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 1wmy_1_B DATA FIRST_RESID 1 DATA SEQUENCE NQcPTDWEAE GDHcYRFFNT LTTWENAHHE cVSYSCSTLN VRSDLVSVHS DATA SEQUENCE AAEQAYVFNY WRGIDSQAGQ LWIGLYDKYN EGDFIWTDGS KVGYTKWAGG DATA SEQUENCE QPDNWNNAED YGQFRHTEGG AWNDNSAAAQ AKYMcKLTFE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.496 175.510 -0.024 0.000 1.280 1 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 1 N CB 0.000 38.491 38.487 0.006 0.000 1.341 2 Q N 0.857 120.625 119.800 -0.054 0.000 2.201 2 Q HA 0.405 4.714 4.340 -0.050 0.000 0.236 2 Q C -0.065 175.907 176.000 -0.048 0.000 0.857 2 Q CA -0.079 55.681 55.803 -0.073 0.000 1.025 2 Q CB 0.253 28.906 28.738 -0.141 0.000 1.124 2 Q HN 0.511 nan 8.270 nan 0.000 0.473 3 c N 2.252 120.864 118.600 0.020 0.000 2.605 3 c HA 0.330 4.870 4.570 -0.050 0.000 0.404 3 c C -1.669 172.465 174.090 0.072 0.000 1.284 3 c CA -1.295 55.083 56.329 0.082 0.000 2.199 3 c CB 0.001 42.614 42.510 0.172 0.000 2.647 3 c HN 0.368 nan 8.230 nan 0.000 0.604 4 P HA 0.124 nan 4.420 nan 0.000 0.268 4 P C -0.017 177.407 177.300 0.207 0.000 1.208 4 P CA 0.181 63.307 63.100 0.044 0.000 0.777 4 P CB 0.188 31.799 31.700 -0.149 0.000 0.875 5 T N -1.184 113.481 114.554 0.185 0.000 2.940 5 T HA 0.060 4.379 4.350 -0.050 0.000 0.309 5 T C 0.302 175.165 174.700 0.271 0.000 1.056 5 T CA -0.121 62.090 62.100 0.185 0.000 1.137 5 T CB -0.130 68.811 68.868 0.122 0.000 0.976 5 T HN 0.588 nan 8.240 nan 0.000 0.547 6 D N -0.322 120.170 120.400 0.154 0.000 3.028 6 D HA -0.127 4.483 4.640 -0.050 0.000 0.207 6 D C -0.911 175.336 176.300 -0.088 0.000 1.100 6 D CA 1.191 55.199 54.000 0.014 0.000 0.995 6 D CB -1.541 39.215 40.800 -0.073 0.000 1.108 6 D HN 0.764 nan 8.370 nan 0.000 0.421 7 W N 1.174 122.468 121.300 -0.010 0.000 2.606 7 W HA 0.495 5.124 4.660 -0.051 0.000 0.332 7 W C 0.597 177.138 176.519 0.036 0.000 1.052 7 W CA -0.561 56.797 57.345 0.023 0.000 1.223 7 W CB 0.888 30.371 29.460 0.038 0.000 1.383 7 W HN -0.310 nan 8.180 nan 0.000 0.524 8 E N 1.649 121.990 120.200 0.235 0.000 2.249 8 E HA 0.545 4.864 4.350 -0.050 0.000 0.280 8 E C -0.342 176.424 176.600 0.277 0.000 1.016 8 E CA -0.549 55.922 56.400 0.119 0.000 0.830 8 E CB 1.573 31.159 29.700 -0.191 0.000 1.081 8 E HN 0.445 nan 8.360 nan 0.000 0.395 9 A N 2.580 125.510 122.820 0.184 0.000 2.309 9 A HA 0.483 4.773 4.320 -0.050 0.000 0.298 9 A C -0.160 177.468 177.584 0.073 0.000 1.165 9 A CA -0.273 51.861 52.037 0.162 0.000 0.821 9 A CB 0.482 19.532 19.000 0.083 0.000 1.102 9 A HN 0.523 nan 8.150 nan 0.000 0.500 10 E N 1.395 121.633 120.200 0.064 0.000 2.415 10 E HA 0.477 4.797 4.350 -0.050 0.000 0.302 10 E C 0.224 176.829 176.600 0.009 0.000 0.907 10 E CA 0.757 57.059 56.400 -0.164 0.000 0.798 10 E CB 0.538 29.718 29.700 -0.867 0.000 1.315 10 E HN 2.100 nan 8.360 nan 0.000 0.396 11 G N 4.300 113.089 108.800 -0.019 0.000 2.550 11 G HA2 -0.306 3.624 3.960 -0.050 0.000 0.277 11 G HA3 -0.306 3.624 3.960 -0.050 0.000 0.277 11 G C 0.139 175.040 174.900 0.000 0.000 1.190 11 G CA 0.201 45.311 45.100 0.017 0.000 0.971 11 G HN 0.598 nan 8.290 nan 0.000 0.559 12 D N 1.734 122.101 120.400 -0.055 0.000 2.352 12 D HA 0.234 4.844 4.640 -0.050 0.000 0.236 12 D C 0.700 176.796 176.300 -0.339 0.000 1.148 12 D CA 0.608 54.483 54.000 -0.209 0.000 0.844 12 D CB -0.162 40.465 40.800 -0.288 0.000 0.933 12 D HN 0.465 nan 8.370 nan 0.000 0.507 13 H N -1.048 118.114 119.070 0.153 0.000 2.894 13 H HA 0.421 4.948 4.556 -0.049 0.000 0.368 13 H C -0.439 174.966 175.328 0.130 0.000 1.181 13 H CA -0.570 55.535 56.048 0.095 0.000 1.146 13 H CB 1.692 31.378 29.762 -0.127 0.000 1.839 13 H HN -0.063 nan 8.280 nan 0.000 0.557 14 c N 1.682 120.382 118.600 0.167 0.000 2.561 14 c HA 0.605 5.145 4.570 -0.050 0.000 0.319 14 c C -0.784 173.418 174.090 0.186 0.000 1.198 14 c CA -0.752 55.739 56.329 0.270 0.000 1.665 14 c CB -0.131 42.545 42.510 0.277 0.000 2.258 14 c HN 0.597 nan 8.230 nan 0.000 0.493 15 Y N 0.514 121.130 120.300 0.527 0.000 2.512 15 Y HA 0.751 5.270 4.550 -0.052 0.000 0.348 15 Y C 0.150 176.256 175.900 0.344 0.000 0.990 15 Y CA -0.799 57.598 58.100 0.495 0.000 1.033 15 Y CB 1.367 40.145 38.460 0.530 0.000 1.259 15 Y HN 0.612 nan 8.280 nan 0.000 0.461 16 R N 2.470 123.053 120.500 0.139 0.000 2.522 16 R HA 0.429 4.739 4.340 -0.050 0.000 0.283 16 R C -2.237 173.821 176.300 -0.403 0.000 1.074 16 R CA -0.651 55.206 56.100 -0.405 0.000 0.925 16 R CB 1.138 30.379 30.300 -1.765 0.000 1.205 16 R HN 0.614 nan 8.270 nan 0.000 0.436 17 F N 5.526 125.105 119.950 -0.618 0.000 2.410 17 F HA 0.490 4.986 4.527 -0.052 0.000 0.349 17 F C -1.548 173.746 175.800 -0.844 0.000 1.117 17 F CA -0.868 56.696 58.000 -0.725 0.000 1.104 17 F CB 0.579 39.002 39.000 -0.961 0.000 1.122 17 F HN 0.401 nan 8.300 nan 0.000 0.483 18 F N 5.136 124.209 119.950 -1.462 0.000 2.385 18 F HA 0.255 4.751 4.527 -0.051 0.000 0.360 18 F C 0.607 175.456 175.800 -1.586 0.000 1.122 18 F CA -0.644 56.507 58.000 -1.414 0.000 1.090 18 F CB 0.694 38.752 39.000 -1.571 0.000 1.150 18 F HN 0.443 nan 8.300 nan 0.000 0.472 19 N N 2.746 120.816 118.700 -1.049 0.000 3.331 19 N HA 0.162 4.872 4.740 -0.050 0.000 0.303 19 N C -1.213 174.167 175.510 -0.217 0.000 1.326 19 N CA 0.180 52.850 53.050 -0.632 0.000 1.207 19 N CB 0.019 38.361 38.487 -0.242 0.000 1.477 19 N HN 0.502 nan 8.380 nan 0.000 0.541 20 T N 1.204 115.667 114.554 -0.152 0.000 3.071 20 T HA 0.291 4.611 4.350 -0.050 0.000 0.311 20 T C -0.073 174.697 174.700 0.116 0.000 1.042 20 T CA -0.617 61.495 62.100 0.020 0.000 1.028 20 T CB 1.168 70.077 68.868 0.069 0.000 1.068 20 T HN 0.080 nan 8.240 nan 0.000 0.451 21 L N 2.800 124.090 121.223 0.112 0.000 2.455 21 L HA 0.555 4.865 4.340 -0.050 0.000 0.272 21 L C 0.818 177.787 176.870 0.165 0.000 1.174 21 L CA 0.430 55.355 54.840 0.141 0.000 0.869 21 L CB 0.739 42.860 42.059 0.103 0.000 1.130 21 L HN 0.686 nan 8.230 nan 0.000 0.474 22 T N 0.402 115.093 114.554 0.229 0.000 2.693 22 T HA 0.316 4.635 4.350 -0.050 0.000 0.304 22 T C -0.557 174.323 174.700 0.299 0.000 1.471 22 T CA -0.315 61.890 62.100 0.174 0.000 0.993 22 T CB 1.382 70.282 68.868 0.053 0.000 1.554 22 T HN 0.693 nan 8.240 nan 0.000 0.496 23 T N -0.351 114.272 114.554 0.116 0.000 2.868 23 T HA 0.252 4.572 4.350 -0.050 0.000 0.292 23 T C 0.994 175.468 174.700 -0.376 0.000 1.028 23 T CA -0.195 61.929 62.100 0.040 0.000 1.059 23 T CB 0.696 69.529 68.868 -0.058 0.000 0.991 23 T HN 0.760 nan 8.240 nan 0.000 0.531 24 W N 1.555 122.165 121.300 -1.151 0.000 2.335 24 W HA -0.095 4.544 4.660 -0.036 0.000 0.311 24 W C 2.202 178.228 176.519 -0.822 0.000 1.213 24 W CA 1.580 57.942 57.345 -1.637 0.000 1.274 24 W CB -0.174 28.093 29.460 -1.988 0.000 1.148 24 W HN 0.963 nan 8.180 nan 0.000 0.498 25 E N -0.322 119.697 120.200 -0.301 0.000 2.085 25 E HA -0.301 4.019 4.350 -0.050 0.000 0.194 25 E C 1.823 178.301 176.600 -0.203 0.000 0.994 25 E CA 1.578 57.890 56.400 -0.146 0.000 0.801 25 E CB -0.492 29.202 29.700 -0.010 0.000 0.743 25 E HN 0.277 nan 8.360 nan 0.000 0.453 26 N N 0.414 118.958 118.700 -0.261 0.000 2.188 26 N HA -0.111 4.599 4.740 -0.050 0.000 0.184 26 N C 1.588 176.829 175.510 -0.448 0.000 1.018 26 N CA 1.337 54.228 53.050 -0.266 0.000 0.858 26 N CB -0.078 38.278 38.487 -0.218 0.000 0.989 26 N HN 0.137 nan 8.380 nan 0.000 0.426 27 A N -0.538 121.880 122.820 -0.669 0.000 1.933 27 A HA -0.188 4.102 4.320 -0.050 0.000 0.218 27 A C 2.127 179.273 177.584 -0.731 0.000 1.175 27 A CA 1.536 52.954 52.037 -1.031 0.000 0.628 27 A CB -1.124 17.279 19.000 -0.994 0.000 0.814 27 A HN 0.664 nan 8.150 nan 0.000 0.444 28 H N -1.821 116.717 119.070 -0.887 0.000 2.293 28 H HA -0.178 4.349 4.556 -0.048 0.000 0.300 28 H C 2.139 177.143 175.328 -0.539 0.000 1.082 28 H CA 1.495 57.038 56.048 -0.841 0.000 1.308 28 H CB -0.128 28.944 29.762 -1.151 0.000 1.375 28 H HN 0.620 nan 8.280 nan 0.000 0.495 29 H N 0.319 119.118 119.070 -0.450 0.000 2.353 29 H HA -0.103 4.423 4.556 -0.050 0.000 0.300 29 H C 2.288 177.425 175.328 -0.318 0.000 1.090 29 H CA 1.254 57.063 56.048 -0.398 0.000 1.327 29 H CB 0.190 29.760 29.762 -0.321 0.000 1.383 29 H HN 0.504 nan 8.280 nan 0.000 0.508 30 E N 0.231 120.294 120.200 -0.229 0.000 2.110 30 E HA -0.128 4.191 4.350 -0.050 0.000 0.193 30 E C 2.561 179.133 176.600 -0.048 0.000 0.988 30 E CA 0.537 56.806 56.400 -0.218 0.000 0.804 30 E CB -0.396 29.112 29.700 -0.321 0.000 0.745 30 E HN 0.392 nan 8.360 nan 0.000 0.458 31 c N 0.189 118.791 118.600 0.002 0.000 2.440 31 c HA -0.038 4.502 4.570 -0.050 0.000 0.278 31 c C 2.826 177.034 174.090 0.196 0.000 1.295 31 c CA 0.221 56.696 56.329 0.245 0.000 1.738 31 c CB -0.757 41.852 42.510 0.165 0.000 1.987 31 c HN 0.182 nan 8.230 nan 0.000 0.492 32 V N 1.815 121.715 119.914 -0.024 0.000 2.626 32 V HA -0.141 3.949 4.120 -0.050 0.000 0.252 32 V C 2.557 178.609 176.094 -0.070 0.000 1.067 32 V CA 2.233 64.488 62.300 -0.075 0.000 1.081 32 V CB -0.747 30.929 31.823 -0.245 0.000 0.686 32 V HN 0.765 nan 8.190 nan 0.000 0.468 33 S N -0.746 114.872 115.700 -0.137 0.000 2.500 33 S HA -0.172 4.267 4.470 -0.050 0.000 0.239 33 S C 1.526 175.943 174.600 -0.306 0.000 0.989 33 S CA 1.068 59.120 58.200 -0.247 0.000 0.951 33 S CB -0.644 62.335 63.200 -0.368 0.000 0.759 33 S HN 0.674 nan 8.310 nan 0.000 0.523 34 Y N 1.982 122.315 120.300 0.056 0.000 2.461 34 Y HA 0.395 4.915 4.550 -0.051 0.000 0.277 34 Y C 1.262 177.143 175.900 -0.032 0.000 1.182 34 Y CA -0.414 57.739 58.100 0.087 0.000 1.276 34 Y CB -0.046 38.593 38.460 0.297 0.000 1.087 34 Y HN 0.181 nan 8.280 nan 0.000 0.519 35 S N -0.196 115.527 115.700 0.039 0.000 2.584 35 S HA 0.163 4.603 4.470 -0.050 0.000 0.270 35 S C -0.259 174.321 174.600 -0.032 0.000 1.346 35 S CA -0.309 57.874 58.200 -0.028 0.000 1.018 35 S CB 0.577 63.753 63.200 -0.040 0.000 0.899 35 S HN 0.244 nan 8.310 nan 0.000 0.542 36 C N 2.676 121.948 119.300 -0.046 0.000 2.654 36 C HA 0.309 4.739 4.460 -0.050 0.000 0.315 36 C C 1.760 176.737 174.990 -0.023 0.000 1.054 36 C CA -0.917 58.084 59.018 -0.028 0.000 1.419 36 C CB -0.110 27.615 27.740 -0.025 0.000 1.889 36 C HN 1.073 nan 8.230 nan 0.000 0.447 37 S N 1.394 117.082 115.700 -0.019 0.000 2.402 37 S HA -0.176 4.264 4.470 -0.050 0.000 0.229 37 S C 1.751 176.347 174.600 -0.006 0.000 1.021 37 S CA 2.025 60.216 58.200 -0.014 0.000 0.974 37 S CB -0.664 62.527 63.200 -0.014 0.000 0.800 37 S HN 0.857 nan 8.310 nan 0.000 0.484 38 T N 0.363 114.915 114.554 -0.003 0.000 2.962 38 T HA 0.144 4.463 4.350 -0.050 0.000 0.270 38 T C 1.405 176.110 174.700 0.007 0.000 1.088 38 T CA 0.867 62.968 62.100 0.001 0.000 1.127 38 T CB -0.582 68.287 68.868 0.001 0.000 0.883 38 T HN 0.450 nan 8.240 nan 0.000 0.493 39 L N 0.671 121.902 121.223 0.013 0.000 2.769 39 L HA 0.364 4.674 4.340 -0.050 0.000 0.240 39 L C 0.222 177.118 176.870 0.044 0.000 1.163 39 L CA -0.390 54.469 54.840 0.032 0.000 0.962 39 L CB -0.381 41.706 42.059 0.046 0.000 1.258 39 L HN 0.158 nan 8.230 nan 0.000 0.513 40 N N 0.363 119.075 118.700 0.019 0.000 2.721 40 N HA -0.150 4.560 4.740 -0.050 0.000 0.249 40 N C -0.338 175.170 175.510 -0.003 0.000 1.072 40 N CA 0.468 53.525 53.050 0.013 0.000 0.710 40 N CB -1.230 37.273 38.487 0.026 0.000 0.993 40 N HN 0.082 nan 8.380 nan 0.000 0.547 41 V N 1.570 121.460 119.914 -0.040 0.000 2.383 41 V HA 0.306 4.395 4.120 -0.050 0.000 0.275 41 V C 0.648 176.645 176.094 -0.162 0.000 1.036 41 V CA -0.532 61.672 62.300 -0.161 0.000 0.889 41 V CB 1.704 33.415 31.823 -0.187 0.000 0.985 41 V HN 0.058 nan 8.190 nan 0.000 0.459 42 R N 3.051 123.437 120.500 -0.191 0.000 2.295 42 R HA 0.543 4.853 4.340 -0.050 0.000 0.324 42 R C -0.206 176.009 176.300 -0.142 0.000 0.968 42 R CA -0.286 55.742 56.100 -0.121 0.000 0.837 42 R CB 1.458 31.717 30.300 -0.068 0.000 1.133 42 R HN 0.609 nan 8.270 nan 0.000 0.450 43 S N 1.471 117.127 115.700 -0.074 0.000 2.525 43 S HA 0.524 4.964 4.470 -0.050 0.000 0.290 43 S C -0.856 173.778 174.600 0.056 0.000 1.152 43 S CA -0.371 57.829 58.200 0.001 0.000 1.072 43 S CB 0.894 64.166 63.200 0.120 0.000 1.027 43 S HN 0.570 nan 8.310 nan 0.000 0.500 44 D N 1.745 122.201 120.400 0.093 0.000 2.671 44 D HA 0.281 4.890 4.640 -0.050 0.000 0.273 44 D C -0.888 175.469 176.300 0.095 0.000 1.264 44 D CA -0.538 53.514 54.000 0.086 0.000 0.788 44 D CB 1.065 41.902 40.800 0.062 0.000 1.324 44 D HN 0.523 nan 8.370 nan 0.000 0.424 45 L N 0.980 122.229 121.223 0.043 0.000 2.506 45 L HA 0.076 4.386 4.340 -0.050 0.000 0.281 45 L C 1.014 177.910 176.870 0.043 0.000 1.228 45 L CA -0.107 54.743 54.840 0.016 0.000 0.850 45 L CB 0.619 42.599 42.059 -0.131 0.000 1.110 45 L HN 0.206 nan 8.230 nan 0.000 0.496 46 V N 3.790 123.736 119.914 0.053 0.000 2.644 46 V HA 0.002 4.092 4.120 -0.050 0.000 0.305 46 V C 0.545 176.563 176.094 -0.126 0.000 1.053 46 V CA 0.235 62.541 62.300 0.009 0.000 1.186 46 V CB 1.058 32.934 31.823 0.089 0.000 0.895 46 V HN 0.894 nan 8.190 nan 0.000 0.490 47 S N 6.147 121.639 115.700 -0.346 0.000 2.549 47 S HA 0.791 5.231 4.470 -0.050 0.000 0.297 47 S C -0.906 173.116 174.600 -0.964 0.000 1.115 47 S CA -0.788 56.766 58.200 -1.076 0.000 1.059 47 S CB 1.953 64.558 63.200 -0.992 0.000 1.046 47 S HN 0.746 nan 8.310 nan 0.000 0.506 48 V N 2.878 121.963 119.914 -1.382 0.000 2.443 48 V HA 0.406 4.496 4.120 -0.050 0.000 0.293 48 V C -0.651 175.140 176.094 -0.507 0.000 1.021 48 V CA -0.573 61.461 62.300 -0.443 0.000 0.848 48 V CB 1.116 33.105 31.823 0.277 0.000 0.998 48 V HN 1.116 nan 8.190 nan 0.000 0.424 49 H N 1.524 120.564 119.070 -0.051 0.000 2.893 49 H HA 0.448 4.974 4.556 -0.050 0.000 0.270 49 H C 0.596 175.884 175.328 -0.067 0.000 1.095 49 H CA 0.535 56.607 56.048 0.040 0.000 1.186 49 H CB 0.927 30.707 29.762 0.030 0.000 1.562 49 H HN 0.719 nan 8.280 nan 0.000 0.536 50 S N -1.409 114.056 115.700 -0.391 0.000 2.595 50 S HA 0.537 4.977 4.470 -0.050 0.000 0.270 50 S C 0.907 175.057 174.600 -0.751 0.000 1.145 50 S CA -0.459 57.504 58.200 -0.395 0.000 0.825 50 S CB 1.113 64.266 63.200 -0.078 0.000 1.107 50 S HN 0.060 nan 8.310 nan 0.000 0.461 51 A N 1.246 123.858 122.820 -0.346 0.000 1.940 51 A HA 0.219 4.509 4.320 -0.050 0.000 0.219 51 A C 2.285 179.812 177.584 -0.094 0.000 1.176 51 A CA 2.276 54.232 52.037 -0.136 0.000 0.631 51 A CB -1.563 17.476 19.000 0.066 0.000 0.814 51 A HN 1.694 nan 8.150 nan 0.000 0.446 52 A N -0.600 122.187 122.820 -0.054 0.000 1.930 52 A HA -0.145 4.144 4.320 -0.050 0.000 0.217 52 A C 2.018 179.629 177.584 0.044 0.000 1.175 52 A CA 1.736 53.779 52.037 0.011 0.000 0.627 52 A CB -0.452 18.561 19.000 0.022 0.000 0.815 52 A HN 0.673 nan 8.150 nan 0.000 0.443 53 E N -0.729 119.467 120.200 -0.006 0.000 2.072 53 E HA -0.258 4.061 4.350 -0.050 0.000 0.191 53 E C 2.146 178.832 176.600 0.143 0.000 0.985 53 E CA 1.274 57.714 56.400 0.066 0.000 0.801 53 E CB -0.122 29.604 29.700 0.043 0.000 0.750 53 E HN 0.617 nan 8.360 nan 0.000 0.452 54 Q N 0.817 120.637 119.800 0.032 0.000 2.045 54 Q HA -0.224 4.086 4.340 -0.050 0.000 0.206 54 Q C 1.917 178.057 176.000 0.232 0.000 0.991 54 Q CA 2.528 58.430 55.803 0.166 0.000 0.851 54 Q CB -0.613 28.144 28.738 0.031 0.000 0.911 54 Q HN 0.323 nan 8.270 nan 0.000 0.418 55 A N -0.671 122.238 122.820 0.148 0.000 1.883 55 A HA -0.209 4.080 4.320 -0.050 0.000 0.217 55 A C 2.080 179.799 177.584 0.225 0.000 1.186 55 A CA 1.629 53.776 52.037 0.183 0.000 0.624 55 A CB -1.274 17.795 19.000 0.115 0.000 0.822 55 A HN 0.684 nan 8.150 nan 0.000 0.444 56 Y N 0.636 120.995 120.300 0.099 0.000 2.097 56 Y HA -0.229 4.290 4.550 -0.051 0.000 0.282 56 Y C 2.387 178.356 175.900 0.114 0.000 1.152 56 Y CA 2.268 60.395 58.100 0.046 0.000 1.136 56 Y CB -0.453 37.960 38.460 -0.078 0.000 0.975 56 Y HN 0.067 nan 8.280 nan 0.000 0.498 57 V N 0.083 120.091 119.914 0.157 0.000 2.295 57 V HA -0.307 3.782 4.120 -0.050 0.000 0.246 57 V C 2.179 178.474 176.094 0.335 0.000 1.049 57 V CA 2.112 64.538 62.300 0.211 0.000 1.024 57 V CB -1.100 30.961 31.823 0.398 0.000 0.648 57 V HN 0.525 nan 8.190 nan 0.000 0.447 58 F N 1.888 122.083 119.950 0.409 0.000 2.069 58 F HA -0.217 4.281 4.527 -0.049 0.000 0.298 58 F C 2.387 178.254 175.800 0.111 0.000 1.113 58 F CA 2.112 60.352 58.000 0.399 0.000 1.214 58 F CB -0.454 38.698 39.000 0.252 0.000 0.978 58 F HN 0.199 nan 8.300 nan 0.000 0.474 59 N N -0.868 117.833 118.700 0.001 0.000 2.309 59 N HA -0.209 4.501 4.740 -0.050 0.000 0.182 59 N C 1.810 177.191 175.510 -0.216 0.000 1.018 59 N CA 1.188 54.129 53.050 -0.181 0.000 0.876 59 N CB -0.761 37.692 38.487 -0.055 0.000 0.972 59 N HN 0.418 nan 8.380 nan 0.000 0.434 60 Y N 0.567 120.631 120.300 -0.393 0.000 2.153 60 Y HA -0.161 4.359 4.550 -0.050 0.000 0.289 60 Y C 2.212 177.898 175.900 -0.356 0.000 1.127 60 Y CA 0.958 58.816 58.100 -0.403 0.000 1.131 60 Y CB -1.052 37.079 38.460 -0.549 0.000 0.995 60 Y HN 0.097 nan 8.280 nan 0.000 0.505 61 W N 2.368 123.218 121.300 -0.751 0.000 2.315 61 W HA -0.215 4.415 4.660 -0.051 0.000 0.323 61 W C 1.980 177.971 176.519 -0.880 0.000 1.233 61 W CA 2.524 59.182 57.345 -1.145 0.000 1.267 61 W CB -0.586 28.364 29.460 -0.850 0.000 1.160 61 W HN -0.065 nan 8.180 nan 0.000 0.474 62 R N 0.296 120.208 120.500 -0.980 0.000 2.280 62 R HA 0.058 4.367 4.340 -0.050 0.000 0.207 62 R C 2.334 178.285 176.300 -0.581 0.000 1.043 62 R CA 1.090 56.570 56.100 -1.033 0.000 1.006 62 R CB -1.724 27.866 30.300 -1.183 0.000 0.885 62 R HN 0.443 nan 8.270 nan 0.000 0.467 63 G N 0.745 109.296 108.800 -0.415 0.000 2.443 63 G HA2 -0.134 3.796 3.960 -0.050 0.000 0.219 63 G HA3 -0.134 3.796 3.960 -0.050 0.000 0.219 63 G C 1.243 176.034 174.900 -0.182 0.000 1.131 63 G CA 0.202 45.162 45.100 -0.234 0.000 0.775 63 G HN 0.122 nan 8.290 nan 0.000 0.547 64 I N 0.222 120.654 120.570 -0.230 0.000 2.729 64 I HA 0.149 4.289 4.170 -0.050 0.000 0.256 64 I C 0.046 176.099 176.117 -0.107 0.000 1.115 64 I CA -0.100 61.134 61.300 -0.109 0.000 1.446 64 I CB -0.461 37.535 38.000 -0.006 0.000 1.176 64 I HN -0.017 nan 8.210 nan 0.000 0.446 65 D N 0.916 121.168 120.400 -0.246 0.000 2.317 65 D HA 0.158 4.767 4.640 -0.050 0.000 0.234 65 D C 1.040 177.174 176.300 -0.276 0.000 1.112 65 D CA 0.099 54.004 54.000 -0.159 0.000 0.840 65 D CB 1.258 42.013 40.800 -0.075 0.000 1.078 65 D HN 0.074 nan 8.370 nan 0.000 0.486 66 S N 2.548 118.153 115.700 -0.158 0.000 2.517 66 S HA 0.059 4.499 4.470 -0.050 0.000 0.214 66 S C 0.706 175.215 174.600 -0.152 0.000 0.991 66 S CA -0.253 57.847 58.200 -0.166 0.000 0.906 66 S CB -0.046 63.090 63.200 -0.107 0.000 0.789 66 S HN 0.500 nan 8.310 nan 0.000 0.513 67 Q N 1.627 121.358 119.800 -0.114 0.000 2.352 67 Q HA 0.547 4.856 4.340 -0.050 0.000 0.260 67 Q C 0.029 175.891 176.000 -0.229 0.000 0.976 67 Q CA -0.158 55.578 55.803 -0.112 0.000 0.881 67 Q CB 0.750 29.470 28.738 -0.029 0.000 1.235 67 Q HN 0.520 nan 8.270 nan 0.000 0.419 68 A N 1.734 124.352 122.820 -0.338 0.000 2.498 68 A HA 0.539 4.829 4.320 -0.050 0.000 0.239 68 A C 0.564 177.952 177.584 -0.326 0.000 1.068 68 A CA 0.857 52.463 52.037 -0.719 0.000 0.766 68 A CB -0.016 18.691 19.000 -0.490 0.000 1.003 68 A HN 0.836 nan 8.150 nan 0.000 0.497 69 G N 0.913 109.575 108.800 -0.229 0.000 2.341 69 G HA2 0.466 4.395 3.960 -0.050 0.000 0.293 69 G HA3 0.466 4.395 3.960 -0.050 0.000 0.293 69 G C -1.474 173.653 174.900 0.378 0.000 1.298 69 G CA -0.759 44.409 45.100 0.113 0.000 0.868 69 G HN 0.853 nan 8.290 nan 0.000 0.540 70 Q N -1.464 118.457 119.800 0.200 0.000 2.378 70 Q HA 0.835 5.145 4.340 -0.050 0.000 0.276 70 Q C -0.884 174.923 176.000 -0.322 0.000 1.083 70 Q CA -0.740 55.106 55.803 0.072 0.000 0.856 70 Q CB 2.513 31.188 28.738 -0.105 0.000 1.383 70 Q HN 0.744 nan 8.270 nan 0.000 0.458 71 L N 0.732 121.589 121.223 -0.611 0.000 2.406 71 L HA 0.506 4.816 4.340 -0.050 0.000 0.270 71 L C -1.769 174.835 176.870 -0.442 0.000 0.982 71 L CA -0.145 54.191 54.840 -0.841 0.000 0.843 71 L CB 0.788 41.873 42.059 -1.624 0.000 1.225 71 L HN 0.642 nan 8.230 nan 0.000 0.412 72 W N 6.493 127.712 121.300 -0.134 0.000 2.193 72 W HA 0.373 4.999 4.660 -0.057 0.000 0.338 72 W C 0.499 176.956 176.519 -0.104 0.000 1.310 72 W CA -0.399 56.949 57.345 0.005 0.000 1.243 72 W CB 0.438 29.932 29.460 0.057 0.000 1.165 72 W HN 0.464 nan 8.180 nan 0.000 0.566 73 I N -0.518 120.235 120.570 0.304 0.000 3.239 73 I HA 0.737 4.877 4.170 -0.050 0.000 0.314 73 I C 0.874 177.225 176.117 0.389 0.000 1.126 73 I CA -1.342 60.059 61.300 0.169 0.000 0.973 73 I CB 1.709 39.700 38.000 -0.014 0.000 1.252 73 I HN 0.506 nan 8.210 nan 0.000 0.463 74 G N 2.048 111.084 108.800 0.394 0.000 3.279 74 G HA2 0.266 4.196 3.960 -0.050 0.000 0.230 74 G HA3 0.266 4.196 3.960 -0.050 0.000 0.230 74 G C -0.159 175.111 174.900 0.616 0.000 1.230 74 G CA 0.020 45.384 45.100 0.440 0.000 0.891 74 G HN 0.389 nan 8.290 nan 0.000 0.518 75 L N 1.521 123.008 121.223 0.440 0.000 2.292 75 L HA 0.665 4.975 4.340 -0.050 0.000 0.284 75 L C -0.499 176.589 176.870 0.363 0.000 1.065 75 L CA -1.208 53.667 54.840 0.058 0.000 0.806 75 L CB 0.715 42.472 42.059 -0.504 0.000 1.175 75 L HN 0.376 nan 8.230 nan 0.000 0.431 76 Y N 1.878 122.229 120.300 0.084 0.000 2.604 76 Y HA 0.474 4.997 4.550 -0.045 0.000 0.331 76 Y C -1.075 174.566 175.900 -0.433 0.000 1.158 76 Y CA -1.074 56.916 58.100 -0.182 0.000 1.056 76 Y CB 1.387 39.582 38.460 -0.441 0.000 1.330 76 Y HN 0.595 nan 8.280 nan 0.000 0.457 77 D N 1.934 121.754 120.400 -0.967 0.000 2.650 77 D HA 0.053 4.663 4.640 -0.050 0.000 0.265 77 D C 0.813 176.626 176.300 -0.812 0.000 1.339 77 D CA -0.378 52.975 54.000 -1.078 0.000 0.816 77 D CB 0.491 40.311 40.800 -1.633 0.000 1.091 77 D HN 0.791 nan 8.370 nan 0.000 0.483 78 K N 0.278 120.184 120.400 -0.824 0.000 2.089 78 K HA -0.227 4.063 4.320 -0.050 0.000 0.210 78 K C 0.595 176.814 176.600 -0.635 0.000 1.048 78 K CA 1.407 57.270 56.287 -0.708 0.000 0.926 78 K CB -0.162 31.966 32.500 -0.619 0.000 0.714 78 K HN 0.215 nan 8.250 nan 0.000 0.448 79 Y N -0.767 119.310 120.300 -0.373 0.000 2.457 79 Y HA 0.156 4.676 4.550 -0.050 0.000 0.263 79 Y C 0.083 175.848 175.900 -0.224 0.000 1.164 79 Y CA -0.472 57.488 58.100 -0.232 0.000 1.274 79 Y CB 0.658 39.011 38.460 -0.178 0.000 1.097 79 Y HN 0.109 nan 8.280 nan 0.000 0.523 80 N N 0.644 119.230 118.700 -0.189 0.000 3.151 80 N HA -0.003 4.707 4.740 -0.050 0.000 0.219 80 N C -1.585 173.766 175.510 -0.265 0.000 1.434 80 N CA -0.265 52.681 53.050 -0.174 0.000 0.767 80 N CB 0.153 38.561 38.487 -0.132 0.000 1.564 80 N HN -0.022 nan 8.380 nan 0.000 0.612 81 E N 1.579 121.630 120.200 -0.248 0.000 2.652 81 E HA 0.337 4.657 4.350 -0.050 0.000 0.255 81 E C 1.370 177.822 176.600 -0.247 0.000 0.952 81 E CA 2.167 58.400 56.400 -0.278 0.000 0.947 81 E CB -0.182 29.402 29.700 -0.193 0.000 0.912 81 E HN 0.767 nan 8.360 nan 0.000 0.489 82 G N 4.099 112.714 108.800 -0.308 0.000 2.268 82 G HA2 -0.301 3.629 3.960 -0.050 0.000 0.240 82 G HA3 -0.301 3.629 3.960 -0.050 0.000 0.240 82 G C 0.090 174.909 174.900 -0.136 0.000 1.010 82 G CA 0.212 45.210 45.100 -0.170 0.000 0.618 82 G HN 0.682 nan 8.290 nan 0.000 0.516 83 D N 0.620 120.873 120.400 -0.245 0.000 2.473 83 D HA 0.553 5.163 4.640 -0.050 0.000 0.226 83 D C -0.226 175.933 176.300 -0.235 0.000 1.089 83 D CA -0.708 53.210 54.000 -0.138 0.000 0.883 83 D CB -0.347 40.391 40.800 -0.105 0.000 1.029 83 D HN 0.079 nan 8.370 nan 0.000 0.517 84 F N 3.820 123.741 119.950 -0.049 0.000 2.438 84 F HA 0.307 4.778 4.527 -0.093 0.000 0.356 84 F C 0.858 176.572 175.800 -0.143 0.000 1.099 84 F CA -0.422 57.533 58.000 -0.075 0.000 1.185 84 F CB 0.464 39.526 39.000 0.104 0.000 1.115 84 F HN 0.254 nan 8.300 nan 0.000 0.526 85 I N -0.864 119.669 120.570 -0.061 0.000 3.067 85 I HA 0.618 4.758 4.170 -0.050 0.000 0.312 85 I C -1.465 174.678 176.117 0.044 0.000 1.073 85 I CA -1.319 59.957 61.300 -0.039 0.000 1.016 85 I CB 1.772 39.793 38.000 0.034 0.000 1.227 85 I HN 0.379 nan 8.210 nan 0.000 0.456 86 W N 1.361 122.870 121.300 0.347 0.000 2.365 86 W HA 0.396 5.036 4.660 -0.033 0.000 0.316 86 W C 1.649 178.374 176.519 0.344 0.000 1.164 86 W CA -0.276 57.265 57.345 0.327 0.000 1.204 86 W CB 1.567 31.180 29.460 0.254 0.000 1.213 86 W HN 0.732 nan 8.180 nan 0.000 0.539 87 T N -2.408 112.430 114.554 0.474 0.000 2.803 87 T HA -0.307 4.013 4.350 -0.050 0.000 0.269 87 T C 1.005 175.862 174.700 0.262 0.000 1.052 87 T CA 1.827 64.062 62.100 0.224 0.000 1.136 87 T CB -0.247 68.514 68.868 -0.179 0.000 0.864 87 T HN 0.524 nan 8.240 nan 0.000 0.467 88 D N 0.866 121.432 120.400 0.276 0.000 2.328 88 D HA 0.248 4.858 4.640 -0.050 0.000 0.226 88 D C 1.654 178.075 176.300 0.201 0.000 1.066 88 D CA 0.446 54.559 54.000 0.188 0.000 0.861 88 D CB -0.800 40.068 40.800 0.113 0.000 0.912 88 D HN 0.598 nan 8.370 nan 0.000 0.521 89 G N 0.293 109.259 108.800 0.277 0.000 2.212 89 G HA2 -0.331 3.599 3.960 -0.050 0.000 0.266 89 G HA3 -0.331 3.599 3.960 -0.050 0.000 0.266 89 G C 0.513 175.569 174.900 0.260 0.000 0.978 89 G CA 0.649 45.896 45.100 0.244 0.000 0.632 89 G HN 0.858 nan 8.290 nan 0.000 0.537 90 S N 0.156 116.032 115.700 0.295 0.000 2.584 90 S HA 0.628 5.068 4.470 -0.050 0.000 0.270 90 S C 0.462 175.342 174.600 0.467 0.000 1.346 90 S CA -0.277 58.078 58.200 0.259 0.000 1.018 90 S CB 1.722 64.987 63.200 0.108 0.000 0.899 90 S HN 0.285 nan 8.310 nan 0.000 0.542 91 K N 0.926 121.541 120.400 0.359 0.000 2.202 91 K HA 0.232 4.521 4.320 -0.050 0.000 0.264 91 K C 0.351 177.328 176.600 0.628 0.000 1.010 91 K CA -0.699 55.828 56.287 0.400 0.000 0.940 91 K CB 0.936 33.587 32.500 0.251 0.000 0.983 91 K HN 0.683 nan 8.250 nan 0.000 0.475 92 V N 0.122 120.340 119.914 0.506 0.000 3.067 92 V HA 0.245 4.334 4.120 -0.050 0.000 0.388 92 V C 1.216 177.570 176.094 0.435 0.000 1.330 92 V CA 0.192 62.801 62.300 0.516 0.000 1.501 92 V CB -0.224 31.762 31.823 0.273 0.000 1.382 92 V HN 0.750 nan 8.190 nan 0.000 0.532 93 G N 0.232 109.313 108.800 0.468 0.000 2.464 93 G HA2 -0.054 3.875 3.960 -0.050 0.000 0.217 93 G HA3 -0.054 3.875 3.960 -0.050 0.000 0.217 93 G C 0.380 175.488 174.900 0.347 0.000 1.138 93 G CA 0.152 45.461 45.100 0.348 0.000 0.793 93 G HN 0.640 nan 8.290 nan 0.000 0.539 94 Y N 2.391 122.881 120.300 0.317 0.000 2.323 94 Y HA 0.513 5.036 4.550 -0.044 0.000 0.331 94 Y C 0.114 176.127 175.900 0.188 0.000 1.092 94 Y CA -0.679 57.549 58.100 0.213 0.000 1.150 94 Y CB 1.505 40.101 38.460 0.227 0.000 1.200 94 Y HN 0.060 nan 8.280 nan 0.000 0.472 95 T N 2.877 116.956 114.554 -0.791 0.000 2.906 95 T HA 0.425 4.745 4.350 -0.050 0.000 0.295 95 T C -0.954 172.634 174.700 -1.854 0.000 1.075 95 T CA -1.191 60.174 62.100 -1.224 0.000 1.005 95 T CB 1.892 70.413 68.868 -0.578 0.000 1.136 95 T HN 0.682 nan 8.240 nan 0.000 0.498 96 K N 1.332 120.206 120.400 -2.544 0.000 3.207 96 K HA 0.218 4.508 4.320 -0.050 0.000 0.166 96 K C -1.409 174.429 176.600 -1.270 0.000 1.079 96 K CA -0.672 54.604 56.287 -1.684 0.000 0.818 96 K CB 0.499 32.167 32.500 -1.387 0.000 0.967 96 K HN 0.716 nan 8.250 nan 0.000 0.594 97 W N 1.650 122.568 121.300 -0.637 0.000 2.253 97 W HA 0.243 4.922 4.660 0.031 0.000 0.322 97 W C 0.936 177.328 176.519 -0.212 0.000 1.342 97 W CA -0.627 56.551 57.345 -0.278 0.000 1.218 97 W CB 0.642 29.984 29.460 -0.197 0.000 1.205 97 W HN 0.362 nan 8.180 nan 0.000 0.551 98 A N 3.139 126.060 122.820 0.168 0.000 2.448 98 A HA 0.441 4.731 4.320 -0.050 0.000 0.239 98 A C 0.741 178.361 177.584 0.059 0.000 1.080 98 A CA -0.014 52.064 52.037 0.069 0.000 0.779 98 A CB -0.171 18.882 19.000 0.087 0.000 1.026 98 A HN 0.817 nan 8.150 nan 0.000 0.499 99 G N -0.675 108.128 108.800 0.006 0.000 2.305 99 G HA2 0.503 4.433 3.960 -0.050 0.000 0.243 99 G HA3 0.503 4.433 3.960 -0.050 0.000 0.243 99 G C 1.211 176.105 174.900 -0.009 0.000 1.288 99 G CA 0.487 45.581 45.100 -0.010 0.000 0.901 99 G HN 2.337 nan 8.290 nan 0.000 0.516 100 G N 1.047 109.833 108.800 -0.023 0.000 2.176 100 G HA2 -0.215 3.714 3.960 -0.050 0.000 0.253 100 G HA3 -0.215 3.714 3.960 -0.050 0.000 0.253 100 G C 0.319 175.191 174.900 -0.047 0.000 0.979 100 G CA 0.561 45.642 45.100 -0.032 0.000 0.641 100 G HN 0.822 nan 8.290 nan 0.000 0.530 101 Q N 0.299 120.069 119.800 -0.049 0.000 2.348 101 Q HA 0.572 4.882 4.340 -0.050 0.000 0.271 101 Q C -2.623 173.110 176.000 -0.445 0.000 1.067 101 Q CA -1.911 53.826 55.803 -0.111 0.000 0.839 101 Q CB 2.578 31.392 28.738 0.127 0.000 1.354 101 Q HN 0.315 nan 8.270 nan 0.000 0.447 102 P HA 0.158 nan 4.420 nan 0.000 0.284 102 P C -0.422 176.727 177.300 -0.252 0.000 1.253 102 P CA -0.193 62.511 63.100 -0.659 0.000 0.800 102 P CB 0.920 31.973 31.700 -1.079 0.000 0.961 103 D N 0.451 120.812 120.400 -0.064 0.000 2.469 103 D HA -0.022 4.587 4.640 -0.050 0.000 0.213 103 D C 0.423 176.786 176.300 0.105 0.000 1.135 103 D CA -0.537 53.483 54.000 0.035 0.000 0.834 103 D CB -1.005 39.852 40.800 0.096 0.000 1.009 103 D HN 0.232 nan 8.370 nan 0.000 0.507 104 N N 1.085 119.849 118.700 0.106 0.000 2.707 104 N HA -0.223 4.487 4.740 -0.050 0.000 0.253 104 N C -0.667 174.934 175.510 0.152 0.000 0.998 104 N CA 0.332 53.443 53.050 0.103 0.000 0.751 104 N CB -1.396 37.102 38.487 0.018 0.000 0.920 104 N HN 0.543 nan 8.380 nan 0.000 0.539 105 W N 1.166 122.475 121.300 0.015 0.000 2.257 105 W HA 0.009 4.626 4.660 -0.073 0.000 0.337 105 W C 0.745 177.276 176.519 0.019 0.000 1.321 105 W CA 0.969 58.325 57.345 0.018 0.000 1.267 105 W CB -0.123 29.358 29.460 0.036 0.000 1.187 105 W HN 0.563 nan 8.180 nan 0.000 0.565 106 N N 3.191 121.552 118.700 -0.563 0.000 2.708 106 N HA -0.380 4.330 4.740 -0.050 0.000 0.249 106 N C 0.273 175.668 175.510 -0.192 0.000 1.097 106 N CA 0.924 53.695 53.050 -0.464 0.000 0.710 106 N CB -1.337 36.894 38.487 -0.425 0.000 1.032 106 N HN 0.608 nan 8.380 nan 0.000 0.551 107 N N -1.495 117.127 118.700 -0.130 0.000 2.721 107 N HA -0.270 4.439 4.740 -0.050 0.000 0.249 107 N C -0.090 175.387 175.510 -0.054 0.000 1.072 107 N CA 1.235 54.236 53.050 -0.082 0.000 0.710 107 N CB -1.026 37.405 38.487 -0.094 0.000 0.993 107 N HN 0.649 nan 8.380 nan 0.000 0.547 108 A N -0.498 122.315 122.820 -0.011 0.000 2.569 108 A HA 0.277 4.567 4.320 -0.050 0.000 0.284 108 A C -0.285 177.339 177.584 0.066 0.000 0.948 108 A CA -0.404 51.644 52.037 0.018 0.000 1.007 108 A CB 0.488 19.512 19.000 0.040 0.000 1.232 108 A HN 0.362 nan 8.150 nan 0.000 0.530 109 E N 0.869 121.103 120.200 0.056 0.000 2.149 109 E HA 0.323 4.642 4.350 -0.050 0.000 0.255 109 E C -1.130 175.447 176.600 -0.039 0.000 0.888 109 E CA -0.420 56.043 56.400 0.104 0.000 0.742 109 E CB 1.078 30.901 29.700 0.205 0.000 1.164 109 E HN 0.193 nan 8.360 nan 0.000 0.422 110 D N 1.624 121.822 120.400 -0.337 0.000 2.513 110 D HA 0.091 4.701 4.640 -0.050 0.000 0.222 110 D C -0.813 174.876 176.300 -1.017 0.000 1.210 110 D CA 0.169 53.715 54.000 -0.756 0.000 0.825 110 D CB 0.420 40.563 40.800 -1.094 0.000 1.037 110 D HN 0.366 nan 8.370 nan 0.000 0.506 111 Y N 0.220 120.486 120.300 -0.057 0.000 2.361 111 Y HA 0.576 5.104 4.550 -0.037 0.000 0.337 111 Y C 0.992 176.999 175.900 0.179 0.000 0.965 111 Y CA -1.350 56.542 58.100 -0.345 0.000 1.091 111 Y CB 1.992 39.875 38.460 -0.961 0.000 1.182 111 Y HN -0.214 nan 8.280 nan 0.000 0.450 112 G N 2.278 111.274 108.800 0.327 0.000 2.476 112 G HA2 0.554 4.484 3.960 -0.050 0.000 0.269 112 G HA3 0.554 4.484 3.960 -0.050 0.000 0.269 112 G C -1.190 173.961 174.900 0.418 0.000 1.195 112 G CA -0.486 44.788 45.100 0.291 0.000 0.843 112 G HN 0.655 nan 8.290 nan 0.000 0.545 113 Q N 0.523 120.463 119.800 0.233 0.000 2.426 113 Q HA 0.359 4.669 4.340 -0.050 0.000 0.278 113 Q C -1.419 174.739 176.000 0.263 0.000 1.007 113 Q CA -0.946 54.952 55.803 0.158 0.000 0.850 113 Q CB 1.219 29.924 28.738 -0.055 0.000 1.427 113 Q HN 0.467 nan 8.270 nan 0.000 0.391 114 F N 1.516 121.467 119.950 0.001 0.000 2.484 114 F HA 0.308 4.803 4.527 -0.054 0.000 0.360 114 F C 1.102 177.054 175.800 0.254 0.000 1.101 114 F CA -0.723 57.400 58.000 0.204 0.000 1.251 114 F CB 0.842 40.031 39.000 0.316 0.000 1.132 114 F HN 0.336 nan 8.300 nan 0.000 0.570 115 R N 1.717 122.524 120.500 0.512 0.000 2.577 115 R HA 0.061 4.371 4.340 -0.050 0.000 0.269 115 R C 1.327 178.046 176.300 0.698 0.000 1.084 115 R CA -0.556 55.822 56.100 0.463 0.000 1.163 115 R CB 0.472 30.915 30.300 0.238 0.000 1.100 115 R HN 0.688 nan 8.270 nan 0.000 0.547 116 H N -0.812 118.558 119.070 0.499 0.000 2.556 116 H HA 0.014 4.539 4.556 -0.051 0.000 0.268 116 H C 0.014 175.499 175.328 0.262 0.000 0.996 116 H CA 0.444 56.661 56.048 0.282 0.000 1.157 116 H CB 0.022 29.767 29.762 -0.028 0.000 1.355 116 H HN 0.487 nan 8.280 nan 0.000 0.597 117 T N -1.994 112.449 114.554 -0.186 0.000 2.949 117 T HA 0.306 4.626 4.350 -0.050 0.000 0.287 117 T C 0.059 174.648 174.700 -0.186 0.000 1.034 117 T CA -0.690 61.276 62.100 -0.224 0.000 1.018 117 T CB 2.102 70.777 68.868 -0.322 0.000 1.135 117 T HN 0.275 nan 8.240 nan 0.000 0.532 118 E N -0.086 119.993 120.200 -0.202 0.000 2.297 118 E HA -0.191 4.128 4.350 -0.050 0.000 0.228 118 E C 0.912 177.268 176.600 -0.408 0.000 1.213 118 E CA 0.550 56.806 56.400 -0.239 0.000 0.712 118 E CB -1.905 27.688 29.700 -0.179 0.000 1.202 118 E HN 1.495 nan 8.360 nan 0.000 0.376 119 G N -1.098 107.318 108.800 -0.640 0.000 2.187 119 G HA2 -0.199 3.730 3.960 -0.050 0.000 0.261 119 G HA3 -0.199 3.730 3.960 -0.050 0.000 0.261 119 G C 0.829 174.870 174.900 -1.431 0.000 1.000 119 G CA 0.884 45.351 45.100 -1.055 0.000 0.718 119 G HN 1.550 nan 8.290 nan 0.000 0.519 120 G N -1.792 106.284 108.800 -1.207 0.000 2.140 120 G HA2 0.254 4.184 3.960 -0.050 0.000 0.211 120 G HA3 0.254 4.184 3.960 -0.050 0.000 0.211 120 G C 0.753 175.424 174.900 -0.381 0.000 1.013 120 G CA 0.900 45.645 45.100 -0.591 0.000 0.705 120 G HN 2.289 nan 8.290 nan 0.000 0.508 121 A N -0.311 122.348 122.820 -0.267 0.000 2.587 121 A HA 0.392 4.682 4.320 -0.050 0.000 0.233 121 A C 0.653 178.320 177.584 0.139 0.000 1.049 121 A CA 0.625 52.561 52.037 -0.168 0.000 0.754 121 A CB 0.150 19.066 19.000 -0.139 0.000 0.977 121 A HN 0.756 nan 8.150 nan 0.000 0.509 122 W N 1.103 122.328 121.300 -0.125 0.000 2.316 122 W HA 0.521 5.143 4.660 -0.063 0.000 0.321 122 W C 0.292 176.909 176.519 0.162 0.000 1.203 122 W CA -0.905 56.403 57.345 -0.061 0.000 1.214 122 W CB 0.425 29.592 29.460 -0.489 0.000 1.169 122 W HN 0.815 nan 8.180 nan 0.000 0.561 123 N N 1.625 120.593 118.700 0.446 0.000 2.265 123 N HA 0.245 4.955 4.740 -0.050 0.000 0.300 123 N C -1.477 174.295 175.510 0.436 0.000 1.148 123 N CA -0.532 52.763 53.050 0.408 0.000 0.772 123 N CB 1.394 40.027 38.487 0.243 0.000 1.434 123 N HN 0.315 nan 8.380 nan 0.000 0.481 124 D N 1.078 121.704 120.400 0.376 0.000 2.225 124 D HA 0.328 4.938 4.640 -0.050 0.000 0.248 124 D C -0.610 175.875 176.300 0.307 0.000 1.096 124 D CA -0.232 53.967 54.000 0.332 0.000 0.863 124 D CB 0.903 41.876 40.800 0.289 0.000 1.156 124 D HN 0.394 nan 8.370 nan 0.000 0.450 125 N N -0.035 118.897 118.700 0.388 0.000 3.038 125 N HA 0.374 5.084 4.740 -0.050 0.000 0.307 125 N C -1.020 174.764 175.510 0.456 0.000 1.441 125 N CA -0.521 52.769 53.050 0.400 0.000 0.772 125 N CB 2.022 40.754 38.487 0.408 0.000 1.651 125 N HN 0.548 nan 8.380 nan 0.000 0.593 126 S N -0.929 115.035 115.700 0.439 0.000 2.745 126 S HA 0.654 5.094 4.470 -0.050 0.000 0.292 126 S C 0.919 175.728 174.600 0.349 0.000 1.133 126 S CA -0.072 58.357 58.200 0.381 0.000 0.998 126 S CB 1.225 64.586 63.200 0.267 0.000 1.087 126 S HN 0.629 nan 8.310 nan 0.000 0.551 127 A N 0.104 123.058 122.820 0.223 0.000 2.172 127 A HA 0.332 4.621 4.320 -0.050 0.000 0.216 127 A C 1.995 179.604 177.584 0.041 0.000 1.154 127 A CA 1.252 53.268 52.037 -0.035 0.000 0.701 127 A CB -1.261 17.729 19.000 -0.017 0.000 0.789 127 A HN 1.245 nan 8.150 nan 0.000 0.465 128 A N -0.702 122.196 122.820 0.131 0.000 2.095 128 A HA 0.628 4.918 4.320 -0.050 0.000 0.212 128 A C 1.418 179.118 177.584 0.193 0.000 1.162 128 A CA 0.709 52.826 52.037 0.132 0.000 0.753 128 A CB -0.551 18.520 19.000 0.118 0.000 0.840 128 A HN 0.850 nan 8.150 nan 0.000 0.468 129 A N -0.111 122.884 122.820 0.292 0.000 2.386 129 A HA 0.501 4.791 4.320 -0.050 0.000 0.246 129 A C 0.099 177.948 177.584 0.441 0.000 1.089 129 A CA 0.026 52.264 52.037 0.336 0.000 0.790 129 A CB 0.150 19.384 19.000 0.390 0.000 1.042 129 A HN 0.515 nan 8.150 nan 0.000 0.497 130 Q N -0.724 119.253 119.800 0.294 0.000 2.377 130 Q HA 0.665 4.975 4.340 -0.050 0.000 0.271 130 Q C -0.720 175.317 176.000 0.062 0.000 1.077 130 Q CA -0.596 55.380 55.803 0.289 0.000 0.820 130 Q CB 2.361 31.208 28.738 0.181 0.000 1.347 130 Q HN 1.041 nan 8.270 nan 0.000 0.444 131 A N 1.568 124.400 122.820 0.019 0.000 2.610 131 A HA 0.592 4.882 4.320 -0.050 0.000 0.291 131 A C -1.210 176.352 177.584 -0.038 0.000 1.086 131 A CA -0.876 50.965 52.037 -0.327 0.000 0.677 131 A CB 1.275 19.493 19.000 -1.303 0.000 1.278 131 A HN 0.455 nan 8.150 nan 0.000 0.414 132 K N -0.464 119.909 120.400 -0.045 0.000 2.136 132 K HA 0.533 4.823 4.320 -0.050 0.000 0.237 132 K C -0.780 175.901 176.600 0.135 0.000 1.048 132 K CA 0.184 56.517 56.287 0.076 0.000 0.880 132 K CB 0.144 32.734 32.500 0.151 0.000 1.105 132 K HN 0.900 nan 8.250 nan 0.000 0.507 133 Y N -2.357 117.916 120.300 -0.044 0.000 2.609 133 Y HA 0.650 5.169 4.550 -0.051 0.000 0.336 133 Y C -1.131 174.787 175.900 0.029 0.000 1.129 133 Y CA -1.600 56.499 58.100 -0.002 0.000 1.040 133 Y CB 1.318 39.821 38.460 0.072 0.000 1.310 133 Y HN 0.411 nan 8.280 nan 0.000 0.460 134 M N 2.871 122.553 119.600 0.138 0.000 2.263 134 M HA 0.712 5.162 4.480 -0.050 0.000 0.295 134 M C -1.965 174.456 176.300 0.201 0.000 1.028 134 M CA -0.313 55.046 55.300 0.098 0.000 0.921 134 M CB 1.354 33.954 32.600 -0.000 0.000 1.601 134 M HN 0.896 nan 8.290 nan 0.000 0.440 135 c N 3.104 121.846 118.600 0.236 0.000 2.358 135 c HA 0.833 5.372 4.570 -0.050 0.000 0.354 135 c C -0.431 173.844 174.090 0.309 0.000 1.183 135 c CA -0.802 55.701 56.329 0.290 0.000 2.150 135 c CB 1.413 44.168 42.510 0.409 0.000 2.361 135 c HN 0.890 nan 8.230 nan 0.000 0.535 136 K N 1.329 121.874 120.400 0.241 0.000 2.501 136 K HA 0.635 4.925 4.320 -0.050 0.000 0.252 136 K C -1.719 174.869 176.600 -0.021 0.000 0.934 136 K CA -0.455 55.838 56.287 0.011 0.000 0.797 136 K CB 1.025 33.380 32.500 -0.242 0.000 1.270 136 K HN 0.715 nan 8.250 nan 0.000 0.431 137 L N 2.868 124.003 121.223 -0.147 0.000 2.292 137 L HA 0.407 4.717 4.340 -0.050 0.000 0.284 137 L C -0.295 176.369 176.870 -0.344 0.000 1.065 137 L CA -0.618 53.992 54.840 -0.383 0.000 0.806 137 L CB 1.792 43.443 42.059 -0.680 0.000 1.175 137 L HN 0.654 nan 8.230 nan 0.000 0.431 138 T N 2.788 117.105 114.554 -0.395 0.000 2.809 138 T HA 0.444 4.764 4.350 -0.050 0.000 0.284 138 T C -0.449 173.993 174.700 -0.430 0.000 0.992 138 T CA -0.300 61.675 62.100 -0.209 0.000 0.957 138 T CB 0.526 69.393 68.868 -0.003 0.000 0.942 138 T HN 0.119 nan 8.240 nan 0.000 0.439 139 F N 2.722 122.636 119.950 -0.059 0.000 2.462 139 F HA 0.309 4.806 4.527 -0.050 0.000 0.354 139 F C 1.171 176.940 175.800 -0.051 0.000 1.192 139 F CA -0.783 57.175 58.000 -0.071 0.000 1.173 139 F CB 0.261 39.200 39.000 -0.102 0.000 1.402 139 F HN 0.552 nan 8.300 nan 0.000 0.595 140 E N 0.000 120.230 120.200 0.050 0.000 2.725 140 E HA 0.000 4.320 4.350 -0.050 0.000 0.291 140 E CA 0.000 56.423 56.400 0.038 0.000 0.976 140 E CB 0.000 29.709 29.700 0.014 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440