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 2x64_1_C DATA FIRST_RESID -1 DATA SEQUENCE HHMKLYIMPG ACSLADHILL RWSGSSFDLQ FLDHQSMKAP EYLALNPSGA DATA SEQUENCE VPALQVGDWV LTQNAAILNY ITDIAPAERG LSGDGSLKAR AEINRWIAFS DATA SEQUENCE NSDVHPMYWA LFGGTAYLQD PQMIARSQDN ARQKLRVLYQ RADAHLKHHN DATA SEQUENCE WLANGQRSGA DAYLYVTLRW AKKVGVDLSS LDALSAFFER MEADPGVQAA DATA SEQUENCE LQAEGLI 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.398 175.328 0.117 0.000 0.993 -1 H CA 0.000 56.090 56.048 0.069 0.000 1.023 -1 H CB 0.000 29.795 29.762 0.055 0.000 1.292 0 H N 1.245 120.438 119.070 0.205 0.000 2.423 0 H HA 0.207 4.737 4.556 -0.044 0.000 0.297 0 H C 0.450 175.858 175.328 0.132 0.000 1.075 0 H CA 1.496 57.646 56.048 0.169 0.000 1.342 0 H CB 0.269 30.126 29.762 0.157 0.000 1.395 0 H HN 0.070 nan 8.280 nan 0.000 0.530 1 M N 1.446 121.100 119.600 0.090 0.000 2.227 1 M HA 0.310 4.762 4.480 -0.046 0.000 0.335 1 M C -0.951 175.377 176.300 0.047 0.000 1.053 1 M CA -0.397 54.935 55.300 0.054 0.000 0.973 1 M CB 2.314 35.016 32.600 0.170 0.000 1.623 1 M HN 0.010 nan 8.290 nan 0.000 0.434 2 K N 3.302 123.690 120.400 -0.020 0.000 2.376 2 K HA 0.595 4.887 4.320 -0.046 0.000 0.257 2 K C -1.480 175.056 176.600 -0.107 0.000 0.939 2 K CA -0.863 55.361 56.287 -0.105 0.000 0.809 2 K CB 2.734 35.111 32.500 -0.205 0.000 1.121 2 K HN 0.465 nan 8.250 nan 0.000 0.425 3 L N 3.599 124.723 121.223 -0.164 0.000 2.287 3 L HA 0.350 4.662 4.340 -0.046 0.000 0.287 3 L C -1.388 175.293 176.870 -0.315 0.000 1.022 3 L CA -0.426 54.312 54.840 -0.169 0.000 0.814 3 L CB 0.359 42.290 42.059 -0.213 0.000 1.217 3 L HN 0.429 nan 8.230 nan 0.000 0.420 4 Y N 6.378 126.599 120.300 -0.133 0.000 2.486 4 Y HA 0.450 4.982 4.550 -0.030 0.000 0.348 4 Y C 0.406 176.170 175.900 -0.226 0.000 1.000 4 Y CA -0.187 57.819 58.100 -0.156 0.000 1.253 4 Y CB 0.377 38.830 38.460 -0.012 0.000 1.140 4 Y HN 0.546 nan 8.280 nan 0.000 0.526 5 I N 0.851 121.263 120.570 -0.263 0.000 2.846 5 I HA 0.722 4.864 4.170 -0.046 0.000 0.307 5 I C -0.890 175.066 176.117 -0.268 0.000 1.053 5 I CA -1.406 59.718 61.300 -0.293 0.000 1.050 5 I CB 2.541 40.272 38.000 -0.448 0.000 1.239 5 I HN 0.527 nan 8.210 nan 0.000 0.439 6 M N 4.773 124.258 119.600 -0.191 0.000 2.253 6 M HA 0.594 5.046 4.480 -0.046 0.000 0.314 6 M C -2.666 173.582 176.300 -0.087 0.000 1.019 6 M CA -1.818 53.392 55.300 -0.149 0.000 0.932 6 M CB 2.129 34.618 32.600 -0.184 0.000 1.606 6 M HN 0.343 nan 8.290 nan 0.000 0.430 7 P HA 0.129 nan 4.420 nan 0.000 0.261 7 P C 0.522 177.858 177.300 0.060 0.000 1.183 7 P CA 1.309 64.442 63.100 0.055 0.000 0.761 7 P CB 0.431 32.208 31.700 0.130 0.000 0.785 8 G N 1.981 110.834 108.800 0.088 0.000 2.184 8 G HA2 -0.229 3.704 3.960 -0.046 0.000 0.264 8 G HA3 -0.229 3.704 3.960 -0.046 0.000 0.264 8 G C 0.567 175.607 174.900 0.234 0.000 0.975 8 G CA 0.143 45.330 45.100 0.145 0.000 0.642 8 G HN 0.846 nan 8.290 nan 0.000 0.536 9 A N -0.407 122.487 122.820 0.123 0.000 2.267 9 A HA 0.546 4.838 4.320 -0.046 0.000 0.271 9 A C 2.281 180.006 177.584 0.234 0.000 1.131 9 A CA 0.935 53.043 52.037 0.118 0.000 0.818 9 A CB -0.303 18.682 19.000 -0.025 0.000 1.118 9 A HN 1.699 nan 8.150 nan 0.000 0.501 10 C N -0.966 118.505 119.300 0.284 0.000 2.409 10 C HA -0.090 4.342 4.460 -0.046 0.000 0.284 10 C C 2.607 177.569 174.990 -0.047 0.000 1.354 10 C CA 1.013 60.139 59.018 0.179 0.000 1.787 10 C CB -2.197 25.700 27.740 0.262 0.000 1.900 10 C HN 0.935 nan 8.230 nan 0.000 0.520 11 S N 1.728 117.414 115.700 -0.023 0.000 2.440 11 S HA -0.179 4.263 4.470 -0.046 0.000 0.238 11 S C 1.608 176.164 174.600 -0.074 0.000 1.010 11 S CA 1.389 59.545 58.200 -0.074 0.000 0.972 11 S CB -0.797 62.355 63.200 -0.080 0.000 0.774 11 S HN 0.625 nan 8.310 nan 0.000 0.501 12 L N 2.123 123.326 121.223 -0.034 0.000 2.127 12 L HA 0.082 4.394 4.340 -0.046 0.000 0.211 12 L C 2.565 179.376 176.870 -0.099 0.000 1.089 12 L CA 1.484 56.315 54.840 -0.015 0.000 0.757 12 L CB -1.267 40.793 42.059 0.002 0.000 0.899 12 L HN 0.341 nan 8.230 nan 0.000 0.434 13 A N -0.748 121.972 122.820 -0.167 0.000 1.902 13 A HA -0.212 4.080 4.320 -0.046 0.000 0.217 13 A C 1.993 179.436 177.584 -0.235 0.000 1.181 13 A CA 1.902 53.806 52.037 -0.221 0.000 0.623 13 A CB -0.742 18.046 19.000 -0.354 0.000 0.818 13 A HN 0.599 nan 8.150 nan 0.000 0.443 14 D N -1.666 118.612 120.400 -0.203 0.000 2.149 14 D HA -0.141 4.471 4.640 -0.046 0.000 0.201 14 D C 1.704 177.875 176.300 -0.214 0.000 0.972 14 D CA 1.431 55.319 54.000 -0.187 0.000 0.835 14 D CB -0.474 40.233 40.800 -0.156 0.000 0.966 14 D HN 0.801 nan 8.370 nan 0.000 0.476 15 H N 0.886 119.769 119.070 -0.312 0.000 2.293 15 H HA -0.073 4.456 4.556 -0.045 0.000 0.300 15 H C 2.444 177.553 175.328 -0.364 0.000 1.082 15 H CA 0.822 56.666 56.048 -0.341 0.000 1.308 15 H CB 0.088 29.726 29.762 -0.207 0.000 1.375 15 H HN -0.003 nan 8.280 nan 0.000 0.495 16 I N 0.258 120.622 120.570 -0.344 0.000 2.163 16 I HA -0.285 3.857 4.170 -0.046 0.000 0.243 16 I C 2.493 178.137 176.117 -0.788 0.000 1.085 16 I CA 0.839 61.757 61.300 -0.636 0.000 1.347 16 I CB -0.157 37.405 38.000 -0.729 0.000 1.044 16 I HN 0.287 nan 8.210 nan 0.000 0.408 17 L N 0.351 121.230 121.223 -0.572 0.000 2.083 17 L HA -0.167 4.145 4.340 -0.046 0.000 0.209 17 L C 2.283 179.047 176.870 -0.176 0.000 1.083 17 L CA 1.683 56.314 54.840 -0.348 0.000 0.752 17 L CB -0.410 41.536 42.059 -0.189 0.000 0.899 17 L HN 0.140 nan 8.230 nan 0.000 0.433 18 L N -1.033 120.028 121.223 -0.271 0.000 2.042 18 L HA -0.243 4.070 4.340 -0.046 0.000 0.210 18 L C 2.741 179.558 176.870 -0.089 0.000 1.076 18 L CA 1.379 56.030 54.840 -0.315 0.000 0.749 18 L CB -0.414 41.099 42.059 -0.910 0.000 0.893 18 L HN 0.234 nan 8.230 nan 0.000 0.432 19 R N -1.395 119.084 120.500 -0.035 0.000 2.092 19 R HA -0.166 4.146 4.340 -0.046 0.000 0.231 19 R C 2.102 178.541 176.300 0.232 0.000 1.119 19 R CA 1.351 57.552 56.100 0.168 0.000 0.970 19 R CB -0.315 30.055 30.300 0.118 0.000 0.864 19 R HN 0.352 nan 8.270 nan 0.000 0.440 20 W N 0.898 122.176 121.300 -0.036 0.000 2.402 20 W HA -0.071 4.562 4.660 -0.045 0.000 0.286 20 W C 2.521 179.012 176.519 -0.045 0.000 1.221 20 W CA 1.198 58.506 57.345 -0.063 0.000 1.257 20 W CB -0.985 28.414 29.460 -0.103 0.000 1.120 20 W HN 0.151 nan 8.180 nan 0.000 0.551 21 S N -0.652 115.164 115.700 0.194 0.000 2.453 21 S HA 0.153 4.595 4.470 -0.046 0.000 0.231 21 S C 1.861 176.518 174.600 0.096 0.000 1.005 21 S CA 1.135 59.398 58.200 0.105 0.000 0.949 21 S CB -0.413 62.823 63.200 0.059 0.000 0.774 21 S HN 0.487 nan 8.310 nan 0.000 0.510 22 G N 0.459 109.337 108.800 0.130 0.000 2.162 22 G HA2 -0.256 3.676 3.960 -0.046 0.000 0.260 22 G HA3 -0.256 3.676 3.960 -0.046 0.000 0.260 22 G C 0.170 175.158 174.900 0.145 0.000 0.976 22 G CA 0.290 45.465 45.100 0.126 0.000 0.655 22 G HN 0.675 nan 8.290 nan 0.000 0.533 23 S N -0.245 115.560 115.700 0.175 0.000 2.572 23 S HA 0.501 4.943 4.470 -0.046 0.000 0.279 23 S C 0.761 175.556 174.600 0.325 0.000 1.341 23 S CA 0.583 58.908 58.200 0.208 0.000 1.043 23 S CB 1.415 64.721 63.200 0.177 0.000 0.887 23 S HN 0.728 nan 8.310 nan 0.000 0.516 24 S N 2.084 117.932 115.700 0.247 0.000 2.513 24 S HA 0.667 5.109 4.470 -0.046 0.000 0.276 24 S C -0.702 174.074 174.600 0.294 0.000 1.254 24 S CA -0.647 57.663 58.200 0.183 0.000 1.053 24 S CB -0.539 62.734 63.200 0.120 0.000 0.958 24 S HN 0.507 nan 8.310 nan 0.000 0.491 25 F N 1.635 121.617 119.950 0.054 0.000 2.693 25 F HA 0.701 5.199 4.527 -0.048 0.000 0.309 25 F C -1.393 174.399 175.800 -0.013 0.000 1.129 25 F CA -1.244 56.768 58.000 0.020 0.000 0.948 25 F CB 1.103 40.101 39.000 -0.004 0.000 1.315 25 F HN 0.374 nan 8.300 nan 0.000 0.447 26 D N 1.897 122.329 120.400 0.053 0.000 2.502 26 D HA 0.505 5.117 4.640 -0.046 0.000 0.249 26 D C -1.238 175.020 176.300 -0.070 0.000 1.092 26 D CA -0.211 53.743 54.000 -0.077 0.000 0.839 26 D CB 1.851 42.597 40.800 -0.089 0.000 1.264 26 D HN 0.757 nan 8.370 nan 0.000 0.511 27 L N 3.212 124.379 121.223 -0.093 0.000 2.349 27 L HA 0.336 4.648 4.340 -0.046 0.000 0.275 27 L C 0.162 176.908 176.870 -0.206 0.000 1.115 27 L CA -0.396 54.324 54.840 -0.201 0.000 0.820 27 L CB 0.904 42.825 42.059 -0.231 0.000 1.135 27 L HN 0.263 nan 8.230 nan 0.000 0.445 28 Q N 3.847 123.407 119.800 -0.401 0.000 2.339 28 Q HA 0.397 4.709 4.340 -0.046 0.000 0.268 28 Q C -1.062 174.782 176.000 -0.259 0.000 1.027 28 Q CA -0.424 55.169 55.803 -0.350 0.000 0.759 28 Q CB 1.784 30.012 28.738 -0.850 0.000 1.244 28 Q HN 0.318 nan 8.270 nan 0.000 0.464 29 F N 2.372 122.221 119.950 -0.168 0.000 2.427 29 F HA 0.367 4.867 4.527 -0.046 0.000 0.352 29 F C 0.465 176.191 175.800 -0.123 0.000 1.100 29 F CA -0.165 57.759 58.000 -0.127 0.000 1.191 29 F CB 0.609 39.555 39.000 -0.090 0.000 1.128 29 F HN 0.291 nan 8.300 nan 0.000 0.533 30 L N 2.995 124.209 121.223 -0.014 0.000 2.333 30 L HA 0.534 4.846 4.340 -0.046 0.000 0.263 30 L C -0.573 176.242 176.870 -0.092 0.000 1.014 30 L CA -0.943 53.839 54.840 -0.098 0.000 0.820 30 L CB 2.078 43.970 42.059 -0.278 0.000 1.352 30 L HN 0.478 nan 8.230 nan 0.000 0.421 31 D N -1.394 118.947 120.400 -0.099 0.000 2.467 31 D HA 0.256 4.869 4.640 -0.046 0.000 0.245 31 D C 0.412 176.637 176.300 -0.126 0.000 1.038 31 D CA -0.564 53.369 54.000 -0.111 0.000 1.038 31 D CB 1.348 42.131 40.800 -0.028 0.000 1.278 31 D HN 0.508 nan 8.370 nan 0.000 0.564 32 H N 0.121 119.183 119.070 -0.013 0.000 2.521 32 H HA -0.037 4.490 4.556 -0.048 0.000 0.286 32 H C 1.447 176.771 175.328 -0.006 0.000 1.034 32 H CA 1.051 57.091 56.048 -0.013 0.000 1.278 32 H CB 0.662 30.422 29.762 -0.003 0.000 1.386 32 H HN 0.283 nan 8.280 nan 0.000 0.567 33 Q N -0.004 119.853 119.800 0.096 0.000 2.178 33 Q HA -0.014 4.298 4.340 -0.046 0.000 0.195 33 Q C 2.434 178.457 176.000 0.037 0.000 0.960 33 Q CA 1.146 56.985 55.803 0.060 0.000 0.843 33 Q CB -0.472 28.294 28.738 0.048 0.000 0.927 33 Q HN 0.430 nan 8.270 nan 0.000 0.487 34 S N 0.601 116.309 115.700 0.012 0.000 2.447 34 S HA -0.078 4.364 4.470 -0.046 0.000 0.233 34 S C 1.978 176.570 174.600 -0.013 0.000 1.006 34 S CA 0.880 59.081 58.200 0.002 0.000 0.957 34 S CB -0.259 62.936 63.200 -0.009 0.000 0.773 34 S HN 0.191 nan 8.310 nan 0.000 0.507 35 M N 1.311 120.884 119.600 -0.046 0.000 2.175 35 M HA -0.051 4.401 4.480 -0.046 0.000 0.264 35 M C 1.656 178.053 176.300 0.162 0.000 1.063 35 M CA 1.169 56.449 55.300 -0.033 0.000 1.119 35 M CB -0.045 32.535 32.600 -0.033 0.000 1.377 35 M HN 0.264 nan 8.290 nan 0.000 0.415 36 K N -0.206 120.252 120.400 0.096 0.000 2.404 36 K HA 0.382 4.674 4.320 -0.046 0.000 0.194 36 K C 0.466 177.106 176.600 0.067 0.000 1.023 36 K CA 0.406 56.741 56.287 0.080 0.000 1.094 36 K CB -0.678 31.855 32.500 0.054 0.000 0.841 36 K HN 0.503 nan 8.250 nan 0.000 0.523 37 A N 2.083 124.949 122.820 0.077 0.000 2.386 37 A HA 0.405 4.697 4.320 -0.046 0.000 0.248 37 A C -1.510 176.112 177.584 0.063 0.000 1.082 37 A CA -1.226 50.848 52.037 0.062 0.000 0.789 37 A CB 0.166 19.203 19.000 0.062 0.000 1.025 37 A HN 0.079 nan 8.150 nan 0.000 0.490 38 P HA -0.017 nan 4.420 nan 0.000 0.220 38 P C 1.611 178.922 177.300 0.017 0.000 1.148 38 P CA 1.854 64.965 63.100 0.018 0.000 0.803 38 P CB 0.141 31.847 31.700 0.010 0.000 0.782 39 E N -0.677 119.549 120.200 0.044 0.000 2.051 39 E HA -0.254 4.068 4.350 -0.046 0.000 0.192 39 E C 1.928 178.561 176.600 0.054 0.000 0.991 39 E CA 1.376 57.807 56.400 0.051 0.000 0.799 39 E CB -1.911 27.834 29.700 0.075 0.000 0.748 39 E HN 0.345 nan 8.360 nan 0.000 0.449 40 Y N 0.404 120.674 120.300 -0.050 0.000 2.337 40 Y HA 0.155 4.693 4.550 -0.020 0.000 0.293 40 Y C 2.163 177.987 175.900 -0.126 0.000 1.123 40 Y CA 1.066 59.099 58.100 -0.111 0.000 1.201 40 Y CB 0.018 38.432 38.460 -0.076 0.000 1.011 40 Y HN 0.153 nan 8.280 nan 0.000 0.545 41 L N -0.663 120.502 121.223 -0.098 0.000 2.201 41 L HA -0.142 4.170 4.340 -0.046 0.000 0.212 41 L C 2.631 179.387 176.870 -0.190 0.000 1.105 41 L CA 0.925 55.669 54.840 -0.160 0.000 0.775 41 L CB -0.754 41.270 42.059 -0.059 0.000 0.913 41 L HN 0.287 nan 8.230 nan 0.000 0.440 42 A N -0.033 122.696 122.820 -0.151 0.000 1.930 42 A HA -0.173 4.119 4.320 -0.046 0.000 0.217 42 A C 2.235 179.700 177.584 -0.197 0.000 1.175 42 A CA 1.337 53.294 52.037 -0.133 0.000 0.627 42 A CB -0.435 18.516 19.000 -0.082 0.000 0.815 42 A HN 0.341 nan 8.150 nan 0.000 0.443 43 L N -0.957 120.088 121.223 -0.297 0.000 2.068 43 L HA 0.061 4.373 4.340 -0.046 0.000 0.204 43 L C 0.399 176.961 176.870 -0.515 0.000 1.076 43 L CA 1.413 56.010 54.840 -0.405 0.000 0.753 43 L CB 0.072 41.821 42.059 -0.517 0.000 0.910 43 L HN 0.480 nan 8.230 nan 0.000 0.439 44 N N -1.380 116.898 118.700 -0.703 0.000 2.549 44 N HA 0.269 4.981 4.740 -0.046 0.000 0.281 44 N C -2.314 172.941 175.510 -0.425 0.000 1.084 44 N CA -2.083 50.604 53.050 -0.605 0.000 0.862 44 N CB 1.615 39.635 38.487 -0.779 0.000 1.333 44 N HN -0.188 nan 8.380 nan 0.000 0.523 45 P HA 0.006 nan 4.420 nan 0.000 0.223 45 P C 0.680 177.908 177.300 -0.121 0.000 1.151 45 P CA 0.816 63.819 63.100 -0.162 0.000 0.787 45 P CB 0.375 32.003 31.700 -0.120 0.000 0.788 46 S N -0.878 114.749 115.700 -0.122 0.000 2.474 46 S HA 0.099 4.542 4.470 -0.046 0.000 0.235 46 S C 1.599 176.180 174.600 -0.031 0.000 0.997 46 S CA 0.957 59.113 58.200 -0.073 0.000 0.949 46 S CB -1.294 61.866 63.200 -0.066 0.000 0.766 46 S HN 0.359 nan 8.310 nan 0.000 0.517 47 G N 1.420 110.207 108.800 -0.021 0.000 2.323 47 G HA2 -0.046 3.886 3.960 -0.046 0.000 0.292 47 G HA3 -0.046 3.886 3.960 -0.046 0.000 0.292 47 G C -0.102 174.909 174.900 0.184 0.000 1.040 47 G CA 0.229 45.404 45.100 0.125 0.000 0.942 47 G HN 0.921 nan 8.290 nan 0.000 0.506 48 A N -1.314 121.628 122.820 0.204 0.000 2.475 48 A HA 0.980 5.273 4.320 -0.046 0.000 0.301 48 A C 0.141 177.838 177.584 0.188 0.000 1.059 48 A CA -0.067 52.056 52.037 0.144 0.000 0.710 48 A CB 2.008 21.047 19.000 0.064 0.000 1.288 48 A HN 1.866 nan 8.150 nan 0.000 0.408 49 V N -0.454 119.520 119.914 0.099 0.000 2.837 49 V HA 0.836 4.928 4.120 -0.046 0.000 0.310 49 V C -2.423 173.708 176.094 0.061 0.000 1.059 49 V CA -1.919 60.425 62.300 0.074 0.000 1.004 49 V CB 1.011 32.818 31.823 -0.026 0.000 1.045 49 V HN 0.793 nan 8.190 nan 0.000 0.465 50 P HA 0.642 nan 4.420 nan 0.000 0.278 50 P C -0.877 176.451 177.300 0.047 0.000 1.258 50 P CA -0.421 62.695 63.100 0.026 0.000 0.811 50 P CB 1.611 33.294 31.700 -0.030 0.000 1.063 51 A N 1.242 124.112 122.820 0.083 0.000 2.427 51 A HA 0.587 4.879 4.320 -0.046 0.000 0.298 51 A C -1.623 176.002 177.584 0.070 0.000 1.036 51 A CA -0.594 51.456 52.037 0.022 0.000 0.701 51 A CB 1.041 20.036 19.000 -0.009 0.000 1.250 51 A HN 0.493 nan 8.150 nan 0.000 0.412 52 L N 1.604 122.772 121.223 -0.092 0.000 2.319 52 L HA 0.527 4.839 4.340 -0.046 0.000 0.281 52 L C -0.118 176.640 176.870 -0.187 0.000 1.005 52 L CA 0.014 54.797 54.840 -0.096 0.000 0.828 52 L CB 1.605 43.582 42.059 -0.136 0.000 1.227 52 L HN 0.788 nan 8.230 nan 0.000 0.415 53 Q N 3.795 123.576 119.800 -0.032 0.000 2.303 53 Q HA 0.543 4.856 4.340 -0.046 0.000 0.257 53 Q C -1.510 174.438 176.000 -0.088 0.000 0.941 53 Q CA -0.574 55.189 55.803 -0.067 0.000 0.931 53 Q CB 1.360 30.157 28.738 0.099 0.000 1.215 53 Q HN 0.606 nan 8.270 nan 0.000 0.437 54 V N 5.018 124.878 119.914 -0.089 0.000 2.305 54 V HA 0.487 4.580 4.120 -0.046 0.000 0.275 54 V C 0.811 176.820 176.094 -0.142 0.000 1.020 54 V CA 0.250 62.487 62.300 -0.105 0.000 0.811 54 V CB 0.098 32.026 31.823 0.174 0.000 1.031 54 V HN 1.120 nan 8.190 nan 0.000 0.439 55 G N 4.645 113.214 108.800 -0.384 0.000 2.557 55 G HA2 -0.281 3.651 3.960 -0.046 0.000 0.292 55 G HA3 -0.281 3.651 3.960 -0.046 0.000 0.292 55 G C 0.469 175.382 174.900 0.021 0.000 1.162 55 G CA 0.645 45.683 45.100 -0.104 0.000 0.964 55 G HN 0.537 nan 8.290 nan 0.000 0.541 56 D N -0.254 120.199 120.400 0.089 0.000 2.346 56 D HA 0.115 4.727 4.640 -0.046 0.000 0.206 56 D C 0.798 177.167 176.300 0.115 0.000 1.001 56 D CA 0.309 54.361 54.000 0.086 0.000 0.871 56 D CB 0.105 40.958 40.800 0.087 0.000 0.943 56 D HN 0.329 nan 8.370 nan 0.000 0.518 57 W N 2.249 123.508 121.300 -0.068 0.000 2.266 57 W HA 0.290 4.915 4.660 -0.058 0.000 0.317 57 W C -0.655 175.797 176.519 -0.112 0.000 1.310 57 W CA -0.472 56.819 57.345 -0.091 0.000 1.207 57 W CB 0.607 30.007 29.460 -0.100 0.000 1.199 57 W HN -0.413 nan 8.180 nan 0.000 0.544 58 V N 9.069 128.668 119.914 -0.525 0.000 2.334 58 V HA 0.258 4.351 4.120 -0.046 0.000 0.281 58 V C -0.403 175.136 176.094 -0.926 0.000 1.016 58 V CA -1.052 60.880 62.300 -0.612 0.000 0.832 58 V CB 0.727 32.318 31.823 -0.387 0.000 0.999 58 V HN 0.414 nan 8.190 nan 0.000 0.439 59 L N 5.141 125.734 121.223 -1.050 0.000 2.325 59 L HA 0.646 4.959 4.340 -0.046 0.000 0.279 59 L C 1.111 177.723 176.870 -0.431 0.000 1.054 59 L CA 0.856 55.172 54.840 -0.873 0.000 0.804 59 L CB 1.986 43.408 42.059 -1.061 0.000 1.200 59 L HN 0.812 nan 8.230 nan 0.000 0.436 60 T N -0.692 113.701 114.554 -0.269 0.000 2.954 60 T HA 0.250 4.572 4.350 -0.046 0.000 0.252 60 T C 0.546 175.201 174.700 -0.075 0.000 0.983 60 T CA -0.225 61.780 62.100 -0.159 0.000 0.941 60 T CB 0.089 68.867 68.868 -0.150 0.000 1.141 60 T HN 0.488 nan 8.240 nan 0.000 0.500 61 Q N 1.707 121.478 119.800 -0.049 0.000 2.243 61 Q HA 0.398 4.710 4.340 -0.046 0.000 0.252 61 Q C 0.386 176.402 176.000 0.026 0.000 0.909 61 Q CA -0.151 55.657 55.803 0.010 0.000 0.922 61 Q CB 1.621 30.380 28.738 0.035 0.000 1.215 61 Q HN 0.334 nan 8.270 nan 0.000 0.427 62 N N 1.615 120.344 118.700 0.048 0.000 2.091 62 N HA -0.259 4.453 4.740 -0.046 0.000 0.193 62 N C 1.540 177.092 175.510 0.071 0.000 1.021 62 N CA 1.914 54.972 53.050 0.013 0.000 0.862 62 N CB 0.120 38.583 38.487 -0.039 0.000 1.018 62 N HN 0.708 nan 8.380 nan 0.000 0.429 63 A N 0.138 123.050 122.820 0.154 0.000 1.933 63 A HA -0.021 4.272 4.320 -0.046 0.000 0.218 63 A C 2.214 179.877 177.584 0.131 0.000 1.175 63 A CA 1.814 53.955 52.037 0.173 0.000 0.628 63 A CB -0.879 18.222 19.000 0.167 0.000 0.814 63 A HN 0.429 nan 8.150 nan 0.000 0.444 64 A N -0.254 122.629 122.820 0.104 0.000 1.898 64 A HA 0.077 4.369 4.320 -0.046 0.000 0.214 64 A C 2.089 179.751 177.584 0.130 0.000 1.183 64 A CA 1.212 53.316 52.037 0.111 0.000 0.622 64 A CB -0.513 18.532 19.000 0.076 0.000 0.824 64 A HN 0.458 nan 8.150 nan 0.000 0.444 65 I N -0.119 120.495 120.570 0.072 0.000 2.179 65 I HA -0.266 3.876 4.170 -0.046 0.000 0.242 65 I C 2.378 178.563 176.117 0.112 0.000 1.088 65 I CA 1.166 62.509 61.300 0.072 0.000 1.357 65 I CB -0.396 37.594 38.000 -0.017 0.000 1.051 65 I HN 0.268 nan 8.210 nan 0.000 0.409 66 L N 0.382 121.649 121.223 0.075 0.000 2.042 66 L HA -0.236 4.076 4.340 -0.046 0.000 0.210 66 L C 2.373 179.307 176.870 0.106 0.000 1.076 66 L CA 1.338 56.221 54.840 0.073 0.000 0.749 66 L CB -0.742 41.370 42.059 0.088 0.000 0.893 66 L HN 0.358 nan 8.230 nan 0.000 0.432 67 N N -0.799 117.983 118.700 0.137 0.000 2.188 67 N HA -0.224 4.488 4.740 -0.046 0.000 0.184 67 N C 1.831 177.428 175.510 0.145 0.000 1.018 67 N CA 1.238 54.370 53.050 0.137 0.000 0.858 67 N CB -0.170 38.403 38.487 0.143 0.000 0.989 67 N HN 0.307 nan 8.380 nan 0.000 0.426 68 Y N 1.993 122.348 120.300 0.092 0.000 2.145 68 Y HA -0.080 4.448 4.550 -0.038 0.000 0.286 68 Y C 2.241 178.194 175.900 0.089 0.000 1.145 68 Y CA 1.311 59.480 58.100 0.115 0.000 1.148 68 Y CB -0.438 38.119 38.460 0.162 0.000 0.981 68 Y HN -0.052 nan 8.280 nan 0.000 0.507 69 I N -0.669 119.903 120.570 0.003 0.000 2.208 69 I HA -0.362 3.780 4.170 -0.046 0.000 0.245 69 I C 2.223 178.291 176.117 -0.081 0.000 1.097 69 I CA 1.872 63.130 61.300 -0.070 0.000 1.363 69 I CB -0.842 37.151 38.000 -0.012 0.000 1.051 69 I HN 0.201 nan 8.210 nan 0.000 0.413 70 T N 0.105 114.647 114.554 -0.020 0.000 2.684 70 T HA -0.198 4.124 4.350 -0.046 0.000 0.267 70 T C 1.542 176.220 174.700 -0.038 0.000 1.036 70 T CA 1.729 63.830 62.100 0.001 0.000 1.148 70 T CB -0.362 68.533 68.868 0.045 0.000 0.863 70 T HN 0.310 nan 8.240 nan 0.000 0.436 71 D N 1.201 121.558 120.400 -0.071 0.000 2.144 71 D HA -0.057 4.556 4.640 -0.046 0.000 0.199 71 D C 2.046 178.264 176.300 -0.136 0.000 0.984 71 D CA 0.832 54.781 54.000 -0.086 0.000 0.834 71 D CB -0.320 40.438 40.800 -0.070 0.000 0.955 71 D HN 0.614 nan 8.370 nan 0.000 0.465 72 I N -2.095 118.332 120.570 -0.239 0.000 3.226 72 I HA 0.236 4.378 4.170 -0.046 0.000 0.277 72 I C 0.939 177.003 176.117 -0.087 0.000 1.243 72 I CA -0.195 60.987 61.300 -0.196 0.000 1.459 72 I CB -0.059 37.754 38.000 -0.311 0.000 1.093 72 I HN -0.238 nan 8.210 nan 0.000 0.453 73 A N 2.778 125.559 122.820 -0.065 0.000 2.477 73 A HA 0.449 4.741 4.320 -0.046 0.000 0.246 73 A C -2.190 175.386 177.584 -0.013 0.000 1.078 73 A CA -0.965 51.060 52.037 -0.020 0.000 0.770 73 A CB -0.816 18.183 19.000 -0.002 0.000 1.011 73 A HN 0.192 nan 8.150 nan 0.000 0.494 74 P HA 0.221 nan 4.420 nan 0.000 0.268 74 P C 0.906 178.202 177.300 -0.007 0.000 1.204 74 P CA 0.483 63.581 63.100 -0.003 0.000 0.768 74 P CB 0.847 32.548 31.700 0.002 0.000 0.842 75 A N 3.130 125.945 122.820 -0.008 0.000 1.997 75 A HA -0.268 4.024 4.320 -0.046 0.000 0.221 75 A C 2.200 179.774 177.584 -0.017 0.000 1.172 75 A CA 2.392 54.423 52.037 -0.010 0.000 0.645 75 A CB -1.704 17.292 19.000 -0.007 0.000 0.813 75 A HN 0.595 nan 8.150 nan 0.000 0.454 76 E N -0.184 120.006 120.200 -0.017 0.000 2.265 76 E HA -0.191 4.131 4.350 -0.046 0.000 0.196 76 E C 1.942 178.519 176.600 -0.037 0.000 0.996 76 E CA 1.258 57.644 56.400 -0.024 0.000 0.832 76 E CB -0.631 29.058 29.700 -0.018 0.000 0.756 76 E HN 0.574 nan 8.360 nan 0.000 0.491 77 R N -1.060 119.419 120.500 -0.034 0.000 2.235 77 R HA 0.051 4.364 4.340 -0.046 0.000 0.213 77 R C 1.837 178.085 176.300 -0.086 0.000 1.059 77 R CA 0.696 56.766 56.100 -0.050 0.000 0.997 77 R CB -0.528 29.763 30.300 -0.016 0.000 0.884 77 R HN 0.690 nan 8.270 nan 0.000 0.462 78 G N 1.480 110.238 108.800 -0.069 0.000 2.273 78 G HA2 -0.249 3.683 3.960 -0.046 0.000 0.280 78 G HA3 -0.249 3.683 3.960 -0.046 0.000 0.280 78 G C 0.541 175.387 174.900 -0.089 0.000 1.047 78 G CA 0.355 45.405 45.100 -0.082 0.000 0.869 78 G HN 0.352 nan 8.290 nan 0.000 0.502 79 L N 0.222 121.418 121.223 -0.044 0.000 2.592 79 L HA 0.203 4.516 4.340 -0.046 0.000 0.227 79 L C 2.120 179.003 176.870 0.021 0.000 1.127 79 L CA 1.064 55.899 54.840 -0.007 0.000 0.884 79 L CB 0.285 42.370 42.059 0.044 0.000 1.065 79 L HN 0.459 nan 8.230 nan 0.000 0.457 80 S N -1.703 114.005 115.700 0.012 0.000 2.650 80 S HA 0.457 4.900 4.470 -0.046 0.000 0.240 80 S C 1.076 175.694 174.600 0.030 0.000 1.007 80 S CA 0.059 58.277 58.200 0.029 0.000 0.984 80 S CB 0.649 63.863 63.200 0.024 0.000 0.910 80 S HN 0.435 nan 8.310 nan 0.000 0.509 81 G N 3.564 112.374 108.800 0.017 0.000 2.556 81 G HA2 -0.407 3.526 3.960 -0.046 0.000 0.283 81 G HA3 -0.407 3.526 3.960 -0.046 0.000 0.283 81 G C 0.248 175.158 174.900 0.017 0.000 1.177 81 G CA 0.592 45.705 45.100 0.022 0.000 0.978 81 G HN 0.688 nan 8.290 nan 0.000 0.554 82 D N 1.092 121.508 120.400 0.026 0.000 2.363 82 D HA 0.375 4.987 4.640 -0.046 0.000 0.226 82 D C 1.904 178.216 176.300 0.020 0.000 1.020 82 D CA 1.401 55.414 54.000 0.021 0.000 0.892 82 D CB -0.469 40.346 40.800 0.025 0.000 0.900 82 D HN 2.214 nan 8.370 nan 0.000 0.531 83 G N 0.035 108.849 108.800 0.024 0.000 2.179 83 G HA2 -0.311 3.621 3.960 -0.046 0.000 0.260 83 G HA3 -0.311 3.621 3.960 -0.046 0.000 0.260 83 G C 0.503 175.419 174.900 0.027 0.000 0.977 83 G CA 0.599 45.713 45.100 0.024 0.000 0.641 83 G HN 0.847 nan 8.290 nan 0.000 0.533 84 S N -0.678 115.040 115.700 0.030 0.000 2.617 84 S HA 0.611 5.053 4.470 -0.046 0.000 0.259 84 S C 1.545 176.166 174.600 0.035 0.000 1.301 84 S CA 0.007 58.225 58.200 0.030 0.000 0.984 84 S CB 1.100 64.319 63.200 0.031 0.000 0.954 84 S HN 0.354 nan 8.310 nan 0.000 0.572 85 L N 1.106 122.348 121.223 0.033 0.000 2.046 85 L HA 0.033 4.345 4.340 -0.046 0.000 0.208 85 L C 2.682 179.575 176.870 0.039 0.000 1.077 85 L CA 1.909 56.769 54.840 0.034 0.000 0.747 85 L CB -1.127 40.949 42.059 0.028 0.000 0.896 85 L HN 0.912 nan 8.230 nan 0.000 0.432 86 K N -0.689 119.734 120.400 0.040 0.000 2.057 86 K HA -0.170 4.122 4.320 -0.046 0.000 0.207 86 K C 2.053 178.689 176.600 0.059 0.000 1.049 86 K CA 1.315 57.630 56.287 0.046 0.000 0.931 86 K CB -0.077 32.450 32.500 0.045 0.000 0.714 86 K HN 0.281 nan 8.250 nan 0.000 0.440 87 A N 1.474 124.330 122.820 0.059 0.000 1.902 87 A HA -0.127 4.165 4.320 -0.046 0.000 0.217 87 A C 2.036 179.667 177.584 0.078 0.000 1.181 87 A CA 1.153 53.232 52.037 0.070 0.000 0.623 87 A CB -0.375 18.659 19.000 0.057 0.000 0.818 87 A HN 0.209 nan 8.150 nan 0.000 0.443 88 R N -0.281 120.258 120.500 0.066 0.000 2.115 88 R HA 0.043 4.355 4.340 -0.046 0.000 0.226 88 R C 2.308 178.654 176.300 0.076 0.000 1.100 88 R CA 1.286 57.428 56.100 0.071 0.000 0.980 88 R CB -1.278 29.057 30.300 0.059 0.000 0.875 88 R HN 0.529 nan 8.270 nan 0.000 0.445 89 A N 1.326 124.185 122.820 0.065 0.000 1.930 89 A HA -0.110 4.182 4.320 -0.046 0.000 0.217 89 A C 1.947 179.569 177.584 0.064 0.000 1.175 89 A CA 1.061 53.130 52.037 0.053 0.000 0.627 89 A CB -0.138 18.884 19.000 0.037 0.000 0.815 89 A HN 0.120 nan 8.150 nan 0.000 0.443 90 E N 0.064 120.323 120.200 0.098 0.000 2.072 90 E HA -0.126 4.196 4.350 -0.046 0.000 0.191 90 E C 1.966 178.712 176.600 0.243 0.000 0.985 90 E CA 1.030 57.528 56.400 0.163 0.000 0.801 90 E CB -0.382 29.424 29.700 0.176 0.000 0.750 90 E HN 0.731 nan 8.360 nan 0.000 0.452 91 I N 1.674 122.362 120.570 0.195 0.000 2.179 91 I HA -0.271 3.872 4.170 -0.046 0.000 0.242 91 I C 2.021 178.261 176.117 0.204 0.000 1.088 91 I CA 0.865 62.294 61.300 0.215 0.000 1.357 91 I CB -0.322 37.776 38.000 0.162 0.000 1.051 91 I HN 0.014 nan 8.210 nan 0.000 0.409 92 N N 1.136 119.919 118.700 0.137 0.000 2.104 92 N HA -0.214 4.498 4.740 -0.046 0.000 0.190 92 N C 1.876 177.424 175.510 0.064 0.000 1.024 92 N CA 1.463 54.575 53.050 0.104 0.000 0.853 92 N CB -0.481 38.050 38.487 0.074 0.000 1.008 92 N HN 0.461 nan 8.380 nan 0.000 0.424 93 R N -0.442 120.056 120.500 -0.004 0.000 2.081 93 R HA -0.104 4.209 4.340 -0.046 0.000 0.235 93 R C 1.747 177.900 176.300 -0.246 0.000 1.131 93 R CA 1.356 57.353 56.100 -0.171 0.000 0.960 93 R CB -0.859 29.266 30.300 -0.291 0.000 0.856 93 R HN 0.253 nan 8.270 nan 0.000 0.436 94 W N 1.023 122.337 121.300 0.023 0.000 2.476 94 W HA 0.209 4.841 4.660 -0.047 0.000 0.281 94 W C 2.118 178.718 176.519 0.134 0.000 1.230 94 W CA 0.074 57.448 57.345 0.047 0.000 1.287 94 W CB 0.024 29.480 29.460 -0.007 0.000 1.108 94 W HN -0.034 nan 8.180 nan 0.000 0.567 95 I N 0.155 120.905 120.570 0.301 0.000 2.252 95 I HA -0.285 3.857 4.170 -0.046 0.000 0.245 95 I C 2.564 178.760 176.117 0.133 0.000 1.102 95 I CA 1.414 62.870 61.300 0.261 0.000 1.385 95 I CB -0.820 37.341 38.000 0.268 0.000 1.064 95 I HN -0.053 nan 8.210 nan 0.000 0.414 96 A N 0.505 123.379 122.820 0.091 0.000 1.972 96 A HA -0.247 4.046 4.320 -0.046 0.000 0.219 96 A C 2.192 179.764 177.584 -0.020 0.000 1.169 96 A CA 1.216 53.267 52.037 0.023 0.000 0.635 96 A CB -0.883 18.117 19.000 0.000 0.000 0.810 96 A HN 0.477 nan 8.150 nan 0.000 0.446 97 F N 1.204 121.063 119.950 -0.151 0.000 2.102 97 F HA -0.160 4.339 4.527 -0.046 0.000 0.298 97 F C 2.481 178.193 175.800 -0.147 0.000 1.105 97 F CA 2.066 59.964 58.000 -0.170 0.000 1.239 97 F CB -0.434 38.455 39.000 -0.184 0.000 0.991 97 F HN 0.182 nan 8.300 nan 0.000 0.474 98 S N 0.123 115.669 115.700 -0.257 0.000 2.371 98 S HA -0.166 4.276 4.470 -0.046 0.000 0.224 98 S C 1.961 176.170 174.600 -0.651 0.000 1.029 98 S CA 1.055 58.912 58.200 -0.573 0.000 0.978 98 S CB -0.648 62.120 63.200 -0.720 0.000 0.833 98 S HN 0.552 nan 8.310 nan 0.000 0.466 99 N N 0.805 119.184 118.700 -0.535 0.000 2.106 99 N HA -0.108 4.604 4.740 -0.046 0.000 0.188 99 N C 1.578 177.052 175.510 -0.060 0.000 1.029 99 N CA 1.701 54.671 53.050 -0.132 0.000 0.848 99 N CB 0.035 38.593 38.487 0.118 0.000 1.007 99 N HN 0.498 nan 8.380 nan 0.000 0.423 100 S N -1.819 113.807 115.700 -0.123 0.000 2.526 100 S HA 0.170 4.612 4.470 -0.046 0.000 0.220 100 S C 0.721 175.196 174.600 -0.209 0.000 1.017 100 S CA -0.274 57.846 58.200 -0.134 0.000 0.930 100 S CB 0.579 63.732 63.200 -0.077 0.000 0.856 100 S HN 0.172 nan 8.310 nan 0.000 0.497 101 D N 1.483 121.713 120.400 -0.284 0.000 2.725 101 D HA 0.222 4.834 4.640 -0.046 0.000 0.269 101 D C 2.031 178.087 176.300 -0.407 0.000 1.018 101 D CA 0.624 54.417 54.000 -0.345 0.000 0.956 101 D CB -0.141 40.437 40.800 -0.370 0.000 1.141 101 D HN 0.245 nan 8.370 nan 0.000 0.478 102 V N 1.071 120.686 119.914 -0.499 0.000 2.256 102 V HA -0.184 3.908 4.120 -0.046 0.000 0.240 102 V C 2.399 178.506 176.094 0.020 0.000 1.036 102 V CA 1.639 63.720 62.300 -0.364 0.000 1.008 102 V CB -0.766 30.770 31.823 -0.479 0.000 0.648 102 V HN 0.281 nan 8.190 nan 0.000 0.453 103 H N 1.153 120.227 119.070 0.007 0.000 2.289 103 H HA -0.176 4.352 4.556 -0.046 0.000 0.294 103 H C -0.341 174.944 175.328 -0.072 0.000 1.095 103 H CA 2.317 58.508 56.048 0.238 0.000 1.256 103 H CB -0.739 29.190 29.762 0.278 0.000 1.359 103 H HN 0.368 nan 8.280 nan 0.000 0.487 104 P HA -0.118 nan 4.420 nan 0.000 0.223 104 P C 1.276 178.026 177.300 -0.918 0.000 1.151 104 P CA 0.938 63.202 63.100 -1.392 0.000 0.787 104 P CB -0.048 30.805 31.700 -1.412 0.000 0.788 105 M N -2.063 117.293 119.600 -0.407 0.000 2.460 105 M HA -0.058 4.394 4.480 -0.046 0.000 0.263 105 M C 1.059 177.254 176.300 -0.175 0.000 1.071 105 M CA 1.392 56.524 55.300 -0.279 0.000 1.096 105 M CB -1.107 31.308 32.600 -0.309 0.000 1.408 105 M HN -0.107 nan 8.290 nan 0.000 0.463 106 Y N -2.263 118.063 120.300 0.044 0.000 2.544 106 Y HA -0.132 4.390 4.550 -0.047 0.000 0.286 106 Y C 1.404 177.561 175.900 0.428 0.000 1.141 106 Y CA 0.500 58.773 58.100 0.288 0.000 1.299 106 Y CB -0.356 38.359 38.460 0.426 0.000 1.030 106 Y HN 0.255 nan 8.280 nan 0.000 0.543 107 W N -0.050 121.428 121.300 0.297 0.000 2.318 107 W HA -0.254 4.379 4.660 -0.046 0.000 0.313 107 W C 2.528 179.153 176.519 0.176 0.000 1.221 107 W CA 1.423 58.897 57.345 0.215 0.000 1.266 107 W CB -1.442 28.098 29.460 0.134 0.000 1.150 107 W HN 0.046 nan 8.180 nan 0.000 0.496 108 A N -0.458 122.559 122.820 0.329 0.000 2.067 108 A HA -0.069 4.223 4.320 -0.046 0.000 0.219 108 A C 2.047 179.690 177.584 0.099 0.000 1.158 108 A CA 1.225 53.364 52.037 0.169 0.000 0.661 108 A CB -0.825 18.235 19.000 0.099 0.000 0.801 108 A HN 0.284 nan 8.150 nan 0.000 0.452 109 L N -2.487 118.808 121.223 0.120 0.000 2.567 109 L HA 0.193 4.505 4.340 -0.046 0.000 0.225 109 L C 0.308 176.990 176.870 -0.313 0.000 1.119 109 L CA 0.187 54.992 54.840 -0.058 0.000 0.871 109 L CB 0.130 42.180 42.059 -0.016 0.000 1.036 109 L HN 0.333 nan 8.230 nan 0.000 0.459 110 F N -0.398 119.624 119.950 0.120 0.000 2.841 110 F HA 0.397 4.897 4.527 -0.044 0.000 0.358 110 F C 1.330 177.147 175.800 0.027 0.000 1.261 110 F CA -0.245 57.790 58.000 0.058 0.000 1.233 110 F CB 0.677 39.698 39.000 0.035 0.000 1.008 110 F HN 0.009 nan 8.300 nan 0.000 0.507 111 G N 0.131 108.991 108.800 0.099 0.000 2.148 111 G HA2 -0.310 3.622 3.960 -0.046 0.000 0.254 111 G HA3 -0.310 3.622 3.960 -0.046 0.000 0.254 111 G C 1.474 176.417 174.900 0.071 0.000 0.981 111 G CA 0.269 45.401 45.100 0.054 0.000 0.670 111 G HN 0.702 nan 8.290 nan 0.000 0.528 112 G N -0.135 108.741 108.800 0.128 0.000 2.471 112 G HA2 0.167 4.099 3.960 -0.046 0.000 0.219 112 G HA3 0.167 4.099 3.960 -0.046 0.000 0.219 112 G C 1.498 176.524 174.900 0.210 0.000 1.125 112 G CA 2.064 47.253 45.100 0.149 0.000 0.775 112 G HN 1.526 nan 8.290 nan 0.000 0.548 113 T N -2.611 111.992 114.554 0.081 0.000 3.176 113 T HA 0.602 4.924 4.350 -0.046 0.000 0.263 113 T C 2.051 176.522 174.700 -0.383 0.000 1.021 113 T CA 0.787 62.780 62.100 -0.178 0.000 0.905 113 T CB 0.845 69.625 68.868 -0.147 0.000 1.057 113 T HN 0.188 nan 8.240 nan 0.000 0.558 114 A N 1.835 124.574 122.820 -0.136 0.000 1.978 114 A HA -0.050 4.242 4.320 -0.046 0.000 0.220 114 A C 1.954 179.458 177.584 -0.133 0.000 1.170 114 A CA 1.523 53.496 52.037 -0.107 0.000 0.636 114 A CB -1.186 17.803 19.000 -0.019 0.000 0.810 114 A HN 0.900 nan 8.150 nan 0.000 0.448 115 Y N -0.853 119.442 120.300 -0.009 0.000 2.384 115 Y HA -0.089 4.434 4.550 -0.046 0.000 0.289 115 Y C 1.601 177.497 175.900 -0.005 0.000 1.152 115 Y CA 1.065 59.159 58.100 -0.010 0.000 1.258 115 Y CB -0.846 37.606 38.460 -0.013 0.000 0.979 115 Y HN 0.165 nan 8.280 nan 0.000 0.549 116 L N 0.239 121.071 121.223 -0.653 0.000 2.131 116 L HA -0.242 4.070 4.340 -0.046 0.000 0.210 116 L C 2.561 179.346 176.870 -0.142 0.000 1.092 116 L CA 1.960 56.580 54.840 -0.367 0.000 0.759 116 L CB -1.104 40.707 42.059 -0.413 0.000 0.903 116 L HN 0.594 nan 8.230 nan 0.000 0.435 117 Q N -0.563 119.163 119.800 -0.123 0.000 2.384 117 Q HA -0.412 3.900 4.340 -0.046 0.000 0.179 117 Q C 0.736 176.701 176.000 -0.057 0.000 2.853 117 Q CA 1.824 57.590 55.803 -0.062 0.000 0.358 117 Q CB -2.384 26.339 28.738 -0.024 0.000 0.345 117 Q HN 0.610 nan 8.270 nan 0.000 0.478 118 D N 1.760 122.125 120.400 -0.059 0.000 2.412 118 D HA 0.352 4.964 4.640 -0.046 0.000 0.257 118 D C -1.157 175.111 176.300 -0.053 0.000 1.217 118 D CA -0.616 53.356 54.000 -0.047 0.000 0.897 118 D CB 1.190 41.966 40.800 -0.040 0.000 1.132 118 D HN 0.403 nan 8.370 nan 0.000 0.493 119 P HA -0.195 nan 4.420 nan 0.000 0.216 119 P C 1.114 178.390 177.300 -0.040 0.000 1.150 119 P CA 0.962 64.038 63.100 -0.041 0.000 0.837 119 P CB 0.104 31.786 31.700 -0.030 0.000 0.786 120 Q N -1.080 118.700 119.800 -0.033 0.000 2.084 120 Q HA -0.150 4.162 4.340 -0.046 0.000 0.202 120 Q C 1.948 177.927 176.000 -0.035 0.000 0.978 120 Q CA 1.617 57.402 55.803 -0.029 0.000 0.844 120 Q CB -0.337 28.388 28.738 -0.022 0.000 0.898 120 Q HN 0.063 nan 8.270 nan 0.000 0.426 121 M N 0.105 119.679 119.600 -0.044 0.000 2.132 121 M HA -0.113 4.339 4.480 -0.046 0.000 0.263 121 M C 2.192 178.450 176.300 -0.071 0.000 1.065 121 M CA 1.188 56.456 55.300 -0.053 0.000 1.122 121 M CB -0.701 31.864 32.600 -0.059 0.000 1.365 121 M HN 0.311 nan 8.290 nan 0.000 0.411 122 I N 0.300 120.818 120.570 -0.086 0.000 2.163 122 I HA -0.274 3.868 4.170 -0.046 0.000 0.243 122 I C 2.631 178.711 176.117 -0.062 0.000 1.085 122 I CA 1.336 62.579 61.300 -0.094 0.000 1.347 122 I CB -0.641 37.300 38.000 -0.099 0.000 1.044 122 I HN 0.215 nan 8.210 nan 0.000 0.408 123 A N 0.978 123.769 122.820 -0.048 0.000 1.902 123 A HA -0.249 4.043 4.320 -0.046 0.000 0.217 123 A C 2.685 180.250 177.584 -0.031 0.000 1.181 123 A CA 2.443 54.458 52.037 -0.037 0.000 0.623 123 A CB -1.009 17.973 19.000 -0.030 0.000 0.818 123 A HN 0.421 nan 8.150 nan 0.000 0.443 124 R N 0.234 120.716 120.500 -0.030 0.000 2.096 124 R HA -0.118 4.194 4.340 -0.046 0.000 0.235 124 R C 2.567 178.854 176.300 -0.021 0.000 1.127 124 R CA 2.418 58.505 56.100 -0.023 0.000 0.968 124 R CB -1.907 28.381 30.300 -0.020 0.000 0.861 124 R HN 1.053 nan 8.270 nan 0.000 0.440 125 S N 0.270 115.954 115.700 -0.026 0.000 2.383 125 S HA -0.235 4.207 4.470 -0.046 0.000 0.227 125 S C 2.172 176.763 174.600 -0.014 0.000 1.026 125 S CA 1.510 59.701 58.200 -0.016 0.000 0.981 125 S CB -0.178 63.007 63.200 -0.024 0.000 0.818 125 S HN 0.747 nan 8.310 nan 0.000 0.472 126 Q N 0.840 120.626 119.800 -0.023 0.000 2.083 126 Q HA -0.059 4.253 4.340 -0.046 0.000 0.198 126 Q C 1.741 177.724 176.000 -0.028 0.000 0.969 126 Q CA 1.451 57.238 55.803 -0.027 0.000 0.838 126 Q CB -0.193 28.524 28.738 -0.035 0.000 0.900 126 Q HN 0.551 nan 8.270 nan 0.000 0.436 127 D N 0.427 120.812 120.400 -0.024 0.000 2.117 127 D HA -0.158 4.454 4.640 -0.046 0.000 0.197 127 D C 1.530 177.816 176.300 -0.024 0.000 0.987 127 D CA 1.132 55.120 54.000 -0.021 0.000 0.829 127 D CB -0.339 40.451 40.800 -0.017 0.000 0.961 127 D HN 0.178 nan 8.370 nan 0.000 0.460 128 N N 0.651 119.338 118.700 -0.023 0.000 2.069 128 N HA -0.158 4.554 4.740 -0.046 0.000 0.191 128 N C 1.662 177.146 175.510 -0.044 0.000 1.031 128 N CA 1.931 54.965 53.050 -0.026 0.000 0.852 128 N CB -0.123 38.354 38.487 -0.016 0.000 1.018 128 N HN 0.072 nan 8.380 nan 0.000 0.423 129 A N 0.602 123.392 122.820 -0.050 0.000 1.908 129 A HA -0.128 4.164 4.320 -0.046 0.000 0.218 129 A C 2.235 179.745 177.584 -0.123 0.000 1.181 129 A CA 1.359 53.342 52.037 -0.091 0.000 0.627 129 A CB -0.558 18.398 19.000 -0.072 0.000 0.818 129 A HN 0.363 nan 8.150 nan 0.000 0.445 130 R N -0.782 119.671 120.500 -0.079 0.000 2.092 130 R HA -0.141 4.171 4.340 -0.046 0.000 0.231 130 R C 2.479 178.759 176.300 -0.034 0.000 1.119 130 R CA 1.690 57.759 56.100 -0.052 0.000 0.970 130 R CB -0.308 29.980 30.300 -0.019 0.000 0.864 130 R HN 0.699 nan 8.270 nan 0.000 0.440 131 Q N 0.271 120.051 119.800 -0.033 0.000 2.079 131 Q HA -0.100 4.212 4.340 -0.046 0.000 0.200 131 Q C 1.965 177.944 176.000 -0.035 0.000 0.974 131 Q CA 1.142 56.932 55.803 -0.021 0.000 0.840 131 Q CB 0.118 28.845 28.738 -0.018 0.000 0.898 131 Q HN 0.120 nan 8.270 nan 0.000 0.430 132 K N 0.542 120.903 120.400 -0.065 0.000 2.097 132 K HA -0.072 4.220 4.320 -0.046 0.000 0.205 132 K C 2.072 178.593 176.600 -0.131 0.000 1.050 132 K CA 0.831 57.065 56.287 -0.089 0.000 0.938 132 K CB -0.125 32.312 32.500 -0.106 0.000 0.718 132 K HN 0.251 nan 8.250 nan 0.000 0.442 133 L N 0.535 121.658 121.223 -0.167 0.000 2.093 133 L HA -0.140 4.173 4.340 -0.046 0.000 0.208 133 L C 2.686 179.502 176.870 -0.090 0.000 1.085 133 L CA 0.872 55.563 54.840 -0.248 0.000 0.755 133 L CB -0.311 41.583 42.059 -0.275 0.000 0.904 133 L HN 0.078 nan 8.230 nan 0.000 0.435 134 R N 0.184 120.705 120.500 0.036 0.000 2.083 134 R HA -0.155 4.157 4.340 -0.046 0.000 0.237 134 R C 2.014 178.371 176.300 0.095 0.000 1.137 134 R CA 1.908 58.077 56.100 0.115 0.000 0.951 134 R CB -0.877 29.464 30.300 0.069 0.000 0.851 134 R HN 0.108 nan 8.270 nan 0.000 0.434 135 V N 0.852 120.786 119.914 0.033 0.000 2.295 135 V HA -0.233 3.859 4.120 -0.046 0.000 0.246 135 V C 2.386 178.515 176.094 0.059 0.000 1.049 135 V CA 2.015 64.337 62.300 0.036 0.000 1.024 135 V CB -0.500 31.327 31.823 0.008 0.000 0.648 135 V HN 0.315 nan 8.190 nan 0.000 0.447 136 L N -1.587 119.635 121.223 -0.002 0.000 2.046 136 L HA -0.186 4.126 4.340 -0.046 0.000 0.208 136 L C 2.529 179.520 176.870 0.201 0.000 1.077 136 L CA 1.669 56.536 54.840 0.045 0.000 0.747 136 L CB -0.615 41.295 42.059 -0.248 0.000 0.896 136 L HN 0.301 nan 8.230 nan 0.000 0.432 137 Y N -0.015 120.399 120.300 0.190 0.000 2.373 137 Y HA -0.168 4.354 4.550 -0.047 0.000 0.293 137 Y C 2.677 178.654 175.900 0.128 0.000 1.129 137 Y CA 0.643 58.849 58.100 0.176 0.000 1.226 137 Y CB -0.511 38.020 38.460 0.117 0.000 1.000 137 Y HN 0.239 nan 8.280 nan 0.000 0.549 138 Q N -0.423 119.520 119.800 0.239 0.000 2.119 138 Q HA -0.178 4.134 4.340 -0.046 0.000 0.201 138 Q C 2.343 178.427 176.000 0.140 0.000 0.972 138 Q CA 1.085 56.980 55.803 0.152 0.000 0.847 138 Q CB -0.111 28.692 28.738 0.109 0.000 0.903 138 Q HN 0.388 nan 8.270 nan 0.000 0.433 139 R N 0.283 120.877 120.500 0.158 0.000 2.070 139 R HA -0.138 4.174 4.340 -0.046 0.000 0.233 139 R C 2.189 178.571 176.300 0.136 0.000 1.137 139 R CA 1.343 57.524 56.100 0.136 0.000 0.945 139 R CB -0.244 30.137 30.300 0.136 0.000 0.845 139 R HN 0.229 nan 8.270 nan 0.000 0.430 140 A N 0.525 123.440 122.820 0.158 0.000 1.902 140 A HA -0.232 4.060 4.320 -0.046 0.000 0.217 140 A C 1.790 179.393 177.584 0.032 0.000 1.181 140 A CA 2.024 54.103 52.037 0.071 0.000 0.623 140 A CB -0.696 18.444 19.000 0.234 0.000 0.818 140 A HN 0.546 nan 8.150 nan 0.000 0.443 141 D N -0.424 120.024 120.400 0.081 0.000 2.117 141 D HA -0.011 4.601 4.640 -0.046 0.000 0.198 141 D C 2.002 178.310 176.300 0.014 0.000 0.982 141 D CA 1.516 55.535 54.000 0.030 0.000 0.828 141 D CB -0.175 40.657 40.800 0.054 0.000 0.967 141 D HN 0.336 nan 8.370 nan 0.000 0.464 142 A N -0.731 122.128 122.820 0.066 0.000 1.933 142 A HA -0.197 4.095 4.320 -0.046 0.000 0.218 142 A C 2.100 179.757 177.584 0.122 0.000 1.175 142 A CA 1.973 54.060 52.037 0.083 0.000 0.628 142 A CB -1.059 18.011 19.000 0.117 0.000 0.814 142 A HN 0.507 nan 8.150 nan 0.000 0.444 143 H N -0.271 118.821 119.070 0.037 0.000 2.357 143 H HA 0.087 4.615 4.556 -0.046 0.000 0.301 143 H C 1.601 176.952 175.328 0.038 0.000 1.082 143 H CA 1.746 57.823 56.048 0.048 0.000 1.342 143 H CB -0.218 29.471 29.762 -0.122 0.000 1.389 143 H HN 0.347 nan 8.280 nan 0.000 0.511 144 L N 0.162 121.308 121.223 -0.128 0.000 2.465 144 L HA -0.064 4.248 4.340 -0.046 0.000 0.224 144 L C 2.263 178.998 176.870 -0.225 0.000 1.145 144 L CA 0.715 55.430 54.840 -0.207 0.000 0.834 144 L CB -0.177 41.758 42.059 -0.207 0.000 0.944 144 L HN 0.241 nan 8.230 nan 0.000 0.451 145 K N -0.645 119.597 120.400 -0.264 0.000 2.147 145 K HA -0.103 4.189 4.320 -0.046 0.000 0.205 145 K C 1.182 177.361 176.600 -0.702 0.000 1.049 145 K CA 0.952 56.951 56.287 -0.480 0.000 0.936 145 K CB 0.036 32.174 32.500 -0.603 0.000 0.722 145 K HN 0.446 nan 8.250 nan 0.000 0.446 146 H N -1.326 117.611 119.070 -0.222 0.000 2.674 146 H HA 0.192 4.720 4.556 -0.047 0.000 0.274 146 H C -0.451 174.438 175.328 -0.733 0.000 1.121 146 H CA -0.007 55.800 56.048 -0.402 0.000 1.132 146 H CB 0.452 29.978 29.762 -0.393 0.000 1.606 146 H HN 0.143 nan 8.280 nan 0.000 0.558 147 H N -0.444 118.475 119.070 -0.251 0.000 2.856 147 H HA 0.205 4.734 4.556 -0.046 0.000 0.355 147 H C 0.847 176.000 175.328 -0.292 0.000 1.079 147 H CA -0.558 55.322 56.048 -0.279 0.000 1.240 147 H CB 1.393 30.875 29.762 -0.467 0.000 1.701 147 H HN -0.071 nan 8.280 nan 0.000 0.527 148 N N 1.437 120.054 118.700 -0.138 0.000 2.069 148 N HA -0.150 4.562 4.740 -0.046 0.000 0.191 148 N C -0.411 174.661 175.510 -0.730 0.000 1.031 148 N CA 1.547 54.373 53.050 -0.373 0.000 0.852 148 N CB 0.270 38.662 38.487 -0.159 0.000 1.018 148 N HN 0.446 nan 8.380 nan 0.000 0.423 149 W N -0.851 120.468 121.300 0.032 0.000 3.032 149 W HA 0.406 5.039 4.660 -0.046 0.000 0.341 149 W C 1.006 177.476 176.519 -0.082 0.000 1.202 149 W CA -0.805 56.565 57.345 0.042 0.000 1.132 149 W CB 0.318 29.812 29.460 0.056 0.000 1.465 149 W HN -0.269 nan 8.180 nan 0.000 0.576 150 L N 1.551 122.818 121.223 0.075 0.000 1.989 150 L HA -0.037 4.275 4.340 -0.046 0.000 0.211 150 L C 1.084 177.785 176.870 -0.282 0.000 1.071 150 L CA 1.540 56.136 54.840 -0.406 0.000 0.749 150 L CB -0.740 40.981 42.059 -0.563 0.000 0.890 150 L HN 0.461 nan 8.230 nan 0.000 0.431 151 A N -0.695 122.138 122.820 0.022 0.000 2.342 151 A HA 0.431 4.724 4.320 -0.046 0.000 0.323 151 A C 0.224 177.902 177.584 0.155 0.000 1.125 151 A CA -0.506 51.619 52.037 0.146 0.000 0.785 151 A CB 0.885 20.023 19.000 0.230 0.000 1.221 151 A HN 0.423 nan 8.150 nan 0.000 0.463 152 N N 1.064 119.853 118.700 0.148 0.000 2.708 152 N HA -0.244 4.468 4.740 -0.046 0.000 0.251 152 N C 0.956 176.554 175.510 0.145 0.000 1.123 152 N CA 2.069 55.197 53.050 0.131 0.000 0.739 152 N CB -1.432 37.116 38.487 0.102 0.000 1.113 152 N HN 2.178 nan 8.380 nan 0.000 0.561 153 G N -0.447 108.472 108.800 0.199 0.000 2.203 153 G HA2 -0.342 3.590 3.960 -0.046 0.000 0.263 153 G HA3 -0.342 3.590 3.960 -0.046 0.000 0.263 153 G C -0.157 174.944 174.900 0.335 0.000 1.012 153 G CA 1.142 46.398 45.100 0.259 0.000 0.749 153 G HN 0.621 nan 8.290 nan 0.000 0.512 154 Q N -1.013 118.912 119.800 0.209 0.000 2.359 154 Q HA 0.452 4.765 4.340 -0.046 0.000 0.274 154 Q C 0.394 176.193 176.000 -0.334 0.000 1.074 154 Q CA -1.151 54.599 55.803 -0.090 0.000 0.810 154 Q CB 1.734 30.423 28.738 -0.082 0.000 1.342 154 Q HN 0.583 nan 8.270 nan 0.000 0.427 155 R N 0.440 120.315 120.500 -1.042 0.000 2.570 155 R HA 0.357 4.670 4.340 -0.046 0.000 0.277 155 R C -0.360 175.758 176.300 -0.302 0.000 1.039 155 R CA 0.258 55.767 56.100 -0.983 0.000 1.065 155 R CB 0.350 29.581 30.300 -1.781 0.000 0.964 155 R HN 0.663 nan 8.270 nan 0.000 0.428 156 S N 0.997 116.734 115.700 0.061 0.000 2.776 156 S HA 0.429 4.871 4.470 -0.046 0.000 0.292 156 S C 0.936 175.738 174.600 0.338 0.000 1.187 156 S CA -0.594 57.724 58.200 0.196 0.000 0.834 156 S CB 1.045 64.338 63.200 0.155 0.000 1.199 156 S HN 0.601 nan 8.310 nan 0.000 0.514 157 G N 0.340 109.285 108.800 0.242 0.000 2.470 157 G HA2 0.119 4.051 3.960 -0.046 0.000 0.220 157 G HA3 0.119 4.051 3.960 -0.046 0.000 0.220 157 G C 1.419 176.482 174.900 0.272 0.000 1.121 157 G CA 0.967 46.182 45.100 0.193 0.000 0.766 157 G HN 1.195 nan 8.290 nan 0.000 0.553 158 A N 1.400 124.409 122.820 0.315 0.000 1.883 158 A HA -0.099 4.193 4.320 -0.046 0.000 0.217 158 A C 2.093 179.922 177.584 0.408 0.000 1.186 158 A CA 1.981 54.240 52.037 0.370 0.000 0.624 158 A CB -0.406 18.813 19.000 0.366 0.000 0.822 158 A HN 0.345 nan 8.150 nan 0.000 0.444 159 D N 0.121 120.797 120.400 0.459 0.000 2.117 159 D HA -0.067 4.545 4.640 -0.046 0.000 0.198 159 D C 2.276 178.950 176.300 0.624 0.000 0.982 159 D CA 1.417 55.832 54.000 0.693 0.000 0.828 159 D CB -0.380 40.937 40.800 0.862 0.000 0.967 159 D HN 0.445 nan 8.370 nan 0.000 0.464 160 A N 0.815 123.837 122.820 0.336 0.000 1.908 160 A HA -0.241 4.051 4.320 -0.046 0.000 0.218 160 A C 2.173 179.888 177.584 0.218 0.000 1.181 160 A CA 1.207 53.279 52.037 0.058 0.000 0.627 160 A CB -0.941 17.879 19.000 -0.300 0.000 0.818 160 A HN 0.211 nan 8.150 nan 0.000 0.445 161 Y N -0.390 119.985 120.300 0.125 0.000 2.163 161 Y HA -0.104 4.418 4.550 -0.046 0.000 0.288 161 Y C 2.147 178.106 175.900 0.098 0.000 1.136 161 Y CA 1.190 59.338 58.100 0.080 0.000 1.147 161 Y CB -0.752 37.779 38.460 0.118 0.000 0.987 161 Y HN 0.260 nan 8.280 nan 0.000 0.509 162 L N -0.398 121.074 121.223 0.416 0.000 2.042 162 L HA -0.257 4.055 4.340 -0.046 0.000 0.210 162 L C 2.326 179.436 176.870 0.401 0.000 1.076 162 L CA 2.114 57.178 54.840 0.373 0.000 0.749 162 L CB -1.454 40.804 42.059 0.332 0.000 0.893 162 L HN 0.362 nan 8.230 nan 0.000 0.432 163 Y N -0.642 119.912 120.300 0.423 0.000 2.128 163 Y HA -0.248 4.274 4.550 -0.047 0.000 0.284 163 Y C 2.264 178.204 175.900 0.067 0.000 1.154 163 Y CA 2.240 60.521 58.100 0.302 0.000 1.149 163 Y CB -0.694 37.828 38.460 0.103 0.000 0.976 163 Y HN 0.030 nan 8.280 nan 0.000 0.505 164 V N 0.373 120.117 119.914 -0.283 0.000 2.407 164 V HA -0.334 3.758 4.120 -0.046 0.000 0.248 164 V C 2.643 178.049 176.094 -1.145 0.000 1.055 164 V CA 2.479 64.405 62.300 -0.623 0.000 1.049 164 V CB -1.583 29.992 31.823 -0.413 0.000 0.662 164 V HN 0.723 nan 8.190 nan 0.000 0.455 165 T N -1.324 112.691 114.554 -0.898 0.000 2.821 165 T HA -0.136 4.186 4.350 -0.046 0.000 0.267 165 T C 1.860 176.381 174.700 -0.299 0.000 1.046 165 T CA 1.434 63.015 62.100 -0.865 0.000 1.139 165 T CB -0.480 68.278 68.868 -0.183 0.000 0.871 165 T HN 0.387 nan 8.240 nan 0.000 0.454 166 L N 0.160 121.282 121.223 -0.168 0.000 2.131 166 L HA 0.014 4.326 4.340 -0.046 0.000 0.210 166 L C 3.293 180.076 176.870 -0.145 0.000 1.092 166 L CA 1.264 56.020 54.840 -0.139 0.000 0.759 166 L CB -0.454 41.625 42.059 0.033 0.000 0.903 166 L HN 0.230 nan 8.230 nan 0.000 0.435 167 R N -0.852 119.527 120.500 -0.202 0.000 2.092 167 R HA -0.164 4.148 4.340 -0.046 0.000 0.231 167 R C 2.121 178.473 176.300 0.087 0.000 1.119 167 R CA 1.426 57.475 56.100 -0.085 0.000 0.970 167 R CB -0.278 29.892 30.300 -0.215 0.000 0.864 167 R HN 0.390 nan 8.270 nan 0.000 0.440 168 W N 0.540 121.817 121.300 -0.039 0.000 2.388 168 W HA 0.068 4.700 4.660 -0.048 0.000 0.294 168 W C 2.391 179.010 176.519 0.167 0.000 1.212 168 W CA 0.341 57.700 57.345 0.023 0.000 1.271 168 W CB -1.120 28.154 29.460 -0.311 0.000 1.126 168 W HN 0.150 nan 8.180 nan 0.000 0.535 169 A N 0.924 123.989 122.820 0.408 0.000 1.908 169 A HA -0.220 4.072 4.320 -0.046 0.000 0.218 169 A C 1.883 179.561 177.584 0.157 0.000 1.181 169 A CA 1.882 54.136 52.037 0.360 0.000 0.627 169 A CB -0.778 18.323 19.000 0.169 0.000 0.818 169 A HN 0.318 nan 8.150 nan 0.000 0.445 170 K N -0.902 119.535 120.400 0.061 0.000 2.522 170 K HA 0.078 4.370 4.320 -0.046 0.000 0.194 170 K C 0.916 177.559 176.600 0.073 0.000 1.026 170 K CA 0.333 56.624 56.287 0.006 0.000 1.119 170 K CB 0.209 32.653 32.500 -0.093 0.000 0.856 170 K HN 0.253 nan 8.250 nan 0.000 0.513 171 K N -0.235 120.246 120.400 0.135 0.000 2.474 171 K HA 0.047 4.339 4.320 -0.046 0.000 0.202 171 K C 1.342 177.984 176.600 0.070 0.000 1.248 171 K CA 0.600 56.961 56.287 0.124 0.000 0.946 171 K CB 1.221 33.839 32.500 0.196 0.000 1.102 171 K HN 0.067 nan 8.250 nan 0.000 0.541 172 V N -2.469 117.502 119.914 0.094 0.000 3.427 172 V HA 0.443 4.535 4.120 -0.046 0.000 0.305 172 V C 0.732 176.849 176.094 0.040 0.000 1.412 172 V CA 0.371 62.684 62.300 0.021 0.000 1.086 172 V CB -0.014 31.772 31.823 -0.060 0.000 0.964 172 V HN 0.314 nan 8.190 nan 0.000 0.439 173 G N 0.542 109.374 108.800 0.055 0.000 2.160 173 G HA2 -0.197 3.735 3.960 -0.046 0.000 0.244 173 G HA3 -0.197 3.735 3.960 -0.046 0.000 0.244 173 G C -0.007 174.921 174.900 0.046 0.000 1.022 173 G CA 0.078 45.199 45.100 0.035 0.000 0.741 173 G HN 0.845 nan 8.290 nan 0.000 0.508 174 V N 0.799 120.765 119.914 0.087 0.000 2.508 174 V HA 0.296 4.388 4.120 -0.046 0.000 0.281 174 V C 0.802 176.930 176.094 0.057 0.000 1.041 174 V CA -0.066 62.292 62.300 0.097 0.000 1.016 174 V CB 1.502 33.445 31.823 0.200 0.000 0.984 174 V HN 0.435 nan 8.190 nan 0.000 0.478 175 D N 4.522 124.952 120.400 0.049 0.000 2.346 175 D HA 0.158 4.770 4.640 -0.046 0.000 0.260 175 D C 0.472 176.789 176.300 0.028 0.000 1.252 175 D CA 0.283 54.300 54.000 0.028 0.000 0.895 175 D CB 0.648 41.464 40.800 0.027 0.000 1.097 175 D HN 0.468 nan 8.370 nan 0.000 0.489 176 L N 2.573 123.785 121.223 -0.018 0.000 2.808 176 L HA 0.142 4.455 4.340 -0.046 0.000 0.246 176 L C 0.815 177.666 176.870 -0.032 0.000 1.153 176 L CA -0.375 54.437 54.840 -0.048 0.000 0.956 176 L CB -0.026 41.944 42.059 -0.149 0.000 1.270 176 L HN 0.307 nan 8.230 nan 0.000 0.528 177 S N -1.026 114.665 115.700 -0.015 0.000 2.560 177 S HA 0.139 4.581 4.470 -0.046 0.000 0.284 177 S C 1.071 175.672 174.600 0.002 0.000 1.327 177 S CA 0.138 58.333 58.200 -0.010 0.000 1.055 177 S CB 1.183 64.380 63.200 -0.005 0.000 0.868 177 S HN 0.327 nan 8.310 nan 0.000 0.506 178 S N 0.550 116.249 115.700 -0.000 0.000 3.127 178 S HA -0.138 4.304 4.470 -0.046 0.000 0.281 178 S C 0.088 174.692 174.600 0.007 0.000 1.293 178 S CA 1.054 59.257 58.200 0.004 0.000 1.156 178 S CB -2.047 61.159 63.200 0.009 0.000 1.389 178 S HN 0.792 nan 8.310 nan 0.000 0.672 179 L N 1.875 123.102 121.223 0.006 0.000 2.556 179 L HA 0.286 4.598 4.340 -0.046 0.000 0.245 179 L C 0.780 177.653 176.870 0.004 0.000 1.174 179 L CA -0.562 54.285 54.840 0.011 0.000 1.117 179 L CB 0.320 42.392 42.059 0.023 0.000 1.409 179 L HN 0.032 nan 8.230 nan 0.000 0.411 180 D N 1.696 122.094 120.400 -0.004 0.000 2.144 180 D HA -0.147 4.465 4.640 -0.046 0.000 0.199 180 D C 2.037 178.332 176.300 -0.008 0.000 0.984 180 D CA 1.402 55.398 54.000 -0.008 0.000 0.834 180 D CB 0.416 41.205 40.800 -0.019 0.000 0.955 180 D HN 0.553 nan 8.370 nan 0.000 0.465 181 A N 0.551 123.356 122.820 -0.027 0.000 1.929 181 A HA -0.066 4.226 4.320 -0.046 0.000 0.216 181 A C 2.142 179.738 177.584 0.020 0.000 1.176 181 A CA 0.626 52.637 52.037 -0.042 0.000 0.628 181 A CB -0.555 18.386 19.000 -0.098 0.000 0.816 181 A HN 0.187 nan 8.150 nan 0.000 0.444 182 L N -0.332 120.912 121.223 0.036 0.000 2.093 182 L HA -0.071 4.241 4.340 -0.046 0.000 0.208 182 L C 2.665 179.657 176.870 0.203 0.000 1.085 182 L CA 2.255 57.154 54.840 0.098 0.000 0.755 182 L CB -0.528 41.556 42.059 0.042 0.000 0.904 182 L HN 0.368 nan 8.230 nan 0.000 0.435 183 S N -0.940 114.828 115.700 0.113 0.000 2.356 183 S HA -0.156 4.287 4.470 -0.046 0.000 0.223 183 S C 2.158 176.857 174.600 0.165 0.000 1.032 183 S CA 1.177 59.447 58.200 0.118 0.000 1.005 183 S CB -0.374 62.853 63.200 0.044 0.000 0.867 183 S HN 0.579 nan 8.310 nan 0.000 0.449 184 A N 0.513 123.395 122.820 0.104 0.000 1.933 184 A HA 0.025 4.317 4.320 -0.046 0.000 0.218 184 A C 1.980 179.603 177.584 0.064 0.000 1.175 184 A CA 1.519 53.589 52.037 0.056 0.000 0.628 184 A CB -1.031 17.966 19.000 -0.005 0.000 0.814 184 A HN 0.716 nan 8.150 nan 0.000 0.444 185 F N -0.575 119.361 119.950 -0.024 0.000 2.102 185 F HA -0.156 4.343 4.527 -0.047 0.000 0.298 185 F C 1.883 177.743 175.800 0.099 0.000 1.105 185 F CA 1.933 59.911 58.000 -0.036 0.000 1.239 185 F CB -0.468 38.524 39.000 -0.012 0.000 0.991 185 F HN 0.257 nan 8.300 nan 0.000 0.474 186 F N 1.522 121.518 119.950 0.076 0.000 2.126 186 F HA -0.188 4.310 4.527 -0.047 0.000 0.299 186 F C 2.379 178.174 175.800 -0.009 0.000 1.096 186 F CA 2.032 60.081 58.000 0.081 0.000 1.255 186 F CB -0.415 38.685 39.000 0.166 0.000 0.997 186 F HN -0.021 nan 8.300 nan 0.000 0.479 187 E N 0.058 120.318 120.200 0.099 0.000 2.107 187 E HA -0.164 4.158 4.350 -0.046 0.000 0.191 187 E C 2.415 178.949 176.600 -0.110 0.000 0.982 187 E CA 0.788 57.192 56.400 0.008 0.000 0.809 187 E CB -0.452 29.287 29.700 0.065 0.000 0.756 187 E HN 0.463 nan 8.360 nan 0.000 0.459 188 R N -0.025 120.391 120.500 -0.140 0.000 2.091 188 R HA -0.081 4.231 4.340 -0.046 0.000 0.238 188 R C 2.397 178.591 176.300 -0.177 0.000 1.136 188 R CA 1.239 57.254 56.100 -0.142 0.000 0.959 188 R CB -0.109 30.082 30.300 -0.182 0.000 0.856 188 R HN 0.143 nan 8.270 nan 0.000 0.437 189 M N 0.547 119.936 119.600 -0.352 0.000 2.086 189 M HA -0.164 4.288 4.480 -0.046 0.000 0.261 189 M C 1.786 177.785 176.300 -0.502 0.000 1.067 189 M CA 1.675 56.675 55.300 -0.501 0.000 1.116 189 M CB -0.819 31.213 32.600 -0.948 0.000 1.348 189 M HN 0.148 nan 8.290 nan 0.000 0.407 190 E N -0.257 119.653 120.200 -0.483 0.000 2.338 190 E HA -0.047 4.275 4.350 -0.046 0.000 0.197 190 E C 1.708 178.208 176.600 -0.167 0.000 1.007 190 E CA 0.916 57.123 56.400 -0.321 0.000 0.849 190 E CB -0.030 29.516 29.700 -0.257 0.000 0.774 190 E HN 0.459 nan 8.360 nan 0.000 0.506 191 A N 1.388 124.126 122.820 -0.138 0.000 2.178 191 A HA -0.035 4.257 4.320 -0.046 0.000 0.211 191 A C 0.744 178.289 177.584 -0.065 0.000 1.157 191 A CA -0.070 51.920 52.037 -0.078 0.000 0.780 191 A CB -0.020 18.944 19.000 -0.059 0.000 0.828 191 A HN 0.102 nan 8.150 nan 0.000 0.476 192 D N 0.215 120.568 120.400 -0.079 0.000 2.390 192 D HA 0.194 4.806 4.640 -0.046 0.000 0.249 192 D C -1.136 175.158 176.300 -0.010 0.000 1.144 192 D CA -1.554 52.427 54.000 -0.033 0.000 0.880 192 D CB 1.267 42.079 40.800 0.020 0.000 1.182 192 D HN 0.039 nan 8.370 nan 0.000 0.451 193 P HA -0.082 nan 4.420 nan 0.000 0.218 193 P C 1.300 178.626 177.300 0.043 0.000 1.149 193 P CA 0.928 64.037 63.100 0.016 0.000 0.817 193 P CB 0.094 31.803 31.700 0.014 0.000 0.785 194 G N 0.319 109.191 108.800 0.121 0.000 2.402 194 G HA2 -0.170 3.763 3.960 -0.046 0.000 0.216 194 G HA3 -0.170 3.763 3.960 -0.046 0.000 0.216 194 G C 1.719 176.605 174.900 -0.023 0.000 1.162 194 G CA 0.623 45.810 45.100 0.146 0.000 0.777 194 G HN 0.156 nan 8.290 nan 0.000 0.539 195 V N 0.553 120.451 119.914 -0.026 0.000 2.295 195 V HA -0.249 3.843 4.120 -0.046 0.000 0.246 195 V C 2.898 178.899 176.094 -0.154 0.000 1.049 195 V CA 2.251 64.431 62.300 -0.199 0.000 1.024 195 V CB -0.698 30.935 31.823 -0.317 0.000 0.648 195 V HN 0.407 nan 8.190 nan 0.000 0.447 196 Q N -0.182 119.562 119.800 -0.093 0.000 2.061 196 Q HA -0.194 4.118 4.340 -0.046 0.000 0.204 196 Q C 2.436 178.412 176.000 -0.040 0.000 0.984 196 Q CA 1.863 57.633 55.803 -0.056 0.000 0.846 196 Q CB -0.470 28.248 28.738 -0.034 0.000 0.902 196 Q HN 0.673 nan 8.270 nan 0.000 0.421 197 A N 1.095 123.895 122.820 -0.033 0.000 1.908 197 A HA -0.188 4.104 4.320 -0.046 0.000 0.218 197 A C 2.283 179.839 177.584 -0.047 0.000 1.181 197 A CA 1.762 53.793 52.037 -0.009 0.000 0.627 197 A CB -0.879 18.134 19.000 0.022 0.000 0.818 197 A HN 0.421 nan 8.150 nan 0.000 0.445 198 A N -0.188 122.509 122.820 -0.205 0.000 1.858 198 A HA -0.034 4.258 4.320 -0.046 0.000 0.216 198 A C 2.185 179.636 177.584 -0.223 0.000 1.190 198 A CA 1.489 53.199 52.037 -0.546 0.000 0.617 198 A CB -0.718 17.809 19.000 -0.788 0.000 0.827 198 A HN 0.470 nan 8.150 nan 0.000 0.443 199 L N -0.892 120.266 121.223 -0.108 0.000 2.012 199 L HA -0.292 4.020 4.340 -0.046 0.000 0.210 199 L C 2.957 179.856 176.870 0.048 0.000 1.073 199 L CA 2.075 56.915 54.840 0.002 0.000 0.748 199 L CB -0.642 41.429 42.059 0.020 0.000 0.891 199 L HN 0.588 nan 8.230 nan 0.000 0.431 200 Q N -0.148 119.674 119.800 0.038 0.000 2.050 200 Q HA -0.224 4.088 4.340 -0.046 0.000 0.202 200 Q C 2.335 178.398 176.000 0.104 0.000 0.980 200 Q CA 1.788 57.626 55.803 0.059 0.000 0.840 200 Q CB -0.115 28.646 28.738 0.040 0.000 0.898 200 Q HN 0.520 nan 8.270 nan 0.000 0.424 201 A N 0.849 123.757 122.820 0.146 0.000 1.940 201 A HA -0.217 4.075 4.320 -0.046 0.000 0.219 201 A C 1.651 179.466 177.584 0.385 0.000 1.176 201 A CA 1.727 53.919 52.037 0.258 0.000 0.631 201 A CB -0.454 18.756 19.000 0.350 0.000 0.814 201 A HN 0.500 nan 8.150 nan 0.000 0.446 202 E N -1.586 118.810 120.200 0.326 0.000 2.481 202 E HA 0.224 4.546 4.350 -0.046 0.000 0.195 202 E C 0.936 177.689 176.600 0.255 0.000 1.047 202 E CA 0.272 56.881 56.400 0.349 0.000 0.867 202 E CB -0.117 29.714 29.700 0.219 0.000 0.858 202 E HN 0.764 nan 8.360 nan 0.000 0.513 203 G N 1.669 110.570 108.800 0.167 0.000 2.212 203 G HA2 -0.256 3.676 3.960 -0.046 0.000 0.255 203 G HA3 -0.256 3.676 3.960 -0.046 0.000 0.255 203 G C 0.519 175.474 174.900 0.091 0.000 1.062 203 G CA 0.205 45.368 45.100 0.104 0.000 0.815 203 G HN 0.267 nan 8.290 nan 0.000 0.497 204 L N -0.803 120.475 121.223 0.092 0.000 2.766 204 L HA 0.456 4.768 4.340 -0.046 0.000 0.242 204 L C 1.645 178.559 176.870 0.073 0.000 1.136 204 L CA -0.482 54.410 54.840 0.086 0.000 0.933 204 L CB -0.142 41.974 42.059 0.095 0.000 1.241 204 L HN 0.406 nan 8.230 nan 0.000 0.522 205 I N 0.000 120.607 120.570 0.062 0.000 2.984 205 I HA 0.000 4.142 4.170 -0.046 0.000 0.288 205 I CA 0.000 61.328 61.300 0.047 0.000 1.566 205 I CB 0.000 38.024 38.000 0.040 0.000 1.214 205 I HN 0.000 nan 8.210 nan 0.000 0.494