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 1i1y_1_A 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 3.795 3.960 -0.275 0.000 0.244 1 G C 0.000 174.750 174.900 -0.250 0.000 0.946 1 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 2 S N 1.789 117.337 115.700 -0.254 0.000 2.584 2 S HA 0.562 4.867 4.470 -0.275 0.000 0.270 2 S C 0.025 174.299 174.600 -0.544 0.000 1.346 2 S CA -0.158 57.907 58.200 -0.225 0.000 1.018 2 S CB 0.560 63.690 63.200 -0.116 0.000 0.899 2 S HN 0.629 nan 8.310 nan 0.000 0.542 3 H N -0.342 118.721 119.070 -0.012 0.000 3.008 3 H HA 0.594 4.982 4.556 -0.279 0.000 0.354 3 H C -0.699 174.614 175.328 -0.024 0.000 1.252 3 H CA -0.658 55.364 56.048 -0.042 0.000 1.117 3 H CB 1.885 31.562 29.762 -0.142 0.000 1.857 3 H HN 0.711 nan 8.280 nan 0.000 0.547 4 S N 0.688 116.475 115.700 0.144 0.000 2.618 4 S HA 0.620 4.925 4.470 -0.275 0.000 0.277 4 S C -0.714 173.973 174.600 0.146 0.000 1.138 4 S CA -0.989 57.283 58.200 0.120 0.000 0.844 4 S CB 2.811 66.067 63.200 0.093 0.000 1.127 4 S HN 0.578 nan 8.310 nan 0.000 0.474 5 M N 1.629 121.329 119.600 0.167 0.000 2.190 5 M HA 0.631 4.946 4.480 -0.275 0.000 0.312 5 M C -1.391 175.011 176.300 0.171 0.000 0.990 5 M CA -0.299 55.127 55.300 0.211 0.000 0.927 5 M CB 1.401 34.169 32.600 0.279 0.000 1.571 5 M HN 0.876 nan 8.290 nan 0.000 0.427 6 R N 2.874 123.422 120.500 0.081 0.000 2.673 6 R HA 0.539 4.714 4.340 -0.275 0.000 0.281 6 R C -2.037 174.018 176.300 -0.408 0.000 0.991 6 R CA -0.482 55.526 56.100 -0.152 0.000 0.896 6 R CB 2.181 32.313 30.300 -0.280 0.000 1.201 6 R HN 0.602 nan 8.270 nan 0.000 0.457 7 Y N 1.762 121.754 120.300 -0.512 0.000 2.377 7 Y HA 0.486 4.875 4.550 -0.268 0.000 0.339 7 Y C -0.617 174.664 175.900 -1.032 0.000 1.011 7 Y CA -0.449 57.224 58.100 -0.710 0.000 1.093 7 Y CB 1.304 39.266 38.460 -0.830 0.000 1.201 7 Y HN 0.390 nan 8.280 nan 0.000 0.455 8 F N 3.569 123.223 119.950 -0.493 0.000 2.493 8 F HA 0.541 5.031 4.527 -0.061 0.000 0.329 8 F C -1.187 174.290 175.800 -0.538 0.000 1.126 8 F CA -1.020 56.773 58.000 -0.345 0.000 0.937 8 F CB 0.971 39.872 39.000 -0.164 0.000 1.146 8 F HN 0.213 nan 8.300 nan 0.000 0.442 9 F N 1.050 121.020 119.950 0.034 0.000 2.477 9 F HA 0.566 4.939 4.527 -0.257 0.000 0.335 9 F C -0.064 175.630 175.800 -0.177 0.000 1.130 9 F CA -0.855 57.055 58.000 -0.150 0.000 0.948 9 F CB 2.143 41.096 39.000 -0.077 0.000 1.154 9 F HN 0.235 nan 8.300 nan 0.000 0.439 10 T N 1.479 115.966 114.554 -0.112 0.000 2.792 10 T HA 0.482 4.667 4.350 -0.275 0.000 0.280 10 T C -0.707 173.979 174.700 -0.023 0.000 0.990 10 T CA -0.801 61.267 62.100 -0.054 0.000 0.960 10 T CB 1.573 70.412 68.868 -0.048 0.000 0.939 10 T HN 0.517 nan 8.240 nan 0.000 0.439 11 S N 2.681 118.432 115.700 0.084 0.000 2.561 11 S HA 0.701 5.006 4.470 -0.275 0.000 0.303 11 S C -1.029 173.669 174.600 0.164 0.000 1.110 11 S CA -0.554 57.774 58.200 0.213 0.000 1.034 11 S CB 0.614 63.979 63.200 0.275 0.000 1.010 11 S HN 0.483 nan 8.310 nan 0.000 0.482 12 V N 4.710 124.714 119.914 0.150 0.000 2.525 12 V HA 0.516 4.471 4.120 -0.275 0.000 0.299 12 V C 0.177 176.339 176.094 0.114 0.000 1.034 12 V CA -0.916 61.452 62.300 0.113 0.000 0.863 12 V CB 1.641 33.503 31.823 0.066 0.000 0.999 12 V HN 0.996 nan 8.190 nan 0.000 0.423 13 S N 4.792 120.566 115.700 0.123 0.000 2.580 13 S HA 0.568 4.873 4.470 -0.275 0.000 0.274 13 S C -0.033 174.609 174.600 0.069 0.000 1.329 13 S CA -0.729 57.537 58.200 0.110 0.000 1.036 13 S CB 0.829 64.115 63.200 0.144 0.000 0.919 13 S HN 0.709 nan 8.310 nan 0.000 0.515 14 R N 1.610 122.146 120.500 0.060 0.000 2.564 14 R HA 0.302 4.477 4.340 -0.275 0.000 0.282 14 R C -3.006 173.315 176.300 0.036 0.000 1.573 14 R CA -1.698 54.425 56.100 0.038 0.000 1.588 14 R CB 0.878 31.200 30.300 0.036 0.000 1.154 14 R HN 0.471 nan 8.270 nan 0.000 0.606 15 P HA 0.006 nan 4.420 nan 0.000 0.261 15 P C 0.784 178.098 177.300 0.024 0.000 1.203 15 P CA 0.897 64.017 63.100 0.035 0.000 0.767 15 P CB 0.755 32.477 31.700 0.036 0.000 0.785 16 G N 3.455 112.270 108.800 0.024 0.000 2.159 16 G HA2 -0.259 3.535 3.960 -0.275 0.000 0.256 16 G HA3 -0.259 3.535 3.960 -0.275 0.000 0.256 16 G C 0.907 175.817 174.900 0.016 0.000 0.977 16 G CA -0.316 44.795 45.100 0.018 0.000 0.652 16 G HN 0.499 nan 8.290 nan 0.000 0.531 17 R N -0.142 120.370 120.500 0.019 0.000 2.535 17 R HA 0.473 4.648 4.340 -0.275 0.000 0.323 17 R C 1.414 177.727 176.300 0.021 0.000 0.979 17 R CA 1.102 57.212 56.100 0.017 0.000 1.120 17 R CB 0.223 30.532 30.300 0.015 0.000 1.306 17 R HN 1.592 nan 8.270 nan 0.000 0.540 18 G N 1.031 109.846 108.800 0.024 0.000 2.516 18 G HA2 -0.213 3.581 3.960 -0.275 0.000 0.220 18 G HA3 -0.213 3.581 3.960 -0.275 0.000 0.220 18 G C -0.776 174.145 174.900 0.036 0.000 1.165 18 G CA -0.684 44.432 45.100 0.027 0.000 1.013 18 G HN 0.107 nan 8.290 nan 0.000 0.590 19 E N 2.494 122.718 120.200 0.040 0.000 2.373 19 E HA 0.381 4.566 4.350 -0.275 0.000 0.263 19 E C -1.820 174.821 176.600 0.068 0.000 1.073 19 E CA -0.969 55.463 56.400 0.053 0.000 0.894 19 E CB 0.939 30.672 29.700 0.055 0.000 1.008 19 E HN 0.387 nan 8.360 nan 0.000 0.420 20 P HA 0.098 nan 4.420 nan 0.000 0.272 20 P C -0.222 177.161 177.300 0.138 0.000 1.223 20 P CA -0.261 62.904 63.100 0.108 0.000 0.784 20 P CB 0.610 32.384 31.700 0.124 0.000 0.923 21 R N 1.748 122.329 120.500 0.134 0.000 2.490 21 R HA 0.435 4.610 4.340 -0.275 0.000 0.280 21 R C -1.259 175.195 176.300 0.257 0.000 1.077 21 R CA -0.029 56.161 56.100 0.149 0.000 1.065 21 R CB -0.341 30.011 30.300 0.086 0.000 1.003 21 R HN 0.456 nan 8.270 nan 0.000 0.470 22 F N 6.444 126.457 119.950 0.104 0.000 2.579 22 F HA 0.477 4.847 4.527 -0.262 0.000 0.325 22 F C -1.554 174.357 175.800 0.186 0.000 1.162 22 F CA -1.080 57.008 58.000 0.146 0.000 0.946 22 F CB 1.116 40.239 39.000 0.205 0.000 1.211 22 F HN 0.290 nan 8.300 nan 0.000 0.447 23 I N 5.433 125.776 120.570 -0.377 0.000 2.433 23 I HA 0.667 4.672 4.170 -0.275 0.000 0.292 23 I C -0.238 175.560 176.117 -0.533 0.000 1.001 23 I CA -0.928 60.183 61.300 -0.315 0.000 1.119 23 I CB 1.033 38.929 38.000 -0.173 0.000 1.289 23 I HN 0.714 nan 8.210 nan 0.000 0.438 24 A N 6.521 129.167 122.820 -0.289 0.000 2.342 24 A HA 0.859 5.013 4.320 -0.275 0.000 0.323 24 A C -0.535 176.949 177.584 -0.166 0.000 1.125 24 A CA -0.538 51.332 52.037 -0.278 0.000 0.785 24 A CB 1.746 20.708 19.000 -0.062 0.000 1.221 24 A HN 0.679 nan 8.150 nan 0.000 0.463 25 V N -0.222 119.571 119.914 -0.202 0.000 2.789 25 V HA 0.974 4.928 4.120 -0.275 0.000 0.311 25 V C 0.027 176.038 176.094 -0.138 0.000 1.073 25 V CA -0.072 62.150 62.300 -0.129 0.000 0.921 25 V CB 1.448 33.244 31.823 -0.044 0.000 1.009 25 V HN 1.445 nan 8.190 nan 0.000 0.426 26 G N 2.299 110.866 108.800 -0.389 0.000 2.452 26 G HA2 0.729 4.524 3.960 -0.275 0.000 0.324 26 G HA3 0.729 4.524 3.960 -0.275 0.000 0.324 26 G C -1.975 172.686 174.900 -0.399 0.000 1.214 26 G CA -0.682 43.994 45.100 -0.707 0.000 0.947 26 G HN 0.702 nan 8.290 nan 0.000 0.478 27 Y N -0.037 120.275 120.300 0.020 0.000 2.545 27 Y HA 0.546 4.985 4.550 -0.185 0.000 0.348 27 Y C -0.262 175.873 175.900 0.391 0.000 1.002 27 Y CA -0.819 57.479 58.100 0.330 0.000 1.039 27 Y CB 2.965 41.596 38.460 0.285 0.000 1.271 27 Y HN 0.372 nan 8.280 nan 0.000 0.467 28 V N 3.986 124.206 119.914 0.511 0.000 2.376 28 V HA 0.313 4.268 4.120 -0.275 0.000 0.287 28 V C -0.423 175.860 176.094 0.315 0.000 1.015 28 V CA -0.699 61.764 62.300 0.272 0.000 0.834 28 V CB 0.693 32.544 31.823 0.046 0.000 1.001 28 V HN 0.985 nan 8.190 nan 0.000 0.428 29 D N 3.388 123.950 120.400 0.269 0.000 3.845 29 D HA -0.224 4.251 4.640 -0.275 0.000 0.144 29 D C 0.565 177.038 176.300 0.289 0.000 0.889 29 D CA 1.734 55.877 54.000 0.237 0.000 1.096 29 D CB -0.344 40.620 40.800 0.274 0.000 0.515 29 D HN 0.652 nan 8.370 nan 0.000 0.525 30 D N 0.408 121.006 120.400 0.331 0.000 2.363 30 D HA 0.139 4.614 4.640 -0.275 0.000 0.214 30 D C -0.227 176.499 176.300 0.710 0.000 1.093 30 D CA 0.466 54.713 54.000 0.411 0.000 0.837 30 D CB 0.289 41.174 40.800 0.143 0.000 0.948 30 D HN 0.070 nan 8.370 nan 0.000 0.507 31 T N 1.085 116.028 114.554 0.647 0.000 2.756 31 T HA 0.167 4.352 4.350 -0.275 0.000 0.290 31 T C 0.112 174.995 174.700 0.304 0.000 0.985 31 T CA -0.510 61.873 62.100 0.472 0.000 0.955 31 T CB 2.282 71.384 68.868 0.390 0.000 0.930 31 T HN -0.063 nan 8.240 nan 0.000 0.451 32 Q N 2.392 122.148 119.800 -0.073 0.000 2.332 32 Q HA 0.236 4.411 4.340 -0.275 0.000 0.263 32 Q C -0.084 175.856 176.000 -0.100 0.000 0.979 32 Q CA -0.042 55.428 55.803 -0.554 0.000 0.885 32 Q CB 0.327 28.652 28.738 -0.688 0.000 1.218 32 Q HN 0.836 nan 8.270 nan 0.000 0.405 33 F N 2.423 122.203 119.950 -0.284 0.000 2.778 33 F HA 0.299 4.657 4.527 -0.283 0.000 0.314 33 F C -0.382 175.284 175.800 -0.223 0.000 1.073 33 F CA -0.341 57.484 58.000 -0.293 0.000 1.218 33 F CB 0.274 39.050 39.000 -0.374 0.000 1.037 33 F HN 0.188 nan 8.300 nan 0.000 0.594 34 V N 0.207 119.705 119.914 -0.694 0.000 3.181 34 V HA 0.849 4.804 4.120 -0.275 0.000 0.308 34 V C -0.915 175.024 176.094 -0.258 0.000 1.214 34 V CA -1.163 60.923 62.300 -0.356 0.000 1.053 34 V CB 1.900 33.551 31.823 -0.287 0.000 1.069 34 V HN 0.611 nan 8.190 nan 0.000 0.441 35 R N 1.022 121.469 120.500 -0.089 0.000 2.692 35 R HA 0.811 4.985 4.340 -0.275 0.000 0.269 35 R C -2.386 173.970 176.300 0.093 0.000 1.030 35 R CA -0.652 55.419 56.100 -0.048 0.000 0.882 35 R CB 2.049 32.294 30.300 -0.093 0.000 1.250 35 R HN 0.982 nan 8.270 nan 0.000 0.465 36 F N 1.655 121.567 119.950 -0.064 0.000 2.574 36 F HA 0.459 4.817 4.527 -0.281 0.000 0.313 36 F C -1.764 174.018 175.800 -0.030 0.000 1.130 36 F CA -0.582 57.412 58.000 -0.009 0.000 0.936 36 F CB 2.372 41.413 39.000 0.068 0.000 1.219 36 F HN 0.732 nan 8.300 nan 0.000 0.445 37 D N 3.515 123.543 120.400 -0.621 0.000 2.620 37 D HA 0.223 4.697 4.640 -0.275 0.000 0.252 37 D C 0.374 176.301 176.300 -0.622 0.000 1.207 37 D CA -0.150 53.599 54.000 -0.420 0.000 0.884 37 D CB 2.315 42.971 40.800 -0.240 0.000 1.262 37 D HN 0.507 nan 8.370 nan 0.000 0.552 38 S N 2.357 117.909 115.700 -0.247 0.000 2.392 38 S HA -0.181 4.124 4.470 -0.275 0.000 0.232 38 S C 0.845 175.396 174.600 -0.082 0.000 1.041 38 S CA 1.347 59.528 58.200 -0.033 0.000 1.026 38 S CB 0.025 63.352 63.200 0.211 0.000 0.845 38 S HN 0.526 nan 8.310 nan 0.000 0.465 39 D N 0.630 120.975 120.400 -0.091 0.000 2.340 39 D HA 0.326 4.800 4.640 -0.275 0.000 0.220 39 D C 0.465 176.704 176.300 -0.103 0.000 1.039 39 D CA 0.263 54.222 54.000 -0.069 0.000 0.866 39 D CB 0.057 40.832 40.800 -0.042 0.000 0.913 39 D HN 0.396 nan 8.370 nan 0.000 0.523 40 A N 0.240 122.959 122.820 -0.169 0.000 2.271 40 A HA 0.623 4.778 4.320 -0.275 0.000 0.288 40 A C 1.420 178.927 177.584 -0.127 0.000 1.094 40 A CA 0.148 52.093 52.037 -0.152 0.000 0.828 40 A CB 0.809 19.696 19.000 -0.188 0.000 1.091 40 A HN 0.097 nan 8.150 nan 0.000 0.493 41 A N 0.147 122.910 122.820 -0.095 0.000 1.970 41 A HA 0.048 4.203 4.320 -0.275 0.000 0.216 41 A C 2.338 179.885 177.584 -0.060 0.000 1.170 41 A CA 1.883 53.880 52.037 -0.066 0.000 0.645 41 A CB -0.986 17.982 19.000 -0.053 0.000 0.816 41 A HN 1.570 nan 8.150 nan 0.000 0.447 42 S N -1.685 113.968 115.700 -0.078 0.000 2.368 42 S HA -0.181 4.123 4.470 -0.275 0.000 0.225 42 S C 0.914 175.505 174.600 -0.016 0.000 1.030 42 S CA 1.299 59.468 58.200 -0.052 0.000 0.999 42 S CB -0.273 62.886 63.200 -0.069 0.000 0.844 42 S HN 0.512 nan 8.310 nan 0.000 0.459 43 Q N 0.249 120.022 119.800 -0.045 0.000 2.493 43 Q HA -0.097 4.078 4.340 -0.275 0.000 0.278 43 Q C -0.473 175.665 176.000 0.230 0.000 1.216 43 Q CA 0.884 56.725 55.803 0.063 0.000 0.875 43 Q CB -1.682 27.116 28.738 0.101 0.000 1.262 43 Q HN 0.768 nan 8.270 nan 0.000 0.468 44 R N -0.703 119.903 120.500 0.176 0.000 2.808 44 R HA 0.582 4.756 4.340 -0.275 0.000 0.272 44 R C -0.051 176.450 176.300 0.335 0.000 0.995 44 R CA -1.251 55.001 56.100 0.253 0.000 0.917 44 R CB 1.018 31.379 30.300 0.102 0.000 1.217 44 R HN 0.097 nan 8.270 nan 0.000 0.471 45 M N 1.851 121.662 119.600 0.352 0.000 2.238 45 M HA 0.084 4.399 4.480 -0.275 0.000 0.350 45 M C -0.839 175.593 176.300 0.221 0.000 1.321 45 M CA 1.141 56.652 55.300 0.352 0.000 1.097 45 M CB 0.388 33.198 32.600 0.349 0.000 1.713 45 M HN 0.378 nan 8.290 nan 0.000 0.455 46 E N 6.318 126.572 120.200 0.090 0.000 2.288 46 E HA 0.518 4.703 4.350 -0.275 0.000 0.268 46 E C -2.568 173.944 176.600 -0.147 0.000 0.885 46 E CA -2.143 54.143 56.400 -0.189 0.000 0.767 46 E CB 1.374 30.975 29.700 -0.165 0.000 1.220 46 E HN 0.468 nan 8.360 nan 0.000 0.427 47 P HA 0.130 nan 4.420 nan 0.000 0.275 47 P C -0.250 176.975 177.300 -0.123 0.000 1.227 47 P CA -0.319 62.729 63.100 -0.087 0.000 0.781 47 P CB 0.944 32.531 31.700 -0.188 0.000 0.906 48 R N 0.754 121.179 120.500 -0.125 0.000 2.566 48 R HA 0.544 4.719 4.340 -0.275 0.000 0.388 48 R C -0.148 176.070 176.300 -0.136 0.000 0.989 48 R CA -0.310 55.706 56.100 -0.140 0.000 1.164 48 R CB 0.667 30.869 30.300 -0.163 0.000 1.459 48 R HN 0.587 nan 8.270 nan 0.000 0.553 49 A N 0.620 123.325 122.820 -0.192 0.000 2.517 49 A HA 0.570 4.725 4.320 -0.275 0.000 0.297 49 A C -2.372 175.046 177.584 -0.276 0.000 1.050 49 A CA -1.070 50.841 52.037 -0.210 0.000 0.694 49 A CB 1.870 20.735 19.000 -0.225 0.000 1.277 49 A HN -0.188 nan 8.150 nan 0.000 0.400 50 P HA -0.184 nan 4.420 nan 0.000 0.215 50 P C 1.672 178.974 177.300 0.003 0.000 1.157 50 P CA 2.155 65.240 63.100 -0.024 0.000 0.874 50 P CB -0.166 31.564 31.700 0.050 0.000 0.790 51 W N -0.276 121.039 121.300 0.025 0.000 2.350 51 W HA -0.117 4.371 4.660 -0.287 0.000 0.289 51 W C 1.435 177.974 176.519 0.034 0.000 1.215 51 W CA 0.392 57.747 57.345 0.017 0.000 1.236 51 W CB -1.654 27.796 29.460 -0.017 0.000 1.130 51 W HN -0.072 nan 8.180 nan 0.000 0.541 52 I N 1.887 122.115 120.570 -0.570 0.000 3.251 52 I HA -0.078 3.927 4.170 -0.275 0.000 0.277 52 I C 2.143 178.297 176.117 0.063 0.000 1.268 52 I CA 0.968 62.023 61.300 -0.408 0.000 1.449 52 I CB -0.414 37.178 38.000 -0.680 0.000 1.083 52 I HN -0.080 nan 8.210 nan 0.000 0.464 53 E N -0.201 120.044 120.200 0.074 0.000 2.333 53 E HA -0.247 3.938 4.350 -0.275 0.000 0.198 53 E C 1.605 178.331 176.600 0.210 0.000 1.007 53 E CA 0.640 57.145 56.400 0.175 0.000 0.845 53 E CB -0.032 29.695 29.700 0.045 0.000 0.766 53 E HN 0.562 nan 8.360 nan 0.000 0.507 54 Q N 0.539 120.434 119.800 0.159 0.000 2.472 54 Q HA 0.000 4.175 4.340 -0.275 0.000 0.208 54 Q C 0.133 176.219 176.000 0.143 0.000 0.958 54 Q CA 0.495 56.384 55.803 0.143 0.000 0.932 54 Q CB 0.320 29.131 28.738 0.122 0.000 1.007 54 Q HN 0.110 nan 8.270 nan 0.000 0.508 55 E N 0.190 120.466 120.200 0.126 0.000 2.398 55 E HA 0.201 4.386 4.350 -0.275 0.000 0.263 55 E C 0.300 177.044 176.600 0.239 0.000 1.046 55 E CA 0.241 56.649 56.400 0.014 0.000 0.908 55 E CB 0.887 30.273 29.700 -0.523 0.000 0.963 55 E HN 0.277 nan 8.360 nan 0.000 0.431 56 G N 2.068 111.003 108.800 0.225 0.000 2.531 56 G HA2 0.212 4.006 3.960 -0.275 0.000 0.281 56 G HA3 0.212 4.006 3.960 -0.275 0.000 0.281 56 G C -1.612 173.527 174.900 0.398 0.000 1.382 56 G CA -0.719 44.557 45.100 0.295 0.000 1.045 56 G HN 0.307 nan 8.290 nan 0.000 0.533 57 P HA -0.101 nan 4.420 nan 0.000 0.218 57 P C 1.310 178.754 177.300 0.240 0.000 1.149 57 P CA 0.958 64.239 63.100 0.302 0.000 0.817 57 P CB 0.228 32.044 31.700 0.195 0.000 0.785 58 E N -0.447 119.867 120.200 0.190 0.000 2.110 58 E HA -0.208 3.977 4.350 -0.275 0.000 0.193 58 E C 2.030 178.703 176.600 0.122 0.000 0.988 58 E CA 1.015 57.501 56.400 0.144 0.000 0.804 58 E CB -0.618 29.162 29.700 0.134 0.000 0.745 58 E HN 0.216 nan 8.360 nan 0.000 0.458 59 Y N -0.285 120.020 120.300 0.009 0.000 2.089 59 Y HA -0.243 4.140 4.550 -0.279 0.000 0.282 59 Y C 2.084 177.857 175.900 -0.212 0.000 1.139 59 Y CA 2.383 60.394 58.100 -0.148 0.000 1.123 59 Y CB -0.888 37.403 38.460 -0.282 0.000 0.980 59 Y HN 0.037 nan 8.280 nan 0.000 0.493 60 W N 0.829 122.216 121.300 0.145 0.000 2.363 60 W HA -0.183 4.308 4.660 -0.281 0.000 0.296 60 W C 2.117 178.611 176.519 -0.041 0.000 1.212 60 W CA 1.153 58.514 57.345 0.027 0.000 1.260 60 W CB -0.393 29.142 29.460 0.125 0.000 1.131 60 W HN 0.099 nan 8.180 nan 0.000 0.530 61 D N -0.739 119.773 120.400 0.187 0.000 2.144 61 D HA -0.101 4.374 4.640 -0.275 0.000 0.200 61 D C 2.388 178.697 176.300 0.015 0.000 0.978 61 D CA 1.725 55.789 54.000 0.107 0.000 0.833 61 D CB -0.980 39.878 40.800 0.098 0.000 0.961 61 D HN 0.191 nan 8.370 nan 0.000 0.470 62 G N 0.623 109.387 108.800 -0.060 0.000 2.394 62 G HA2 -0.195 3.600 3.960 -0.275 0.000 0.215 62 G HA3 -0.195 3.600 3.960 -0.275 0.000 0.215 62 G C 1.530 176.320 174.900 -0.184 0.000 1.165 62 G CA 0.317 45.345 45.100 -0.120 0.000 0.784 62 G HN 0.111 nan 8.290 nan 0.000 0.535 63 E N 0.604 120.627 120.200 -0.296 0.000 2.150 63 E HA -0.060 4.124 4.350 -0.275 0.000 0.193 63 E C 2.736 179.265 176.600 -0.119 0.000 0.985 63 E CA 1.074 57.302 56.400 -0.286 0.000 0.814 63 E CB -0.676 28.757 29.700 -0.445 0.000 0.752 63 E HN 0.314 nan 8.360 nan 0.000 0.466 64 T N 1.108 115.651 114.554 -0.018 0.000 2.777 64 T HA -0.135 4.050 4.350 -0.275 0.000 0.266 64 T C 1.934 176.614 174.700 -0.034 0.000 1.040 64 T CA 1.299 63.419 62.100 0.034 0.000 1.141 64 T CB -0.051 68.889 68.868 0.120 0.000 0.868 64 T HN 0.153 nan 8.240 nan 0.000 0.444 65 R N 1.253 121.732 120.500 -0.034 0.000 2.083 65 R HA -0.102 4.072 4.340 -0.275 0.000 0.237 65 R C 2.220 178.481 176.300 -0.065 0.000 1.137 65 R CA 1.563 57.639 56.100 -0.040 0.000 0.951 65 R CB -0.076 30.206 30.300 -0.031 0.000 0.851 65 R HN 0.322 nan 8.270 nan 0.000 0.434 66 K N -0.193 120.157 120.400 -0.083 0.000 2.103 66 K HA -0.063 4.092 4.320 -0.275 0.000 0.204 66 K C 2.005 178.571 176.600 -0.056 0.000 1.052 66 K CA 1.072 57.328 56.287 -0.053 0.000 0.945 66 K CB -0.127 32.326 32.500 -0.079 0.000 0.722 66 K HN 0.060 nan 8.250 nan 0.000 0.443 67 V N 1.908 121.710 119.914 -0.186 0.000 2.515 67 V HA -0.231 3.724 4.120 -0.275 0.000 0.250 67 V C 1.762 177.654 176.094 -0.337 0.000 1.058 67 V CA 1.732 63.865 62.300 -0.278 0.000 1.064 67 V CB -0.175 31.430 31.823 -0.365 0.000 0.675 67 V HN 0.244 nan 8.190 nan 0.000 0.461 68 K N -0.030 120.186 120.400 -0.306 0.000 2.097 68 K HA -0.055 4.099 4.320 -0.275 0.000 0.205 68 K C 2.242 178.749 176.600 -0.154 0.000 1.050 68 K CA 1.372 57.520 56.287 -0.232 0.000 0.938 68 K CB -0.389 32.049 32.500 -0.103 0.000 0.718 68 K HN 0.535 nan 8.250 nan 0.000 0.442 69 A N 1.177 123.943 122.820 -0.090 0.000 1.902 69 A HA -0.189 3.966 4.320 -0.275 0.000 0.217 69 A C 1.819 179.343 177.584 -0.101 0.000 1.181 69 A CA 1.298 53.287 52.037 -0.081 0.000 0.623 69 A CB -0.783 18.183 19.000 -0.057 0.000 0.818 69 A HN 0.321 nan 8.150 nan 0.000 0.443 70 H N -0.909 118.040 119.070 -0.202 0.000 2.319 70 H HA -0.137 4.254 4.556 -0.275 0.000 0.299 70 H C 2.709 177.824 175.328 -0.356 0.000 1.092 70 H CA 1.646 57.577 56.048 -0.195 0.000 1.302 70 H CB -0.117 29.584 29.762 -0.101 0.000 1.373 70 H HN 0.593 nan 8.280 nan 0.000 0.497 71 S N 0.216 115.562 115.700 -0.590 0.000 2.359 71 S HA -0.190 4.114 4.470 -0.275 0.000 0.224 71 S C 2.136 176.463 174.600 -0.455 0.000 1.035 71 S CA 1.258 58.791 58.200 -1.112 0.000 1.018 71 S CB -0.020 62.706 63.200 -0.789 0.000 0.876 71 S HN 0.324 nan 8.310 nan 0.000 0.448 72 Q N 0.449 120.092 119.800 -0.262 0.000 2.124 72 Q HA -0.058 4.117 4.340 -0.275 0.000 0.202 72 Q C 2.370 178.283 176.000 -0.146 0.000 0.977 72 Q CA 1.852 57.561 55.803 -0.156 0.000 0.850 72 Q CB -1.345 27.324 28.738 -0.115 0.000 0.901 72 Q HN 0.616 nan 8.270 nan 0.000 0.429 73 T N -0.346 114.099 114.554 -0.182 0.000 2.777 73 T HA -0.125 4.060 4.350 -0.275 0.000 0.266 73 T C 1.475 176.061 174.700 -0.190 0.000 1.040 73 T CA 1.471 63.452 62.100 -0.198 0.000 1.141 73 T CB -0.259 68.447 68.868 -0.270 0.000 0.868 73 T HN 0.440 nan 8.240 nan 0.000 0.444 74 H N 0.361 119.350 119.070 -0.136 0.000 2.457 74 H HA 0.113 4.507 4.556 -0.271 0.000 0.294 74 H C 2.479 177.789 175.328 -0.029 0.000 1.064 74 H CA 1.077 57.103 56.048 -0.037 0.000 1.330 74 H CB 0.045 29.806 29.762 -0.002 0.000 1.395 74 H HN 0.124 nan 8.280 nan 0.000 0.541 75 R N 0.598 121.108 120.500 0.017 0.000 2.075 75 R HA -0.099 4.075 4.340 -0.275 0.000 0.232 75 R C 1.658 177.953 176.300 -0.009 0.000 1.126 75 R CA 1.378 57.486 56.100 0.014 0.000 0.963 75 R CB -0.157 30.133 30.300 -0.016 0.000 0.858 75 R HN 0.205 nan 8.270 nan 0.000 0.435 76 V N 1.549 121.436 119.914 -0.046 0.000 2.453 76 V HA -0.171 3.784 4.120 -0.275 0.000 0.247 76 V C 1.619 177.660 176.094 -0.089 0.000 1.048 76 V CA 1.804 64.064 62.300 -0.068 0.000 1.049 76 V CB -0.450 31.323 31.823 -0.083 0.000 0.672 76 V HN 0.302 nan 8.190 nan 0.000 0.457 77 D N 0.492 120.845 120.400 -0.078 0.000 2.123 77 D HA -0.151 4.324 4.640 -0.275 0.000 0.196 77 D C 2.114 178.354 176.300 -0.100 0.000 0.992 77 D CA 1.221 55.164 54.000 -0.096 0.000 0.833 77 D CB -0.294 40.501 40.800 -0.008 0.000 0.954 77 D HN 0.337 nan 8.370 nan 0.000 0.455 78 L N 0.371 121.589 121.223 -0.008 0.000 2.079 78 L HA -0.104 4.070 4.340 -0.275 0.000 0.210 78 L C 2.525 179.366 176.870 -0.048 0.000 1.081 78 L CA 1.522 56.375 54.840 0.022 0.000 0.752 78 L CB -0.543 41.581 42.059 0.107 0.000 0.896 78 L HN 0.098 nan 8.230 nan 0.000 0.433 79 G N -1.351 107.407 108.800 -0.071 0.000 2.403 79 G HA2 -0.173 3.622 3.960 -0.275 0.000 0.216 79 G HA3 -0.173 3.622 3.960 -0.275 0.000 0.216 79 G C 1.562 176.343 174.900 -0.198 0.000 1.154 79 G CA 1.005 46.047 45.100 -0.097 0.000 0.784 79 G HN 0.279 nan 8.290 nan 0.000 0.538 80 T N 1.718 116.099 114.554 -0.289 0.000 2.652 80 T HA -0.092 4.092 4.350 -0.275 0.000 0.267 80 T C 2.427 176.687 174.700 -0.732 0.000 1.039 80 T CA 1.106 62.889 62.100 -0.530 0.000 1.153 80 T CB -0.303 68.231 68.868 -0.556 0.000 0.863 80 T HN 0.137 nan 8.240 nan 0.000 0.428 81 L N 0.493 121.355 121.223 -0.601 0.000 2.083 81 L HA -0.080 4.095 4.340 -0.275 0.000 0.209 81 L C 2.886 179.642 176.870 -0.190 0.000 1.083 81 L CA 1.308 55.836 54.840 -0.519 0.000 0.752 81 L CB -0.509 41.015 42.059 -0.890 0.000 0.899 81 L HN 0.166 nan 8.230 nan 0.000 0.433 82 R N 0.276 120.681 120.500 -0.159 0.000 2.091 82 R HA -0.157 4.018 4.340 -0.275 0.000 0.238 82 R C 2.231 178.522 176.300 -0.016 0.000 1.136 82 R CA 1.618 57.692 56.100 -0.045 0.000 0.959 82 R CB -0.501 29.771 30.300 -0.048 0.000 0.856 82 R HN 0.403 nan 8.270 nan 0.000 0.437 83 G N -0.334 108.409 108.800 -0.095 0.000 2.402 83 G HA2 -0.249 3.545 3.960 -0.275 0.000 0.216 83 G HA3 -0.249 3.545 3.960 -0.275 0.000 0.216 83 G C 0.975 175.878 174.900 0.004 0.000 1.162 83 G CA 0.487 45.550 45.100 -0.062 0.000 0.777 83 G HN 0.290 nan 8.290 nan 0.000 0.539 84 Y N -0.085 120.122 120.300 -0.155 0.000 2.207 84 Y HA -0.044 4.341 4.550 -0.276 0.000 0.287 84 Y C 2.123 177.816 175.900 -0.346 0.000 1.156 84 Y CA 0.153 58.077 58.100 -0.294 0.000 1.182 84 Y CB -0.784 37.412 38.460 -0.441 0.000 0.979 84 Y HN 0.311 nan 8.280 nan 0.000 0.521 85 Y N -0.247 120.130 120.300 0.129 0.000 2.461 85 Y HA 0.122 4.507 4.550 -0.275 0.000 0.277 85 Y C 0.875 176.815 175.900 0.067 0.000 1.182 85 Y CA -0.182 57.981 58.100 0.105 0.000 1.276 85 Y CB -0.493 38.053 38.460 0.144 0.000 1.087 85 Y HN 0.097 nan 8.280 nan 0.000 0.519 86 N N 1.539 120.324 118.700 0.141 0.000 2.714 86 N HA -0.242 4.333 4.740 -0.275 0.000 0.253 86 N C -0.854 174.719 175.510 0.106 0.000 1.024 86 N CA 0.485 53.591 53.050 0.094 0.000 0.726 86 N CB -0.917 37.615 38.487 0.077 0.000 0.908 86 N HN 0.498 nan 8.380 nan 0.000 0.542 87 Q N -0.081 119.780 119.800 0.102 0.000 2.214 87 Q HA 0.427 4.602 4.340 -0.275 0.000 0.251 87 Q C 0.192 176.245 176.000 0.088 0.000 0.936 87 Q CA -0.596 55.265 55.803 0.096 0.000 0.894 87 Q CB 1.361 30.124 28.738 0.041 0.000 1.252 87 Q HN 0.457 nan 8.270 nan 0.000 0.448 88 S N 0.606 116.373 115.700 0.111 0.000 2.573 88 S HA -0.060 4.245 4.470 -0.275 0.000 0.277 88 S C 0.681 175.350 174.600 0.115 0.000 1.346 88 S CA -0.045 58.214 58.200 0.097 0.000 1.034 88 S CB 0.857 64.111 63.200 0.090 0.000 0.879 88 S HN 0.773 nan 8.310 nan 0.000 0.528 89 E N 2.134 122.384 120.200 0.083 0.000 2.502 89 E HA 0.183 4.368 4.350 -0.275 0.000 0.194 89 E C 1.522 178.171 176.600 0.081 0.000 1.062 89 E CA 0.568 57.017 56.400 0.082 0.000 0.867 89 E CB -0.277 29.455 29.700 0.053 0.000 0.888 89 E HN 0.777 nan 8.360 nan 0.000 0.510 90 A N 0.152 123.017 122.820 0.075 0.000 2.081 90 A HA 0.253 4.407 4.320 -0.275 0.000 0.214 90 A C 1.285 178.893 177.584 0.039 0.000 1.158 90 A CA 0.506 52.574 52.037 0.051 0.000 0.724 90 A CB 0.110 19.132 19.000 0.036 0.000 0.826 90 A HN 0.243 nan 8.150 nan 0.000 0.463 91 G N -0.357 108.480 108.800 0.061 0.000 2.420 91 G HA2 0.414 4.209 3.960 -0.275 0.000 0.284 91 G HA3 0.414 4.209 3.960 -0.275 0.000 0.284 91 G C -0.120 174.693 174.900 -0.145 0.000 1.177 91 G CA 0.161 45.224 45.100 -0.061 0.000 0.841 91 G HN 0.191 nan 8.290 nan 0.000 0.527 92 S N 0.587 116.140 115.700 -0.244 0.000 2.499 92 S HA 0.412 4.716 4.470 -0.275 0.000 0.275 92 S C -0.295 174.034 174.600 -0.451 0.000 1.257 92 S CA -0.519 57.562 58.200 -0.199 0.000 1.050 92 S CB 0.014 63.145 63.200 -0.116 0.000 0.937 92 S HN 0.601 nan 8.310 nan 0.000 0.490 93 H N 1.539 120.621 119.070 0.021 0.000 2.710 93 H HA 0.561 4.952 4.556 -0.276 0.000 0.361 93 H C -0.354 174.990 175.328 0.026 0.000 1.175 93 H CA -0.553 55.488 56.048 -0.012 0.000 1.206 93 H CB 1.931 31.733 29.762 0.067 0.000 1.750 93 H HN 0.484 nan 8.280 nan 0.000 0.553 94 T N 1.779 116.388 114.554 0.092 0.000 2.841 94 T HA 0.439 4.624 4.350 -0.275 0.000 0.285 94 T C -0.822 173.978 174.700 0.167 0.000 0.991 94 T CA -0.674 61.481 62.100 0.092 0.000 0.966 94 T CB 1.010 69.884 68.868 0.011 0.000 0.962 94 T HN 0.184 nan 8.240 nan 0.000 0.438 95 V N 3.805 123.833 119.914 0.191 0.000 2.555 95 V HA 0.551 4.506 4.120 -0.275 0.000 0.302 95 V C -0.460 175.656 176.094 0.036 0.000 1.038 95 V CA -0.735 61.660 62.300 0.157 0.000 0.887 95 V CB 1.938 33.893 31.823 0.220 0.000 0.991 95 V HN 0.832 nan 8.190 nan 0.000 0.434 96 Q N 3.198 122.959 119.800 -0.064 0.000 2.372 96 Q HA 0.644 4.819 4.340 -0.275 0.000 0.273 96 Q C -0.918 175.035 176.000 -0.078 0.000 1.078 96 Q CA -0.693 55.100 55.803 -0.015 0.000 0.806 96 Q CB 3.228 31.996 28.738 0.050 0.000 1.332 96 Q HN 0.626 nan 8.270 nan 0.000 0.435 97 R N 2.481 123.051 120.500 0.117 0.000 2.628 97 R HA 0.603 4.777 4.340 -0.275 0.000 0.288 97 R C -1.678 174.814 176.300 0.321 0.000 0.980 97 R CA -0.582 55.659 56.100 0.235 0.000 0.891 97 R CB 1.606 32.163 30.300 0.429 0.000 1.188 97 R HN 0.609 nan 8.270 nan 0.000 0.450 98 M N 5.538 125.261 119.600 0.204 0.000 2.267 98 M HA 0.325 4.640 4.480 -0.275 0.000 0.289 98 M C -2.074 174.317 176.300 0.151 0.000 1.043 98 M CA -0.653 54.675 55.300 0.047 0.000 0.928 98 M CB 1.735 34.315 32.600 -0.034 0.000 1.613 98 M HN 0.719 nan 8.290 nan 0.000 0.450 99 Y N 1.970 122.358 120.300 0.146 0.000 2.615 99 Y HA 0.955 5.347 4.550 -0.264 0.000 0.341 99 Y C -0.495 175.592 175.900 0.311 0.000 1.089 99 Y CA -0.512 57.763 58.100 0.291 0.000 1.049 99 Y CB 1.274 40.005 38.460 0.451 0.000 1.296 99 Y HN 0.904 nan 8.280 nan 0.000 0.470 100 G N -0.600 108.613 108.800 0.688 0.000 2.317 100 G HA2 0.475 4.269 3.960 -0.275 0.000 0.293 100 G HA3 0.475 4.269 3.960 -0.275 0.000 0.293 100 G C -1.680 173.535 174.900 0.524 0.000 1.287 100 G CA -0.427 45.005 45.100 0.554 0.000 0.850 100 G HN 1.655 nan 8.290 nan 0.000 0.515 101 c N -0.858 117.974 118.600 0.387 0.000 2.994 101 c HA 0.905 5.310 4.570 -0.275 0.000 0.305 101 c C -1.383 172.825 174.090 0.197 0.000 1.251 101 c CA -1.217 55.292 56.329 0.301 0.000 1.478 101 c CB 1.696 44.368 42.510 0.270 0.000 1.922 101 c HN 0.756 nan 8.230 nan 0.000 0.472 102 D N 1.059 121.510 120.400 0.085 0.000 2.342 102 D HA 0.680 5.154 4.640 -0.275 0.000 0.243 102 D C -0.270 175.979 176.300 -0.085 0.000 1.019 102 D CA -0.111 53.908 54.000 0.032 0.000 0.864 102 D CB 2.148 42.979 40.800 0.053 0.000 1.315 102 D HN 0.956 nan 8.370 nan 0.000 0.468 103 V N -1.681 118.223 119.914 -0.017 0.000 2.914 103 V HA 0.953 4.908 4.120 -0.275 0.000 0.314 103 V C 0.507 176.626 176.094 0.041 0.000 1.084 103 V CA -0.739 61.565 62.300 0.008 0.000 0.963 103 V CB 1.556 33.413 31.823 0.056 0.000 1.025 103 V HN 0.527 nan 8.190 nan 0.000 0.432 104 G N 1.376 110.216 108.800 0.066 0.000 2.509 104 G HA2 0.407 4.202 3.960 -0.275 0.000 0.269 104 G HA3 0.407 4.202 3.960 -0.275 0.000 0.269 104 G C 1.016 176.012 174.900 0.160 0.000 1.416 104 G CA 0.100 45.242 45.100 0.069 0.000 1.052 104 G HN 1.512 nan 8.290 nan 0.000 0.542 105 S N -0.513 115.256 115.700 0.115 0.000 2.474 105 S HA -0.126 4.178 4.470 -0.275 0.000 0.235 105 S C 1.394 176.089 174.600 0.158 0.000 0.997 105 S CA 1.619 59.904 58.200 0.142 0.000 0.949 105 S CB -0.183 63.049 63.200 0.053 0.000 0.766 105 S HN 0.633 nan 8.310 nan 0.000 0.517 106 D N -1.133 119.351 120.400 0.140 0.000 2.340 106 D HA -0.054 4.421 4.640 -0.275 0.000 0.220 106 D C -0.160 176.285 176.300 0.242 0.000 1.039 106 D CA -0.323 53.736 54.000 0.099 0.000 0.866 106 D CB -0.828 40.012 40.800 0.067 0.000 0.913 106 D HN 0.411 nan 8.370 nan 0.000 0.523 107 W N 0.527 121.859 121.300 0.054 0.000 3.750 107 W HA -0.224 4.274 4.660 -0.270 0.000 0.329 107 W C -0.393 176.161 176.519 0.057 0.000 1.247 107 W CA -0.441 56.943 57.345 0.064 0.000 0.698 107 W CB -2.593 26.892 29.460 0.041 0.000 2.324 107 W HN 0.086 nan 8.180 nan 0.000 1.357 108 R N -0.124 120.521 120.500 0.242 0.000 2.664 108 R HA 0.519 4.694 4.340 -0.275 0.000 0.286 108 R C 0.120 176.520 176.300 0.166 0.000 0.967 108 R CA -1.318 54.895 56.100 0.189 0.000 0.933 108 R CB 0.851 31.243 30.300 0.154 0.000 1.146 108 R HN -0.166 nan 8.270 nan 0.000 0.468 109 F N 2.787 122.769 119.950 0.053 0.000 2.500 109 F HA -0.173 4.190 4.527 -0.274 0.000 0.409 109 F C 0.401 176.220 175.800 0.032 0.000 0.982 109 F CA 0.563 58.584 58.000 0.035 0.000 1.163 109 F CB 0.427 39.437 39.000 0.016 0.000 0.942 109 F HN 0.441 nan 8.300 nan 0.000 0.535 110 L N 6.110 126.932 121.223 -0.669 0.000 2.526 110 L HA 0.363 4.538 4.340 -0.275 0.000 0.210 110 L C 0.132 176.568 176.870 -0.723 0.000 1.048 110 L CA 0.871 55.429 54.840 -0.470 0.000 0.852 110 L CB -0.185 41.739 42.059 -0.225 0.000 1.128 110 L HN 0.753 nan 8.230 nan 0.000 0.482 111 R N -1.519 118.369 120.500 -1.020 0.000 2.690 111 R HA 0.620 4.795 4.340 -0.275 0.000 0.269 111 R C -1.069 174.866 176.300 -0.608 0.000 1.037 111 R CA -0.471 55.179 56.100 -0.750 0.000 0.877 111 R CB 0.633 30.648 30.300 -0.475 0.000 1.255 111 R HN -0.003 nan 8.270 nan 0.000 0.467 112 G N 1.213 109.838 108.800 -0.291 0.000 2.571 112 G HA2 0.698 4.493 3.960 -0.275 0.000 0.304 112 G HA3 0.698 4.493 3.960 -0.275 0.000 0.304 112 G C -1.872 172.913 174.900 -0.191 0.000 1.314 112 G CA -0.635 44.478 45.100 0.022 0.000 0.975 112 G HN 0.378 nan 8.290 nan 0.000 0.485 113 Y N 0.130 120.582 120.300 0.254 0.000 2.524 113 Y HA 0.636 5.032 4.550 -0.256 0.000 0.347 113 Y C -0.267 175.872 175.900 0.398 0.000 1.005 113 Y CA -1.064 57.193 58.100 0.261 0.000 1.025 113 Y CB 2.762 41.345 38.460 0.205 0.000 1.275 113 Y HN 0.622 nan 8.280 nan 0.000 0.460 114 H N 2.382 121.724 119.070 0.453 0.000 3.289 114 H HA 0.328 4.722 4.556 -0.270 0.000 0.330 114 H C -1.816 173.827 175.328 0.525 0.000 1.187 114 H CA -0.400 55.941 56.048 0.488 0.000 1.601 114 H CB 1.012 31.010 29.762 0.393 0.000 1.997 114 H HN 0.943 nan 8.280 nan 0.000 0.489 115 Q N 2.969 122.932 119.800 0.270 0.000 2.399 115 Q HA 0.430 4.604 4.340 -0.275 0.000 0.276 115 Q C -1.612 174.622 176.000 0.390 0.000 1.098 115 Q CA -1.107 54.920 55.803 0.374 0.000 0.827 115 Q CB 3.360 32.282 28.738 0.307 0.000 1.386 115 Q HN 0.500 nan 8.270 nan 0.000 0.443 116 Y N -0.097 120.408 120.300 0.341 0.000 2.442 116 Y HA 0.640 5.029 4.550 -0.269 0.000 0.330 116 Y C -1.820 174.305 175.900 0.375 0.000 1.100 116 Y CA -0.575 57.747 58.100 0.370 0.000 1.034 116 Y CB 1.611 40.360 38.460 0.482 0.000 1.285 116 Y HN 0.727 nan 8.280 nan 0.000 0.440 117 A N 4.296 127.276 122.820 0.266 0.000 2.413 117 A HA 0.719 4.873 4.320 -0.275 0.000 0.307 117 A C -2.588 175.179 177.584 0.305 0.000 1.087 117 A CA -0.622 51.614 52.037 0.333 0.000 0.750 117 A CB 1.316 20.440 19.000 0.206 0.000 1.296 117 A HN 0.648 nan 8.150 nan 0.000 0.423 118 Y N 1.316 121.726 120.300 0.183 0.000 2.326 118 Y HA 0.395 4.779 4.550 -0.277 0.000 0.331 118 Y C -0.303 175.633 175.900 0.060 0.000 0.962 118 Y CA -1.176 56.972 58.100 0.081 0.000 1.167 118 Y CB 0.923 39.397 38.460 0.022 0.000 1.148 118 Y HN 0.885 nan 8.280 nan 0.000 0.463 119 D N 4.645 124.899 120.400 -0.245 0.000 2.689 119 D HA -0.185 4.289 4.640 -0.275 0.000 0.237 119 D C 1.166 177.413 176.300 -0.088 0.000 1.148 119 D CA 1.810 55.666 54.000 -0.242 0.000 0.656 119 D CB -1.067 39.489 40.800 -0.407 0.000 1.050 119 D HN 1.223 nan 8.370 nan 0.000 0.426 120 G N -0.644 108.152 108.800 -0.007 0.000 2.162 120 G HA2 -0.368 3.427 3.960 -0.275 0.000 0.260 120 G HA3 -0.368 3.427 3.960 -0.275 0.000 0.260 120 G C 0.304 175.237 174.900 0.054 0.000 0.976 120 G CA 0.909 46.022 45.100 0.021 0.000 0.655 120 G HN 0.506 nan 8.290 nan 0.000 0.533 121 K N 0.381 120.834 120.400 0.088 0.000 2.318 121 K HA 0.464 4.618 4.320 -0.275 0.000 0.249 121 K C -0.750 175.974 176.600 0.206 0.000 0.942 121 K CA -1.036 55.323 56.287 0.121 0.000 0.808 121 K CB 1.159 33.724 32.500 0.107 0.000 1.189 121 K HN 0.030 nan 8.250 nan 0.000 0.428 122 D N 1.833 122.352 120.400 0.197 0.000 2.531 122 D HA -0.097 4.378 4.640 -0.275 0.000 0.239 122 D C -0.051 176.442 176.300 0.322 0.000 1.144 122 D CA 0.730 54.878 54.000 0.247 0.000 0.869 122 D CB 0.399 41.312 40.800 0.189 0.000 1.160 122 D HN 0.476 nan 8.370 nan 0.000 0.484 123 Y N 3.214 123.674 120.300 0.268 0.000 2.439 123 Y HA 0.369 4.753 4.550 -0.277 0.000 0.281 123 Y C 0.179 176.186 175.900 0.179 0.000 1.145 123 Y CA 0.101 58.357 58.100 0.261 0.000 1.252 123 Y CB 0.667 39.362 38.460 0.392 0.000 1.271 123 Y HN 0.412 nan 8.280 nan 0.000 0.516 124 I N 0.960 121.689 120.570 0.265 0.000 2.692 124 I HA 0.655 4.660 4.170 -0.275 0.000 0.293 124 I C -1.799 174.587 176.117 0.449 0.000 1.200 124 I CA -0.962 60.424 61.300 0.143 0.000 1.036 124 I CB 1.936 39.837 38.000 -0.165 0.000 1.258 124 I HN 0.188 nan 8.210 nan 0.000 0.421 125 A N 6.370 129.486 122.820 0.493 0.000 2.475 125 A HA 0.682 4.837 4.320 -0.275 0.000 0.301 125 A C -1.685 176.264 177.584 0.608 0.000 1.059 125 A CA -0.558 51.820 52.037 0.568 0.000 0.710 125 A CB 1.724 20.947 19.000 0.372 0.000 1.288 125 A HN 0.639 nan 8.150 nan 0.000 0.408 126 L N 1.667 123.180 121.223 0.484 0.000 2.367 126 L HA 0.335 4.510 4.340 -0.275 0.000 0.275 126 L C 0.466 177.324 176.870 -0.020 0.000 1.129 126 L CA 0.385 55.173 54.840 -0.087 0.000 0.839 126 L CB 0.153 42.093 42.059 -0.197 0.000 1.133 126 L HN 0.713 nan 8.230 nan 0.000 0.453 127 K N 3.244 123.577 120.400 -0.112 0.000 2.149 127 K HA 0.038 4.193 4.320 -0.275 0.000 0.245 127 K C 0.761 177.323 176.600 -0.062 0.000 1.024 127 K CA -0.167 56.097 56.287 -0.038 0.000 0.899 127 K CB 0.556 33.034 32.500 -0.037 0.000 1.038 127 K HN 0.700 nan 8.250 nan 0.000 0.496 128 E N 1.142 121.319 120.200 -0.038 0.000 2.204 128 E HA -0.214 3.970 4.350 -0.275 0.000 0.195 128 E C 1.010 177.584 176.600 -0.044 0.000 0.990 128 E CA 1.645 58.011 56.400 -0.057 0.000 0.821 128 E CB 0.075 29.748 29.700 -0.045 0.000 0.750 128 E HN 0.591 nan 8.360 nan 0.000 0.477 129 D N 0.184 120.557 120.400 -0.045 0.000 2.371 129 D HA -0.173 4.302 4.640 -0.275 0.000 0.221 129 D C 0.950 177.211 176.300 -0.065 0.000 0.986 129 D CA 0.406 54.382 54.000 -0.040 0.000 0.899 129 D CB -0.377 40.401 40.800 -0.037 0.000 0.902 129 D HN 0.385 nan 8.370 nan 0.000 0.530 130 L N -1.851 119.308 121.223 -0.105 0.000 4.001 130 L HA -0.301 3.874 4.340 -0.275 0.000 0.413 130 L C 1.234 177.984 176.870 -0.200 0.000 1.185 130 L CA 0.520 55.269 54.840 -0.152 0.000 0.963 130 L CB -1.684 40.330 42.059 -0.075 0.000 1.976 130 L HN 0.170 nan 8.230 nan 0.000 0.939 131 R N -1.175 119.198 120.500 -0.212 0.000 2.507 131 R HA 0.189 4.364 4.340 -0.275 0.000 0.230 131 R C 0.611 176.769 176.300 -0.238 0.000 0.897 131 R CA 0.775 56.767 56.100 -0.180 0.000 1.006 131 R CB 0.876 31.125 30.300 -0.085 0.000 1.341 131 R HN 0.456 nan 8.270 nan 0.000 0.604 132 S N -1.129 114.401 115.700 -0.284 0.000 2.677 132 S HA 0.565 4.869 4.470 -0.275 0.000 0.304 132 S C -1.156 173.231 174.600 -0.355 0.000 1.108 132 S CA -0.863 57.214 58.200 -0.206 0.000 0.944 132 S CB 1.348 64.518 63.200 -0.050 0.000 1.127 132 S HN 0.155 nan 8.310 nan 0.000 0.511 133 W N 0.038 121.381 121.300 0.071 0.000 2.761 133 W HA 0.551 5.043 4.660 -0.279 0.000 0.340 133 W C -0.526 176.022 176.519 0.047 0.000 1.072 133 W CA -0.603 56.792 57.345 0.084 0.000 1.215 133 W CB 1.982 31.497 29.460 0.092 0.000 1.420 133 W HN 0.471 nan 8.180 nan 0.000 0.519 134 T N 2.817 117.560 114.554 0.315 0.000 2.801 134 T HA 0.574 4.758 4.350 -0.275 0.000 0.306 134 T C -0.209 174.558 174.700 0.111 0.000 1.020 134 T CA -0.370 61.835 62.100 0.174 0.000 0.948 134 T CB 0.320 69.280 68.868 0.153 0.000 0.962 134 T HN 0.462 nan 8.240 nan 0.000 0.465 135 A N 2.349 125.178 122.820 0.015 0.000 2.276 135 A HA 0.739 4.893 4.320 -0.275 0.000 0.316 135 A C 1.290 178.811 177.584 -0.106 0.000 1.229 135 A CA -0.639 51.318 52.037 -0.134 0.000 0.851 135 A CB 0.546 19.417 19.000 -0.215 0.000 1.165 135 A HN 0.904 nan 8.150 nan 0.000 0.513 136 A N 2.227 124.966 122.820 -0.135 0.000 2.067 136 A HA 0.344 4.499 4.320 -0.275 0.000 0.217 136 A C 0.670 178.237 177.584 -0.028 0.000 1.156 136 A CA 1.617 53.632 52.037 -0.037 0.000 0.683 136 A CB -0.279 18.739 19.000 0.031 0.000 0.808 136 A HN 0.949 nan 8.150 nan 0.000 0.455 137 D N -4.863 115.481 120.400 -0.093 0.000 2.838 137 D HA 0.284 4.759 4.640 -0.275 0.000 0.334 137 D C 0.244 176.454 176.300 -0.150 0.000 1.315 137 D CA -0.644 53.324 54.000 -0.053 0.000 0.917 137 D CB -0.170 40.672 40.800 0.069 0.000 1.435 137 D HN -0.189 nan 8.370 nan 0.000 0.517 138 M N 0.331 119.853 119.600 -0.130 0.000 2.213 138 M HA 0.168 4.482 4.480 -0.275 0.000 0.263 138 M C 1.898 177.988 176.300 -0.351 0.000 1.062 138 M CA 2.086 57.261 55.300 -0.208 0.000 1.105 138 M CB -0.836 31.672 32.600 -0.153 0.000 1.385 138 M HN 0.630 nan 8.290 nan 0.000 0.417 139 A N -0.530 122.066 122.820 -0.372 0.000 1.877 139 A HA -0.053 4.101 4.320 -0.275 0.000 0.216 139 A C 2.343 179.602 177.584 -0.541 0.000 1.186 139 A CA 2.035 53.727 52.037 -0.575 0.000 0.620 139 A CB -1.281 17.366 19.000 -0.588 0.000 0.822 139 A HN 0.508 nan 8.150 nan 0.000 0.443 140 A N -0.974 121.544 122.820 -0.502 0.000 1.902 140 A HA -0.219 3.935 4.320 -0.275 0.000 0.217 140 A C 2.114 179.297 177.584 -0.669 0.000 1.181 140 A CA 1.758 53.283 52.037 -0.854 0.000 0.623 140 A CB -0.573 17.906 19.000 -0.868 0.000 0.818 140 A HN 0.640 nan 8.150 nan 0.000 0.443 141 Q N -0.939 118.534 119.800 -0.545 0.000 2.124 141 Q HA -0.126 4.049 4.340 -0.275 0.000 0.202 141 Q C 2.119 177.557 176.000 -0.937 0.000 0.977 141 Q CA 1.955 57.385 55.803 -0.621 0.000 0.850 141 Q CB -0.280 28.208 28.738 -0.417 0.000 0.901 141 Q HN 0.709 nan 8.270 nan 0.000 0.429 142 T N -0.219 113.897 114.554 -0.729 0.000 2.821 142 T HA -0.119 4.066 4.350 -0.275 0.000 0.267 142 T C 1.839 176.189 174.700 -0.584 0.000 1.046 142 T CA 1.598 63.309 62.100 -0.649 0.000 1.139 142 T CB -0.334 68.100 68.868 -0.725 0.000 0.871 142 T HN 0.308 nan 8.240 nan 0.000 0.454 143 T N 1.583 115.758 114.554 -0.632 0.000 2.788 143 T HA -0.062 4.123 4.350 -0.275 0.000 0.268 143 T C 1.950 176.103 174.700 -0.911 0.000 1.044 143 T CA 1.116 62.762 62.100 -0.756 0.000 1.139 143 T CB -0.137 68.225 68.868 -0.842 0.000 0.867 143 T HN 0.395 nan 8.240 nan 0.000 0.454 144 K N 0.033 119.965 120.400 -0.780 0.000 2.026 144 K HA -0.186 3.969 4.320 -0.275 0.000 0.208 144 K C 2.209 178.645 176.600 -0.272 0.000 1.048 144 K CA 1.397 57.336 56.287 -0.580 0.000 0.929 144 K CB -0.100 32.158 32.500 -0.403 0.000 0.713 144 K HN 0.382 nan 8.250 nan 0.000 0.439 145 H N 0.572 119.498 119.070 -0.239 0.000 2.387 145 H HA -0.065 4.326 4.556 -0.275 0.000 0.299 145 H C 1.953 177.209 175.328 -0.120 0.000 1.090 145 H CA 1.113 57.074 56.048 -0.145 0.000 1.332 145 H CB -0.123 29.557 29.762 -0.136 0.000 1.386 145 H HN 0.218 nan 8.280 nan 0.000 0.516 146 K N -0.121 120.247 120.400 -0.054 0.000 2.026 146 K HA -0.158 3.997 4.320 -0.275 0.000 0.208 146 K C 1.868 178.529 176.600 0.101 0.000 1.048 146 K CA 1.237 57.516 56.287 -0.013 0.000 0.929 146 K CB -0.057 32.393 32.500 -0.083 0.000 0.713 146 K HN 0.217 nan 8.250 nan 0.000 0.439 147 W N 1.587 122.745 121.300 -0.237 0.000 2.425 147 W HA -0.042 4.451 4.660 -0.279 0.000 0.277 147 W C 1.768 178.208 176.519 -0.131 0.000 1.231 147 W CA 0.507 57.690 57.345 -0.270 0.000 1.248 147 W CB -0.502 28.586 29.460 -0.619 0.000 1.117 147 W HN 0.267 nan 8.180 nan 0.000 0.568 148 E N -0.154 120.109 120.200 0.105 0.000 2.046 148 E HA -0.099 4.085 4.350 -0.275 0.000 0.190 148 E C 2.346 178.867 176.600 -0.132 0.000 0.982 148 E CA 1.320 57.754 56.400 0.057 0.000 0.800 148 E CB -0.383 29.372 29.700 0.091 0.000 0.756 148 E HN 0.083 nan 8.360 nan 0.000 0.449 149 A N 1.107 123.892 122.820 -0.060 0.000 2.019 149 A HA -0.034 4.120 4.320 -0.275 0.000 0.219 149 A C 2.158 179.733 177.584 -0.014 0.000 1.164 149 A CA 1.485 53.487 52.037 -0.058 0.000 0.644 149 A CB -0.266 18.735 19.000 0.001 0.000 0.805 149 A HN 0.253 nan 8.150 nan 0.000 0.449 150 A N -2.055 120.773 122.820 0.014 0.000 2.307 150 A HA 0.273 4.427 4.320 -0.275 0.000 0.218 150 A C 0.521 178.180 177.584 0.124 0.000 1.228 150 A CA 0.156 52.237 52.037 0.074 0.000 0.857 150 A CB -0.541 18.483 19.000 0.040 0.000 0.897 150 A HN 0.566 nan 8.150 nan 0.000 0.495 151 H N -1.357 117.751 119.070 0.063 0.000 2.677 151 H HA -0.136 4.255 4.556 -0.276 0.000 0.321 151 H C 1.056 176.407 175.328 0.039 0.000 1.171 151 H CA 0.590 56.675 56.048 0.060 0.000 1.139 151 H CB -1.782 27.994 29.762 0.023 0.000 1.515 151 H HN 0.299 nan 8.280 nan 0.000 0.423 152 V N -0.199 119.773 119.914 0.097 0.000 2.407 152 V HA -0.196 3.759 4.120 -0.275 0.000 0.245 152 V C 2.605 178.760 176.094 0.102 0.000 1.041 152 V CA 1.887 64.189 62.300 0.004 0.000 1.040 152 V CB -0.531 31.158 31.823 -0.224 0.000 0.671 152 V HN 0.685 nan 8.190 nan 0.000 0.455 153 A N 0.232 123.214 122.820 0.270 0.000 1.892 153 A HA -0.281 3.874 4.320 -0.275 0.000 0.218 153 A C 2.099 179.669 177.584 -0.023 0.000 1.188 153 A CA 2.226 54.282 52.037 0.032 0.000 0.631 153 A CB -0.546 18.368 19.000 -0.143 0.000 0.822 153 A HN 0.551 nan 8.150 nan 0.000 0.447 154 E N -0.650 119.573 120.200 0.038 0.000 2.153 154 E HA -0.197 3.988 4.350 -0.275 0.000 0.194 154 E C 2.145 178.745 176.600 0.000 0.000 0.988 154 E CA 1.382 57.797 56.400 0.024 0.000 0.811 154 E CB -0.216 29.529 29.700 0.076 0.000 0.746 154 E HN 0.792 nan 8.360 nan 0.000 0.466 155 Q N -0.236 119.563 119.800 -0.003 0.000 2.083 155 Q HA -0.125 4.050 4.340 -0.275 0.000 0.198 155 Q C 1.776 177.756 176.000 -0.032 0.000 0.969 155 Q CA 0.677 56.462 55.803 -0.029 0.000 0.838 155 Q CB 0.042 28.743 28.738 -0.061 0.000 0.900 155 Q HN 0.210 nan 8.270 nan 0.000 0.436 156 L N 1.099 122.284 121.223 -0.063 0.000 2.046 156 L HA -0.178 3.996 4.340 -0.275 0.000 0.208 156 L C 2.469 179.362 176.870 0.038 0.000 1.077 156 L CA 1.769 56.584 54.840 -0.043 0.000 0.747 156 L CB -0.846 41.146 42.059 -0.112 0.000 0.896 156 L HN 0.208 nan 8.230 nan 0.000 0.432 157 R N -0.844 119.645 120.500 -0.018 0.000 2.081 157 R HA -0.166 4.009 4.340 -0.275 0.000 0.235 157 R C 2.132 178.399 176.300 -0.055 0.000 1.131 157 R CA 1.405 57.478 56.100 -0.044 0.000 0.960 157 R CB -0.170 30.086 30.300 -0.074 0.000 0.856 157 R HN 0.375 nan 8.270 nan 0.000 0.436 158 A N -0.015 122.793 122.820 -0.020 0.000 1.933 158 A HA -0.219 3.936 4.320 -0.275 0.000 0.218 158 A C 1.971 179.578 177.584 0.039 0.000 1.175 158 A CA 1.324 53.353 52.037 -0.013 0.000 0.628 158 A CB -0.766 18.236 19.000 0.003 0.000 0.814 158 A HN 0.629 nan 8.150 nan 0.000 0.444 159 Y N 0.456 120.739 120.300 -0.030 0.000 2.133 159 Y HA -0.107 4.276 4.550 -0.279 0.000 0.287 159 Y C 1.921 177.861 175.900 0.067 0.000 1.134 159 Y CA 1.913 60.023 58.100 0.017 0.000 1.133 159 Y CB -0.330 38.126 38.460 -0.007 0.000 0.987 159 Y HN 0.188 nan 8.280 nan 0.000 0.502 160 L N 0.105 121.358 121.223 0.050 0.000 2.056 160 L HA -0.168 4.006 4.340 -0.275 0.000 0.207 160 L C 2.217 179.096 176.870 0.016 0.000 1.078 160 L CA 1.767 56.644 54.840 0.062 0.000 0.749 160 L CB -0.491 41.730 42.059 0.270 0.000 0.901 160 L HN 0.253 nan 8.230 nan 0.000 0.433 161 E N -0.429 119.621 120.200 -0.250 0.000 2.371 161 E HA -0.020 4.165 4.350 -0.275 0.000 0.194 161 E C 1.672 178.119 176.600 -0.255 0.000 1.012 161 E CA 0.509 56.547 56.400 -0.604 0.000 0.860 161 E CB 0.176 29.398 29.700 -0.797 0.000 0.811 161 E HN 0.536 nan 8.360 nan 0.000 0.502 162 G N 0.276 108.990 108.800 -0.145 0.000 2.754 162 G HA2 -0.083 3.711 3.960 -0.275 0.000 0.210 162 G HA3 -0.083 3.711 3.960 -0.275 0.000 0.210 162 G C 1.287 176.167 174.900 -0.033 0.000 2.092 162 G CA 0.462 45.520 45.100 -0.069 0.000 0.766 162 G HN 0.042 nan 8.290 nan 0.000 0.745 163 T N 0.574 115.129 114.554 0.003 0.000 2.624 163 T HA -0.341 3.844 4.350 -0.275 0.000 0.266 163 T C 2.278 177.002 174.700 0.040 0.000 1.050 163 T CA 1.809 63.972 62.100 0.106 0.000 1.163 163 T CB -0.953 68.006 68.868 0.152 0.000 0.861 163 T HN 0.394 nan 8.240 nan 0.000 0.443 164 c N 0.927 119.326 118.600 -0.334 0.000 2.388 164 c HA -0.096 4.309 4.570 -0.275 0.000 0.277 164 c C 2.827 176.937 174.090 0.033 0.000 1.210 164 c CA 1.036 57.220 56.329 -0.242 0.000 1.743 164 c CB -1.264 41.030 42.510 -0.360 0.000 2.047 164 c HN 0.455 nan 8.230 nan 0.000 0.458 165 V N 0.452 120.392 119.914 0.042 0.000 2.548 165 V HA -0.150 3.804 4.120 -0.275 0.000 0.249 165 V C 2.326 178.416 176.094 -0.006 0.000 1.055 165 V CA 2.189 64.526 62.300 0.062 0.000 1.065 165 V CB -0.749 31.159 31.823 0.142 0.000 0.681 165 V HN 0.608 nan 8.190 nan 0.000 0.462 166 E N -1.028 119.163 120.200 -0.016 0.000 2.051 166 E HA -0.249 3.936 4.350 -0.275 0.000 0.192 166 E C 2.019 178.451 176.600 -0.281 0.000 0.991 166 E CA 1.844 58.168 56.400 -0.127 0.000 0.799 166 E CB -0.192 29.425 29.700 -0.138 0.000 0.748 166 E HN 0.715 nan 8.360 nan 0.000 0.449 167 W N 0.386 121.557 121.300 -0.215 0.000 2.436 167 W HA -0.049 4.445 4.660 -0.277 0.000 0.284 167 W C 2.048 178.193 176.519 -0.623 0.000 1.225 167 W CA -0.029 57.041 57.345 -0.459 0.000 1.271 167 W CB -0.283 28.950 29.460 -0.378 0.000 1.114 167 W HN 0.120 nan 8.180 nan 0.000 0.559 168 L N 1.180 122.334 121.223 -0.115 0.000 2.012 168 L HA -0.191 3.984 4.340 -0.275 0.000 0.210 168 L C 2.264 178.958 176.870 -0.293 0.000 1.073 168 L CA 1.947 56.721 54.840 -0.110 0.000 0.748 168 L CB -0.967 41.051 42.059 -0.069 0.000 0.891 168 L HN -0.057 nan 8.230 nan 0.000 0.431 169 R N -0.970 119.337 120.500 -0.321 0.000 2.073 169 R HA -0.177 3.998 4.340 -0.275 0.000 0.234 169 R C 2.421 178.546 176.300 -0.292 0.000 1.134 169 R CA 1.662 57.527 56.100 -0.391 0.000 0.952 169 R CB -0.452 29.756 30.300 -0.154 0.000 0.850 169 R HN 0.379 nan 8.270 nan 0.000 0.433 170 R N 0.022 120.339 120.500 -0.306 0.000 2.083 170 R HA -0.203 3.972 4.340 -0.275 0.000 0.237 170 R C 1.759 177.996 176.300 -0.105 0.000 1.137 170 R CA 1.688 57.626 56.100 -0.270 0.000 0.951 170 R CB -0.319 29.677 30.300 -0.506 0.000 0.851 170 R HN 0.195 nan 8.270 nan 0.000 0.434 171 Y N 0.954 121.168 120.300 -0.142 0.000 2.181 171 Y HA -0.165 4.220 4.550 -0.274 0.000 0.288 171 Y C 2.188 177.798 175.900 -0.484 0.000 1.146 171 Y CA 0.934 58.902 58.100 -0.219 0.000 1.164 171 Y CB -0.695 37.648 38.460 -0.195 0.000 0.982 171 Y HN 0.072 nan 8.280 nan 0.000 0.515 172 L N -0.381 120.639 121.223 -0.339 0.000 2.046 172 L HA -0.213 3.962 4.340 -0.275 0.000 0.208 172 L C 2.257 178.979 176.870 -0.247 0.000 1.077 172 L CA 1.521 56.076 54.840 -0.476 0.000 0.747 172 L CB -0.534 41.007 42.059 -0.864 0.000 0.896 172 L HN 0.176 nan 8.230 nan 0.000 0.432 173 E N 0.197 120.327 120.200 -0.116 0.000 2.031 173 E HA -0.196 3.988 4.350 -0.275 0.000 0.193 173 E C 1.940 178.513 176.600 -0.045 0.000 0.994 173 E CA 1.521 57.923 56.400 0.003 0.000 0.800 173 E CB -0.173 29.548 29.700 0.035 0.000 0.752 173 E HN 0.513 nan 8.360 nan 0.000 0.447 174 N N -0.262 118.411 118.700 -0.046 0.000 2.166 174 N HA -0.092 4.483 4.740 -0.275 0.000 0.186 174 N C 1.293 176.776 175.510 -0.045 0.000 1.019 174 N CA 0.839 53.899 53.050 0.016 0.000 0.856 174 N CB 0.019 38.592 38.487 0.143 0.000 0.993 174 N HN 0.082 nan 8.380 nan 0.000 0.426 175 G N 0.716 109.313 108.800 -0.337 0.000 3.959 175 G HA2 0.039 3.834 3.960 -0.275 0.000 0.298 175 G HA3 0.039 3.834 3.960 -0.275 0.000 0.298 175 G C 0.908 175.535 174.900 -0.456 0.000 1.211 175 G CA -0.374 44.359 45.100 -0.612 0.000 1.001 175 G HN 0.033 nan 8.290 nan 0.000 0.561 176 K N 1.717 121.982 120.400 -0.226 0.000 2.049 176 K HA -0.209 3.945 4.320 -0.275 0.000 0.219 176 K C 2.516 179.055 176.600 -0.101 0.000 1.056 176 K CA 2.047 58.261 56.287 -0.122 0.000 0.946 176 K CB 0.031 32.507 32.500 -0.040 0.000 0.723 176 K HN 0.497 nan 8.250 nan 0.000 0.453 177 E N -0.294 119.860 120.200 -0.077 0.000 2.118 177 E HA -0.158 4.026 4.350 -0.275 0.000 0.195 177 E C 1.895 178.451 176.600 -0.074 0.000 0.992 177 E CA 1.790 58.162 56.400 -0.046 0.000 0.804 177 E CB -0.932 28.758 29.700 -0.017 0.000 0.741 177 E HN 0.275 nan 8.360 nan 0.000 0.458 178 T N 1.456 115.928 114.554 -0.136 0.000 2.814 178 T HA 0.142 4.327 4.350 -0.275 0.000 0.254 178 T C 2.117 176.680 174.700 -0.228 0.000 1.037 178 T CA 1.049 63.048 62.100 -0.169 0.000 1.143 178 T CB -0.140 68.644 68.868 -0.141 0.000 0.866 178 T HN 0.076 nan 8.240 nan 0.000 0.431 179 L N 0.572 121.622 121.223 -0.289 0.000 2.270 179 L HA 0.148 4.323 4.340 -0.275 0.000 0.210 179 L C 2.126 178.990 176.870 -0.011 0.000 1.104 179 L CA 0.869 55.596 54.840 -0.188 0.000 0.804 179 L CB -0.369 41.447 42.059 -0.407 0.000 0.937 179 L HN 0.195 nan 8.230 nan 0.000 0.450 180 Q N 0.991 120.775 119.800 -0.026 0.000 2.247 180 Q HA 0.069 4.244 4.340 -0.275 0.000 0.205 180 Q C 0.194 176.272 176.000 0.131 0.000 0.896 180 Q CA -0.170 55.693 55.803 0.099 0.000 0.950 180 Q CB 0.231 29.027 28.738 0.096 0.000 1.054 180 Q HN 0.461 nan 8.270 nan 0.000 0.482 181 R N 0.056 120.627 120.500 0.119 0.000 2.573 181 R HA 0.496 4.671 4.340 -0.275 0.000 0.272 181 R C -0.379 176.072 176.300 0.252 0.000 1.009 181 R CA -0.389 55.790 56.100 0.131 0.000 1.059 181 R CB 0.941 31.275 30.300 0.056 0.000 1.112 181 R HN -0.148 nan 8.270 nan 0.000 0.517 182 T N -1.117 113.579 114.554 0.236 0.000 2.876 182 T HA 0.336 4.521 4.350 -0.275 0.000 0.289 182 T C -1.002 173.875 174.700 0.294 0.000 1.014 182 T CA -1.039 61.253 62.100 0.320 0.000 0.986 182 T CB 1.710 70.729 68.868 0.252 0.000 1.021 182 T HN 0.542 nan 8.240 nan 0.000 0.458 183 D N 2.301 122.928 120.400 0.378 0.000 2.460 183 D HA 0.511 4.986 4.640 -0.275 0.000 0.232 183 D C 0.382 176.833 176.300 0.252 0.000 1.079 183 D CA -0.223 53.943 54.000 0.276 0.000 0.864 183 D CB 1.360 42.315 40.800 0.259 0.000 1.048 183 D HN 0.950 nan 8.370 nan 0.000 0.523 184 A N 4.098 127.031 122.820 0.188 0.000 2.561 184 A HA 0.284 4.438 4.320 -0.275 0.000 0.234 184 A C -1.995 175.615 177.584 0.044 0.000 1.055 184 A CA -0.668 51.435 52.037 0.111 0.000 0.756 184 A CB -0.258 18.807 19.000 0.109 0.000 0.986 184 A HN 0.298 nan 8.150 nan 0.000 0.505 185 P HA 0.162 nan 4.420 nan 0.000 0.268 185 P C -0.838 176.519 177.300 0.095 0.000 1.204 185 P CA 0.045 63.172 63.100 0.044 0.000 0.768 185 P CB 0.450 32.064 31.700 -0.142 0.000 0.842 186 K N 1.732 122.227 120.400 0.158 0.000 2.262 186 K HA 0.325 4.480 4.320 -0.275 0.000 0.282 186 K C 0.496 177.209 176.600 0.189 0.000 1.066 186 K CA -0.268 56.103 56.287 0.141 0.000 0.901 186 K CB 0.408 32.986 32.500 0.129 0.000 1.089 186 K HN 0.488 nan 8.250 nan 0.000 0.476 187 T N 0.595 115.244 114.554 0.158 0.000 2.925 187 T HA 0.476 4.661 4.350 -0.275 0.000 0.285 187 T C -0.388 174.464 174.700 0.253 0.000 1.021 187 T CA -0.845 61.363 62.100 0.180 0.000 1.042 187 T CB 1.293 70.210 68.868 0.082 0.000 1.037 187 T HN 0.762 nan 8.240 nan 0.000 0.481 188 H N 0.504 119.683 119.070 0.182 0.000 2.948 188 H HA 0.585 4.976 4.556 -0.276 0.000 0.315 188 H C -2.028 173.481 175.328 0.302 0.000 1.360 188 H CA -1.333 54.820 56.048 0.175 0.000 1.125 188 H CB 1.373 31.195 29.762 0.100 0.000 1.844 188 H HN 0.665 nan 8.280 nan 0.000 0.529 189 M N 1.499 121.286 119.600 0.311 0.000 2.572 189 M HA 0.400 4.715 4.480 -0.275 0.000 0.299 189 M C -0.668 175.930 176.300 0.497 0.000 1.205 189 M CA -0.698 54.822 55.300 0.366 0.000 0.876 189 M CB 2.738 35.641 32.600 0.504 0.000 1.728 189 M HN 0.847 nan 8.290 nan 0.000 0.458 190 T N -2.489 112.254 114.554 0.314 0.000 2.924 190 T HA 0.533 4.717 4.350 -0.275 0.000 0.291 190 T C -1.117 173.413 174.700 -0.284 0.000 1.045 190 T CA -0.733 61.448 62.100 0.135 0.000 1.015 190 T CB 1.832 70.731 68.868 0.051 0.000 1.103 190 T HN 0.722 nan 8.240 nan 0.000 0.496 191 H N 0.975 119.696 119.070 -0.581 0.000 2.823 191 H HA 0.354 4.745 4.556 -0.275 0.000 0.332 191 H C -1.399 173.643 175.328 -0.477 0.000 0.980 191 H CA -0.431 55.149 56.048 -0.781 0.000 1.286 191 H CB 0.937 29.967 29.762 -1.221 0.000 1.541 191 H HN 0.899 nan 8.280 nan 0.000 0.521 192 H N 2.775 121.606 119.070 -0.398 0.000 2.800 192 H HA 0.422 4.812 4.556 -0.276 0.000 0.322 192 H C -0.209 174.962 175.328 -0.260 0.000 0.979 192 H CA -0.795 55.128 56.048 -0.209 0.000 1.277 192 H CB 1.531 31.199 29.762 -0.157 0.000 1.484 192 H HN 0.698 nan 8.280 nan 0.000 0.512 193 A N 2.834 125.643 122.820 -0.019 0.000 2.522 193 A HA 0.153 4.308 4.320 -0.275 0.000 0.256 193 A C 1.478 179.027 177.584 -0.059 0.000 1.086 193 A CA 0.049 52.052 52.037 -0.057 0.000 0.763 193 A CB -0.172 18.838 19.000 0.017 0.000 1.024 193 A HN 0.732 nan 8.150 nan 0.000 0.502 194 V N 1.386 121.240 119.914 -0.101 0.000 2.492 194 V HA 0.192 4.147 4.120 -0.275 0.000 0.241 194 V C 1.014 177.080 176.094 -0.046 0.000 1.041 194 V CA 1.663 63.916 62.300 -0.079 0.000 1.057 194 V CB -1.031 30.725 31.823 -0.110 0.000 0.711 194 V HN 1.227 nan 8.190 nan 0.000 0.468 195 S N -0.406 115.267 115.700 -0.044 0.000 2.998 195 S HA 0.457 4.762 4.470 -0.275 0.000 0.323 195 S C -0.009 174.616 174.600 0.042 0.000 1.141 195 S CA 0.209 58.423 58.200 0.023 0.000 0.873 195 S CB 1.343 64.595 63.200 0.086 0.000 1.315 195 S HN 0.195 nan 8.310 nan 0.000 0.637 196 D N 0.199 120.671 120.400 0.120 0.000 2.350 196 D HA 0.180 4.654 4.640 -0.275 0.000 0.213 196 D C 0.810 177.200 176.300 0.150 0.000 1.031 196 D CA 0.661 54.723 54.000 0.103 0.000 0.861 196 D CB 0.016 40.863 40.800 0.079 0.000 0.926 196 D HN 0.676 nan 8.370 nan 0.000 0.520 197 H N -0.692 118.366 119.070 -0.020 0.000 2.767 197 H HA 0.313 4.704 4.556 -0.275 0.000 0.260 197 H C -0.484 174.823 175.328 -0.035 0.000 1.172 197 H CA -0.303 55.734 56.048 -0.019 0.000 1.048 197 H CB -0.109 29.644 29.762 -0.014 0.000 1.697 197 H HN 0.198 nan 8.280 nan 0.000 0.606 198 E N 0.049 120.060 120.200 -0.314 0.000 2.396 198 E HA 0.694 4.878 4.350 -0.275 0.000 0.280 198 E C -1.874 174.562 176.600 -0.274 0.000 1.065 198 E CA -1.219 54.978 56.400 -0.339 0.000 0.831 198 E CB 1.502 30.921 29.700 -0.468 0.000 1.272 198 E HN 0.206 nan 8.360 nan 0.000 0.443 199 A N 0.877 123.497 122.820 -0.333 0.000 2.587 199 A HA 0.673 4.828 4.320 -0.275 0.000 0.293 199 A C -0.956 176.310 177.584 -0.529 0.000 1.087 199 A CA -0.709 51.065 52.037 -0.438 0.000 0.692 199 A CB 2.174 20.827 19.000 -0.579 0.000 1.291 199 A HN 0.435 nan 8.150 nan 0.000 0.407 200 T N 1.731 115.971 114.554 -0.523 0.000 2.743 200 T HA 0.506 4.691 4.350 -0.275 0.000 0.293 200 T C -0.712 173.602 174.700 -0.644 0.000 0.945 200 T CA 0.160 61.967 62.100 -0.490 0.000 1.030 200 T CB -0.060 68.629 68.868 -0.298 0.000 0.912 200 T HN 0.333 nan 8.240 nan 0.000 0.483 201 L N 4.047 124.887 121.223 -0.637 0.000 2.287 201 L HA 0.523 4.698 4.340 -0.275 0.000 0.287 201 L C 0.349 177.049 176.870 -0.285 0.000 1.022 201 L CA -0.212 54.299 54.840 -0.548 0.000 0.814 201 L CB 1.265 42.925 42.059 -0.665 0.000 1.217 201 L HN 0.445 nan 8.230 nan 0.000 0.420 202 R N 2.361 122.783 120.500 -0.129 0.000 2.387 202 R HA 0.527 4.702 4.340 -0.275 0.000 0.314 202 R C -1.220 175.183 176.300 0.171 0.000 0.958 202 R CA -0.426 55.653 56.100 -0.035 0.000 0.846 202 R CB 1.305 31.395 30.300 -0.350 0.000 1.147 202 R HN 0.705 nan 8.270 nan 0.000 0.447 203 c N 6.338 125.073 118.600 0.224 0.000 2.273 203 c HA 0.541 4.946 4.570 -0.275 0.000 0.328 203 c C -1.016 173.027 174.090 -0.077 0.000 1.275 203 c CA -0.639 55.706 56.329 0.027 0.000 1.704 203 c CB -0.472 41.843 42.510 -0.324 0.000 2.326 203 c HN 0.867 nan 8.230 nan 0.000 0.517 204 W N 4.032 125.259 121.300 -0.122 0.000 2.551 204 W HA 0.633 5.125 4.660 -0.279 0.000 0.330 204 W C -0.090 176.443 176.519 0.024 0.000 1.063 204 W CA -0.402 56.911 57.345 -0.055 0.000 1.222 204 W CB 1.530 30.801 29.460 -0.315 0.000 1.349 204 W HN 0.892 nan 8.180 nan 0.000 0.536 205 A N 4.220 127.292 122.820 0.420 0.000 2.332 205 A HA 0.857 5.012 4.320 -0.275 0.000 0.300 205 A C -1.421 176.521 177.584 0.596 0.000 1.153 205 A CA -0.544 51.712 52.037 0.365 0.000 0.764 205 A CB 0.508 19.578 19.000 0.118 0.000 1.174 205 A HN 0.674 nan 8.150 nan 0.000 0.467 206 L N 1.077 122.590 121.223 0.484 0.000 2.333 206 L HA 0.674 4.849 4.340 -0.275 0.000 0.263 206 L C 1.021 178.053 176.870 0.271 0.000 1.014 206 L CA -0.841 54.221 54.840 0.370 0.000 0.820 206 L CB 1.946 44.165 42.059 0.268 0.000 1.352 206 L HN 0.860 nan 8.230 nan 0.000 0.421 207 S N 1.044 116.793 115.700 0.082 0.000 3.682 207 S HA -0.205 4.099 4.470 -0.275 0.000 0.354 207 S C -0.376 174.295 174.600 0.118 0.000 1.034 207 S CA 0.688 58.915 58.200 0.046 0.000 1.084 207 S CB -1.193 62.052 63.200 0.074 0.000 0.903 207 S HN 0.494 nan 8.310 nan 0.000 0.470 208 F N -0.314 119.713 119.950 0.129 0.000 2.483 208 F HA 0.845 5.206 4.527 -0.276 0.000 0.329 208 F C -0.645 175.353 175.800 0.331 0.000 1.064 208 F CA -1.565 56.485 58.000 0.084 0.000 0.986 208 F CB 0.723 39.581 39.000 -0.237 0.000 1.218 208 F HN 0.131 nan 8.300 nan 0.000 0.484 209 Y N 2.848 123.434 120.300 0.476 0.000 2.442 209 Y HA 0.529 4.910 4.550 -0.282 0.000 0.330 209 Y C -2.997 173.194 175.900 0.485 0.000 1.100 209 Y CA -2.300 56.081 58.100 0.468 0.000 1.034 209 Y CB 2.402 41.054 38.460 0.320 0.000 1.285 209 Y HN 0.525 nan 8.280 nan 0.000 0.440 210 P HA 0.283 nan 4.420 nan 0.000 0.293 210 P C -0.087 177.138 177.300 -0.125 0.000 1.304 210 P CA 0.231 62.901 63.100 -0.716 0.000 0.767 210 P CB 1.016 32.333 31.700 -0.639 0.000 1.247 211 A N -0.901 121.611 122.820 -0.515 0.000 1.972 211 A HA -0.147 4.007 4.320 -0.275 0.000 0.219 211 A C 1.150 178.690 177.584 -0.073 0.000 1.169 211 A CA 0.999 52.725 52.037 -0.519 0.000 0.635 211 A CB -1.261 17.054 19.000 -1.141 0.000 0.810 211 A HN 0.667 nan 8.150 nan 0.000 0.446 212 E N -0.350 119.765 120.200 -0.141 0.000 2.465 212 E HA 0.359 4.544 4.350 -0.275 0.000 0.260 212 E C -0.656 175.901 176.600 -0.072 0.000 0.980 212 E CA 0.222 56.553 56.400 -0.115 0.000 0.927 212 E CB 0.155 29.758 29.700 -0.162 0.000 0.934 212 E HN 0.453 nan 8.360 nan 0.000 0.459 213 I N 2.624 123.145 120.570 -0.081 0.000 2.882 213 I HA 0.206 4.210 4.170 -0.275 0.000 0.298 213 I C -1.505 174.548 176.117 -0.107 0.000 1.462 213 I CA -0.394 60.840 61.300 -0.111 0.000 1.000 213 I CB 2.457 40.270 38.000 -0.311 0.000 1.340 213 I HN 0.432 nan 8.210 nan 0.000 0.462 214 T N 6.699 121.193 114.554 -0.099 0.000 2.840 214 T HA 0.564 4.749 4.350 -0.275 0.000 0.287 214 T C -1.131 173.522 174.700 -0.078 0.000 0.991 214 T CA -0.292 61.763 62.100 -0.075 0.000 0.964 214 T CB 1.324 70.158 68.868 -0.057 0.000 0.954 214 T HN 0.322 nan 8.240 nan 0.000 0.438 215 L N 3.686 124.864 121.223 -0.075 0.000 2.415 215 L HA 0.690 4.865 4.340 -0.275 0.000 0.268 215 L C -0.591 176.239 176.870 -0.067 0.000 0.984 215 L CA 0.187 54.973 54.840 -0.090 0.000 0.853 215 L CB 1.520 43.520 42.059 -0.099 0.000 1.215 215 L HN 0.637 nan 8.230 nan 0.000 0.419 216 T N 2.758 117.274 114.554 -0.063 0.000 2.906 216 T HA 0.540 4.725 4.350 -0.275 0.000 0.295 216 T C -1.554 173.163 174.700 0.029 0.000 1.075 216 T CA -0.245 61.862 62.100 0.012 0.000 1.005 216 T CB 1.129 70.009 68.868 0.020 0.000 1.136 216 T HN 0.440 nan 8.240 nan 0.000 0.498 217 W N 1.462 122.839 121.300 0.129 0.000 2.627 217 W HA 0.648 5.142 4.660 -0.276 0.000 0.339 217 W C 0.084 176.705 176.519 0.170 0.000 1.058 217 W CA -0.500 56.958 57.345 0.189 0.000 1.223 217 W CB 1.388 30.954 29.460 0.178 0.000 1.389 217 W HN 0.423 nan 8.180 nan 0.000 0.541 218 Q N 1.810 121.928 119.800 0.529 0.000 2.423 218 Q HA 0.518 4.692 4.340 -0.275 0.000 0.278 218 Q C -0.976 175.124 176.000 0.166 0.000 1.097 218 Q CA -1.354 54.610 55.803 0.268 0.000 0.809 218 Q CB 3.116 31.952 28.738 0.164 0.000 1.391 218 Q HN 0.374 nan 8.270 nan 0.000 0.428 219 R N 1.636 122.100 120.500 -0.060 0.000 2.388 219 R HA 0.186 4.360 4.340 -0.275 0.000 0.314 219 R C -1.145 175.044 176.300 -0.184 0.000 0.959 219 R CA -0.108 55.772 56.100 -0.366 0.000 0.851 219 R CB 0.533 30.462 30.300 -0.619 0.000 1.168 219 R HN 0.664 nan 8.270 nan 0.000 0.472 220 D N 3.431 123.757 120.400 -0.124 0.000 2.945 220 D HA -0.173 4.302 4.640 -0.275 0.000 0.225 220 D C 0.754 177.045 176.300 -0.015 0.000 1.158 220 D CA 1.947 55.917 54.000 -0.051 0.000 0.805 220 D CB -1.096 39.668 40.800 -0.061 0.000 1.098 220 D HN 1.057 nan 8.370 nan 0.000 0.426 221 G N -1.207 107.602 108.800 0.016 0.000 2.179 221 G HA2 -0.328 3.467 3.960 -0.275 0.000 0.260 221 G HA3 -0.328 3.467 3.960 -0.275 0.000 0.260 221 G C -0.042 174.846 174.900 -0.020 0.000 0.977 221 G CA 0.546 45.654 45.100 0.014 0.000 0.641 221 G HN 0.408 nan 8.290 nan 0.000 0.533 222 E N 1.282 121.468 120.200 -0.023 0.000 2.231 222 E HA 0.464 4.649 4.350 -0.275 0.000 0.277 222 E C -0.316 176.279 176.600 -0.009 0.000 0.999 222 E CA -0.787 55.599 56.400 -0.024 0.000 0.827 222 E CB 0.940 30.625 29.700 -0.026 0.000 1.101 222 E HN 0.372 nan 8.360 nan 0.000 0.393 223 D N 1.593 121.986 120.400 -0.011 0.000 2.443 223 D HA -0.020 4.455 4.640 -0.275 0.000 0.239 223 D C 0.476 176.800 176.300 0.041 0.000 1.136 223 D CA 0.512 54.519 54.000 0.011 0.000 0.879 223 D CB 0.654 41.450 40.800 -0.006 0.000 1.195 223 D HN 0.097 nan 8.370 nan 0.000 0.443 224 Q N 1.362 121.214 119.800 0.088 0.000 2.165 224 Q HA 0.055 4.229 4.340 -0.275 0.000 0.245 224 Q C 1.013 177.070 176.000 0.094 0.000 0.841 224 Q CA 0.003 55.869 55.803 0.105 0.000 1.078 224 Q CB 0.570 29.419 28.738 0.184 0.000 1.169 224 Q HN 0.586 nan 8.270 nan 0.000 0.475 225 T N 0.617 115.211 114.554 0.067 0.000 2.594 225 T HA -0.261 3.924 4.350 -0.275 0.000 0.266 225 T C 1.621 176.346 174.700 0.042 0.000 1.070 225 T CA 1.453 63.584 62.100 0.051 0.000 1.166 225 T CB -0.041 68.843 68.868 0.026 0.000 0.862 225 T HN 0.298 nan 8.240 nan 0.000 0.436 226 Q N 0.942 120.761 119.800 0.032 0.000 2.364 226 Q HA -0.040 4.135 4.340 -0.275 0.000 0.207 226 Q C 1.088 177.102 176.000 0.023 0.000 0.970 226 Q CA 0.918 56.734 55.803 0.022 0.000 0.888 226 Q CB -0.076 28.672 28.738 0.016 0.000 0.951 226 Q HN 0.677 nan 8.270 nan 0.000 0.469 227 D N 0.384 120.805 120.400 0.035 0.000 2.402 227 D HA 0.088 4.562 4.640 -0.275 0.000 0.216 227 D C -0.247 176.067 176.300 0.023 0.000 1.128 227 D CA 0.158 54.173 54.000 0.025 0.000 0.833 227 D CB 0.861 41.681 40.800 0.034 0.000 0.971 227 D HN -0.015 nan 8.370 nan 0.000 0.503 228 T N 0.788 115.373 114.554 0.051 0.000 2.824 228 T HA 0.215 4.400 4.350 -0.275 0.000 0.280 228 T C -0.123 174.617 174.700 0.066 0.000 0.995 228 T CA -0.547 61.602 62.100 0.081 0.000 1.009 228 T CB 2.684 71.653 68.868 0.169 0.000 0.955 228 T HN -0.050 nan 8.240 nan 0.000 0.452 229 E N 2.565 122.818 120.200 0.088 0.000 2.167 229 E HA 0.462 4.647 4.350 -0.275 0.000 0.284 229 E C -1.342 175.287 176.600 0.048 0.000 1.016 229 E CA -0.706 55.740 56.400 0.077 0.000 0.817 229 E CB 0.550 30.336 29.700 0.143 0.000 1.080 229 E HN 0.304 nan 8.360 nan 0.000 0.397 230 L N 6.688 127.859 121.223 -0.086 0.000 2.372 230 L HA 0.336 4.511 4.340 -0.275 0.000 0.274 230 L C -0.909 175.751 176.870 -0.350 0.000 0.988 230 L CA -0.856 53.876 54.840 -0.180 0.000 0.833 230 L CB 1.532 43.545 42.059 -0.076 0.000 1.236 230 L HN 0.451 nan 8.230 nan 0.000 0.410 231 V N 1.559 121.085 119.914 -0.648 0.000 2.953 231 V HA 0.493 4.448 4.120 -0.275 0.000 0.304 231 V C 0.307 176.205 176.094 -0.327 0.000 1.073 231 V CA -0.768 61.180 62.300 -0.587 0.000 1.064 231 V CB 1.231 32.513 31.823 -0.901 0.000 1.047 231 V HN 0.925 nan 8.190 nan 0.000 0.478 232 E N 1.498 121.565 120.200 -0.221 0.000 2.384 232 E HA 0.112 4.296 4.350 -0.275 0.000 0.266 232 E C -0.120 176.435 176.600 -0.075 0.000 1.012 232 E CA -0.406 55.922 56.400 -0.120 0.000 0.901 232 E CB 0.628 30.276 29.700 -0.087 0.000 0.967 232 E HN 0.856 nan 8.360 nan 0.000 0.435 233 T N 4.878 119.427 114.554 -0.009 0.000 2.866 233 T HA 0.054 4.239 4.350 -0.275 0.000 0.293 233 T C -0.283 174.487 174.700 0.117 0.000 1.005 233 T CA 0.200 62.358 62.100 0.096 0.000 1.162 233 T CB 0.033 68.974 68.868 0.121 0.000 0.968 233 T HN 0.439 nan 8.240 nan 0.000 0.530 234 R N 3.608 124.200 120.500 0.154 0.000 2.854 234 R HA 0.675 4.850 4.340 -0.275 0.000 0.271 234 R C -3.099 173.287 176.300 0.143 0.000 0.996 234 R CA -2.509 53.672 56.100 0.136 0.000 0.961 234 R CB 0.218 30.561 30.300 0.071 0.000 1.182 234 R HN 0.243 nan 8.270 nan 0.000 0.479 235 P HA 0.126 nan 4.420 nan 0.000 0.286 235 P C -0.391 176.800 177.300 -0.181 0.000 1.269 235 P CA -0.415 62.550 63.100 -0.226 0.000 0.787 235 P CB 1.757 33.353 31.700 -0.174 0.000 0.920 236 A N 3.161 125.828 122.820 -0.256 0.000 2.016 236 A HA 0.303 4.458 4.320 -0.275 0.000 0.217 236 A C 1.650 179.163 177.584 -0.119 0.000 1.162 236 A CA 1.520 53.475 52.037 -0.136 0.000 0.662 236 A CB -1.135 17.785 19.000 -0.134 0.000 0.812 236 A HN 0.684 nan 8.150 nan 0.000 0.450 237 G N -0.207 108.496 108.800 -0.163 0.000 2.253 237 G HA2 -0.223 3.572 3.960 -0.275 0.000 0.209 237 G HA3 -0.223 3.572 3.960 -0.275 0.000 0.209 237 G C 0.313 175.147 174.900 -0.110 0.000 0.997 237 G CA 0.689 45.721 45.100 -0.114 0.000 0.640 237 G HN 0.755 nan 8.290 nan 0.000 0.496 238 D N -0.029 120.295 120.400 -0.127 0.000 2.440 238 D HA 0.460 4.935 4.640 -0.275 0.000 0.216 238 D C 1.652 177.888 176.300 -0.106 0.000 1.150 238 D CA 0.492 54.435 54.000 -0.095 0.000 0.832 238 D CB -0.131 40.626 40.800 -0.072 0.000 0.992 238 D HN 1.579 nan 8.370 nan 0.000 0.502 239 G N -0.021 108.683 108.800 -0.160 0.000 2.195 239 G HA2 -0.238 3.557 3.960 -0.275 0.000 0.224 239 G HA3 -0.238 3.557 3.960 -0.275 0.000 0.224 239 G C 0.484 175.293 174.900 -0.152 0.000 0.990 239 G CA 0.326 45.350 45.100 -0.127 0.000 0.639 239 G HN 0.812 nan 8.290 nan 0.000 0.514 240 T N -1.490 112.914 114.554 -0.250 0.000 2.937 240 T HA 0.827 5.012 4.350 -0.275 0.000 0.283 240 T C -0.206 174.107 174.700 -0.645 0.000 1.012 240 T CA -0.815 61.159 62.100 -0.210 0.000 0.997 240 T CB 2.223 71.044 68.868 -0.078 0.000 1.136 240 T HN 0.423 nan 8.240 nan 0.000 0.551 241 F N -0.303 119.415 119.950 -0.387 0.000 2.598 241 F HA 0.666 4.992 4.527 -0.335 0.000 0.327 241 F C 0.383 175.611 175.800 -0.954 0.000 1.057 241 F CA -0.951 56.677 58.000 -0.621 0.000 0.957 241 F CB 2.331 40.943 39.000 -0.646 0.000 1.278 241 F HN 0.597 nan 8.300 nan 0.000 0.484 242 Q N 0.795 120.433 119.800 -0.271 0.000 2.456 242 Q HA 0.635 4.810 4.340 -0.275 0.000 0.284 242 Q C -1.505 174.700 176.000 0.342 0.000 1.061 242 Q CA -1.335 54.527 55.803 0.098 0.000 0.799 242 Q CB 3.874 32.752 28.738 0.235 0.000 1.445 242 Q HN 0.538 nan 8.270 nan 0.000 0.411 243 K N 1.129 121.799 120.400 0.451 0.000 2.587 243 K HA 0.484 4.639 4.320 -0.275 0.000 0.276 243 K C -1.988 174.677 176.600 0.107 0.000 0.956 243 K CA -0.589 55.821 56.287 0.204 0.000 0.857 243 K CB 1.886 34.524 32.500 0.231 0.000 1.431 243 K HN 0.752 nan 8.250 nan 0.000 0.420 244 W N 0.677 121.873 121.300 -0.175 0.000 3.062 244 W HA 0.824 5.325 4.660 -0.265 0.000 0.336 244 W C -1.927 174.460 176.519 -0.219 0.000 1.224 244 W CA -1.104 56.011 57.345 -0.384 0.000 1.159 244 W CB 1.353 30.213 29.460 -0.999 0.000 1.454 244 W HN 0.686 nan 8.180 nan 0.000 0.569 245 A N 1.241 124.253 122.820 0.321 0.000 2.398 245 A HA 0.877 5.032 4.320 -0.275 0.000 0.301 245 A C -1.438 176.530 177.584 0.641 0.000 1.041 245 A CA -0.410 51.858 52.037 0.385 0.000 0.711 245 A CB 1.300 20.436 19.000 0.226 0.000 1.240 245 A HN 1.406 nan 8.150 nan 0.000 0.420 246 A N 1.108 124.231 122.820 0.505 0.000 2.498 246 A HA 0.901 5.056 4.320 -0.275 0.000 0.298 246 A C -0.559 176.952 177.584 -0.123 0.000 1.075 246 A CA -0.134 52.016 52.037 0.188 0.000 0.714 246 A CB 1.529 20.565 19.000 0.060 0.000 1.299 246 A HN 2.254 nan 8.150 nan 0.000 0.407 247 V N -1.342 118.266 119.914 -0.509 0.000 3.078 247 V HA 0.834 4.789 4.120 -0.275 0.000 0.311 247 V C -0.771 174.988 176.094 -0.557 0.000 1.138 247 V CA -0.876 61.096 62.300 -0.548 0.000 1.007 247 V CB 1.458 32.794 31.823 -0.811 0.000 1.045 247 V HN 0.763 nan 8.190 nan 0.000 0.432 248 V N 2.776 122.442 119.914 -0.414 0.000 2.350 248 V HA 0.471 4.426 4.120 -0.275 0.000 0.276 248 V C -0.049 175.791 176.094 -0.422 0.000 1.028 248 V CA -0.395 61.676 62.300 -0.382 0.000 0.860 248 V CB 1.347 33.019 31.823 -0.251 0.000 0.990 248 V HN 0.730 nan 8.190 nan 0.000 0.453 249 V N 8.466 128.074 119.914 -0.509 0.000 2.370 249 V HA 0.365 4.319 4.120 -0.275 0.000 0.283 249 V C -2.166 173.774 176.094 -0.257 0.000 1.023 249 V CA -1.990 60.018 62.300 -0.487 0.000 0.857 249 V CB 1.830 33.271 31.823 -0.638 0.000 0.985 249 V HN 0.719 nan 8.190 nan 0.000 0.443 250 P HA 0.111 nan 4.420 nan 0.000 0.269 250 P C -0.098 177.181 177.300 -0.034 0.000 1.209 250 P CA -0.155 62.899 63.100 -0.076 0.000 0.776 250 P CB 0.330 32.029 31.700 -0.001 0.000 0.876 251 S N 1.130 116.816 115.700 -0.022 0.000 2.546 251 S HA 0.310 4.614 4.470 -0.275 0.000 0.290 251 S C 1.349 175.976 174.600 0.044 0.000 1.290 251 S CA 0.267 58.477 58.200 0.017 0.000 1.069 251 S CB -0.815 62.410 63.200 0.042 0.000 0.846 251 S HN 1.020 nan 8.310 nan 0.000 0.495 252 G N 2.699 111.532 108.800 0.056 0.000 2.162 252 G HA2 -0.269 3.526 3.960 -0.275 0.000 0.260 252 G HA3 -0.269 3.526 3.960 -0.275 0.000 0.260 252 G C 0.342 175.295 174.900 0.089 0.000 0.976 252 G CA 0.503 45.645 45.100 0.069 0.000 0.655 252 G HN 0.776 nan 8.290 nan 0.000 0.533 253 Q N -0.695 119.167 119.800 0.103 0.000 2.179 253 Q HA 0.297 4.472 4.340 -0.275 0.000 0.213 253 Q C 1.690 177.835 176.000 0.241 0.000 0.833 253 Q CA 0.146 56.046 55.803 0.161 0.000 0.990 253 Q CB 0.324 29.173 28.738 0.186 0.000 1.132 253 Q HN 0.509 nan 8.270 nan 0.000 0.493 254 E N 1.864 122.176 120.200 0.186 0.000 2.070 254 E HA -0.287 3.898 4.350 -0.275 0.000 0.197 254 E C 1.854 178.651 176.600 0.328 0.000 1.004 254 E CA 1.838 58.375 56.400 0.229 0.000 0.805 254 E CB -0.123 29.721 29.700 0.240 0.000 0.744 254 E HN 0.484 nan 8.360 nan 0.000 0.451 255 Q N 0.552 120.507 119.800 0.258 0.000 2.364 255 Q HA -0.140 4.035 4.340 -0.275 0.000 0.209 255 Q C 1.611 177.720 176.000 0.182 0.000 0.977 255 Q CA 1.110 57.041 55.803 0.212 0.000 0.885 255 Q CB -0.132 28.692 28.738 0.143 0.000 0.941 255 Q HN 0.193 nan 8.270 nan 0.000 0.464 256 R N -0.636 119.964 120.500 0.168 0.000 2.236 256 R HA 0.033 4.208 4.340 -0.275 0.000 0.208 256 R C -0.179 176.108 176.300 -0.021 0.000 1.036 256 R CA 0.429 56.539 56.100 0.017 0.000 1.001 256 R CB 0.121 30.338 30.300 -0.139 0.000 0.896 256 R HN 0.259 nan 8.270 nan 0.000 0.464 257 Y N 0.685 121.080 120.300 0.158 0.000 2.330 257 Y HA 0.176 4.561 4.550 -0.276 0.000 0.336 257 Y C 0.463 176.602 175.900 0.399 0.000 1.036 257 Y CA -0.604 57.650 58.100 0.257 0.000 1.125 257 Y CB 1.694 40.239 38.460 0.142 0.000 1.194 257 Y HN -0.110 nan 8.280 nan 0.000 0.469 258 T N -0.428 114.455 114.554 0.549 0.000 2.841 258 T HA 0.422 4.607 4.350 -0.275 0.000 0.283 258 T C -0.818 173.961 174.700 0.132 0.000 1.000 258 T CA -0.869 61.413 62.100 0.304 0.000 0.977 258 T CB 1.088 70.044 68.868 0.146 0.000 0.979 258 T HN 0.753 nan 8.240 nan 0.000 0.446 259 c N 4.782 123.159 118.600 -0.371 0.000 2.307 259 c HA 0.503 4.908 4.570 -0.275 0.000 0.340 259 c C -0.149 173.598 174.090 -0.573 0.000 1.275 259 c CA -0.443 55.412 56.329 -0.790 0.000 1.811 259 c CB -1.056 40.740 42.510 -1.190 0.000 2.372 259 c HN 0.978 nan 8.230 nan 0.000 0.531 260 H N 4.544 123.454 119.070 -0.268 0.000 2.476 260 H HA 0.504 4.894 4.556 -0.276 0.000 0.328 260 H C -0.734 174.503 175.328 -0.153 0.000 1.073 260 H CA -0.303 55.654 56.048 -0.152 0.000 1.229 260 H CB 1.717 31.427 29.762 -0.087 0.000 1.432 260 H HN 0.523 nan 8.280 nan 0.000 0.477 261 V N 4.393 124.276 119.914 -0.052 0.000 2.444 261 V HA 0.204 4.159 4.120 -0.275 0.000 0.294 261 V C -0.318 175.758 176.094 -0.030 0.000 1.022 261 V CA -0.809 61.452 62.300 -0.066 0.000 0.850 261 V CB 1.780 33.547 31.823 -0.093 0.000 0.992 261 V HN 0.737 nan 8.190 nan 0.000 0.426 262 Q N 3.202 122.983 119.800 -0.032 0.000 2.333 262 Q HA 0.740 4.914 4.340 -0.275 0.000 0.267 262 Q C -1.088 174.909 176.000 -0.004 0.000 1.012 262 Q CA -0.618 55.174 55.803 -0.018 0.000 0.824 262 Q CB 2.535 31.255 28.738 -0.031 0.000 1.290 262 Q HN 0.869 nan 8.270 nan 0.000 0.449 263 H N -0.099 118.911 119.070 -0.099 0.000 3.112 263 H HA 0.081 4.469 4.556 -0.280 0.000 0.347 263 H C -0.077 175.218 175.328 -0.054 0.000 1.188 263 H CA -0.348 55.633 56.048 -0.111 0.000 1.240 263 H CB 1.543 31.210 29.762 -0.159 0.000 1.920 263 H HN 0.727 nan 8.280 nan 0.000 0.535 264 E N 2.379 122.234 120.200 -0.575 0.000 2.130 264 E HA -0.139 4.046 4.350 -0.275 0.000 0.196 264 E C 1.480 178.069 176.600 -0.019 0.000 0.998 264 E CA 1.423 57.661 56.400 -0.270 0.000 0.806 264 E CB -0.189 29.327 29.700 -0.306 0.000 0.738 264 E HN 0.797 nan 8.360 nan 0.000 0.459 265 G N 0.165 109.099 108.800 0.222 0.000 2.848 265 G HA2 0.052 3.847 3.960 -0.275 0.000 0.208 265 G HA3 0.052 3.847 3.960 -0.275 0.000 0.208 265 G C 0.385 175.393 174.900 0.181 0.000 1.152 265 G CA -0.100 45.161 45.100 0.268 0.000 0.789 265 G HN 0.012 nan 8.290 nan 0.000 0.531 266 L N 0.735 122.044 121.223 0.143 0.000 2.296 266 L HA 0.337 4.512 4.340 -0.275 0.000 0.286 266 L C -1.176 175.722 176.870 0.046 0.000 1.023 266 L CA -1.992 52.897 54.840 0.081 0.000 0.812 266 L CB 2.252 44.351 42.059 0.067 0.000 1.223 266 L HN -0.137 nan 8.230 nan 0.000 0.421 267 P HA -0.095 nan 4.420 nan 0.000 0.221 267 P C -0.152 177.157 177.300 0.015 0.000 1.150 267 P CA 1.058 64.172 63.100 0.023 0.000 0.800 267 P CB 0.309 32.023 31.700 0.023 0.000 0.787 268 K N -0.296 120.113 120.400 0.016 0.000 2.523 268 K HA 0.411 4.566 4.320 -0.275 0.000 0.257 268 K C -3.126 173.481 176.600 0.012 0.000 0.932 268 K CA -2.153 54.141 56.287 0.011 0.000 0.812 268 K CB 2.102 34.607 32.500 0.010 0.000 1.326 268 K HN -0.324 nan 8.250 nan 0.000 0.433 269 P HA 0.042 nan 4.420 nan 0.000 0.266 269 P C -0.768 176.533 177.300 0.002 0.000 1.195 269 P CA 0.001 63.109 63.100 0.013 0.000 0.768 269 P CB 0.384 32.101 31.700 0.028 0.000 0.838 270 L N 2.193 123.404 121.223 -0.020 0.000 2.334 270 L HA 0.405 4.580 4.340 -0.275 0.000 0.277 270 L C 0.574 177.371 176.870 -0.122 0.000 1.075 270 L CA -0.030 54.778 54.840 -0.053 0.000 0.804 270 L CB 0.872 42.896 42.059 -0.057 0.000 1.174 270 L HN 0.276 nan 8.230 nan 0.000 0.438 271 T N 4.115 118.578 114.554 -0.151 0.000 2.864 271 T HA 0.540 4.725 4.350 -0.275 0.000 0.310 271 T C -0.267 174.309 174.700 -0.206 0.000 1.040 271 T CA -0.423 61.502 62.100 -0.290 0.000 0.977 271 T CB 0.444 69.190 68.868 -0.204 0.000 0.976 271 T HN 0.255 nan 8.240 nan 0.000 0.459 272 L N 2.770 123.852 121.223 -0.235 0.000 2.334 272 L HA 0.744 4.919 4.340 -0.275 0.000 0.272 272 L C 0.305 177.153 176.870 -0.036 0.000 1.020 272 L CA -1.117 53.655 54.840 -0.114 0.000 0.812 272 L CB 1.669 43.665 42.059 -0.105 0.000 1.264 272 L HN 0.365 nan 8.230 nan 0.000 0.439 273 R N 1.855 122.394 120.500 0.065 0.000 2.510 273 R HA 0.162 4.337 4.340 -0.275 0.000 0.287 273 R C -1.407 175.029 176.300 0.227 0.000 1.084 273 R CA -0.606 55.605 56.100 0.184 0.000 0.934 273 R CB 1.720 32.095 30.300 0.125 0.000 1.201 273 R HN 0.726 nan 8.270 nan 0.000 0.431 274 W N 6.772 128.183 121.300 0.186 0.000 2.397 274 W HA 0.065 4.559 4.660 -0.277 0.000 0.327 274 W C -0.676 175.896 176.519 0.089 0.000 1.421 274 W CA 1.025 58.454 57.345 0.140 0.000 1.288 274 W CB 0.430 29.994 29.460 0.173 0.000 1.312 274 W HN 0.831 nan 8.180 nan 0.000 0.559 275 E N 0.000 119.963 120.200 -0.394 0.000 2.725 275 E HA 0.000 4.185 4.350 -0.275 0.000 0.291 275 E CA 0.000 56.277 56.400 -0.205 0.000 0.976 275 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440