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 1uzr_1_B DATA FIRST_RESID 9 DATA SEQUENCE DRVSAINWNR LQDEKDAEVW DRLTGNFWLP EKVPVSNDIP SWGTLTAGEK DATA SEQUENCE QLTMRVFTGL TMLDTIQGTV GAVSLIPDAL TPHEEAVLTN IAFMESVHAK DATA SEQUENCE SYSQIFSTLC STAEIDDAFR WSEENRNLQR KAEIVLQSYR GDEPLKRKVA DATA SEQUENCE STLLESFLFY SGFYLPMYWS SRAKLTNTAD MIRLIIRDEA VHGYYIGYKF DATA SEQUENCE QRGLALVDDV TRAELKDYTY ELLFELYDNE VEYTQDLYDE VGLTEDVKKF DATA SEQUENCE LRYNANKALM NLGYEALFPR DETDVNPAIL SALSPNAD 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.291 176.300 -0.015 0.000 2.045 9 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 9 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 10 R N 0.286 120.775 120.500 -0.018 0.000 2.528 10 R HA 0.599 4.939 4.340 0.001 0.000 0.271 10 R C -1.123 175.161 176.300 -0.026 0.000 1.056 10 R CA -0.497 55.591 56.100 -0.020 0.000 1.117 10 R CB 1.040 31.328 30.300 -0.020 0.000 1.085 10 R HN 0.234 nan 8.270 nan 0.000 0.530 11 V N 2.194 122.092 119.914 -0.027 0.000 2.407 11 V HA 0.211 4.332 4.120 0.001 0.000 0.291 11 V C -0.062 176.009 176.094 -0.039 0.000 1.018 11 V CA -0.753 61.526 62.300 -0.036 0.000 0.842 11 V CB 1.596 33.400 31.823 -0.031 0.000 0.996 11 V HN 0.862 nan 8.190 nan 0.000 0.426 12 S N 3.089 118.758 115.700 -0.051 0.000 2.585 12 S HA 0.579 5.049 4.470 0.001 0.000 0.273 12 S C 0.648 175.211 174.600 -0.062 0.000 1.339 12 S CA -0.129 58.039 58.200 -0.053 0.000 1.028 12 S CB 1.210 64.372 63.200 -0.064 0.000 0.906 12 S HN 1.078 nan 8.310 nan 0.000 0.528 13 A N 2.399 125.189 122.820 -0.050 0.000 2.477 13 A HA 0.308 4.628 4.320 0.001 0.000 0.246 13 A C 0.175 177.710 177.584 -0.082 0.000 1.078 13 A CA -0.242 51.766 52.037 -0.048 0.000 0.770 13 A CB -0.228 18.757 19.000 -0.025 0.000 1.011 13 A HN 0.846 nan 8.150 nan 0.000 0.494 14 I N 2.142 122.650 120.570 -0.104 0.000 2.588 14 I HA 0.104 4.274 4.170 0.001 0.000 0.283 14 I C -0.016 176.041 176.117 -0.101 0.000 1.119 14 I CA -0.130 61.045 61.300 -0.208 0.000 1.419 14 I CB 0.481 38.306 38.000 -0.292 0.000 1.394 14 I HN 0.696 nan 8.210 nan 0.000 0.562 15 N N 6.905 125.532 118.700 -0.122 0.000 2.564 15 N HA 0.167 4.907 4.740 0.001 0.000 0.248 15 N C -0.380 175.193 175.510 0.105 0.000 0.986 15 N CA -0.457 52.605 53.050 0.021 0.000 0.921 15 N CB 0.548 39.044 38.487 0.015 0.000 1.136 15 N HN 0.626 nan 8.380 nan 0.000 0.509 16 W N 1.792 123.137 121.300 0.074 0.000 2.937 16 W HA 0.193 4.853 4.660 0.001 0.000 0.245 16 W C 1.221 177.724 176.519 -0.027 0.000 1.306 16 W CA -0.171 57.199 57.345 0.042 0.000 1.470 16 W CB 0.291 29.713 29.460 -0.064 0.000 1.132 16 W HN 0.494 nan 8.180 nan 0.000 0.675 17 N N 0.332 119.138 118.700 0.177 0.000 2.398 17 N HA 0.051 4.791 4.740 0.001 0.000 0.188 17 N C 0.100 175.635 175.510 0.042 0.000 1.122 17 N CA 0.585 53.690 53.050 0.091 0.000 0.866 17 N CB 0.064 38.593 38.487 0.069 0.000 0.970 17 N HN 0.153 nan 8.380 nan 0.000 0.462 18 R N 0.903 121.422 120.500 0.031 0.000 2.443 18 R HA 0.360 4.700 4.340 0.001 0.000 0.287 18 R C -0.648 175.607 176.300 -0.075 0.000 1.425 18 R CA -0.362 55.734 56.100 -0.006 0.000 1.300 18 R CB 0.845 31.153 30.300 0.014 0.000 1.129 18 R HN -0.045 nan 8.270 nan 0.000 0.577 19 L N 2.335 123.444 121.223 -0.191 0.000 2.380 19 L HA 0.128 4.469 4.340 0.001 0.000 0.273 19 L C 1.377 178.145 176.870 -0.169 0.000 1.138 19 L CA 0.087 54.684 54.840 -0.405 0.000 0.832 19 L CB 1.038 42.906 42.059 -0.319 0.000 1.124 19 L HN 0.452 nan 8.230 nan 0.000 0.454 20 Q N 0.557 120.288 119.800 -0.116 0.000 2.354 20 Q HA 0.053 4.393 4.340 0.001 0.000 0.203 20 Q C -0.333 175.665 176.000 -0.003 0.000 0.933 20 Q CA 0.568 56.361 55.803 -0.016 0.000 0.901 20 Q CB 0.501 29.259 28.738 0.033 0.000 1.007 20 Q HN 0.484 nan 8.270 nan 0.000 0.495 21 D N -0.339 120.053 120.400 -0.014 0.000 2.613 21 D HA 0.016 4.656 4.640 0.001 0.000 0.230 21 D C -0.234 176.086 176.300 0.033 0.000 1.365 21 D CA -0.138 53.894 54.000 0.053 0.000 0.976 21 D CB 1.545 42.425 40.800 0.133 0.000 1.415 21 D HN -0.070 nan 8.370 nan 0.000 0.589 22 E N 3.192 123.415 120.200 0.038 0.000 2.265 22 E HA -0.164 4.186 4.350 0.001 0.000 0.196 22 E C 1.400 178.046 176.600 0.076 0.000 0.996 22 E CA 1.432 57.855 56.400 0.038 0.000 0.832 22 E CB 0.221 29.945 29.700 0.040 0.000 0.756 22 E HN 0.334 nan 8.360 nan 0.000 0.491 23 K N 0.376 120.829 120.400 0.089 0.000 2.152 23 K HA -0.176 4.145 4.320 0.001 0.000 0.206 23 K C 1.388 178.085 176.600 0.162 0.000 1.048 23 K CA 1.751 58.082 56.287 0.073 0.000 0.933 23 K CB -0.065 32.360 32.500 -0.124 0.000 0.721 23 K HN 0.226 nan 8.250 nan 0.000 0.447 24 D N -0.100 120.429 120.400 0.215 0.000 2.117 24 D HA -0.166 4.475 4.640 0.001 0.000 0.197 24 D C 1.769 178.239 176.300 0.284 0.000 0.987 24 D CA 1.506 55.663 54.000 0.260 0.000 0.829 24 D CB -0.288 40.641 40.800 0.214 0.000 0.961 24 D HN 0.324 nan 8.370 nan 0.000 0.460 25 A N 0.983 123.954 122.820 0.251 0.000 1.902 25 A HA -0.195 4.125 4.320 0.001 0.000 0.217 25 A C 2.104 179.846 177.584 0.263 0.000 1.181 25 A CA 1.456 53.698 52.037 0.341 0.000 0.623 25 A CB -0.492 18.650 19.000 0.236 0.000 0.818 25 A HN 0.188 nan 8.150 nan 0.000 0.443 26 E N -0.537 119.763 120.200 0.166 0.000 2.072 26 E HA -0.099 4.251 4.350 0.001 0.000 0.191 26 E C 1.970 178.635 176.600 0.107 0.000 0.985 26 E CA 1.217 57.689 56.400 0.120 0.000 0.801 26 E CB -0.180 29.572 29.700 0.086 0.000 0.750 26 E HN 0.380 nan 8.360 nan 0.000 0.452 27 V N 1.141 121.101 119.914 0.077 0.000 2.358 27 V HA -0.219 3.901 4.120 0.001 0.000 0.246 27 V C 1.927 178.042 176.094 0.035 0.000 1.047 27 V CA 1.371 63.656 62.300 -0.025 0.000 1.035 27 V CB -0.598 31.028 31.823 -0.328 0.000 0.658 27 V HN 0.551 nan 8.190 nan 0.000 0.452 28 W N 1.589 122.878 121.300 -0.018 0.000 2.317 28 W HA -0.245 4.415 4.660 0.001 0.000 0.318 28 W C 2.060 178.580 176.519 0.001 0.000 1.227 28 W CA 2.426 59.789 57.345 0.032 0.000 1.269 28 W CB -0.410 29.122 29.460 0.121 0.000 1.155 28 W HN 0.359 nan 8.180 nan 0.000 0.484 29 D N -0.217 120.305 120.400 0.205 0.000 2.117 29 D HA -0.177 4.463 4.640 0.001 0.000 0.197 29 D C 2.125 178.419 176.300 -0.009 0.000 0.987 29 D CA 1.659 55.713 54.000 0.091 0.000 0.829 29 D CB -0.472 40.403 40.800 0.125 0.000 0.961 29 D HN 0.155 nan 8.370 nan 0.000 0.460 30 R N 0.308 120.812 120.500 0.008 0.000 2.066 30 R HA 0.006 4.347 4.340 0.001 0.000 0.232 30 R C 2.416 178.705 176.300 -0.019 0.000 1.131 30 R CA 0.813 56.914 56.100 0.002 0.000 0.955 30 R CB -0.331 29.981 30.300 0.020 0.000 0.851 30 R HN 0.137 nan 8.270 nan 0.000 0.432 31 L N -0.290 120.900 121.223 -0.055 0.000 2.109 31 L HA -0.100 4.241 4.340 0.001 0.000 0.207 31 L C 2.435 179.250 176.870 -0.091 0.000 1.086 31 L CA 1.726 56.542 54.840 -0.040 0.000 0.760 31 L CB -0.652 41.381 42.059 -0.045 0.000 0.910 31 L HN 0.471 nan 8.230 nan 0.000 0.437 32 T N -3.567 110.824 114.554 -0.271 0.000 2.857 32 T HA -0.051 4.300 4.350 0.001 0.000 0.266 32 T C 1.901 176.557 174.700 -0.073 0.000 1.048 32 T CA 0.863 62.795 62.100 -0.280 0.000 1.139 32 T CB -0.698 67.812 68.868 -0.598 0.000 0.874 32 T HN 0.349 nan 8.240 nan 0.000 0.455 33 G N 1.197 109.966 108.800 -0.051 0.000 2.471 33 G HA2 -0.097 3.864 3.960 0.001 0.000 0.219 33 G HA3 -0.097 3.864 3.960 0.001 0.000 0.219 33 G C 1.370 176.312 174.900 0.071 0.000 1.125 33 G CA 0.252 45.362 45.100 0.016 0.000 0.775 33 G HN 0.638 nan 8.290 nan 0.000 0.548 34 N N -0.454 118.297 118.700 0.084 0.000 2.322 34 N HA 0.144 4.884 4.740 0.001 0.000 0.194 34 N C -0.076 175.585 175.510 0.253 0.000 1.126 34 N CA -0.672 52.456 53.050 0.129 0.000 0.845 34 N CB 0.116 38.660 38.487 0.095 0.000 0.976 34 N HN 0.303 nan 8.380 nan 0.000 0.475 35 F N 3.083 123.085 119.950 0.087 0.000 2.629 35 F HA -0.045 4.482 4.527 0.001 0.000 0.377 35 F C 0.154 176.075 175.800 0.202 0.000 1.101 35 F CA 0.013 58.066 58.000 0.088 0.000 1.301 35 F CB 0.319 39.338 39.000 0.031 0.000 1.062 35 F HN 0.073 nan 8.300 nan 0.000 0.583 36 W N 6.199 126.955 121.300 -0.906 0.000 3.066 36 W HA 0.667 5.327 4.660 0.001 0.000 0.330 36 W C -2.675 173.328 176.519 -0.860 0.000 1.253 36 W CA -1.488 55.408 57.345 -0.748 0.000 1.187 36 W CB 0.720 29.962 29.460 -0.364 0.000 1.434 36 W HN 0.548 nan 8.180 nan 0.000 0.572 37 L N 1.747 122.771 121.223 -0.332 0.000 2.388 37 L HA 0.376 4.716 4.340 0.001 0.000 0.264 37 L C -1.409 175.499 176.870 0.063 0.000 0.998 37 L CA -2.123 52.514 54.840 -0.337 0.000 0.817 37 L CB 3.053 44.983 42.059 -0.214 0.000 1.338 37 L HN 0.078 nan 8.230 nan 0.000 0.414 38 P HA -0.115 nan 4.420 nan 0.000 0.222 38 P C 0.652 177.979 177.300 0.045 0.000 1.147 38 P CA 1.014 64.196 63.100 0.136 0.000 0.790 38 P CB 0.341 32.054 31.700 0.021 0.000 0.780 39 E N 0.477 120.686 120.200 0.015 0.000 2.338 39 E HA -0.158 4.193 4.350 0.001 0.000 0.197 39 E C 1.696 178.301 176.600 0.008 0.000 1.007 39 E CA 0.927 57.331 56.400 0.005 0.000 0.849 39 E CB -0.682 29.022 29.700 0.006 0.000 0.774 39 E HN 0.451 nan 8.360 nan 0.000 0.506 40 K N -0.256 120.156 120.400 0.020 0.000 2.487 40 K HA 0.077 4.398 4.320 0.001 0.000 0.192 40 K C -0.180 176.404 176.600 -0.026 0.000 1.027 40 K CA 0.217 56.508 56.287 0.006 0.000 1.054 40 K CB 0.478 32.992 32.500 0.023 0.000 0.824 40 K HN -0.136 nan 8.250 nan 0.000 0.510 41 V N 3.578 123.469 119.914 -0.038 0.000 2.384 41 V HA 0.330 4.450 4.120 0.001 0.000 0.287 41 V C -2.392 173.669 176.094 -0.055 0.000 1.020 41 V CA -1.949 60.306 62.300 -0.075 0.000 0.850 41 V CB 1.396 33.141 31.823 -0.131 0.000 0.987 41 V HN 0.232 nan 8.190 nan 0.000 0.436 42 P HA 0.245 nan 4.420 nan 0.000 0.274 42 P C 0.222 177.499 177.300 -0.039 0.000 1.504 42 P CA -0.048 63.030 63.100 -0.036 0.000 1.011 42 P CB 1.643 33.326 31.700 -0.030 0.000 1.366 43 V N 2.986 122.876 119.914 -0.040 0.000 3.623 43 V HA -0.104 4.016 4.120 0.001 0.000 0.271 43 V C 2.287 178.363 176.094 -0.029 0.000 1.248 43 V CA 1.812 64.088 62.300 -0.040 0.000 1.156 43 V CB -0.582 31.209 31.823 -0.053 0.000 0.870 43 V HN 0.561 nan 8.190 nan 0.000 0.453 44 S N -0.205 115.482 115.700 -0.022 0.000 2.453 44 S HA -0.168 4.303 4.470 0.001 0.000 0.231 44 S C 1.444 176.041 174.600 -0.004 0.000 1.005 44 S CA 1.421 59.613 58.200 -0.012 0.000 0.949 44 S CB -0.778 62.417 63.200 -0.008 0.000 0.774 44 S HN 0.736 nan 8.310 nan 0.000 0.510 45 N N 1.670 120.366 118.700 -0.007 0.000 2.573 45 N HA -0.020 4.720 4.740 0.001 0.000 0.187 45 N C 0.305 175.819 175.510 0.007 0.000 1.107 45 N CA 0.826 53.875 53.050 -0.002 0.000 0.918 45 N CB -0.101 38.381 38.487 -0.008 0.000 0.966 45 N HN 0.390 nan 8.380 nan 0.000 0.448 46 D N 0.454 120.860 120.400 0.011 0.000 2.355 46 D HA 0.053 4.693 4.640 0.001 0.000 0.218 46 D C 1.675 178.017 176.300 0.071 0.000 1.004 46 D CA 0.148 54.169 54.000 0.036 0.000 0.880 46 D CB 0.132 40.953 40.800 0.035 0.000 0.911 46 D HN 0.336 nan 8.370 nan 0.000 0.528 47 I N 1.481 122.084 120.570 0.054 0.000 2.163 47 I HA -0.225 3.946 4.170 0.001 0.000 0.243 47 I C -0.545 175.634 176.117 0.103 0.000 1.085 47 I CA 1.262 62.615 61.300 0.089 0.000 1.347 47 I CB -1.157 36.874 38.000 0.053 0.000 1.044 47 I HN 0.034 nan 8.210 nan 0.000 0.408 48 P HA -0.143 nan 4.420 nan 0.000 0.216 48 P C 1.807 179.118 177.300 0.018 0.000 1.153 48 P CA 1.859 64.976 63.100 0.029 0.000 0.848 48 P CB -0.131 31.575 31.700 0.011 0.000 0.787 49 S N -1.528 114.187 115.700 0.025 0.000 2.387 49 S HA -0.171 4.300 4.470 0.001 0.000 0.226 49 S C 2.038 176.623 174.600 -0.025 0.000 1.026 49 S CA 0.322 58.512 58.200 -0.016 0.000 0.972 49 S CB -1.807 61.382 63.200 -0.019 0.000 0.814 49 S HN 0.305 nan 8.310 nan 0.000 0.477 50 W N 2.759 123.977 121.300 -0.137 0.000 2.338 50 W HA -0.082 4.578 4.660 0.001 0.000 0.304 50 W C 2.083 178.514 176.519 -0.147 0.000 1.212 50 W CA 1.331 58.580 57.345 -0.161 0.000 1.264 50 W CB -0.837 28.567 29.460 -0.093 0.000 1.142 50 W HN 0.464 nan 8.180 nan 0.000 0.512 51 G N 0.148 108.914 108.800 -0.056 0.000 2.448 51 G HA2 -0.326 3.635 3.960 0.001 0.000 0.219 51 G HA3 -0.326 3.635 3.960 0.001 0.000 0.219 51 G C 1.450 176.230 174.900 -0.199 0.000 1.127 51 G CA 1.780 46.795 45.100 -0.142 0.000 0.766 51 G HN 0.380 nan 8.290 nan 0.000 0.552 52 T N -0.753 113.687 114.554 -0.189 0.000 3.035 52 T HA 0.241 4.592 4.350 0.001 0.000 0.268 52 T C 1.196 175.738 174.700 -0.265 0.000 1.109 52 T CA -0.136 61.850 62.100 -0.189 0.000 1.119 52 T CB -0.226 68.557 68.868 -0.141 0.000 0.900 52 T HN 0.103 nan 8.240 nan 0.000 0.503 53 L N 3.068 124.038 121.223 -0.421 0.000 2.452 53 L HA 0.297 4.637 4.340 0.001 0.000 0.267 53 L C 1.325 177.966 176.870 -0.382 0.000 1.188 53 L CA -0.680 53.870 54.840 -0.483 0.000 0.821 53 L CB 0.303 41.897 42.059 -0.775 0.000 1.102 53 L HN 0.325 nan 8.230 nan 0.000 0.470 54 T N -1.122 113.272 114.554 -0.266 0.000 2.788 54 T HA 0.267 4.617 4.350 0.001 0.000 0.287 54 T C 1.223 175.775 174.700 -0.247 0.000 1.007 54 T CA -0.148 61.828 62.100 -0.206 0.000 1.005 54 T CB 1.248 70.043 68.868 -0.121 0.000 1.012 54 T HN 0.652 nan 8.240 nan 0.000 0.530 55 A N 0.905 123.612 122.820 -0.189 0.000 1.908 55 A HA 0.094 4.414 4.320 0.001 0.000 0.218 55 A C 2.483 179.965 177.584 -0.170 0.000 1.181 55 A CA 1.950 53.880 52.037 -0.178 0.000 0.627 55 A CB -1.735 17.192 19.000 -0.122 0.000 0.818 55 A HN 1.093 nan 8.150 nan 0.000 0.445 56 G N -0.607 108.110 108.800 -0.138 0.000 2.402 56 G HA2 -0.161 3.799 3.960 0.001 0.000 0.216 56 G HA3 -0.161 3.799 3.960 0.001 0.000 0.216 56 G C 1.413 176.240 174.900 -0.123 0.000 1.162 56 G CA 0.933 45.959 45.100 -0.123 0.000 0.777 56 G HN 0.669 nan 8.290 nan 0.000 0.539 57 E N 0.290 120.427 120.200 -0.104 0.000 2.152 57 E HA -0.020 4.330 4.350 0.001 0.000 0.192 57 E C 2.441 178.965 176.600 -0.128 0.000 0.983 57 E CA 0.648 57.035 56.400 -0.021 0.000 0.818 57 E CB -0.008 29.721 29.700 0.050 0.000 0.758 57 E HN 0.346 nan 8.360 nan 0.000 0.467 58 K N 0.869 121.071 120.400 -0.329 0.000 2.025 58 K HA -0.194 4.127 4.320 0.001 0.000 0.207 58 K C 2.315 178.842 176.600 -0.122 0.000 1.049 58 K CA 1.272 57.311 56.287 -0.413 0.000 0.933 58 K CB -0.046 32.134 32.500 -0.533 0.000 0.714 58 K HN 0.057 nan 8.250 nan 0.000 0.438 59 Q N 0.912 120.611 119.800 -0.169 0.000 2.046 59 Q HA -0.182 4.158 4.340 0.001 0.000 0.200 59 Q C 2.193 178.023 176.000 -0.283 0.000 0.975 59 Q CA 1.198 56.880 55.803 -0.201 0.000 0.836 59 Q CB -0.077 28.535 28.738 -0.210 0.000 0.896 59 Q HN 0.199 nan 8.270 nan 0.000 0.428 60 L N 0.706 121.768 121.223 -0.269 0.000 1.990 60 L HA -0.208 4.133 4.340 0.001 0.000 0.213 60 L C 2.121 178.808 176.870 -0.305 0.000 1.072 60 L CA 2.544 57.176 54.840 -0.348 0.000 0.755 60 L CB -1.120 40.774 42.059 -0.275 0.000 0.889 60 L HN 0.206 nan 8.230 nan 0.000 0.432 61 T N -0.252 114.223 114.554 -0.131 0.000 2.708 61 T HA -0.206 4.144 4.350 0.001 0.000 0.266 61 T C 1.912 176.410 174.700 -0.335 0.000 1.037 61 T CA 2.156 64.151 62.100 -0.175 0.000 1.146 61 T CB -0.260 68.673 68.868 0.109 0.000 0.865 61 T HN 0.350 nan 8.240 nan 0.000 0.435 62 M N 0.338 119.867 119.600 -0.118 0.000 2.175 62 M HA -0.014 4.467 4.480 0.001 0.000 0.264 62 M C 2.522 178.778 176.300 -0.072 0.000 1.063 62 M CA 1.408 56.685 55.300 -0.038 0.000 1.119 62 M CB -0.326 32.154 32.600 -0.199 0.000 1.377 62 M HN 0.116 nan 8.290 nan 0.000 0.415 63 R N -0.281 120.005 120.500 -0.357 0.000 2.075 63 R HA -0.083 4.257 4.340 0.001 0.000 0.232 63 R C 2.202 178.320 176.300 -0.304 0.000 1.126 63 R CA 1.180 56.877 56.100 -0.672 0.000 0.963 63 R CB -0.618 28.749 30.300 -1.555 0.000 0.858 63 R HN 0.197 nan 8.270 nan 0.000 0.435 64 V N 0.776 120.543 119.914 -0.245 0.000 2.255 64 V HA -0.259 3.861 4.120 0.001 0.000 0.247 64 V C 2.100 178.316 176.094 0.204 0.000 1.051 64 V CA 1.735 64.035 62.300 -0.001 0.000 1.018 64 V CB -0.531 31.262 31.823 -0.049 0.000 0.641 64 V HN 0.170 nan 8.190 nan 0.000 0.445 65 F N 0.821 120.790 119.950 0.031 0.000 2.202 65 F HA -0.150 4.377 4.527 0.001 0.000 0.301 65 F C 2.606 178.228 175.800 -0.296 0.000 1.082 65 F CA 1.732 59.623 58.000 -0.183 0.000 1.313 65 F CB -1.755 37.272 39.000 0.045 0.000 1.024 65 F HN 0.175 nan 8.300 nan 0.000 0.495 66 T N -0.728 113.923 114.554 0.162 0.000 2.904 66 T HA -0.034 4.317 4.350 0.001 0.000 0.267 66 T C 2.358 177.101 174.700 0.072 0.000 1.059 66 T CA 1.169 63.280 62.100 0.020 0.000 1.137 66 T CB -0.769 68.095 68.868 -0.007 0.000 0.879 66 T HN 0.369 nan 8.240 nan 0.000 0.467 67 G N 1.574 110.513 108.800 0.232 0.000 2.418 67 G HA2 -0.120 3.841 3.960 0.001 0.000 0.217 67 G HA3 -0.120 3.841 3.960 0.001 0.000 0.217 67 G C 1.470 176.369 174.900 -0.001 0.000 1.158 67 G CA 0.423 45.644 45.100 0.202 0.000 0.771 67 G HN 0.430 nan 8.290 nan 0.000 0.545 68 L N 0.447 121.641 121.223 -0.049 0.000 2.046 68 L HA -0.093 4.247 4.340 0.001 0.000 0.208 68 L C 3.169 180.043 176.870 0.008 0.000 1.077 68 L CA 1.538 56.317 54.840 -0.102 0.000 0.747 68 L CB -0.838 41.141 42.059 -0.133 0.000 0.896 68 L HN 0.167 nan 8.230 nan 0.000 0.432 69 T N -0.407 114.082 114.554 -0.107 0.000 2.788 69 T HA -0.263 4.087 4.350 0.001 0.000 0.268 69 T C 1.837 176.639 174.700 0.171 0.000 1.044 69 T CA 1.537 63.711 62.100 0.123 0.000 1.139 69 T CB -0.155 68.779 68.868 0.109 0.000 0.867 69 T HN 0.283 nan 8.240 nan 0.000 0.454 70 M N 0.454 120.109 119.600 0.092 0.000 2.132 70 M HA -0.000 4.480 4.480 0.001 0.000 0.263 70 M C 1.910 178.256 176.300 0.076 0.000 1.065 70 M CA 1.525 56.877 55.300 0.087 0.000 1.122 70 M CB -0.219 32.400 32.600 0.032 0.000 1.365 70 M HN 0.213 nan 8.290 nan 0.000 0.411 71 L N -0.354 120.865 121.223 -0.006 0.000 2.083 71 L HA -0.232 4.108 4.340 0.001 0.000 0.209 71 L C 1.981 179.010 176.870 0.264 0.000 1.083 71 L CA 1.057 55.874 54.840 -0.039 0.000 0.752 71 L CB -0.923 40.804 42.059 -0.553 0.000 0.899 71 L HN 0.308 nan 8.230 nan 0.000 0.433 72 D N -0.654 120.025 120.400 0.464 0.000 2.183 72 D HA -0.112 4.528 4.640 0.001 0.000 0.203 72 D C 2.133 178.603 176.300 0.283 0.000 0.969 72 D CA 1.330 55.636 54.000 0.510 0.000 0.842 72 D CB 0.110 41.221 40.800 0.519 0.000 0.957 72 D HN 0.276 nan 8.370 nan 0.000 0.484 73 T N 1.328 116.020 114.554 0.231 0.000 2.708 73 T HA -0.093 4.257 4.350 0.001 0.000 0.266 73 T C 2.249 177.045 174.700 0.160 0.000 1.037 73 T CA 0.558 62.762 62.100 0.174 0.000 1.146 73 T CB -0.121 68.846 68.868 0.165 0.000 0.865 73 T HN 0.149 nan 8.240 nan 0.000 0.435 74 I N 0.830 121.504 120.570 0.174 0.000 2.163 74 I HA -0.234 3.936 4.170 0.001 0.000 0.243 74 I C 2.831 179.080 176.117 0.221 0.000 1.085 74 I CA 1.412 62.828 61.300 0.193 0.000 1.347 74 I CB -0.319 37.796 38.000 0.192 0.000 1.044 74 I HN 0.209 nan 8.210 nan 0.000 0.408 75 Q N 0.896 120.847 119.800 0.252 0.000 2.119 75 Q HA -0.105 4.235 4.340 0.001 0.000 0.201 75 Q C 2.022 178.082 176.000 0.101 0.000 0.972 75 Q CA 1.953 57.887 55.803 0.219 0.000 0.847 75 Q CB -0.445 28.489 28.738 0.326 0.000 0.903 75 Q HN 0.485 nan 8.270 nan 0.000 0.433 76 G N -1.146 107.715 108.800 0.101 0.000 2.396 76 G HA2 -0.182 3.778 3.960 0.001 0.000 0.214 76 G HA3 -0.182 3.778 3.960 0.001 0.000 0.214 76 G C 1.448 176.377 174.900 0.048 0.000 1.166 76 G CA 1.159 46.288 45.100 0.049 0.000 0.793 76 G HN 0.534 nan 8.290 nan 0.000 0.533 77 T N -2.315 112.280 114.554 0.069 0.000 3.054 77 T HA 0.205 4.555 4.350 0.001 0.000 0.259 77 T C 1.834 176.566 174.700 0.053 0.000 1.092 77 T CA 1.183 63.321 62.100 0.063 0.000 1.121 77 T CB 0.446 69.358 68.868 0.074 0.000 0.912 77 T HN 0.037 nan 8.240 nan 0.000 0.489 78 V N 0.304 120.251 119.914 0.055 0.000 3.161 78 V HA 0.399 4.519 4.120 0.001 0.000 0.221 78 V C 2.834 178.868 176.094 -0.099 0.000 1.296 78 V CA 0.557 62.885 62.300 0.046 0.000 1.306 78 V CB -0.762 31.151 31.823 0.150 0.000 1.171 78 V HN 0.470 nan 8.190 nan 0.000 0.513 79 G N 0.673 109.337 108.800 -0.228 0.000 2.552 79 G HA2 -0.213 3.748 3.960 0.001 0.000 0.216 79 G HA3 -0.213 3.748 3.960 0.001 0.000 0.216 79 G C 1.771 176.407 174.900 -0.440 0.000 1.240 79 G CA 1.567 46.182 45.100 -0.808 0.000 0.796 79 G HN 0.595 nan 8.290 nan 0.000 0.568 80 A N 0.308 123.007 122.820 -0.201 0.000 1.892 80 A HA -0.067 4.254 4.320 0.001 0.000 0.218 80 A C 2.757 180.295 177.584 -0.076 0.000 1.188 80 A CA 3.332 55.304 52.037 -0.108 0.000 0.631 80 A CB -1.067 17.896 19.000 -0.060 0.000 0.822 80 A HN 1.087 nan 8.150 nan 0.000 0.447 81 V N -1.088 118.789 119.914 -0.061 0.000 2.407 81 V HA -0.193 3.927 4.120 0.001 0.000 0.248 81 V C 2.412 178.483 176.094 -0.039 0.000 1.055 81 V CA 2.555 64.839 62.300 -0.027 0.000 1.049 81 V CB -1.528 30.294 31.823 -0.003 0.000 0.662 81 V HN 0.782 nan 8.190 nan 0.000 0.455 82 S N 0.587 116.237 115.700 -0.083 0.000 2.474 82 S HA 0.038 4.508 4.470 0.001 0.000 0.235 82 S C 1.793 176.361 174.600 -0.052 0.000 0.997 82 S CA 1.524 59.686 58.200 -0.063 0.000 0.949 82 S CB -0.777 62.373 63.200 -0.084 0.000 0.766 82 S HN 0.650 nan 8.310 nan 0.000 0.517 83 L N 0.268 121.451 121.223 -0.067 0.000 2.418 83 L HA 0.237 4.577 4.340 0.001 0.000 0.218 83 L C 2.279 179.146 176.870 -0.005 0.000 1.125 83 L CA 0.309 55.131 54.840 -0.029 0.000 0.835 83 L CB -0.501 41.541 42.059 -0.028 0.000 0.953 83 L HN 0.283 nan 8.230 nan 0.000 0.454 84 I N 0.941 121.511 120.570 -0.001 0.000 2.163 84 I HA -0.213 3.957 4.170 0.001 0.000 0.243 84 I C -0.322 175.797 176.117 0.003 0.000 1.085 84 I CA 1.568 62.875 61.300 0.013 0.000 1.347 84 I CB -1.168 36.843 38.000 0.017 0.000 1.044 84 I HN 0.228 nan 8.210 nan 0.000 0.408 85 P HA -0.093 nan 4.420 nan 0.000 0.230 85 P C 0.371 177.666 177.300 -0.010 0.000 1.158 85 P CA 1.183 64.279 63.100 -0.006 0.000 0.769 85 P CB -0.027 31.671 31.700 -0.003 0.000 0.807 86 D N -1.046 119.350 120.400 -0.007 0.000 2.368 86 D HA 0.171 4.811 4.640 0.001 0.000 0.218 86 D C 0.745 177.035 176.300 -0.016 0.000 1.112 86 D CA -0.040 53.953 54.000 -0.012 0.000 0.834 86 D CB -0.170 40.626 40.800 -0.006 0.000 0.953 86 D HN 0.061 nan 8.370 nan 0.000 0.505 87 A N 0.402 123.215 122.820 -0.011 0.000 2.445 87 A HA 0.186 4.507 4.320 0.001 0.000 0.242 87 A C 1.307 178.878 177.584 -0.021 0.000 1.075 87 A CA -0.172 51.860 52.037 -0.008 0.000 0.777 87 A CB 0.422 19.426 19.000 0.007 0.000 1.013 87 A HN 0.205 nan 8.150 nan 0.000 0.493 88 L N 0.785 121.996 121.223 -0.020 0.000 2.341 88 L HA 0.076 4.416 4.340 0.001 0.000 0.214 88 L C 1.233 178.096 176.870 -0.013 0.000 1.115 88 L CA 1.325 56.150 54.840 -0.025 0.000 0.820 88 L CB -0.260 41.779 42.059 -0.034 0.000 0.944 88 L HN 0.949 nan 8.230 nan 0.000 0.452 89 T N -6.191 108.365 114.554 0.003 0.000 2.896 89 T HA 0.365 4.715 4.350 0.001 0.000 0.297 89 T C -2.357 172.289 174.700 -0.089 0.000 1.108 89 T CA -1.816 60.281 62.100 -0.005 0.000 1.004 89 T CB 1.943 70.871 68.868 0.101 0.000 1.159 89 T HN -0.341 nan 8.240 nan 0.000 0.499 90 P HA -0.058 nan 4.420 nan 0.000 0.216 90 P C 0.891 177.922 177.300 -0.448 0.000 1.150 90 P CA 1.347 64.206 63.100 -0.401 0.000 0.837 90 P CB -0.137 31.188 31.700 -0.624 0.000 0.786 91 H N -1.112 117.760 119.070 -0.330 0.000 2.462 91 H HA -0.038 4.519 4.556 0.001 0.000 0.292 91 H C 2.040 177.336 175.328 -0.052 0.000 1.049 91 H CA 1.052 56.804 56.048 -0.493 0.000 1.334 91 H CB -0.505 28.781 29.762 -0.795 0.000 1.404 91 H HN 0.268 nan 8.280 nan 0.000 0.544 92 E N 1.496 121.788 120.200 0.153 0.000 2.077 92 E HA -0.209 4.141 4.350 0.001 0.000 0.193 92 E C 1.545 178.273 176.600 0.213 0.000 0.989 92 E CA 1.084 57.649 56.400 0.276 0.000 0.800 92 E CB 0.112 29.939 29.700 0.211 0.000 0.746 92 E HN 0.611 nan 8.360 nan 0.000 0.452 93 E N 0.227 120.486 120.200 0.099 0.000 2.085 93 E HA -0.213 4.137 4.350 0.001 0.000 0.194 93 E C 2.060 178.749 176.600 0.148 0.000 0.994 93 E CA 1.024 57.474 56.400 0.084 0.000 0.801 93 E CB -0.162 29.544 29.700 0.010 0.000 0.743 93 E HN 0.374 nan 8.360 nan 0.000 0.453 94 A N 0.921 123.848 122.820 0.177 0.000 1.898 94 A HA -0.130 4.190 4.320 0.001 0.000 0.216 94 A C 2.502 180.413 177.584 0.545 0.000 1.181 94 A CA 1.058 53.297 52.037 0.336 0.000 0.620 94 A CB -0.595 18.612 19.000 0.345 0.000 0.819 94 A HN 0.115 nan 8.150 nan 0.000 0.442 95 V N 0.084 120.314 119.914 0.527 0.000 2.343 95 V HA -0.258 3.863 4.120 0.001 0.000 0.247 95 V C 2.532 178.779 176.094 0.256 0.000 1.051 95 V CA 1.964 64.534 62.300 0.450 0.000 1.036 95 V CB -0.714 31.287 31.823 0.298 0.000 0.654 95 V HN 0.573 nan 8.190 nan 0.000 0.451 96 L N 0.444 121.809 121.223 0.238 0.000 2.141 96 L HA -0.153 4.187 4.340 0.001 0.000 0.209 96 L C 2.796 179.731 176.870 0.109 0.000 1.094 96 L CA 1.918 56.843 54.840 0.142 0.000 0.763 96 L CB -0.976 41.155 42.059 0.121 0.000 0.908 96 L HN 0.606 nan 8.230 nan 0.000 0.437 97 T N -3.268 111.381 114.554 0.157 0.000 2.788 97 T HA -0.228 4.122 4.350 0.001 0.000 0.268 97 T C 1.765 176.548 174.700 0.138 0.000 1.044 97 T CA 1.450 63.633 62.100 0.139 0.000 1.139 97 T CB -0.550 68.412 68.868 0.156 0.000 0.867 97 T HN 0.353 nan 8.240 nan 0.000 0.454 98 N N 1.329 120.113 118.700 0.140 0.000 2.166 98 N HA -0.086 4.655 4.740 0.001 0.000 0.186 98 N C 1.994 177.533 175.510 0.048 0.000 1.019 98 N CA 1.460 54.552 53.050 0.071 0.000 0.856 98 N CB -0.277 38.141 38.487 -0.115 0.000 0.993 98 N HN 0.527 nan 8.380 nan 0.000 0.426 99 I N 1.173 121.727 120.570 -0.026 0.000 2.202 99 I HA -0.201 3.969 4.170 0.001 0.000 0.242 99 I C 2.613 178.659 176.117 -0.117 0.000 1.091 99 I CA 0.943 62.126 61.300 -0.195 0.000 1.368 99 I CB -0.398 37.384 38.000 -0.363 0.000 1.058 99 I HN 0.126 nan 8.210 nan 0.000 0.410 100 A N 1.089 123.892 122.820 -0.029 0.000 1.865 100 A HA -0.299 4.022 4.320 0.001 0.000 0.217 100 A C 2.255 179.853 177.584 0.023 0.000 1.191 100 A CA 1.896 53.935 52.037 0.004 0.000 0.623 100 A CB -1.113 17.912 19.000 0.042 0.000 0.826 100 A HN 0.481 nan 8.150 nan 0.000 0.444 101 F N 0.127 120.039 119.950 -0.064 0.000 2.095 101 F HA -0.182 4.345 4.527 0.001 0.000 0.298 101 F C 2.110 177.824 175.800 -0.145 0.000 1.104 101 F CA 2.016 59.972 58.000 -0.074 0.000 1.232 101 F CB -0.293 38.678 39.000 -0.048 0.000 0.987 101 F HN 0.110 nan 8.300 nan 0.000 0.475 102 M N 0.316 119.634 119.600 -0.470 0.000 2.319 102 M HA -0.097 4.383 4.480 0.001 0.000 0.265 102 M C 1.940 177.714 176.300 -0.876 0.000 1.068 102 M CA 1.040 55.884 55.300 -0.761 0.000 1.118 102 M CB -1.169 31.182 32.600 -0.415 0.000 1.395 102 M HN 0.165 nan 8.290 nan 0.000 0.435 103 E N 0.061 119.963 120.200 -0.496 0.000 2.110 103 E HA -0.090 4.261 4.350 0.001 0.000 0.193 103 E C 2.154 178.630 176.600 -0.208 0.000 0.988 103 E CA 1.145 57.351 56.400 -0.323 0.000 0.804 103 E CB -0.375 29.293 29.700 -0.054 0.000 0.745 103 E HN 0.396 nan 8.360 nan 0.000 0.458 104 S N 0.591 116.159 115.700 -0.219 0.000 2.383 104 S HA -0.081 4.389 4.470 0.001 0.000 0.227 104 S C 2.281 176.741 174.600 -0.234 0.000 1.026 104 S CA 0.816 58.936 58.200 -0.133 0.000 0.981 104 S CB -0.156 63.011 63.200 -0.056 0.000 0.818 104 S HN 0.046 nan 8.310 nan 0.000 0.472 105 V N 2.057 121.667 119.914 -0.507 0.000 2.287 105 V HA -0.255 3.865 4.120 0.001 0.000 0.248 105 V C 2.046 177.911 176.094 -0.383 0.000 1.053 105 V CA 1.851 63.786 62.300 -0.608 0.000 1.027 105 V CB -0.950 30.242 31.823 -1.052 0.000 0.646 105 V HN 0.621 nan 8.190 nan 0.000 0.447 106 H N 0.058 118.900 119.070 -0.380 0.000 2.289 106 H HA -0.192 4.365 4.556 0.001 0.000 0.296 106 H C 2.379 177.658 175.328 -0.083 0.000 1.091 106 H CA 1.203 57.149 56.048 -0.170 0.000 1.274 106 H CB -0.167 29.580 29.762 -0.026 0.000 1.364 106 H HN 0.487 nan 8.280 nan 0.000 0.490 107 A N 1.363 124.290 122.820 0.180 0.000 1.908 107 A HA -0.230 4.091 4.320 0.001 0.000 0.218 107 A C 2.216 179.880 177.584 0.132 0.000 1.181 107 A CA 1.845 54.033 52.037 0.253 0.000 0.627 107 A CB -0.502 18.618 19.000 0.201 0.000 0.818 107 A HN 0.340 nan 8.150 nan 0.000 0.445 108 K N 0.331 120.732 120.400 0.002 0.000 2.209 108 K HA -0.140 4.180 4.320 0.001 0.000 0.204 108 K C 2.191 178.736 176.600 -0.092 0.000 1.048 108 K CA 1.583 57.850 56.287 -0.033 0.000 0.940 108 K CB -0.171 32.285 32.500 -0.075 0.000 0.729 108 K HN 0.637 nan 8.250 nan 0.000 0.451 109 S N -0.539 115.048 115.700 -0.187 0.000 2.402 109 S HA -0.152 4.318 4.470 0.001 0.000 0.229 109 S C 1.757 176.123 174.600 -0.390 0.000 1.021 109 S CA 0.650 58.695 58.200 -0.258 0.000 0.974 109 S CB -0.531 62.546 63.200 -0.204 0.000 0.800 109 S HN 0.346 nan 8.310 nan 0.000 0.484 110 Y N 2.255 122.416 120.300 -0.232 0.000 2.242 110 Y HA 0.073 4.623 4.550 0.001 0.000 0.291 110 Y C 3.112 178.659 175.900 -0.589 0.000 1.137 110 Y CA 0.849 58.656 58.100 -0.488 0.000 1.181 110 Y CB -0.925 37.245 38.460 -0.484 0.000 0.989 110 Y HN 0.261 nan 8.280 nan 0.000 0.527 111 S N -0.493 115.122 115.700 -0.142 0.000 2.399 111 S HA -0.235 4.235 4.470 0.001 0.000 0.231 111 S C 2.012 176.619 174.600 0.012 0.000 1.022 111 S CA 1.337 59.532 58.200 -0.009 0.000 0.983 111 S CB -0.250 63.004 63.200 0.089 0.000 0.803 111 S HN 0.418 nan 8.310 nan 0.000 0.480 112 Q N 1.346 121.116 119.800 -0.049 0.000 2.079 112 Q HA 0.045 4.385 4.340 0.001 0.000 0.200 112 Q C 1.787 177.774 176.000 -0.023 0.000 0.974 112 Q CA 1.444 57.228 55.803 -0.030 0.000 0.840 112 Q CB -0.411 28.295 28.738 -0.053 0.000 0.898 112 Q HN 0.574 nan 8.270 nan 0.000 0.430 113 I N -0.372 120.158 120.570 -0.068 0.000 2.142 113 I HA -0.240 3.931 4.170 0.001 0.000 0.240 113 I C 1.645 177.840 176.117 0.131 0.000 1.078 113 I CA 0.852 62.142 61.300 -0.016 0.000 1.343 113 I CB -0.385 37.590 38.000 -0.042 0.000 1.046 113 I HN 0.173 nan 8.210 nan 0.000 0.405 114 F N 0.729 120.686 119.950 0.012 0.000 2.126 114 F HA -0.241 4.287 4.527 0.001 0.000 0.299 114 F C 2.998 178.788 175.800 -0.017 0.000 1.096 114 F CA 1.499 59.503 58.000 0.007 0.000 1.255 114 F CB -1.541 37.542 39.000 0.139 0.000 0.997 114 F HN 0.108 nan 8.300 nan 0.000 0.479 115 S N -0.488 115.337 115.700 0.208 0.000 2.348 115 S HA -0.180 4.290 4.470 0.001 0.000 0.221 115 S C 2.134 176.764 174.600 0.050 0.000 1.033 115 S CA 2.178 60.446 58.200 0.113 0.000 1.010 115 S CB -0.558 62.691 63.200 0.081 0.000 0.891 115 S HN 0.383 nan 8.310 nan 0.000 0.442 116 T N 2.112 116.677 114.554 0.019 0.000 2.777 116 T HA 0.096 4.447 4.350 0.001 0.000 0.266 116 T C 1.686 176.352 174.700 -0.057 0.000 1.040 116 T CA 1.496 63.586 62.100 -0.017 0.000 1.141 116 T CB -0.206 68.644 68.868 -0.030 0.000 0.868 116 T HN 0.336 nan 8.240 nan 0.000 0.444 117 L N -0.429 120.709 121.223 -0.141 0.000 2.388 117 L HA 0.236 4.576 4.340 0.001 0.000 0.209 117 L C 0.544 177.266 176.870 -0.246 0.000 1.061 117 L CA 0.080 54.714 54.840 -0.345 0.000 0.834 117 L CB 0.250 41.774 42.059 -0.891 0.000 1.029 117 L HN 0.240 nan 8.230 nan 0.000 0.473 118 C N -0.308 118.904 119.300 -0.147 0.000 2.391 118 C HA 0.459 4.920 4.460 0.001 0.000 0.339 118 C C 0.994 176.009 174.990 0.043 0.000 1.205 118 C CA -1.264 57.745 59.018 -0.014 0.000 1.937 118 C CB 1.303 28.967 27.740 -0.126 0.000 2.341 118 C HN 0.362 nan 8.230 nan 0.000 0.516 119 S N 1.248 117.000 115.700 0.088 0.000 2.558 119 S HA 0.019 4.489 4.470 0.001 0.000 0.287 119 S C 1.441 176.064 174.600 0.039 0.000 1.321 119 S CA 0.636 58.873 58.200 0.062 0.000 1.048 119 S CB 0.555 63.793 63.200 0.062 0.000 0.844 119 S HN 0.976 nan 8.310 nan 0.000 0.512 120 T N 2.476 117.055 114.554 0.041 0.000 2.915 120 T HA 0.021 4.371 4.350 0.001 0.000 0.269 120 T C 1.912 176.638 174.700 0.043 0.000 1.071 120 T CA 0.948 63.075 62.100 0.044 0.000 1.132 120 T CB -0.663 68.229 68.868 0.040 0.000 0.878 120 T HN 0.790 nan 8.240 nan 0.000 0.479 121 A N 1.939 124.780 122.820 0.035 0.000 1.897 121 A HA 0.017 4.338 4.320 0.001 0.000 0.215 121 A C 2.304 179.907 177.584 0.031 0.000 1.181 121 A CA 1.207 53.264 52.037 0.035 0.000 0.620 121 A CB -0.558 18.458 19.000 0.026 0.000 0.821 121 A HN 0.599 nan 8.150 nan 0.000 0.443 122 E N -0.014 120.195 120.200 0.015 0.000 2.058 122 E HA -0.205 4.145 4.350 0.001 0.000 0.194 122 E C 1.851 178.426 176.600 -0.042 0.000 0.997 122 E CA 1.417 57.809 56.400 -0.014 0.000 0.801 122 E CB -0.396 29.299 29.700 -0.008 0.000 0.746 122 E HN 0.688 nan 8.360 nan 0.000 0.450 123 I N 1.728 122.271 120.570 -0.045 0.000 2.118 123 I HA -0.321 3.849 4.170 0.001 0.000 0.241 123 I C 2.043 178.299 176.117 0.232 0.000 1.070 123 I CA 1.286 62.597 61.300 0.018 0.000 1.327 123 I CB -0.350 37.715 38.000 0.107 0.000 1.034 123 I HN 0.069 nan 8.210 nan 0.000 0.405 124 D N 0.814 121.318 120.400 0.174 0.000 2.123 124 D HA -0.187 4.453 4.640 0.001 0.000 0.196 124 D C 1.761 178.182 176.300 0.201 0.000 0.992 124 D CA 1.409 55.526 54.000 0.195 0.000 0.833 124 D CB -0.453 40.414 40.800 0.110 0.000 0.954 124 D HN 0.363 nan 8.370 nan 0.000 0.455 125 D N 0.750 121.227 120.400 0.129 0.000 2.123 125 D HA -0.125 4.516 4.640 0.001 0.000 0.196 125 D C 2.055 178.452 176.300 0.160 0.000 0.992 125 D CA 1.277 55.347 54.000 0.116 0.000 0.833 125 D CB -0.345 40.486 40.800 0.051 0.000 0.954 125 D HN 0.154 nan 8.370 nan 0.000 0.455 126 A N 0.201 123.088 122.820 0.112 0.000 1.902 126 A HA -0.149 4.171 4.320 0.001 0.000 0.217 126 A C 2.115 179.829 177.584 0.218 0.000 1.181 126 A CA 1.000 53.093 52.037 0.094 0.000 0.623 126 A CB -1.019 17.929 19.000 -0.087 0.000 0.818 126 A HN 0.157 nan 8.150 nan 0.000 0.443 127 F N -0.410 119.681 119.950 0.235 0.000 2.186 127 F HA -0.084 4.443 4.527 0.001 0.000 0.299 127 F C 2.500 178.409 175.800 0.182 0.000 1.090 127 F CA 1.669 59.806 58.000 0.227 0.000 1.307 127 F CB -0.121 38.990 39.000 0.185 0.000 1.019 127 F HN 0.174 nan 8.300 nan 0.000 0.489 128 R N -0.397 120.293 120.500 0.317 0.000 2.075 128 R HA -0.232 4.108 4.340 0.001 0.000 0.232 128 R C 2.267 178.678 176.300 0.185 0.000 1.126 128 R CA 1.835 58.060 56.100 0.209 0.000 0.963 128 R CB -0.888 29.512 30.300 0.167 0.000 0.858 128 R HN 0.461 nan 8.270 nan 0.000 0.435 129 W N 1.844 123.174 121.300 0.050 0.000 2.321 129 W HA -0.261 4.400 4.660 0.001 0.000 0.306 129 W C 2.275 178.814 176.519 0.033 0.000 1.217 129 W CA 2.369 59.728 57.345 0.023 0.000 1.257 129 W CB -0.463 28.992 29.460 -0.008 0.000 1.145 129 W HN 0.202 nan 8.180 nan 0.000 0.509 130 S N -0.147 115.533 115.700 -0.035 0.000 2.419 130 S HA -0.206 4.264 4.470 0.001 0.000 0.233 130 S C 1.586 176.028 174.600 -0.264 0.000 1.016 130 S CA 1.468 59.466 58.200 -0.337 0.000 0.974 130 S CB -0.628 62.584 63.200 0.020 0.000 0.786 130 S HN 0.462 nan 8.310 nan 0.000 0.492 131 E N 1.028 121.168 120.200 -0.100 0.000 2.216 131 E HA 0.010 4.361 4.350 0.001 0.000 0.192 131 E C 1.704 178.232 176.600 -0.120 0.000 0.988 131 E CA 0.825 57.187 56.400 -0.064 0.000 0.834 131 E CB -0.082 29.629 29.700 0.019 0.000 0.772 131 E HN 0.766 nan 8.360 nan 0.000 0.479 132 E N 0.496 120.586 120.200 -0.183 0.000 2.364 132 E HA 0.027 4.378 4.350 0.001 0.000 0.196 132 E C 0.762 177.222 176.600 -0.234 0.000 0.990 132 E CA -0.268 56.039 56.400 -0.155 0.000 0.886 132 E CB 0.328 29.976 29.700 -0.086 0.000 0.866 132 E HN 0.032 nan 8.360 nan 0.000 0.493 133 N N 1.764 120.192 118.700 -0.454 0.000 2.452 133 N HA -0.047 4.694 4.740 0.001 0.000 0.266 133 N C 0.787 176.156 175.510 -0.235 0.000 1.209 133 N CA 0.140 52.928 53.050 -0.438 0.000 0.929 133 N CB 0.748 38.726 38.487 -0.848 0.000 1.063 133 N HN 0.088 nan 8.380 nan 0.000 0.472 134 R N 3.946 124.374 120.500 -0.119 0.000 2.115 134 R HA -0.096 4.244 4.340 0.001 0.000 0.230 134 R C 0.906 177.170 176.300 -0.060 0.000 1.111 134 R CA 1.623 57.680 56.100 -0.072 0.000 0.976 134 R CB 0.107 30.386 30.300 -0.034 0.000 0.870 134 R HN 0.658 nan 8.270 nan 0.000 0.445 135 N N 0.159 118.845 118.700 -0.022 0.000 2.250 135 N HA -0.125 4.616 4.740 0.001 0.000 0.181 135 N C 1.520 176.954 175.510 -0.125 0.000 1.017 135 N CA 0.622 53.663 53.050 -0.015 0.000 0.866 135 N CB -0.063 38.490 38.487 0.111 0.000 0.985 135 N HN 0.056 nan 8.380 nan 0.000 0.429 136 L N 1.241 122.372 121.223 -0.153 0.000 2.017 136 L HA -0.124 4.216 4.340 0.001 0.000 0.208 136 L C 1.982 178.734 176.870 -0.195 0.000 1.073 136 L CA 1.733 56.420 54.840 -0.256 0.000 0.745 136 L CB -0.588 41.308 42.059 -0.271 0.000 0.894 136 L HN 0.162 nan 8.230 nan 0.000 0.432 137 Q N -0.605 119.097 119.800 -0.164 0.000 2.124 137 Q HA -0.242 4.099 4.340 0.001 0.000 0.202 137 Q C 2.436 178.380 176.000 -0.094 0.000 0.977 137 Q CA 1.555 57.289 55.803 -0.115 0.000 0.850 137 Q CB -0.396 28.283 28.738 -0.099 0.000 0.901 137 Q HN 0.398 nan 8.270 nan 0.000 0.429 138 R N 1.800 122.245 120.500 -0.092 0.000 2.073 138 R HA -0.108 4.233 4.340 0.001 0.000 0.229 138 R C 2.151 178.401 176.300 -0.083 0.000 1.120 138 R CA 1.875 57.933 56.100 -0.070 0.000 0.967 138 R CB -0.213 30.057 30.300 -0.051 0.000 0.862 138 R HN 0.323 nan 8.270 nan 0.000 0.436 139 K N -0.561 119.767 120.400 -0.120 0.000 2.097 139 K HA 0.006 4.326 4.320 0.001 0.000 0.206 139 K C 1.957 178.484 176.600 -0.121 0.000 1.049 139 K CA 1.487 57.697 56.287 -0.128 0.000 0.933 139 K CB -0.398 31.986 32.500 -0.193 0.000 0.717 139 K HN 0.135 nan 8.250 nan 0.000 0.442 140 A N 1.917 124.666 122.820 -0.118 0.000 1.858 140 A HA -0.222 4.099 4.320 0.001 0.000 0.216 140 A C 2.202 179.739 177.584 -0.079 0.000 1.190 140 A CA 1.712 53.695 52.037 -0.090 0.000 0.617 140 A CB -0.700 18.259 19.000 -0.068 0.000 0.827 140 A HN 0.590 nan 8.150 nan 0.000 0.443 141 E N -0.313 119.848 120.200 -0.066 0.000 2.085 141 E HA -0.210 4.140 4.350 0.001 0.000 0.194 141 E C 1.890 178.452 176.600 -0.063 0.000 0.994 141 E CA 1.472 57.842 56.400 -0.051 0.000 0.801 141 E CB -0.238 29.438 29.700 -0.039 0.000 0.743 141 E HN 0.669 nan 8.360 nan 0.000 0.453 142 I N 0.598 121.125 120.570 -0.072 0.000 2.179 142 I HA -0.264 3.906 4.170 0.001 0.000 0.242 142 I C 2.625 178.667 176.117 -0.125 0.000 1.088 142 I CA 1.327 62.584 61.300 -0.072 0.000 1.357 142 I CB -0.326 37.637 38.000 -0.061 0.000 1.051 142 I HN 0.180 nan 8.210 nan 0.000 0.409 143 V N -0.909 118.883 119.914 -0.203 0.000 2.379 143 V HA -0.177 3.943 4.120 0.001 0.000 0.245 143 V C 2.248 177.989 176.094 -0.589 0.000 1.044 143 V CA 1.280 63.319 62.300 -0.435 0.000 1.036 143 V CB -0.873 30.654 31.823 -0.494 0.000 0.664 143 V HN 0.345 nan 8.190 nan 0.000 0.453 144 L N 0.297 121.343 121.223 -0.295 0.000 2.081 144 L HA -0.237 4.103 4.340 0.001 0.000 0.212 144 L C 2.996 179.843 176.870 -0.038 0.000 1.080 144 L CA 2.486 57.265 54.840 -0.101 0.000 0.754 144 L CB -0.576 41.480 42.059 -0.005 0.000 0.893 144 L HN 0.544 nan 8.230 nan 0.000 0.433 145 Q N -0.958 118.809 119.800 -0.055 0.000 2.137 145 Q HA -0.188 4.152 4.340 0.001 0.000 0.198 145 Q C 2.338 178.350 176.000 0.018 0.000 0.960 145 Q CA 1.616 57.418 55.803 -0.002 0.000 0.847 145 Q CB 0.070 28.809 28.738 0.001 0.000 0.915 145 Q HN 0.335 nan 8.270 nan 0.000 0.448 146 S N -0.625 115.067 115.700 -0.013 0.000 2.356 146 S HA -0.148 4.322 4.470 0.001 0.000 0.223 146 S C 1.713 176.404 174.600 0.152 0.000 1.032 146 S CA 1.098 59.329 58.200 0.052 0.000 1.005 146 S CB -0.384 62.844 63.200 0.047 0.000 0.867 146 S HN 0.547 nan 8.310 nan 0.000 0.449 147 Y N 1.456 121.790 120.300 0.057 0.000 2.207 147 Y HA 0.019 4.569 4.550 0.001 0.000 0.287 147 Y C 2.465 178.387 175.900 0.037 0.000 1.156 147 Y CA 0.930 59.059 58.100 0.049 0.000 1.182 147 Y CB -0.670 37.822 38.460 0.054 0.000 0.979 147 Y HN 0.279 nan 8.280 nan 0.000 0.521 148 R N -0.147 120.468 120.500 0.192 0.000 2.310 148 R HA 0.171 4.511 4.340 0.001 0.000 0.202 148 R C 1.392 177.736 176.300 0.073 0.000 0.933 148 R CA 0.297 56.464 56.100 0.111 0.000 1.054 148 R CB -0.162 30.191 30.300 0.088 0.000 0.985 148 R HN 0.210 nan 8.270 nan 0.000 0.489 149 G N 1.000 109.842 108.800 0.071 0.000 2.494 149 G HA2 -0.003 3.957 3.960 0.001 0.000 0.270 149 G HA3 -0.003 3.957 3.960 0.001 0.000 0.270 149 G C -0.158 174.760 174.900 0.031 0.000 1.423 149 G CA -0.243 44.882 45.100 0.041 0.000 1.055 149 G HN 0.283 nan 8.290 nan 0.000 0.536 150 D N -1.868 118.539 120.400 0.012 0.000 2.696 150 D HA 0.146 4.786 4.640 0.001 0.000 0.269 150 D C -0.244 176.050 176.300 -0.010 0.000 1.319 150 D CA -0.264 53.739 54.000 0.004 0.000 0.826 150 D CB 0.177 40.978 40.800 0.002 0.000 1.086 150 D HN 0.388 nan 8.370 nan 0.000 0.481 151 E N 0.959 121.149 120.200 -0.017 0.000 2.331 151 E HA 0.210 4.561 4.350 0.001 0.000 0.243 151 E C -2.083 174.502 176.600 -0.024 0.000 0.925 151 E CA -1.897 54.477 56.400 -0.042 0.000 0.760 151 E CB 2.084 31.726 29.700 -0.097 0.000 1.254 151 E HN -0.055 nan 8.360 nan 0.000 0.419 152 P HA -0.170 nan 4.420 nan 0.000 0.215 152 P C 1.193 178.522 177.300 0.048 0.000 1.157 152 P CA 1.028 64.138 63.100 0.016 0.000 0.868 152 P CB 0.326 32.026 31.700 -0.000 0.000 0.788 153 L N -0.849 120.404 121.223 0.050 0.000 2.141 153 L HA -0.130 4.211 4.340 0.001 0.000 0.209 153 L C 2.350 179.325 176.870 0.174 0.000 1.094 153 L CA 1.490 56.431 54.840 0.169 0.000 0.763 153 L CB -0.702 41.441 42.059 0.140 0.000 0.908 153 L HN -0.063 nan 8.230 nan 0.000 0.437 154 K N -0.151 120.240 120.400 -0.015 0.000 2.097 154 K HA -0.194 4.126 4.320 0.001 0.000 0.205 154 K C 2.226 178.860 176.600 0.056 0.000 1.050 154 K CA 1.042 57.228 56.287 -0.167 0.000 0.938 154 K CB -0.173 31.961 32.500 -0.610 0.000 0.718 154 K HN 0.205 nan 8.250 nan 0.000 0.442 155 R N 1.852 122.406 120.500 0.090 0.000 2.096 155 R HA -0.139 4.202 4.340 0.001 0.000 0.235 155 R C 1.637 178.065 176.300 0.214 0.000 1.127 155 R CA 1.565 57.785 56.100 0.200 0.000 0.968 155 R CB 0.066 30.470 30.300 0.173 0.000 0.861 155 R HN 0.066 nan 8.270 nan 0.000 0.440 156 K N -0.011 120.477 120.400 0.147 0.000 2.155 156 K HA -0.032 4.288 4.320 0.001 0.000 0.203 156 K C 2.018 178.619 176.600 0.001 0.000 1.052 156 K CA 1.112 57.464 56.287 0.108 0.000 0.948 156 K CB 0.127 32.725 32.500 0.163 0.000 0.728 156 K HN 0.042 nan 8.250 nan 0.000 0.448 157 V N 1.540 121.420 119.914 -0.057 0.000 2.295 157 V HA -0.262 3.858 4.120 0.001 0.000 0.246 157 V C 2.385 178.504 176.094 0.041 0.000 1.049 157 V CA 2.138 64.364 62.300 -0.124 0.000 1.024 157 V CB -0.657 31.169 31.823 0.005 0.000 0.648 157 V HN 0.336 nan 8.190 nan 0.000 0.447 158 A N -0.824 122.087 122.820 0.150 0.000 1.902 158 A HA -0.223 4.097 4.320 0.001 0.000 0.217 158 A C 2.554 180.264 177.584 0.210 0.000 1.181 158 A CA 2.163 54.281 52.037 0.134 0.000 0.623 158 A CB -0.767 18.281 19.000 0.081 0.000 0.818 158 A HN 0.473 nan 8.150 nan 0.000 0.443 159 S N -0.876 115.026 115.700 0.337 0.000 2.368 159 S HA -0.141 4.329 4.470 0.001 0.000 0.225 159 S C 2.030 176.783 174.600 0.256 0.000 1.030 159 S CA 2.208 60.629 58.200 0.369 0.000 0.999 159 S CB -0.543 62.812 63.200 0.259 0.000 0.844 159 S HN 0.619 nan 8.310 nan 0.000 0.459 160 T N 2.224 116.875 114.554 0.163 0.000 2.867 160 T HA 0.051 4.401 4.350 0.001 0.000 0.268 160 T C 1.562 176.364 174.700 0.169 0.000 1.057 160 T CA 0.812 62.997 62.100 0.142 0.000 1.136 160 T CB -0.208 68.680 68.868 0.033 0.000 0.874 160 T HN 0.172 nan 8.240 nan 0.000 0.466 161 L N 0.752 122.063 121.223 0.147 0.000 2.109 161 L HA 0.204 4.544 4.340 0.001 0.000 0.207 161 L C 2.160 179.195 176.870 0.274 0.000 1.086 161 L CA 1.095 56.048 54.840 0.188 0.000 0.760 161 L CB -1.091 41.030 42.059 0.103 0.000 0.910 161 L HN 0.248 nan 8.230 nan 0.000 0.437 162 L N -0.916 120.453 121.223 0.244 0.000 1.994 162 L HA -0.207 4.133 4.340 0.001 0.000 0.208 162 L C 2.542 179.652 176.870 0.399 0.000 1.071 162 L CA 1.514 56.508 54.840 0.257 0.000 0.745 162 L CB -0.220 42.002 42.059 0.272 0.000 0.892 162 L HN 0.280 nan 8.230 nan 0.000 0.431 163 E N -0.261 120.197 120.200 0.430 0.000 2.015 163 E HA -0.146 4.204 4.350 0.001 0.000 0.191 163 E C 2.184 179.072 176.600 0.479 0.000 0.991 163 E CA 1.660 58.353 56.400 0.489 0.000 0.802 163 E CB -0.243 29.702 29.700 0.408 0.000 0.759 163 E HN 0.491 nan 8.360 nan 0.000 0.447 164 S N -0.210 115.713 115.700 0.371 0.000 2.528 164 S HA 0.029 4.499 4.470 0.001 0.000 0.219 164 S C 1.208 175.978 174.600 0.284 0.000 0.985 164 S CA 0.228 58.606 58.200 0.297 0.000 0.914 164 S CB 0.105 63.406 63.200 0.168 0.000 0.776 164 S HN 0.216 nan 8.310 nan 0.000 0.526 165 F N 0.977 121.013 119.950 0.143 0.000 2.463 165 F HA 0.402 4.929 4.527 0.001 0.000 0.271 165 F C 1.356 177.199 175.800 0.072 0.000 0.888 165 F CA 0.062 58.112 58.000 0.083 0.000 1.149 165 F CB -0.446 38.598 39.000 0.073 0.000 1.071 165 F HN -0.036 nan 8.300 nan 0.000 0.802 166 L N -0.447 120.684 121.223 -0.154 0.000 1.994 166 L HA -0.184 4.156 4.340 0.001 0.000 0.208 166 L C 2.390 179.091 176.870 -0.282 0.000 1.071 166 L CA 1.841 56.481 54.840 -0.333 0.000 0.745 166 L CB -0.856 41.087 42.059 -0.192 0.000 0.892 166 L HN 0.169 nan 8.230 nan 0.000 0.431 167 F N -1.302 118.561 119.950 -0.145 0.000 2.128 167 F HA -0.232 4.295 4.527 0.001 0.000 0.295 167 F C 2.475 177.835 175.800 -0.732 0.000 1.100 167 F CA 1.277 59.095 58.000 -0.303 0.000 1.260 167 F CB -0.334 38.573 39.000 -0.155 0.000 1.009 167 F HN -0.110 nan 8.300 nan 0.000 0.476 168 Y N -0.032 120.088 120.300 -0.300 0.000 2.256 168 Y HA -0.294 4.256 4.550 0.001 0.000 0.288 168 Y C 2.635 178.387 175.900 -0.246 0.000 1.155 168 Y CA 1.747 59.627 58.100 -0.367 0.000 1.203 168 Y CB -0.490 37.964 38.460 -0.011 0.000 0.980 168 Y HN -0.055 nan 8.280 nan 0.000 0.530 169 S N -0.908 114.738 115.700 -0.089 0.000 2.402 169 S HA -0.139 4.331 4.470 0.001 0.000 0.229 169 S C 2.227 176.975 174.600 0.245 0.000 1.021 169 S CA 0.994 59.228 58.200 0.057 0.000 0.974 169 S CB -0.715 62.369 63.200 -0.192 0.000 0.800 169 S HN 0.653 nan 8.310 nan 0.000 0.484 170 G N 0.359 109.187 108.800 0.047 0.000 2.559 170 G HA2 -0.104 3.857 3.960 0.001 0.000 0.216 170 G HA3 -0.104 3.857 3.960 0.001 0.000 0.216 170 G C 0.707 175.875 174.900 0.446 0.000 1.126 170 G CA 0.230 45.463 45.100 0.221 0.000 0.778 170 G HN 0.461 nan 8.290 nan 0.000 0.543 171 F N -0.649 119.548 119.950 0.411 0.000 2.802 171 F HA 0.179 4.706 4.527 0.001 0.000 0.300 171 F C 1.910 177.856 175.800 0.243 0.000 1.168 171 F CA -1.274 56.920 58.000 0.324 0.000 1.433 171 F CB -0.937 38.200 39.000 0.228 0.000 1.115 171 F HN 0.264 nan 8.300 nan 0.000 0.582 172 Y N 0.575 121.033 120.300 0.264 0.000 2.089 172 Y HA -0.241 4.309 4.550 0.001 0.000 0.282 172 Y C 2.422 178.302 175.900 -0.032 0.000 1.139 172 Y CA 1.647 59.660 58.100 -0.144 0.000 1.123 172 Y CB -0.512 37.778 38.460 -0.284 0.000 0.980 172 Y HN 0.039 nan 8.280 nan 0.000 0.493 173 L N 1.228 122.625 121.223 0.290 0.000 1.989 173 L HA -0.126 4.215 4.340 0.001 0.000 0.211 173 L C -0.786 176.138 176.870 0.090 0.000 1.071 173 L CA 2.091 57.018 54.840 0.146 0.000 0.749 173 L CB -1.728 40.468 42.059 0.228 0.000 0.890 173 L HN 0.130 nan 8.230 nan 0.000 0.431 174 P HA -0.181 nan 4.420 nan 0.000 0.218 174 P C 1.747 179.170 177.300 0.205 0.000 1.148 174 P CA 1.625 64.968 63.100 0.404 0.000 0.822 174 P CB -0.231 31.747 31.700 0.464 0.000 0.784 175 M N -2.273 117.358 119.600 0.051 0.000 2.288 175 M HA -0.068 4.413 4.480 0.001 0.000 0.266 175 M C 2.258 178.468 176.300 -0.150 0.000 1.072 175 M CA 1.017 56.274 55.300 -0.072 0.000 1.132 175 M CB -1.725 30.785 32.600 -0.149 0.000 1.386 175 M HN -0.062 nan 8.290 nan 0.000 0.432 176 Y N -0.181 119.876 120.300 -0.404 0.000 2.114 176 Y HA -0.249 4.301 4.550 0.001 0.000 0.284 176 Y C 2.075 177.853 175.900 -0.203 0.000 1.143 176 Y CA 1.714 59.554 58.100 -0.433 0.000 1.135 176 Y CB -0.684 37.429 38.460 -0.579 0.000 0.980 176 Y HN 0.157 nan 8.280 nan 0.000 0.499 177 W N -0.386 120.922 121.300 0.013 0.000 2.318 177 W HA -0.261 4.400 4.660 0.001 0.000 0.313 177 W C 3.053 179.505 176.519 -0.112 0.000 1.221 177 W CA 1.173 58.480 57.345 -0.062 0.000 1.266 177 W CB -0.908 28.604 29.460 0.085 0.000 1.150 177 W HN 0.054 nan 8.180 nan 0.000 0.496 178 S N 0.353 116.152 115.700 0.165 0.000 2.370 178 S HA -0.222 4.248 4.470 0.001 0.000 0.226 178 S C 2.011 176.597 174.600 -0.024 0.000 1.033 178 S CA 1.957 60.193 58.200 0.059 0.000 1.011 178 S CB -0.719 62.497 63.200 0.028 0.000 0.852 178 S HN 0.285 nan 8.310 nan 0.000 0.457 179 S N 0.529 116.172 115.700 -0.094 0.000 2.515 179 S HA 0.094 4.564 4.470 0.001 0.000 0.231 179 S C 1.292 175.811 174.600 -0.135 0.000 0.987 179 S CA 0.186 58.311 58.200 -0.125 0.000 0.936 179 S CB -0.298 62.797 63.200 -0.175 0.000 0.766 179 S HN 0.557 nan 8.310 nan 0.000 0.528 180 R N 0.731 121.149 120.500 -0.136 0.000 2.586 180 R HA 0.563 4.903 4.340 0.001 0.000 0.336 180 R C 0.685 176.970 176.300 -0.026 0.000 1.060 180 R CA 0.302 56.341 56.100 -0.102 0.000 1.079 180 R CB 0.221 30.433 30.300 -0.147 0.000 1.317 180 R HN 0.400 nan 8.270 nan 0.000 0.568 181 A N 1.163 123.975 122.820 -0.012 0.000 2.905 181 A HA -0.243 4.078 4.320 0.001 0.000 0.260 181 A C -0.251 177.339 177.584 0.010 0.000 1.398 181 A CA 1.208 53.243 52.037 -0.004 0.000 0.840 181 A CB -1.493 17.497 19.000 -0.016 0.000 1.059 181 A HN 0.344 nan 8.150 nan 0.000 0.647 182 K N -0.830 119.597 120.400 0.046 0.000 2.324 182 K HA 0.730 5.051 4.320 0.001 0.000 0.253 182 K C 0.645 177.294 176.600 0.082 0.000 0.932 182 K CA -0.591 55.714 56.287 0.029 0.000 0.799 182 K CB 1.129 33.614 32.500 -0.025 0.000 1.154 182 K HN 0.718 nan 8.250 nan 0.000 0.425 183 L N 1.980 123.233 121.223 0.051 0.000 3.678 183 L HA -0.304 4.037 4.340 0.001 0.000 0.425 183 L C 1.376 178.302 176.870 0.093 0.000 1.240 183 L CA 0.664 55.561 54.840 0.095 0.000 0.876 183 L CB -2.202 39.948 42.059 0.152 0.000 1.766 183 L HN 0.947 nan 8.230 nan 0.000 0.917 184 T N -5.141 109.443 114.554 0.049 0.000 2.867 184 T HA -0.115 4.236 4.350 0.001 0.000 0.268 184 T C 1.495 176.191 174.700 -0.006 0.000 1.057 184 T CA 1.361 63.474 62.100 0.022 0.000 1.136 184 T CB -0.069 68.800 68.868 0.001 0.000 0.874 184 T HN 0.538 nan 8.240 nan 0.000 0.466 185 N N 1.083 119.777 118.700 -0.010 0.000 2.216 185 N HA -0.048 4.692 4.740 0.001 0.000 0.183 185 N C 2.005 177.481 175.510 -0.057 0.000 1.017 185 N CA 1.548 54.573 53.050 -0.042 0.000 0.861 185 N CB -0.563 37.900 38.487 -0.040 0.000 0.986 185 N HN 0.428 nan 8.380 nan 0.000 0.428 186 T N 1.615 116.162 114.554 -0.011 0.000 2.720 186 T HA -0.124 4.226 4.350 0.001 0.000 0.268 186 T C 2.064 176.746 174.700 -0.030 0.000 1.037 186 T CA 1.428 63.528 62.100 -0.001 0.000 1.144 186 T CB -0.273 68.672 68.868 0.129 0.000 0.864 186 T HN 0.337 nan 8.240 nan 0.000 0.444 187 A N 1.868 124.693 122.820 0.009 0.000 1.933 187 A HA -0.163 4.158 4.320 0.001 0.000 0.218 187 A C 2.093 179.588 177.584 -0.148 0.000 1.175 187 A CA 1.727 53.743 52.037 -0.036 0.000 0.628 187 A CB -0.597 18.404 19.000 0.002 0.000 0.814 187 A HN 0.373 nan 8.150 nan 0.000 0.444 188 D N -0.833 119.475 120.400 -0.154 0.000 2.149 188 D HA -0.178 4.463 4.640 0.001 0.000 0.198 188 D C 1.801 177.892 176.300 -0.349 0.000 0.990 188 D CA 1.767 55.634 54.000 -0.222 0.000 0.839 188 D CB -0.348 40.342 40.800 -0.183 0.000 0.948 188 D HN 0.473 nan 8.370 nan 0.000 0.460 189 M N 0.482 119.877 119.600 -0.342 0.000 2.086 189 M HA -0.148 4.332 4.480 0.001 0.000 0.261 189 M C 1.682 177.626 176.300 -0.594 0.000 1.067 189 M CA 1.178 56.188 55.300 -0.483 0.000 1.116 189 M CB -0.078 32.307 32.600 -0.358 0.000 1.348 189 M HN -0.116 nan 8.290 nan 0.000 0.407 190 I N -0.139 120.155 120.570 -0.459 0.000 2.361 190 I HA -0.239 3.932 4.170 0.001 0.000 0.251 190 I C 2.361 178.094 176.117 -0.640 0.000 1.133 190 I CA 1.487 62.470 61.300 -0.528 0.000 1.413 190 I CB -1.501 36.294 38.000 -0.341 0.000 1.073 190 I HN 0.395 nan 8.210 nan 0.000 0.424 191 R N 0.212 120.408 120.500 -0.507 0.000 2.148 191 R HA -0.027 4.313 4.340 0.001 0.000 0.223 191 R C 2.335 178.314 176.300 -0.535 0.000 1.088 191 R CA 0.734 56.558 56.100 -0.459 0.000 0.985 191 R CB -0.144 29.966 30.300 -0.315 0.000 0.880 191 R HN 0.337 nan 8.270 nan 0.000 0.451 192 L N 0.289 121.075 121.223 -0.729 0.000 2.083 192 L HA -0.180 4.160 4.340 0.001 0.000 0.209 192 L C 2.237 178.651 176.870 -0.760 0.000 1.083 192 L CA 1.248 55.497 54.840 -0.986 0.000 0.752 192 L CB -0.395 40.526 42.059 -1.898 0.000 0.899 192 L HN 0.168 nan 8.230 nan 0.000 0.433 193 I N -0.195 119.923 120.570 -0.754 0.000 2.226 193 I HA -0.299 3.871 4.170 0.001 0.000 0.245 193 I C 2.427 178.211 176.117 -0.556 0.000 1.100 193 I CA 1.507 62.376 61.300 -0.717 0.000 1.374 193 I CB -0.213 37.331 38.000 -0.760 0.000 1.057 193 I HN 0.163 nan 8.210 nan 0.000 0.413 194 I N 0.347 120.543 120.570 -0.623 0.000 2.252 194 I HA -0.283 3.887 4.170 0.001 0.000 0.245 194 I C 2.778 178.771 176.117 -0.206 0.000 1.102 194 I CA 1.176 62.198 61.300 -0.463 0.000 1.385 194 I CB -0.376 37.315 38.000 -0.516 0.000 1.064 194 I HN 0.159 nan 8.210 nan 0.000 0.414 195 R N 0.844 121.213 120.500 -0.219 0.000 2.139 195 R HA -0.222 4.119 4.340 0.001 0.000 0.243 195 R C 1.672 177.930 176.300 -0.069 0.000 1.145 195 R CA 1.973 58.003 56.100 -0.117 0.000 0.976 195 R CB -0.137 30.067 30.300 -0.159 0.000 0.866 195 R HN 0.381 nan 8.270 nan 0.000 0.449 196 D N -0.251 120.083 120.400 -0.109 0.000 2.149 196 D HA -0.107 4.534 4.640 0.001 0.000 0.206 196 D C 1.738 177.776 176.300 -0.438 0.000 0.967 196 D CA 0.945 54.828 54.000 -0.195 0.000 0.848 196 D CB -0.196 40.575 40.800 -0.048 0.000 0.998 196 D HN 0.166 nan 8.370 nan 0.000 0.474 197 E N 1.012 121.058 120.200 -0.257 0.000 2.118 197 E HA -0.119 4.231 4.350 0.001 0.000 0.195 197 E C 1.948 178.695 176.600 0.244 0.000 0.992 197 E CA 1.105 57.482 56.400 -0.039 0.000 0.804 197 E CB -0.239 29.498 29.700 0.063 0.000 0.741 197 E HN 0.213 nan 8.360 nan 0.000 0.458 198 A N -0.080 122.906 122.820 0.278 0.000 1.883 198 A HA -0.205 4.115 4.320 0.001 0.000 0.217 198 A C 2.447 180.212 177.584 0.302 0.000 1.186 198 A CA 1.810 54.053 52.037 0.344 0.000 0.624 198 A CB -0.793 18.366 19.000 0.265 0.000 0.822 198 A HN 0.179 nan 8.150 nan 0.000 0.444 199 V N -0.398 119.661 119.914 0.242 0.000 2.358 199 V HA -0.270 3.851 4.120 0.001 0.000 0.246 199 V C 2.267 178.650 176.094 0.482 0.000 1.047 199 V CA 2.124 64.622 62.300 0.331 0.000 1.035 199 V CB -1.260 30.700 31.823 0.228 0.000 0.658 199 V HN 0.720 nan 8.190 nan 0.000 0.452 200 H N 0.099 119.338 119.070 0.281 0.000 2.319 200 H HA -0.134 4.422 4.556 0.001 0.000 0.299 200 H C 2.396 177.908 175.328 0.305 0.000 1.092 200 H CA 1.093 57.308 56.048 0.279 0.000 1.302 200 H CB -0.251 29.645 29.762 0.224 0.000 1.373 200 H HN 0.514 nan 8.280 nan 0.000 0.497 201 G N 0.034 109.098 108.800 0.439 0.000 2.402 201 G HA2 -0.314 3.646 3.960 0.001 0.000 0.216 201 G HA3 -0.314 3.646 3.960 0.001 0.000 0.216 201 G C 1.534 176.615 174.900 0.302 0.000 1.162 201 G CA 0.722 46.023 45.100 0.336 0.000 0.777 201 G HN 0.444 nan 8.290 nan 0.000 0.539 202 Y N 0.295 120.741 120.300 0.244 0.000 2.128 202 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 202 Y C 2.402 178.473 175.900 0.285 0.000 1.154 202 Y CA 1.885 60.120 58.100 0.225 0.000 1.149 202 Y CB -0.511 38.066 38.460 0.195 0.000 0.976 202 Y HN 0.243 nan 8.280 nan 0.000 0.505 203 Y N -0.036 120.238 120.300 -0.043 0.000 2.206 203 Y HA -0.059 4.491 4.550 0.001 0.000 0.292 203 Y C 2.183 178.091 175.900 0.014 0.000 1.123 203 Y CA 1.581 59.597 58.100 -0.140 0.000 1.142 203 Y CB -0.582 37.934 38.460 0.093 0.000 1.006 203 Y HN 0.151 nan 8.280 nan 0.000 0.518 204 I N -0.035 120.563 120.570 0.047 0.000 2.226 204 I HA -0.233 3.938 4.170 0.001 0.000 0.245 204 I C 2.635 178.746 176.117 -0.010 0.000 1.100 204 I CA 1.498 62.784 61.300 -0.023 0.000 1.374 204 I CB -0.918 37.137 38.000 0.091 0.000 1.057 204 I HN 0.356 nan 8.210 nan 0.000 0.413 205 G N -0.013 108.802 108.800 0.024 0.000 2.440 205 G HA2 -0.348 3.613 3.960 0.001 0.000 0.218 205 G HA3 -0.348 3.613 3.960 0.001 0.000 0.218 205 G C 1.653 176.570 174.900 0.028 0.000 1.154 205 G CA 0.902 46.021 45.100 0.032 0.000 0.767 205 G HN 0.434 nan 8.290 nan 0.000 0.552 206 Y N 1.529 121.673 120.300 -0.259 0.000 2.181 206 Y HA -0.085 4.466 4.550 0.001 0.000 0.288 206 Y C 2.666 178.438 175.900 -0.214 0.000 1.146 206 Y CA 2.060 59.989 58.100 -0.285 0.000 1.164 206 Y CB 0.086 38.246 38.460 -0.501 0.000 0.982 206 Y HN -0.005 nan 8.280 nan 0.000 0.515 207 K N -0.114 120.174 120.400 -0.186 0.000 2.148 207 K HA -0.168 4.153 4.320 0.001 0.000 0.204 207 K C 2.026 178.530 176.600 -0.159 0.000 1.050 207 K CA 1.339 57.480 56.287 -0.243 0.000 0.942 207 K CB -0.940 31.414 32.500 -0.244 0.000 0.724 207 K HN 0.459 nan 8.250 nan 0.000 0.446 208 F N 2.724 122.551 119.950 -0.205 0.000 2.134 208 F HA -0.207 4.321 4.527 0.001 0.000 0.299 208 F C 2.215 177.890 175.800 -0.209 0.000 1.097 208 F CA 1.516 59.418 58.000 -0.162 0.000 1.264 208 F CB -0.110 38.824 39.000 -0.110 0.000 1.001 208 F HN 0.033 nan 8.300 nan 0.000 0.479 209 Q N -0.044 119.607 119.800 -0.248 0.000 2.084 209 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 209 Q C 2.291 178.031 176.000 -0.433 0.000 0.978 209 Q CA 1.397 56.962 55.803 -0.397 0.000 0.844 209 Q CB -0.274 28.306 28.738 -0.264 0.000 0.898 209 Q HN 0.295 nan 8.270 nan 0.000 0.426 210 R N -0.007 120.219 120.500 -0.458 0.000 2.081 210 R HA -0.082 4.258 4.340 0.001 0.000 0.235 210 R C 2.287 178.406 176.300 -0.302 0.000 1.131 210 R CA 1.475 57.343 56.100 -0.386 0.000 0.960 210 R CB -1.119 28.934 30.300 -0.412 0.000 0.856 210 R HN 0.402 nan 8.270 nan 0.000 0.436 211 G N 0.748 109.365 108.800 -0.306 0.000 2.422 211 G HA2 -0.171 3.789 3.960 0.001 0.000 0.218 211 G HA3 -0.171 3.789 3.960 0.001 0.000 0.218 211 G C 1.567 176.278 174.900 -0.316 0.000 1.140 211 G CA 0.004 44.947 45.100 -0.262 0.000 0.775 211 G HN 0.176 nan 8.290 nan 0.000 0.545 212 L N 0.442 121.380 121.223 -0.474 0.000 2.093 212 L HA 0.004 4.344 4.340 0.001 0.000 0.208 212 L C 3.245 179.943 176.870 -0.287 0.000 1.085 212 L CA 1.100 55.657 54.840 -0.473 0.000 0.755 212 L CB -0.300 41.358 42.059 -0.669 0.000 0.904 212 L HN 0.344 nan 8.230 nan 0.000 0.435 213 A N -0.378 122.286 122.820 -0.261 0.000 2.070 213 A HA -0.135 4.185 4.320 0.001 0.000 0.220 213 A C 2.005 179.504 177.584 -0.142 0.000 1.159 213 A CA 1.062 52.991 52.037 -0.181 0.000 0.656 213 A CB -0.393 18.505 19.000 -0.170 0.000 0.800 213 A HN 0.465 nan 8.150 nan 0.000 0.453 214 L N -0.142 120.992 121.223 -0.148 0.000 2.558 214 L HA 0.090 4.431 4.340 0.001 0.000 0.225 214 L C 0.861 177.672 176.870 -0.098 0.000 1.128 214 L CA -0.113 54.660 54.840 -0.112 0.000 0.868 214 L CB -0.172 41.822 42.059 -0.109 0.000 1.006 214 L HN 0.388 nan 8.230 nan 0.000 0.454 215 V N -3.618 116.231 119.914 -0.109 0.000 3.302 215 V HA 0.451 4.571 4.120 0.001 0.000 0.316 215 V C -0.309 175.742 176.094 -0.071 0.000 1.111 215 V CA -1.119 61.130 62.300 -0.086 0.000 1.029 215 V CB 1.314 33.082 31.823 -0.092 0.000 1.170 215 V HN 0.154 nan 8.190 nan 0.000 0.452 216 D N -0.356 120.011 120.400 -0.055 0.000 2.383 216 D HA 0.203 4.844 4.640 0.001 0.000 0.248 216 D C 0.452 176.729 176.300 -0.038 0.000 1.170 216 D CA -0.350 53.625 54.000 -0.042 0.000 0.977 216 D CB 0.397 41.178 40.800 -0.033 0.000 1.120 216 D HN 0.487 nan 8.370 nan 0.000 0.481 217 D N -0.315 120.068 120.400 -0.029 0.000 2.144 217 D HA -0.118 4.523 4.640 0.001 0.000 0.199 217 D C 2.009 178.301 176.300 -0.014 0.000 0.984 217 D CA 0.733 54.720 54.000 -0.021 0.000 0.834 217 D CB -0.125 40.666 40.800 -0.016 0.000 0.955 217 D HN 0.233 nan 8.370 nan 0.000 0.465 218 V N 0.538 120.444 119.914 -0.014 0.000 2.343 218 V HA -0.218 3.902 4.120 0.001 0.000 0.247 218 V C 2.443 178.533 176.094 -0.008 0.000 1.051 218 V CA 1.867 64.162 62.300 -0.008 0.000 1.036 218 V CB -0.652 31.166 31.823 -0.009 0.000 0.654 218 V HN 0.228 nan 8.190 nan 0.000 0.451 219 T N -0.633 113.910 114.554 -0.018 0.000 2.777 219 T HA -0.204 4.147 4.350 0.001 0.000 0.266 219 T C 2.051 176.744 174.700 -0.011 0.000 1.040 219 T CA 1.635 63.723 62.100 -0.020 0.000 1.141 219 T CB -0.240 68.606 68.868 -0.037 0.000 0.868 219 T HN 0.358 nan 8.240 nan 0.000 0.444 220 R N 0.843 121.331 120.500 -0.019 0.000 2.091 220 R HA -0.082 4.258 4.340 0.001 0.000 0.238 220 R C 2.540 178.862 176.300 0.037 0.000 1.136 220 R CA 1.500 57.599 56.100 -0.001 0.000 0.959 220 R CB -0.411 29.876 30.300 -0.022 0.000 0.856 220 R HN 0.376 nan 8.270 nan 0.000 0.437 221 A N 0.720 123.552 122.820 0.020 0.000 1.898 221 A HA -0.170 4.150 4.320 0.001 0.000 0.216 221 A C 1.892 179.491 177.584 0.026 0.000 1.181 221 A CA 1.573 53.623 52.037 0.021 0.000 0.620 221 A CB -0.423 18.585 19.000 0.013 0.000 0.819 221 A HN 0.486 nan 8.150 nan 0.000 0.442 222 E N -0.613 119.603 120.200 0.027 0.000 2.153 222 E HA -0.149 4.201 4.350 0.001 0.000 0.194 222 E C 1.836 178.479 176.600 0.072 0.000 0.988 222 E CA 1.055 57.477 56.400 0.038 0.000 0.811 222 E CB -0.197 29.514 29.700 0.019 0.000 0.746 222 E HN 0.579 nan 8.360 nan 0.000 0.466 223 L N 0.597 121.874 121.223 0.090 0.000 2.131 223 L HA -0.112 4.228 4.340 0.001 0.000 0.206 223 L C 2.388 179.359 176.870 0.169 0.000 1.087 223 L CA 1.000 55.946 54.840 0.178 0.000 0.767 223 L CB -0.061 42.143 42.059 0.242 0.000 0.917 223 L HN -0.041 nan 8.230 nan 0.000 0.441 224 K N -0.162 120.271 120.400 0.055 0.000 2.026 224 K HA -0.214 4.106 4.320 0.001 0.000 0.208 224 K C 1.713 178.131 176.600 -0.303 0.000 1.048 224 K CA 1.757 57.874 56.287 -0.283 0.000 0.929 224 K CB -0.012 32.334 32.500 -0.257 0.000 0.713 224 K HN 0.217 nan 8.250 nan 0.000 0.439 225 D N -0.447 119.906 120.400 -0.078 0.000 2.104 225 D HA -0.203 4.438 4.640 0.001 0.000 0.194 225 D C 1.706 177.997 176.300 -0.015 0.000 0.994 225 D CA 1.140 55.139 54.000 -0.003 0.000 0.830 225 D CB -0.292 40.535 40.800 0.045 0.000 0.959 225 D HN 0.302 nan 8.370 nan 0.000 0.452 226 Y N 1.428 121.673 120.300 -0.092 0.000 2.242 226 Y HA -0.186 4.364 4.550 0.001 0.000 0.291 226 Y C 2.316 178.130 175.900 -0.144 0.000 1.137 226 Y CA 1.657 59.709 58.100 -0.081 0.000 1.181 226 Y CB -0.356 38.084 38.460 -0.034 0.000 0.989 226 Y HN -0.131 nan 8.280 nan 0.000 0.527 227 T N -0.112 114.338 114.554 -0.173 0.000 2.746 227 T HA -0.210 4.140 4.350 0.001 0.000 0.267 227 T C 1.580 176.009 174.700 -0.452 0.000 1.039 227 T CA 1.930 63.834 62.100 -0.326 0.000 1.142 227 T CB -0.666 67.994 68.868 -0.346 0.000 0.866 227 T HN 0.496 nan 8.240 nan 0.000 0.444 228 Y N 1.308 121.274 120.300 -0.558 0.000 2.145 228 Y HA -0.140 4.411 4.550 0.000 0.000 0.286 228 Y C 2.717 177.993 175.900 -1.039 0.000 1.145 228 Y CA 0.871 58.434 58.100 -0.895 0.000 1.148 228 Y CB -0.054 37.918 38.460 -0.813 0.000 0.981 228 Y HN 0.296 nan 8.280 nan 0.000 0.507 229 E N -0.015 119.918 120.200 -0.445 0.000 2.051 229 E HA -0.248 4.102 4.350 0.001 0.000 0.192 229 E C 1.950 178.368 176.600 -0.305 0.000 0.991 229 E CA 1.344 57.560 56.400 -0.308 0.000 0.799 229 E CB -0.248 29.346 29.700 -0.178 0.000 0.748 229 E HN 0.267 nan 8.360 nan 0.000 0.449 230 L N 0.720 121.666 121.223 -0.462 0.000 2.093 230 L HA -0.093 4.247 4.340 0.001 0.000 0.208 230 L C 2.104 178.828 176.870 -0.244 0.000 1.085 230 L CA 1.167 55.761 54.840 -0.410 0.000 0.755 230 L CB -0.362 41.301 42.059 -0.660 0.000 0.904 230 L HN 0.151 nan 8.230 nan 0.000 0.435 231 L N -1.319 119.725 121.223 -0.299 0.000 2.046 231 L HA -0.171 4.169 4.340 0.001 0.000 0.208 231 L C 2.181 179.059 176.870 0.014 0.000 1.077 231 L CA 1.834 56.542 54.840 -0.219 0.000 0.747 231 L CB -0.801 41.081 42.059 -0.296 0.000 0.896 231 L HN 0.176 nan 8.230 nan 0.000 0.432 232 F N 0.306 120.219 119.950 -0.061 0.000 2.186 232 F HA -0.113 4.414 4.527 0.001 0.000 0.299 232 F C 2.648 178.479 175.800 0.053 0.000 1.090 232 F CA 1.323 59.319 58.000 -0.007 0.000 1.307 232 F CB -1.090 37.879 39.000 -0.050 0.000 1.019 232 F HN 0.333 nan 8.300 nan 0.000 0.489 233 E N 0.478 120.790 120.200 0.185 0.000 2.047 233 E HA -0.162 4.188 4.350 0.001 0.000 0.191 233 E C 2.292 178.966 176.600 0.123 0.000 0.987 233 E CA 0.884 57.353 56.400 0.116 0.000 0.799 233 E CB -0.170 29.549 29.700 0.031 0.000 0.752 233 E HN 0.342 nan 8.360 nan 0.000 0.449 234 L N 0.072 121.368 121.223 0.121 0.000 2.093 234 L HA -0.164 4.176 4.340 0.001 0.000 0.208 234 L C 2.494 179.549 176.870 0.309 0.000 1.085 234 L CA 1.100 56.047 54.840 0.177 0.000 0.755 234 L CB -0.491 41.689 42.059 0.201 0.000 0.904 234 L HN 0.294 nan 8.230 nan 0.000 0.435 235 Y N 1.107 121.533 120.300 0.210 0.000 2.145 235 Y HA -0.296 4.254 4.550 0.001 0.000 0.286 235 Y C 2.278 178.296 175.900 0.195 0.000 1.145 235 Y CA 1.909 60.174 58.100 0.275 0.000 1.148 235 Y CB -0.061 38.508 38.460 0.181 0.000 0.981 235 Y HN 0.167 nan 8.280 nan 0.000 0.507 236 D N -0.346 120.217 120.400 0.272 0.000 2.144 236 D HA -0.178 4.462 4.640 0.001 0.000 0.200 236 D C 1.864 178.196 176.300 0.054 0.000 0.978 236 D CA 1.455 55.540 54.000 0.142 0.000 0.833 236 D CB -0.507 40.382 40.800 0.149 0.000 0.961 236 D HN 0.430 nan 8.370 nan 0.000 0.470 237 N N 0.395 119.135 118.700 0.066 0.000 2.120 237 N HA -0.185 4.555 4.740 0.001 0.000 0.188 237 N C 1.553 177.076 175.510 0.021 0.000 1.024 237 N CA 1.191 54.261 53.050 0.035 0.000 0.852 237 N CB 0.073 38.572 38.487 0.019 0.000 1.003 237 N HN -0.070 nan 8.380 nan 0.000 0.424 238 E N -0.244 119.958 120.200 0.004 0.000 2.150 238 E HA -0.094 4.256 4.350 0.001 0.000 0.193 238 E C 1.920 178.510 176.600 -0.018 0.000 0.985 238 E CA 0.880 57.269 56.400 -0.018 0.000 0.814 238 E CB -0.223 29.436 29.700 -0.068 0.000 0.752 238 E HN 0.376 nan 8.360 nan 0.000 0.466 239 V N -0.835 119.002 119.914 -0.127 0.000 2.427 239 V HA -0.179 3.941 4.120 0.001 0.000 0.248 239 V C 1.805 177.894 176.094 -0.007 0.000 1.051 239 V CA 2.040 64.268 62.300 -0.120 0.000 1.048 239 V CB -0.387 31.329 31.823 -0.178 0.000 0.666 239 V HN 0.187 nan 8.190 nan 0.000 0.456 240 E N -0.726 119.493 120.200 0.031 0.000 2.072 240 E HA -0.193 4.158 4.350 0.001 0.000 0.191 240 E C 2.023 178.696 176.600 0.121 0.000 0.985 240 E CA 1.684 58.121 56.400 0.061 0.000 0.801 240 E CB -0.372 29.364 29.700 0.061 0.000 0.750 240 E HN 0.833 nan 8.360 nan 0.000 0.452 241 Y N 1.647 121.953 120.300 0.011 0.000 2.128 241 Y HA -0.274 4.276 4.550 0.001 0.000 0.284 241 Y C 2.390 178.336 175.900 0.076 0.000 1.154 241 Y CA 2.017 60.148 58.100 0.051 0.000 1.149 241 Y CB -0.444 38.041 38.460 0.040 0.000 0.976 241 Y HN -0.056 nan 8.280 nan 0.000 0.505 242 T N 0.413 115.073 114.554 0.177 0.000 2.674 242 T HA -0.240 4.110 4.350 0.001 0.000 0.265 242 T C 1.739 176.501 174.700 0.104 0.000 1.039 242 T CA 1.815 64.007 62.100 0.154 0.000 1.150 242 T CB -0.327 68.569 68.868 0.047 0.000 0.864 242 T HN 0.442 nan 8.240 nan 0.000 0.427 243 Q N 0.667 120.488 119.800 0.035 0.000 2.029 243 Q HA -0.190 4.150 4.340 0.001 0.000 0.209 243 Q C 2.243 178.236 176.000 -0.012 0.000 0.999 243 Q CA 1.816 57.623 55.803 0.007 0.000 0.857 243 Q CB -0.252 28.487 28.738 0.001 0.000 0.926 243 Q HN 0.450 nan 8.270 nan 0.000 0.415 244 D N 0.174 120.563 120.400 -0.018 0.000 2.149 244 D HA -0.134 4.506 4.640 0.001 0.000 0.198 244 D C 1.881 178.102 176.300 -0.131 0.000 0.990 244 D CA 0.995 54.969 54.000 -0.043 0.000 0.839 244 D CB -0.095 40.709 40.800 0.007 0.000 0.948 244 D HN 0.224 nan 8.370 nan 0.000 0.460 245 L N -1.124 119.962 121.223 -0.228 0.000 2.068 245 L HA -0.100 4.241 4.340 0.001 0.000 0.204 245 L C 1.706 178.310 176.870 -0.444 0.000 1.076 245 L CA 0.907 55.472 54.840 -0.458 0.000 0.753 245 L CB -0.144 41.450 42.059 -0.776 0.000 0.910 245 L HN 0.046 nan 8.230 nan 0.000 0.439 246 Y N -1.778 118.402 120.300 -0.201 0.000 2.444 246 Y HA 0.035 4.585 4.550 0.001 0.000 0.249 246 Y C 1.838 177.637 175.900 -0.169 0.000 1.134 246 Y CA -0.350 57.627 58.100 -0.206 0.000 1.261 246 Y CB 0.044 38.355 38.460 -0.248 0.000 1.143 246 Y HN 0.075 nan 8.280 nan 0.000 0.523 247 D N 0.821 121.212 120.400 -0.014 0.000 2.117 247 D HA -0.201 4.440 4.640 0.001 0.000 0.197 247 D C 1.966 178.241 176.300 -0.042 0.000 0.987 247 D CA 1.325 55.306 54.000 -0.030 0.000 0.829 247 D CB 0.047 40.827 40.800 -0.032 0.000 0.961 247 D HN 0.465 nan 8.370 nan 0.000 0.460 248 E N 0.237 120.403 120.200 -0.058 0.000 2.047 248 E HA -0.136 4.215 4.350 0.001 0.000 0.191 248 E C 1.938 178.510 176.600 -0.047 0.000 0.987 248 E CA 1.164 57.532 56.400 -0.054 0.000 0.799 248 E CB 0.230 29.889 29.700 -0.068 0.000 0.752 248 E HN 0.195 nan 8.360 nan 0.000 0.449 249 V N -2.614 117.267 119.914 -0.056 0.000 3.573 249 V HA 0.295 4.416 4.120 0.001 0.000 0.270 249 V C 1.246 177.304 176.094 -0.061 0.000 1.221 249 V CA 0.834 63.105 62.300 -0.047 0.000 1.163 249 V CB -0.273 31.515 31.823 -0.058 0.000 0.847 249 V HN 0.386 nan 8.190 nan 0.000 0.468 250 G N 0.331 109.095 108.800 -0.060 0.000 2.141 250 G HA2 -0.210 3.750 3.960 0.001 0.000 0.242 250 G HA3 -0.210 3.750 3.960 0.001 0.000 0.242 250 G C 0.158 174.992 174.900 -0.110 0.000 0.982 250 G CA 0.294 45.354 45.100 -0.067 0.000 0.662 250 G HN 0.456 nan 8.290 nan 0.000 0.527 251 L N 1.007 122.142 121.223 -0.146 0.000 2.607 251 L HA 0.300 4.640 4.340 0.001 0.000 0.228 251 L C 2.516 179.174 176.870 -0.353 0.000 1.123 251 L CA 1.799 56.472 54.840 -0.278 0.000 0.890 251 L CB -0.514 41.327 42.059 -0.364 0.000 1.103 251 L HN 0.247 nan 8.230 nan 0.000 0.468 252 T N -0.665 113.763 114.554 -0.210 0.000 2.684 252 T HA -0.256 4.094 4.350 0.001 0.000 0.267 252 T C 1.714 176.277 174.700 -0.229 0.000 1.036 252 T CA 1.808 63.782 62.100 -0.210 0.000 1.148 252 T CB 0.079 68.888 68.868 -0.098 0.000 0.863 252 T HN 0.426 nan 8.240 nan 0.000 0.436 253 E N 0.750 120.850 120.200 -0.166 0.000 2.058 253 E HA -0.238 4.112 4.350 0.001 0.000 0.194 253 E C 1.905 178.411 176.600 -0.157 0.000 0.997 253 E CA 1.696 58.019 56.400 -0.127 0.000 0.801 253 E CB -0.171 29.482 29.700 -0.079 0.000 0.746 253 E HN 0.372 nan 8.360 nan 0.000 0.450 254 D N -0.844 119.428 120.400 -0.213 0.000 2.224 254 D HA -0.084 4.556 4.640 0.001 0.000 0.205 254 D C 1.879 177.951 176.300 -0.380 0.000 0.965 254 D CA 0.694 54.566 54.000 -0.213 0.000 0.852 254 D CB 0.286 40.995 40.800 -0.153 0.000 0.947 254 D HN 0.098 nan 8.370 nan 0.000 0.494 255 V N 0.488 120.014 119.914 -0.647 0.000 2.515 255 V HA -0.170 3.950 4.120 0.001 0.000 0.250 255 V C 2.289 178.220 176.094 -0.272 0.000 1.058 255 V CA 1.361 63.233 62.300 -0.713 0.000 1.064 255 V CB -0.329 30.877 31.823 -1.028 0.000 0.675 255 V HN 0.202 nan 8.190 nan 0.000 0.461 256 K N 0.124 120.396 120.400 -0.213 0.000 2.097 256 K HA -0.159 4.162 4.320 0.001 0.000 0.205 256 K C 2.241 178.828 176.600 -0.021 0.000 1.050 256 K CA 1.224 57.449 56.287 -0.103 0.000 0.938 256 K CB -0.189 32.258 32.500 -0.088 0.000 0.718 256 K HN 0.426 nan 8.250 nan 0.000 0.442 257 K N 0.098 120.486 120.400 -0.020 0.000 2.063 257 K HA -0.164 4.156 4.320 0.001 0.000 0.208 257 K C 1.966 178.664 176.600 0.163 0.000 1.048 257 K CA 1.327 57.642 56.287 0.045 0.000 0.928 257 K CB -0.218 32.312 32.500 0.051 0.000 0.713 257 K HN 0.050 nan 8.250 nan 0.000 0.442 258 F N 1.797 121.742 119.950 -0.008 0.000 2.186 258 F HA -0.081 4.446 4.527 0.001 0.000 0.299 258 F C 1.704 177.606 175.800 0.170 0.000 1.090 258 F CA 0.996 59.050 58.000 0.089 0.000 1.307 258 F CB -0.144 38.891 39.000 0.057 0.000 1.019 258 F HN -0.093 nan 8.300 nan 0.000 0.489 259 L N -0.390 120.912 121.223 0.131 0.000 2.079 259 L HA -0.239 4.101 4.340 0.001 0.000 0.210 259 L C 2.594 179.675 176.870 0.351 0.000 1.081 259 L CA 1.525 56.475 54.840 0.183 0.000 0.752 259 L CB -0.633 41.508 42.059 0.136 0.000 0.896 259 L HN 0.068 nan 8.230 nan 0.000 0.433 260 R N -1.337 119.247 120.500 0.140 0.000 2.090 260 R HA -0.175 4.166 4.340 0.001 0.000 0.228 260 R C 2.286 178.661 176.300 0.125 0.000 1.110 260 R CA 1.213 57.243 56.100 -0.117 0.000 0.973 260 R CB -0.390 29.575 30.300 -0.560 0.000 0.869 260 R HN 0.241 nan 8.270 nan 0.000 0.440 261 Y N 1.918 122.239 120.300 0.035 0.000 2.165 261 Y HA -0.240 4.310 4.550 0.001 0.000 0.286 261 Y C 1.692 177.599 175.900 0.012 0.000 1.155 261 Y CA 1.660 59.788 58.100 0.048 0.000 1.164 261 Y CB -0.038 38.461 38.460 0.066 0.000 0.978 261 Y HN 0.051 nan 8.280 nan 0.000 0.513 262 N N -0.023 118.740 118.700 0.105 0.000 2.376 262 N HA -0.022 4.718 4.740 0.001 0.000 0.177 262 N C 1.945 177.573 175.510 0.197 0.000 1.024 262 N CA 0.942 54.020 53.050 0.048 0.000 0.893 262 N CB -0.401 38.080 38.487 -0.009 0.000 0.980 262 N HN 0.473 nan 8.380 nan 0.000 0.439 263 A N 1.976 124.978 122.820 0.304 0.000 1.908 263 A HA -0.171 4.149 4.320 0.001 0.000 0.218 263 A C 2.048 179.681 177.584 0.081 0.000 1.181 263 A CA 1.407 53.508 52.037 0.108 0.000 0.627 263 A CB -0.482 18.600 19.000 0.138 0.000 0.818 263 A HN 0.193 nan 8.150 nan 0.000 0.445 264 N N 0.149 118.911 118.700 0.103 0.000 2.104 264 N HA -0.129 4.612 4.740 0.001 0.000 0.190 264 N C 1.629 177.116 175.510 -0.039 0.000 1.024 264 N CA 1.406 54.474 53.050 0.030 0.000 0.853 264 N CB -0.269 38.219 38.487 0.002 0.000 1.008 264 N HN 0.413 nan 8.380 nan 0.000 0.424 265 K N 0.847 121.182 120.400 -0.108 0.000 2.057 265 K HA 0.039 4.360 4.320 0.001 0.000 0.207 265 K C 1.954 178.538 176.600 -0.027 0.000 1.049 265 K CA 0.914 57.131 56.287 -0.117 0.000 0.931 265 K CB -0.343 32.020 32.500 -0.228 0.000 0.714 265 K HN 0.158 nan 8.250 nan 0.000 0.440 266 A N 1.631 124.458 122.820 0.012 0.000 1.877 266 A HA -0.116 4.204 4.320 0.001 0.000 0.216 266 A C 2.329 179.926 177.584 0.021 0.000 1.186 266 A CA 1.145 53.209 52.037 0.045 0.000 0.620 266 A CB -0.659 18.391 19.000 0.084 0.000 0.822 266 A HN 0.158 nan 8.150 nan 0.000 0.443 267 L N -1.276 119.955 121.223 0.013 0.000 2.042 267 L HA -0.222 4.118 4.340 0.001 0.000 0.210 267 L C 2.884 179.790 176.870 0.061 0.000 1.076 267 L CA 1.704 56.571 54.840 0.046 0.000 0.749 267 L CB -0.421 41.654 42.059 0.026 0.000 0.893 267 L HN 0.428 nan 8.230 nan 0.000 0.432 268 M N -0.861 118.760 119.600 0.036 0.000 2.229 268 M HA -0.150 4.330 4.480 0.001 0.000 0.264 268 M C 1.798 178.125 176.300 0.046 0.000 1.063 268 M CA 1.208 56.529 55.300 0.036 0.000 1.114 268 M CB -0.343 32.272 32.600 0.025 0.000 1.387 268 M HN 0.232 nan 8.290 nan 0.000 0.420 269 N N 0.593 119.327 118.700 0.058 0.000 2.381 269 N HA -0.040 4.700 4.740 0.001 0.000 0.182 269 N C 1.319 176.853 175.510 0.041 0.000 1.025 269 N CA 1.035 54.141 53.050 0.093 0.000 0.888 269 N CB -0.147 38.410 38.487 0.117 0.000 0.965 269 N HN 0.374 nan 8.380 nan 0.000 0.438 270 L N -0.970 120.243 121.223 -0.017 0.000 2.592 270 L HA 0.210 4.551 4.340 0.001 0.000 0.227 270 L C 1.216 177.990 176.870 -0.160 0.000 1.127 270 L CA 0.151 54.941 54.840 -0.084 0.000 0.884 270 L CB -0.063 41.858 42.059 -0.231 0.000 1.065 270 L HN 0.152 nan 8.230 nan 0.000 0.457 271 G N -1.260 107.462 108.800 -0.130 0.000 2.159 271 G HA2 -0.314 3.646 3.960 0.001 0.000 0.256 271 G HA3 -0.314 3.646 3.960 0.001 0.000 0.256 271 G C 0.033 174.796 174.900 -0.230 0.000 0.977 271 G CA -0.174 44.824 45.100 -0.170 0.000 0.652 271 G HN 0.213 nan 8.290 nan 0.000 0.531 272 Y N 0.818 121.120 120.300 0.003 0.000 2.340 272 Y HA 0.608 5.158 4.550 0.000 0.000 0.327 272 Y C 1.055 176.934 175.900 -0.035 0.000 1.321 272 Y CA -1.052 57.020 58.100 -0.046 0.000 1.433 272 Y CB 0.421 38.803 38.460 -0.131 0.000 1.373 272 Y HN 0.054 nan 8.280 nan 0.000 0.538 273 E N 0.374 120.662 120.200 0.147 0.000 2.349 273 E HA 0.402 4.753 4.350 0.001 0.000 0.262 273 E C -0.360 176.271 176.600 0.052 0.000 1.088 273 E CA -0.572 55.873 56.400 0.075 0.000 0.899 273 E CB 0.847 30.583 29.700 0.060 0.000 1.044 273 E HN 0.669 nan 8.360 nan 0.000 0.420 274 A N 1.842 124.682 122.820 0.033 0.000 2.565 274 A HA -0.033 4.288 4.320 0.001 0.000 0.237 274 A C 0.901 178.479 177.584 -0.010 0.000 1.053 274 A CA 0.018 52.067 52.037 0.020 0.000 0.755 274 A CB 0.048 19.065 19.000 0.028 0.000 0.980 274 A HN 0.565 nan 8.150 nan 0.000 0.506 275 L N 2.499 123.676 121.223 -0.077 0.000 2.221 275 L HA 0.391 4.731 4.340 0.001 0.000 0.202 275 L C 0.119 176.769 176.870 -0.367 0.000 1.074 275 L CA 1.032 55.717 54.840 -0.258 0.000 0.795 275 L CB -0.201 41.582 42.059 -0.460 0.000 0.960 275 L HN 0.574 nan 8.230 nan 0.000 0.458 276 F N 1.953 121.907 119.950 0.006 0.000 2.408 276 F HA 0.489 5.017 4.527 0.001 0.000 0.344 276 F C -1.809 174.004 175.800 0.021 0.000 1.112 276 F CA -2.742 55.261 58.000 0.004 0.000 1.096 276 F CB -0.075 38.931 39.000 0.010 0.000 1.129 276 F HN -0.032 nan 8.300 nan 0.000 0.486 277 P HA 0.203 nan 4.420 nan 0.000 0.274 277 P C 0.559 177.946 177.300 0.145 0.000 1.246 277 P CA -0.429 62.751 63.100 0.133 0.000 0.795 277 P CB 0.968 32.725 31.700 0.095 0.000 1.006 278 R N 0.871 121.439 120.500 0.115 0.000 2.127 278 R HA -0.148 4.193 4.340 0.001 0.000 0.238 278 R C 1.500 177.870 176.300 0.118 0.000 1.134 278 R CA 1.848 58.021 56.100 0.122 0.000 0.975 278 R CB -0.413 29.948 30.300 0.103 0.000 0.865 278 R HN 0.615 nan 8.270 nan 0.000 0.447 279 D N -0.161 120.297 120.400 0.096 0.000 2.378 279 D HA -0.130 4.511 4.640 0.001 0.000 0.227 279 D C 0.269 176.616 176.300 0.079 0.000 1.012 279 D CA 0.786 54.834 54.000 0.080 0.000 0.905 279 D CB 0.047 40.884 40.800 0.063 0.000 0.895 279 D HN 0.409 nan 8.370 nan 0.000 0.532 280 E N -0.400 119.858 120.200 0.097 0.000 2.526 280 E HA 0.037 4.387 4.350 0.001 0.000 0.208 280 E C 0.585 177.228 176.600 0.071 0.000 0.997 280 E CA 0.253 56.696 56.400 0.072 0.000 0.961 280 E CB 0.648 30.397 29.700 0.081 0.000 1.030 280 E HN 0.330 nan 8.360 nan 0.000 0.483 281 T N -1.689 112.945 114.554 0.134 0.000 3.252 281 T HA 0.078 4.428 4.350 0.001 0.000 0.286 281 T C 0.053 174.889 174.700 0.227 0.000 1.013 281 T CA -0.506 61.723 62.100 0.214 0.000 0.914 281 T CB 0.006 69.060 68.868 0.310 0.000 1.131 281 T HN -0.183 nan 8.240 nan 0.000 0.529 282 D N 2.150 122.633 120.400 0.139 0.000 2.631 282 D HA 0.206 4.846 4.640 0.001 0.000 0.227 282 D C -0.004 176.341 176.300 0.074 0.000 1.146 282 D CA -0.363 53.699 54.000 0.104 0.000 1.009 282 D CB 0.239 41.087 40.800 0.079 0.000 1.057 282 D HN 0.249 nan 8.370 nan 0.000 0.509 283 V N 3.105 123.060 119.914 0.068 0.000 2.686 283 V HA 0.156 4.276 4.120 0.001 0.000 0.295 283 V C 0.374 176.479 176.094 0.018 0.000 1.055 283 V CA -0.614 61.719 62.300 0.055 0.000 1.050 283 V CB 0.547 32.410 31.823 0.066 0.000 0.984 283 V HN 0.438 nan 8.190 nan 0.000 0.482 284 N N 7.957 126.676 118.700 0.031 0.000 2.294 284 N HA 0.013 4.754 4.740 0.001 0.000 0.263 284 N C -1.744 173.745 175.510 -0.035 0.000 1.281 284 N CA -0.415 52.640 53.050 0.008 0.000 0.846 284 N CB 0.692 39.197 38.487 0.031 0.000 1.061 284 N HN 0.587 nan 8.380 nan 0.000 0.478 285 P HA -0.101 nan 4.420 nan 0.000 0.225 285 P C 0.851 178.121 177.300 -0.051 0.000 1.156 285 P CA 0.628 63.709 63.100 -0.033 0.000 0.787 285 P CB 0.184 31.879 31.700 -0.009 0.000 0.802 286 A N 1.352 124.136 122.820 -0.060 0.000 1.869 286 A HA -0.235 4.086 4.320 0.001 0.000 0.218 286 A C 2.209 179.718 177.584 -0.125 0.000 1.203 286 A CA 2.076 54.063 52.037 -0.083 0.000 0.638 286 A CB -1.578 17.370 19.000 -0.088 0.000 0.831 286 A HN 0.033 nan 8.150 nan 0.000 0.450 287 I N -0.301 120.155 120.570 -0.190 0.000 2.118 287 I HA -0.269 3.901 4.170 0.001 0.000 0.241 287 I C 2.564 178.571 176.117 -0.184 0.000 1.070 287 I CA 1.497 62.617 61.300 -0.299 0.000 1.327 287 I CB -1.572 36.118 38.000 -0.515 0.000 1.034 287 I HN 0.312 nan 8.210 nan 0.000 0.405 288 L N 0.506 121.654 121.223 -0.126 0.000 2.131 288 L HA -0.211 4.130 4.340 0.001 0.000 0.210 288 L C 2.705 179.570 176.870 -0.008 0.000 1.092 288 L CA 1.319 56.131 54.840 -0.046 0.000 0.759 288 L CB -0.410 41.621 42.059 -0.047 0.000 0.903 288 L HN 0.305 nan 8.230 nan 0.000 0.435 289 S N 0.375 116.058 115.700 -0.029 0.000 2.351 289 S HA -0.241 4.229 4.470 0.001 0.000 0.220 289 S C 2.203 176.790 174.600 -0.022 0.000 1.035 289 S CA 1.037 59.226 58.200 -0.018 0.000 1.031 289 S CB -0.807 62.375 63.200 -0.029 0.000 0.928 289 S HN 0.440 nan 8.310 nan 0.000 0.433 290 A N 0.902 123.694 122.820 -0.046 0.000 2.084 290 A HA -0.014 4.306 4.320 0.001 0.000 0.221 290 A C 1.874 179.436 177.584 -0.036 0.000 1.161 290 A CA 1.193 53.199 52.037 -0.052 0.000 0.653 290 A CB -0.654 18.301 19.000 -0.076 0.000 0.802 290 A HN 0.395 nan 8.150 nan 0.000 0.457 291 L N -0.504 120.721 121.223 0.004 0.000 2.645 291 L HA 0.188 4.529 4.340 0.001 0.000 0.234 291 L C 1.768 178.684 176.870 0.076 0.000 1.165 291 L CA 0.485 55.363 54.840 0.064 0.000 0.944 291 L CB -0.710 41.453 42.059 0.174 0.000 1.149 291 L HN 0.282 nan 8.230 nan 0.000 0.446 292 S N -0.296 115.421 115.700 0.027 0.000 2.318 292 S HA 0.339 4.810 4.470 0.001 0.000 0.164 292 S C -1.714 172.890 174.600 0.007 0.000 1.172 292 S CA 0.231 58.453 58.200 0.036 0.000 1.658 292 S CB -0.223 62.991 63.200 0.024 0.000 0.690 292 S HN 0.375 nan 8.310 nan 0.000 0.397 293 P HA 0.616 nan 4.420 nan 0.000 0.297 293 P C -1.900 175.363 177.300 -0.061 0.000 1.272 293 P CA -0.603 62.480 63.100 -0.029 0.000 1.052 293 P CB 1.037 32.728 31.700 -0.016 0.000 1.498 294 N N -1.602 117.069 118.700 -0.048 0.000 4.414 294 N HA 0.060 4.800 4.740 0.001 0.000 0.272 294 N C -1.233 174.251 175.510 -0.043 0.000 1.458 294 N CA 0.373 53.397 53.050 -0.044 0.000 1.625 294 N CB -1.238 37.220 38.487 -0.047 0.000 1.274 294 N HN 0.688 nan 8.380 nan 0.000 0.597 295 A N 2.886 125.690 122.820 -0.027 0.000 2.496 295 A HA 0.488 4.808 4.320 0.001 0.000 0.278 295 A C 0.171 177.747 177.584 -0.013 0.000 1.137 295 A CA 1.098 53.124 52.037 -0.017 0.000 0.805 295 A CB -0.035 18.961 19.000 -0.007 0.000 1.077 295 A HN 0.674 nan 8.150 nan 0.000 0.513 296 D N 0.000 120.393 120.400 -0.012 0.000 6.856 296 D HA 0.000 4.640 4.640 0.001 0.000 0.175 296 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 296 D CB 0.000 40.802 40.800 0.004 0.000 0.688 296 D HN 0.000 nan 8.370 nan 0.000 0.683