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 1lvg_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPVVLSGPSG AGKSTLLKKL FQEHSSIFGF SVSHTTRNPR PGEEDGKDYY DATA SEQUENCE FVTREMMQRD IAAGDFIEHA EFSGNLYGTS KEAVRAVQAM NRICVLDVDL DATA SEQUENCE QGVRSIKKTD LCPIYIFVQP PSLDVLEQRL RLRNTETEES LAKRLAAART DATA SEQUENCE DMESSKEPGL FDLVIINDDL DKAYATLKQA LSEEIKKAQG 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.314 176.300 0.023 0.000 0.893 5 R CA 0.000 56.103 56.100 0.005 0.000 0.921 5 R CB 0.000 30.302 30.300 0.004 0.000 0.687 6 P HA 0.143 nan 4.420 nan 0.000 0.273 6 P C -0.782 176.518 177.300 0.001 0.000 1.250 6 P CA -0.374 62.743 63.100 0.028 0.000 0.793 6 P CB 0.968 32.670 31.700 0.005 0.000 1.011 7 V N 1.110 121.046 119.914 0.036 0.000 2.487 7 V HA 0.263 4.383 4.120 0.000 0.000 0.298 7 V C 0.112 176.198 176.094 -0.015 0.000 1.028 7 V CA -0.690 61.611 62.300 0.001 0.000 0.860 7 V CB 2.103 33.949 31.823 0.039 0.000 0.991 7 V HN 0.237 nan 8.190 nan 0.000 0.427 8 V N 6.234 126.110 119.914 -0.064 0.000 2.409 8 V HA 0.472 4.592 4.120 0.000 0.000 0.291 8 V C -0.257 175.900 176.094 0.105 0.000 1.020 8 V CA -0.446 61.859 62.300 0.008 0.000 0.848 8 V CB 1.744 33.544 31.823 -0.039 0.000 0.990 8 V HN 0.629 nan 8.190 nan 0.000 0.430 9 L N 3.943 125.221 121.223 0.092 0.000 2.307 9 L HA 0.679 5.019 4.340 0.000 0.000 0.284 9 L C 0.146 177.055 176.870 0.064 0.000 1.023 9 L CA 0.219 55.095 54.840 0.060 0.000 0.810 9 L CB 1.947 43.998 42.059 -0.014 0.000 1.231 9 L HN 0.768 nan 8.230 nan 0.000 0.423 10 S N 1.683 117.402 115.700 0.032 0.000 2.806 10 S HA 1.002 5.472 4.470 0.000 0.000 0.306 10 S C -0.578 173.764 174.600 -0.430 0.000 1.167 10 S CA 0.122 58.306 58.200 -0.027 0.000 0.847 10 S CB 2.100 65.491 63.200 0.318 0.000 1.216 10 S HN 0.986 nan 8.310 nan 0.000 0.532 11 G N 1.201 109.690 108.800 -0.519 0.000 2.339 11 G HA2 0.224 4.184 3.960 0.000 0.000 0.381 11 G HA3 0.224 4.184 3.960 0.000 0.000 0.381 11 G C -3.482 171.188 174.900 -0.384 0.000 1.400 11 G CA -0.647 43.869 45.100 -0.973 0.000 1.002 11 G HN 0.607 nan 8.290 nan 0.000 0.633 12 P HA 0.386 nan 4.420 nan 0.000 0.272 12 P C 0.394 177.661 177.300 -0.055 0.000 1.240 12 P CA 0.015 63.091 63.100 -0.040 0.000 0.791 12 P CB 1.210 32.930 31.700 0.034 0.000 0.978 13 S N 0.103 115.828 115.700 0.042 0.000 2.525 13 S HA 0.353 4.823 4.470 0.000 0.000 0.285 13 S C 1.362 175.978 174.600 0.026 0.000 1.283 13 S CA 0.944 59.168 58.200 0.040 0.000 1.072 13 S CB -1.460 61.844 63.200 0.172 0.000 0.867 13 S HN 0.905 nan 8.310 nan 0.000 0.492 14 G N 3.334 112.133 108.800 -0.000 0.000 2.194 14 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 14 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 14 G C 0.981 175.860 174.900 -0.035 0.000 0.987 14 G CA 0.335 45.433 45.100 -0.004 0.000 0.635 14 G HN 1.409 nan 8.290 nan 0.000 0.520 15 A N -0.070 122.708 122.820 -0.070 0.000 2.019 15 A HA 0.457 4.777 4.320 0.000 0.000 0.219 15 A C 2.678 180.203 177.584 -0.098 0.000 1.164 15 A CA 2.623 54.598 52.037 -0.104 0.000 0.644 15 A CB -0.454 18.430 19.000 -0.194 0.000 0.805 15 A HN 2.532 nan 8.150 nan 0.000 0.449 16 G N -1.662 107.083 108.800 -0.091 0.000 2.151 16 G HA2 -0.162 3.798 3.960 0.000 0.000 0.140 16 G HA3 -0.162 3.798 3.960 0.000 0.000 0.140 16 G C 0.733 175.569 174.900 -0.108 0.000 1.020 16 G CA 0.491 45.538 45.100 -0.088 0.000 0.688 16 G HN 0.458 nan 8.290 nan 0.000 0.500 17 K N 0.729 121.059 120.400 -0.118 0.000 2.002 17 K HA -0.010 4.310 4.320 0.000 0.000 0.209 17 K C 2.590 179.107 176.600 -0.137 0.000 1.048 17 K CA 1.715 57.925 56.287 -0.127 0.000 0.930 17 K CB -0.260 32.170 32.500 -0.117 0.000 0.714 17 K HN 0.273 nan 8.250 nan 0.000 0.438 18 S N 0.720 116.353 115.700 -0.112 0.000 2.382 18 S HA -0.128 4.342 4.470 0.000 0.000 0.228 18 S C 2.055 176.558 174.600 -0.161 0.000 1.027 18 S CA 1.710 59.827 58.200 -0.138 0.000 0.991 18 S CB -0.413 62.740 63.200 -0.078 0.000 0.823 18 S HN 0.336 nan 8.310 nan 0.000 0.469 19 T N 2.839 117.314 114.554 -0.132 0.000 2.708 19 T HA 0.039 4.389 4.350 0.000 0.000 0.266 19 T C 1.774 176.360 174.700 -0.190 0.000 1.037 19 T CA 0.981 62.996 62.100 -0.142 0.000 1.146 19 T CB -0.431 68.371 68.868 -0.110 0.000 0.865 19 T HN 0.230 nan 8.240 nan 0.000 0.435 20 L N 0.369 121.489 121.223 -0.173 0.000 2.046 20 L HA -0.015 4.325 4.340 0.000 0.000 0.208 20 L C 2.486 179.201 176.870 -0.258 0.000 1.077 20 L CA 1.076 55.819 54.840 -0.163 0.000 0.747 20 L CB -0.501 41.504 42.059 -0.090 0.000 0.896 20 L HN 0.248 nan 8.230 nan 0.000 0.432 21 L N -0.324 120.693 121.223 -0.343 0.000 2.093 21 L HA -0.236 4.104 4.340 0.000 0.000 0.208 21 L C 2.656 179.139 176.870 -0.646 0.000 1.085 21 L CA 1.228 55.692 54.840 -0.627 0.000 0.755 21 L CB -0.489 41.209 42.059 -0.603 0.000 0.904 21 L HN 0.286 nan 8.230 nan 0.000 0.435 22 K N 0.788 120.978 120.400 -0.350 0.000 2.057 22 K HA -0.211 4.109 4.320 0.000 0.000 0.207 22 K C 2.119 178.586 176.600 -0.222 0.000 1.049 22 K CA 1.458 57.624 56.287 -0.201 0.000 0.931 22 K CB 0.092 32.500 32.500 -0.152 0.000 0.714 22 K HN 0.188 nan 8.250 nan 0.000 0.440 23 K N 0.429 120.630 120.400 -0.332 0.000 2.057 23 K HA -0.167 4.154 4.320 0.000 0.000 0.207 23 K C 2.128 178.555 176.600 -0.288 0.000 1.049 23 K CA 1.295 57.305 56.287 -0.462 0.000 0.931 23 K CB -0.220 31.709 32.500 -0.952 0.000 0.714 23 K HN 0.089 nan 8.250 nan 0.000 0.440 24 L N 0.608 121.715 121.223 -0.194 0.000 2.017 24 L HA -0.130 4.210 4.340 0.000 0.000 0.208 24 L C 1.860 178.739 176.870 0.015 0.000 1.073 24 L CA 1.678 56.499 54.840 -0.033 0.000 0.745 24 L CB -0.366 41.455 42.059 -0.397 0.000 0.894 24 L HN 0.123 nan 8.230 nan 0.000 0.432 25 F N -0.529 119.432 119.950 0.018 0.000 2.259 25 F HA -0.194 4.333 4.527 0.000 0.000 0.298 25 F C 2.549 178.370 175.800 0.034 0.000 1.088 25 F CA 0.752 58.785 58.000 0.054 0.000 1.358 25 F CB -0.302 38.682 39.000 -0.026 0.000 1.040 25 F HN 0.332 nan 8.300 nan 0.000 0.505 26 Q N 0.984 120.863 119.800 0.132 0.000 2.172 26 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 26 Q C 1.771 177.781 176.000 0.018 0.000 0.964 26 Q CA 1.658 57.492 55.803 0.052 0.000 0.855 26 Q CB -0.434 28.293 28.738 -0.019 0.000 0.918 26 Q HN 0.556 nan 8.270 nan 0.000 0.444 27 E N -0.054 120.142 120.200 -0.008 0.000 2.190 27 E HA -0.097 4.253 4.350 0.000 0.000 0.191 27 E C 0.343 176.767 176.600 -0.292 0.000 0.978 27 E CA 0.436 56.736 56.400 -0.166 0.000 0.839 27 E CB 0.397 29.977 29.700 -0.200 0.000 0.787 27 E HN 0.485 nan 8.360 nan 0.000 0.473 28 H N 0.175 119.392 119.070 0.245 0.000 2.591 28 H HA 0.161 4.717 4.556 0.000 0.000 0.241 28 H C 0.789 176.313 175.328 0.326 0.000 1.292 28 H CA 0.461 56.684 56.048 0.292 0.000 1.022 28 H CB 0.899 30.930 29.762 0.448 0.000 1.875 28 H HN 0.141 nan 8.280 nan 0.000 0.570 29 S N -0.817 115.065 115.700 0.303 0.000 2.507 29 S HA -0.101 4.369 4.470 0.000 0.000 0.235 29 S C 1.779 176.464 174.600 0.142 0.000 0.988 29 S CA 0.785 59.121 58.200 0.227 0.000 0.944 29 S CB 0.100 63.374 63.200 0.123 0.000 0.762 29 S HN 0.151 nan 8.310 nan 0.000 0.526 30 S N 1.330 117.107 115.700 0.128 0.000 2.461 30 S HA 0.275 4.745 4.470 0.000 0.000 0.228 30 S C 1.544 176.143 174.600 -0.001 0.000 1.005 30 S CA 0.727 58.961 58.200 0.056 0.000 0.942 30 S CB -0.276 62.956 63.200 0.054 0.000 0.776 30 S HN 0.583 nan 8.310 nan 0.000 0.514 31 I N -0.964 119.587 120.570 -0.031 0.000 3.172 31 I HA 0.213 4.383 4.170 0.000 0.000 0.278 31 I C -0.365 175.503 176.117 -0.415 0.000 1.174 31 I CA 0.414 61.535 61.300 -0.298 0.000 1.445 31 I CB 0.230 37.886 38.000 -0.574 0.000 1.175 31 I HN 0.109 nan 8.210 nan 0.000 0.447 32 F N 1.001 121.045 119.950 0.156 0.000 2.458 32 F HA 0.659 5.186 4.527 0.000 0.000 0.330 32 F C 0.652 176.504 175.800 0.086 0.000 1.082 32 F CA -0.975 57.147 58.000 0.203 0.000 0.995 32 F CB 1.486 40.754 39.000 0.448 0.000 1.170 32 F HN -0.233 nan 8.300 nan 0.000 0.478 33 G N 1.564 110.512 108.800 0.247 0.000 2.566 33 G HA2 0.512 4.472 3.960 0.000 0.000 0.311 33 G HA3 0.512 4.472 3.960 0.000 0.000 0.311 33 G C -2.151 172.785 174.900 0.060 0.000 1.322 33 G CA -0.536 44.578 45.100 0.024 0.000 0.969 33 G HN 0.405 nan 8.290 nan 0.000 0.490 34 F N 2.593 122.334 119.950 -0.350 0.000 2.394 34 F HA 0.623 5.150 4.527 0.000 0.000 0.340 34 F C 0.671 176.406 175.800 -0.108 0.000 1.105 34 F CA -1.100 56.775 58.000 -0.210 0.000 1.124 34 F CB 2.018 40.775 39.000 -0.404 0.000 1.145 34 F HN 0.356 nan 8.300 nan 0.000 0.505 35 S N 5.199 120.594 115.700 -0.509 0.000 2.474 35 S HA 0.398 4.868 4.470 0.000 0.000 0.276 35 S C -0.789 173.262 174.600 -0.915 0.000 1.227 35 S CA -0.653 57.247 58.200 -0.500 0.000 1.050 35 S CB -0.001 63.020 63.200 -0.298 0.000 0.939 35 S HN 0.467 nan 8.310 nan 0.000 0.490 36 V N 6.433 126.016 119.914 -0.551 0.000 2.353 36 V HA 0.253 4.373 4.120 0.000 0.000 0.264 36 V C 0.635 176.545 176.094 -0.306 0.000 1.049 36 V CA -0.374 61.574 62.300 -0.587 0.000 0.896 36 V CB 0.577 32.040 31.823 -0.601 0.000 1.025 36 V HN 0.935 nan 8.190 nan 0.000 0.475 37 S N 3.545 119.083 115.700 -0.269 0.000 2.600 37 S HA 0.372 4.842 4.470 0.000 0.000 0.265 37 S C -0.205 174.554 174.600 0.265 0.000 1.325 37 S CA -0.332 57.943 58.200 0.124 0.000 1.002 37 S CB 0.411 63.751 63.200 0.235 0.000 0.921 37 S HN 0.781 nan 8.310 nan 0.000 0.554 38 H N 0.081 119.388 119.070 0.394 0.000 2.472 38 H HA 0.631 5.187 4.556 0.000 0.000 0.335 38 H C 0.304 175.708 175.328 0.126 0.000 1.136 38 H CA 0.096 56.337 56.048 0.323 0.000 1.264 38 H CB 1.548 31.568 29.762 0.430 0.000 1.486 38 H HN 0.466 nan 8.280 nan 0.000 0.517 39 T N -0.176 114.373 114.554 -0.008 0.000 2.894 39 T HA 0.216 4.566 4.350 0.000 0.000 0.309 39 T C 0.807 175.373 174.700 -0.224 0.000 1.208 39 T CA -0.195 61.694 62.100 -0.353 0.000 1.016 39 T CB 0.887 69.225 68.868 -0.884 0.000 1.192 39 T HN 0.776 nan 8.240 nan 0.000 0.491 40 T N 0.338 114.723 114.554 -0.282 0.000 3.065 40 T HA 0.189 4.540 4.350 0.000 0.000 0.252 40 T C 0.941 175.586 174.700 -0.092 0.000 1.099 40 T CA -0.181 61.846 62.100 -0.122 0.000 1.063 40 T CB -0.198 68.605 68.868 -0.108 0.000 0.948 40 T HN 0.759 nan 8.240 nan 0.000 0.506 41 R N 1.575 121.962 120.500 -0.187 0.000 2.774 41 R HA 0.224 4.564 4.340 0.000 0.000 0.269 41 R C 0.076 176.408 176.300 0.053 0.000 1.068 41 R CA -0.602 55.458 56.100 -0.067 0.000 1.180 41 R CB 0.147 30.403 30.300 -0.073 0.000 1.077 41 R HN 0.150 nan 8.270 nan 0.000 0.513 42 N N 1.281 119.985 118.700 0.005 0.000 2.525 42 N HA 0.181 4.921 4.740 0.000 0.000 0.271 42 N C -2.157 173.248 175.510 -0.174 0.000 1.194 42 N CA -1.482 51.520 53.050 -0.080 0.000 0.964 42 N CB 0.861 39.306 38.487 -0.071 0.000 1.126 42 N HN 0.453 nan 8.380 nan 0.000 0.452 43 P HA 0.106 nan 4.420 nan 0.000 0.269 43 P C -0.662 176.514 177.300 -0.207 0.000 1.209 43 P CA 0.279 62.975 63.100 -0.674 0.000 0.776 43 P CB 0.732 31.842 31.700 -0.983 0.000 0.876 44 R N 2.951 123.421 120.500 -0.050 0.000 2.573 44 R HA 0.419 4.759 4.340 0.000 0.000 0.272 44 R C -2.033 174.259 176.300 -0.013 0.000 1.009 44 R CA -1.994 54.107 56.100 0.001 0.000 1.059 44 R CB 0.059 30.400 30.300 0.069 0.000 1.112 44 R HN 0.421 nan 8.270 nan 0.000 0.517 45 P HA -0.084 nan 4.420 nan 0.000 0.265 45 P C 0.429 177.734 177.300 0.009 0.000 1.193 45 P CA 0.804 63.897 63.100 -0.011 0.000 0.765 45 P CB 0.715 32.411 31.700 -0.007 0.000 0.823 46 G N 1.889 110.694 108.800 0.008 0.000 2.241 46 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 46 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 46 G C 0.097 175.026 174.900 0.049 0.000 0.998 46 G CA -0.158 44.956 45.100 0.022 0.000 0.621 46 G HN 0.593 nan 8.290 nan 0.000 0.519 47 E N 0.689 120.931 120.200 0.070 0.000 2.349 47 E HA 0.512 4.862 4.350 0.000 0.000 0.265 47 E C -0.134 176.558 176.600 0.154 0.000 1.064 47 E CA -0.170 56.325 56.400 0.158 0.000 0.886 47 E CB 1.155 31.019 29.700 0.274 0.000 1.036 47 E HN 0.419 nan 8.360 nan 0.000 0.413 48 E N 1.903 122.245 120.200 0.237 0.000 2.246 48 E HA 0.096 4.446 4.350 0.000 0.000 0.266 48 E C -1.502 175.285 176.600 0.311 0.000 0.880 48 E CA -0.738 55.784 56.400 0.202 0.000 0.762 48 E CB 1.417 31.179 29.700 0.104 0.000 1.180 48 E HN 0.337 nan 8.360 nan 0.000 0.416 49 D N 2.410 123.018 120.400 0.346 0.000 2.488 49 D HA 0.203 4.843 4.640 0.000 0.000 0.238 49 D C 1.083 177.451 176.300 0.112 0.000 1.138 49 D CA 2.228 56.447 54.000 0.366 0.000 0.873 49 D CB 0.595 41.613 40.800 0.364 0.000 1.183 49 D HN 0.704 nan 8.370 nan 0.000 0.458 50 G N 3.385 112.116 108.800 -0.115 0.000 2.205 50 G HA2 -0.338 3.622 3.960 0.000 0.000 0.261 50 G HA3 -0.338 3.622 3.960 0.000 0.000 0.261 50 G C 1.052 175.782 174.900 -0.284 0.000 0.980 50 G CA 0.753 45.687 45.100 -0.277 0.000 0.632 50 G HN 0.586 nan 8.290 nan 0.000 0.533 51 K N -0.182 120.124 120.400 -0.156 0.000 2.313 51 K HA 0.149 4.469 4.320 0.000 0.000 0.215 51 K C 1.721 178.293 176.600 -0.046 0.000 1.109 51 K CA 1.008 57.251 56.287 -0.074 0.000 0.895 51 K CB 0.234 32.735 32.500 0.002 0.000 1.234 51 K HN 0.216 nan 8.250 nan 0.000 0.463 52 D N -1.059 119.335 120.400 -0.010 0.000 2.183 52 D HA 0.032 4.672 4.640 0.000 0.000 0.205 52 D C -0.236 175.813 176.300 -0.418 0.000 0.962 52 D CA 1.131 55.112 54.000 -0.032 0.000 0.849 52 D CB 0.327 41.223 40.800 0.160 0.000 0.978 52 D HN 0.053 nan 8.370 nan 0.000 0.488 53 Y N -2.169 117.885 120.300 -0.410 0.000 2.750 53 Y HA 0.323 4.873 4.550 0.000 0.000 0.335 53 Y C -1.484 173.865 175.900 -0.918 0.000 1.252 53 Y CA -1.296 56.373 58.100 -0.719 0.000 1.064 53 Y CB 1.072 38.901 38.460 -1.052 0.000 1.321 53 Y HN -0.245 nan 8.280 nan 0.000 0.451 54 Y N 1.461 121.535 120.300 -0.377 0.000 2.434 54 Y HA 0.413 4.963 4.550 0.000 0.000 0.341 54 Y C -0.936 174.784 175.900 -0.300 0.000 0.965 54 Y CA -0.633 57.256 58.100 -0.352 0.000 1.205 54 Y CB 0.428 38.500 38.460 -0.646 0.000 1.121 54 Y HN 0.294 nan 8.280 nan 0.000 0.507 55 F N 4.432 124.473 119.950 0.151 0.000 2.434 55 F HA 0.369 4.896 4.527 0.000 0.000 0.358 55 F C 0.421 176.280 175.800 0.099 0.000 1.136 55 F CA -0.632 57.417 58.000 0.082 0.000 1.157 55 F CB 0.066 39.096 39.000 0.050 0.000 1.167 55 F HN 0.195 nan 8.300 nan 0.000 0.539 56 V N -0.454 119.592 119.914 0.220 0.000 3.164 56 V HA 0.788 4.908 4.120 0.000 0.000 0.313 56 V C -0.070 176.086 176.094 0.103 0.000 1.188 56 V CA -0.999 61.406 62.300 0.176 0.000 1.058 56 V CB 1.518 33.478 31.823 0.228 0.000 1.110 56 V HN 0.572 nan 8.190 nan 0.000 0.453 57 T N -1.634 112.963 114.554 0.072 0.000 2.922 57 T HA 0.404 4.754 4.350 0.000 0.000 0.285 57 T C 0.916 175.619 174.700 0.004 0.000 1.005 57 T CA 0.173 62.292 62.100 0.032 0.000 1.061 57 T CB 1.393 70.276 68.868 0.025 0.000 1.007 57 T HN 0.980 nan 8.240 nan 0.000 0.502 58 R N 0.701 121.192 120.500 -0.016 0.000 2.105 58 R HA -0.169 4.171 4.340 0.000 0.000 0.239 58 R C 1.827 178.100 176.300 -0.044 0.000 1.135 58 R CA 1.976 58.052 56.100 -0.040 0.000 0.967 58 R CB -0.330 29.949 30.300 -0.034 0.000 0.861 58 R HN 0.820 nan 8.270 nan 0.000 0.442 59 E N 0.338 120.523 120.200 -0.025 0.000 2.038 59 E HA -0.210 4.140 4.350 0.000 0.000 0.195 59 E C 2.025 178.609 176.600 -0.027 0.000 1.000 59 E CA 2.152 58.538 56.400 -0.024 0.000 0.803 59 E CB -0.194 29.499 29.700 -0.011 0.000 0.750 59 E HN 0.376 nan 8.360 nan 0.000 0.448 60 M N -0.466 119.128 119.600 -0.010 0.000 2.080 60 M HA -0.170 4.310 4.480 0.000 0.000 0.260 60 M C 2.401 178.686 176.300 -0.026 0.000 1.068 60 M CA 1.392 56.691 55.300 -0.001 0.000 1.109 60 M CB -0.345 32.275 32.600 0.032 0.000 1.342 60 M HN 0.153 nan 8.290 nan 0.000 0.405 61 M N -0.109 119.458 119.600 -0.055 0.000 2.080 61 M HA -0.262 4.218 4.480 0.000 0.000 0.260 61 M C 2.185 178.349 176.300 -0.227 0.000 1.068 61 M CA 1.930 57.132 55.300 -0.164 0.000 1.109 61 M CB -0.628 31.847 32.600 -0.207 0.000 1.342 61 M HN 0.370 nan 8.290 nan 0.000 0.405 62 Q N -0.773 118.926 119.800 -0.167 0.000 2.124 62 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 62 Q C 2.091 178.020 176.000 -0.119 0.000 0.977 62 Q CA 1.346 57.048 55.803 -0.168 0.000 0.850 62 Q CB -0.122 28.550 28.738 -0.110 0.000 0.901 62 Q HN 0.402 nan 8.270 nan 0.000 0.429 63 R N 0.588 121.045 120.500 -0.072 0.000 2.070 63 R HA -0.142 4.198 4.340 0.000 0.000 0.233 63 R C 1.734 178.021 176.300 -0.021 0.000 1.137 63 R CA 1.802 57.879 56.100 -0.038 0.000 0.945 63 R CB -0.004 30.283 30.300 -0.021 0.000 0.845 63 R HN 0.240 nan 8.270 nan 0.000 0.430 64 D N 0.009 120.410 120.400 0.002 0.000 2.144 64 D HA -0.126 4.514 4.640 0.000 0.000 0.200 64 D C 1.861 178.242 176.300 0.135 0.000 0.978 64 D CA 1.029 55.080 54.000 0.085 0.000 0.833 64 D CB -0.098 40.813 40.800 0.184 0.000 0.961 64 D HN 0.263 nan 8.370 nan 0.000 0.470 65 I N 1.180 121.740 120.570 -0.016 0.000 2.163 65 I HA -0.277 3.893 4.170 0.000 0.000 0.243 65 I C 2.434 178.529 176.117 -0.036 0.000 1.085 65 I CA 1.153 62.393 61.300 -0.100 0.000 1.347 65 I CB -0.183 37.516 38.000 -0.502 0.000 1.044 65 I HN -0.062 nan 8.210 nan 0.000 0.408 66 A N 0.539 123.325 122.820 -0.057 0.000 1.972 66 A HA -0.105 4.215 4.320 0.000 0.000 0.219 66 A C 2.418 180.005 177.584 0.004 0.000 1.169 66 A CA 1.606 53.628 52.037 -0.025 0.000 0.635 66 A CB -0.711 18.270 19.000 -0.031 0.000 0.810 66 A HN 0.445 nan 8.150 nan 0.000 0.446 67 A N -1.689 121.138 122.820 0.012 0.000 2.216 67 A HA 0.352 4.672 4.320 0.000 0.000 0.214 67 A C 1.857 179.456 177.584 0.025 0.000 1.160 67 A CA 1.393 53.438 52.037 0.014 0.000 0.725 67 A CB -0.998 18.008 19.000 0.009 0.000 0.784 67 A HN 1.935 nan 8.150 nan 0.000 0.472 68 G N -0.816 108.014 108.800 0.050 0.000 2.132 68 G HA2 -0.222 3.738 3.960 0.000 0.000 0.234 68 G HA3 -0.222 3.738 3.960 0.000 0.000 0.234 68 G C 0.244 175.175 174.900 0.052 0.000 0.989 68 G CA 0.501 45.636 45.100 0.059 0.000 0.676 68 G HN 0.419 nan 8.290 nan 0.000 0.522 69 D N -0.596 119.838 120.400 0.058 0.000 2.347 69 D HA 0.182 4.822 4.640 0.000 0.000 0.215 69 D C 0.721 176.874 176.300 -0.246 0.000 0.976 69 D CA 0.572 54.517 54.000 -0.092 0.000 0.884 69 D CB 0.048 40.745 40.800 -0.172 0.000 0.915 69 D HN 0.467 nan 8.370 nan 0.000 0.526 70 F N -0.316 119.625 119.950 -0.016 0.000 2.480 70 F HA 0.355 4.882 4.527 0.000 0.000 0.329 70 F C 1.610 177.447 175.800 0.062 0.000 1.091 70 F CA -0.899 57.117 58.000 0.026 0.000 0.972 70 F CB 1.680 40.708 39.000 0.046 0.000 1.150 70 F HN -0.320 nan 8.300 nan 0.000 0.467 71 I N 0.461 121.148 120.570 0.194 0.000 2.286 71 I HA -0.117 4.053 4.170 0.000 0.000 0.245 71 I C -0.025 176.206 176.117 0.190 0.000 1.104 71 I CA 1.012 62.399 61.300 0.145 0.000 1.397 71 I CB -0.102 37.956 38.000 0.097 0.000 1.072 71 I HN 0.623 nan 8.210 nan 0.000 0.417 72 E N 0.056 120.416 120.200 0.267 0.000 2.401 72 E HA 0.450 4.800 4.350 0.000 0.000 0.280 72 E C -0.884 175.878 176.600 0.269 0.000 1.039 72 E CA -0.948 55.570 56.400 0.196 0.000 0.814 72 E CB 0.845 30.606 29.700 0.101 0.000 1.275 72 E HN 0.315 nan 8.360 nan 0.000 0.448 73 H N -0.743 118.381 119.070 0.090 0.000 3.008 73 H HA 0.988 5.544 4.556 0.000 0.000 0.354 73 H C -1.446 173.923 175.328 0.068 0.000 1.252 73 H CA -0.965 55.105 56.048 0.038 0.000 1.117 73 H CB 1.855 31.538 29.762 -0.131 0.000 1.857 73 H HN 0.954 nan 8.280 nan 0.000 0.547 74 A N 1.078 123.990 122.820 0.155 0.000 2.594 74 A HA 0.494 4.814 4.320 0.000 0.000 0.296 74 A C -1.415 176.324 177.584 0.258 0.000 1.061 74 A CA -0.804 51.313 52.037 0.134 0.000 0.689 74 A CB 1.757 20.822 19.000 0.108 0.000 1.280 74 A HN 0.783 nan 8.150 nan 0.000 0.406 75 E N 0.405 120.735 120.200 0.217 0.000 2.227 75 E HA 0.652 5.002 4.350 0.000 0.000 0.282 75 E C -1.541 175.238 176.600 0.298 0.000 1.015 75 E CA -0.003 56.541 56.400 0.241 0.000 0.823 75 E CB 0.720 30.502 29.700 0.138 0.000 1.081 75 E HN 0.569 nan 8.360 nan 0.000 0.396 76 F N 3.203 123.288 119.950 0.223 0.000 2.585 76 F HA 0.257 4.784 4.527 0.000 0.000 0.319 76 F C -0.329 175.587 175.800 0.192 0.000 1.165 76 F CA -0.622 57.464 58.000 0.143 0.000 0.949 76 F CB 1.490 40.467 39.000 -0.039 0.000 1.218 76 F HN 0.532 nan 8.300 nan 0.000 0.453 77 S N 4.285 119.686 115.700 -0.498 0.000 3.378 77 S HA -0.084 4.386 4.470 0.000 0.000 0.365 77 S C 1.104 175.704 174.600 -0.001 0.000 0.951 77 S CA 1.397 59.431 58.200 -0.277 0.000 1.274 77 S CB -1.589 61.432 63.200 -0.298 0.000 0.915 77 S HN 2.087 nan 8.310 nan 0.000 0.513 78 G N -0.015 108.792 108.800 0.012 0.000 2.179 78 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 78 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 78 G C -0.218 174.723 174.900 0.067 0.000 0.977 78 G CA 0.409 45.532 45.100 0.038 0.000 0.641 78 G HN 0.728 nan 8.290 nan 0.000 0.533 79 N N -1.090 117.696 118.700 0.144 0.000 2.380 79 N HA 0.722 5.462 4.740 0.000 0.000 0.290 79 N C -1.048 174.526 175.510 0.105 0.000 1.236 79 N CA -0.818 52.267 53.050 0.058 0.000 0.780 79 N CB 1.984 40.429 38.487 -0.071 0.000 1.438 79 N HN 0.216 nan 8.380 nan 0.000 0.491 80 L N 1.772 122.952 121.223 -0.072 0.000 2.309 80 L HA 0.553 4.893 4.340 0.000 0.000 0.282 80 L C -1.668 175.109 176.870 -0.156 0.000 1.036 80 L CA -0.226 54.615 54.840 0.003 0.000 0.806 80 L CB 0.110 42.144 42.059 -0.042 0.000 1.220 80 L HN 0.505 nan 8.230 nan 0.000 0.429 81 Y N 2.723 123.066 120.300 0.072 0.000 2.576 81 Y HA 0.862 5.412 4.550 0.000 0.000 0.346 81 Y C 0.475 176.443 175.900 0.114 0.000 1.018 81 Y CA -0.582 57.578 58.100 0.099 0.000 1.050 81 Y CB 2.557 41.089 38.460 0.120 0.000 1.280 81 Y HN 0.719 nan 8.280 nan 0.000 0.474 82 G N -0.198 108.824 108.800 0.371 0.000 2.616 82 G HA2 0.453 4.413 3.960 0.000 0.000 0.294 82 G HA3 0.453 4.413 3.960 0.000 0.000 0.294 82 G C -1.749 173.505 174.900 0.591 0.000 1.489 82 G CA -0.912 44.420 45.100 0.387 0.000 0.836 82 G HN 0.379 nan 8.290 nan 0.000 0.527 83 T N 1.845 116.703 114.554 0.506 0.000 2.762 83 T HA 0.530 4.880 4.350 0.000 0.000 0.303 83 T C 0.905 175.747 174.700 0.236 0.000 0.977 83 T CA -0.103 62.188 62.100 0.319 0.000 0.961 83 T CB 0.617 69.588 68.868 0.173 0.000 0.944 83 T HN 0.969 nan 8.240 nan 0.000 0.481 84 S N 3.239 118.912 115.700 -0.044 0.000 2.593 84 S HA 0.271 4.741 4.470 0.000 0.000 0.269 84 S C 1.309 175.759 174.600 -0.249 0.000 1.334 84 S CA -0.782 57.033 58.200 -0.643 0.000 1.015 84 S CB 1.183 63.933 63.200 -0.750 0.000 0.912 84 S HN 0.631 nan 8.310 nan 0.000 0.541 85 K N 0.645 120.892 120.400 -0.256 0.000 2.097 85 K HA -0.086 4.234 4.320 0.000 0.000 0.206 85 K C 2.010 178.551 176.600 -0.098 0.000 1.049 85 K CA 1.388 57.603 56.287 -0.120 0.000 0.933 85 K CB -0.115 32.324 32.500 -0.100 0.000 0.717 85 K HN 0.581 nan 8.250 nan 0.000 0.442 86 E N 0.546 120.669 120.200 -0.128 0.000 2.153 86 E HA -0.143 4.207 4.350 0.000 0.000 0.194 86 E C 2.011 178.586 176.600 -0.042 0.000 0.988 86 E CA 1.060 57.410 56.400 -0.083 0.000 0.811 86 E CB -0.137 29.502 29.700 -0.102 0.000 0.746 86 E HN 0.317 nan 8.360 nan 0.000 0.466 87 A N 0.775 123.580 122.820 -0.024 0.000 1.972 87 A HA -0.112 4.208 4.320 0.000 0.000 0.219 87 A C 2.535 180.102 177.584 -0.028 0.000 1.169 87 A CA 1.232 53.276 52.037 0.011 0.000 0.635 87 A CB -0.346 18.678 19.000 0.040 0.000 0.810 87 A HN 0.134 nan 8.150 nan 0.000 0.446 88 V N -0.447 119.447 119.914 -0.032 0.000 2.446 88 V HA -0.152 3.968 4.120 0.000 0.000 0.244 88 V C 2.516 178.598 176.094 -0.020 0.000 1.039 88 V CA 1.755 64.040 62.300 -0.026 0.000 1.045 88 V CB -0.701 31.111 31.823 -0.018 0.000 0.681 88 V HN 0.515 nan 8.190 nan 0.000 0.459 89 R N 0.639 121.124 120.500 -0.024 0.000 2.105 89 R HA -0.160 4.180 4.340 0.000 0.000 0.239 89 R C 2.398 178.688 176.300 -0.017 0.000 1.135 89 R CA 1.537 57.624 56.100 -0.021 0.000 0.967 89 R CB -0.638 29.645 30.300 -0.027 0.000 0.861 89 R HN 0.529 nan 8.270 nan 0.000 0.442 90 A N 0.670 123.480 122.820 -0.017 0.000 1.902 90 A HA -0.127 4.193 4.320 0.000 0.000 0.217 90 A C 2.366 179.944 177.584 -0.010 0.000 1.181 90 A CA 1.528 53.559 52.037 -0.011 0.000 0.623 90 A CB -0.516 18.483 19.000 -0.002 0.000 0.818 90 A HN 0.124 nan 8.150 nan 0.000 0.443 91 V N -0.006 119.901 119.914 -0.012 0.000 2.307 91 V HA -0.298 3.822 4.120 0.000 0.000 0.245 91 V C 2.616 178.707 176.094 -0.004 0.000 1.045 91 V CA 2.180 64.477 62.300 -0.006 0.000 1.024 91 V CB -0.980 30.843 31.823 0.001 0.000 0.651 91 V HN 0.643 nan 8.190 nan 0.000 0.449 92 Q N -0.016 119.781 119.800 -0.005 0.000 2.170 92 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 92 Q C 2.391 178.385 176.000 -0.010 0.000 0.976 92 Q CA 1.577 57.376 55.803 -0.006 0.000 0.858 92 Q CB -0.412 28.322 28.738 -0.006 0.000 0.907 92 Q HN 0.670 nan 8.270 nan 0.000 0.433 93 A N 0.986 123.800 122.820 -0.011 0.000 1.972 93 A HA -0.125 4.195 4.320 0.000 0.000 0.219 93 A C 1.845 179.422 177.584 -0.011 0.000 1.169 93 A CA 1.161 53.192 52.037 -0.011 0.000 0.635 93 A CB -0.359 18.634 19.000 -0.011 0.000 0.810 93 A HN 0.302 nan 8.150 nan 0.000 0.446 94 M N -0.102 119.491 119.600 -0.011 0.000 2.568 94 M HA 0.102 4.582 4.480 0.000 0.000 0.226 94 M C -0.335 175.955 176.300 -0.016 0.000 1.148 94 M CA -0.140 55.152 55.300 -0.012 0.000 1.007 94 M CB -0.181 32.412 32.600 -0.011 0.000 1.651 94 M HN 0.333 nan 8.290 nan 0.000 0.488 95 N N 2.460 121.150 118.700 -0.017 0.000 2.727 95 N HA -0.154 4.586 4.740 0.000 0.000 0.251 95 N C -0.804 174.685 175.510 -0.035 0.000 1.040 95 N CA 0.876 53.912 53.050 -0.024 0.000 0.712 95 N CB -0.893 37.579 38.487 -0.025 0.000 0.912 95 N HN 0.538 nan 8.380 nan 0.000 0.545 96 R N -0.109 120.374 120.500 -0.027 0.000 2.854 96 R HA 0.554 4.894 4.340 0.000 0.000 0.271 96 R C 0.424 176.713 176.300 -0.019 0.000 0.996 96 R CA -0.948 55.130 56.100 -0.037 0.000 0.961 96 R CB 1.551 31.846 30.300 -0.010 0.000 1.182 96 R HN 0.069 nan 8.270 nan 0.000 0.479 97 I N 1.491 122.036 120.570 -0.042 0.000 2.436 97 I HA 0.019 4.189 4.170 0.000 0.000 0.289 97 I C 0.502 176.736 176.117 0.195 0.000 1.083 97 I CA -0.214 61.112 61.300 0.043 0.000 1.372 97 I CB 0.748 38.735 38.000 -0.022 0.000 1.408 97 I HN 0.463 nan 8.210 nan 0.000 0.516 98 C N 7.988 127.371 119.300 0.138 0.000 2.585 98 C HA 0.398 4.858 4.460 0.000 0.000 0.406 98 C C 0.302 175.409 174.990 0.195 0.000 1.312 98 C CA -0.239 58.864 59.018 0.142 0.000 1.924 98 C CB -0.300 27.475 27.740 0.059 0.000 2.578 98 C HN 0.542 nan 8.230 nan 0.000 0.580 99 V N 8.121 128.193 119.914 0.263 0.000 2.448 99 V HA 0.512 4.632 4.120 0.000 0.000 0.295 99 V C -0.253 175.986 176.094 0.242 0.000 1.025 99 V CA -0.508 61.962 62.300 0.284 0.000 0.859 99 V CB 1.423 33.510 31.823 0.440 0.000 0.988 99 V HN 0.660 nan 8.190 nan 0.000 0.431 100 L N 3.574 124.880 121.223 0.139 0.000 2.346 100 L HA 0.652 4.992 4.340 0.000 0.000 0.274 100 L C -0.733 176.212 176.870 0.126 0.000 1.007 100 L CA -0.344 54.537 54.840 0.069 0.000 0.818 100 L CB 2.064 44.136 42.059 0.022 0.000 1.284 100 L HN 0.653 nan 8.230 nan 0.000 0.424 101 D N 2.671 123.148 120.400 0.128 0.000 2.453 101 D HA 0.516 5.156 4.640 0.000 0.000 0.238 101 D C -0.819 175.506 176.300 0.042 0.000 1.088 101 D CA -0.224 53.846 54.000 0.116 0.000 0.854 101 D CB 1.401 42.328 40.800 0.212 0.000 1.076 101 D HN 0.348 nan 8.370 nan 0.000 0.533 102 V N 1.145 121.073 119.914 0.024 0.000 3.181 102 V HA 0.670 4.790 4.120 0.000 0.000 0.308 102 V C -0.153 175.910 176.094 -0.052 0.000 1.214 102 V CA -0.988 61.305 62.300 -0.013 0.000 1.053 102 V CB 1.792 33.646 31.823 0.051 0.000 1.069 102 V HN 0.510 nan 8.190 nan 0.000 0.441 103 D N 0.985 121.310 120.400 -0.126 0.000 2.447 103 D HA 0.120 4.760 4.640 0.000 0.000 0.265 103 D C 1.005 177.355 176.300 0.084 0.000 1.250 103 D CA -0.354 53.584 54.000 -0.103 0.000 1.046 103 D CB 1.158 41.834 40.800 -0.206 0.000 1.095 103 D HN 0.498 nan 8.370 nan 0.000 0.555 104 L N -0.089 121.231 121.223 0.161 0.000 2.083 104 L HA -0.177 4.163 4.340 0.000 0.000 0.209 104 L C 2.681 179.620 176.870 0.116 0.000 1.083 104 L CA 1.749 56.712 54.840 0.205 0.000 0.752 104 L CB -0.696 41.503 42.059 0.234 0.000 0.899 104 L HN 0.417 nan 8.230 nan 0.000 0.433 105 Q N -1.293 118.568 119.800 0.101 0.000 2.084 105 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 105 Q C 2.154 178.181 176.000 0.045 0.000 0.978 105 Q CA 1.358 57.197 55.803 0.060 0.000 0.844 105 Q CB -0.573 28.204 28.738 0.065 0.000 0.898 105 Q HN 0.648 nan 8.270 nan 0.000 0.426 106 G N 0.286 109.123 108.800 0.062 0.000 2.418 106 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 106 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 106 G C 1.511 176.468 174.900 0.094 0.000 1.158 106 G CA 0.871 46.014 45.100 0.071 0.000 0.771 106 G HN 0.206 nan 8.290 nan 0.000 0.545 107 V N 0.750 120.729 119.914 0.108 0.000 2.295 107 V HA -0.193 3.927 4.120 0.000 0.000 0.246 107 V C 2.955 179.037 176.094 -0.020 0.000 1.049 107 V CA 2.094 64.455 62.300 0.102 0.000 1.024 107 V CB -0.475 31.372 31.823 0.041 0.000 0.648 107 V HN 0.331 nan 8.190 nan 0.000 0.447 108 R N -0.104 120.365 120.500 -0.051 0.000 2.096 108 R HA -0.131 4.209 4.340 0.000 0.000 0.235 108 R C 2.517 178.797 176.300 -0.034 0.000 1.127 108 R CA 1.714 57.767 56.100 -0.079 0.000 0.968 108 R CB -0.484 29.782 30.300 -0.057 0.000 0.861 108 R HN 0.489 nan 8.270 nan 0.000 0.440 109 S N 1.073 116.774 115.700 0.002 0.000 2.368 109 S HA -0.044 4.426 4.470 0.000 0.000 0.224 109 S C 1.988 176.616 174.600 0.047 0.000 1.029 109 S CA 0.902 59.111 58.200 0.014 0.000 0.988 109 S CB -0.119 63.087 63.200 0.009 0.000 0.838 109 S HN 0.209 nan 8.310 nan 0.000 0.462 110 I N 1.507 122.130 120.570 0.088 0.000 2.454 110 I HA -0.164 4.006 4.170 0.000 0.000 0.254 110 I C 2.201 178.413 176.117 0.158 0.000 1.156 110 I CA 0.916 62.296 61.300 0.134 0.000 1.433 110 I CB -0.203 37.910 38.000 0.189 0.000 1.082 110 I HN 0.139 nan 8.210 nan 0.000 0.432 111 K N 1.207 121.679 120.400 0.119 0.000 2.209 111 K HA -0.137 4.183 4.320 0.000 0.000 0.204 111 K C 1.365 177.992 176.600 0.044 0.000 1.048 111 K CA 1.129 57.455 56.287 0.065 0.000 0.940 111 K CB -0.156 32.277 32.500 -0.113 0.000 0.729 111 K HN 0.424 nan 8.250 nan 0.000 0.451 112 K N 1.101 121.521 120.400 0.034 0.000 2.446 112 K HA 0.024 4.344 4.320 0.000 0.000 0.203 112 K C 0.696 177.318 176.600 0.036 0.000 1.027 112 K CA 0.032 56.334 56.287 0.025 0.000 1.166 112 K CB 0.561 33.069 32.500 0.013 0.000 0.869 112 K HN 0.180 nan 8.250 nan 0.000 0.504 113 T N -1.894 112.691 114.554 0.051 0.000 2.905 113 T HA 0.139 4.490 4.350 0.000 0.000 0.283 113 T C 0.379 175.105 174.700 0.042 0.000 1.031 113 T CA -0.819 61.309 62.100 0.046 0.000 1.002 113 T CB 1.463 70.362 68.868 0.052 0.000 1.200 113 T HN 0.033 nan 8.240 nan 0.000 0.560 114 D N -0.055 120.364 120.400 0.032 0.000 2.358 114 D HA 0.043 4.683 4.640 0.000 0.000 0.224 114 D C 1.487 177.799 176.300 0.020 0.000 1.123 114 D CA -0.401 53.614 54.000 0.025 0.000 0.833 114 D CB -0.213 40.597 40.800 0.018 0.000 0.946 114 D HN 0.299 nan 8.370 nan 0.000 0.505 115 L N 0.727 121.964 121.223 0.023 0.000 2.093 115 L HA -0.015 4.325 4.340 0.000 0.000 0.208 115 L C 0.144 177.009 176.870 -0.009 0.000 1.085 115 L CA 1.013 55.856 54.840 0.005 0.000 0.755 115 L CB -0.725 41.337 42.059 0.004 0.000 0.904 115 L HN 0.254 nan 8.230 nan 0.000 0.435 116 C N 0.986 120.288 119.300 0.004 0.000 3.268 116 C HA -0.099 4.361 4.460 0.000 0.000 0.277 116 C C -1.734 173.219 174.990 -0.061 0.000 1.259 116 C CA -0.369 58.651 59.018 0.002 0.000 2.353 116 C CB -2.610 25.140 27.740 0.015 0.000 1.482 116 C HN 0.482 nan 8.230 nan 0.000 0.513 117 P HA 0.685 nan 4.420 nan 0.000 0.304 117 P C -0.274 176.837 177.300 -0.315 0.000 1.310 117 P CA -0.832 62.104 63.100 -0.273 0.000 0.796 117 P CB 1.237 32.696 31.700 -0.402 0.000 1.297 118 I N -0.077 120.362 120.570 -0.218 0.000 2.385 118 I HA 0.329 4.499 4.170 0.000 0.000 0.294 118 I C -1.005 175.020 176.117 -0.153 0.000 0.988 118 I CA -1.008 60.240 61.300 -0.086 0.000 1.265 118 I CB 0.467 38.471 38.000 0.008 0.000 1.388 118 I HN 0.172 nan 8.210 nan 0.000 0.480 119 Y N 7.229 127.596 120.300 0.112 0.000 2.331 119 Y HA 0.565 5.115 4.550 0.000 0.000 0.338 119 Y C -0.173 175.938 175.900 0.352 0.000 0.992 119 Y CA -0.580 57.643 58.100 0.206 0.000 1.121 119 Y CB 1.270 39.784 38.460 0.090 0.000 1.184 119 Y HN 0.318 nan 8.280 nan 0.000 0.469 120 I N 4.090 124.941 120.570 0.469 0.000 2.498 120 I HA 0.271 4.441 4.170 0.000 0.000 0.290 120 I C -1.228 174.973 176.117 0.141 0.000 1.032 120 I CA -0.830 60.642 61.300 0.285 0.000 1.073 120 I CB 1.880 39.946 38.000 0.110 0.000 1.251 120 I HN 0.453 nan 8.210 nan 0.000 0.426 121 F N 6.932 126.709 119.950 -0.288 0.000 2.411 121 F HA 0.531 5.058 4.527 0.000 0.000 0.352 121 F C -0.458 175.167 175.800 -0.292 0.000 1.123 121 F CA -0.567 57.064 58.000 -0.615 0.000 1.044 121 F CB 1.227 39.519 39.000 -1.179 0.000 1.135 121 F HN 0.045 nan 8.300 nan 0.000 0.461 122 V N 6.736 126.261 119.914 -0.647 0.000 2.364 122 V HA 0.277 4.397 4.120 0.000 0.000 0.272 122 V C -0.329 175.463 176.094 -0.504 0.000 1.036 122 V CA -0.476 61.585 62.300 -0.398 0.000 0.880 122 V CB 1.079 32.721 31.823 -0.302 0.000 0.991 122 V HN 0.763 nan 8.190 nan 0.000 0.460 123 Q N 8.018 127.714 119.800 -0.175 0.000 2.316 123 Q HA 0.510 4.850 4.340 0.000 0.000 0.264 123 Q C -2.605 173.384 176.000 -0.019 0.000 0.987 123 Q CA -2.080 53.710 55.803 -0.022 0.000 0.852 123 Q CB 3.044 31.908 28.738 0.210 0.000 1.287 123 Q HN 0.468 nan 8.270 nan 0.000 0.448 124 P HA 0.208 nan 4.420 nan 0.000 0.276 124 P C -2.360 174.947 177.300 0.011 0.000 1.252 124 P CA -1.305 61.789 63.100 -0.009 0.000 0.802 124 P CB 0.688 32.384 31.700 -0.007 0.000 1.035 125 P HA -0.118 nan 4.420 nan 0.000 0.216 125 P C 0.330 177.639 177.300 0.015 0.000 1.150 125 P CA 1.754 64.860 63.100 0.010 0.000 0.843 125 P CB 0.002 31.704 31.700 0.005 0.000 0.787 126 S N -4.494 111.216 115.700 0.017 0.000 2.627 126 S HA 0.201 4.671 4.470 0.000 0.000 0.268 126 S C 0.281 174.894 174.600 0.022 0.000 1.130 126 S CA -0.863 57.349 58.200 0.020 0.000 0.819 126 S CB 0.066 63.275 63.200 0.015 0.000 1.100 126 S HN -0.252 nan 8.310 nan 0.000 0.465 127 L N 1.354 122.592 121.223 0.025 0.000 2.046 127 L HA -0.046 4.294 4.340 0.000 0.000 0.208 127 L C 2.021 178.903 176.870 0.020 0.000 1.077 127 L CA 1.943 56.799 54.840 0.026 0.000 0.747 127 L CB -1.744 40.332 42.059 0.028 0.000 0.896 127 L HN 0.781 nan 8.230 nan 0.000 0.432 128 D N -0.171 120.238 120.400 0.016 0.000 2.104 128 D HA -0.160 4.480 4.640 0.000 0.000 0.194 128 D C 2.359 178.665 176.300 0.011 0.000 0.994 128 D CA 1.098 55.105 54.000 0.012 0.000 0.830 128 D CB -0.102 40.704 40.800 0.010 0.000 0.959 128 D HN 0.137 nan 8.370 nan 0.000 0.452 129 V N 1.235 121.154 119.914 0.009 0.000 2.343 129 V HA -0.218 3.902 4.120 0.000 0.000 0.247 129 V C 2.547 178.645 176.094 0.006 0.000 1.051 129 V CA 1.066 63.370 62.300 0.006 0.000 1.036 129 V CB -0.483 31.342 31.823 0.004 0.000 0.654 129 V HN 0.106 nan 8.190 nan 0.000 0.451 130 L N 0.500 121.729 121.223 0.009 0.000 2.012 130 L HA -0.232 4.108 4.340 0.000 0.000 0.210 130 L C 2.505 179.384 176.870 0.015 0.000 1.073 130 L CA 2.614 57.461 54.840 0.010 0.000 0.748 130 L CB -0.687 41.382 42.059 0.017 0.000 0.891 130 L HN 0.492 nan 8.230 nan 0.000 0.431 131 E N -1.316 118.895 120.200 0.017 0.000 2.085 131 E HA -0.298 4.052 4.350 0.000 0.000 0.194 131 E C 2.206 178.814 176.600 0.014 0.000 0.994 131 E CA 1.298 57.709 56.400 0.018 0.000 0.801 131 E CB -0.295 29.416 29.700 0.017 0.000 0.743 131 E HN 0.613 nan 8.360 nan 0.000 0.453 132 Q N 0.671 120.477 119.800 0.011 0.000 2.084 132 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 132 Q C 2.150 178.154 176.000 0.007 0.000 0.978 132 Q CA 1.595 57.403 55.803 0.008 0.000 0.844 132 Q CB -0.025 28.716 28.738 0.005 0.000 0.898 132 Q HN 0.307 nan 8.270 nan 0.000 0.426 133 R N -0.218 120.285 120.500 0.005 0.000 2.090 133 R HA -0.104 4.236 4.340 0.000 0.000 0.228 133 R C 2.380 178.685 176.300 0.008 0.000 1.110 133 R CA 0.849 56.950 56.100 0.002 0.000 0.973 133 R CB -0.239 30.059 30.300 -0.004 0.000 0.869 133 R HN 0.163 nan 8.270 nan 0.000 0.440 134 L N 1.194 122.426 121.223 0.014 0.000 2.056 134 L HA -0.102 4.238 4.340 0.000 0.000 0.207 134 L C 2.163 179.047 176.870 0.024 0.000 1.078 134 L CA 1.673 56.526 54.840 0.023 0.000 0.749 134 L CB -0.238 41.841 42.059 0.033 0.000 0.901 134 L HN -0.019 nan 8.230 nan 0.000 0.433 135 R N -1.153 119.359 120.500 0.019 0.000 2.081 135 R HA -0.165 4.175 4.340 0.000 0.000 0.235 135 R C 2.156 178.464 176.300 0.014 0.000 1.131 135 R CA 1.519 57.629 56.100 0.017 0.000 0.960 135 R CB -0.673 29.635 30.300 0.014 0.000 0.856 135 R HN 0.276 nan 8.270 nan 0.000 0.436 136 L N 1.257 122.487 121.223 0.010 0.000 2.046 136 L HA -0.152 4.188 4.340 0.000 0.000 0.208 136 L C 2.396 179.270 176.870 0.008 0.000 1.077 136 L CA 1.658 56.502 54.840 0.007 0.000 0.747 136 L CB -0.390 41.671 42.059 0.003 0.000 0.896 136 L HN 0.012 nan 8.230 nan 0.000 0.432 137 R N 0.154 120.661 120.500 0.011 0.000 2.159 137 R HA -0.229 4.112 4.340 0.000 0.000 0.237 137 R C 0.581 176.891 176.300 0.017 0.000 1.131 137 R CA 0.971 57.078 56.100 0.013 0.000 0.982 137 R CB -0.334 29.977 30.300 0.018 0.000 0.868 137 R HN 0.579 nan 8.270 nan 0.000 0.453 138 N N -0.250 118.461 118.700 0.018 0.000 2.705 138 N HA -0.162 4.578 4.740 0.000 0.000 0.255 138 N C -0.199 175.325 175.510 0.022 0.000 1.008 138 N CA 1.277 54.338 53.050 0.018 0.000 0.742 138 N CB -0.946 37.548 38.487 0.012 0.000 0.906 138 N HN 0.538 nan 8.380 nan 0.000 0.541 139 T N -4.348 110.225 114.554 0.032 0.000 2.975 139 T HA 0.321 4.671 4.350 0.000 0.000 0.257 139 T C 0.315 175.041 174.700 0.044 0.000 1.003 139 T CA -0.217 61.906 62.100 0.038 0.000 0.932 139 T CB 0.549 69.448 68.868 0.051 0.000 1.087 139 T HN 0.143 nan 8.240 nan 0.000 0.512 140 E N 2.583 122.810 120.200 0.046 0.000 2.221 140 E HA 0.547 4.897 4.350 0.000 0.000 0.268 140 E C 0.087 176.708 176.600 0.035 0.000 0.933 140 E CA -0.506 55.924 56.400 0.049 0.000 0.809 140 E CB 1.541 31.280 29.700 0.065 0.000 1.190 140 E HN 0.392 nan 8.360 nan 0.000 0.406 141 T N -1.024 113.549 114.554 0.032 0.000 2.788 141 T HA 0.156 4.506 4.350 0.000 0.000 0.287 141 T C 0.985 175.697 174.700 0.021 0.000 1.007 141 T CA -0.621 61.492 62.100 0.022 0.000 1.005 141 T CB 0.715 69.594 68.868 0.018 0.000 1.012 141 T HN 0.258 nan 8.240 nan 0.000 0.530 142 E N 0.192 120.401 120.200 0.015 0.000 2.153 142 E HA -0.153 4.197 4.350 0.000 0.000 0.194 142 E C 1.952 178.558 176.600 0.010 0.000 0.988 142 E CA 1.366 57.773 56.400 0.012 0.000 0.811 142 E CB -0.162 29.543 29.700 0.009 0.000 0.746 142 E HN 0.863 nan 8.360 nan 0.000 0.466 143 E N 0.506 120.712 120.200 0.009 0.000 2.072 143 E HA -0.106 4.245 4.350 0.000 0.000 0.191 143 E C 2.090 178.693 176.600 0.005 0.000 0.985 143 E CA 1.369 57.772 56.400 0.004 0.000 0.801 143 E CB -0.353 29.349 29.700 0.004 0.000 0.750 143 E HN 0.001 nan 8.360 nan 0.000 0.452 144 S N -0.781 114.929 115.700 0.017 0.000 2.368 144 S HA -0.054 4.416 4.470 0.000 0.000 0.225 144 S C 1.881 176.498 174.600 0.030 0.000 1.030 144 S CA 1.053 59.270 58.200 0.029 0.000 0.999 144 S CB -0.306 62.925 63.200 0.052 0.000 0.844 144 S HN 0.344 nan 8.310 nan 0.000 0.459 145 L N 0.938 122.179 121.223 0.030 0.000 2.046 145 L HA -0.093 4.247 4.340 0.000 0.000 0.208 145 L C 2.904 179.784 176.870 0.017 0.000 1.077 145 L CA 1.254 56.112 54.840 0.031 0.000 0.747 145 L CB -0.717 41.358 42.059 0.027 0.000 0.896 145 L HN 0.393 nan 8.230 nan 0.000 0.432 146 A N 0.164 122.987 122.820 0.006 0.000 1.877 146 A HA -0.241 4.079 4.320 0.000 0.000 0.216 146 A C 2.319 179.891 177.584 -0.021 0.000 1.186 146 A CA 1.840 53.874 52.037 -0.004 0.000 0.620 146 A CB -0.365 18.631 19.000 -0.006 0.000 0.822 146 A HN 0.312 nan 8.150 nan 0.000 0.443 147 K N -0.740 119.638 120.400 -0.038 0.000 2.057 147 K HA -0.111 4.209 4.320 0.000 0.000 0.207 147 K C 2.324 178.851 176.600 -0.121 0.000 1.049 147 K CA 1.532 57.764 56.287 -0.091 0.000 0.931 147 K CB -0.171 32.259 32.500 -0.117 0.000 0.714 147 K HN 0.390 nan 8.250 nan 0.000 0.440 148 R N 0.252 120.717 120.500 -0.058 0.000 2.081 148 R HA -0.061 4.279 4.340 0.000 0.000 0.235 148 R C 2.074 178.400 176.300 0.043 0.000 1.131 148 R CA 0.892 57.001 56.100 0.014 0.000 0.960 148 R CB -0.167 30.206 30.300 0.121 0.000 0.856 148 R HN 0.058 nan 8.270 nan 0.000 0.436 149 L N 0.169 121.409 121.223 0.027 0.000 2.109 149 L HA -0.022 4.318 4.340 0.000 0.000 0.207 149 L C 2.395 179.279 176.870 0.023 0.000 1.086 149 L CA 1.670 56.529 54.840 0.033 0.000 0.760 149 L CB -1.437 40.637 42.059 0.024 0.000 0.910 149 L HN 0.186 nan 8.230 nan 0.000 0.437 150 A N -0.101 122.719 122.820 -0.001 0.000 1.877 150 A HA -0.137 4.183 4.320 0.000 0.000 0.216 150 A C 2.537 180.121 177.584 0.000 0.000 1.186 150 A CA 1.823 53.855 52.037 -0.007 0.000 0.620 150 A CB -0.706 18.277 19.000 -0.028 0.000 0.822 150 A HN 0.368 nan 8.150 nan 0.000 0.443 151 A N -0.128 122.678 122.820 -0.023 0.000 1.908 151 A HA 0.114 4.434 4.320 0.000 0.000 0.218 151 A C 2.511 180.155 177.584 0.101 0.000 1.181 151 A CA 2.263 54.307 52.037 0.012 0.000 0.627 151 A CB -1.056 17.899 19.000 -0.074 0.000 0.818 151 A HN 1.096 nan 8.150 nan 0.000 0.445 152 A N -0.514 122.371 122.820 0.109 0.000 1.883 152 A HA -0.185 4.135 4.320 0.000 0.000 0.217 152 A C 2.268 179.914 177.584 0.104 0.000 1.186 152 A CA 1.683 53.794 52.037 0.124 0.000 0.624 152 A CB -0.506 18.553 19.000 0.099 0.000 0.822 152 A HN 0.535 nan 8.150 nan 0.000 0.444 153 R N -1.107 119.435 120.500 0.069 0.000 2.082 153 R HA -0.119 4.221 4.340 0.000 0.000 0.234 153 R C 2.426 178.760 176.300 0.056 0.000 1.136 153 R CA 2.094 58.227 56.100 0.054 0.000 0.935 153 R CB -0.783 29.537 30.300 0.034 0.000 0.842 153 R HN 0.566 nan 8.270 nan 0.000 0.430 154 T N 1.011 115.596 114.554 0.053 0.000 2.635 154 T HA -0.153 4.197 4.350 0.000 0.000 0.267 154 T C 1.149 175.892 174.700 0.073 0.000 1.040 154 T CA 1.839 63.969 62.100 0.051 0.000 1.156 154 T CB -0.344 68.550 68.868 0.043 0.000 0.863 154 T HN 0.292 nan 8.240 nan 0.000 0.430 155 D N 0.786 121.255 120.400 0.115 0.000 2.224 155 D HA 0.043 4.683 4.640 0.000 0.000 0.205 155 D C 1.938 178.323 176.300 0.143 0.000 0.965 155 D CA 0.458 54.553 54.000 0.158 0.000 0.852 155 D CB -0.298 40.646 40.800 0.239 0.000 0.947 155 D HN 0.273 nan 8.370 nan 0.000 0.494 156 M N 1.038 120.720 119.600 0.136 0.000 2.521 156 M HA -0.161 4.319 4.480 0.000 0.000 0.260 156 M C 1.770 178.032 176.300 -0.064 0.000 1.068 156 M CA 0.987 56.335 55.300 0.080 0.000 1.060 156 M CB -0.692 31.968 32.600 0.101 0.000 1.398 156 M HN 0.217 nan 8.290 nan 0.000 0.473 157 E N 0.560 120.746 120.200 -0.024 0.000 2.033 157 E HA -0.199 4.151 4.350 0.000 0.000 0.199 157 E C 2.133 178.681 176.600 -0.087 0.000 1.011 157 E CA 2.088 58.465 56.400 -0.039 0.000 0.815 157 E CB -0.840 28.857 29.700 -0.005 0.000 0.755 157 E HN 0.508 nan 8.360 nan 0.000 0.451 158 S N 1.389 117.049 115.700 -0.067 0.000 2.380 158 S HA -0.297 4.173 4.470 0.000 0.000 0.229 158 S C 2.212 176.726 174.600 -0.144 0.000 1.043 158 S CA 2.684 60.864 58.200 -0.033 0.000 1.038 158 S CB -1.260 62.025 63.200 0.141 0.000 0.872 158 S HN 0.447 nan 8.310 nan 0.000 0.456 159 S N 0.381 115.677 115.700 -0.672 0.000 2.441 159 S HA -0.074 4.396 4.470 0.000 0.000 0.242 159 S C 1.818 176.260 174.600 -0.262 0.000 1.018 159 S CA 2.062 59.720 58.200 -0.903 0.000 0.988 159 S CB -0.696 61.767 63.200 -1.228 0.000 0.778 159 S HN 0.951 nan 8.310 nan 0.000 0.498 160 K N 0.901 121.200 120.400 -0.169 0.000 2.354 160 K HA 0.350 4.670 4.320 0.000 0.000 0.194 160 K C 0.700 177.276 176.600 -0.039 0.000 1.045 160 K CA 0.479 56.719 56.287 -0.077 0.000 1.026 160 K CB -0.517 31.939 32.500 -0.073 0.000 0.866 160 K HN 0.727 nan 8.250 nan 0.000 0.530 161 E N 2.301 122.480 120.200 -0.034 0.000 2.498 161 E HA 0.023 4.373 4.350 0.000 0.000 0.252 161 E C -2.322 174.254 176.600 -0.039 0.000 1.025 161 E CA -1.845 54.532 56.400 -0.037 0.000 0.938 161 E CB 0.146 29.817 29.700 -0.048 0.000 0.947 161 E HN 0.160 nan 8.360 nan 0.000 0.478 162 P HA -0.066 nan 4.420 nan 0.000 0.257 162 P C 0.467 177.737 177.300 -0.050 0.000 1.162 162 P CA 1.354 64.434 63.100 -0.032 0.000 0.762 162 P CB 0.475 32.158 31.700 -0.027 0.000 0.753 163 G N 2.211 110.986 108.800 -0.042 0.000 2.212 163 G HA2 -0.355 3.605 3.960 0.000 0.000 0.266 163 G HA3 -0.355 3.605 3.960 0.000 0.000 0.266 163 G C 0.718 175.536 174.900 -0.137 0.000 0.978 163 G CA 0.384 45.446 45.100 -0.063 0.000 0.632 163 G HN 0.539 nan 8.290 nan 0.000 0.537 164 L N -0.204 120.910 121.223 -0.182 0.000 1.973 164 L HA 0.452 4.792 4.340 0.000 0.000 0.208 164 L C 1.208 177.742 176.870 -0.560 0.000 1.073 164 L CA 1.691 56.284 54.840 -0.412 0.000 0.746 164 L CB -0.374 41.450 42.059 -0.391 0.000 0.891 164 L HN 0.220 nan 8.230 nan 0.000 0.433 165 F N -0.093 119.816 119.950 -0.069 0.000 2.422 165 F HA 0.218 4.745 4.527 0.000 0.000 0.333 165 F C 1.556 177.395 175.800 0.064 0.000 1.095 165 F CA -0.490 57.531 58.000 0.035 0.000 1.038 165 F CB 0.811 39.855 39.000 0.073 0.000 1.156 165 F HN 0.008 nan 8.300 nan 0.000 0.483 166 D N 1.515 122.106 120.400 0.319 0.000 2.277 166 D HA 0.030 4.670 4.640 0.000 0.000 0.208 166 D C -0.050 176.358 176.300 0.179 0.000 0.962 166 D CA 1.173 55.297 54.000 0.208 0.000 0.865 166 D CB 0.574 41.493 40.800 0.198 0.000 0.939 166 D HN 0.214 nan 8.370 nan 0.000 0.510 167 L N -0.299 121.059 121.223 0.226 0.000 2.653 167 L HA 0.305 4.645 4.340 0.000 0.000 0.257 167 L C -1.918 175.033 176.870 0.135 0.000 0.969 167 L CA -0.657 54.269 54.840 0.144 0.000 0.869 167 L CB 2.383 44.503 42.059 0.101 0.000 1.439 167 L HN -0.367 nan 8.230 nan 0.000 0.414 168 V N 4.912 124.876 119.914 0.083 0.000 2.444 168 V HA 0.568 4.688 4.120 0.000 0.000 0.294 168 V C -0.314 175.810 176.094 0.051 0.000 1.022 168 V CA -0.310 62.035 62.300 0.075 0.000 0.850 168 V CB 1.606 33.458 31.823 0.048 0.000 0.992 168 V HN 0.581 nan 8.190 nan 0.000 0.426 169 I N 5.662 126.253 120.570 0.034 0.000 2.406 169 I HA 0.485 4.655 4.170 0.000 0.000 0.290 169 I C -0.437 175.681 176.117 0.001 0.000 0.999 169 I CA -0.509 60.794 61.300 0.005 0.000 1.124 169 I CB 1.980 39.968 38.000 -0.021 0.000 1.289 169 I HN 0.421 nan 8.210 nan 0.000 0.441 170 I N 5.369 125.942 120.570 0.006 0.000 2.312 170 I HA 0.111 4.281 4.170 0.000 0.000 0.291 170 I C 0.343 176.454 176.117 -0.010 0.000 1.031 170 I CA -0.220 61.083 61.300 0.004 0.000 1.293 170 I CB 0.707 38.714 38.000 0.012 0.000 1.403 170 I HN 0.530 nan 8.210 nan 0.000 0.484 171 N N 5.035 123.721 118.700 -0.023 0.000 3.188 171 N HA 0.009 4.749 4.740 0.000 0.000 0.279 171 N C 0.176 175.676 175.510 -0.018 0.000 1.213 171 N CA 0.157 53.191 53.050 -0.026 0.000 1.138 171 N CB 0.161 38.620 38.487 -0.047 0.000 1.417 171 N HN 0.533 nan 8.380 nan 0.000 0.526 172 D N 0.754 121.149 120.400 -0.009 0.000 2.454 172 D HA -0.028 4.612 4.640 0.000 0.000 0.247 172 D C -0.517 175.779 176.300 -0.006 0.000 1.143 172 D CA 0.679 54.675 54.000 -0.006 0.000 0.972 172 D CB -0.023 40.776 40.800 -0.001 0.000 1.070 172 D HN 0.524 nan 8.370 nan 0.000 0.433 173 D N -0.169 120.230 120.400 -0.002 0.000 2.280 173 D HA 0.082 4.722 4.640 0.000 0.000 0.243 173 D C 1.072 177.373 176.300 0.002 0.000 1.129 173 D CA -0.388 53.612 54.000 -0.001 0.000 0.848 173 D CB 0.934 41.736 40.800 0.003 0.000 1.107 173 D HN 0.056 nan 8.370 nan 0.000 0.471 174 L N 4.131 125.351 121.223 -0.005 0.000 2.017 174 L HA -0.108 4.232 4.340 0.000 0.000 0.208 174 L C 1.319 178.207 176.870 0.030 0.000 1.073 174 L CA 1.902 56.740 54.840 -0.004 0.000 0.745 174 L CB -0.559 41.480 42.059 -0.033 0.000 0.894 174 L HN 0.537 nan 8.230 nan 0.000 0.432 175 D N -0.237 120.180 120.400 0.029 0.000 2.123 175 D HA -0.257 4.383 4.640 0.000 0.000 0.196 175 D C 2.128 178.480 176.300 0.086 0.000 0.992 175 D CA 1.563 55.605 54.000 0.071 0.000 0.833 175 D CB -0.103 40.723 40.800 0.043 0.000 0.954 175 D HN 0.436 nan 8.370 nan 0.000 0.455 176 K N 0.588 121.015 120.400 0.044 0.000 2.057 176 K HA -0.088 4.232 4.320 0.000 0.000 0.207 176 K C 2.009 178.624 176.600 0.026 0.000 1.049 176 K CA 1.224 57.528 56.287 0.028 0.000 0.931 176 K CB 0.000 32.509 32.500 0.014 0.000 0.714 176 K HN 0.020 nan 8.250 nan 0.000 0.440 177 A N 0.339 123.180 122.820 0.034 0.000 1.898 177 A HA -0.188 4.132 4.320 0.000 0.000 0.216 177 A C 2.053 179.665 177.584 0.048 0.000 1.181 177 A CA 1.325 53.377 52.037 0.024 0.000 0.620 177 A CB -0.891 18.117 19.000 0.013 0.000 0.819 177 A HN 0.565 nan 8.150 nan 0.000 0.442 178 Y N 0.777 121.043 120.300 -0.057 0.000 2.181 178 Y HA -0.085 4.465 4.550 0.000 0.000 0.288 178 Y C 2.615 178.490 175.900 -0.043 0.000 1.146 178 Y CA 1.000 59.061 58.100 -0.065 0.000 1.164 178 Y CB -0.598 37.822 38.460 -0.066 0.000 0.982 178 Y HN 0.302 nan 8.280 nan 0.000 0.515 179 A N -1.007 121.757 122.820 -0.093 0.000 1.933 179 A HA -0.173 4.147 4.320 0.000 0.000 0.218 179 A C 2.264 179.756 177.584 -0.154 0.000 1.175 179 A CA 2.186 54.125 52.037 -0.164 0.000 0.628 179 A CB -1.284 17.687 19.000 -0.048 0.000 0.814 179 A HN 0.481 nan 8.150 nan 0.000 0.444 180 T N 0.073 114.572 114.554 -0.092 0.000 2.746 180 T HA -0.133 4.217 4.350 0.000 0.000 0.267 180 T C 1.839 176.481 174.700 -0.098 0.000 1.039 180 T CA 1.536 63.594 62.100 -0.070 0.000 1.142 180 T CB -0.358 68.488 68.868 -0.036 0.000 0.866 180 T HN 0.365 nan 8.240 nan 0.000 0.444 181 L N 1.266 122.409 121.223 -0.134 0.000 2.017 181 L HA -0.013 4.327 4.340 0.000 0.000 0.208 181 L C 2.172 178.924 176.870 -0.198 0.000 1.073 181 L CA 1.851 56.601 54.840 -0.151 0.000 0.745 181 L CB -0.488 41.480 42.059 -0.150 0.000 0.894 181 L HN 0.057 nan 8.230 nan 0.000 0.432 182 K N -0.846 119.366 120.400 -0.314 0.000 2.097 182 K HA -0.225 4.095 4.320 0.000 0.000 0.206 182 K C 2.145 178.666 176.600 -0.132 0.000 1.049 182 K CA 1.634 57.768 56.287 -0.255 0.000 0.933 182 K CB -0.171 32.123 32.500 -0.345 0.000 0.717 182 K HN 0.550 nan 8.250 nan 0.000 0.442 183 Q N 0.582 120.313 119.800 -0.115 0.000 2.119 183 Q HA -0.129 4.211 4.340 0.000 0.000 0.201 183 Q C 1.985 177.960 176.000 -0.042 0.000 0.972 183 Q CA 1.333 57.097 55.803 -0.064 0.000 0.847 183 Q CB -0.066 28.640 28.738 -0.052 0.000 0.903 183 Q HN 0.308 nan 8.270 nan 0.000 0.433 184 A N 0.610 123.403 122.820 -0.045 0.000 1.978 184 A HA -0.116 4.204 4.320 0.000 0.000 0.220 184 A C 1.725 179.304 177.584 -0.008 0.000 1.170 184 A CA 1.110 53.136 52.037 -0.019 0.000 0.636 184 A CB -0.346 18.645 19.000 -0.016 0.000 0.810 184 A HN 0.452 nan 8.150 nan 0.000 0.448 185 L N 0.414 121.626 121.223 -0.017 0.000 2.667 185 L HA 0.034 4.374 4.340 0.000 0.000 0.232 185 L C 2.285 179.166 176.870 0.017 0.000 1.138 185 L CA 0.587 55.442 54.840 0.025 0.000 0.921 185 L CB -0.084 42.010 42.059 0.059 0.000 1.180 185 L HN 0.508 nan 8.230 nan 0.000 0.487 186 S N -0.436 115.256 115.700 -0.014 0.000 2.387 186 S HA -0.238 4.232 4.470 0.000 0.000 0.230 186 S C 1.722 176.309 174.600 -0.021 0.000 1.035 186 S CA 1.304 59.491 58.200 -0.023 0.000 1.014 186 S CB -0.061 63.126 63.200 -0.022 0.000 0.836 186 S HN 0.370 nan 8.310 nan 0.000 0.466 187 E N 1.476 121.670 120.200 -0.011 0.000 2.006 187 E HA -0.012 4.338 4.350 0.000 0.000 0.192 187 E C 2.169 178.753 176.600 -0.026 0.000 0.993 187 E CA 1.484 57.875 56.400 -0.014 0.000 0.808 187 E CB -0.703 28.994 29.700 -0.005 0.000 0.764 187 E HN 0.608 nan 8.360 nan 0.000 0.449 188 E N 0.168 120.359 120.200 -0.015 0.000 2.108 188 E HA -0.212 4.138 4.350 0.000 0.000 0.203 188 E C 2.103 178.640 176.600 -0.106 0.000 1.022 188 E CA 1.519 57.893 56.400 -0.042 0.000 0.823 188 E CB -0.289 29.417 29.700 0.009 0.000 0.744 188 E HN 0.291 nan 8.360 nan 0.000 0.456 189 I N 0.037 120.551 120.570 -0.093 0.000 2.127 189 I HA -0.337 3.833 4.170 0.000 0.000 0.241 189 I C 2.702 178.746 176.117 -0.121 0.000 1.075 189 I CA 1.876 63.072 61.300 -0.174 0.000 1.334 189 I CB -0.547 37.343 38.000 -0.183 0.000 1.040 189 I HN 0.169 nan 8.210 nan 0.000 0.405 190 K N 1.219 121.577 120.400 -0.069 0.000 2.026 190 K HA -0.184 4.136 4.320 0.000 0.000 0.208 190 K C 2.026 178.599 176.600 -0.045 0.000 1.048 190 K CA 1.562 57.824 56.287 -0.042 0.000 0.929 190 K CB -0.817 31.668 32.500 -0.025 0.000 0.713 190 K HN 0.345 nan 8.250 nan 0.000 0.439 191 K N -0.174 120.196 120.400 -0.050 0.000 2.009 191 K HA -0.048 4.272 4.320 0.000 0.000 0.210 191 K C 2.535 179.100 176.600 -0.059 0.000 1.049 191 K CA 1.211 57.470 56.287 -0.047 0.000 0.929 191 K CB -0.400 32.073 32.500 -0.045 0.000 0.714 191 K HN 0.384 nan 8.250 nan 0.000 0.440 192 A N 0.832 123.597 122.820 -0.091 0.000 2.234 192 A HA -0.168 4.152 4.320 0.000 0.000 0.216 192 A C 1.345 178.886 177.584 -0.072 0.000 1.167 192 A CA 2.112 54.086 52.037 -0.105 0.000 0.698 192 A CB -0.834 18.055 19.000 -0.185 0.000 0.779 192 A HN 0.498 nan 8.150 nan 0.000 0.475 193 Q N -2.806 116.961 119.800 -0.054 0.000 2.506 193 Q HA -0.040 4.300 4.340 0.000 0.000 0.268 193 Q C 1.119 177.113 176.000 -0.010 0.000 1.002 193 Q CA 1.818 57.605 55.803 -0.027 0.000 1.052 193 Q CB -2.717 26.009 28.738 -0.019 0.000 1.383 193 Q HN 2.272 nan 8.270 nan 0.000 0.537 194 G N 0.000 108.786 108.800 -0.023 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.125 45.100 0.042 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925