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 1fdp_1_C DATA FIRST_RESID 22 DATA SEQUENCE AEAHARPYMA SVQLNXGAHL cGGVLVAEQW VLSAAHcLED GKVQVLLGAH DATA SEQUENCE SLSQPEPSKR LYDVLRAVPH PDSQPDTIDH DLLLLQLSEK ATLGXXPAVR DATA SEQUENCE PLWQRVDDVA PGTLcDVAGW GIXXXXXXXX XDSLQHVLLP VLDRATcNTH DATA SEQUENCE HDGAITERLM cAESNXXXXX XXDSGGPLVc GXXXXGVLEG VVTSXXXXXX DATA SEQUENCE XKKPGIYTRV ASYAAWIDSV LA 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.575 177.584 -0.015 0.000 1.274 22 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 22 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 23 E N 0.639 120.830 120.200 -0.016 0.000 2.729 23 E HA 0.368 4.718 4.350 0.000 0.000 0.246 23 E C 0.237 176.832 176.600 -0.008 0.000 0.984 23 E CA 0.925 57.326 56.400 0.002 0.000 0.951 23 E CB 0.267 29.978 29.700 0.019 0.000 0.914 23 E HN 1.303 nan 8.360 nan 0.000 0.509 24 A N 5.359 128.201 122.820 0.037 0.000 2.327 24 A HA 0.407 4.727 4.320 0.000 0.000 0.283 24 A C -0.897 176.802 177.584 0.192 0.000 1.127 24 A CA -0.543 51.527 52.037 0.055 0.000 0.810 24 A CB 0.474 19.500 19.000 0.043 0.000 1.066 24 A HN 0.743 nan 8.150 nan 0.000 0.492 25 H N 1.033 120.102 119.070 -0.002 0.000 2.457 25 H HA 0.557 5.113 4.556 0.000 0.000 0.335 25 H C 1.230 176.543 175.328 -0.025 0.000 1.115 25 H CA -0.163 55.886 56.048 0.001 0.000 1.219 25 H CB 1.844 31.625 29.762 0.031 0.000 1.471 25 H HN 0.708 nan 8.280 nan 0.000 0.491 26 A N 3.411 126.253 122.820 0.037 0.000 1.940 26 A HA -0.127 4.193 4.320 0.000 0.000 0.219 26 A C 1.087 178.606 177.584 -0.109 0.000 1.176 26 A CA 1.379 53.388 52.037 -0.046 0.000 0.631 26 A CB -0.028 18.908 19.000 -0.105 0.000 0.814 26 A HN 0.595 nan 8.150 nan 0.000 0.446 27 R N -0.438 119.941 120.500 -0.202 0.000 2.724 27 R HA 0.227 4.567 4.340 0.000 0.000 0.284 27 R C -2.174 173.819 176.300 -0.511 0.000 1.481 27 R CA -1.502 54.297 56.100 -0.500 0.000 1.652 27 R CB 1.054 30.973 30.300 -0.635 0.000 1.175 27 R HN 0.305 nan 8.270 nan 0.000 0.613 28 P HA -0.178 nan 4.420 nan 0.000 0.231 28 P C 0.196 177.483 177.300 -0.022 0.000 1.158 28 P CA 1.051 64.124 63.100 -0.045 0.000 0.763 28 P CB 0.110 31.839 31.700 0.049 0.000 0.805 29 Y N -3.823 116.537 120.300 0.099 0.000 2.482 29 Y HA 0.368 4.919 4.550 0.000 0.000 0.270 29 Y C 1.122 177.100 175.900 0.131 0.000 1.152 29 Y CA -0.948 57.214 58.100 0.104 0.000 1.292 29 Y CB -0.962 37.551 38.460 0.088 0.000 1.070 29 Y HN -0.273 nan 8.280 nan 0.000 0.528 30 M N 2.355 121.852 119.600 -0.172 0.000 2.238 30 M HA 0.387 4.868 4.480 0.000 0.000 0.350 30 M C -0.094 176.389 176.300 0.305 0.000 1.321 30 M CA -0.435 54.914 55.300 0.081 0.000 1.097 30 M CB 0.183 32.712 32.600 -0.118 0.000 1.713 30 M HN 0.433 nan 8.290 nan 0.000 0.455 31 A N 3.129 126.176 122.820 0.378 0.000 2.386 31 A HA 0.643 4.963 4.320 0.000 0.000 0.311 31 A C -0.442 177.352 177.584 0.350 0.000 1.068 31 A CA -0.631 51.597 52.037 0.318 0.000 0.743 31 A CB 1.407 20.535 19.000 0.213 0.000 1.258 31 A HN 0.675 nan 8.150 nan 0.000 0.429 32 S N 1.504 117.274 115.700 0.116 0.000 2.438 32 S HA 0.502 4.972 4.470 0.000 0.000 0.316 32 S C -0.587 174.033 174.600 0.035 0.000 1.084 32 S CA -0.424 57.778 58.200 0.003 0.000 1.107 32 S CB 0.162 63.112 63.200 -0.417 0.000 0.981 32 S HN 0.735 nan 8.310 nan 0.000 0.466 33 V N 6.655 126.588 119.914 0.031 0.000 2.432 33 V HA 0.381 4.501 4.120 0.000 0.000 0.271 33 V C 0.172 176.208 176.094 -0.096 0.000 1.046 33 V CA -0.297 61.993 62.300 -0.017 0.000 0.945 33 V CB 0.891 32.711 31.823 -0.005 0.000 0.992 33 V HN 0.850 nan 8.190 nan 0.000 0.471 34 Q N 3.391 123.156 119.800 -0.057 0.000 2.387 34 Q HA 0.728 5.068 4.340 0.000 0.000 0.273 34 Q C -1.284 174.689 176.000 -0.045 0.000 1.089 34 Q CA -0.937 54.826 55.803 -0.067 0.000 0.824 34 Q CB 3.000 31.711 28.738 -0.046 0.000 1.367 34 Q HN 0.605 nan 8.270 nan 0.000 0.443 35 L N 2.772 123.967 121.223 -0.046 0.000 2.372 35 L HA 0.492 4.832 4.340 0.000 0.000 0.273 35 L C -1.181 175.674 176.870 -0.024 0.000 0.989 35 L CA 0.028 54.849 54.840 -0.031 0.000 0.841 35 L CB 0.885 42.925 42.059 -0.032 0.000 1.225 35 L HN 0.639 nan 8.230 nan 0.000 0.414 39 A N 0.392 123.200 122.820 -0.020 0.000 2.355 39 A HA 0.705 5.025 4.320 0.000 0.000 0.317 39 A C -0.519 177.063 177.584 -0.003 0.000 1.094 39 A CA -0.712 51.321 52.037 -0.006 0.000 0.764 39 A CB 0.882 19.881 19.000 -0.002 0.000 1.230 39 A HN 0.616 nan 8.150 nan 0.000 0.448 40 H N 1.617 120.636 119.070 -0.085 0.000 3.004 40 H HA 0.259 4.815 4.556 -0.000 0.000 0.316 40 H C 0.430 175.738 175.328 -0.033 0.000 1.014 40 H CA 0.491 56.480 56.048 -0.097 0.000 1.454 40 H CB 0.662 30.339 29.762 -0.142 0.000 1.472 40 H HN 0.562 nan 8.280 nan 0.000 0.571 41 L N 4.022 124.913 121.223 -0.554 0.000 2.515 41 L HA 0.350 4.690 4.340 0.000 0.000 0.202 41 L C -0.289 176.309 176.870 -0.453 0.000 1.056 41 L CA 0.773 55.394 54.840 -0.365 0.000 0.847 41 L CB 0.520 42.470 42.059 -0.182 0.000 1.131 41 L HN 0.672 nan 8.230 nan 0.000 0.484 42 c N -0.906 117.370 118.600 -0.540 0.000 3.239 42 c HA 0.740 5.310 4.570 0.000 0.000 0.317 42 c C 0.435 174.532 174.090 0.012 0.000 1.310 42 c CA -0.911 55.293 56.329 -0.208 0.000 1.371 42 c CB 0.961 43.442 42.510 -0.048 0.000 1.714 42 c HN 0.534 nan 8.230 nan 0.000 0.473 43 G N 0.269 109.225 108.800 0.260 0.000 2.537 43 G HA2 0.655 4.615 3.960 0.000 0.000 0.273 43 G HA3 0.655 4.615 3.960 0.000 0.000 0.273 43 G C -0.104 174.956 174.900 0.266 0.000 1.189 43 G CA 0.409 45.760 45.100 0.418 0.000 0.881 43 G HN 1.334 nan 8.290 nan 0.000 0.535 44 G N -2.138 106.838 108.800 0.294 0.000 2.649 44 G HA2 0.576 4.536 3.960 0.000 0.000 0.290 44 G HA3 0.576 4.536 3.960 0.000 0.000 0.290 44 G C -1.866 173.184 174.900 0.251 0.000 1.426 44 G CA -0.429 44.802 45.100 0.219 0.000 0.794 44 G HN 1.006 nan 8.290 nan 0.000 0.483 45 V N 0.456 120.497 119.914 0.212 0.000 2.638 45 V HA 0.469 4.589 4.120 0.000 0.000 0.306 45 V C -0.472 175.744 176.094 0.204 0.000 1.052 45 V CA -0.753 61.697 62.300 0.250 0.000 0.885 45 V CB 1.638 33.577 31.823 0.194 0.000 0.999 45 V HN 0.770 nan 8.190 nan 0.000 0.424 46 L N 6.098 127.460 121.223 0.232 0.000 2.369 46 L HA 0.330 4.670 4.340 0.000 0.000 0.279 46 L C 0.855 177.837 176.870 0.187 0.000 1.108 46 L CA 0.596 55.544 54.840 0.181 0.000 0.852 46 L CB 1.271 43.427 42.059 0.162 0.000 1.169 46 L HN 0.664 nan 8.230 nan 0.000 0.452 47 V N 2.161 122.183 119.914 0.180 0.000 3.528 47 V HA 0.789 4.909 4.120 0.000 0.000 0.294 47 V C 0.468 176.697 176.094 0.225 0.000 1.404 47 V CA 0.479 62.908 62.300 0.215 0.000 1.065 47 V CB -0.579 31.348 31.823 0.174 0.000 0.904 47 V HN 0.842 nan 8.190 nan 0.000 0.435 48 A N -0.697 122.247 122.820 0.207 0.000 2.610 48 A HA 0.585 4.905 4.320 0.000 0.000 0.291 48 A C 0.499 178.174 177.584 0.152 0.000 1.086 48 A CA 0.043 52.203 52.037 0.204 0.000 0.677 48 A CB 1.011 20.188 19.000 0.295 0.000 1.278 48 A HN 0.022 nan 8.150 nan 0.000 0.414 49 E N -0.375 119.891 120.200 0.110 0.000 2.097 49 E HA -0.248 4.102 4.350 0.000 0.000 0.196 49 E C 1.193 177.768 176.600 -0.041 0.000 1.000 49 E CA 1.964 58.385 56.400 0.035 0.000 0.804 49 E CB 0.196 29.915 29.700 0.032 0.000 0.740 49 E HN 0.590 nan 8.360 nan 0.000 0.454 50 Q N -1.432 118.352 119.800 -0.028 0.000 2.179 50 Q HA 0.065 4.405 4.340 0.000 0.000 0.213 50 Q C -1.192 174.550 176.000 -0.431 0.000 0.833 50 Q CA -0.314 55.338 55.803 -0.252 0.000 0.990 50 Q CB 0.599 29.152 28.738 -0.308 0.000 1.132 50 Q HN 0.071 nan 8.270 nan 0.000 0.493 51 W N -0.243 121.020 121.300 -0.062 0.000 2.785 51 W HA 0.561 5.221 4.660 0.000 0.000 0.333 51 W C -0.966 175.533 176.519 -0.034 0.000 1.062 51 W CA -0.702 56.611 57.345 -0.053 0.000 1.233 51 W CB 1.602 31.028 29.460 -0.057 0.000 1.413 51 W HN -0.334 nan 8.180 nan 0.000 0.489 52 V N 4.454 124.504 119.914 0.226 0.000 2.540 52 V HA 0.442 4.562 4.120 0.000 0.000 0.302 52 V C -0.923 175.264 176.094 0.156 0.000 1.035 52 V CA -1.043 61.349 62.300 0.154 0.000 0.873 52 V CB 1.684 33.566 31.823 0.098 0.000 0.992 52 V HN 0.370 nan 8.190 nan 0.000 0.428 53 L N 4.467 125.757 121.223 0.111 0.000 2.309 53 L HA 0.857 5.197 4.340 0.000 0.000 0.282 53 L C 0.008 176.931 176.870 0.088 0.000 1.036 53 L CA 1.093 55.974 54.840 0.069 0.000 0.806 53 L CB 1.703 43.750 42.059 -0.019 0.000 1.220 53 L HN 0.766 nan 8.230 nan 0.000 0.429 54 S N 2.723 118.473 115.700 0.083 0.000 2.973 54 S HA 0.903 5.373 4.470 0.000 0.000 0.317 54 S C -1.363 173.261 174.600 0.040 0.000 1.196 54 S CA -0.142 58.103 58.200 0.075 0.000 0.894 54 S CB 0.974 64.222 63.200 0.081 0.000 1.292 54 S HN 0.991 nan 8.310 nan 0.000 0.614 55 A N 0.668 123.502 122.820 0.023 0.000 2.292 55 A HA 0.755 5.075 4.320 0.000 0.000 0.319 55 A C 1.063 178.634 177.584 -0.020 0.000 1.206 55 A CA 0.144 52.162 52.037 -0.031 0.000 0.835 55 A CB 0.607 19.585 19.000 -0.036 0.000 1.164 55 A HN 1.276 nan 8.150 nan 0.000 0.505 56 A N 1.223 123.998 122.820 -0.074 0.000 1.940 56 A HA -0.193 4.127 4.320 0.000 0.000 0.219 56 A C 1.674 179.292 177.584 0.057 0.000 1.176 56 A CA 2.143 54.166 52.037 -0.024 0.000 0.631 56 A CB -1.204 17.749 19.000 -0.079 0.000 0.814 56 A HN 1.015 nan 8.150 nan 0.000 0.446 57 H N -1.608 117.448 119.070 -0.023 0.000 2.457 57 H HA -0.176 4.381 4.556 0.000 0.000 0.297 57 H C 2.203 177.521 175.328 -0.017 0.000 1.092 57 H CA 0.803 56.837 56.048 -0.023 0.000 1.309 57 H CB -0.219 29.522 29.762 -0.034 0.000 1.382 57 H HN 0.598 nan 8.280 nan 0.000 0.535 58 c N 0.450 119.114 118.600 0.108 0.000 2.413 58 c HA -0.153 4.417 4.570 0.000 0.000 0.276 58 c C 2.156 176.266 174.090 0.032 0.000 1.248 58 c CA 0.693 57.051 56.329 0.048 0.000 1.742 58 c CB -0.717 41.809 42.510 0.026 0.000 2.017 58 c HN 0.512 nan 8.230 nan 0.000 0.481 59 L N 0.999 122.248 121.223 0.044 0.000 2.737 59 L HA 0.097 4.437 4.340 0.000 0.000 0.236 59 L C 1.294 178.185 176.870 0.035 0.000 1.219 59 L CA 0.279 55.139 54.840 0.033 0.000 1.021 59 L CB -0.783 41.300 42.059 0.040 0.000 1.291 59 L HN 0.384 nan 8.230 nan 0.000 0.470 60 E N 1.573 121.795 120.200 0.038 0.000 2.431 60 E HA -0.181 4.169 4.350 0.000 0.000 0.208 60 E C 0.203 176.807 176.600 0.006 0.000 1.299 60 E CA 0.783 57.197 56.400 0.023 0.000 1.080 60 E CB -0.187 29.509 29.700 -0.005 0.000 1.114 60 E HN 0.690 nan 8.360 nan 0.000 0.489 61 D N -5.654 114.746 120.400 0.000 0.000 2.932 61 D HA -0.113 4.527 4.640 0.000 0.000 0.167 61 D C 0.600 176.898 176.300 -0.003 0.000 0.726 61 D CA 0.724 54.723 54.000 -0.001 0.000 0.857 61 D CB -1.452 39.347 40.800 -0.003 0.000 1.392 61 D HN 0.229 nan 8.370 nan 0.000 0.526 62 G N -0.243 108.555 108.800 -0.004 0.000 2.642 62 G HA2 0.564 4.524 3.960 0.000 0.000 0.291 62 G HA3 0.564 4.524 3.960 0.000 0.000 0.291 62 G C -0.883 174.014 174.900 -0.006 0.000 1.345 62 G CA -0.644 44.452 45.100 -0.006 0.000 1.043 62 G HN 0.261 nan 8.290 nan 0.000 0.528 63 K N -0.075 120.321 120.400 -0.008 0.000 2.253 63 K HA 0.491 4.811 4.320 0.000 0.000 0.277 63 K C -0.802 175.792 176.600 -0.009 0.000 1.053 63 K CA -0.310 55.972 56.287 -0.008 0.000 0.892 63 K CB 1.012 33.507 32.500 -0.010 0.000 1.102 63 K HN 0.127 nan 8.250 nan 0.000 0.469 64 V N 5.752 125.663 119.914 -0.006 0.000 2.394 64 V HA 0.380 4.500 4.120 0.000 0.000 0.282 64 V C -0.291 175.803 176.094 -0.001 0.000 1.031 64 V CA -0.429 61.868 62.300 -0.005 0.000 0.881 64 V CB 1.204 33.026 31.823 -0.000 0.000 0.982 64 V HN 0.843 nan 8.190 nan 0.000 0.451 65 Q N 2.950 122.750 119.800 -0.000 0.000 2.553 65 Q HA 0.753 5.093 4.340 0.000 0.000 0.293 65 Q C -1.747 174.268 176.000 0.026 0.000 1.038 65 Q CA -0.908 54.904 55.803 0.015 0.000 0.777 65 Q CB 3.086 31.830 28.738 0.009 0.000 1.487 65 Q HN 0.454 nan 8.270 nan 0.000 0.426 66 V N 1.865 121.818 119.914 0.064 0.000 2.443 66 V HA 0.338 4.459 4.120 0.000 0.000 0.293 66 V C -1.242 174.934 176.094 0.137 0.000 1.021 66 V CA -0.656 61.692 62.300 0.081 0.000 0.848 66 V CB 1.579 33.444 31.823 0.070 0.000 0.998 66 V HN 0.552 nan 8.190 nan 0.000 0.424 67 L N 7.105 128.375 121.223 0.077 0.000 2.264 67 L HA 0.649 4.989 4.340 0.000 0.000 0.289 67 L C -0.649 176.296 176.870 0.124 0.000 1.044 67 L CA 0.507 55.393 54.840 0.076 0.000 0.807 67 L CB 0.718 42.756 42.059 -0.036 0.000 1.192 67 L HN 0.525 nan 8.230 nan 0.000 0.425 68 L N 4.323 125.666 121.223 0.201 0.000 2.304 68 L HA 0.636 4.976 4.340 0.000 0.000 0.268 68 L C 1.215 178.195 176.870 0.183 0.000 1.010 68 L CA -0.642 54.321 54.840 0.204 0.000 0.813 68 L CB 1.472 43.667 42.059 0.228 0.000 1.315 68 L HN 0.786 nan 8.230 nan 0.000 0.445 69 G N 0.753 109.662 108.800 0.183 0.000 2.203 69 G HA2 -0.213 3.747 3.960 0.000 0.000 0.263 69 G HA3 -0.213 3.747 3.960 0.000 0.000 0.263 69 G C 0.115 175.171 174.900 0.260 0.000 1.012 69 G CA 0.356 45.547 45.100 0.152 0.000 0.749 69 G HN 0.903 nan 8.290 nan 0.000 0.512 70 A N -1.201 121.823 122.820 0.339 0.000 2.305 70 A HA 0.811 5.131 4.320 0.000 0.000 0.322 70 A C 0.427 178.322 177.584 0.518 0.000 1.187 70 A CA 0.619 52.887 52.037 0.385 0.000 0.825 70 A CB 1.053 20.168 19.000 0.191 0.000 1.164 70 A HN 0.745 nan 8.150 nan 0.000 0.498 71 H N 1.654 120.899 119.070 0.291 0.000 2.368 71 H HA 0.263 4.819 4.556 -0.000 0.000 0.311 71 H C 1.075 176.571 175.328 0.281 0.000 1.042 71 H CA 1.329 57.420 56.048 0.072 0.000 1.377 71 H CB 0.301 29.876 29.762 -0.313 0.000 1.473 71 H HN 0.618 nan 8.280 nan 0.000 0.593 72 S N -0.087 115.810 115.700 0.329 0.000 2.508 72 S HA 0.199 4.669 4.470 0.000 0.000 0.284 72 S C 1.078 175.756 174.600 0.129 0.000 1.192 72 S CA -0.677 57.660 58.200 0.229 0.000 1.070 72 S CB 0.766 64.081 63.200 0.191 0.000 1.004 72 S HN 0.462 nan 8.310 nan 0.000 0.493 73 L N 3.752 124.983 121.223 0.012 0.000 2.240 73 L HA 0.036 4.376 4.340 0.000 0.000 0.211 73 L C 2.409 179.232 176.870 -0.080 0.000 1.106 73 L CA 1.109 55.845 54.840 -0.174 0.000 0.793 73 L CB -0.276 41.588 42.059 -0.326 0.000 0.927 73 L HN 0.875 nan 8.230 nan 0.000 0.446 74 S N -2.659 113.030 115.700 -0.018 0.000 2.497 74 S HA 0.108 4.578 4.470 0.000 0.000 0.221 74 S C 0.908 175.516 174.600 0.013 0.000 1.037 74 S CA -0.486 57.710 58.200 -0.006 0.000 0.920 74 S CB 0.213 63.414 63.200 0.002 0.000 0.800 74 S HN 0.157 nan 8.310 nan 0.000 0.505 75 Q N 2.508 122.330 119.800 0.037 0.000 2.259 75 Q HA 0.481 4.821 4.340 0.000 0.000 0.246 75 Q C -2.864 173.164 176.000 0.048 0.000 0.920 75 Q CA -2.516 53.313 55.803 0.044 0.000 0.895 75 Q CB 0.256 29.030 28.738 0.059 0.000 1.220 75 Q HN 0.207 nan 8.270 nan 0.000 0.439 76 P HA 0.097 nan 4.420 nan 0.000 0.271 76 P C -0.859 176.470 177.300 0.049 0.000 1.226 76 P CA 0.281 63.400 63.100 0.032 0.000 0.765 76 P CB 0.549 32.260 31.700 0.019 0.000 0.835 77 E N 4.400 124.634 120.200 0.056 0.000 2.292 77 E HA 0.205 4.555 4.350 0.000 0.000 0.272 77 E C -1.716 174.904 176.600 0.033 0.000 0.881 77 E CA -1.861 54.582 56.400 0.072 0.000 0.754 77 E CB 1.703 31.492 29.700 0.149 0.000 1.201 77 E HN 0.283 nan 8.360 nan 0.000 0.425 78 P HA -0.180 nan 4.420 nan 0.000 0.218 78 P C 1.123 178.409 177.300 -0.024 0.000 1.149 78 P CA 1.202 64.297 63.100 -0.009 0.000 0.817 78 P CB 0.232 31.924 31.700 -0.013 0.000 0.785 79 S N -1.548 114.123 115.700 -0.049 0.000 2.527 79 S HA 0.036 4.506 4.470 0.000 0.000 0.222 79 S C 0.975 175.569 174.600 -0.009 0.000 0.985 79 S CA -0.048 58.113 58.200 -0.065 0.000 0.921 79 S CB -0.658 62.426 63.200 -0.193 0.000 0.772 79 S HN 0.091 nan 8.310 nan 0.000 0.529 80 K N 1.823 122.234 120.400 0.019 0.000 2.416 80 K HA 0.266 4.586 4.320 0.000 0.000 0.283 80 K C -0.056 176.544 176.600 0.000 0.000 1.037 80 K CA 0.213 56.524 56.287 0.040 0.000 0.995 80 K CB 0.370 32.899 32.500 0.049 0.000 0.938 80 K HN 0.247 nan 8.250 nan 0.000 0.475 81 R N 3.658 124.162 120.500 0.006 0.000 2.508 81 R HA 0.218 4.558 4.340 0.000 0.000 0.283 81 R C -1.758 174.460 176.300 -0.137 0.000 1.120 81 R CA -0.829 55.203 56.100 -0.112 0.000 0.958 81 R CB 0.801 31.000 30.300 -0.167 0.000 1.215 81 R HN 0.349 nan 8.270 nan 0.000 0.427 82 L N 4.414 125.512 121.223 -0.209 0.000 2.326 82 L HA 0.467 4.807 4.340 0.000 0.000 0.278 82 L C -1.394 175.316 176.870 -0.267 0.000 1.092 82 L CA 0.043 54.809 54.840 -0.124 0.000 0.810 82 L CB 0.799 42.806 42.059 -0.087 0.000 1.153 82 L HN 0.535 nan 8.230 nan 0.000 0.439 83 Y N 1.967 122.252 120.300 -0.025 0.000 2.499 83 Y HA 0.437 4.987 4.550 0.000 0.000 0.347 83 Y C -0.023 175.854 175.900 -0.038 0.000 0.987 83 Y CA -1.022 57.059 58.100 -0.033 0.000 1.044 83 Y CB 1.512 39.950 38.460 -0.037 0.000 1.245 83 Y HN 0.523 nan 8.280 nan 0.000 0.461 84 D N 0.637 121.106 120.400 0.116 0.000 2.348 84 D HA 0.396 5.036 4.640 0.000 0.000 0.249 84 D C -0.856 175.462 176.300 0.030 0.000 1.110 84 D CA -0.176 53.851 54.000 0.045 0.000 0.967 84 D CB 1.866 42.676 40.800 0.017 0.000 1.139 84 D HN 0.152 nan 8.370 nan 0.000 0.466 85 V N 2.327 122.239 119.914 -0.003 0.000 2.394 85 V HA 0.146 4.266 4.120 0.000 0.000 0.282 85 V C 1.394 177.454 176.094 -0.056 0.000 1.031 85 V CA -0.379 61.897 62.300 -0.040 0.000 0.881 85 V CB 1.636 33.444 31.823 -0.025 0.000 0.982 85 V HN 0.465 nan 8.190 nan 0.000 0.451 86 L N 4.423 125.582 121.223 -0.106 0.000 2.095 86 L HA 0.164 4.504 4.340 0.000 0.000 0.204 86 L C 0.843 177.671 176.870 -0.070 0.000 1.080 86 L CA 1.138 55.919 54.840 -0.098 0.000 0.759 86 L CB 0.116 42.081 42.059 -0.157 0.000 0.914 86 L HN 0.754 nan 8.230 nan 0.000 0.439 87 R N -1.488 118.962 120.500 -0.084 0.000 2.634 87 R HA 0.643 4.983 4.340 0.000 0.000 0.263 87 R C -1.382 174.935 176.300 0.028 0.000 1.060 87 R CA -0.613 55.481 56.100 -0.010 0.000 0.898 87 R CB 1.256 31.572 30.300 0.026 0.000 1.253 87 R HN -0.148 nan 8.270 nan 0.000 0.461 88 A N 1.864 124.729 122.820 0.075 0.000 2.291 88 A HA 0.580 4.900 4.320 0.000 0.000 0.311 88 A C -0.670 177.011 177.584 0.161 0.000 1.224 88 A CA -0.814 51.292 52.037 0.115 0.000 0.821 88 A CB 1.274 20.322 19.000 0.080 0.000 1.172 88 A HN 0.412 nan 8.150 nan 0.000 0.494 89 V N 5.667 125.722 119.914 0.236 0.000 2.259 89 V HA 0.312 4.432 4.120 0.000 0.000 0.267 89 V C -2.173 174.121 176.094 0.333 0.000 1.051 89 V CA -1.398 61.058 62.300 0.260 0.000 0.830 89 V CB 0.628 32.603 31.823 0.254 0.000 1.080 89 V HN 0.791 nan 8.190 nan 0.000 0.467 90 P HA 0.133 nan 4.420 nan 0.000 0.277 90 P C -0.132 177.210 177.300 0.070 0.000 1.240 90 P CA -0.348 62.847 63.100 0.158 0.000 0.798 90 P CB 0.664 32.411 31.700 0.078 0.000 0.979 91 H N 4.247 123.098 119.070 -0.366 0.000 3.094 91 H HA -0.017 4.539 4.556 0.000 0.000 0.320 91 H C -1.145 173.932 175.328 -0.420 0.000 1.000 91 H CA -0.626 54.877 56.048 -0.909 0.000 1.413 91 H CB 0.451 29.552 29.762 -1.101 0.000 1.405 91 H HN 0.238 nan 8.280 nan 0.000 0.586 92 P HA -0.143 nan 4.420 nan 0.000 0.217 92 P C 0.367 177.643 177.300 -0.039 0.000 1.148 92 P CA 1.236 64.213 63.100 -0.206 0.000 0.828 92 P CB 0.410 31.971 31.700 -0.232 0.000 0.783 93 D N -0.754 119.724 120.400 0.131 0.000 2.340 93 D HA 0.025 4.665 4.640 0.000 0.000 0.217 93 D C 0.685 177.072 176.300 0.143 0.000 1.081 93 D CA 0.248 54.294 54.000 0.076 0.000 0.842 93 D CB -0.035 40.686 40.800 -0.131 0.000 0.934 93 D HN 0.251 nan 8.370 nan 0.000 0.511 94 S N 0.007 115.765 115.700 0.097 0.000 2.585 94 S HA 0.350 4.820 4.470 0.000 0.000 0.273 94 S C 0.109 174.740 174.600 0.051 0.000 1.339 94 S CA -0.486 57.732 58.200 0.029 0.000 1.028 94 S CB 2.236 65.401 63.200 -0.057 0.000 0.906 94 S HN 0.053 nan 8.310 nan 0.000 0.528 95 Q N 0.701 120.541 119.800 0.067 0.000 2.353 95 Q HA 0.292 4.632 4.340 0.000 0.000 0.275 95 Q C -2.357 173.750 176.000 0.178 0.000 1.029 95 Q CA -2.019 53.840 55.803 0.092 0.000 0.848 95 Q CB 2.397 31.175 28.738 0.068 0.000 1.390 95 Q HN 0.373 nan 8.270 nan 0.000 0.401 96 P HA -0.170 nan 4.420 nan 0.000 0.216 96 P C -0.004 177.258 177.300 -0.064 0.000 1.153 96 P CA 1.432 64.536 63.100 0.006 0.000 0.858 96 P CB 0.293 31.968 31.700 -0.042 0.000 0.789 97 D N -1.128 119.272 120.400 -0.001 0.000 2.325 97 D HA 0.045 4.685 4.640 0.000 0.000 0.234 97 D C 0.748 177.064 176.300 0.027 0.000 1.122 97 D CA 0.602 54.594 54.000 -0.013 0.000 0.850 97 D CB -0.279 40.514 40.800 -0.013 0.000 0.921 97 D HN 0.291 nan 8.370 nan 0.000 0.513 98 T N -2.572 112.036 114.554 0.090 0.000 2.864 98 T HA 0.490 4.840 4.350 0.000 0.000 0.299 98 T C 0.771 175.525 174.700 0.091 0.000 1.166 98 T CA -0.949 61.185 62.100 0.058 0.000 1.007 98 T CB 1.402 70.274 68.868 0.007 0.000 1.219 98 T HN 0.015 nan 8.240 nan 0.000 0.506 99 I N -1.739 118.825 120.570 -0.011 0.000 3.956 99 I HA 0.415 4.585 4.170 0.000 0.000 0.333 99 I C -0.554 175.434 176.117 -0.215 0.000 1.302 99 I CA -0.581 60.674 61.300 -0.076 0.000 1.122 99 I CB 0.027 37.995 38.000 -0.053 0.000 1.013 99 I HN 0.385 nan 8.210 nan 0.000 0.405 100 D N 2.524 122.757 120.400 -0.280 0.000 2.302 100 D HA 0.121 4.761 4.640 0.000 0.000 0.248 100 D C 0.223 176.146 176.300 -0.628 0.000 1.094 100 D CA -0.023 53.637 54.000 -0.567 0.000 0.897 100 D CB 0.343 40.681 40.800 -0.770 0.000 1.200 100 D HN 0.283 nan 8.370 nan 0.000 0.429 101 H N -0.044 118.849 119.070 -0.295 0.000 2.713 101 H HA -0.183 4.373 4.556 0.000 0.000 0.311 101 H C -0.183 174.782 175.328 -0.605 0.000 1.175 101 H CA 0.406 56.050 56.048 -0.673 0.000 1.143 101 H CB -1.789 27.504 29.762 -0.780 0.000 1.434 101 H HN 0.417 nan 8.280 nan 0.000 0.418 102 D N 0.916 121.047 120.400 -0.448 0.000 2.982 102 D HA 0.243 4.883 4.640 0.000 0.000 0.238 102 D C 0.309 176.409 176.300 -0.332 0.000 1.168 102 D CA 0.055 53.803 54.000 -0.421 0.000 0.947 102 D CB -0.395 40.127 40.800 -0.462 0.000 1.147 102 D HN 0.418 nan 8.370 nan 0.000 0.450 103 L N 0.919 121.937 121.223 -0.342 0.000 2.334 103 L HA 0.570 4.910 4.340 0.000 0.000 0.273 103 L C -0.624 176.246 176.870 0.001 0.000 1.013 103 L CA -1.266 53.465 54.840 -0.182 0.000 0.816 103 L CB 2.030 43.958 42.059 -0.220 0.000 1.278 103 L HN 0.002 nan 8.230 nan 0.000 0.431 104 L N 3.342 124.643 121.223 0.130 0.000 2.476 104 L HA 0.543 4.883 4.340 0.000 0.000 0.269 104 L C -1.601 175.402 176.870 0.223 0.000 0.965 104 L CA -0.013 54.947 54.840 0.200 0.000 0.845 104 L CB 1.784 43.907 42.059 0.106 0.000 1.259 104 L HN 0.429 nan 8.230 nan 0.000 0.403 105 L N 5.950 127.338 121.223 0.274 0.000 2.296 105 L HA 0.584 4.924 4.340 0.000 0.000 0.286 105 L C -1.090 175.999 176.870 0.364 0.000 1.023 105 L CA -0.542 54.438 54.840 0.233 0.000 0.812 105 L CB 1.646 43.686 42.059 -0.032 0.000 1.223 105 L HN 0.567 nan 8.230 nan 0.000 0.421 106 L N 3.898 125.316 121.223 0.324 0.000 2.333 106 L HA 0.455 4.795 4.340 0.000 0.000 0.280 106 L C -0.208 176.602 176.870 -0.099 0.000 1.004 106 L CA -0.240 54.686 54.840 0.142 0.000 0.820 106 L CB 1.700 43.797 42.059 0.064 0.000 1.247 106 L HN 0.541 nan 8.230 nan 0.000 0.416 107 Q N 3.207 122.698 119.800 -0.515 0.000 2.256 107 Q HA 0.524 4.864 4.340 0.000 0.000 0.254 107 Q C -0.989 174.694 176.000 -0.527 0.000 0.916 107 Q CA -0.620 54.526 55.803 -1.096 0.000 0.932 107 Q CB 1.155 29.038 28.738 -1.424 0.000 1.207 107 Q HN 0.555 nan 8.270 nan 0.000 0.426 108 L N 2.031 122.968 121.223 -0.476 0.000 2.436 108 L HA 0.142 4.482 4.340 0.000 0.000 0.265 108 L C 1.670 178.419 176.870 -0.201 0.000 1.168 108 L CA -0.268 54.406 54.840 -0.277 0.000 0.815 108 L CB 0.917 42.756 42.059 -0.366 0.000 1.109 108 L HN 0.839 nan 8.230 nan 0.000 0.462 109 S N -0.005 115.659 115.700 -0.059 0.000 2.440 109 S HA -0.149 4.321 4.470 0.000 0.000 0.240 109 S C 0.386 174.974 174.600 -0.020 0.000 1.014 109 S CA 1.137 59.322 58.200 -0.025 0.000 0.980 109 S CB -0.553 62.667 63.200 0.034 0.000 0.775 109 S HN 0.831 nan 8.310 nan 0.000 0.499 110 E N -0.573 119.624 120.200 -0.005 0.000 2.437 110 E HA 0.439 4.789 4.350 0.000 0.000 0.280 110 E C -1.679 174.881 176.600 -0.066 0.000 1.044 110 E CA -1.262 55.135 56.400 -0.004 0.000 0.826 110 E CB 0.607 30.353 29.700 0.077 0.000 1.358 110 E HN -0.030 nan 8.360 nan 0.000 0.459 111 K N 0.532 120.905 120.400 -0.046 0.000 2.485 111 K HA 0.290 4.610 4.320 0.000 0.000 0.277 111 K C -0.159 176.402 176.600 -0.064 0.000 0.990 111 K CA 0.475 56.720 56.287 -0.069 0.000 0.994 111 K CB 0.674 33.164 32.500 -0.016 0.000 0.906 111 K HN 0.520 nan 8.250 nan 0.000 0.488 112 A N 2.663 125.382 122.820 -0.168 0.000 2.425 112 A HA 0.108 4.428 4.320 0.000 0.000 0.249 112 A C -0.188 177.428 177.584 0.053 0.000 1.084 112 A CA -0.221 51.726 52.037 -0.149 0.000 0.781 112 A CB 0.283 19.143 19.000 -0.233 0.000 1.019 112 A HN 0.672 nan 8.150 nan 0.000 0.490 113 T N 4.044 118.699 114.554 0.168 0.000 2.752 113 T HA 0.366 4.716 4.350 0.000 0.000 0.295 113 T C 0.225 174.974 174.700 0.081 0.000 0.923 113 T CA 0.204 62.369 62.100 0.108 0.000 1.112 113 T CB -0.377 68.555 68.868 0.107 0.000 0.884 113 T HN 0.401 nan 8.240 nan 0.000 0.525 114 L N 3.073 124.329 121.223 0.054 0.000 2.371 114 L HA 0.728 5.068 4.340 0.000 0.000 0.272 114 L C 1.002 177.894 176.870 0.035 0.000 1.124 114 L CA -0.382 54.485 54.840 0.046 0.000 0.816 114 L CB 0.782 42.866 42.059 0.042 0.000 1.129 114 L HN 0.781 nan 8.230 nan 0.000 0.448 119 A N 0.474 123.251 122.820 -0.072 0.000 2.390 119 A HA 0.569 4.889 4.320 0.000 0.000 0.232 119 A C 0.261 177.841 177.584 -0.006 0.000 1.233 119 A CA 0.304 52.272 52.037 -0.116 0.000 0.907 119 A CB 0.511 19.213 19.000 -0.498 0.000 0.967 119 A HN 0.037 nan 8.150 nan 0.000 0.512 120 V N 1.308 121.236 119.914 0.023 0.000 2.567 120 V HA 0.599 4.719 4.120 0.000 0.000 0.298 120 V C -0.648 175.490 176.094 0.073 0.000 1.047 120 V CA -0.623 61.715 62.300 0.063 0.000 0.880 120 V CB 1.341 33.207 31.823 0.071 0.000 1.009 120 V HN 0.712 nan 8.190 nan 0.000 0.429 121 R N 3.827 124.389 120.500 0.104 0.000 2.644 121 R HA 0.599 4.939 4.340 0.000 0.000 0.257 121 R C -3.476 172.924 176.300 0.166 0.000 1.082 121 R CA -1.644 54.524 56.100 0.114 0.000 0.927 121 R CB 1.822 32.181 30.300 0.099 0.000 1.258 121 R HN 0.361 nan 8.270 nan 0.000 0.459 122 P HA 0.067 nan 4.420 nan 0.000 0.269 122 P C -0.830 176.559 177.300 0.148 0.000 1.215 122 P CA -0.491 62.703 63.100 0.156 0.000 0.780 122 P CB 0.614 32.388 31.700 0.123 0.000 0.898 123 L N 3.176 124.473 121.223 0.123 0.000 2.790 123 L HA 0.759 5.099 4.340 0.000 0.000 0.219 123 L C -1.187 175.703 176.870 0.035 0.000 2.006 123 L CA -0.083 54.751 54.840 -0.010 0.000 2.500 123 L CB 0.527 42.385 42.059 -0.336 0.000 2.732 123 L HN 0.546 nan 8.230 nan 0.000 0.605 124 W N -0.401 120.872 121.300 -0.046 0.000 3.153 124 W HA 0.367 5.027 4.660 0.000 0.000 0.316 124 W C -1.338 175.169 176.519 -0.020 0.000 1.255 124 W CA -0.924 56.400 57.345 -0.036 0.000 1.192 124 W CB 0.684 30.134 29.460 -0.016 0.000 1.400 124 W HN 0.455 nan 8.180 nan 0.000 0.568 125 Q N 2.618 122.557 119.800 0.231 0.000 2.244 125 Q HA 0.110 4.450 4.340 0.000 0.000 0.276 125 Q C 1.160 177.247 176.000 0.145 0.000 1.122 125 Q CA 0.876 56.744 55.803 0.108 0.000 0.920 125 Q CB 0.621 29.436 28.738 0.128 0.000 1.186 125 Q HN 0.450 nan 8.270 nan 0.000 0.393 126 R N 2.312 122.744 120.500 -0.114 0.000 2.254 126 R HA 0.156 4.496 4.340 0.000 0.000 0.195 126 R C -0.098 176.207 176.300 0.009 0.000 0.957 126 R CA 0.020 56.061 56.100 -0.099 0.000 1.024 126 R CB 0.448 30.560 30.300 -0.314 0.000 0.952 126 R HN 0.259 nan 8.270 nan 0.000 0.484 127 V N 3.329 123.241 119.914 -0.002 0.000 2.353 127 V HA 0.026 4.146 4.120 0.000 0.000 0.264 127 V C -0.296 175.818 176.094 0.033 0.000 1.049 127 V CA -0.691 61.613 62.300 0.007 0.000 0.896 127 V CB 0.945 32.760 31.823 -0.013 0.000 1.025 127 V HN 0.040 nan 8.190 nan 0.000 0.475 128 D N 4.174 124.597 120.400 0.038 0.000 2.358 128 D HA 0.123 4.763 4.640 0.000 0.000 0.258 128 D C -0.362 175.951 176.300 0.021 0.000 1.223 128 D CA 0.093 54.115 54.000 0.038 0.000 0.886 128 D CB 0.703 41.520 40.800 0.028 0.000 1.120 128 D HN 0.452 nan 8.370 nan 0.000 0.482 129 D N 1.906 122.314 120.400 0.014 0.000 2.198 129 D HA 0.264 4.904 4.640 0.000 0.000 0.247 129 D C -0.311 175.994 176.300 0.009 0.000 1.010 129 D CA -0.571 53.438 54.000 0.014 0.000 0.880 129 D CB 1.925 42.732 40.800 0.011 0.000 1.209 129 D HN 0.056 nan 8.370 nan 0.000 0.451 130 V N 1.662 121.579 119.914 0.006 0.000 2.488 130 V HA 0.354 4.474 4.120 0.000 0.000 0.277 130 V C 0.594 176.686 176.094 -0.003 0.000 1.046 130 V CA -0.812 61.486 62.300 -0.003 0.000 0.986 130 V CB 0.970 32.785 31.823 -0.014 0.000 0.989 130 V HN 0.706 nan 8.190 nan 0.000 0.475 131 A N 8.416 131.234 122.820 -0.004 0.000 2.545 131 A HA 0.342 4.662 4.320 0.000 0.000 0.253 131 A C -2.133 175.449 177.584 -0.004 0.000 1.074 131 A CA -0.735 51.300 52.037 -0.003 0.000 0.760 131 A CB -0.557 18.442 19.000 -0.003 0.000 1.005 131 A HN 0.694 nan 8.150 nan 0.000 0.506 132 P HA 0.240 nan 4.420 nan 0.000 0.265 132 P C 1.207 178.508 177.300 0.000 0.000 1.187 132 P CA 1.711 64.812 63.100 0.001 0.000 0.766 132 P CB 0.675 32.379 31.700 0.006 0.000 0.820 133 G N 1.334 110.134 108.800 -0.000 0.000 2.279 133 G HA2 -0.219 3.742 3.960 0.000 0.000 0.223 133 G HA3 -0.219 3.742 3.960 0.000 0.000 0.223 133 G C 0.248 175.146 174.900 -0.004 0.000 1.015 133 G CA 0.047 45.147 45.100 -0.000 0.000 0.621 133 G HN 0.618 nan 8.290 nan 0.000 0.506 134 T N 2.635 117.184 114.554 -0.008 0.000 2.871 134 T HA 0.421 4.771 4.350 0.000 0.000 0.296 134 T C 0.698 175.389 174.700 -0.015 0.000 0.998 134 T CA 0.176 62.269 62.100 -0.011 0.000 1.162 134 T CB 1.096 69.955 68.868 -0.016 0.000 0.947 134 T HN 0.354 nan 8.240 nan 0.000 0.536 135 L N 3.483 124.700 121.223 -0.010 0.000 2.319 135 L HA 0.311 4.651 4.340 0.000 0.000 0.280 135 L C 0.018 176.879 176.870 -0.015 0.000 1.099 135 L CA -0.588 54.247 54.840 -0.009 0.000 0.828 135 L CB 0.449 42.510 42.059 0.002 0.000 1.150 135 L HN 0.769 nan 8.230 nan 0.000 0.442 136 c N 1.993 120.576 118.600 -0.029 0.000 2.529 136 c HA 0.323 4.893 4.570 0.000 0.000 0.329 136 c C 0.070 174.150 174.090 -0.016 0.000 1.194 136 c CA -0.930 55.375 56.329 -0.039 0.000 1.779 136 c CB 1.739 44.193 42.510 -0.093 0.000 2.322 136 c HN 0.673 nan 8.230 nan 0.000 0.500 137 D N 0.750 121.152 120.400 0.004 0.000 2.277 137 D HA 0.507 5.147 4.640 0.000 0.000 0.249 137 D C -0.900 175.430 176.300 0.050 0.000 1.134 137 D CA 0.186 54.216 54.000 0.049 0.000 0.863 137 D CB 0.858 41.701 40.800 0.071 0.000 1.143 137 D HN 0.276 nan 8.370 nan 0.000 0.458 138 V N 3.240 123.198 119.914 0.073 0.000 2.407 138 V HA 0.753 4.873 4.120 0.000 0.000 0.291 138 V C 0.019 176.172 176.094 0.097 0.000 1.018 138 V CA -0.661 61.695 62.300 0.093 0.000 0.842 138 V CB 1.100 32.990 31.823 0.111 0.000 0.996 138 V HN 0.738 nan 8.190 nan 0.000 0.426 139 A N 3.608 126.477 122.820 0.081 0.000 2.380 139 A HA 1.075 5.395 4.320 0.000 0.000 0.315 139 A C 0.050 177.589 177.584 -0.075 0.000 1.101 139 A CA -0.068 51.960 52.037 -0.015 0.000 0.771 139 A CB 2.125 21.079 19.000 -0.078 0.000 1.287 139 A HN 1.457 nan 8.150 nan 0.000 0.436 140 G N -1.190 107.466 108.800 -0.240 0.000 2.356 140 G HA2 0.401 4.361 3.960 0.000 0.000 0.294 140 G HA3 0.401 4.361 3.960 0.000 0.000 0.294 140 G C -0.408 174.288 174.900 -0.340 0.000 1.423 140 G CA -0.407 44.573 45.100 -0.199 0.000 0.806 140 G HN 0.677 nan 8.290 nan 0.000 0.527 141 W N -0.397 120.833 121.300 -0.117 0.000 2.792 141 W HA 0.176 4.836 4.660 -0.000 0.000 0.262 141 W C 2.160 178.603 176.519 -0.126 0.000 1.212 141 W CA 0.737 57.943 57.345 -0.233 0.000 1.433 141 W CB 0.245 29.375 29.460 -0.551 0.000 1.004 141 W HN 0.817 nan 8.180 nan 0.000 0.608 142 G N 1.615 110.563 108.800 0.247 0.000 2.564 142 G HA2 -0.106 3.854 3.960 0.000 0.000 0.217 142 G HA3 -0.106 3.854 3.960 0.000 0.000 0.217 142 G C 0.718 175.693 174.900 0.125 0.000 1.120 142 G CA 0.361 45.597 45.100 0.227 0.000 0.752 142 G HN 0.049 nan 8.290 nan 0.000 0.558 154 S N 0.468 116.201 115.700 0.056 0.000 2.652 154 S HA 0.476 4.946 4.470 0.000 0.000 0.267 154 S C 0.231 174.677 174.600 -0.255 0.000 1.201 154 S CA -0.783 57.391 58.200 -0.044 0.000 0.996 154 S CB 0.810 63.945 63.200 -0.109 0.000 1.054 154 S HN 0.385 nan 8.310 nan 0.000 0.561 155 L N 1.270 122.087 121.223 -0.677 0.000 2.455 155 L HA 0.295 4.635 4.340 0.000 0.000 0.272 155 L C -0.290 176.247 176.870 -0.555 0.000 1.174 155 L CA 0.597 54.847 54.840 -0.982 0.000 0.869 155 L CB 0.092 41.517 42.059 -1.058 0.000 1.130 155 L HN 0.751 nan 8.230 nan 0.000 0.474 156 Q N 3.507 123.043 119.800 -0.440 0.000 2.301 156 Q HA 0.642 4.982 4.340 0.000 0.000 0.267 156 Q C -1.429 174.502 176.000 -0.115 0.000 1.035 156 Q CA -0.701 54.971 55.803 -0.219 0.000 0.856 156 Q CB 2.050 30.685 28.738 -0.172 0.000 1.337 156 Q HN 0.830 nan 8.270 nan 0.000 0.450 157 H N -2.250 116.731 119.070 -0.148 0.000 3.012 157 H HA 0.798 5.354 4.556 0.000 0.000 0.367 157 H C -1.233 174.065 175.328 -0.050 0.000 1.211 157 H CA -1.289 54.701 56.048 -0.098 0.000 1.139 157 H CB 1.195 30.901 29.762 -0.093 0.000 1.838 157 H HN 0.500 nan 8.280 nan 0.000 0.550 158 V N 0.263 120.194 119.914 0.029 0.000 3.114 158 V HA 0.542 4.662 4.120 0.000 0.000 0.308 158 V C -1.142 174.984 176.094 0.053 0.000 1.168 158 V CA -1.168 61.126 62.300 -0.010 0.000 1.015 158 V CB 2.076 33.889 31.823 -0.017 0.000 1.050 158 V HN 0.811 nan 8.190 nan 0.000 0.433 159 L N 3.338 124.582 121.223 0.035 0.000 2.272 159 L HA 0.642 4.982 4.340 0.000 0.000 0.289 159 L C -0.887 175.993 176.870 0.017 0.000 1.032 159 L CA -0.369 54.491 54.840 0.034 0.000 0.810 159 L CB 1.429 43.509 42.059 0.035 0.000 1.205 159 L HN 0.575 nan 8.230 nan 0.000 0.422 160 L N 5.730 126.958 121.223 0.008 0.000 2.362 160 L HA 0.603 4.943 4.340 0.000 0.000 0.271 160 L C -2.353 174.513 176.870 -0.006 0.000 1.002 160 L CA -1.974 52.871 54.840 0.008 0.000 0.818 160 L CB 2.451 44.524 42.059 0.023 0.000 1.298 160 L HN 0.352 nan 8.230 nan 0.000 0.420 161 P HA 0.143 nan 4.420 nan 0.000 0.285 161 P C -0.490 176.807 177.300 -0.005 0.000 1.259 161 P CA -0.300 62.799 63.100 -0.002 0.000 0.794 161 P CB 1.349 33.053 31.700 0.006 0.000 0.940 162 V N 4.680 124.583 119.914 -0.017 0.000 2.715 162 V HA 0.033 4.153 4.120 0.000 0.000 0.299 162 V C 0.951 177.048 176.094 0.005 0.000 1.054 162 V CA 0.143 62.433 62.300 -0.017 0.000 1.077 162 V CB 0.097 31.903 31.823 -0.027 0.000 0.972 162 V HN 0.407 nan 8.190 nan 0.000 0.484 163 L N 3.872 125.107 121.223 0.020 0.000 2.322 163 L HA 0.424 4.764 4.340 0.000 0.000 0.279 163 L C 0.116 177.000 176.870 0.024 0.000 1.036 163 L CA -0.633 54.223 54.840 0.027 0.000 0.807 163 L CB 1.706 43.790 42.059 0.041 0.000 1.226 163 L HN 0.872 nan 8.230 nan 0.000 0.433 164 D N 1.000 121.412 120.400 0.019 0.000 2.414 164 D HA 0.035 4.675 4.640 0.000 0.000 0.242 164 D C 1.017 177.329 176.300 0.020 0.000 1.129 164 D CA -0.350 53.660 54.000 0.017 0.000 0.885 164 D CB 0.841 41.649 40.800 0.012 0.000 1.198 164 D HN 0.375 nan 8.370 nan 0.000 0.437 165 R N 2.015 122.526 120.500 0.018 0.000 2.117 165 R HA -0.239 4.101 4.340 0.000 0.000 0.243 165 R C 2.086 178.394 176.300 0.014 0.000 1.143 165 R CA 1.647 57.757 56.100 0.017 0.000 0.968 165 R CB -0.454 29.853 30.300 0.012 0.000 0.863 165 R HN 0.709 nan 8.270 nan 0.000 0.444 166 A N -0.238 122.589 122.820 0.012 0.000 1.865 166 A HA -0.192 4.128 4.320 0.000 0.000 0.217 166 A C 2.182 179.776 177.584 0.017 0.000 1.191 166 A CA 2.202 54.246 52.037 0.011 0.000 0.623 166 A CB -1.095 17.911 19.000 0.009 0.000 0.826 166 A HN 0.407 nan 8.150 nan 0.000 0.444 167 T N -0.949 113.617 114.554 0.020 0.000 2.652 167 T HA -0.247 4.103 4.350 0.000 0.000 0.267 167 T C 1.970 176.693 174.700 0.038 0.000 1.039 167 T CA 1.589 63.705 62.100 0.027 0.000 1.153 167 T CB -0.956 67.927 68.868 0.026 0.000 0.863 167 T HN 0.621 nan 8.240 nan 0.000 0.428 168 c N 2.262 120.884 118.600 0.036 0.000 2.401 168 c HA -0.057 4.513 4.570 0.000 0.000 0.276 168 c C 1.607 175.717 174.090 0.033 0.000 1.233 168 c CA 0.451 56.804 56.329 0.041 0.000 1.753 168 c CB -1.514 41.019 42.510 0.038 0.000 2.029 168 c HN 0.426 nan 8.230 nan 0.000 0.478 169 N N 0.951 119.662 118.700 0.018 0.000 2.950 169 N HA 0.008 4.748 4.740 0.000 0.000 0.313 169 N C 1.223 176.748 175.510 0.026 0.000 1.213 169 N CA 1.314 54.363 53.050 -0.001 0.000 1.184 169 N CB -0.257 38.223 38.487 -0.012 0.000 1.454 169 N HN 0.858 nan 8.380 nan 0.000 0.532 170 T N -2.507 112.106 114.554 0.099 0.000 11.028 170 T HA -0.382 3.968 4.350 0.000 0.000 0.411 170 T C 0.280 174.781 174.700 -0.331 0.000 1.501 170 T CA 1.559 63.615 62.100 -0.072 0.000 2.469 170 T CB -2.153 66.683 68.868 -0.055 0.000 2.866 170 T HN 0.823 nan 8.240 nan 0.000 1.020 171 H N 3.821 122.908 119.070 0.029 0.000 2.288 171 H HA -0.243 4.313 4.556 0.000 0.000 0.268 171 H C 0.775 176.179 175.328 0.126 0.000 0.710 171 H CA 2.038 58.105 56.048 0.031 0.000 0.894 171 H CB -1.597 28.189 29.762 0.042 0.000 1.405 171 H HN 1.370 nan 8.280 nan 0.000 0.248 172 H N 1.644 120.728 119.070 0.024 0.000 1.795 172 H HA -0.078 4.478 4.556 0.000 0.000 0.115 172 H C -0.665 174.662 175.328 -0.003 0.000 0.911 172 H CA 0.342 56.391 56.048 0.001 0.000 0.412 172 H CB -0.389 29.335 29.762 -0.063 0.000 0.313 172 H HN 0.526 nan 8.280 nan 0.000 0.207 173 D N 0.074 120.125 120.400 -0.581 0.000 2.215 173 D HA 0.203 4.843 4.640 0.000 0.000 0.436 173 D C 1.651 177.755 176.300 -0.328 0.000 1.007 173 D CA 1.544 55.311 54.000 -0.390 0.000 0.958 173 D CB 1.241 41.804 40.800 -0.394 0.000 1.469 173 D HN 0.582 nan 8.370 nan 0.000 0.496 174 G N 2.174 110.725 108.800 -0.416 0.000 4.861 174 G HA2 -0.342 3.618 3.960 0.000 0.000 0.226 174 G HA3 -0.342 3.618 3.960 0.000 0.000 0.226 174 G C 1.135 175.914 174.900 -0.202 0.000 1.350 174 G CA 2.077 47.044 45.100 -0.221 0.000 1.018 174 G HN 1.354 nan 8.290 nan 0.000 0.712 175 A N -1.856 120.863 122.820 -0.169 0.000 3.021 175 A HA -0.144 4.176 4.320 0.000 0.000 0.257 175 A C 0.630 178.169 177.584 -0.074 0.000 1.277 175 A CA 1.696 53.664 52.037 -0.114 0.000 1.012 175 A CB -1.870 17.063 19.000 -0.111 0.000 1.147 175 A HN 1.608 nan 8.150 nan 0.000 0.861 176 I N 2.622 123.156 120.570 -0.061 0.000 2.269 176 I HA 0.296 4.466 4.170 0.000 0.000 0.293 176 I C 1.349 177.450 176.117 -0.026 0.000 1.106 176 I CA 0.697 61.977 61.300 -0.033 0.000 1.248 176 I CB -0.562 37.429 38.000 -0.016 0.000 1.444 176 I HN 0.546 nan 8.210 nan 0.000 0.497 177 T N 2.217 116.754 114.554 -0.028 0.000 2.771 177 T HA 0.224 4.574 4.350 0.000 0.000 0.290 177 T C 1.191 175.887 174.700 -0.008 0.000 1.005 177 T CA -0.477 61.610 62.100 -0.023 0.000 0.944 177 T CB 0.980 69.828 68.868 -0.033 0.000 1.147 177 T HN 0.666 nan 8.240 nan 0.000 0.534 178 E N -0.088 120.106 120.200 -0.009 0.000 2.478 178 E HA -0.095 4.255 4.350 0.000 0.000 0.198 178 E C 1.504 178.105 176.600 0.002 0.000 1.046 178 E CA 0.325 56.722 56.400 -0.004 0.000 0.870 178 E CB -0.109 29.584 29.700 -0.012 0.000 0.818 178 E HN 0.645 nan 8.360 nan 0.000 0.527 179 R N 0.571 121.074 120.500 0.006 0.000 2.334 179 R HA 0.331 4.671 4.340 0.000 0.000 0.216 179 R C 0.274 176.633 176.300 0.100 0.000 0.905 179 R CA 0.005 56.130 56.100 0.042 0.000 1.064 179 R CB 0.353 30.675 30.300 0.036 0.000 1.046 179 R HN 0.123 nan 8.270 nan 0.000 0.508 180 L N 1.281 122.538 121.223 0.056 0.000 2.323 180 L HA 0.613 4.954 4.340 0.000 0.000 0.265 180 L C -0.207 176.705 176.870 0.070 0.000 1.012 180 L CA -1.134 53.743 54.840 0.062 0.000 0.820 180 L CB 2.047 44.119 42.059 0.022 0.000 1.334 180 L HN -0.033 nan 8.230 nan 0.000 0.427 181 M N -0.044 119.620 119.600 0.106 0.000 2.664 181 M HA 0.785 5.265 4.480 0.000 0.000 0.279 181 M C -1.749 174.650 176.300 0.165 0.000 1.275 181 M CA -0.531 54.831 55.300 0.103 0.000 0.829 181 M CB 2.368 35.015 32.600 0.078 0.000 1.727 181 M HN 0.542 nan 8.290 nan 0.000 0.459 182 c N 0.825 119.503 118.600 0.131 0.000 2.971 182 c HA 1.056 5.626 4.570 0.000 0.000 0.310 182 c C -0.308 173.858 174.090 0.127 0.000 1.285 182 c CA -0.293 56.142 56.329 0.176 0.000 1.593 182 c CB 1.640 44.215 42.510 0.109 0.000 2.076 182 c HN 1.086 nan 8.230 nan 0.000 0.472 183 A N 0.531 123.459 122.820 0.181 0.000 2.587 183 A HA 0.745 5.066 4.320 0.000 0.000 0.293 183 A C -1.097 176.562 177.584 0.125 0.000 1.087 183 A CA -0.323 51.775 52.037 0.101 0.000 0.692 183 A CB 0.863 19.874 19.000 0.019 0.000 1.291 183 A HN 0.796 nan 8.150 nan 0.000 0.407 184 E N 0.524 120.770 120.200 0.076 0.000 2.467 184 E HA 0.303 4.653 4.350 0.000 0.000 0.264 184 E C 0.726 177.380 176.600 0.090 0.000 1.020 184 E CA 0.997 57.439 56.400 0.069 0.000 0.945 184 E CB 0.673 30.400 29.700 0.045 0.000 0.942 184 E HN 0.643 nan 8.360 nan 0.000 0.449 185 S N 2.212 117.956 115.700 0.073 0.000 2.666 185 S HA 0.454 4.924 4.470 0.000 0.000 0.230 185 S C -0.150 174.481 174.600 0.053 0.000 1.146 185 S CA -0.408 57.834 58.200 0.070 0.000 1.162 185 S CB 0.225 63.457 63.200 0.054 0.000 1.085 185 S HN 0.648 nan 8.310 nan 0.000 0.514 195 S N -1.804 113.930 115.700 0.057 0.000 2.795 195 S HA 0.782 5.252 4.470 0.000 0.000 0.308 195 S C 1.297 175.939 174.600 0.069 0.000 1.098 195 S CA 0.102 58.328 58.200 0.043 0.000 0.934 195 S CB 1.155 64.368 63.200 0.021 0.000 1.300 195 S HN 2.060 nan 8.310 nan 0.000 0.566 196 G N -0.504 108.329 108.800 0.056 0.000 2.234 196 G HA2 -0.088 3.872 3.960 0.000 0.000 0.260 196 G HA3 -0.088 3.872 3.960 0.000 0.000 0.260 196 G C 0.597 175.575 174.900 0.129 0.000 0.987 196 G CA 0.130 45.277 45.100 0.079 0.000 0.625 196 G HN 1.490 nan 8.290 nan 0.000 0.532 197 G N 1.538 110.428 108.800 0.150 0.000 2.406 197 G HA2 0.550 4.510 3.960 0.000 0.000 0.251 197 G HA3 0.550 4.510 3.960 0.000 0.000 0.251 197 G C -1.486 173.539 174.900 0.208 0.000 1.271 197 G CA -0.052 45.161 45.100 0.190 0.000 0.859 197 G HN 0.361 nan 8.290 nan 0.000 0.540 198 P HA 0.240 nan 4.420 nan 0.000 0.274 198 P C -0.663 176.732 177.300 0.158 0.000 1.246 198 P CA -0.557 62.646 63.100 0.171 0.000 0.795 198 P CB 1.623 33.415 31.700 0.153 0.000 1.006 199 L N 1.515 122.776 121.223 0.063 0.000 2.377 199 L HA 0.382 4.723 4.340 0.000 0.000 0.270 199 L C -1.203 175.623 176.870 -0.073 0.000 0.991 199 L CA -0.680 54.104 54.840 -0.093 0.000 0.851 199 L CB 1.260 43.062 42.059 -0.428 0.000 1.218 199 L HN -0.006 nan 8.230 nan 0.000 0.420 200 V N 3.762 123.648 119.914 -0.047 0.000 2.398 200 V HA 0.452 4.572 4.120 0.000 0.000 0.286 200 V C -0.424 175.643 176.094 -0.045 0.000 1.026 200 V CA -0.460 61.807 62.300 -0.054 0.000 0.868 200 V CB 1.347 33.133 31.823 -0.062 0.000 0.982 200 V HN 0.841 nan 8.190 nan 0.000 0.443 201 c N 4.049 122.623 118.600 -0.044 0.000 2.364 201 c HA 0.886 5.456 4.570 0.000 0.000 0.324 201 c C 0.896 174.971 174.090 -0.025 0.000 1.234 201 c CA -0.350 55.959 56.329 -0.033 0.000 1.417 201 c CB 0.141 42.628 42.510 -0.037 0.000 2.101 201 c HN 1.435 nan 8.230 nan 0.000 0.466 208 V N 1.512 121.389 119.914 -0.063 0.000 2.577 208 V HA 0.525 4.645 4.120 0.000 0.000 0.303 208 V C -0.131 175.937 176.094 -0.044 0.000 1.042 208 V CA -1.010 61.257 62.300 -0.055 0.000 0.872 208 V CB 2.084 33.887 31.823 -0.034 0.000 0.998 208 V HN 0.332 nan 8.190 nan 0.000 0.423 209 L N 4.482 125.689 121.223 -0.028 0.000 2.534 209 L HA 0.279 4.619 4.340 0.000 0.000 0.271 209 L C 1.026 177.940 176.870 0.073 0.000 1.178 209 L CA 1.226 56.068 54.840 0.004 0.000 0.907 209 L CB 0.231 42.319 42.059 0.048 0.000 1.164 209 L HN 0.709 nan 8.230 nan 0.000 0.482 210 E N 3.656 123.877 120.200 0.035 0.000 2.364 210 E HA 0.322 4.672 4.350 0.000 0.000 0.203 210 E C 0.406 177.043 176.600 0.060 0.000 0.888 210 E CA 0.648 57.078 56.400 0.050 0.000 0.989 210 E CB 0.920 30.620 29.700 0.001 0.000 0.985 210 E HN 0.751 nan 8.360 nan 0.000 0.499 211 G N 0.356 109.178 108.800 0.037 0.000 2.642 211 G HA2 0.525 4.485 3.960 0.000 0.000 0.293 211 G HA3 0.525 4.485 3.960 0.000 0.000 0.293 211 G C -1.311 173.695 174.900 0.176 0.000 1.341 211 G CA -0.379 44.783 45.100 0.104 0.000 0.916 211 G HN -0.081 nan 8.290 nan 0.000 0.474 212 V N 0.996 121.040 119.914 0.218 0.000 2.525 212 V HA 0.313 4.433 4.120 0.000 0.000 0.299 212 V C 0.331 176.517 176.094 0.153 0.000 1.034 212 V CA -0.712 61.692 62.300 0.173 0.000 0.863 212 V CB 1.576 33.435 31.823 0.061 0.000 0.999 212 V HN 0.684 nan 8.190 nan 0.000 0.423 213 V N 3.900 123.889 119.914 0.124 0.000 2.720 213 V HA 0.116 4.236 4.120 0.000 0.000 0.307 213 V C 0.716 176.728 176.094 -0.137 0.000 1.071 213 V CA 0.919 63.120 62.300 -0.164 0.000 1.199 213 V CB 0.893 32.644 31.823 -0.121 0.000 0.900 213 V HN 0.979 nan 8.190 nan 0.000 0.494 214 T N 3.574 118.005 114.554 -0.204 0.000 2.908 214 T HA 0.427 4.777 4.350 0.000 0.000 0.290 214 T C 0.255 174.901 174.700 -0.090 0.000 1.034 214 T CA -0.270 61.748 62.100 -0.137 0.000 1.010 214 T CB 1.721 70.502 68.868 -0.146 0.000 1.068 214 T HN 0.786 nan 8.240 nan 0.000 0.481 224 K N 2.051 122.474 120.400 0.039 0.000 2.494 224 K HA 0.058 4.378 4.320 0.000 0.000 0.273 224 K C -2.423 174.201 176.600 0.040 0.000 0.970 224 K CA -0.763 55.548 56.287 0.040 0.000 0.963 224 K CB -0.044 32.465 32.500 0.016 0.000 0.913 224 K HN 0.173 nan 8.250 nan 0.000 0.502 225 P HA 0.007 nan 4.420 nan 0.000 0.272 225 P C -0.334 176.998 177.300 0.053 0.000 1.230 225 P CA -0.309 62.830 63.100 0.064 0.000 0.788 225 P CB 0.545 32.289 31.700 0.073 0.000 0.949 226 G N 1.162 110.018 108.800 0.093 0.000 2.432 226 G HA2 0.482 4.442 3.960 0.000 0.000 0.257 226 G HA3 0.482 4.442 3.960 0.000 0.000 0.257 226 G C -0.618 174.282 174.900 0.001 0.000 1.238 226 G CA -0.448 44.656 45.100 0.005 0.000 0.838 226 G HN 0.365 nan 8.290 nan 0.000 0.547 227 I N 1.165 121.610 120.570 -0.208 0.000 2.404 227 I HA 0.368 4.538 4.170 0.000 0.000 0.293 227 I C -0.978 174.958 176.117 -0.301 0.000 0.992 227 I CA -0.643 60.597 61.300 -0.100 0.000 1.149 227 I CB 1.610 39.569 38.000 -0.069 0.000 1.315 227 I HN 0.356 nan 8.210 nan 0.000 0.446 228 Y N 2.620 122.922 120.300 0.004 0.000 2.499 228 Y HA 0.428 4.978 4.550 0.000 0.000 0.347 228 Y C 0.253 176.154 175.900 0.002 0.000 0.987 228 Y CA -1.147 56.956 58.100 0.004 0.000 1.044 228 Y CB 1.853 40.325 38.460 0.019 0.000 1.245 228 Y HN 0.353 nan 8.280 nan 0.000 0.461 229 T N 3.690 118.321 114.554 0.128 0.000 2.761 229 T HA 0.286 4.636 4.350 0.000 0.000 0.296 229 T C 0.128 174.914 174.700 0.142 0.000 0.934 229 T CA -0.717 61.429 62.100 0.078 0.000 1.091 229 T CB -0.062 68.770 68.868 -0.059 0.000 0.896 229 T HN 0.343 nan 8.240 nan 0.000 0.515 230 R N 2.716 123.327 120.500 0.184 0.000 2.343 230 R HA 0.121 4.461 4.340 0.000 0.000 0.326 230 R C 1.794 178.250 176.300 0.259 0.000 1.055 230 R CA -0.298 55.911 56.100 0.182 0.000 0.961 230 R CB 0.359 30.744 30.300 0.141 0.000 0.978 230 R HN 0.621 nan 8.270 nan 0.000 0.443 231 V N 1.238 121.275 119.914 0.206 0.000 2.490 231 V HA -0.194 3.926 4.120 0.000 0.000 0.250 231 V C 2.027 178.298 176.094 0.295 0.000 1.061 231 V CA 1.899 64.328 62.300 0.214 0.000 1.064 231 V CB -0.590 31.298 31.823 0.109 0.000 0.670 231 V HN 0.775 nan 8.190 nan 0.000 0.461 232 A N 0.119 123.106 122.820 0.279 0.000 1.978 232 A HA -0.196 4.124 4.320 0.000 0.000 0.220 232 A C 2.492 180.185 177.584 0.183 0.000 1.170 232 A CA 2.190 54.386 52.037 0.265 0.000 0.636 232 A CB -1.007 18.093 19.000 0.166 0.000 0.810 232 A HN 0.614 nan 8.150 nan 0.000 0.448 233 S N -2.253 113.522 115.700 0.125 0.000 2.474 233 S HA -0.050 4.420 4.470 0.000 0.000 0.235 233 S C 0.685 175.104 174.600 -0.302 0.000 0.997 233 S CA 0.759 58.905 58.200 -0.090 0.000 0.949 233 S CB -0.323 62.787 63.200 -0.150 0.000 0.766 233 S HN 0.657 nan 8.310 nan 0.000 0.517 234 Y N 0.019 120.399 120.300 0.133 0.000 2.706 234 Y HA 0.531 5.081 4.550 0.000 0.000 0.255 234 Y C 1.614 177.633 175.900 0.198 0.000 1.163 234 Y CA -0.286 57.926 58.100 0.187 0.000 1.174 234 Y CB -0.391 38.203 38.460 0.224 0.000 1.200 234 Y HN 0.219 nan 8.280 nan 0.000 0.544 235 A N 0.798 123.799 122.820 0.303 0.000 1.927 235 A HA -0.256 4.064 4.320 0.000 0.000 0.220 235 A C 2.453 180.205 177.584 0.280 0.000 1.185 235 A CA 2.313 54.588 52.037 0.397 0.000 0.639 235 A CB -0.939 18.311 19.000 0.416 0.000 0.820 235 A HN 0.471 nan 8.150 nan 0.000 0.451 236 A N -1.420 121.526 122.820 0.211 0.000 1.865 236 A HA -0.201 4.119 4.320 0.000 0.000 0.217 236 A C 2.014 179.692 177.584 0.158 0.000 1.191 236 A CA 1.867 53.997 52.037 0.156 0.000 0.623 236 A CB -1.098 17.980 19.000 0.130 0.000 0.826 236 A HN 0.945 nan 8.150 nan 0.000 0.444 237 W N 0.610 121.939 121.300 0.048 0.000 2.354 237 W HA -0.182 4.478 4.660 -0.000 0.000 0.315 237 W C 1.844 178.316 176.519 -0.077 0.000 1.206 237 W CA 1.975 59.314 57.345 -0.010 0.000 1.290 237 W CB -0.573 28.920 29.460 0.055 0.000 1.152 237 W HN 0.310 nan 8.180 nan 0.000 0.489 238 I N 0.825 121.211 120.570 -0.307 0.000 2.151 238 I HA -0.373 3.797 4.170 0.000 0.000 0.243 238 I C 2.171 177.995 176.117 -0.488 0.000 1.080 238 I CA 2.015 62.899 61.300 -0.694 0.000 1.339 238 I CB -0.722 36.864 38.000 -0.689 0.000 1.039 238 I HN -0.045 nan 8.210 nan 0.000 0.409 239 D N 0.314 120.622 120.400 -0.154 0.000 2.117 239 D HA -0.160 4.480 4.640 0.000 0.000 0.197 239 D C 2.419 178.605 176.300 -0.189 0.000 0.987 239 D CA 1.838 55.795 54.000 -0.072 0.000 0.829 239 D CB -0.238 40.594 40.800 0.052 0.000 0.961 239 D HN 0.387 nan 8.370 nan 0.000 0.460 240 S N -0.166 115.404 115.700 -0.217 0.000 2.382 240 S HA -0.112 4.358 4.470 0.000 0.000 0.228 240 S C 2.181 176.591 174.600 -0.317 0.000 1.027 240 S CA 1.002 59.079 58.200 -0.205 0.000 0.991 240 S CB -0.547 62.574 63.200 -0.132 0.000 0.823 240 S HN 0.092 nan 8.310 nan 0.000 0.469 241 V N 2.116 121.692 119.914 -0.564 0.000 2.379 241 V HA 0.030 4.150 4.120 0.000 0.000 0.245 241 V C 2.348 177.996 176.094 -0.744 0.000 1.044 241 V CA 1.542 63.436 62.300 -0.677 0.000 1.036 241 V CB -0.748 30.449 31.823 -1.044 0.000 0.664 241 V HN 0.523 nan 8.190 nan 0.000 0.453 242 L N -0.415 120.333 121.223 -0.791 0.000 2.554 242 L HA 0.326 4.667 4.340 0.000 0.000 0.226 242 L C 1.025 177.738 176.870 -0.261 0.000 1.137 242 L CA 0.335 54.736 54.840 -0.733 0.000 0.863 242 L CB -0.566 41.102 42.059 -0.651 0.000 0.985 242 L HN 0.309 nan 8.230 nan 0.000 0.451 243 A N 0.000 122.699 122.820 -0.201 0.000 2.254 243 A HA 0.000 4.320 4.320 0.000 0.000 0.244 243 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 243 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486