 8.190 nan 0.000 0.453 77 D N 0.154 120.501 120.400 -0.089 0.000 2.144 77 D HA -0.128 4.510 4.640 -0.004 0.000 0.199 77 D C 2.097 178.316 176.300 -0.136 0.000 0.984 77 D CA 1.067 54.994 54.000 -0.123 0.000 0.834 77 D CB -0.266 40.505 40.800 -0.050 0.000 0.955 77 D HN 0.323 nan 8.370 nan 0.000 0.465 78 L N 0.283 121.487 121.223 -0.031 0.000 2.079 78 L HA -0.121 4.217 4.340 -0.004 0.000 0.210 78 L C 2.451 179.278 176.870 -0.072 0.000 1.081 78 L CA 1.512 56.352 54.840 -0.000 0.000 0.752 78 L CB -0.460 41.660 42.059 0.102 0.000 0.896 78 L HN 0.105 nan 8.230 nan 0.000 0.433 79 G N -1.448 107.298 108.800 -0.089 0.000 2.395 79 G HA2 -0.177 3.780 3.960 -0.004 0.000 0.214 79 G HA3 -0.177 3.780 3.960 -0.004 0.000 0.214 79 G C 1.536 176.318 174.900 -0.197 0.000 1.177 79 G CA 0.948 45.988 45.100 -0.101 0.000 0.794 79 G HN 0.270 nan 8.290 nan 0.000 0.532 80 T N 1.822 116.199 114.554 -0.295 0.000 2.624 80 T HA -0.155 4.193 4.350 -0.004 0.000 0.268 80 T C 2.414 176.662 174.700 -0.754 0.000 1.041 80 T CA 1.329 63.106 62.100 -0.538 0.000 1.159 80 T CB -0.328 68.175 68.868 -0.608 0.000 0.863 80 T HN 0.138 nan 8.240 nan 0.000 0.434 81 L N 0.371 121.204 121.223 -0.650 0.000 2.046 81 L HA -0.072 4.265 4.340 -0.004 0.000 0.208 81 L C 2.928 179.650 176.870 -0.247 0.000 1.077 81 L CA 1.311 55.780 54.840 -0.619 0.000 0.747 81 L CB -0.539 40.873 42.059 -1.078 0.000 0.896 81 L HN 0.160 nan 8.230 nan 0.000 0.432 82 R N 0.394 120.783 120.500 -0.184 0.000 2.096 82 R HA -0.192 4.146 4.340 -0.004 0.000 0.240 82 R C 2.173 178.476 176.300 0.004 0.000 1.139 82 R CA 1.863 57.936 56.100 -0.045 0.000 0.952 82 R CB -0.596 29.684 30.300 -0.033 0.000 0.854 82 R HN 0.437 nan 8.270 nan 0.000 0.436 83 G N -0.415 108.355 108.800 -0.051 0.000 2.402 83 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.216 83 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.216 83 G C 1.082 176.033 174.900 0.086 0.000 1.162 83 G CA 0.457 45.560 45.100 0.007 0.000 0.777 83 G HN 0.302 nan 8.290 nan 0.000 0.539 84 Y N -0.151 120.038 120.300 -0.185 0.000 2.274 84 Y HA -0.022 4.526 4.550 -0.004 0.000 0.290 84 Y C 1.942 177.597 175.900 -0.408 0.000 1.145 84 Y CA 0.090 57.987 58.100 -0.339 0.000 1.203 84 Y CB -0.549 37.606 38.460 -0.508 0.000 0.984 84 Y HN 0.326 nan 8.280 nan 0.000 0.533 85 Y N -0.536 119.841 120.300 0.128 0.000 2.485 85 Y HA 0.157 4.705 4.550 -0.004 0.000 0.260 85 Y C 0.459 176.399 175.900 0.068 0.000 1.173 85 Y CA -0.524 57.637 58.100 0.102 0.000 1.252 85 Y CB -0.777 37.768 38.460 0.142 0.000 1.123 85 Y HN 0.116 nan 8.280 nan 0.000 0.524 86 N N 0.721 119.509 118.700 0.148 0.000 2.740 86 N HA -0.241 4.496 4.740 -0.004 0.000 0.248 86 N C -0.572 175.004 175.510 0.110 0.000 1.062 86 N CA 0.301 53.411 53.050 0.102 0.000 0.704 86 N CB -0.906 37.629 38.487 0.080 0.000 0.968 86 N HN 0.488 nan 8.380 nan 0.000 0.547 87 Q N 0.298 120.167 119.800 0.116 0.000 2.227 87 Q HA 0.457 4.795 4.340 -0.004 0.000 0.245 87 Q C 0.412 176.472 176.000 0.101 0.000 0.926 87 Q CA -0.637 55.232 55.803 0.110 0.000 0.895 87 Q CB 1.258 30.034 28.738 0.063 0.000 1.230 87 Q HN 0.371 nan 8.270 nan 0.000 0.450 88 S N 0.754 116.526 115.700 0.120 0.000 2.600 88 S HA 0.064 4.532 4.470 -0.004 0.000 0.265 88 S C 0.532 175.205 174.600 0.123 0.000 1.325 88 S CA -0.429 57.832 58.200 0.102 0.000 1.002 88 S CB 0.759 64.011 63.200 0.086 0.000 0.921 88 S HN 0.647 nan 8.310 nan 0.000 0.554 89 E N 0.969 121.222 120.200 0.089 0.000 2.481 89 E HA 0.039 4.387 4.350 -0.004 0.000 0.195 89 E C 1.765 178.416 176.600 0.085 0.000 1.047 89 E CA 0.678 57.131 56.400 0.088 0.000 0.867 89 E CB -0.195 29.540 29.700 0.058 0.000 0.858 89 E HN 0.796 nan 8.360 nan 0.000 0.513 90 A N 1.549 124.414 122.820 0.076 0.000 2.169 90 A HA 0.145 4.463 4.320 -0.004 0.000 0.212 90 A C 1.337 178.943 177.584 0.037 0.000 1.153 90 A CA 0.650 52.717 52.037 0.050 0.000 0.756 90 A CB 0.012 19.035 19.000 0.037 0.000 0.813 90 A HN 0.162 nan 8.150 nan 0.000 0.471 91 G N -0.675 108.162 108.800 0.061 0.000 2.389 91 G HA2 0.435 4.393 3.960 -0.004 0.000 0.317 91 G HA3 0.435 4.393 3.960 -0.004 0.000 0.317 91 G C -0.236 174.587 174.900 -0.129 0.000 1.137 91 G CA 0.080 45.148 45.100 -0.053 0.000 0.870 91 G HN 0.173 nan 8.290 nan 0.000 0.496 92 S N 0.267 115.817 115.700 -0.249 0.000 2.537 92 S HA 0.549 5.017 4.470 -0.004 0.000 0.275 92 S C -0.488 173.820 174.600 -0.487 0.000 1.272 92 S CA -0.518 57.556 58.200 -0.210 0.000 1.050 92 S CB 0.274 63.405 63.200 -0.114 0.000 0.961 92 S HN 0.620 nan 8.310 nan 0.000 0.496 93 H N 0.772 119.853 119.070 0.018 0.000 2.928 93 H HA 0.508 5.062 4.556 -0.004 0.000 0.371 93 H C -0.681 174.660 175.328 0.020 0.000 1.186 93 H CA -0.678 55.356 56.048 -0.022 0.000 1.134 93 H CB 2.033 31.828 29.762 0.054 0.000 1.824 93 H HN 0.502 nan 8.280 nan 0.000 0.554 94 T N 1.828 116.427 114.554 0.076 0.000 2.824 94 T HA 0.469 4.817 4.350 -0.004 0.000 0.282 94 T C -0.677 174.117 174.700 0.158 0.000 0.993 94 T CA -0.695 61.456 62.100 0.085 0.000 0.967 94 T CB 1.207 70.080 68.868 0.009 0.000 0.960 94 T HN 0.178 nan 8.240 nan 0.000 0.441 95 V N 3.530 123.562 119.914 0.196 0.000 2.581 95 V HA 0.526 4.644 4.120 -0.004 0.000 0.303 95 V C -0.394 175.732 176.094 0.054 0.000 1.041 95 V CA -0.730 61.660 62.300 0.150 0.000 0.907 95 V CB 1.912 33.853 31.823 0.197 0.000 0.994 95 V HN 0.834 nan 8.190 nan 0.000 0.442 96 Q N 3.023 122.794 119.800 -0.048 0.000 2.397 96 Q HA 0.694 5.032 4.340 -0.004 0.000 0.275 96 Q C -0.910 175.061 176.000 -0.049 0.000 1.090 96 Q CA -0.768 55.036 55.803 0.003 0.000 0.809 96 Q CB 3.260 32.029 28.738 0.051 0.000 1.362 96 Q HN 0.642 nan 8.270 nan 0.000 0.431 97 R N 2.169 122.747 120.500 0.130 0.000 2.604 97 R HA 0.601 4.939 4.340 -0.004 0.000 0.281 97 R C -1.781 174.668 176.300 0.250 0.000 1.020 97 R CA -0.572 55.665 56.100 0.229 0.000 0.899 97 R CB 1.651 32.214 30.300 0.439 0.000 1.205 97 R HN 0.600 nan 8.270 nan 0.000 0.450 98 M N 5.252 124.924 119.600 0.119 0.000 2.326 98 M HA 0.345 4.823 4.480 -0.004 0.000 0.292 98 M C -2.110 174.223 176.300 0.056 0.000 1.081 98 M CA -0.648 54.608 55.300 -0.073 0.000 0.919 98 M CB 1.782 34.264 32.600 -0.197 0.000 1.634 98 M HN 0.702 nan 8.290 nan 0.000 0.451 99 Y N 1.755 122.124 120.300 0.115 0.000 2.588 99 Y HA 0.964 5.512 4.550 -0.004 0.000 0.343 99 Y C -0.398 175.692 175.900 0.318 0.000 1.065 99 Y CA -0.511 57.754 58.100 0.275 0.000 1.038 99 Y CB 1.254 39.990 38.460 0.460 0.000 1.297 99 Y HN 0.961 nan 8.280 nan 0.000 0.467 100 G N -0.619 108.597 108.800 0.694 0.000 2.333 100 G HA2 0.462 4.419 3.960 -0.004 0.000 0.288 100 G HA3 0.462 4.419 3.960 -0.004 0.000 0.288 100 G C -1.691 173.533 174.900 0.540 0.000 1.286 100 G CA -0.435 45.016 45.100 0.584 0.000 0.865 100 G HN 1.632 nan 8.290 nan 0.000 0.506 101 c N -0.819 118.030 118.600 0.414 0.000 2.797 101 c HA 0.891 5.459 4.570 -0.004 0.000 0.306 101 c C -1.371 172.867 174.090 0.247 0.000 1.207 101 c CA -1.219 55.320 56.329 0.350 0.000 1.507 101 c CB 1.651 44.352 42.510 0.318 0.000 2.028 101 c HN 0.727 nan 8.230 nan 0.000 0.475 102 D N 1.256 121.738 120.400 0.137 0.000 2.248 102 D HA 0.664 5.301 4.640 -0.004 0.000 0.246 102 D C -0.051 176.222 176.300 -0.045 0.000 1.027 102 D CA -0.099 53.938 54.000 0.063 0.000 0.853 102 D CB 2.133 42.973 40.800 0.067 0.000 1.243 102 D HN 0.923 nan 8.370 nan 0.000 0.462 103 V N -1.447 118.478 119.914 0.019 0.000 2.960 103 V HA 0.963 5.081 4.120 -0.004 0.000 0.315 103 V C 0.607 176.741 176.094 0.065 0.000 1.087 103 V CA -0.717 61.609 62.300 0.043 0.000 0.982 103 V CB 1.523 33.405 31.823 0.099 0.000 1.039 103 V HN 0.505 nan 8.190 nan 0.000 0.437 104 G N 1.103 109.957 108.800 0.089 0.000 2.494 104 G HA2 0.383 4.341 3.960 -0.004 0.000 0.270 104 G HA3 0.383 4.341 3.960 -0.004 0.000 0.270 104 G C 0.924 175.944 174.900 0.201 0.000 1.423 104 G CA 0.102 45.258 45.100 0.093 0.000 1.055 104 G HN 1.459 nan 8.290 nan 0.000 0.536 105 S N -0.580 115.208 115.700 0.147 0.000 2.522 105 S HA -0.060 4.407 4.470 -0.004 0.000 0.227 105 S C 1.108 175.801 174.600 0.156 0.000 0.986 105 S CA 1.241 59.550 58.200 0.181 0.000 0.929 105 S CB -0.027 63.217 63.200 0.074 0.000 0.769 105 S HN 0.623 nan 8.310 nan 0.000 0.529 106 D N -1.226 119.256 120.400 0.137 0.000 2.340 106 D HA 0.029 4.667 4.640 -0.004 0.000 0.217 106 D C -0.181 176.234 176.300 0.191 0.000 1.081 106 D CA -0.512 53.523 54.000 0.057 0.000 0.842 106 D CB -0.718 40.106 40.800 0.040 0.000 0.934 106 D HN 0.327 nan 8.370 nan 0.000 0.511 107 W N 1.177 122.511 121.300 0.056 0.000 3.520 107 W HA -0.257 4.401 4.660 -0.004 0.000 0.305 107 W C -0.416 176.137 176.519 0.057 0.000 1.150 107 W CA -0.458 56.924 57.345 0.061 0.000 0.656 107 W CB -2.583 26.897 29.460 0.032 0.000 2.198 107 W HN 0.136 nan 8.180 nan 0.000 1.417 108 R N 0.263 120.913 120.500 0.251 0.000 2.486 108 R HA 0.471 4.809 4.340 -0.004 0.000 0.286 108 R C 0.254 176.665 176.300 0.185 0.000 0.999 108 R CA -1.218 54.997 56.100 0.193 0.000 0.993 108 R CB 0.712 31.099 30.300 0.144 0.000 1.084 108 R HN -0.122 nan 8.270 nan 0.000 0.487 109 F N 2.518 122.503 119.950 0.057 0.000 2.604 109 F HA -0.157 4.367 4.527 -0.004 0.000 0.393 109 F C 0.437 176.259 175.800 0.036 0.000 1.043 109 F CA 0.314 58.338 58.000 0.040 0.000 1.227 109 F CB 0.476 39.487 39.000 0.018 0.000 1.016 109 F HN 0.401 nan 8.300 nan 0.000 0.556 110 L N 5.828 126.625 121.223 -0.710 0.000 2.433 110 L HA 0.368 4.706 4.340 -0.004 0.000 0.200 110 L C 0.264 176.579 176.870 -0.926 0.000 1.059 110 L CA 1.088 55.592 54.840 -0.560 0.000 0.835 110 L CB -0.363 41.535 42.059 -0.269 0.000 1.076 110 L HN 0.812 nan 8.230 nan 0.000 0.481 111 R N -2.023 117.724 120.500 -1.255 0.000 2.728 111 R HA 0.586 4.924 4.340 -0.004 0.000 0.274 111 R C -0.988 174.989 176.300 -0.539 0.000 1.032 111 R CA -0.463 55.086 56.100 -0.918 0.000 0.866 111 R CB 0.507 30.513 30.300 -0.490 0.000 1.263 111 R HN -0.013 nan 8.270 nan 0.000 0.475 112 G N 0.673 109.389 108.800 -0.141 0.000 2.481 112 G HA2 0.697 4.655 3.960 -0.004 0.000 0.315 112 G HA3 0.697 4.655 3.960 -0.004 0.000 0.315 112 G C -1.862 172.925 174.900 -0.189 0.000 1.231 112 G CA -0.729 44.430 45.100 0.097 0.000 0.968 112 G HN 0.366 nan 8.290 nan 0.000 0.482 113 Y N -0.739 119.711 120.300 0.250 0.000 2.457 113 Y HA 0.569 5.117 4.550 -0.004 0.000 0.343 113 Y C -0.383 175.735 175.900 0.364 0.000 0.994 113 Y CA -0.840 57.407 58.100 0.245 0.000 1.031 113 Y CB 2.871 41.447 38.460 0.193 0.000 1.246 113 Y HN 0.782 nan 8.280 nan 0.000 0.449 114 H N 1.854 121.169 119.070 0.409 0.000 3.224 114 H HA 0.478 5.032 4.556 -0.004 0.000 0.331 114 H C -1.613 174.004 175.328 0.481 0.000 1.002 114 H CA -0.379 55.944 56.048 0.458 0.000 1.473 114 H CB 0.994 30.984 29.762 0.381 0.000 1.830 114 H HN 0.744 nan 8.280 nan 0.000 0.485 115 Q N 3.812 123.747 119.800 0.224 0.000 2.375 115 Q HA 0.323 4.661 4.340 -0.004 0.000 0.271 115 Q C -1.706 174.512 176.000 0.363 0.000 1.074 115 Q CA -1.116 54.897 55.803 0.350 0.000 0.808 115 Q CB 3.339 32.245 28.738 0.280 0.000 1.327 115 Q HN 0.611 nan 8.270 nan 0.000 0.441 116 Y N 0.269 120.776 120.300 0.345 0.000 2.457 116 Y HA 0.706 5.254 4.550 -0.004 0.000 0.343 116 Y C -1.605 174.514 175.900 0.365 0.000 0.994 116 Y CA -0.633 57.690 58.100 0.371 0.000 1.031 116 Y CB 1.751 40.502 38.460 0.485 0.000 1.246 116 Y HN 0.728 nan 8.280 nan 0.000 0.449 117 A N 4.456 127.423 122.820 0.246 0.000 2.435 117 A HA 0.631 4.949 4.320 -0.004 0.000 0.304 117 A C -2.591 175.149 177.584 0.260 0.000 1.064 117 A CA -0.572 51.647 52.037 0.303 0.000 0.727 117 A CB 1.133 20.248 19.000 0.192 0.000 1.284 117 A HN 0.669 nan 8.150 nan 0.000 0.415 118 Y N 1.458 121.859 120.300 0.169 0.000 2.341 118 Y HA 0.424 4.972 4.550 -0.004 0.000 0.338 118 Y C -0.207 175.718 175.900 0.041 0.000 0.965 118 Y CA -1.015 57.125 58.100 0.067 0.000 1.108 118 Y CB 1.026 39.502 38.460 0.026 0.000 1.180 118 Y HN 0.884 nan 8.280 nan 0.000 0.458 119 D N 4.609 124.810 120.400 -0.332 0.000 2.686 119 D HA -0.186 4.452 4.640 -0.004 0.000 0.235 119 D C 1.150 177.381 176.300 -0.115 0.000 1.160 119 D CA 1.873 55.695 54.000 -0.295 0.000 0.645 119 D CB -1.133 39.387 40.800 -0.465 0.000 1.039 119 D HN 1.236 nan 8.370 nan 0.000 0.423 120 G N -0.377 108.404 108.800 -0.032 0.000 2.179 120 G HA2 -0.337 3.620 3.960 -0.004 0.000 0.260 120 G HA3 -0.337 3.620 3.960 -0.004 0.000 0.260 120 G C 0.191 175.113 174.900 0.038 0.000 0.977 120 G CA 0.826 45.928 45.100 0.003 0.000 0.641 120 G HN 0.723 nan 8.290 nan 0.000 0.533 121 K N 0.184 120.625 120.400 0.068 0.000 2.375 121 K HA 0.588 4.905 4.320 -0.004 0.000 0.249 121 K C -1.246 175.468 176.600 0.190 0.000 0.942 121 K CA -1.127 55.225 56.287 0.108 0.000 0.806 121 K CB 1.871 34.422 32.500 0.086 0.000 1.227 121 K HN -0.112 nan 8.250 nan 0.000 0.430 122 D N 1.660 122.174 120.400 0.189 0.000 2.658 122 D HA -0.116 4.522 4.640 -0.004 0.000 0.230 122 D C -0.057 176.440 176.300 0.328 0.000 1.118 122 D CA 0.655 54.801 54.000 0.244 0.000 0.848 122 D CB 0.177 41.088 40.800 0.184 0.000 1.160 122 D HN 0.565 nan 8.370 nan 0.000 0.497 123 Y N 3.113 123.580 120.300 0.279 0.000 2.453 123 Y HA 0.384 4.931 4.550 -0.004 0.000 0.273 123 Y C 0.323 176.337 175.900 0.189 0.000 1.130 123 Y CA 0.145 58.410 58.100 0.275 0.000 1.271 123 Y CB 0.557 39.262 38.460 0.407 0.000 1.253 123 Y HN 0.432 nan 8.280 nan 0.000 0.512 124 I N 0.651 121.380 120.570 0.266 0.000 2.802 124 I HA 0.665 4.833 4.170 -0.004 0.000 0.298 124 I C -1.802 174.595 176.117 0.467 0.000 1.176 124 I CA -1.058 60.340 61.300 0.164 0.000 1.025 124 I CB 2.094 40.004 38.000 -0.150 0.000 1.243 124 I HN 0.195 nan 8.210 nan 0.000 0.424 125 A N 6.042 129.172 122.820 0.518 0.000 2.520 125 A HA 0.636 4.954 4.320 -0.004 0.000 0.298 125 A C -1.709 176.201 177.584 0.544 0.000 1.051 125 A CA -0.514 51.860 52.037 0.562 0.000 0.690 125 A CB 1.608 20.828 19.000 0.367 0.000 1.281 125 A HN 0.596 nan 8.150 nan 0.000 0.402 126 L N 1.665 123.123 121.223 0.391 0.000 2.416 126 L HA 0.297 4.634 4.340 -0.004 0.000 0.272 126 L C 0.547 177.412 176.870 -0.008 0.000 1.161 126 L CA 0.664 55.430 54.840 -0.123 0.000 0.845 126 L CB 0.214 42.155 42.059 -0.196 0.000 1.119 126 L HN 0.724 nan 8.230 nan 0.000 0.464 127 K N 2.984 123.325 120.400 -0.098 0.000 2.102 127 K HA 0.082 4.400 4.320 -0.004 0.000 0.244 127 K C 0.810 177.379 176.600 -0.051 0.000 1.021 127 K CA -0.389 55.880 56.287 -0.029 0.000 0.913 127 K CB 0.644 33.129 32.500 -0.025 0.000 1.062 127 K HN 0.660 nan 8.250 nan 0.000 0.485 128 E N 1.245 121.425 120.200 -0.034 0.000 2.153 128 E HA -0.226 4.122 4.350 -0.004 0.000 0.194 128 E C 0.972 177.552 176.600 -0.033 0.000 0.988 128 E CA 1.705 58.071 56.400 -0.056 0.000 0.811 128 E CB 0.090 29.758 29.700 -0.053 0.000 0.746 128 E HN 0.593 nan 8.360 nan 0.000 0.466 129 D N 0.166 120.547 120.400 -0.032 0.000 2.350 129 D HA -0.192 4.445 4.640 -0.004 0.000 0.216 129 D C 1.157 177.429 176.300 -0.048 0.000 0.968 129 D CA 0.514 54.499 54.000 -0.025 0.000 0.894 129 D CB -0.382 40.403 40.800 -0.025 0.000 0.909 129 D HN 0.378 nan 8.370 nan 0.000 0.520 130 L N -1.840 119.332 121.223 -0.085 0.000 4.232 130 L HA -0.305 4.032 4.340 -0.004 0.000 0.415 130 L C 0.963 177.720 176.870 -0.189 0.000 1.168 130 L CA 0.735 55.495 54.840 -0.134 0.000 0.966 130 L CB -1.484 40.536 42.059 -0.064 0.000 2.052 130 L HN 0.185 nan 8.230 nan 0.000 0.887 131 R N -1.177 119.212 120.500 -0.185 0.000 2.453 131 R HA 0.235 4.573 4.340 -0.004 0.000 0.233 131 R C 0.685 176.871 176.300 -0.190 0.000 0.895 131 R CA 0.752 56.761 56.100 -0.151 0.000 1.028 131 R CB 0.939 31.198 30.300 -0.068 0.000 1.255 131 R HN 0.448 nan 8.270 nan 0.000 0.571 132 S N -1.048 114.498 115.700 -0.257 0.000 2.661 132 S HA 0.582 5.050 4.470 -0.004 0.000 0.285 132 S C -1.537 172.879 174.600 -0.307 0.000 1.138 132 S CA -1.003 57.084 58.200 -0.188 0.000 0.855 132 S CB 1.351 64.546 63.200 -0.009 0.000 1.136 132 S HN 0.196 nan 8.310 nan 0.000 0.484 133 W N 0.362 121.713 121.300 0.085 0.000 2.666 133 W HA 0.572 5.230 4.660 -0.003 0.000 0.334 133 W C -0.513 176.041 176.519 0.057 0.000 1.051 133 W CA -0.566 56.835 57.345 0.094 0.000 1.224 133 W CB 2.134 31.652 29.460 0.096 0.000 1.405 133 W HN 0.580 nan 8.180 nan 0.000 0.513 134 T N 2.822 117.563 114.554 0.312 0.000 2.753 134 T HA 0.542 4.890 4.350 -0.004 0.000 0.297 134 T C -0.032 174.746 174.700 0.130 0.000 0.981 134 T CA -0.418 61.791 62.100 0.182 0.000 0.956 134 T CB 0.461 69.419 68.868 0.150 0.000 0.936 134 T HN 0.479 nan 8.240 nan 0.000 0.463 135 A N 2.538 125.376 122.820 0.029 0.000 2.276 135 A HA 0.689 5.007 4.320 -0.004 0.000 0.300 135 A C 1.455 178.989 177.584 -0.083 0.000 1.235 135 A CA -0.528 51.440 52.037 -0.115 0.000 0.867 135 A CB 0.249 19.121 19.000 -0.212 0.000 1.137 135 A HN 0.952 nan 8.150 nan 0.000 0.527 136 A N 2.428 125.191 122.820 -0.096 0.000 1.969 136 A HA 0.205 4.523 4.320 -0.004 0.000 0.218 136 A C 0.848 178.429 177.584 -0.005 0.000 1.169 136 A CA 1.829 53.863 52.037 -0.006 0.000 0.635 136 A CB -0.328 18.710 19.000 0.063 0.000 0.810 136 A HN 0.943 nan 8.150 nan 0.000 0.445 137 D N -4.700 115.665 120.400 -0.057 0.000 2.812 137 D HA 0.287 4.924 4.640 -0.004 0.000 0.318 137 D C 0.466 176.712 176.300 -0.089 0.000 1.234 137 D CA -0.435 53.556 54.000 -0.016 0.000 0.989 137 D CB -0.104 40.754 40.800 0.096 0.000 1.442 137 D HN -0.136 nan 8.370 nan 0.000 0.537 138 M N 0.834 120.396 119.600 -0.063 0.000 2.117 138 M HA 0.131 4.609 4.480 -0.004 0.000 0.262 138 M C 1.813 177.985 176.300 -0.213 0.000 1.065 138 M CA 2.601 57.830 55.300 -0.119 0.000 1.114 138 M CB -1.210 31.340 32.600 -0.083 0.000 1.361 138 M HN 0.591 nan 8.290 nan 0.000 0.408 139 A N -0.373 122.319 122.820 -0.213 0.000 1.908 139 A HA 0.029 4.347 4.320 -0.004 0.000 0.218 139 A C 2.333 179.716 177.584 -0.334 0.000 1.181 139 A CA 2.083 53.915 52.037 -0.341 0.000 0.627 139 A CB -1.404 17.361 19.000 -0.392 0.000 0.818 139 A HN 0.648 nan 8.150 nan 0.000 0.445 140 A N -0.838 121.733 122.820 -0.414 0.000 2.067 140 A HA -0.122 4.196 4.320 -0.004 0.000 0.219 140 A C 2.017 179.252 177.584 -0.582 0.000 1.158 140 A CA 1.355 52.922 52.037 -0.784 0.000 0.661 140 A CB -0.448 17.870 19.000 -1.137 0.000 0.801 140 A HN 0.682 nan 8.150 nan 0.000 0.452 141 Q N -0.813 118.712 119.800 -0.458 0.000 2.124 141 Q HA -0.125 4.213 4.340 -0.004 0.000 0.202 141 Q C 2.059 177.643 176.000 -0.693 0.000 0.977 141 Q CA 1.805 57.291 55.803 -0.529 0.000 0.850 141 Q CB -0.452 28.075 28.738 -0.352 0.000 0.901 141 Q HN 0.644 nan 8.270 nan 0.000 0.429 142 T N 0.627 114.880 114.554 -0.503 0.000 2.635 142 T HA -0.188 4.160 4.350 -0.004 0.000 0.267 142 T C 1.960 176.406 174.700 -0.423 0.000 1.040 142 T CA 1.912 63.756 62.100 -0.426 0.000 1.156 142 T CB -0.529 68.039 68.868 -0.501 0.000 0.863 142 T HN 0.367 nan 8.240 nan 0.000 0.430 143 T N 1.596 115.864 114.554 -0.477 0.000 2.720 143 T HA -0.120 4.227 4.350 -0.004 0.000 0.268 143 T C 1.953 176.152 174.700 -0.836 0.000 1.037 143 T CA 1.502 63.177 62.100 -0.708 0.000 1.144 143 T CB -0.240 68.150 68.868 -0.797 0.000 0.864 143 T HN 0.432 nan 8.240 nan 0.000 0.444 144 K N 0.368 120.338 120.400 -0.717 0.000 2.044 144 K HA -0.212 4.106 4.320 -0.004 0.000 0.210 144 K C 2.093 178.517 176.600 -0.294 0.000 1.049 144 K CA 1.826 57.779 56.287 -0.556 0.000 0.927 144 K CB -0.219 32.028 32.500 -0.421 0.000 0.713 144 K HN 0.615 nan 8.250 nan 0.000 0.443 145 H N -0.402 118.554 119.070 -0.191 0.000 2.395 145 H HA -0.007 4.546 4.556 -0.004 0.000 0.299 145 H C 2.022 177.290 175.328 -0.099 0.000 1.070 145 H CA 1.109 57.091 56.048 -0.111 0.000 1.356 145 H CB 0.186 29.888 29.762 -0.100 0.000 1.401 145 H HN 0.175 nan 8.280 nan 0.000 0.524 146 K N 0.286 120.660 120.400 -0.043 0.000 2.009 146 K HA -0.182 4.135 4.320 -0.004 0.000 0.210 146 K C 1.704 178.357 176.600 0.088 0.000 1.049 146 K CA 1.424 57.702 56.287 -0.014 0.000 0.929 146 K CB -0.092 32.368 32.500 -0.066 0.000 0.714 146 K HN 0.305 nan 8.250 nan 0.000 0.440 147 W N 1.823 122.972 121.300 -0.251 0.000 2.402 147 W HA -0.074 4.584 4.660 -0.003 0.000 0.286 147 W C 1.780 178.228 176.519 -0.119 0.000 1.221 147 W CA 0.626 57.801 57.345 -0.282 0.000 1.257 147 W CB -0.647 28.426 29.460 -0.646 0.000 1.120 147 W HN 0.233 nan 8.180 nan 0.000 0.551 148 E N -0.194 120.091 120.200 0.141 0.000 2.077 148 E HA -0.148 4.200 4.350 -0.004 0.000 0.193 148 E C 2.256 178.771 176.600 -0.141 0.000 0.989 148 E CA 1.612 58.082 56.400 0.117 0.000 0.800 148 E CB -0.414 29.378 29.700 0.154 0.000 0.746 148 E HN 0.117 nan 8.360 nan 0.000 0.452 149 A N 0.432 123.172 122.820 -0.133 0.000 2.167 149 A HA 0.173 4.491 4.320 -0.004 0.000 0.214 149 A C 1.967 179.346 177.584 -0.341 0.000 1.151 149 A CA 1.083 52.978 52.037 -0.237 0.000 0.735 149 A CB 0.035 18.986 19.000 -0.082 0.000 0.802 149 A HN 0.236 nan 8.150 nan 0.000 0.467 150 A N -1.977 120.701 122.820 -0.237 0.000 2.390 150 A HA 0.342 4.660 4.320 -0.004 0.000 0.232 150 A C 0.593 178.150 177.584 -0.044 0.000 1.233 150 A CA 0.230 52.206 52.037 -0.102 0.000 0.907 150 A CB -0.335 18.651 19.000 -0.023 0.000 0.967 150 A HN 0.546 nan 8.150 nan 0.000 0.512 151 H N -1.353 117.754 119.070 0.062 0.000 2.820 151 H HA -0.151 4.403 4.556 -0.003 0.000 0.295 151 H C 1.252 176.597 175.328 0.029 0.000 1.187 151 H CA 0.696 56.779 56.048 0.058 0.000 1.144 151 H CB -2.195 27.580 29.762 0.022 0.000 1.354 151 H HN 0.308 nan 8.280 nan 0.000 0.395 152 V N -0.083 119.873 119.914 0.070 0.000 2.469 152 V HA -0.284 3.834 4.120 -0.004 0.000 0.251 152 V C 2.669 178.803 176.094 0.066 0.000 1.064 152 V CA 2.125 64.392 62.300 -0.055 0.000 1.066 152 V CB -0.622 30.967 31.823 -0.391 0.000 0.667 152 V HN 0.703 nan 8.190 nan 0.000 0.461 153 A N -0.274 122.682 122.820 0.228 0.000 1.969 153 A HA -0.198 4.120 4.320 -0.004 0.000 0.218 153 A C 2.137 179.700 177.584 -0.035 0.000 1.169 153 A CA 1.704 53.746 52.037 0.008 0.000 0.635 153 A CB -0.393 18.527 19.000 -0.133 0.000 0.810 153 A HN 0.544 nan 8.150 nan 0.000 0.445 154 E N -0.224 119.993 120.200 0.028 0.000 2.077 154 E HA -0.188 4.160 4.350 -0.004 0.000 0.193 154 E C 2.230 178.817 176.600 -0.021 0.000 0.989 154 E CA 1.605 58.008 56.400 0.005 0.000 0.800 154 E CB -0.200 29.521 29.700 0.035 0.000 0.746 154 E HN 0.739 nan 8.360 nan 0.000 0.452 155 Q N -0.104 119.680 119.800 -0.028 0.000 2.046 155 Q HA -0.062 4.276 4.340 -0.004 0.000 0.200 155 Q C 2.200 178.171 176.000 -0.048 0.000 0.975 155 Q CA 0.993 56.767 55.803 -0.049 0.000 0.836 155 Q CB -0.064 28.622 28.738 -0.085 0.000 0.896 155 Q HN 0.250 nan 8.270 nan 0.000 0.428 156 L N 0.233 121.403 121.223 -0.088 0.000 2.012 156 L HA -0.238 4.099 4.340 -0.004 0.000 0.210 156 L C 2.661 179.540 176.870 0.015 0.000 1.073 156 L CA 1.407 56.206 54.840 -0.070 0.000 0.748 156 L CB -0.437 41.525 42.059 -0.161 0.000 0.891 156 L HN 0.228 nan 8.230 nan 0.000 0.431 157 R N 0.268 120.745 120.500 -0.037 0.000 2.091 157 R HA -0.216 4.122 4.340 -0.004 0.000 0.238 157 R C 2.271 178.539 176.300 -0.055 0.000 1.136 157 R CA 1.632 57.700 56.100 -0.053 0.000 0.959 157 R CB -0.266 29.985 30.300 -0.082 0.000 0.856 157 R HN 0.362 nan 8.270 nan 0.000 0.437 158 A N 0.091 122.895 122.820 -0.027 0.000 1.902 158 A HA -0.221 4.097 4.320 -0.004 0.000 0.217 158 A C 2.016 179.614 177.584 0.024 0.000 1.181 158 A CA 1.368 53.392 52.037 -0.021 0.000 0.623 158 A CB -0.875 18.122 19.000 -0.006 0.000 0.818 158 A HN 0.642 nan 8.150 nan 0.000 0.443 159 Y N 0.479 120.758 120.300 -0.035 0.000 2.114 159 Y HA -0.165 4.383 4.550 -0.003 0.000 0.284 159 Y C 1.958 177.892 175.900 0.057 0.000 1.143 159 Y CA 2.013 60.120 58.100 0.013 0.000 1.135 159 Y CB -0.350 38.097 38.460 -0.021 0.000 0.980 159 Y HN 0.200 nan 8.280 nan 0.000 0.499 160 L N -0.028 121.198 121.223 0.005 0.000 2.056 160 L HA -0.176 4.161 4.340 -0.004 0.000 0.207 160 L C 2.226 179.073 176.870 -0.038 0.000 1.078 160 L CA 1.735 56.586 54.840 0.019 0.000 0.749 160 L CB -0.452 41.730 42.059 0.206 0.000 0.901 160 L HN 0.258 nan 8.230 nan 0.000 0.433 161 E N -0.780 119.278 120.200 -0.237 0.000 2.435 161 E HA -0.021 4.327 4.350 -0.004 0.000 0.195 161 E C 1.526 177.950 176.600 -0.292 0.000 1.029 161 E CA 0.482 56.539 56.400 -0.573 0.000 0.865 161 E CB 0.279 29.548 29.700 -0.719 0.000 0.833 161 E HN 0.531 nan 8.360 nan 0.000 0.510 162 G N -0.040 108.656 108.800 -0.174 0.000 2.446 162 G HA2 -0.130 3.827 3.960 -0.004 0.000 0.202 162 G HA3 -0.130 3.827 3.960 -0.004 0.000 0.202 162 G C 1.313 176.168 174.900 -0.075 0.000 1.842 162 G CA 0.557 45.594 45.100 -0.106 0.000 0.703 162 G HN 0.206 nan 8.290 nan 0.000 0.731 163 T N -0.616 113.907 114.554 -0.053 0.000 2.759 163 T HA -0.211 4.137 4.350 -0.004 0.000 0.269 163 T C 2.320 177.046 174.700 0.044 0.000 1.042 163 T CA 2.389 64.532 62.100 0.070 0.000 1.140 163 T CB -0.908 68.117 68.868 0.262 0.000 0.864 163 T HN 0.331 nan 8.240 nan 0.000 0.455 164 c N 1.423 119.801 118.600 -0.371 0.000 2.393 164 c HA -0.064 4.504 4.570 -0.004 0.000 0.276 164 c C 2.890 177.000 174.090 0.033 0.000 1.215 164 c CA 1.478 57.669 56.329 -0.231 0.000 1.743 164 c CB -1.431 40.864 42.510 -0.357 0.000 2.044 164 c HN 0.660 nan 8.230 nan 0.000 0.464 165 V N -0.531 119.396 119.914 0.021 0.000 2.427 165 V HA -0.129 3.989 4.120 -0.004 0.000 0.248 165 V C 2.188 178.267 176.094 -0.026 0.000 1.051 165 V CA 2.375 64.704 62.300 0.048 0.000 1.048 165 V CB -1.208 30.682 31.823 0.112 0.000 0.666 165 V HN 0.616 nan 8.190 nan 0.000 0.456 166 E N -0.169 119.996 120.200 -0.058 0.000 2.077 166 E HA -0.194 4.154 4.350 -0.004 0.000 0.193 166 E C 1.856 178.270 176.600 -0.309 0.000 0.989 166 E CA 2.033 58.327 56.400 -0.176 0.000 0.800 166 E CB -0.303 29.269 29.700 -0.213 0.000 0.746 166 E HN 0.788 nan 8.360 nan 0.000 0.452 167 W N 0.574 121.749 121.300 -0.208 0.000 2.388 167 W HA -0.098 4.561 4.660 -0.002 0.000 0.294 167 W C 2.163 178.285 176.519 -0.661 0.000 1.212 167 W CA 0.079 57.159 57.345 -0.443 0.000 1.271 167 W CB -0.384 28.906 29.460 -0.282 0.000 1.126 167 W HN 0.122 nan 8.180 nan 0.000 0.535 168 L N 1.264 122.415 121.223 -0.120 0.000 2.012 168 L HA -0.194 4.144 4.340 -0.004 0.000 0.210 168 L C 2.313 178.966 176.870 -0.362 0.000 1.073 168 L CA 1.945 56.694 54.840 -0.151 0.000 0.748 168 L CB -0.938 41.083 42.059 -0.063 0.000 0.891 168 L HN -0.050 nan 8.230 nan 0.000 0.431 169 R N -0.812 119.470 120.500 -0.364 0.000 2.091 169 R HA -0.201 4.137 4.340 -0.004 0.000 0.238 169 R C 2.445 178.543 176.300 -0.337 0.000 1.136 169 R CA 1.706 57.543 56.100 -0.438 0.000 0.959 169 R CB -0.538 29.687 30.300 -0.125 0.000 0.856 169 R HN 0.420 nan 8.270 nan 0.000 0.437 170 R N 0.226 120.532 120.500 -0.323 0.000 2.083 170 R HA -0.191 4.147 4.340 -0.004 0.000 0.237 170 R C 1.847 178.050 176.300 -0.162 0.000 1.137 170 R CA 1.656 57.593 56.100 -0.272 0.000 0.951 170 R CB -0.244 29.805 30.300 -0.418 0.000 0.851 170 R HN 0.191 nan 8.270 nan 0.000 0.434 171 Y N 0.963 121.159 120.300 -0.174 0.000 2.181 171 Y HA -0.159 4.390 4.550 -0.003 0.000 0.288 171 Y C 2.229 177.761 175.900 -0.613 0.000 1.146 171 Y CA 0.870 58.767 58.100 -0.337 0.000 1.164 171 Y CB -0.788 37.450 38.460 -0.370 0.000 0.982 171 Y HN 0.043 nan 8.280 nan 0.000 0.515 172 L N -0.161 120.790 121.223 -0.454 0.000 2.043 172 L HA -0.261 4.077 4.340 -0.004 0.000 0.212 172 L C 2.311 179.004 176.870 -0.295 0.000 1.075 172 L CA 1.720 56.217 54.840 -0.571 0.000 0.752 172 L CB -0.536 40.896 42.059 -1.045 0.000 0.891 172 L HN 0.263 nan 8.230 nan 0.000 0.432 173 E N 0.042 120.154 120.200 -0.147 0.000 2.015 173 E HA -0.189 4.158 4.350 -0.004 0.000 0.191 173 E C 1.923 178.498 176.600 -0.040 0.000 0.991 173 E CA 1.476 57.885 56.400 0.015 0.000 0.802 173 E CB -0.187 29.551 29.700 0.062 0.000 0.759 173 E HN 0.547 nan 8.360 nan 0.000 0.447 174 N N -0.188 118.482 118.700 -0.049 0.000 2.223 174 N HA -0.090 4.648 4.740 -0.004 0.000 0.185 174 N C 1.314 176.807 175.510 -0.028 0.000 1.016 174 N CA 0.739 53.798 53.050 0.016 0.000 0.863 174 N CB 0.065 38.625 38.487 0.122 0.000 0.983 174 N HN 0.065 nan 8.380 nan 0.000 0.429 175 G N 0.568 109.191 108.800 -0.296 0.000 3.820 175 G HA2 0.027 3.985 3.960 -0.004 0.000 0.293 175 G HA3 0.027 3.985 3.960 -0.004 0.000 0.293 175 G C 0.888 175.544 174.900 -0.407 0.000 1.152 175 G CA -0.403 44.357 45.100 -0.567 0.000 0.921 175 G HN 0.116 nan 8.290 nan 0.000 0.544 176 K N 0.817 121.104 120.400 -0.187 0.000 2.034 176 K HA -0.204 4.114 4.320 -0.004 0.000 0.214 176 K C 2.024 178.589 176.600 -0.058 0.000 1.051 176 K CA 1.899 58.132 56.287 -0.090 0.000 0.931 176 K CB -0.051 32.441 32.500 -0.012 0.000 0.715 176 K HN 0.410 nan 8.250 nan 0.000 0.446 177 E N -0.716 119.463 120.200 -0.035 0.000 2.204 177 E HA -0.143 4.205 4.350 -0.004 0.000 0.195 177 E C 1.795 178.380 176.600 -0.026 0.000 0.990 177 E CA 1.648 58.043 56.400 -0.008 0.000 0.821 177 E CB 0.061 29.770 29.700 0.015 0.000 0.750 177 E HN 0.397 nan 8.360 nan 0.000 0.477 178 T N 0.514 115.027 114.554 -0.067 0.000 2.866 178 T HA 0.075 4.423 4.350 -0.004 0.000 0.250 178 T C 1.860 176.470 174.700 -0.150 0.000 1.033 178 T CA 0.459 62.506 62.100 -0.089 0.000 1.145 178 T CB 0.054 68.939 68.868 0.029 0.000 0.866 178 T HN 0.040 nan 8.240 nan 0.000 0.434 179 L N 0.533 121.642 121.223 -0.190 0.000 2.249 179 L HA 0.173 4.511 4.340 -0.004 0.000 0.207 179 L C 2.218 179.128 176.870 0.067 0.000 1.090 179 L CA 0.885 55.655 54.840 -0.117 0.000 0.802 179 L CB -0.288 41.541 42.059 -0.383 0.000 0.947 179 L HN 0.207 nan 8.230 nan 0.000 0.453 180 Q N 0.612 120.440 119.800 0.045 0.000 2.280 180 Q HA 0.060 4.397 4.340 -0.004 0.000 0.201 180 Q C 0.295 176.409 176.000 0.189 0.000 0.890 180 Q CA -0.190 55.714 55.803 0.169 0.000 0.947 180 Q CB 0.365 29.191 28.738 0.146 0.000 1.081 180 Q HN 0.418 nan 8.270 nan 0.000 0.502 181 R N 0.573 121.174 120.500 0.168 0.000 2.459 181 R HA 0.345 4.683 4.340 -0.004 0.000 0.281 181 R C -0.363 176.113 176.300 0.294 0.000 1.050 181 R CA -0.143 56.060 56.100 0.172 0.000 1.055 181 R CB 0.947 31.302 30.300 0.093 0.000 1.045 181 R HN -0.178 nan 8.270 nan 0.000 0.495 182 T N 0.141 114.851 114.554 0.260 0.000 2.812 182 T HA 0.246 4.594 4.350 -0.004 0.000 0.282 182 T C -1.087 173.788 174.700 0.291 0.000 0.990 182 T CA -0.971 61.326 62.100 0.329 0.000 0.960 182 T CB 1.393 70.418 68.868 0.261 0.000 0.948 182 T HN 0.593 nan 8.240 nan 0.000 0.438 183 D N 3.522 124.138 120.400 0.360 0.000 2.373 183 D HA 0.537 5.175 4.640 -0.004 0.000 0.227 183 D C 0.340 176.760 176.300 0.200 0.000 1.091 183 D CA -0.110 54.044 54.000 0.257 0.000 0.840 183 D CB 1.403 42.364 40.800 0.268 0.000 1.060 183 D HN 0.905 nan 8.370 nan 0.000 0.502 184 A N 4.288 127.182 122.820 0.123 0.000 2.462 184 A HA 0.388 4.706 4.320 -0.004 0.000 0.243 184 A C -2.045 175.524 177.584 -0.025 0.000 1.076 184 A CA -0.918 51.124 52.037 0.007 0.000 0.773 184 A CB -0.126 18.910 19.000 0.059 0.000 1.010 184 A HN 0.335 nan 8.150 nan 0.000 0.493 185 P HA 0.131 nan 4.420 nan 0.000 0.268 185 P C -0.862 176.488 177.300 0.084 0.000 1.204 185 P CA 0.100 63.225 63.100 0.043 0.000 0.768 185 P CB 0.432 32.050 31.700 -0.135 0.000 0.842 186 K N 1.663 122.154 120.400 0.152 0.000 2.258 186 K HA 0.363 4.681 4.320 -0.004 0.000 0.284 186 K C 0.551 177.269 176.600 0.197 0.000 1.051 186 K CA -0.247 56.124 56.287 0.140 0.000 0.923 186 K CB 0.420 32.994 32.500 0.123 0.000 1.046 186 K HN 0.488 nan 8.250 nan 0.000 0.474 187 T N 0.411 115.067 114.554 0.170 0.000 2.885 187 T HA 0.494 4.842 4.350 -0.004 0.000 0.285 187 T C -0.569 174.288 174.700 0.263 0.000 1.019 187 T CA -0.949 61.268 62.100 0.194 0.000 1.010 187 T CB 1.340 70.263 68.868 0.092 0.000 1.022 187 T HN 0.810 nan 8.240 nan 0.000 0.466 188 H N 1.230 120.413 119.070 0.187 0.000 2.967 188 H HA 0.571 5.125 4.556 -0.004 0.000 0.318 188 H C -2.039 173.478 175.328 0.315 0.000 1.375 188 H CA -1.262 54.899 56.048 0.189 0.000 1.132 188 H CB 1.696 31.531 29.762 0.122 0.000 1.848 188 H HN 0.761 nan 8.280 nan 0.000 0.524 189 M N 2.227 122.022 119.600 0.324 0.000 2.465 189 M HA 0.364 4.842 4.480 -0.004 0.000 0.316 189 M C -0.798 175.847 176.300 0.575 0.000 1.121 189 M CA -0.551 54.996 55.300 0.412 0.000 0.934 189 M CB 2.131 35.061 32.600 0.550 0.000 1.692 189 M HN 0.896 nan 8.290 nan 0.000 0.444 190 T N -0.376 114.440 114.554 0.436 0.000 2.940 190 T HA 0.505 4.853 4.350 -0.004 0.000 0.288 190 T C -0.978 173.758 174.700 0.060 0.000 1.033 190 T CA -0.633 61.679 62.100 0.352 0.000 1.033 190 T CB 1.531 70.576 68.868 0.296 0.000 1.079 190 T HN 0.748 nan 8.240 nan 0.000 0.496 191 H N 0.975 119.918 119.070 -0.212 0.000 2.689 191 H HA 0.452 5.005 4.556 -0.004 0.000 0.346 191 H C -1.846 173.373 175.328 -0.181 0.000 1.037 191 H CA -0.409 55.334 56.048 -0.508 0.000 1.234 191 H CB 1.583 30.580 29.762 -1.275 0.000 1.572 191 H HN 0.982 nan 8.280 nan 0.000 0.524 192 H N 3.025 121.828 119.070 -0.446 0.000 2.856 192 H HA 0.561 5.115 4.556 -0.004 0.000 0.355 192 H C -1.375 173.764 175.328 -0.315 0.000 1.079 192 H CA -0.204 55.703 56.048 -0.234 0.000 1.240 192 H CB 1.406 31.065 29.762 -0.172 0.000 1.701 192 H HN 0.763 nan 8.280 nan 0.000 0.527 193 A N 4.271 126.653 122.820 -0.731 0.000 2.404 193 A HA 0.327 4.645 4.320 -0.004 0.000 0.273 193 A C 0.578 177.791 177.584 -0.619 0.000 1.144 193 A CA -0.272 51.430 52.037 -0.559 0.000 0.806 193 A CB 0.198 18.996 19.000 -0.337 0.000 1.080 193 A HN 0.660 nan 8.150 nan 0.000 0.509 194 V N 2.431 122.117 119.914 -0.381 0.000 2.649 194 V HA 0.026 4.144 4.120 -0.004 0.000 0.248 194 V C 1.244 177.183 176.094 -0.258 0.000 1.054 194 V CA 1.958 64.110 62.300 -0.246 0.000 1.073 194 V CB -0.672 31.042 31.823 -0.182 0.000 0.699 194 V HN 1.086 nan 8.190 nan 0.000 0.463 195 S N -0.639 114.849 115.700 -0.353 0.000 2.757 195 S HA 0.225 4.692 4.470 -0.004 0.000 0.285 195 S C 0.197 174.573 174.600 -0.373 0.000 1.196 195 S CA 0.011 57.965 58.200 -0.409 0.000 0.856 195 S CB 1.203 63.955 63.200 -0.747 0.000 1.212 195 S HN 0.325 nan 8.310 nan 0.000 0.516 196 D N -0.307 119.920 120.400 -0.287 0.000 2.348 196 D HA -0.081 4.557 4.640 -0.004 0.000 0.216 196 D C 1.245 177.496 176.300 -0.082 0.000 0.970 196 D CA 1.248 55.175 54.000 -0.121 0.000 0.889 196 D CB -0.411 40.389 40.800 -0.001 0.000 0.912 196 D HN 0.751 nan 8.370 nan 0.000 0.524 197 H N -1.557 117.484 119.070 -0.049 0.000 2.986 197 H HA 0.403 4.957 4.556 -0.004 0.000 0.267 197 H C -0.210 175.082 175.328 -0.060 0.000 1.072 197 H CA -0.317 55.705 56.048 -0.043 0.000 1.202 197 H CB 0.465 30.207 29.762 -0.033 0.000 1.535 197 H HN 0.109 nan 8.280 nan 0.000 0.522 198 E N 0.738 120.771 120.200 -0.279 0.000 2.383 198 E HA 0.723 5.071 4.350 -0.004 0.000 0.275 198 E C -1.377 175.057 176.600 -0.278 0.000 0.918 198 E CA -1.075 55.203 56.400 -0.204 0.000 0.764 198 E CB 3.032 32.641 29.700 -0.152 0.000 1.252 198 E HN 0.333 nan 8.360 nan 0.000 0.449 199 A N 1.098 123.728 122.820 -0.316 0.000 2.475 199 A HA 0.641 4.959 4.320 -0.004 0.000 0.301 199 A C -0.775 176.506 177.584 -0.505 0.000 1.059 199 A CA -0.667 51.089 52.037 -0.470 0.000 0.710 199 A CB 1.815 20.409 19.000 -0.678 0.000 1.288 199 A HN 0.416 nan 8.150 nan 0.000 0.408 200 T N 2.352 116.617 114.554 -0.481 0.000 2.771 200 T HA 0.495 4.842 4.350 -0.004 0.000 0.291 200 T C -0.241 174.141 174.700 -0.530 0.000 0.954 200 T CA 0.159 62.004 62.100 -0.426 0.000 1.045 200 T CB -0.030 68.684 68.868 -0.257 0.000 0.917 200 T HN 0.403 nan 8.240 nan 0.000 0.484 201 L N 3.982 124.875 121.223 -0.551 0.000 2.282 201 L HA 0.576 4.914 4.340 -0.004 0.000 0.288 201 L C 0.454 177.209 176.870 -0.192 0.000 1.033 201 L CA -0.695 53.897 54.840 -0.413 0.000 0.807 201 L CB 1.251 43.003 42.059 -0.511 0.000 1.209 201 L HN 0.431 nan 8.230 nan 0.000 0.423 202 R N 3.065 123.567 120.500 0.003 0.000 2.439 202 R HA 0.420 4.758 4.340 -0.004 0.000 0.310 202 R C -1.387 175.019 176.300 0.176 0.000 0.955 202 R CA -0.479 55.633 56.100 0.021 0.000 0.853 202 R CB 1.691 31.786 30.300 -0.342 0.000 1.171 202 R HN 0.697 nan 8.270 nan 0.000 0.449 203 c N 6.416 125.170 118.600 0.257 0.000 2.285 203 c HA 0.542 5.110 4.570 -0.004 0.000 0.335 203 c C -0.951 173.129 174.090 -0.016 0.000 1.267 203 c CA -0.575 55.815 56.329 0.102 0.000 1.762 203 c CB -0.567 41.850 42.510 -0.156 0.000 2.365 203 c HN 0.895 nan 8.230 nan 0.000 0.527 204 W N 4.381 125.634 121.300 -0.077 0.000 2.520 204 W HA 0.617 5.275 4.660 -0.004 0.000 0.323 204 W C -0.038 176.516 176.519 0.057 0.000 1.062 204 W CA -0.372 56.964 57.345 -0.014 0.000 1.215 204 W CB 1.572 30.856 29.460 -0.293 0.000 1.340 204 W HN 0.911 nan 8.180 nan 0.000 0.516 205 A N 4.769 127.852 122.820 0.438 0.000 2.330 205 A HA 0.887 5.204 4.320 -0.004 0.000 0.313 205 A C -1.406 176.563 177.584 0.643 0.000 1.124 205 A CA -0.573 51.700 52.037 0.393 0.000 0.774 205 A CB 0.655 19.736 19.000 0.135 0.000 1.198 205 A HN 0.690 nan 8.150 nan 0.000 0.465 206 L N 1.302 122.849 121.223 0.540 0.000 2.371 206 L HA 0.594 4.932 4.340 -0.004 0.000 0.262 206 L C 0.887 177.935 176.870 0.296 0.000 1.006 206 L CA -0.734 54.345 54.840 0.398 0.000 0.818 206 L CB 2.086 44.315 42.059 0.283 0.000 1.354 206 L HN 0.940 nan 8.230 nan 0.000 0.415 207 S N 1.470 117.230 115.700 0.100 0.000 3.698 207 S HA -0.208 4.260 4.470 -0.004 0.000 0.338 207 S C -0.277 174.401 174.600 0.129 0.000 1.089 207 S CA 0.804 59.037 58.200 0.054 0.000 0.991 207 S CB -1.232 62.012 63.200 0.072 0.000 0.909 207 S HN 0.501 nan 8.310 nan 0.000 0.485 208 F N -0.336 119.700 119.950 0.143 0.000 2.440 208 F HA 0.840 5.364 4.527 -0.004 0.000 0.328 208 F C -0.523 175.503 175.800 0.376 0.000 1.070 208 F CA -1.357 56.707 58.000 0.106 0.000 1.011 208 F CB 0.630 39.514 39.000 -0.193 0.000 1.226 208 F HN 0.149 nan 8.300 nan 0.000 0.491 209 Y N 2.537 123.120 120.300 0.473 0.000 2.480 209 Y HA 0.464 5.012 4.550 -0.004 0.000 0.329 209 Y C -2.928 173.277 175.900 0.509 0.000 1.127 209 Y CA -2.290 56.100 58.100 0.484 0.000 1.037 209 Y CB 2.322 40.981 38.460 0.333 0.000 1.320 209 Y HN 0.537 nan 8.280 nan 0.000 0.446 210 P HA 0.212 nan 4.420 nan 0.000 0.289 210 P C -0.107 177.108 177.300 -0.141 0.000 1.299 210 P CA 0.438 63.109 63.100 -0.715 0.000 0.766 210 P CB 1.015 32.334 31.700 -0.636 0.000 1.226 211 A N -0.781 121.716 122.820 -0.539 0.000 1.969 211 A HA -0.123 4.195 4.320 -0.004 0.000 0.218 211 A C 1.149 178.697 177.584 -0.060 0.000 1.169 211 A CA 1.105 52.790 52.037 -0.587 0.000 0.635 211 A CB -1.247 16.957 19.000 -1.328 0.000 0.810 211 A HN 0.590 nan 8.150 nan 0.000 0.445 212 E N -0.032 120.070 120.200 -0.163 0.000 2.585 212 E HA 0.285 4.633 4.350 -0.004 0.000 0.252 212 E C -0.547 175.990 176.600 -0.106 0.000 0.981 212 E CA 0.575 56.891 56.400 -0.140 0.000 0.943 212 E CB -0.197 29.386 29.700 -0.195 0.000 0.923 212 E HN 0.425 nan 8.360 nan 0.000 0.486 213 I N 3.034 123.554 120.570 -0.084 0.000 2.984 213 I HA 0.373 4.541 4.170 -0.004 0.000 0.303 213 I C -1.309 174.746 176.117 -0.104 0.000 1.381 213 I CA -0.384 60.841 61.300 -0.125 0.000 0.988 213 I CB 2.275 40.078 38.000 -0.328 0.000 1.307 213 I HN 0.439 nan 8.210 nan 0.000 0.460 214 T N 6.255 120.746 114.554 -0.104 0.000 2.881 214 T HA 0.666 5.014 4.350 -0.004 0.000 0.290 214 T C -1.340 173.314 174.700 -0.078 0.000 1.000 214 T CA -0.389 61.666 62.100 -0.076 0.000 0.978 214 T CB 1.662 70.494 68.868 -0.060 0.000 0.997 214 T HN 0.306 nan 8.240 nan 0.000 0.443 215 L N 3.786 124.970 121.223 -0.065 0.000 2.482 215 L HA 0.699 5.037 4.340 -0.004 0.000 0.269 215 L C -0.240 176.600 176.870 -0.051 0.000 0.967 215 L CA -0.032 54.761 54.840 -0.079 0.000 0.851 215 L CB 1.872 43.884 42.059 -0.078 0.000 1.242 215 L HN 0.938 nan 8.230 nan 0.000 0.404 216 T N -0.739 113.781 114.554 -0.057 0.000 2.883 216 T HA 0.645 4.993 4.350 -0.004 0.000 0.301 216 T C -1.200 173.512 174.700 0.021 0.000 1.158 216 T CA -0.691 61.425 62.100 0.025 0.000 1.007 216 T CB 1.198 70.092 68.868 0.043 0.000 1.186 216 T HN 0.371 nan 8.240 nan 0.000 0.499 217 W N 0.795 122.190 121.300 0.158 0.000 2.573 217 W HA 0.622 5.280 4.660 -0.003 0.000 0.326 217 W C 0.064 176.704 176.519 0.202 0.000 1.049 217 W CA -0.557 56.915 57.345 0.212 0.000 1.220 217 W CB 2.032 31.607 29.460 0.193 0.000 1.373 217 W HN 0.683 nan 8.180 nan 0.000 0.507 218 Q N 2.241 122.356 119.800 0.525 0.000 2.387 218 Q HA 0.521 4.859 4.340 -0.004 0.000 0.273 218 Q C -0.729 175.399 176.000 0.214 0.000 1.089 218 Q CA -1.289 54.694 55.803 0.300 0.000 0.824 218 Q CB 2.879 31.754 28.738 0.229 0.000 1.367 218 Q HN 0.349 nan 8.270 nan 0.000 0.443 219 R N 1.664 122.150 120.500 -0.024 0.000 2.393 219 R HA 0.147 4.485 4.340 -0.004 0.000 0.315 219 R C -1.034 175.175 176.300 -0.152 0.000 0.952 219 R CA -0.235 55.672 56.100 -0.323 0.000 0.842 219 R CB 0.649 30.577 30.300 -0.620 0.000 1.163 219 R HN 0.646 nan 8.270 nan 0.000 0.450 220 D N 3.747 124.084 120.400 -0.105 0.000 2.702 220 D HA -0.204 4.434 4.640 -0.004 0.000 0.233 220 D C 0.839 177.138 176.300 -0.002 0.000 1.164 220 D CA 1.991 55.971 54.000 -0.033 0.000 0.638 220 D CB -0.972 39.801 40.800 -0.046 0.000 1.041 220 D HN 1.068 nan 8.370 nan 0.000 0.422 221 G N -1.044 107.775 108.800 0.032 0.000 2.179 221 G HA2 -0.331 3.626 3.960 -0.004 0.000 0.260 221 G HA3 -0.331 3.626 3.960 -0.004 0.000 0.260 221 G C -0.032 174.870 174.900 0.003 0.000 0.977 221 G CA 0.432 45.551 45.100 0.031 0.000 0.641 221 G HN 0.439 nan 8.290 nan 0.000 0.533 222 E N 1.755 121.955 120.200 -0.000 0.000 2.197 222 E HA 0.342 4.689 4.350 -0.004 0.000 0.281 222 E C -0.428 176.183 176.600 0.019 0.000 0.995 222 E CA -0.683 55.715 56.400 -0.003 0.000 0.808 222 E CB 1.125 30.818 29.700 -0.011 0.000 1.093 222 E HN 0.344 nan 8.360 nan 0.000 0.394 223 D N 2.248 122.658 120.400 0.016 0.000 2.443 223 D HA -0.020 4.618 4.640 -0.004 0.000 0.239 223 D C 0.406 176.747 176.300 0.067 0.000 1.136 223 D CA 0.364 54.389 54.000 0.042 0.000 0.879 223 D CB 0.883 41.693 40.800 0.016 0.000 1.195 223 D HN 0.212 nan 8.370 nan 0.000 0.443 224 Q N 1.398 121.270 119.800 0.120 0.000 2.241 224 Q HA 0.083 4.421 4.340 -0.004 0.000 0.296 224 Q C 1.148 177.218 176.000 0.115 0.000 0.889 224 Q CA -0.138 55.743 55.803 0.129 0.000 1.089 224 Q CB 0.480 29.341 28.738 0.205 0.000 1.195 224 Q HN 0.416 nan 8.270 nan 0.000 0.451 225 T N 0.910 115.514 114.554 0.083 0.000 2.624 225 T HA -0.230 4.118 4.350 -0.004 0.000 0.268 225 T C 1.560 176.292 174.700 0.054 0.000 1.041 225 T CA 1.636 63.775 62.100 0.065 0.000 1.159 225 T CB 0.150 69.041 68.868 0.039 0.000 0.863 225 T HN 0.427 nan 8.240 nan 0.000 0.434 226 Q N 0.347 120.172 119.800 0.043 0.000 2.436 226 Q HA -0.016 4.322 4.340 -0.004 0.000 0.209 226 Q C 0.787 176.807 176.000 0.033 0.000 0.965 226 Q CA 0.719 56.541 55.803 0.031 0.000 0.910 226 Q CB 0.266 29.018 28.738 0.023 0.000 0.980 226 Q HN 0.544 nan 8.270 nan 0.000 0.491 227 D N -0.126 120.302 120.400 0.047 0.000 2.571 227 D HA 0.096 4.734 4.640 -0.004 0.000 0.239 227 D C -0.506 175.816 176.300 0.036 0.000 1.267 227 D CA 0.174 54.197 54.000 0.038 0.000 0.823 227 D CB 1.046 41.873 40.800 0.046 0.000 1.056 227 D HN -0.029 nan 8.370 nan 0.000 0.494 228 T N 0.795 115.386 114.554 0.062 0.000 2.807 228 T HA 0.180 4.527 4.350 -0.004 0.000 0.279 228 T C -0.171 174.574 174.700 0.074 0.000 0.993 228 T CA -0.559 61.595 62.100 0.090 0.000 0.970 228 T CB 2.769 71.755 68.868 0.197 0.000 0.950 228 T HN -0.053 nan 8.240 nan 0.000 0.441 229 E N 2.907 123.162 120.200 0.092 0.000 2.105 229 E HA 0.369 4.717 4.350 -0.004 0.000 0.285 229 E C -1.289 175.343 176.600 0.054 0.000 1.055 229 E CA -0.625 55.827 56.400 0.087 0.000 0.843 229 E CB 0.462 30.263 29.700 0.169 0.000 1.067 229 E HN 0.319 nan 8.360 nan 0.000 0.398 230 L N 6.671 127.845 121.223 -0.080 0.000 2.343 230 L HA 0.302 4.640 4.340 -0.004 0.000 0.278 230 L C -0.826 175.837 176.870 -0.345 0.000 0.996 230 L CA -0.840 53.900 54.840 -0.167 0.000 0.831 230 L CB 1.502 43.525 42.059 -0.061 0.000 1.232 230 L HN 0.361 nan 8.230 nan 0.000 0.413 231 V N 1.757 121.287 119.914 -0.640 0.000 2.785 231 V HA 0.494 4.612 4.120 -0.004 0.000 0.300 231 V C 0.324 176.215 176.094 -0.338 0.000 1.062 231 V CA -0.763 61.168 62.300 -0.614 0.000 1.029 231 V CB 1.306 32.516 31.823 -1.022 0.000 1.024 231 V HN 0.930 nan 8.190 nan 0.000 0.477 232 E N 2.115 122.180 120.200 -0.225 0.000 2.452 232 E HA 0.067 4.415 4.350 -0.004 0.000 0.261 232 E C -0.051 176.500 176.600 -0.082 0.000 0.987 232 E CA -0.246 56.079 56.400 -0.124 0.000 0.926 232 E CB 0.496 30.142 29.700 -0.089 0.000 0.934 232 E HN 0.896 nan 8.360 nan 0.000 0.452 233 T N 5.530 120.076 114.554 -0.013 0.000 2.866 233 T HA 0.013 4.361 4.350 -0.004 0.000 0.293 233 T C 0.086 174.852 174.700 0.110 0.000 1.005 233 T CA 0.345 62.499 62.100 0.090 0.000 1.162 233 T CB -0.002 68.935 68.868 0.115 0.000 0.968 233 T HN 0.459 nan 8.240 nan 0.000 0.530 234 R N 3.268 123.868 120.500 0.166 0.000 2.744 234 R HA 0.568 4.906 4.340 -0.004 0.000 0.279 234 R C -3.311 173.086 176.300 0.162 0.000 0.977 234 R CA -2.499 53.688 56.100 0.144 0.000 0.906 234 R CB 1.518 31.860 30.300 0.071 0.000 1.197 234 R HN 0.260 nan 8.270 nan 0.000 0.463 235 P HA 0.103 nan 4.420 nan 0.000 0.276 235 P C -0.022 177.173 177.300 -0.175 0.000 1.230 235 P CA -0.187 62.782 63.100 -0.217 0.000 0.776 235 P CB 1.617 33.219 31.700 -0.165 0.000 0.888 236 A N 2.944 125.605 122.820 -0.266 0.000 2.067 236 A HA 0.294 4.612 4.320 -0.004 0.000 0.217 236 A C 1.676 179.185 177.584 -0.126 0.000 1.156 236 A CA 1.365 53.315 52.037 -0.146 0.000 0.683 236 A CB -1.217 17.697 19.000 -0.144 0.000 0.808 236 A HN 0.699 nan 8.150 nan 0.000 0.455 237 G N 0.002 108.700 108.800 -0.171 0.000 2.195 237 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.224 237 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.224 237 G C 0.346 175.176 174.900 -0.117 0.000 0.990 237 G CA 0.783 45.810 45.100 -0.122 0.000 0.639 237 G HN 0.833 nan 8.290 nan 0.000 0.514 238 D N -0.128 120.191 120.400 -0.135 0.000 2.424 238 D HA 0.442 5.080 4.640 -0.004 0.000 0.220 238 D C 1.653 177.882 176.300 -0.118 0.000 1.150 238 D CA 0.465 54.402 54.000 -0.106 0.000 0.831 238 D CB -0.289 40.462 40.800 -0.081 0.000 0.981 238 D HN 1.570 nan 8.370 nan 0.000 0.500 239 G N 0.060 108.758 108.800 -0.170 0.000 2.175 239 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.244 239 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.244 239 G C 0.466 175.268 174.900 -0.163 0.000 0.982 239 G CA 0.478 45.492 45.100 -0.144 0.000 0.641 239 G HN 0.841 nan 8.290 nan 0.000 0.527 240 T N -1.709 112.679 114.554 -0.277 0.000 2.938 240 T HA 0.826 5.174 4.350 -0.004 0.000 0.285 240 T C -0.298 173.990 174.700 -0.686 0.000 1.028 240 T CA -0.865 61.088 62.100 -0.245 0.000 1.005 240 T CB 2.289 71.099 68.868 -0.096 0.000 1.157 240 T HN 0.439 nan 8.240 nan 0.000 0.550 241 F N -0.219 119.487 119.950 -0.408 0.000 2.593 241 F HA 0.627 5.152 4.527 -0.004 0.000 0.320 241 F C 0.336 175.609 175.800 -0.879 0.000 1.060 241 F CA -0.943 56.684 58.000 -0.621 0.000 0.940 241 F CB 2.445 41.047 39.000 -0.663 0.000 1.268 241 F HN 0.584 nan 8.300 nan 0.000 0.475 242 Q N 1.140 120.837 119.800 -0.172 0.000 2.423 242 Q HA 0.649 4.986 4.340 -0.004 0.000 0.278 242 Q C -1.426 174.794 176.000 0.367 0.000 1.097 242 Q CA -1.314 54.595 55.803 0.176 0.000 0.809 242 Q CB 3.770 32.668 28.738 0.267 0.000 1.391 242 Q HN 0.527 nan 8.270 nan 0.000 0.428 243 K N 1.442 122.128 120.400 0.478 0.000 2.562 243 K HA 0.485 4.802 4.320 -0.004 0.000 0.267 243 K C -1.963 174.730 176.600 0.156 0.000 0.938 243 K CA -0.594 55.827 56.287 0.223 0.000 0.840 243 K CB 1.910 34.556 32.500 0.243 0.000 1.390 243 K HN 0.758 nan 8.250 nan 0.000 0.428 244 W N 0.875 122.067 121.300 -0.181 0.000 3.062 244 W HA 0.825 5.483 4.660 -0.004 0.000 0.336 244 W C -1.900 174.494 176.519 -0.209 0.000 1.224 244 W CA -1.139 55.980 57.345 -0.377 0.000 1.159 244 W CB 1.360 30.197 29.460 -1.039 0.000 1.454 244 W HN 0.671 nan 8.180 nan 0.000 0.569 245 A N 1.285 124.314 122.820 0.348 0.000 2.398 245 A HA 0.832 5.150 4.320 -0.004 0.000 0.301 245 A C -1.343 176.632 177.584 0.651 0.000 1.041 245 A CA -0.528 51.761 52.037 0.421 0.000 0.711 245 A CB 1.230 20.395 19.000 0.274 0.000 1.240 245 A HN 1.228 nan 8.150 nan 0.000 0.420 246 A N 1.381 124.503 122.820 0.504 0.000 2.374 246 A HA 0.852 5.170 4.320 -0.004 0.000 0.317 246 A C -0.302 177.184 177.584 -0.162 0.000 1.094 246 A CA -0.253 51.876 52.037 0.155 0.000 0.765 246 A CB 1.352 20.367 19.000 0.025 0.000 1.268 246 A HN 2.142 nan 8.150 nan 0.000 0.438 247 V N -0.429 119.131 119.914 -0.589 0.000 2.823 247 V HA 0.807 4.925 4.120 -0.004 0.000 0.312 247 V C -0.523 175.236 176.094 -0.560 0.000 1.072 247 V CA -0.842 61.074 62.300 -0.639 0.000 0.937 247 V CB 1.411 32.637 31.823 -0.995 0.000 1.013 247 V HN 0.626 nan 8.190 nan 0.000 0.430 248 V N 4.448 124.129 119.914 -0.388 0.000 2.350 248 V HA 0.563 4.680 4.120 -0.004 0.000 0.276 248 V C 0.219 176.098 176.094 -0.358 0.000 1.028 248 V CA -0.152 61.948 62.300 -0.333 0.000 0.860 248 V CB 1.299 33.008 31.823 -0.189 0.000 0.990 248 V HN 1.059 nan 8.190 nan 0.000 0.453 249 V N 4.615 124.267 119.914 -0.437 0.000 2.555 249 V HA 0.749 4.866 4.120 -0.004 0.000 0.302 249 V C -2.728 173.261 176.094 -0.175 0.000 1.038 249 V CA -2.753 59.310 62.300 -0.395 0.000 0.887 249 V CB 1.884 33.282 31.823 -0.707 0.000 0.991 249 V HN 0.659 nan 8.190 nan 0.000 0.434 250 P HA 0.270 nan 4.420 nan 0.000 0.271 250 P C -0.096 177.211 177.300 0.010 0.000 1.216 250 P CA 0.210 63.315 63.100 0.008 0.000 0.776 250 P CB 0.635 32.366 31.700 0.051 0.000 0.881 251 S N 1.866 117.573 115.700 0.012 0.000 2.552 251 S HA 0.328 4.795 4.470 -0.004 0.000 0.289 251 S C 1.573 176.200 174.600 0.045 0.000 1.304 251 S CA 1.198 59.409 58.200 0.019 0.000 1.063 251 S CB -0.511 62.698 63.200 0.015 0.000 0.848 251 S HN 0.905 nan 8.310 nan 0.000 0.499 252 G N 2.586 111.421 108.800 0.058 0.000 2.195 252 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.246 252 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.246 252 G C 0.450 175.407 174.900 0.095 0.000 0.984 252 G CA 0.267 45.410 45.100 0.071 0.000 0.633 252 G HN 0.659 nan 8.290 nan 0.000 0.525 253 Q N -0.295 119.571 119.800 0.111 0.000 2.247 253 Q HA 0.259 4.597 4.340 -0.004 0.000 0.204 253 Q C 1.843 178.001 176.000 0.264 0.000 0.872 253 Q CA 0.310 56.217 55.803 0.174 0.000 0.951 253 Q CB 0.241 29.104 28.738 0.208 0.000 1.099 253 Q HN 0.588 nan 8.270 nan 0.000 0.501 254 E N 1.630 121.946 120.200 0.194 0.000 2.070 254 E HA -0.278 4.069 4.350 -0.004 0.000 0.197 254 E C 1.814 178.621 176.600 0.345 0.000 1.004 254 E CA 1.766 58.302 56.400 0.226 0.000 0.805 254 E CB -0.079 29.748 29.700 0.213 0.000 0.744 254 E HN 0.448 nan 8.360 nan 0.000 0.451 255 Q N 0.430 120.398 119.800 0.280 0.000 2.437 255 Q HA -0.080 4.257 4.340 -0.004 0.000 0.210 255 Q C 1.592 177.721 176.000 0.216 0.000 0.972 255 Q CA 0.806 56.754 55.803 0.242 0.000 0.903 255 Q CB -0.020 28.820 28.738 0.169 0.000 0.967 255 Q HN 0.171 nan 8.270 nan 0.000 0.486 256 R N -0.599 120.034 120.500 0.221 0.000 2.189 256 R HA 0.020 4.358 4.340 -0.004 0.000 0.218 256 R C -0.201 176.132 176.300 0.055 0.000 1.074 256 R CA 0.535 56.683 56.100 0.079 0.000 0.991 256 R CB 0.132 30.402 30.300 -0.051 0.000 0.883 256 R HN 0.251 nan 8.270 nan 0.000 0.457 257 Y N 0.381 120.796 120.300 0.192 0.000 2.341 257 Y HA 0.199 4.747 4.550 -0.004 0.000 0.337 257 Y C 0.408 176.563 175.900 0.425 0.000 1.014 257 Y CA -0.702 57.576 58.100 0.298 0.000 1.111 257 Y CB 1.892 40.468 38.460 0.194 0.000 1.194 257 Y HN -0.120 nan 8.280 nan 0.000 0.462 258 T N -0.568 114.318 114.554 0.553 0.000 2.863 258 T HA 0.491 4.839 4.350 -0.004 0.000 0.285 258 T C -0.863 173.798 174.700 -0.063 0.000 1.009 258 T CA -0.855 61.372 62.100 0.213 0.000 0.989 258 T CB 1.190 70.061 68.868 0.006 0.000 1.004 258 T HN 0.759 nan 8.240 nan 0.000 0.455 259 c N 4.037 122.256 118.600 -0.636 0.000 2.341 259 c HA 0.639 5.207 4.570 -0.004 0.000 0.338 259 c C -0.506 173.159 174.090 -0.708 0.000 1.257 259 c CA -0.350 55.391 56.329 -0.981 0.000 1.883 259 c CB -0.531 41.176 42.510 -1.339 0.000 2.334 259 c HN 1.008 nan 8.230 nan 0.000 0.524 260 H N 3.966 122.855 119.070 -0.301 0.000 2.529 260 H HA 0.558 5.112 4.556 -0.004 0.000 0.348 260 H C -0.963 174.271 175.328 -0.155 0.000 1.079 260 H CA -0.334 55.617 56.048 -0.162 0.000 1.198 260 H CB 1.918 31.622 29.762 -0.097 0.000 1.521 260 H HN 0.523 nan 8.280 nan 0.000 0.514 261 V N 3.861 123.754 119.914 -0.034 0.000 2.487 261 V HA 0.252 4.370 4.120 -0.004 0.000 0.298 261 V C -0.399 175.679 176.094 -0.028 0.000 1.028 261 V CA -0.785 61.479 62.300 -0.060 0.000 0.860 261 V CB 1.961 33.732 31.823 -0.086 0.000 0.991 261 V HN 0.720 nan 8.190 nan 0.000 0.427 262 Q N 3.228 123.006 119.800 -0.037 0.000 2.321 262 Q HA 0.706 5.043 4.340 -0.004 0.000 0.270 262 Q C -1.227 174.767 176.000 -0.010 0.000 1.032 262 Q CA -0.680 55.111 55.803 -0.021 0.000 0.784 262 Q CB 2.820 31.538 28.738 -0.034 0.000 1.264 262 Q HN 0.902 nan 8.270 nan 0.000 0.448 263 H N -0.115 118.894 119.070 -0.103 0.000 3.085 263 H HA 0.050 4.604 4.556 -0.004 0.000 0.356 263 H C 0.300 175.595 175.328 -0.055 0.000 1.178 263 H CA -0.350 55.630 56.048 -0.113 0.000 1.214 263 H CB 1.706 31.365 29.762 -0.172 0.000 1.881 263 H HN 0.777 nan 8.280 nan 0.000 0.538 264 E N 2.564 122.516 120.200 -0.414 0.000 2.169 264 E HA -0.188 4.160 4.350 -0.004 0.000 0.202 264 E C 1.463 178.096 176.600 0.054 0.000 1.016 264 E CA 1.972 58.264 56.400 -0.178 0.000 0.817 264 E CB -0.410 29.142 29.700 -0.247 0.000 0.736 264 E HN 0.785 nan 8.360 nan 0.000 0.462 265 G N 0.169 109.164 108.800 0.325 0.000 2.848 265 G HA2 0.074 4.031 3.960 -0.004 0.000 0.208 265 G HA3 0.074 4.031 3.960 -0.004 0.000 0.208 265 G C 0.340 175.340 174.900 0.167 0.000 1.152 265 G CA -0.156 45.111 45.100 0.278 0.000 0.789 265 G HN 0.111 nan 8.290 nan 0.000 0.531 266 L N 1.387 122.694 121.223 0.141 0.000 2.265 266 L HA 0.299 4.637 4.340 -0.004 0.000 0.289 266 L C -1.064 175.835 176.870 0.049 0.000 1.033 266 L CA -1.914 52.971 54.840 0.076 0.000 0.814 266 L CB 2.106 44.200 42.059 0.059 0.000 1.203 266 L HN -0.093 nan 8.230 nan 0.000 0.423 267 P HA -0.099 nan 4.420 nan 0.000 0.218 267 P C -0.262 177.050 177.300 0.019 0.000 1.149 267 P CA 1.245 64.362 63.100 0.027 0.000 0.817 267 P CB 0.271 31.986 31.700 0.025 0.000 0.785 268 K N -0.480 119.932 120.400 0.020 0.000 2.375 268 K HA 0.545 4.862 4.320 -0.004 0.000 0.249 268 K C -2.830 173.781 176.600 0.018 0.000 0.942 268 K CA -2.481 53.816 56.287 0.016 0.000 0.806 268 K CB 0.431 32.941 32.500 0.015 0.000 1.227 268 K HN -0.202 nan 8.250 nan 0.000 0.430 269 P HA 0.127 nan 4.420 nan 0.000 0.271 269 P C -0.814 176.498 177.300 0.021 0.000 1.218 269 P CA -0.315 62.798 63.100 0.021 0.000 0.780 269 P CB 0.454 32.171 31.700 0.028 0.000 0.901 270 L N 1.625 122.851 121.223 0.004 0.000 2.357 270 L HA 0.462 4.799 4.340 -0.004 0.000 0.273 270 L C 0.505 177.340 176.870 -0.060 0.000 1.080 270 L CA -0.209 54.618 54.840 -0.021 0.000 0.803 270 L CB 0.791 42.828 42.059 -0.036 0.000 1.174 270 L HN 0.270 nan 8.230 nan 0.000 0.443 271 T N 3.294 117.793 114.554 -0.092 0.000 2.809 271 T HA 0.639 4.986 4.350 -0.004 0.000 0.284 271 T C -0.557 174.039 174.700 -0.174 0.000 0.992 271 T CA -0.435 61.529 62.100 -0.228 0.000 0.957 271 T CB 1.263 70.042 68.868 -0.149 0.000 0.942 271 T HN 0.131 nan 8.240 nan 0.000 0.439 272 L N 3.162 124.247 121.223 -0.230 0.000 2.341 272 L HA 0.679 5.017 4.340 -0.004 0.000 0.278 272 L C 0.150 176.989 176.870 -0.052 0.000 1.005 272 L CA -0.576 54.197 54.840 -0.112 0.000 0.818 272 L CB 1.649 43.650 42.059 -0.097 0.000 1.259 272 L HN 0.427 nan 8.230 nan 0.000 0.418 273 R N 2.157 122.693 120.500 0.061 0.000 2.628 273 R HA 0.243 4.581 4.340 -0.004 0.000 0.288 273 R C -1.401 175.044 176.300 0.242 0.000 0.980 273 R CA -0.674 55.539 56.100 0.189 0.000 0.891 273 R CB 1.582 31.966 30.300 0.140 0.000 1.188 273 R HN 0.746 nan 8.270 nan 0.000 0.450 274 W N 6.308 127.719 121.300 0.186 0.000 2.724 274 W HA 0.079 4.736 4.660 -0.004 0.000 0.347 274 W C -0.599 175.983 176.519 0.106 0.000 1.338 274 W CA 1.122 58.559 57.345 0.152 0.000 1.450 274 W CB 0.069 29.642 29.460 0.189 0.000 1.534 274 W HN 0.818 nan 8.180 nan 0.000 0.508 275 E N 0.000 120.119 120.200 -0.134 0.000 2.725 275 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 275 E CA 0.000 56.354 56.400 -0.077 0.000 0.976 275 E CB 0.000 29.706 29.700 0.010 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440