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 1t1z_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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.646 174.900 -0.424 0.000 0.946 1 G CA 0.000 44.989 45.100 -0.185 0.000 0.502 2 S N 0.656 116.100 115.700 -0.426 0.000 2.593 2 S HA 0.728 5.198 4.470 0.000 0.000 0.269 2 S C -0.083 174.104 174.600 -0.688 0.000 1.334 2 S CA -0.308 57.623 58.200 -0.449 0.000 1.015 2 S CB 1.587 64.625 63.200 -0.271 0.000 0.912 2 S HN 0.491 nan 8.310 nan 0.000 0.541 3 H N -0.303 118.598 119.070 -0.281 0.000 2.977 3 H HA 0.703 5.259 4.556 0.000 0.000 0.350 3 H C -0.647 174.626 175.328 -0.092 0.000 1.238 3 H CA -0.500 55.433 56.048 -0.193 0.000 1.124 3 H CB 2.009 31.597 29.762 -0.290 0.000 1.866 3 H HN 0.922 nan 8.280 nan 0.000 0.550 4 S N 0.732 116.522 115.700 0.150 0.000 2.579 4 S HA 0.603 5.073 4.470 0.000 0.000 0.272 4 S C -0.879 173.860 174.600 0.233 0.000 1.141 4 S CA -0.962 57.344 58.200 0.176 0.000 0.843 4 S CB 2.752 66.074 63.200 0.203 0.000 1.122 4 S HN 0.595 nan 8.310 nan 0.000 0.468 5 M N 1.942 121.697 119.600 0.259 0.000 2.326 5 M HA 0.623 5.103 4.480 0.000 0.000 0.306 5 M C -1.484 174.992 176.300 0.293 0.000 1.054 5 M CA -0.323 55.152 55.300 0.292 0.000 0.922 5 M CB 1.638 34.431 32.600 0.322 0.000 1.632 5 M HN 0.875 nan 8.290 nan 0.000 0.436 6 R N 3.395 124.031 120.500 0.227 0.000 2.651 6 R HA 0.475 4.815 4.340 0.000 0.000 0.278 6 R C -2.100 174.083 176.300 -0.195 0.000 1.010 6 R CA -0.728 55.426 56.100 0.090 0.000 0.896 6 R CB 2.354 32.685 30.300 0.051 0.000 1.211 6 R HN 0.685 nan 8.270 nan 0.000 0.456 7 Y N 1.425 121.553 120.300 -0.287 0.000 2.376 7 Y HA 0.460 5.010 4.550 0.000 0.000 0.340 7 Y C -0.595 174.816 175.900 -0.815 0.000 0.965 7 Y CA -0.653 57.152 58.100 -0.492 0.000 1.078 7 Y CB 1.572 39.652 38.460 -0.634 0.000 1.193 7 Y HN 0.380 nan 8.280 nan 0.000 0.452 8 F N 3.611 123.291 119.950 -0.450 0.000 2.482 8 F HA 0.603 5.130 4.527 0.000 0.000 0.331 8 F C -1.044 174.383 175.800 -0.621 0.000 1.115 8 F CA -1.187 56.623 58.000 -0.317 0.000 0.955 8 F CB 1.058 39.986 39.000 -0.120 0.000 1.136 8 F HN 0.211 nan 8.300 nan 0.000 0.452 9 F N 0.539 120.608 119.950 0.197 0.000 2.529 9 F HA 0.648 5.176 4.527 0.000 0.000 0.320 9 F C -0.192 175.725 175.800 0.194 0.000 1.118 9 F CA -0.837 57.237 58.000 0.124 0.000 0.915 9 F CB 2.434 41.581 39.000 0.245 0.000 1.161 9 F HN 0.222 nan 8.300 nan 0.000 0.445 10 T N 1.520 116.212 114.554 0.230 0.000 2.879 10 T HA 0.543 4.893 4.350 0.000 0.000 0.290 10 T C -0.860 174.015 174.700 0.290 0.000 0.993 10 T CA -0.818 61.408 62.100 0.210 0.000 0.975 10 T CB 1.622 70.541 68.868 0.085 0.000 0.981 10 T HN 0.465 nan 8.240 nan 0.000 0.439 11 S N 2.000 117.917 115.700 0.361 0.000 2.532 11 S HA 0.685 5.155 4.470 0.000 0.000 0.299 11 S C -0.617 174.116 174.600 0.222 0.000 1.105 11 S CA -0.676 57.768 58.200 0.407 0.000 1.018 11 S CB 1.412 64.941 63.200 0.549 0.000 1.021 11 S HN 0.519 nan 8.310 nan 0.000 0.483 12 V N 3.370 123.396 119.914 0.186 0.000 2.444 12 V HA 0.465 4.585 4.120 0.000 0.000 0.294 12 V C 0.264 176.428 176.094 0.117 0.000 1.022 12 V CA -0.918 61.451 62.300 0.116 0.000 0.850 12 V CB 1.695 33.560 31.823 0.071 0.000 0.992 12 V HN 0.979 nan 8.190 nan 0.000 0.426 13 S N 5.335 121.103 115.700 0.113 0.000 2.585 13 S HA 0.505 4.975 4.470 0.000 0.000 0.273 13 S C 0.001 174.640 174.600 0.066 0.000 1.339 13 S CA -0.659 57.604 58.200 0.105 0.000 1.028 13 S CB 0.767 64.046 63.200 0.131 0.000 0.906 13 S HN 0.691 nan 8.310 nan 0.000 0.528 14 R N 1.814 122.350 120.500 0.061 0.000 2.547 14 R HA 0.249 4.589 4.340 0.000 0.000 0.280 14 R C -2.070 174.253 176.300 0.039 0.000 1.630 14 R CA -1.642 54.482 56.100 0.040 0.000 1.470 14 R CB 1.300 31.625 30.300 0.041 0.000 1.178 14 R HN 0.608 nan 8.270 nan 0.000 0.591 15 P HA -0.190 nan 4.420 nan 0.000 0.218 15 P C 1.286 178.602 177.300 0.027 0.000 1.146 15 P CA 1.405 64.528 63.100 0.037 0.000 0.813 15 P CB 0.358 32.082 31.700 0.039 0.000 0.778 16 G N -0.266 108.546 108.800 0.020 0.000 2.422 16 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 16 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 16 G C 0.975 175.886 174.900 0.018 0.000 1.146 16 G CA 0.277 45.387 45.100 0.016 0.000 0.769 16 G HN 0.411 nan 8.290 nan 0.000 0.547 17 R N -2.166 118.347 120.500 0.022 0.000 2.736 17 R HA 0.469 4.809 4.340 0.000 0.000 0.250 17 R C -0.080 176.237 176.300 0.028 0.000 1.098 17 R CA 0.185 56.299 56.100 0.022 0.000 0.978 17 R CB 0.235 30.545 30.300 0.018 0.000 1.263 17 R HN 1.108 nan 8.270 nan 0.000 0.460 18 G N 2.249 111.066 108.800 0.030 0.000 2.725 18 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 18 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 18 G C -0.887 174.041 174.900 0.046 0.000 1.357 18 G CA -0.150 44.971 45.100 0.036 0.000 0.866 18 G HN 0.675 nan 8.290 nan 0.000 0.548 19 E N 0.592 120.825 120.200 0.055 0.000 2.312 19 E HA 0.491 4.841 4.350 0.000 0.000 0.259 19 E C -2.264 174.390 176.600 0.091 0.000 1.122 19 E CA -1.471 54.970 56.400 0.068 0.000 0.922 19 E CB 0.424 30.166 29.700 0.069 0.000 1.109 19 E HN 0.364 nan 8.360 nan 0.000 0.442 20 P HA 0.024 nan 4.420 nan 0.000 0.269 20 P C -0.694 176.716 177.300 0.184 0.000 1.215 20 P CA -0.179 63.010 63.100 0.148 0.000 0.780 20 P CB 0.464 32.273 31.700 0.182 0.000 0.898 21 R N 2.363 122.968 120.500 0.174 0.000 2.340 21 R HA 0.422 4.762 4.340 0.000 0.000 0.300 21 R C -1.499 174.979 176.300 0.297 0.000 1.069 21 R CA -0.019 56.190 56.100 0.181 0.000 0.984 21 R CB -0.665 29.700 30.300 0.108 0.000 1.003 21 R HN 0.375 nan 8.270 nan 0.000 0.459 22 F N 5.866 125.914 119.950 0.163 0.000 2.518 22 F HA 0.593 5.120 4.527 0.000 0.000 0.323 22 F C -1.298 174.645 175.800 0.238 0.000 1.129 22 F CA -1.071 57.068 58.000 0.232 0.000 0.920 22 F CB 1.112 40.277 39.000 0.275 0.000 1.160 22 F HN 0.444 nan 8.300 nan 0.000 0.440 23 I N 5.605 125.885 120.570 -0.482 0.000 2.499 23 I HA 0.681 4.851 4.170 0.000 0.000 0.288 23 I C -0.946 174.843 176.117 -0.546 0.000 1.048 23 I CA -0.848 60.233 61.300 -0.366 0.000 1.062 23 I CB 1.932 39.841 38.000 -0.152 0.000 1.238 23 I HN 0.772 nan 8.210 nan 0.000 0.426 24 A N 6.185 128.764 122.820 -0.402 0.000 2.386 24 A HA 0.925 5.245 4.320 0.000 0.000 0.311 24 A C -0.872 176.586 177.584 -0.209 0.000 1.068 24 A CA -0.594 51.221 52.037 -0.370 0.000 0.743 24 A CB 1.820 20.702 19.000 -0.196 0.000 1.258 24 A HN 0.593 nan 8.150 nan 0.000 0.429 25 V N -0.626 119.162 119.914 -0.210 0.000 2.925 25 V HA 0.985 5.105 4.120 0.000 0.000 0.311 25 V C 0.056 176.098 176.094 -0.087 0.000 1.104 25 V CA -0.133 62.086 62.300 -0.135 0.000 0.954 25 V CB 1.465 33.254 31.823 -0.057 0.000 1.022 25 V HN 1.516 nan 8.190 nan 0.000 0.427 26 G N 1.641 110.237 108.800 -0.340 0.000 2.452 26 G HA2 0.735 4.695 3.960 0.000 0.000 0.324 26 G HA3 0.735 4.695 3.960 0.000 0.000 0.324 26 G C -2.033 172.655 174.900 -0.355 0.000 1.214 26 G CA -0.695 44.045 45.100 -0.601 0.000 0.947 26 G HN 0.695 nan 8.290 nan 0.000 0.478 27 Y N -0.074 120.320 120.300 0.156 0.000 2.524 27 Y HA 0.542 5.092 4.550 0.000 0.000 0.347 27 Y C -0.301 175.911 175.900 0.519 0.000 1.005 27 Y CA -0.760 57.613 58.100 0.456 0.000 1.025 27 Y CB 2.974 41.644 38.460 0.350 0.000 1.275 27 Y HN 0.394 nan 8.280 nan 0.000 0.460 28 V N 4.076 124.367 119.914 0.628 0.000 2.407 28 V HA 0.310 4.430 4.120 0.000 0.000 0.291 28 V C -0.332 176.019 176.094 0.429 0.000 1.018 28 V CA -0.737 61.789 62.300 0.377 0.000 0.842 28 V CB 0.950 32.863 31.823 0.151 0.000 0.996 28 V HN 0.990 nan 8.190 nan 0.000 0.426 29 D N 3.358 123.969 120.400 0.352 0.000 3.608 29 D HA -0.228 4.412 4.640 0.000 0.000 0.152 29 D C 0.475 176.975 176.300 0.334 0.000 0.971 29 D CA 1.764 55.937 54.000 0.288 0.000 1.072 29 D CB -0.278 40.718 40.800 0.327 0.000 0.507 29 D HN 0.694 nan 8.370 nan 0.000 0.520 30 D N 0.684 121.295 120.400 0.352 0.000 2.491 30 D HA 0.162 4.802 4.640 0.000 0.000 0.228 30 D C -0.335 176.433 176.300 0.779 0.000 1.183 30 D CA 0.409 54.660 54.000 0.419 0.000 0.827 30 D CB 0.148 41.008 40.800 0.099 0.000 0.989 30 D HN 0.043 nan 8.370 nan 0.000 0.494 31 T N 0.867 115.877 114.554 0.760 0.000 2.791 31 T HA 0.174 4.524 4.350 0.000 0.000 0.288 31 T C 0.044 174.967 174.700 0.372 0.000 0.999 31 T CA -0.557 61.897 62.100 0.589 0.000 0.952 31 T CB 2.378 71.579 68.868 0.554 0.000 0.938 31 T HN -0.028 nan 8.240 nan 0.000 0.444 32 Q N 2.391 122.133 119.800 -0.097 0.000 2.352 32 Q HA 0.293 4.633 4.340 0.000 0.000 0.260 32 Q C -0.143 175.768 176.000 -0.149 0.000 0.976 32 Q CA -0.071 55.341 55.803 -0.653 0.000 0.881 32 Q CB 0.350 28.610 28.738 -0.797 0.000 1.235 32 Q HN 0.822 nan 8.270 nan 0.000 0.419 33 F N 1.968 121.714 119.950 -0.340 0.000 2.819 33 F HA 0.305 4.832 4.527 0.000 0.000 0.325 33 F C -0.469 175.180 175.800 -0.252 0.000 1.041 33 F CA -0.352 57.401 58.000 -0.412 0.000 1.184 33 F CB 0.234 38.859 39.000 -0.625 0.000 1.019 33 F HN 0.203 nan 8.300 nan 0.000 0.590 34 V N 0.434 119.898 119.914 -0.751 0.000 3.181 34 V HA 0.907 5.027 4.120 0.000 0.000 0.308 34 V C -0.921 175.005 176.094 -0.280 0.000 1.214 34 V CA -1.164 60.911 62.300 -0.375 0.000 1.053 34 V CB 1.961 33.594 31.823 -0.315 0.000 1.069 34 V HN 0.618 nan 8.190 nan 0.000 0.441 35 R N 0.984 121.427 120.500 -0.094 0.000 2.690 35 R HA 0.805 5.145 4.340 0.000 0.000 0.269 35 R C -2.276 174.072 176.300 0.080 0.000 1.037 35 R CA -0.673 55.390 56.100 -0.062 0.000 0.877 35 R CB 1.747 31.977 30.300 -0.116 0.000 1.255 35 R HN 0.995 nan 8.270 nan 0.000 0.467 36 F N 1.511 121.419 119.950 -0.069 0.000 2.588 36 F HA 0.452 4.979 4.527 0.000 0.000 0.318 36 F C -1.756 174.028 175.800 -0.027 0.000 1.155 36 F CA -0.565 57.436 58.000 0.002 0.000 0.967 36 F CB 2.317 41.376 39.000 0.098 0.000 1.236 36 F HN 0.706 nan 8.300 nan 0.000 0.455 37 D N 3.014 123.032 120.400 -0.636 0.000 2.549 37 D HA 0.194 4.834 4.640 0.000 0.000 0.251 37 D C 0.676 176.675 176.300 -0.502 0.000 1.153 37 D CA -0.001 53.782 54.000 -0.363 0.000 0.861 37 D CB 2.145 42.806 40.800 -0.232 0.000 1.207 37 D HN 0.551 nan 8.370 nan 0.000 0.543 38 S N 2.583 118.224 115.700 -0.098 0.000 2.440 38 S HA -0.200 4.270 4.470 0.000 0.000 0.238 38 S C 1.134 175.716 174.600 -0.031 0.000 1.010 38 S CA 0.971 59.208 58.200 0.061 0.000 0.972 38 S CB 0.050 63.444 63.200 0.322 0.000 0.774 38 S HN 0.402 nan 8.310 nan 0.000 0.501 39 D N 1.947 122.313 120.400 -0.057 0.000 2.323 39 D HA 0.398 5.038 4.640 0.000 0.000 0.209 39 D C 0.868 177.116 176.300 -0.087 0.000 0.973 39 D CA 0.711 54.682 54.000 -0.048 0.000 0.874 39 D CB -0.072 40.708 40.800 -0.034 0.000 0.930 39 D HN 0.629 nan 8.370 nan 0.000 0.521 40 A N -0.030 122.696 122.820 -0.157 0.000 2.332 40 A HA 0.564 4.884 4.320 0.000 0.000 0.258 40 A C 1.433 178.941 177.584 -0.127 0.000 1.087 40 A CA 0.286 52.230 52.037 -0.156 0.000 0.802 40 A CB 0.704 19.575 19.000 -0.216 0.000 1.042 40 A HN 0.136 nan 8.150 nan 0.000 0.489 41 A N 0.674 123.437 122.820 -0.094 0.000 1.968 41 A HA 0.001 4.321 4.320 0.000 0.000 0.217 41 A C 2.385 179.935 177.584 -0.056 0.000 1.169 41 A CA 2.035 54.035 52.037 -0.062 0.000 0.638 41 A CB -1.050 17.920 19.000 -0.050 0.000 0.812 41 A HN 1.637 nan 8.150 nan 0.000 0.446 42 S N -1.586 114.069 115.700 -0.076 0.000 2.382 42 S HA -0.205 4.265 4.470 0.000 0.000 0.228 42 S C 0.957 175.552 174.600 -0.008 0.000 1.027 42 S CA 1.302 59.473 58.200 -0.048 0.000 0.991 42 S CB -0.346 62.814 63.200 -0.066 0.000 0.823 42 S HN 0.538 nan 8.310 nan 0.000 0.469 43 Q N 0.356 120.125 119.800 -0.052 0.000 2.481 43 Q HA -0.128 4.212 4.340 0.000 0.000 0.272 43 Q C -0.662 175.526 176.000 0.314 0.000 1.157 43 Q CA 0.988 56.840 55.803 0.082 0.000 0.935 43 Q CB -1.315 27.500 28.738 0.128 0.000 1.338 43 Q HN 0.706 nan 8.270 nan 0.000 0.494 44 R N -0.481 120.152 120.500 0.221 0.000 2.837 44 R HA 0.538 4.878 4.340 0.000 0.000 0.271 44 R C 0.140 176.692 176.300 0.420 0.000 0.993 44 R CA -1.321 54.977 56.100 0.329 0.000 0.931 44 R CB 0.865 31.259 30.300 0.157 0.000 1.206 44 R HN 0.133 nan 8.270 nan 0.000 0.474 45 M N 1.744 121.629 119.600 0.475 0.000 2.239 45 M HA 0.086 4.566 4.480 0.000 0.000 0.348 45 M C -0.538 175.957 176.300 0.326 0.000 1.239 45 M CA 1.121 56.690 55.300 0.448 0.000 1.114 45 M CB 0.331 33.146 32.600 0.359 0.000 1.641 45 M HN 0.386 nan 8.290 nan 0.000 0.453 46 E N 6.279 126.584 120.200 0.175 0.000 2.256 46 E HA 0.532 4.882 4.350 0.000 0.000 0.267 46 E C -2.585 173.988 176.600 -0.045 0.000 0.892 46 E CA -2.143 54.218 56.400 -0.065 0.000 0.775 46 E CB 1.396 31.025 29.700 -0.118 0.000 1.207 46 E HN 0.496 nan 8.360 nan 0.000 0.420 47 P HA 0.131 nan 4.420 nan 0.000 0.275 47 P C -0.316 176.900 177.300 -0.141 0.000 1.228 47 P CA -0.210 62.836 63.100 -0.090 0.000 0.786 47 P CB 1.092 32.659 31.700 -0.222 0.000 0.927 48 R N 0.707 121.112 120.500 -0.159 0.000 2.538 48 R HA 0.474 4.814 4.340 0.000 0.000 0.372 48 R C -0.095 176.072 176.300 -0.221 0.000 0.950 48 R CA -0.185 55.804 56.100 -0.185 0.000 1.168 48 R CB 1.200 31.380 30.300 -0.200 0.000 1.542 48 R HN 0.543 nan 8.270 nan 0.000 0.536 49 A N 1.588 124.209 122.820 -0.330 0.000 2.455 49 A HA 0.518 4.838 4.320 0.000 0.000 0.300 49 A C -2.172 175.116 177.584 -0.493 0.000 1.040 49 A CA -1.255 50.482 52.037 -0.500 0.000 0.697 49 A CB 1.860 20.258 19.000 -1.003 0.000 1.265 49 A HN -0.194 nan 8.150 nan 0.000 0.407 50 P HA -0.170 nan 4.420 nan 0.000 0.216 50 P C 1.370 178.645 177.300 -0.041 0.000 1.153 50 P CA 1.693 64.729 63.100 -0.106 0.000 0.858 50 P CB -0.207 31.499 31.700 0.009 0.000 0.789 51 W N -0.328 121.007 121.300 0.060 0.000 2.525 51 W HA 0.003 4.663 4.660 0.000 0.000 0.259 51 W C 1.448 178.023 176.519 0.093 0.000 1.253 51 W CA -0.159 57.224 57.345 0.063 0.000 1.262 51 W CB -1.453 28.030 29.460 0.038 0.000 1.122 51 W HN -0.107 nan 8.180 nan 0.000 0.607 52 I N 1.704 122.176 120.570 -0.164 0.000 3.030 52 I HA -0.057 4.113 4.170 0.000 0.000 0.270 52 I C 2.161 178.455 176.117 0.295 0.000 1.211 52 I CA 0.997 62.318 61.300 0.035 0.000 1.479 52 I CB -0.308 37.647 38.000 -0.076 0.000 1.105 52 I HN -0.129 nan 8.210 nan 0.000 0.447 53 E N -0.035 120.285 120.200 0.199 0.000 2.333 53 E HA -0.252 4.098 4.350 0.000 0.000 0.198 53 E C 1.837 178.599 176.600 0.271 0.000 1.007 53 E CA 0.739 57.279 56.400 0.232 0.000 0.845 53 E CB -0.117 29.614 29.700 0.051 0.000 0.766 53 E HN 0.650 nan 8.360 nan 0.000 0.507 54 Q N 0.803 120.739 119.800 0.226 0.000 2.170 54 Q HA -0.096 4.244 4.340 0.000 0.000 0.203 54 Q C 0.379 176.504 176.000 0.209 0.000 0.976 54 Q CA 0.610 56.529 55.803 0.192 0.000 0.858 54 Q CB 0.055 28.898 28.738 0.175 0.000 0.907 54 Q HN 0.191 nan 8.270 nan 0.000 0.433 55 E N 0.975 121.301 120.200 0.210 0.000 2.442 55 E HA 0.050 4.400 4.350 0.000 0.000 0.262 55 E C 0.276 177.070 176.600 0.323 0.000 1.004 55 E CA 0.371 56.828 56.400 0.095 0.000 0.928 55 E CB 0.361 29.754 29.700 -0.512 0.000 0.937 55 E HN 0.242 nan 8.360 nan 0.000 0.446 56 G N 2.698 111.650 108.800 0.254 0.000 2.621 56 G HA2 0.176 4.137 3.960 0.000 0.000 0.271 56 G HA3 0.176 4.137 3.960 0.000 0.000 0.271 56 G C -1.605 173.543 174.900 0.413 0.000 1.236 56 G CA -0.979 44.304 45.100 0.304 0.000 0.958 56 G HN 0.282 nan 8.290 nan 0.000 0.512 57 P HA -0.147 nan 4.420 nan 0.000 0.216 57 P C 1.886 179.356 177.300 0.282 0.000 1.153 57 P CA 1.648 64.953 63.100 0.342 0.000 0.858 57 P CB 0.173 32.001 31.700 0.213 0.000 0.789 58 E N -0.493 119.834 120.200 0.212 0.000 2.110 58 E HA -0.247 4.103 4.350 0.000 0.000 0.193 58 E C 2.065 178.738 176.600 0.121 0.000 0.988 58 E CA 1.475 57.967 56.400 0.153 0.000 0.804 58 E CB -1.652 28.133 29.700 0.142 0.000 0.745 58 E HN 0.335 nan 8.360 nan 0.000 0.458 59 Y N 0.618 120.913 120.300 -0.009 0.000 2.089 59 Y HA -0.195 4.355 4.550 0.000 0.000 0.282 59 Y C 2.105 177.826 175.900 -0.298 0.000 1.139 59 Y CA 2.228 60.207 58.100 -0.202 0.000 1.123 59 Y CB -0.742 37.510 38.460 -0.346 0.000 0.980 59 Y HN -0.019 nan 8.280 nan 0.000 0.493 60 W N 0.984 122.399 121.300 0.191 0.000 2.342 60 W HA -0.193 4.467 4.660 0.000 0.000 0.297 60 W C 2.194 178.702 176.519 -0.019 0.000 1.213 60 W CA 1.163 58.549 57.345 0.068 0.000 1.251 60 W CB -0.395 29.159 29.460 0.156 0.000 1.136 60 W HN 0.105 nan 8.180 nan 0.000 0.526 61 D N -0.582 119.926 120.400 0.180 0.000 2.117 61 D HA -0.111 4.529 4.640 0.000 0.000 0.198 61 D C 2.402 178.697 176.300 -0.007 0.000 0.982 61 D CA 1.823 55.881 54.000 0.098 0.000 0.828 61 D CB -1.056 39.800 40.800 0.093 0.000 0.967 61 D HN 0.229 nan 8.370 nan 0.000 0.464 62 G N 0.983 109.734 108.800 -0.081 0.000 2.402 62 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 62 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 62 G C 1.536 176.297 174.900 -0.232 0.000 1.162 62 G CA 0.416 45.429 45.100 -0.145 0.000 0.777 62 G HN 0.129 nan 8.290 nan 0.000 0.539 63 E N 0.508 120.484 120.200 -0.373 0.000 2.150 63 E HA -0.068 4.282 4.350 0.000 0.000 0.193 63 E C 2.722 179.200 176.600 -0.203 0.000 0.985 63 E CA 1.125 57.292 56.400 -0.389 0.000 0.814 63 E CB -0.657 28.692 29.700 -0.584 0.000 0.752 63 E HN 0.322 nan 8.360 nan 0.000 0.466 64 T N 1.029 115.533 114.554 -0.084 0.000 2.737 64 T HA -0.129 4.221 4.350 0.000 0.000 0.265 64 T C 1.951 176.579 174.700 -0.120 0.000 1.038 64 T CA 1.336 63.418 62.100 -0.030 0.000 1.144 64 T CB -0.058 68.868 68.868 0.096 0.000 0.866 64 T HN 0.158 nan 8.240 nan 0.000 0.434 65 R N 1.195 121.641 120.500 -0.091 0.000 2.083 65 R HA -0.102 4.238 4.340 0.000 0.000 0.237 65 R C 2.284 178.507 176.300 -0.129 0.000 1.137 65 R CA 1.567 57.611 56.100 -0.093 0.000 0.951 65 R CB -0.087 30.174 30.300 -0.064 0.000 0.851 65 R HN 0.302 nan 8.270 nan 0.000 0.434 66 K N -0.142 120.170 120.400 -0.146 0.000 2.026 66 K HA -0.109 4.211 4.320 0.000 0.000 0.208 66 K C 2.040 178.546 176.600 -0.157 0.000 1.048 66 K CA 1.447 57.660 56.287 -0.123 0.000 0.929 66 K CB -0.295 32.107 32.500 -0.163 0.000 0.713 66 K HN 0.077 nan 8.250 nan 0.000 0.439 67 V N 1.906 121.637 119.914 -0.306 0.000 2.515 67 V HA -0.237 3.883 4.120 0.000 0.000 0.250 67 V C 1.831 177.652 176.094 -0.456 0.000 1.058 67 V CA 1.726 63.803 62.300 -0.371 0.000 1.064 67 V CB -0.201 31.418 31.823 -0.339 0.000 0.675 67 V HN 0.271 nan 8.190 nan 0.000 0.461 68 K N -0.098 120.016 120.400 -0.478 0.000 2.097 68 K HA -0.063 4.257 4.320 0.000 0.000 0.205 68 K C 2.252 178.667 176.600 -0.308 0.000 1.050 68 K CA 1.322 57.350 56.287 -0.432 0.000 0.938 68 K CB -0.384 31.965 32.500 -0.252 0.000 0.718 68 K HN 0.537 nan 8.250 nan 0.000 0.442 69 A N 1.140 123.841 122.820 -0.198 0.000 1.902 69 A HA -0.204 4.116 4.320 0.000 0.000 0.217 69 A C 1.710 179.172 177.584 -0.203 0.000 1.181 69 A CA 1.601 53.544 52.037 -0.156 0.000 0.623 69 A CB -0.722 18.218 19.000 -0.101 0.000 0.818 69 A HN 0.267 nan 8.150 nan 0.000 0.443 70 H N 0.523 119.359 119.070 -0.391 0.000 2.321 70 H HA -0.112 4.444 4.556 0.000 0.000 0.300 70 H C 2.751 177.639 175.328 -0.733 0.000 1.087 70 H CA 2.036 57.787 56.048 -0.496 0.000 1.319 70 H CB -0.326 29.138 29.762 -0.497 0.000 1.379 70 H HN 0.663 nan 8.280 nan 0.000 0.501 71 S N 0.210 115.304 115.700 -1.011 0.000 2.383 71 S HA -0.207 4.263 4.470 0.000 0.000 0.229 71 S C 1.944 176.241 174.600 -0.504 0.000 1.030 71 S CA 1.091 58.436 58.200 -1.424 0.000 1.002 71 S CB -0.080 62.240 63.200 -1.465 0.000 0.829 71 S HN 0.330 nan 8.310 nan 0.000 0.467 72 Q N 1.004 120.606 119.800 -0.330 0.000 2.119 72 Q HA -0.019 4.321 4.340 0.000 0.000 0.201 72 Q C 2.418 178.364 176.000 -0.090 0.000 0.972 72 Q CA 1.812 57.520 55.803 -0.157 0.000 0.847 72 Q CB -1.394 27.267 28.738 -0.129 0.000 0.903 72 Q HN 0.664 nan 8.270 nan 0.000 0.433 73 T N 0.294 114.783 114.554 -0.109 0.000 2.746 73 T HA -0.139 4.211 4.350 0.000 0.000 0.267 73 T C 1.629 176.413 174.700 0.139 0.000 1.039 73 T CA 1.189 63.281 62.100 -0.014 0.000 1.142 73 T CB -0.268 68.564 68.868 -0.059 0.000 0.866 73 T HN 0.469 nan 8.240 nan 0.000 0.444 74 H N 0.176 119.238 119.070 -0.013 0.000 2.389 74 H HA 0.020 4.576 4.556 0.000 0.000 0.299 74 H C 2.755 178.131 175.328 0.080 0.000 1.081 74 H CA 0.949 57.061 56.048 0.106 0.000 1.345 74 H CB 0.129 29.995 29.762 0.174 0.000 1.393 74 H HN 0.171 nan 8.280 nan 0.000 0.520 75 R N 0.942 121.527 120.500 0.141 0.000 2.070 75 R HA -0.128 4.212 4.340 0.000 0.000 0.233 75 R C 2.196 178.524 176.300 0.046 0.000 1.137 75 R CA 1.568 57.718 56.100 0.083 0.000 0.945 75 R CB -0.305 30.015 30.300 0.032 0.000 0.845 75 R HN 0.075 nan 8.270 nan 0.000 0.430 76 V N 1.805 121.732 119.914 0.021 0.000 2.343 76 V HA -0.243 3.877 4.120 0.000 0.000 0.247 76 V C 1.805 177.870 176.094 -0.049 0.000 1.051 76 V CA 2.117 64.406 62.300 -0.018 0.000 1.036 76 V CB -0.567 31.240 31.823 -0.026 0.000 0.654 76 V HN 0.388 nan 8.190 nan 0.000 0.451 77 D N 0.154 120.545 120.400 -0.014 0.000 2.123 77 D HA -0.164 4.476 4.640 0.000 0.000 0.196 77 D C 2.137 178.361 176.300 -0.126 0.000 0.992 77 D CA 1.262 55.211 54.000 -0.085 0.000 0.833 77 D CB -0.349 40.471 40.800 0.033 0.000 0.954 77 D HN 0.338 nan 8.370 nan 0.000 0.455 78 L N 0.446 121.665 121.223 -0.007 0.000 2.081 78 L HA -0.143 4.197 4.340 0.000 0.000 0.212 78 L C 2.517 179.363 176.870 -0.039 0.000 1.080 78 L CA 1.560 56.423 54.840 0.039 0.000 0.754 78 L CB -0.560 41.573 42.059 0.124 0.000 0.893 78 L HN 0.108 nan 8.230 nan 0.000 0.433 79 G N -1.439 107.322 108.800 -0.065 0.000 2.394 79 G HA2 -0.195 3.765 3.960 0.000 0.000 0.214 79 G HA3 -0.195 3.765 3.960 0.000 0.000 0.214 79 G C 1.556 176.333 174.900 -0.204 0.000 1.176 79 G CA 1.043 46.088 45.100 -0.092 0.000 0.786 79 G HN 0.272 nan 8.290 nan 0.000 0.533 80 T N 1.664 116.038 114.554 -0.301 0.000 2.684 80 T HA -0.080 4.270 4.350 0.000 0.000 0.267 80 T C 2.423 176.644 174.700 -0.797 0.000 1.036 80 T CA 1.052 62.822 62.100 -0.551 0.000 1.148 80 T CB -0.251 68.249 68.868 -0.613 0.000 0.863 80 T HN 0.137 nan 8.240 nan 0.000 0.436 81 L N 0.419 121.240 121.223 -0.670 0.000 2.083 81 L HA -0.053 4.287 4.340 0.000 0.000 0.209 81 L C 2.924 179.598 176.870 -0.327 0.000 1.083 81 L CA 1.157 55.600 54.840 -0.661 0.000 0.752 81 L CB -0.542 40.885 42.059 -1.054 0.000 0.899 81 L HN 0.158 nan 8.230 nan 0.000 0.433 82 R N 0.457 120.819 120.500 -0.230 0.000 2.091 82 R HA -0.170 4.170 4.340 0.000 0.000 0.238 82 R C 2.185 178.453 176.300 -0.053 0.000 1.136 82 R CA 1.745 57.790 56.100 -0.092 0.000 0.959 82 R CB -0.478 29.791 30.300 -0.051 0.000 0.856 82 R HN 0.423 nan 8.270 nan 0.000 0.437 83 G N -0.231 108.496 108.800 -0.121 0.000 2.414 83 G HA2 -0.254 3.706 3.960 0.000 0.000 0.215 83 G HA3 -0.254 3.706 3.960 0.000 0.000 0.215 83 G C 1.083 175.991 174.900 0.014 0.000 1.188 83 G CA 0.499 45.561 45.100 -0.063 0.000 0.783 83 G HN 0.281 nan 8.290 nan 0.000 0.537 84 Y N 0.122 120.306 120.300 -0.193 0.000 2.151 84 Y HA -0.110 4.440 4.550 0.000 0.000 0.284 84 Y C 2.289 177.968 175.900 -0.368 0.000 1.166 84 Y CA 0.338 58.247 58.100 -0.319 0.000 1.163 84 Y CB -0.943 37.227 38.460 -0.484 0.000 0.974 84 Y HN 0.313 nan 8.280 nan 0.000 0.511 85 Y N -0.181 120.159 120.300 0.067 0.000 2.466 85 Y HA 0.090 4.640 4.550 0.000 0.000 0.272 85 Y C 1.046 176.966 175.900 0.033 0.000 1.169 85 Y CA -0.027 58.103 58.100 0.050 0.000 1.285 85 Y CB -0.599 37.900 38.460 0.065 0.000 1.078 85 Y HN 0.131 nan 8.280 nan 0.000 0.523 86 N N 1.341 120.109 118.700 0.114 0.000 2.725 86 N HA -0.246 4.494 4.740 0.000 0.000 0.251 86 N C -0.783 174.780 175.510 0.089 0.000 1.031 86 N CA 0.563 53.660 53.050 0.078 0.000 0.720 86 N CB -0.862 37.664 38.487 0.065 0.000 0.930 86 N HN 0.496 nan 8.380 nan 0.000 0.543 87 Q N -0.371 119.480 119.800 0.085 0.000 2.205 87 Q HA 0.445 4.785 4.340 0.000 0.000 0.249 87 Q C 0.172 176.220 176.000 0.080 0.000 0.948 87 Q CA -0.645 55.206 55.803 0.080 0.000 0.895 87 Q CB 1.371 30.118 28.738 0.014 0.000 1.249 87 Q HN 0.366 nan 8.270 nan 0.000 0.458 88 S N 0.205 115.971 115.700 0.111 0.000 2.579 88 S HA -0.023 4.447 4.470 0.000 0.000 0.275 88 S C 0.552 175.221 174.600 0.116 0.000 1.345 88 S CA -0.069 58.190 58.200 0.098 0.000 1.031 88 S CB 0.517 63.772 63.200 0.093 0.000 0.892 88 S HN 0.613 nan 8.310 nan 0.000 0.529 89 E N 2.233 122.482 120.200 0.082 0.000 2.435 89 E HA 0.046 4.396 4.350 0.000 0.000 0.195 89 E C 1.852 178.501 176.600 0.082 0.000 1.029 89 E CA 0.664 57.112 56.400 0.081 0.000 0.865 89 E CB -0.114 29.617 29.700 0.051 0.000 0.833 89 E HN 0.721 nan 8.360 nan 0.000 0.510 90 A N 1.696 124.559 122.820 0.072 0.000 2.067 90 A HA 0.104 4.424 4.320 0.000 0.000 0.217 90 A C 1.455 179.063 177.584 0.040 0.000 1.156 90 A CA 0.746 52.812 52.037 0.050 0.000 0.683 90 A CB -0.218 18.804 19.000 0.036 0.000 0.808 90 A HN 0.204 nan 8.150 nan 0.000 0.455 91 G N -0.593 108.245 108.800 0.064 0.000 2.448 91 G HA2 0.418 4.378 3.960 0.000 0.000 0.285 91 G HA3 0.418 4.378 3.960 0.000 0.000 0.285 91 G C -0.119 174.710 174.900 -0.119 0.000 1.176 91 G CA 0.257 45.334 45.100 -0.037 0.000 0.852 91 G HN 0.218 nan 8.290 nan 0.000 0.530 92 S N 0.333 115.881 115.700 -0.254 0.000 2.537 92 S HA 0.479 4.950 4.470 0.000 0.000 0.275 92 S C -0.351 173.946 174.600 -0.504 0.000 1.272 92 S CA -0.703 57.368 58.200 -0.215 0.000 1.050 92 S CB 0.166 63.289 63.200 -0.129 0.000 0.961 92 S HN 0.582 nan 8.310 nan 0.000 0.496 93 H N 1.742 120.802 119.070 -0.016 0.000 2.855 93 H HA 0.504 5.060 4.556 0.000 0.000 0.363 93 H C -0.677 174.616 175.328 -0.058 0.000 1.185 93 H CA -0.593 55.399 56.048 -0.092 0.000 1.174 93 H CB 1.943 31.678 29.762 -0.045 0.000 1.857 93 H HN 0.521 nan 8.280 nan 0.000 0.565 94 T N 1.856 116.391 114.554 -0.033 0.000 2.848 94 T HA 0.392 4.742 4.350 0.000 0.000 0.285 94 T C -0.263 174.468 174.700 0.051 0.000 0.995 94 T CA -0.794 61.312 62.100 0.008 0.000 0.970 94 T CB 1.430 70.275 68.868 -0.038 0.000 0.976 94 T HN 0.444 nan 8.240 nan 0.000 0.441 95 V N 1.516 121.478 119.914 0.080 0.000 2.555 95 V HA 0.762 4.882 4.120 0.000 0.000 0.302 95 V C -0.840 175.147 176.094 -0.178 0.000 1.038 95 V CA -0.904 61.390 62.300 -0.010 0.000 0.887 95 V CB 1.634 33.423 31.823 -0.056 0.000 0.991 95 V HN 0.859 nan 8.190 nan 0.000 0.434 96 Q N 2.732 122.369 119.800 -0.271 0.000 2.413 96 Q HA 0.720 5.060 4.340 0.000 0.000 0.276 96 Q C -0.925 174.895 176.000 -0.301 0.000 1.099 96 Q CA -0.784 54.950 55.803 -0.115 0.000 0.814 96 Q CB 3.325 32.080 28.738 0.029 0.000 1.379 96 Q HN 0.849 nan 8.270 nan 0.000 0.436 97 R N 2.048 122.595 120.500 0.078 0.000 2.651 97 R HA 0.599 4.939 4.340 0.000 0.000 0.278 97 R C -1.838 174.667 176.300 0.342 0.000 1.010 97 R CA -0.577 55.612 56.100 0.148 0.000 0.896 97 R CB 1.778 32.274 30.300 0.328 0.000 1.211 97 R HN 0.632 nan 8.270 nan 0.000 0.456 98 M N 4.802 124.540 119.600 0.231 0.000 2.378 98 M HA 0.386 4.866 4.480 0.000 0.000 0.289 98 M C -2.140 174.328 176.300 0.280 0.000 1.136 98 M CA -0.570 54.765 55.300 0.059 0.000 0.917 98 M CB 1.940 34.466 32.600 -0.123 0.000 1.669 98 M HN 0.725 nan 8.290 nan 0.000 0.461 99 Y N 1.288 121.768 120.300 0.301 0.000 2.656 99 Y HA 0.912 5.462 4.550 0.000 0.000 0.334 99 Y C -0.636 175.533 175.900 0.448 0.000 1.179 99 Y CA -0.409 57.970 58.100 0.465 0.000 1.050 99 Y CB 0.886 39.681 38.460 0.558 0.000 1.308 99 Y HN 1.016 nan 8.280 nan 0.000 0.456 100 G N -0.640 108.453 108.800 0.488 0.000 2.327 100 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 100 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 100 G C -1.524 173.040 174.900 -0.560 0.000 1.290 100 G CA -0.382 44.844 45.100 0.210 0.000 0.857 100 G HN 1.756 nan 8.290 nan 0.000 0.520 101 c N -1.127 117.310 118.600 -0.272 0.000 3.171 101 c HA 0.936 5.506 4.570 0.000 0.000 0.308 101 c C -1.383 172.679 174.090 -0.046 0.000 1.334 101 c CA -1.159 55.016 56.329 -0.256 0.000 1.473 101 c CB 1.722 44.245 42.510 0.020 0.000 1.866 101 c HN 0.783 nan 8.230 nan 0.000 0.465 102 D N 0.703 121.048 120.400 -0.090 0.000 2.457 102 D HA 0.664 5.304 4.640 0.000 0.000 0.240 102 D C -0.454 175.743 176.300 -0.172 0.000 1.041 102 D CA -0.130 53.839 54.000 -0.051 0.000 0.861 102 D CB 2.146 42.929 40.800 -0.028 0.000 1.394 102 D HN 0.917 nan 8.370 nan 0.000 0.473 103 V N -1.298 118.536 119.914 -0.133 0.000 2.628 103 V HA 0.941 5.061 4.120 0.000 0.000 0.306 103 V C 0.665 176.634 176.094 -0.208 0.000 1.045 103 V CA -0.747 61.460 62.300 -0.155 0.000 0.905 103 V CB 1.411 33.155 31.823 -0.131 0.000 0.997 103 V HN 0.504 nan 8.190 nan 0.000 0.436 104 G N 1.987 110.683 108.800 -0.174 0.000 2.508 104 G HA2 0.384 4.344 3.960 0.000 0.000 0.278 104 G HA3 0.384 4.344 3.960 0.000 0.000 0.278 104 G C 1.047 175.831 174.900 -0.194 0.000 1.389 104 G CA 0.086 45.088 45.100 -0.163 0.000 1.050 104 G HN 1.410 nan 8.290 nan 0.000 0.522 105 S N -0.393 115.236 115.700 -0.119 0.000 2.419 105 S HA -0.153 4.318 4.470 0.000 0.000 0.233 105 S C 1.496 176.156 174.600 0.100 0.000 1.016 105 S CA 1.689 59.853 58.200 -0.061 0.000 0.974 105 S CB -0.214 62.977 63.200 -0.014 0.000 0.786 105 S HN 0.668 nan 8.310 nan 0.000 0.492 106 D N -0.867 119.594 120.400 0.100 0.000 2.349 106 D HA -0.086 4.554 4.640 0.000 0.000 0.224 106 D C 0.042 176.547 176.300 0.341 0.000 1.029 106 D CA -0.162 53.958 54.000 0.201 0.000 0.879 106 D CB -0.972 39.895 40.800 0.112 0.000 0.906 106 D HN 0.562 nan 8.370 nan 0.000 0.528 107 W N 0.350 121.666 121.300 0.027 0.000 3.160 107 W HA -0.249 4.411 4.660 0.000 0.000 0.299 107 W C 0.180 176.718 176.519 0.031 0.000 1.141 107 W CA 0.156 57.521 57.345 0.033 0.000 0.612 107 W CB -2.000 27.471 29.460 0.018 0.000 2.186 107 W HN 0.023 nan 8.180 nan 0.000 1.364 108 R N -0.046 120.550 120.500 0.160 0.000 2.758 108 R HA 0.525 4.865 4.340 0.000 0.000 0.265 108 R C 0.199 176.564 176.300 0.109 0.000 1.016 108 R CA -1.248 54.940 56.100 0.146 0.000 1.040 108 R CB 0.529 30.909 30.300 0.133 0.000 1.152 108 R HN -0.135 nan 8.270 nan 0.000 0.503 109 F N 1.708 121.667 119.950 0.014 0.000 2.623 109 F HA -0.130 4.397 4.527 0.000 0.000 0.386 109 F C 0.672 176.470 175.800 -0.003 0.000 1.068 109 F CA 0.324 58.321 58.000 -0.005 0.000 1.265 109 F CB 0.472 39.464 39.000 -0.014 0.000 1.026 109 F HN 0.413 nan 8.300 nan 0.000 0.568 110 L N 5.794 126.459 121.223 -0.930 0.000 2.519 110 L HA 0.415 4.755 4.340 0.000 0.000 0.194 110 L C -0.053 176.183 176.870 -1.056 0.000 1.072 110 L CA 0.837 55.276 54.840 -0.667 0.000 0.845 110 L CB -0.180 41.667 42.059 -0.354 0.000 1.138 110 L HN 0.786 nan 8.230 nan 0.000 0.487 111 R N -1.446 118.282 120.500 -1.287 0.000 2.712 111 R HA 0.674 5.014 4.340 0.000 0.000 0.272 111 R C -0.982 175.123 176.300 -0.325 0.000 1.032 111 R CA -0.478 55.178 56.100 -0.741 0.000 0.874 111 R CB 0.567 30.773 30.300 -0.156 0.000 1.256 111 R HN 0.063 nan 8.270 nan 0.000 0.468 112 G N 0.457 109.354 108.800 0.161 0.000 2.533 112 G HA2 0.731 4.691 3.960 0.000 0.000 0.304 112 G HA3 0.731 4.691 3.960 0.000 0.000 0.304 112 G C -1.742 173.194 174.900 0.060 0.000 1.263 112 G CA -0.952 44.165 45.100 0.029 0.000 0.964 112 G HN 0.581 nan 8.290 nan 0.000 0.479 113 Y N -1.542 118.923 120.300 0.275 0.000 2.571 113 Y HA 0.775 5.325 4.550 0.000 0.000 0.341 113 Y C -0.872 175.272 175.900 0.406 0.000 1.076 113 Y CA -1.628 56.631 58.100 0.266 0.000 1.029 113 Y CB 2.002 40.577 38.460 0.192 0.000 1.308 113 Y HN 0.807 nan 8.280 nan 0.000 0.461 114 H N 1.306 120.652 119.070 0.461 0.000 3.289 114 H HA 0.393 4.949 4.556 0.000 0.000 0.330 114 H C -1.793 173.859 175.328 0.539 0.000 1.187 114 H CA -0.438 55.911 56.048 0.501 0.000 1.601 114 H CB 0.986 30.971 29.762 0.373 0.000 1.997 114 H HN 0.787 nan 8.280 nan 0.000 0.489 115 Q N 3.390 123.346 119.800 0.260 0.000 2.433 115 Q HA 0.408 4.748 4.340 0.000 0.000 0.279 115 Q C -1.565 174.628 176.000 0.321 0.000 1.105 115 Q CA -1.299 54.707 55.803 0.339 0.000 0.815 115 Q CB 2.913 31.830 28.738 0.297 0.000 1.403 115 Q HN 0.473 nan 8.270 nan 0.000 0.435 116 Y N -0.277 120.197 120.300 0.290 0.000 2.477 116 Y HA 0.702 5.252 4.550 0.000 0.000 0.347 116 Y C -1.531 174.555 175.900 0.311 0.000 0.981 116 Y CA -0.505 57.774 58.100 0.299 0.000 1.033 116 Y CB 2.497 41.188 38.460 0.384 0.000 1.245 116 Y HN 0.939 nan 8.280 nan 0.000 0.455 117 A N 3.849 126.863 122.820 0.324 0.000 2.435 117 A HA 0.678 4.998 4.320 0.000 0.000 0.304 117 A C -2.541 175.253 177.584 0.350 0.000 1.064 117 A CA -0.590 51.651 52.037 0.339 0.000 0.727 117 A CB 1.174 20.282 19.000 0.180 0.000 1.284 117 A HN 0.660 nan 8.150 nan 0.000 0.415 118 Y N 1.126 121.534 120.300 0.180 0.000 2.361 118 Y HA 0.434 4.984 4.550 0.000 0.000 0.337 118 Y C -0.250 175.662 175.900 0.019 0.000 0.965 118 Y CA -0.940 57.194 58.100 0.056 0.000 1.091 118 Y CB 1.273 39.712 38.460 -0.034 0.000 1.182 118 Y HN 0.882 nan 8.280 nan 0.000 0.450 119 D N 4.563 124.683 120.400 -0.468 0.000 2.701 119 D HA -0.191 4.449 4.640 0.000 0.000 0.235 119 D C 1.163 177.378 176.300 -0.142 0.000 1.155 119 D CA 1.990 55.768 54.000 -0.370 0.000 0.649 119 D CB -1.111 39.380 40.800 -0.514 0.000 1.050 119 D HN 1.281 nan 8.370 nan 0.000 0.425 120 G N -0.737 108.031 108.800 -0.054 0.000 2.162 120 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 120 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 120 G C 0.222 175.143 174.900 0.036 0.000 0.976 120 G CA 0.821 45.919 45.100 -0.004 0.000 0.655 120 G HN 0.508 nan 8.290 nan 0.000 0.533 121 K N 0.425 120.869 120.400 0.072 0.000 2.375 121 K HA 0.415 4.735 4.320 0.000 0.000 0.249 121 K C -0.950 175.767 176.600 0.195 0.000 0.942 121 K CA -1.192 55.161 56.287 0.111 0.000 0.806 121 K CB 1.497 34.054 32.500 0.095 0.000 1.227 121 K HN 0.014 nan 8.250 nan 0.000 0.430 122 D N 1.480 121.988 120.400 0.181 0.000 2.583 122 D HA -0.127 4.513 4.640 0.000 0.000 0.232 122 D C 0.083 176.564 176.300 0.302 0.000 1.128 122 D CA 0.818 54.952 54.000 0.224 0.000 0.859 122 D CB 0.323 41.219 40.800 0.161 0.000 1.169 122 D HN 0.494 nan 8.370 nan 0.000 0.481 123 Y N 2.697 123.134 120.300 0.229 0.000 2.624 123 Y HA 0.395 4.945 4.550 0.000 0.000 0.260 123 Y C 0.117 176.102 175.900 0.142 0.000 1.090 123 Y CA 0.043 58.271 58.100 0.213 0.000 1.347 123 Y CB 0.557 39.193 38.460 0.293 0.000 1.349 123 Y HN 0.425 nan 8.280 nan 0.000 0.502 124 I N 0.807 121.487 120.570 0.185 0.000 2.827 124 I HA 0.673 4.843 4.170 0.000 0.000 0.298 124 I C -1.824 174.554 176.117 0.436 0.000 1.235 124 I CA -0.996 60.373 61.300 0.115 0.000 1.021 124 I CB 2.062 39.956 38.000 -0.177 0.000 1.259 124 I HN 0.235 nan 8.210 nan 0.000 0.427 125 A N 6.116 129.238 122.820 0.504 0.000 2.486 125 A HA 0.656 4.976 4.320 0.000 0.000 0.300 125 A C -1.777 176.139 177.584 0.553 0.000 1.048 125 A CA -0.528 51.835 52.037 0.543 0.000 0.696 125 A CB 1.660 20.860 19.000 0.334 0.000 1.278 125 A HN 0.637 nan 8.150 nan 0.000 0.405 126 L N 1.671 123.129 121.223 0.392 0.000 2.380 126 L HA 0.347 4.687 4.340 0.000 0.000 0.273 126 L C 0.508 177.368 176.870 -0.017 0.000 1.138 126 L CA 0.426 55.158 54.840 -0.180 0.000 0.832 126 L CB 0.262 42.174 42.059 -0.244 0.000 1.124 126 L HN 0.719 nan 8.230 nan 0.000 0.454 127 K N 3.026 123.364 120.400 -0.102 0.000 2.118 127 K HA 0.044 4.364 4.320 0.000 0.000 0.240 127 K C 0.808 177.415 176.600 0.012 0.000 1.035 127 K CA -0.198 56.087 56.287 -0.005 0.000 0.899 127 K CB 0.568 33.060 32.500 -0.014 0.000 1.085 127 K HN 0.704 nan 8.250 nan 0.000 0.498 128 E N 1.145 121.376 120.200 0.050 0.000 2.118 128 E HA -0.236 4.114 4.350 0.000 0.000 0.195 128 E C 0.955 177.596 176.600 0.067 0.000 0.992 128 E CA 1.938 58.384 56.400 0.077 0.000 0.804 128 E CB 0.047 29.788 29.700 0.068 0.000 0.741 128 E HN 0.582 nan 8.360 nan 0.000 0.458 129 D N 0.065 120.481 120.400 0.027 0.000 2.378 129 D HA -0.160 4.480 4.640 0.000 0.000 0.227 129 D C 0.882 177.170 176.300 -0.019 0.000 1.012 129 D CA 0.363 54.372 54.000 0.016 0.000 0.905 129 D CB -0.412 40.389 40.800 0.001 0.000 0.895 129 D HN 0.370 nan 8.370 nan 0.000 0.532 130 L N -1.505 119.687 121.223 -0.051 0.000 3.839 130 L HA -0.312 4.029 4.340 0.000 0.000 0.416 130 L C 1.004 177.765 176.870 -0.181 0.000 1.195 130 L CA 0.572 55.338 54.840 -0.122 0.000 0.946 130 L CB -1.582 40.440 42.059 -0.062 0.000 1.891 130 L HN 0.244 nan 8.230 nan 0.000 0.963 131 R N -1.297 119.092 120.500 -0.184 0.000 2.568 131 R HA 0.187 4.527 4.340 0.000 0.000 0.254 131 R C 0.710 176.902 176.300 -0.178 0.000 0.925 131 R CA 0.747 56.760 56.100 -0.145 0.000 1.025 131 R CB 1.022 31.288 30.300 -0.057 0.000 1.428 131 R HN 0.457 nan 8.270 nan 0.000 0.573 132 S N -0.829 114.729 115.700 -0.237 0.000 2.671 132 S HA 0.593 5.063 4.470 0.000 0.000 0.299 132 S C -1.184 173.221 174.600 -0.326 0.000 1.116 132 S CA -0.869 57.231 58.200 -0.166 0.000 0.912 132 S CB 1.464 64.653 63.200 -0.017 0.000 1.130 132 S HN 0.173 nan 8.310 nan 0.000 0.501 133 W N 0.139 121.491 121.300 0.088 0.000 2.689 133 W HA 0.578 5.238 4.660 0.000 0.000 0.340 133 W C -0.479 176.068 176.519 0.045 0.000 1.060 133 W CA -0.570 56.834 57.345 0.099 0.000 1.218 133 W CB 2.090 31.616 29.460 0.110 0.000 1.410 133 W HN 0.548 nan 8.180 nan 0.000 0.528 134 T N 2.637 117.379 114.554 0.314 0.000 2.756 134 T HA 0.621 4.971 4.350 0.000 0.000 0.290 134 T C -0.375 174.393 174.700 0.113 0.000 0.985 134 T CA -0.410 61.789 62.100 0.165 0.000 0.955 134 T CB 0.619 69.570 68.868 0.138 0.000 0.930 134 T HN 0.467 nan 8.240 nan 0.000 0.451 135 A N 2.211 125.030 122.820 -0.001 0.000 2.288 135 A HA 0.756 5.076 4.320 0.000 0.000 0.320 135 A C 1.222 178.736 177.584 -0.116 0.000 1.217 135 A CA -0.664 51.282 52.037 -0.152 0.000 0.840 135 A CB 0.694 19.538 19.000 -0.261 0.000 1.179 135 A HN 0.917 nan 8.150 nan 0.000 0.504 136 A N 2.213 124.963 122.820 -0.117 0.000 2.016 136 A HA 0.304 4.624 4.320 0.000 0.000 0.217 136 A C 0.749 178.312 177.584 -0.034 0.000 1.162 136 A CA 1.774 53.791 52.037 -0.033 0.000 0.662 136 A CB -0.306 18.715 19.000 0.035 0.000 0.812 136 A HN 0.924 nan 8.150 nan 0.000 0.450 137 D N -4.199 116.147 120.400 -0.091 0.000 2.812 137 D HA 0.323 4.963 4.640 0.000 0.000 0.318 137 D C 0.444 176.648 176.300 -0.159 0.000 1.234 137 D CA -0.637 53.327 54.000 -0.060 0.000 0.989 137 D CB -0.176 40.660 40.800 0.059 0.000 1.442 137 D HN -0.169 nan 8.370 nan 0.000 0.537 138 M N -0.082 119.432 119.600 -0.144 0.000 2.394 138 M HA 0.190 4.670 4.480 0.000 0.000 0.264 138 M C 1.834 177.931 176.300 -0.338 0.000 1.073 138 M CA 1.151 56.323 55.300 -0.212 0.000 1.111 138 M CB -1.405 31.102 32.600 -0.154 0.000 1.401 138 M HN 0.641 nan 8.290 nan 0.000 0.448 139 A N 0.589 123.192 122.820 -0.361 0.000 1.855 139 A HA 0.078 4.398 4.320 0.000 0.000 0.215 139 A C 2.461 179.770 177.584 -0.458 0.000 1.191 139 A CA 1.919 53.656 52.037 -0.500 0.000 0.613 139 A CB -0.956 17.711 19.000 -0.555 0.000 0.829 139 A HN 0.430 nan 8.150 nan 0.000 0.442 140 A N -1.250 121.227 122.820 -0.573 0.000 1.940 140 A HA -0.212 4.108 4.320 0.000 0.000 0.219 140 A C 2.122 179.296 177.584 -0.684 0.000 1.176 140 A CA 1.700 53.102 52.037 -1.057 0.000 0.631 140 A CB -0.526 17.812 19.000 -1.104 0.000 0.814 140 A HN 0.520 nan 8.150 nan 0.000 0.446 141 Q N -0.433 119.054 119.800 -0.522 0.000 2.135 141 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 141 Q C 2.438 178.056 176.000 -0.636 0.000 0.981 141 Q CA 2.298 57.779 55.803 -0.536 0.000 0.856 141 Q CB -0.744 27.755 28.738 -0.399 0.000 0.902 141 Q HN 0.910 nan 8.270 nan 0.000 0.425 142 T N -2.548 111.693 114.554 -0.523 0.000 2.821 142 T HA -0.088 4.262 4.350 0.000 0.000 0.267 142 T C 1.950 176.394 174.700 -0.427 0.000 1.046 142 T CA 1.700 63.545 62.100 -0.425 0.000 1.139 142 T CB -0.462 68.041 68.868 -0.608 0.000 0.871 142 T HN 0.092 nan 8.240 nan 0.000 0.454 143 T N 1.623 115.854 114.554 -0.539 0.000 2.746 143 T HA -0.021 4.329 4.350 0.000 0.000 0.267 143 T C 1.880 176.065 174.700 -0.858 0.000 1.039 143 T CA 1.563 63.228 62.100 -0.725 0.000 1.142 143 T CB -0.321 68.040 68.868 -0.845 0.000 0.866 143 T HN 0.558 nan 8.240 nan 0.000 0.444 144 K N 0.279 120.241 120.400 -0.731 0.000 2.032 144 K HA -0.207 4.113 4.320 0.000 0.000 0.209 144 K C 2.068 178.479 176.600 -0.315 0.000 1.048 144 K CA 1.725 57.673 56.287 -0.565 0.000 0.927 144 K CB -0.228 32.009 32.500 -0.438 0.000 0.712 144 K HN 0.566 nan 8.250 nan 0.000 0.441 145 H N -0.369 118.566 119.070 -0.225 0.000 2.353 145 H HA -0.110 4.446 4.556 0.000 0.000 0.300 145 H C 2.181 177.442 175.328 -0.112 0.000 1.090 145 H CA 1.725 57.691 56.048 -0.137 0.000 1.327 145 H CB 0.129 29.806 29.762 -0.141 0.000 1.383 145 H HN 0.205 nan 8.280 nan 0.000 0.508 146 K N 0.168 120.552 120.400 -0.027 0.000 2.057 146 K HA -0.164 4.156 4.320 0.000 0.000 0.206 146 K C 1.518 178.192 176.600 0.123 0.000 1.050 146 K CA 1.311 57.604 56.287 0.010 0.000 0.935 146 K CB 0.007 32.490 32.500 -0.028 0.000 0.715 146 K HN 0.261 nan 8.250 nan 0.000 0.439 147 W N 1.945 123.105 121.300 -0.235 0.000 2.402 147 W HA -0.024 4.636 4.660 0.000 0.000 0.286 147 W C 1.730 178.172 176.519 -0.128 0.000 1.221 147 W CA 0.669 57.849 57.345 -0.274 0.000 1.257 147 W CB -0.505 28.563 29.460 -0.654 0.000 1.120 147 W HN 0.267 nan 8.180 nan 0.000 0.551 148 E N -0.140 120.135 120.200 0.126 0.000 2.072 148 E HA -0.112 4.238 4.350 0.000 0.000 0.191 148 E C 2.332 178.838 176.600 -0.157 0.000 0.985 148 E CA 1.367 57.829 56.400 0.103 0.000 0.801 148 E CB -0.399 29.385 29.700 0.139 0.000 0.750 148 E HN 0.109 nan 8.360 nan 0.000 0.452 149 A N 1.292 124.036 122.820 -0.126 0.000 1.930 149 A HA -0.000 4.320 4.320 0.000 0.000 0.217 149 A C 2.258 179.654 177.584 -0.313 0.000 1.175 149 A CA 1.438 53.344 52.037 -0.217 0.000 0.627 149 A CB -0.306 18.650 19.000 -0.073 0.000 0.815 149 A HN 0.258 nan 8.150 nan 0.000 0.443 150 A N -2.082 120.648 122.820 -0.151 0.000 2.251 150 A HA 0.210 4.530 4.320 0.000 0.000 0.209 150 A C 0.638 178.223 177.584 0.002 0.000 1.187 150 A CA 0.464 52.472 52.037 -0.049 0.000 0.823 150 A CB -0.553 18.449 19.000 0.003 0.000 0.846 150 A HN 0.607 nan 8.150 nan 0.000 0.486 151 H N -1.742 117.375 119.070 0.077 0.000 2.770 151 H HA -0.139 4.417 4.556 0.000 0.000 0.309 151 H C 1.223 176.582 175.328 0.052 0.000 1.206 151 H CA 0.619 56.714 56.048 0.079 0.000 1.147 151 H CB -2.116 27.668 29.762 0.038 0.000 1.422 151 H HN 0.295 nan 8.280 nan 0.000 0.420 152 V N -0.044 119.930 119.914 0.099 0.000 2.343 152 V HA -0.298 3.822 4.120 0.000 0.000 0.247 152 V C 2.681 178.842 176.094 0.111 0.000 1.051 152 V CA 2.155 64.438 62.300 -0.027 0.000 1.036 152 V CB -0.658 30.946 31.823 -0.365 0.000 0.654 152 V HN 0.716 nan 8.190 nan 0.000 0.451 153 A N -0.566 122.450 122.820 0.326 0.000 1.883 153 A HA -0.312 4.009 4.320 0.000 0.000 0.217 153 A C 2.286 179.866 177.584 -0.006 0.000 1.186 153 A CA 2.196 54.286 52.037 0.088 0.000 0.624 153 A CB -0.570 18.405 19.000 -0.041 0.000 0.822 153 A HN 0.607 nan 8.150 nan 0.000 0.444 154 E N -0.525 119.704 120.200 0.049 0.000 2.058 154 E HA -0.266 4.084 4.350 0.000 0.000 0.194 154 E C 2.293 178.879 176.600 -0.023 0.000 0.997 154 E CA 1.567 57.971 56.400 0.008 0.000 0.801 154 E CB -0.157 29.564 29.700 0.034 0.000 0.746 154 E HN 0.778 nan 8.360 nan 0.000 0.450 155 Q N 0.098 119.884 119.800 -0.022 0.000 2.084 155 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 155 Q C 2.457 178.416 176.000 -0.068 0.000 0.978 155 Q CA 1.217 56.987 55.803 -0.054 0.000 0.844 155 Q CB -0.097 28.589 28.738 -0.087 0.000 0.898 155 Q HN 0.349 nan 8.270 nan 0.000 0.426 156 L N 0.178 121.337 121.223 -0.106 0.000 2.017 156 L HA -0.198 4.142 4.340 0.000 0.000 0.208 156 L C 2.704 179.557 176.870 -0.028 0.000 1.073 156 L CA 1.167 55.939 54.840 -0.113 0.000 0.745 156 L CB -0.359 41.577 42.059 -0.205 0.000 0.894 156 L HN 0.195 nan 8.230 nan 0.000 0.432 157 R N 0.111 120.569 120.500 -0.070 0.000 2.103 157 R HA -0.226 4.114 4.340 0.000 0.000 0.242 157 R C 2.261 178.495 176.300 -0.110 0.000 1.142 157 R CA 1.578 57.618 56.100 -0.099 0.000 0.960 157 R CB -0.248 29.985 30.300 -0.112 0.000 0.858 157 R HN 0.380 nan 8.270 nan 0.000 0.439 158 A N -0.106 122.677 122.820 -0.061 0.000 1.902 158 A HA -0.223 4.097 4.320 0.000 0.000 0.217 158 A C 1.997 179.576 177.584 -0.008 0.000 1.181 158 A CA 1.416 53.424 52.037 -0.048 0.000 0.623 158 A CB -0.827 18.162 19.000 -0.019 0.000 0.818 158 A HN 0.645 nan 8.150 nan 0.000 0.443 159 Y N 0.529 120.785 120.300 -0.074 0.000 2.163 159 Y HA -0.099 4.451 4.550 0.000 0.000 0.288 159 Y C 1.920 177.823 175.900 0.005 0.000 1.136 159 Y CA 1.739 59.824 58.100 -0.026 0.000 1.147 159 Y CB -0.372 38.053 38.460 -0.057 0.000 0.987 159 Y HN 0.187 nan 8.280 nan 0.000 0.509 160 L N 0.150 121.314 121.223 -0.098 0.000 2.042 160 L HA -0.211 4.129 4.340 0.000 0.000 0.210 160 L C 2.175 178.937 176.870 -0.181 0.000 1.076 160 L CA 1.988 56.748 54.840 -0.134 0.000 0.749 160 L CB -0.531 41.550 42.059 0.036 0.000 0.893 160 L HN 0.316 nan 8.230 nan 0.000 0.432 161 E N -0.680 119.296 120.200 -0.372 0.000 2.318 161 E HA 0.001 4.351 4.350 0.000 0.000 0.193 161 E C 1.744 178.192 176.600 -0.253 0.000 0.998 161 E CA 0.531 56.567 56.400 -0.606 0.000 0.859 161 E CB 0.192 29.428 29.700 -0.773 0.000 0.812 161 E HN 0.531 nan 8.360 nan 0.000 0.492 162 G N 0.637 109.331 108.800 -0.175 0.000 2.529 162 G HA2 -0.082 3.878 3.960 0.000 0.000 0.220 162 G HA3 -0.082 3.878 3.960 0.000 0.000 0.220 162 G C 1.374 176.240 174.900 -0.056 0.000 1.976 162 G CA 0.461 45.508 45.100 -0.088 0.000 0.789 162 G HN 0.029 nan 8.290 nan 0.000 0.695 163 T N 0.668 115.210 114.554 -0.019 0.000 2.620 163 T HA -0.319 4.031 4.350 0.000 0.000 0.267 163 T C 2.297 177.029 174.700 0.054 0.000 1.044 163 T CA 1.764 63.929 62.100 0.108 0.000 1.161 163 T CB -0.913 68.097 68.868 0.238 0.000 0.862 163 T HN 0.387 nan 8.240 nan 0.000 0.438 164 c N 1.128 119.487 118.600 -0.402 0.000 2.393 164 c HA -0.108 4.462 4.570 0.000 0.000 0.276 164 c C 2.823 176.929 174.090 0.026 0.000 1.215 164 c CA 1.056 57.203 56.329 -0.302 0.000 1.743 164 c CB -1.302 40.876 42.510 -0.554 0.000 2.044 164 c HN 0.447 nan 8.230 nan 0.000 0.464 165 V N 0.571 120.495 119.914 0.016 0.000 2.407 165 V HA -0.191 3.929 4.120 0.000 0.000 0.248 165 V C 2.369 178.489 176.094 0.043 0.000 1.055 165 V CA 2.394 64.739 62.300 0.075 0.000 1.049 165 V CB -0.843 31.053 31.823 0.121 0.000 0.662 165 V HN 0.609 nan 8.190 nan 0.000 0.455 166 E N -1.038 119.167 120.200 0.008 0.000 2.058 166 E HA -0.257 4.093 4.350 0.000 0.000 0.194 166 E C 2.028 178.494 176.600 -0.224 0.000 0.997 166 E CA 1.905 58.244 56.400 -0.101 0.000 0.801 166 E CB -0.221 29.399 29.700 -0.134 0.000 0.746 166 E HN 0.716 nan 8.360 nan 0.000 0.450 167 W N 0.516 121.729 121.300 -0.145 0.000 2.418 167 W HA -0.071 4.589 4.660 0.000 0.000 0.292 167 W C 2.136 178.324 176.519 -0.551 0.000 1.213 167 W CA 0.206 57.329 57.345 -0.370 0.000 1.283 167 W CB -0.408 28.923 29.460 -0.215 0.000 1.119 167 W HN 0.130 nan 8.180 nan 0.000 0.542 168 L N 1.218 122.450 121.223 0.016 0.000 2.012 168 L HA -0.169 4.171 4.340 0.000 0.000 0.210 168 L C 2.245 179.103 176.870 -0.020 0.000 1.073 168 L CA 1.956 56.834 54.840 0.063 0.000 0.748 168 L CB -0.867 41.262 42.059 0.117 0.000 0.891 168 L HN -0.056 nan 8.230 nan 0.000 0.431 169 R N -0.803 119.690 120.500 -0.010 0.000 2.096 169 R HA -0.157 4.183 4.340 0.000 0.000 0.235 169 R C 2.462 178.725 176.300 -0.062 0.000 1.127 169 R CA 1.465 57.604 56.100 0.065 0.000 0.968 169 R CB -0.388 29.970 30.300 0.096 0.000 0.861 169 R HN 0.443 nan 8.270 nan 0.000 0.440 170 R N 0.123 120.488 120.500 -0.225 0.000 2.073 170 R HA -0.170 4.170 4.340 0.000 0.000 0.234 170 R C 1.744 177.961 176.300 -0.140 0.000 1.134 170 R CA 1.564 57.498 56.100 -0.275 0.000 0.952 170 R CB -0.229 29.759 30.300 -0.521 0.000 0.850 170 R HN 0.163 nan 8.270 nan 0.000 0.433 171 Y N 1.032 121.303 120.300 -0.048 0.000 2.181 171 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 171 Y C 2.194 177.830 175.900 -0.440 0.000 1.146 171 Y CA 0.868 58.856 58.100 -0.186 0.000 1.164 171 Y CB -0.692 37.630 38.460 -0.230 0.000 0.982 171 Y HN 0.051 nan 8.280 nan 0.000 0.515 172 L N -0.094 121.033 121.223 -0.159 0.000 2.079 172 L HA -0.240 4.100 4.340 0.000 0.000 0.210 172 L C 2.515 179.289 176.870 -0.159 0.000 1.081 172 L CA 1.952 56.667 54.840 -0.208 0.000 0.752 172 L CB -0.464 41.565 42.059 -0.050 0.000 0.896 172 L HN 0.269 nan 8.230 nan 0.000 0.433 173 E N 0.206 120.344 120.200 -0.103 0.000 2.028 173 E HA -0.211 4.139 4.350 0.000 0.000 0.190 173 E C 1.948 178.488 176.600 -0.100 0.000 0.984 173 E CA 1.220 57.556 56.400 -0.106 0.000 0.800 173 E CB 0.071 29.706 29.700 -0.109 0.000 0.758 173 E HN 0.378 nan 8.360 nan 0.000 0.448 174 N N 0.100 118.760 118.700 -0.067 0.000 2.149 174 N HA -0.110 4.630 4.740 0.000 0.000 0.188 174 N C 1.308 176.800 175.510 -0.030 0.000 1.019 174 N CA 1.486 54.543 53.050 0.012 0.000 0.857 174 N CB -0.337 38.242 38.487 0.153 0.000 0.997 174 N HN 0.282 nan 8.380 nan 0.000 0.426 175 G N 0.525 109.133 108.800 -0.319 0.000 3.805 175 G HA2 0.047 4.007 3.960 0.000 0.000 0.290 175 G HA3 0.047 4.007 3.960 0.000 0.000 0.290 175 G C 1.098 175.766 174.900 -0.387 0.000 1.077 175 G CA -0.263 44.519 45.100 -0.529 0.000 0.852 175 G HN 0.360 nan 8.290 nan 0.000 0.531 176 K N 0.461 120.732 120.400 -0.214 0.000 2.160 176 K HA -0.165 4.155 4.320 0.000 0.000 0.206 176 K C 1.550 178.105 176.600 -0.075 0.000 1.047 176 K CA 1.574 57.784 56.287 -0.128 0.000 0.930 176 K CB -0.070 32.385 32.500 -0.076 0.000 0.720 176 K HN 0.175 nan 8.250 nan 0.000 0.450 177 E N 0.687 120.855 120.200 -0.053 0.000 2.171 177 E HA -0.166 4.184 4.350 0.000 0.000 0.197 177 E C 1.889 178.478 176.600 -0.018 0.000 0.997 177 E CA 2.231 58.623 56.400 -0.014 0.000 0.810 177 E CB -0.188 29.520 29.700 0.013 0.000 0.738 177 E HN 0.770 nan 8.360 nan 0.000 0.467 178 T N -2.765 111.755 114.554 -0.056 0.000 3.098 178 T HA 0.174 4.524 4.350 0.000 0.000 0.246 178 T C 1.899 176.522 174.700 -0.129 0.000 0.983 178 T CA -0.241 61.810 62.100 -0.083 0.000 1.094 178 T CB -0.475 68.363 68.868 -0.050 0.000 1.035 178 T HN -0.009 nan 8.240 nan 0.000 0.456 179 L N 0.964 122.083 121.223 -0.173 0.000 2.079 179 L HA -0.043 4.297 4.340 0.000 0.000 0.210 179 L C 2.449 179.352 176.870 0.055 0.000 1.081 179 L CA 1.490 56.263 54.840 -0.111 0.000 0.752 179 L CB -0.674 41.182 42.059 -0.338 0.000 0.896 179 L HN 0.363 nan 8.230 nan 0.000 0.433 180 Q N -0.394 119.422 119.800 0.026 0.000 2.222 180 Q HA 0.124 4.464 4.340 0.000 0.000 0.206 180 Q C 0.264 176.358 176.000 0.157 0.000 0.877 180 Q CA -0.112 55.774 55.803 0.139 0.000 0.958 180 Q CB 0.552 29.358 28.738 0.114 0.000 1.075 180 Q HN 0.274 nan 8.270 nan 0.000 0.483 181 R N 1.394 121.975 120.500 0.135 0.000 2.445 181 R HA 0.271 4.611 4.340 0.000 0.000 0.308 181 R C -0.711 175.727 176.300 0.229 0.000 0.961 181 R CA -0.130 56.052 56.100 0.137 0.000 0.862 181 R CB 1.156 31.500 30.300 0.073 0.000 1.144 181 R HN -0.010 nan 8.270 nan 0.000 0.447 182 T N 0.208 114.908 114.554 0.243 0.000 2.829 182 T HA 0.333 4.683 4.350 0.000 0.000 0.282 182 T C -0.561 174.325 174.700 0.310 0.000 0.990 182 T CA -0.954 61.349 62.100 0.337 0.000 1.028 182 T CB 1.554 70.581 68.868 0.265 0.000 0.951 182 T HN 0.386 nan 8.240 nan 0.000 0.460 183 D N 2.221 122.864 120.400 0.404 0.000 2.427 183 D HA 0.515 5.155 4.640 0.000 0.000 0.226 183 D C 0.178 176.636 176.300 0.264 0.000 1.076 183 D CA -0.228 53.950 54.000 0.295 0.000 0.849 183 D CB 1.217 42.193 40.800 0.292 0.000 1.052 183 D HN 0.903 nan 8.370 nan 0.000 0.515 184 A N 4.185 127.111 122.820 0.177 0.000 2.498 184 A HA 0.369 4.689 4.320 0.000 0.000 0.239 184 A C -2.024 175.568 177.584 0.013 0.000 1.068 184 A CA -0.876 51.205 52.037 0.074 0.000 0.766 184 A CB -0.141 18.915 19.000 0.093 0.000 1.003 184 A HN 0.321 nan 8.150 nan 0.000 0.497 185 P HA 0.104 nan 4.420 nan 0.000 0.268 185 P C -0.875 176.479 177.300 0.090 0.000 1.204 185 P CA 0.137 63.254 63.100 0.028 0.000 0.768 185 P CB 0.468 32.027 31.700 -0.235 0.000 0.842 186 K N 1.996 122.499 120.400 0.171 0.000 2.285 186 K HA 0.327 4.647 4.320 0.000 0.000 0.286 186 K C 0.679 177.405 176.600 0.210 0.000 1.072 186 K CA -0.270 56.109 56.287 0.153 0.000 0.913 186 K CB 0.532 33.117 32.500 0.141 0.000 1.067 186 K HN 0.507 nan 8.250 nan 0.000 0.479 187 T N 0.280 114.940 114.554 0.177 0.000 2.912 187 T HA 0.498 4.848 4.350 0.000 0.000 0.288 187 T C -0.474 174.396 174.700 0.284 0.000 1.030 187 T CA -0.828 61.397 62.100 0.209 0.000 1.020 187 T CB 1.549 70.474 68.868 0.096 0.000 1.056 187 T HN 0.807 nan 8.240 nan 0.000 0.480 188 H N 0.853 120.035 119.070 0.187 0.000 2.987 188 H HA 0.520 5.076 4.556 0.000 0.000 0.316 188 H C -2.061 173.451 175.328 0.307 0.000 1.380 188 H CA -1.146 55.014 56.048 0.186 0.000 1.160 188 H CB 1.492 31.325 29.762 0.118 0.000 1.865 188 H HN 0.804 nan 8.280 nan 0.000 0.521 189 M N 2.005 121.774 119.600 0.282 0.000 2.535 189 M HA 0.430 4.910 4.480 0.000 0.000 0.314 189 M C -0.890 175.678 176.300 0.447 0.000 1.153 189 M CA -0.496 55.001 55.300 0.328 0.000 0.924 189 M CB 2.197 35.076 32.600 0.465 0.000 1.710 189 M HN 0.899 nan 8.290 nan 0.000 0.451 190 T N -0.768 113.928 114.554 0.236 0.000 2.924 190 T HA 0.502 4.852 4.350 0.000 0.000 0.291 190 T C -1.066 173.367 174.700 -0.445 0.000 1.045 190 T CA -0.720 61.394 62.100 0.024 0.000 1.015 190 T CB 1.588 70.452 68.868 -0.006 0.000 1.103 190 T HN 0.741 nan 8.240 nan 0.000 0.496 191 H N 0.786 119.340 119.070 -0.861 0.000 2.529 191 H HA 0.410 4.966 4.556 0.000 0.000 0.348 191 H C -1.449 173.445 175.328 -0.723 0.000 1.079 191 H CA -0.449 54.996 56.048 -1.005 0.000 1.198 191 H CB 1.236 30.057 29.762 -1.568 0.000 1.521 191 H HN 0.908 nan 8.280 nan 0.000 0.514 192 H N 2.546 121.263 119.070 -0.588 0.000 2.924 192 H HA 0.433 4.989 4.556 0.000 0.000 0.333 192 H C -0.492 174.608 175.328 -0.380 0.000 0.979 192 H CA -0.740 55.117 56.048 -0.318 0.000 1.326 192 H CB 1.612 31.239 29.762 -0.225 0.000 1.600 192 H HN 0.752 nan 8.280 nan 0.000 0.520 193 A N 2.416 125.191 122.820 -0.075 0.000 2.450 193 A HA 0.234 4.554 4.320 0.000 0.000 0.255 193 A C 1.303 178.836 177.584 -0.086 0.000 1.096 193 A CA -0.092 51.895 52.037 -0.083 0.000 0.778 193 A CB 0.053 19.063 19.000 0.017 0.000 1.031 193 A HN 0.717 nan 8.150 nan 0.000 0.494 194 V N 0.564 120.410 119.914 -0.113 0.000 3.643 194 V HA 0.411 4.531 4.120 0.000 0.000 0.280 194 V C 0.515 176.553 176.094 -0.093 0.000 1.351 194 V CA 1.119 63.359 62.300 -0.101 0.000 1.073 194 V CB -1.438 30.318 31.823 -0.113 0.000 0.863 194 V HN 1.542 nan 8.190 nan 0.000 0.436 195 S N -1.212 114.427 115.700 -0.100 0.000 2.671 195 S HA 0.311 4.781 4.470 0.000 0.000 0.270 195 S C -0.354 174.155 174.600 -0.152 0.000 1.166 195 S CA 0.092 58.210 58.200 -0.136 0.000 0.868 195 S CB 0.840 63.946 63.200 -0.155 0.000 1.190 195 S HN 0.102 nan 8.310 nan 0.000 0.494 196 D N 0.265 120.494 120.400 -0.285 0.000 2.317 196 D HA 0.086 4.727 4.640 0.000 0.000 0.211 196 D C 1.053 177.300 176.300 -0.088 0.000 0.966 196 D CA 1.352 55.212 54.000 -0.234 0.000 0.876 196 D CB -0.250 40.354 40.800 -0.327 0.000 0.927 196 D HN 0.745 nan 8.370 nan 0.000 0.519 197 H N -0.735 118.327 119.070 -0.013 0.000 2.874 197 H HA 0.333 4.889 4.556 0.000 0.000 0.264 197 H C 0.075 175.384 175.328 -0.032 0.000 1.007 197 H CA -0.182 55.858 56.048 -0.014 0.000 1.207 197 H CB 1.025 30.779 29.762 -0.014 0.000 1.487 197 H HN -0.071 nan 8.280 nan 0.000 0.505 198 E N 0.715 120.930 120.200 0.025 0.000 2.317 198 E HA 0.711 5.061 4.350 0.000 0.000 0.270 198 E C -1.134 175.395 176.600 -0.119 0.000 0.885 198 E CA -0.812 55.558 56.400 -0.050 0.000 0.760 198 E CB 2.631 32.292 29.700 -0.064 0.000 1.227 198 E HN 0.298 nan 8.360 nan 0.000 0.434 199 A N 1.213 123.908 122.820 -0.208 0.000 2.515 199 A HA 0.782 5.102 4.320 0.000 0.000 0.296 199 A C -0.931 176.386 177.584 -0.444 0.000 1.094 199 A CA -0.678 51.137 52.037 -0.370 0.000 0.718 199 A CB 1.941 20.628 19.000 -0.521 0.000 1.307 199 A HN 0.444 nan 8.150 nan 0.000 0.408 200 T N 1.717 115.971 114.554 -0.500 0.000 2.779 200 T HA 0.564 4.914 4.350 0.000 0.000 0.280 200 T C -0.599 173.771 174.700 -0.551 0.000 0.987 200 T CA -0.084 61.752 62.100 -0.439 0.000 0.966 200 T CB 0.381 69.083 68.868 -0.277 0.000 0.933 200 T HN 0.423 nan 8.240 nan 0.000 0.442 201 L N 3.630 124.545 121.223 -0.513 0.000 2.296 201 L HA 0.616 4.956 4.340 0.000 0.000 0.286 201 L C 0.311 177.094 176.870 -0.146 0.000 1.023 201 L CA -0.777 53.833 54.840 -0.383 0.000 0.812 201 L CB 1.411 43.257 42.059 -0.356 0.000 1.223 201 L HN 0.386 nan 8.230 nan 0.000 0.421 202 R N 2.773 123.224 120.500 -0.081 0.000 2.439 202 R HA 0.426 4.766 4.340 0.000 0.000 0.310 202 R C -1.307 175.003 176.300 0.017 0.000 0.955 202 R CA -0.451 55.590 56.100 -0.098 0.000 0.853 202 R CB 1.647 31.678 30.300 -0.449 0.000 1.171 202 R HN 0.703 nan 8.270 nan 0.000 0.449 203 c N 6.759 125.405 118.600 0.077 0.000 2.255 203 c HA 0.534 5.104 4.570 0.000 0.000 0.326 203 c C -0.899 173.124 174.090 -0.111 0.000 1.258 203 c CA -0.667 55.646 56.329 -0.027 0.000 1.676 203 c CB -0.743 41.606 42.510 -0.268 0.000 2.314 203 c HN 0.875 nan 8.230 nan 0.000 0.509 204 W N 4.362 125.590 121.300 -0.121 0.000 2.438 204 W HA 0.599 5.259 4.660 0.000 0.000 0.324 204 W C 0.058 176.605 176.519 0.046 0.000 1.119 204 W CA -0.428 56.899 57.345 -0.031 0.000 1.221 204 W CB 1.289 30.587 29.460 -0.270 0.000 1.253 204 W HN 0.886 nan 8.180 nan 0.000 0.555 205 A N 4.611 127.685 122.820 0.424 0.000 2.340 205 A HA 0.821 5.142 4.320 0.000 0.000 0.297 205 A C -1.339 176.615 177.584 0.616 0.000 1.195 205 A CA -0.559 51.684 52.037 0.345 0.000 0.769 205 A CB 0.420 19.469 19.000 0.080 0.000 1.163 205 A HN 0.684 nan 8.150 nan 0.000 0.472 206 L N 1.037 122.569 121.223 0.514 0.000 2.333 206 L HA 0.609 4.949 4.340 0.000 0.000 0.263 206 L C 1.077 178.126 176.870 0.298 0.000 1.014 206 L CA -0.897 54.187 54.840 0.407 0.000 0.820 206 L CB 1.947 44.190 42.059 0.306 0.000 1.352 206 L HN 0.816 nan 8.230 nan 0.000 0.421 207 S N 1.071 116.834 115.700 0.105 0.000 3.581 207 S HA -0.213 4.257 4.470 0.000 0.000 0.354 207 S C -0.246 174.433 174.600 0.131 0.000 1.059 207 S CA 0.726 58.956 58.200 0.049 0.000 1.060 207 S CB -1.208 62.036 63.200 0.074 0.000 0.908 207 S HN 0.473 nan 8.310 nan 0.000 0.475 208 F N -0.494 119.535 119.950 0.133 0.000 2.440 208 F HA 0.827 5.354 4.527 0.000 0.000 0.328 208 F C -0.472 175.554 175.800 0.377 0.000 1.070 208 F CA -1.402 56.662 58.000 0.105 0.000 1.011 208 F CB 0.624 39.492 39.000 -0.220 0.000 1.226 208 F HN 0.125 nan 8.300 nan 0.000 0.491 209 Y N 2.377 122.998 120.300 0.535 0.000 2.436 209 Y HA 0.442 4.992 4.550 0.000 0.000 0.327 209 Y C -2.912 173.326 175.900 0.563 0.000 1.138 209 Y CA -2.282 56.141 58.100 0.539 0.000 1.042 209 Y CB 2.276 40.950 38.460 0.356 0.000 1.302 209 Y HN 0.522 nan 8.280 nan 0.000 0.439 210 P HA 0.177 nan 4.420 nan 0.000 0.286 210 P C -0.096 177.183 177.300 -0.035 0.000 1.293 210 P CA 0.472 63.188 63.100 -0.640 0.000 0.770 210 P CB 0.951 32.302 31.700 -0.582 0.000 1.206 211 A N -0.837 121.718 122.820 -0.443 0.000 2.015 211 A HA -0.114 4.206 4.320 0.000 0.000 0.219 211 A C 1.149 178.729 177.584 -0.008 0.000 1.163 211 A CA 1.055 52.798 52.037 -0.489 0.000 0.646 211 A CB -1.143 17.052 19.000 -1.340 0.000 0.806 211 A HN 0.607 nan 8.150 nan 0.000 0.448 212 E N -0.069 120.053 120.200 -0.130 0.000 2.480 212 E HA 0.366 4.716 4.350 0.000 0.000 0.258 212 E C -0.484 176.078 176.600 -0.062 0.000 0.984 212 E CA 0.497 56.825 56.400 -0.120 0.000 0.930 212 E CB -0.018 29.566 29.700 -0.193 0.000 0.936 212 E HN 0.425 nan 8.360 nan 0.000 0.466 213 I N 2.762 123.290 120.570 -0.069 0.000 2.897 213 I HA 0.331 4.501 4.170 0.000 0.000 0.299 213 I C -1.476 174.575 176.117 -0.110 0.000 1.527 213 I CA -0.339 60.897 61.300 -0.108 0.000 0.979 213 I CB 2.205 40.011 38.000 -0.323 0.000 1.360 213 I HN 0.495 nan 8.210 nan 0.000 0.495 214 T N 6.336 120.823 114.554 -0.112 0.000 2.879 214 T HA 0.596 4.946 4.350 0.000 0.000 0.290 214 T C -0.995 173.644 174.700 -0.101 0.000 0.993 214 T CA -0.426 61.619 62.100 -0.090 0.000 0.975 214 T CB 1.320 70.146 68.868 -0.069 0.000 0.981 214 T HN 0.296 nan 8.240 nan 0.000 0.439 215 L N 2.946 124.108 121.223 -0.100 0.000 2.356 215 L HA 0.703 5.043 4.340 0.000 0.000 0.277 215 L C -0.116 176.687 176.870 -0.111 0.000 0.996 215 L CA -0.737 54.022 54.840 -0.136 0.000 0.822 215 L CB 2.072 44.037 42.059 -0.157 0.000 1.256 215 L HN 0.583 nan 8.230 nan 0.000 0.413 216 T N 0.284 114.770 114.554 -0.115 0.000 2.900 216 T HA 0.463 4.813 4.350 0.000 0.000 0.295 216 T C -1.297 173.392 174.700 -0.019 0.000 1.044 216 T CA -0.525 61.560 62.100 -0.024 0.000 0.995 216 T CB 1.542 70.413 68.868 0.005 0.000 1.072 216 T HN 0.333 nan 8.240 nan 0.000 0.473 217 W N 1.638 123.022 121.300 0.140 0.000 2.551 217 W HA 0.587 5.247 4.660 0.000 0.000 0.330 217 W C 0.216 176.836 176.519 0.169 0.000 1.063 217 W CA -0.596 56.864 57.345 0.193 0.000 1.222 217 W CB 1.300 30.859 29.460 0.165 0.000 1.349 217 W HN 0.365 nan 8.180 nan 0.000 0.536 218 Q N 2.806 122.929 119.800 0.538 0.000 2.372 218 Q HA 0.446 4.786 4.340 0.000 0.000 0.273 218 Q C -0.769 175.355 176.000 0.207 0.000 1.078 218 Q CA -1.253 54.716 55.803 0.277 0.000 0.806 218 Q CB 3.056 31.899 28.738 0.175 0.000 1.332 218 Q HN 0.297 nan 8.270 nan 0.000 0.435 219 R N 2.186 122.686 120.500 0.000 0.000 2.393 219 R HA 0.143 4.483 4.340 0.000 0.000 0.315 219 R C -1.079 175.114 176.300 -0.178 0.000 0.952 219 R CA -0.091 55.818 56.100 -0.318 0.000 0.842 219 R CB 0.644 30.696 30.300 -0.414 0.000 1.163 219 R HN 0.711 nan 8.270 nan 0.000 0.450 220 D N 3.450 123.749 120.400 -0.167 0.000 2.708 220 D HA -0.191 4.449 4.640 0.000 0.000 0.236 220 D C 0.747 177.030 176.300 -0.029 0.000 1.146 220 D CA 1.884 55.837 54.000 -0.078 0.000 0.662 220 D CB -0.989 39.759 40.800 -0.086 0.000 1.059 220 D HN 1.063 nan 8.370 nan 0.000 0.428 221 G N -0.310 108.494 108.800 0.005 0.000 2.159 221 G HA2 -0.335 3.625 3.960 0.000 0.000 0.256 221 G HA3 -0.335 3.625 3.960 0.000 0.000 0.256 221 G C 0.104 174.995 174.900 -0.016 0.000 0.977 221 G CA 0.677 45.783 45.100 0.010 0.000 0.652 221 G HN 0.622 nan 8.290 nan 0.000 0.531 222 E N 0.708 120.899 120.200 -0.015 0.000 2.248 222 E HA 0.501 4.851 4.350 0.000 0.000 0.267 222 E C -0.596 176.006 176.600 0.004 0.000 0.877 222 E CA -0.898 55.491 56.400 -0.018 0.000 0.759 222 E CB 0.900 30.591 29.700 -0.015 0.000 1.182 222 E HN 0.062 nan 8.360 nan 0.000 0.418 223 D N 2.827 123.224 120.400 -0.005 0.000 2.571 223 D HA -0.042 4.598 4.640 0.000 0.000 0.231 223 D C -0.554 175.788 176.300 0.070 0.000 1.133 223 D CA 0.844 54.864 54.000 0.034 0.000 0.862 223 D CB 0.660 41.466 40.800 0.010 0.000 1.179 223 D HN 0.351 nan 8.370 nan 0.000 0.474 224 Q N 0.684 120.566 119.800 0.137 0.000 2.321 224 Q HA 0.338 4.678 4.340 0.000 0.000 0.270 224 Q C 0.101 176.192 176.000 0.151 0.000 1.032 224 Q CA -0.534 55.350 55.803 0.135 0.000 0.784 224 Q CB 1.212 30.052 28.738 0.170 0.000 1.264 224 Q HN 0.533 nan 8.270 nan 0.000 0.448 225 T N -0.401 114.211 114.554 0.097 0.000 2.978 225 T HA 0.175 4.525 4.350 0.000 0.000 0.248 225 T C 0.573 175.309 174.700 0.059 0.000 1.018 225 T CA -0.082 62.071 62.100 0.087 0.000 1.026 225 T CB 0.274 69.177 68.868 0.058 0.000 1.032 225 T HN 0.516 nan 8.240 nan 0.000 0.485 226 Q N 1.477 121.303 119.800 0.044 0.000 2.454 226 Q HA 0.149 4.489 4.340 0.000 0.000 0.247 226 Q C -0.107 175.895 176.000 0.003 0.000 1.028 226 Q CA 0.352 56.168 55.803 0.022 0.000 0.910 226 Q CB 0.341 29.090 28.738 0.020 0.000 1.276 226 Q HN 0.351 nan 8.270 nan 0.000 0.489 227 D N -0.865 119.524 120.400 -0.019 0.000 3.077 227 D HA -0.169 4.471 4.640 0.000 0.000 0.217 227 D C 0.045 176.289 176.300 -0.093 0.000 1.162 227 D CA 1.657 55.620 54.000 -0.063 0.000 0.943 227 D CB -1.789 38.958 40.800 -0.088 0.000 1.122 227 D HN 0.695 nan 8.370 nan 0.000 0.413 228 T N -2.548 111.985 114.554 -0.034 0.000 2.940 228 T HA 0.658 5.008 4.350 0.000 0.000 0.288 228 T C -0.525 174.212 174.700 0.061 0.000 1.045 228 T CA -0.697 61.403 62.100 0.000 0.000 1.018 228 T CB 3.549 72.479 68.868 0.103 0.000 1.151 228 T HN 0.185 nan 8.240 nan 0.000 0.529 229 E N 1.018 121.299 120.200 0.136 0.000 2.321 229 E HA 0.524 4.874 4.350 0.000 0.000 0.281 229 E C -1.656 175.030 176.600 0.142 0.000 0.910 229 E CA -1.033 55.444 56.400 0.128 0.000 0.770 229 E CB 1.657 31.458 29.700 0.168 0.000 1.225 229 E HN 0.869 nan 8.360 nan 0.000 0.417 230 L N 3.197 124.405 121.223 -0.025 0.000 2.376 230 L HA 0.740 5.080 4.340 0.000 0.000 0.275 230 L C -0.549 176.103 176.870 -0.363 0.000 0.987 230 L CA -1.030 53.717 54.840 -0.156 0.000 0.828 230 L CB 1.485 43.510 42.059 -0.057 0.000 1.249 230 L HN 0.374 nan 8.230 nan 0.000 0.409 231 V N -0.211 119.256 119.914 -0.745 0.000 3.003 231 V HA 0.434 4.554 4.120 0.000 0.000 0.305 231 V C 0.492 176.356 176.094 -0.384 0.000 1.078 231 V CA -0.548 61.346 62.300 -0.677 0.000 1.083 231 V CB 0.848 32.024 31.823 -1.079 0.000 1.039 231 V HN 0.849 nan 8.190 nan 0.000 0.481 232 E N 1.401 121.450 120.200 -0.252 0.000 2.398 232 E HA 0.176 4.526 4.350 0.000 0.000 0.263 232 E C 0.235 176.772 176.600 -0.104 0.000 1.046 232 E CA 0.077 56.392 56.400 -0.143 0.000 0.908 232 E CB 0.785 30.425 29.700 -0.099 0.000 0.963 232 E HN 0.866 nan 8.360 nan 0.000 0.431 233 T N 3.703 118.238 114.554 -0.033 0.000 2.902 233 T HA 0.131 4.481 4.350 0.000 0.000 0.301 233 T C 0.582 175.333 174.700 0.085 0.000 1.012 233 T CA 0.177 62.319 62.100 0.069 0.000 1.151 233 T CB 0.186 69.112 68.868 0.097 0.000 0.946 233 T HN 0.347 nan 8.240 nan 0.000 0.542 234 R N 3.154 123.738 120.500 0.140 0.000 2.795 234 R HA 0.590 4.930 4.340 0.000 0.000 0.275 234 R C -3.271 173.131 176.300 0.171 0.000 0.981 234 R CA -2.503 53.680 56.100 0.139 0.000 0.917 234 R CB 1.459 31.799 30.300 0.067 0.000 1.202 234 R HN 0.274 nan 8.270 nan 0.000 0.469 235 P HA 0.098 nan 4.420 nan 0.000 0.280 235 P C -0.039 177.153 177.300 -0.180 0.000 1.244 235 P CA -0.161 62.813 63.100 -0.210 0.000 0.784 235 P CB 1.725 33.344 31.700 -0.134 0.000 0.913 236 A N 3.302 125.955 122.820 -0.278 0.000 2.016 236 A HA 0.257 4.577 4.320 0.000 0.000 0.217 236 A C 1.684 179.192 177.584 -0.126 0.000 1.162 236 A CA 1.481 53.429 52.037 -0.148 0.000 0.662 236 A CB -1.249 17.660 19.000 -0.153 0.000 0.812 236 A HN 0.696 nan 8.150 nan 0.000 0.450 237 G N -0.210 108.484 108.800 -0.176 0.000 2.195 237 G HA2 -0.232 3.728 3.960 0.000 0.000 0.224 237 G HA3 -0.232 3.728 3.960 0.000 0.000 0.224 237 G C 0.177 175.012 174.900 -0.109 0.000 0.990 237 G CA 0.719 45.748 45.100 -0.118 0.000 0.639 237 G HN 0.850 nan 8.290 nan 0.000 0.514 238 D N -0.495 119.828 120.400 -0.128 0.000 2.538 238 D HA 0.466 5.106 4.640 0.000 0.000 0.231 238 D C 1.606 177.844 176.300 -0.103 0.000 1.229 238 D CA 0.322 54.266 54.000 -0.093 0.000 0.828 238 D CB -0.213 40.545 40.800 -0.070 0.000 1.035 238 D HN 1.505 nan 8.370 nan 0.000 0.495 239 G N 0.001 108.709 108.800 -0.154 0.000 2.217 239 G HA2 -0.277 3.683 3.960 0.000 0.000 0.246 239 G HA3 -0.277 3.683 3.960 0.000 0.000 0.246 239 G C 0.565 175.348 174.900 -0.195 0.000 0.990 239 G CA 0.499 45.527 45.100 -0.119 0.000 0.627 239 G HN 0.817 nan 8.290 nan 0.000 0.522 240 T N -1.550 112.818 114.554 -0.311 0.000 2.910 240 T HA 0.816 5.166 4.350 0.000 0.000 0.279 240 T C -0.117 174.056 174.700 -0.878 0.000 0.989 240 T CA -0.741 61.166 62.100 -0.321 0.000 0.968 240 T CB 2.086 70.887 68.868 -0.112 0.000 1.135 240 T HN 0.415 nan 8.240 nan 0.000 0.562 241 F N -0.379 119.303 119.950 -0.447 0.000 2.611 241 F HA 0.636 5.163 4.527 0.000 0.000 0.324 241 F C 0.296 175.488 175.800 -1.013 0.000 1.061 241 F CA -1.006 56.571 58.000 -0.706 0.000 0.954 241 F CB 2.330 40.870 39.000 -0.767 0.000 1.301 241 F HN 0.563 nan 8.300 nan 0.000 0.482 242 Q N 0.938 120.560 119.800 -0.296 0.000 2.421 242 Q HA 0.661 5.001 4.340 0.000 0.000 0.280 242 Q C -1.477 174.723 176.000 0.333 0.000 1.085 242 Q CA -1.320 54.547 55.803 0.108 0.000 0.807 242 Q CB 3.859 32.726 28.738 0.214 0.000 1.405 242 Q HN 0.544 nan 8.270 nan 0.000 0.419 243 K N 1.277 121.959 120.400 0.469 0.000 2.610 243 K HA 0.473 4.793 4.320 0.000 0.000 0.278 243 K C -2.065 174.641 176.600 0.177 0.000 0.964 243 K CA -0.590 55.828 56.287 0.217 0.000 0.859 243 K CB 1.891 34.542 32.500 0.252 0.000 1.434 243 K HN 0.776 nan 8.250 nan 0.000 0.410 244 W N 0.843 122.060 121.300 -0.139 0.000 3.118 244 W HA 0.808 5.468 4.660 0.000 0.000 0.328 244 W C -1.954 174.431 176.519 -0.223 0.000 1.239 244 W CA -1.051 56.084 57.345 -0.349 0.000 1.176 244 W CB 1.278 30.153 29.460 -0.974 0.000 1.433 244 W HN 0.696 nan 8.180 nan 0.000 0.562 245 A N 1.272 124.299 122.820 0.345 0.000 2.414 245 A HA 0.936 5.256 4.320 0.000 0.000 0.306 245 A C -1.358 176.642 177.584 0.693 0.000 1.054 245 A CA -0.443 51.851 52.037 0.430 0.000 0.724 245 A CB 1.510 20.608 19.000 0.164 0.000 1.267 245 A HN 1.380 nan 8.150 nan 0.000 0.418 246 A N 0.393 123.617 122.820 0.674 0.000 2.469 246 A HA 0.898 5.218 4.320 0.000 0.000 0.299 246 A C -1.206 176.342 177.584 -0.060 0.000 1.098 246 A CA -0.605 51.627 52.037 0.325 0.000 0.737 246 A CB 1.700 20.728 19.000 0.047 0.000 1.312 246 A HN 2.151 nan 8.150 nan 0.000 0.414 247 V N 0.973 120.567 119.914 -0.534 0.000 2.932 247 V HA 0.590 4.710 4.120 0.000 0.000 0.307 247 V C -1.256 174.478 176.094 -0.600 0.000 1.147 247 V CA -0.466 61.404 62.300 -0.717 0.000 0.951 247 V CB 2.194 33.217 31.823 -1.333 0.000 1.031 247 V HN 0.892 nan 8.190 nan 0.000 0.426 248 V N 6.609 126.262 119.914 -0.434 0.000 2.439 248 V HA 0.690 4.810 4.120 0.000 0.000 0.282 248 V C 0.030 175.857 176.094 -0.445 0.000 1.039 248 V CA 0.039 62.116 62.300 -0.372 0.000 0.913 248 V CB 1.395 33.084 31.823 -0.224 0.000 0.983 248 V HN 0.970 nan 8.190 nan 0.000 0.460 249 V N 3.197 122.827 119.914 -0.474 0.000 3.102 249 V HA 0.752 4.872 4.120 0.000 0.000 0.312 249 V C -2.990 172.976 176.094 -0.214 0.000 1.135 249 V CA -3.018 58.997 62.300 -0.474 0.000 1.022 249 V CB 2.243 33.533 31.823 -0.887 0.000 1.056 249 V HN 0.622 nan 8.190 nan 0.000 0.436 250 P HA 0.290 nan 4.420 nan 0.000 0.271 250 P C -0.182 177.126 177.300 0.014 0.000 1.220 250 P CA 0.360 63.459 63.100 -0.002 0.000 0.768 250 P CB 0.651 32.377 31.700 0.044 0.000 0.848 251 S N 2.571 118.291 115.700 0.032 0.000 2.552 251 S HA 0.286 4.756 4.470 0.000 0.000 0.289 251 S C 1.623 176.275 174.600 0.088 0.000 1.304 251 S CA 1.150 59.391 58.200 0.069 0.000 1.063 251 S CB -0.406 62.846 63.200 0.087 0.000 0.848 251 S HN 0.900 nan 8.310 nan 0.000 0.499 252 G N 2.382 111.249 108.800 0.112 0.000 2.234 252 G HA2 -0.210 3.750 3.960 0.000 0.000 0.235 252 G HA3 -0.210 3.750 3.960 0.000 0.000 0.235 252 G C 0.505 175.481 174.900 0.127 0.000 0.997 252 G CA -0.095 45.070 45.100 0.109 0.000 0.623 252 G HN 0.586 nan 8.290 nan 0.000 0.514 253 Q N 0.291 120.176 119.800 0.142 0.000 2.220 253 Q HA 0.312 4.652 4.340 0.000 0.000 0.205 253 Q C 1.740 177.921 176.000 0.300 0.000 0.865 253 Q CA 0.595 56.516 55.803 0.195 0.000 0.960 253 Q CB 0.494 29.359 28.738 0.211 0.000 1.097 253 Q HN 0.671 nan 8.270 nan 0.000 0.493 254 E N 0.801 121.154 120.200 0.255 0.000 2.130 254 E HA -0.194 4.156 4.350 0.000 0.000 0.196 254 E C 1.696 178.545 176.600 0.416 0.000 0.998 254 E CA 1.003 57.590 56.400 0.311 0.000 0.806 254 E CB 0.078 29.983 29.700 0.341 0.000 0.738 254 E HN 0.241 nan 8.360 nan 0.000 0.459 255 Q N 0.111 120.099 119.800 0.313 0.000 2.297 255 Q HA -0.129 4.211 4.340 0.000 0.000 0.208 255 Q C 1.874 177.991 176.000 0.195 0.000 0.981 255 Q CA 1.051 56.995 55.803 0.236 0.000 0.876 255 Q CB -0.102 28.726 28.738 0.151 0.000 0.921 255 Q HN 0.357 nan 8.270 nan 0.000 0.446 256 R N -0.793 119.812 120.500 0.175 0.000 2.235 256 R HA -0.034 4.306 4.340 0.000 0.000 0.213 256 R C 0.063 176.270 176.300 -0.155 0.000 1.059 256 R CA 0.353 56.423 56.100 -0.049 0.000 0.997 256 R CB 0.143 30.294 30.300 -0.248 0.000 0.884 256 R HN 0.149 nan 8.270 nan 0.000 0.462 257 Y N 0.602 121.000 120.300 0.164 0.000 2.323 257 Y HA 0.217 4.767 4.550 0.000 0.000 0.331 257 Y C 0.589 176.723 175.900 0.390 0.000 1.092 257 Y CA -0.740 57.512 58.100 0.254 0.000 1.150 257 Y CB 1.602 40.133 38.460 0.117 0.000 1.200 257 Y HN -0.115 nan 8.280 nan 0.000 0.472 258 T N -0.724 114.170 114.554 0.567 0.000 2.876 258 T HA 0.475 4.825 4.350 0.000 0.000 0.289 258 T C -0.982 173.807 174.700 0.148 0.000 1.014 258 T CA -0.879 61.406 62.100 0.308 0.000 0.986 258 T CB 1.212 70.159 68.868 0.132 0.000 1.021 258 T HN 0.786 nan 8.240 nan 0.000 0.458 259 c N 4.197 122.589 118.600 -0.348 0.000 2.319 259 c HA 0.581 5.151 4.570 0.000 0.000 0.335 259 c C -0.323 173.395 174.090 -0.620 0.000 1.274 259 c CA -0.398 55.466 56.329 -0.776 0.000 1.806 259 c CB -0.822 41.074 42.510 -1.023 0.000 2.329 259 c HN 0.993 nan 8.230 nan 0.000 0.524 260 H N 4.461 123.359 119.070 -0.286 0.000 2.481 260 H HA 0.492 5.048 4.556 0.000 0.000 0.333 260 H C -0.772 174.455 175.328 -0.169 0.000 1.066 260 H CA -0.318 55.634 56.048 -0.160 0.000 1.209 260 H CB 1.769 31.474 29.762 -0.095 0.000 1.445 260 H HN 0.514 nan 8.280 nan 0.000 0.488 261 V N 4.362 124.235 119.914 -0.068 0.000 2.409 261 V HA 0.202 4.322 4.120 0.000 0.000 0.291 261 V C -0.172 175.898 176.094 -0.041 0.000 1.020 261 V CA -0.767 61.482 62.300 -0.086 0.000 0.848 261 V CB 1.701 33.456 31.823 -0.114 0.000 0.990 261 V HN 0.723 nan 8.190 nan 0.000 0.430 262 Q N 3.294 123.068 119.800 -0.044 0.000 2.316 262 Q HA 0.703 5.043 4.340 0.000 0.000 0.264 262 Q C -1.117 174.881 176.000 -0.003 0.000 0.987 262 Q CA -0.625 55.166 55.803 -0.021 0.000 0.852 262 Q CB 2.570 31.288 28.738 -0.034 0.000 1.287 262 Q HN 0.870 nan 8.270 nan 0.000 0.448 263 H N -0.145 118.862 119.070 -0.105 0.000 3.079 263 H HA 0.067 4.623 4.556 0.000 0.000 0.356 263 H C -0.033 175.261 175.328 -0.057 0.000 1.221 263 H CA -0.382 55.596 56.048 -0.117 0.000 1.185 263 H CB 1.652 31.319 29.762 -0.159 0.000 1.882 263 H HN 0.729 nan 8.280 nan 0.000 0.543 264 E N 2.219 122.129 120.200 -0.482 0.000 2.160 264 E HA -0.120 4.230 4.350 0.000 0.000 0.195 264 E C 1.459 178.047 176.600 -0.020 0.000 0.991 264 E CA 1.365 57.618 56.400 -0.244 0.000 0.810 264 E CB -0.271 29.241 29.700 -0.314 0.000 0.742 264 E HN 0.807 nan 8.360 nan 0.000 0.466 265 G N 0.318 109.246 108.800 0.214 0.000 2.848 265 G HA2 0.018 3.978 3.960 0.000 0.000 0.208 265 G HA3 0.018 3.978 3.960 0.000 0.000 0.208 265 G C 0.469 175.484 174.900 0.191 0.000 1.152 265 G CA -0.110 45.170 45.100 0.299 0.000 0.789 265 G HN 0.062 nan 8.290 nan 0.000 0.531 266 L N 0.582 121.896 121.223 0.152 0.000 2.276 266 L HA 0.303 4.643 4.340 0.000 0.000 0.286 266 L C -1.436 175.466 176.870 0.054 0.000 1.024 266 L CA -1.861 53.032 54.840 0.088 0.000 0.826 266 L CB 2.259 44.362 42.059 0.074 0.000 1.211 266 L HN -0.110 nan 8.230 nan 0.000 0.422 267 P HA -0.173 nan 4.420 nan 0.000 0.216 267 P C -0.470 176.844 177.300 0.024 0.000 1.157 267 P CA 1.413 64.532 63.100 0.033 0.000 0.880 267 P CB 0.131 31.851 31.700 0.032 0.000 0.791 268 K N -1.685 118.730 120.400 0.025 0.000 2.426 268 K HA 0.469 4.789 4.320 0.000 0.000 0.251 268 K C -2.950 173.663 176.600 0.023 0.000 0.941 268 K CA -2.470 53.830 56.287 0.021 0.000 0.808 268 K CB 1.523 34.036 32.500 0.021 0.000 1.265 268 K HN -0.223 nan 8.250 nan 0.000 0.432 269 P HA -0.012 nan 4.420 nan 0.000 0.267 269 P C -0.485 176.827 177.300 0.019 0.000 1.200 269 P CA -0.091 63.025 63.100 0.025 0.000 0.772 269 P CB 0.621 32.346 31.700 0.041 0.000 0.855 270 L N 1.906 123.125 121.223 -0.005 0.000 2.357 270 L HA 0.377 4.717 4.340 0.000 0.000 0.273 270 L C 0.815 177.630 176.870 -0.092 0.000 1.080 270 L CA -0.098 54.723 54.840 -0.032 0.000 0.803 270 L CB 0.979 43.017 42.059 -0.036 0.000 1.174 270 L HN 0.351 nan 8.230 nan 0.000 0.443 271 T N 3.381 117.861 114.554 -0.123 0.000 2.840 271 T HA 0.604 4.954 4.350 0.000 0.000 0.287 271 T C -0.600 173.993 174.700 -0.180 0.000 0.991 271 T CA -0.437 61.498 62.100 -0.276 0.000 0.964 271 T CB 1.412 70.152 68.868 -0.213 0.000 0.954 271 T HN 0.123 nan 8.240 nan 0.000 0.438 272 L N 2.865 123.964 121.223 -0.207 0.000 2.334 272 L HA 0.715 5.055 4.340 0.000 0.000 0.276 272 L C 0.161 177.040 176.870 0.015 0.000 1.014 272 L CA -0.598 54.203 54.840 -0.066 0.000 0.815 272 L CB 1.734 43.770 42.059 -0.039 0.000 1.268 272 L HN 0.413 nan 8.230 nan 0.000 0.428 273 R N 1.764 122.325 120.500 0.102 0.000 2.604 273 R HA 0.214 4.554 4.340 0.000 0.000 0.281 273 R C -1.355 175.093 176.300 0.246 0.000 1.020 273 R CA -0.660 55.560 56.100 0.199 0.000 0.899 273 R CB 1.607 31.985 30.300 0.130 0.000 1.205 273 R HN 0.763 nan 8.270 nan 0.000 0.450 274 W N 5.462 126.860 121.300 0.164 0.000 2.223 274 W HA 0.002 4.662 4.660 0.000 0.000 0.334 274 W C -0.146 176.424 176.519 0.084 0.000 1.334 274 W CA 0.392 57.818 57.345 0.134 0.000 1.246 274 W CB 0.593 30.151 29.460 0.163 0.000 1.184 274 W HN 0.715 nan 8.180 nan 0.000 0.563 275 E N 0.000 119.579 120.200 -1.035 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 55.899 56.400 -0.835 0.000 0.976 275 E CB 0.000 29.047 29.700 -1.088 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440