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 1mjj_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAPS VPVTPGESVS IScRSSSNGN TYLYWFLQRP GQSPQLLIYR DATA SEQUENCE MSNLASGVPD RFSGSGSGTA FTLRISRVEA EDVGVYYcLQ HLEYPFTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.332 176.300 0.054 0.000 2.045 1 D CA 0.000 54.029 54.000 0.048 0.000 0.868 1 D CB 0.000 40.833 40.800 0.055 0.000 0.688 2 I N 1.078 121.684 120.570 0.060 0.000 2.452 2 I HA 0.140 4.310 4.170 -0.000 0.000 0.287 2 I C 0.123 176.285 176.117 0.075 0.000 1.079 2 I CA -0.412 60.927 61.300 0.065 0.000 1.387 2 I CB 0.666 38.706 38.000 0.067 0.000 1.404 2 I HN 0.004 nan 8.210 nan 0.000 0.522 3 V N 7.964 127.923 119.914 0.075 0.000 2.461 3 V HA 0.238 4.357 4.120 -0.000 0.000 0.275 3 V C 0.418 176.570 176.094 0.097 0.000 1.047 3 V CA -0.382 61.968 62.300 0.083 0.000 0.955 3 V CB 1.110 32.976 31.823 0.072 0.000 0.988 3 V HN 0.556 nan 8.190 nan 0.000 0.471 4 M N 4.038 123.703 119.600 0.109 0.000 2.205 4 M HA 0.404 4.884 4.480 -0.000 0.000 0.344 4 M C -0.149 176.227 176.300 0.127 0.000 1.085 4 M CA -0.174 55.199 55.300 0.122 0.000 1.001 4 M CB 1.189 33.856 32.600 0.113 0.000 1.626 4 M HN 0.519 nan 8.290 nan 0.000 0.442 5 T N 3.731 118.361 114.554 0.126 0.000 2.809 5 T HA 0.387 4.737 4.350 -0.000 0.000 0.296 5 T C 0.206 174.987 174.700 0.134 0.000 1.015 5 T CA -0.494 61.677 62.100 0.117 0.000 0.954 5 T CB 0.787 69.710 68.868 0.092 0.000 0.950 5 T HN 0.484 nan 8.240 nan 0.000 0.450 6 Q N 2.218 122.102 119.800 0.140 0.000 2.916 6 Q HA 0.387 4.727 4.340 -0.000 0.000 0.314 6 Q C 1.554 177.624 176.000 0.117 0.000 1.194 6 Q CA -0.567 55.331 55.803 0.158 0.000 1.079 6 Q CB 0.660 29.505 28.738 0.179 0.000 1.322 6 Q HN 0.886 nan 8.270 nan 0.000 0.500 7 A N 1.660 124.539 122.820 0.099 0.000 1.935 7 A HA -0.284 4.035 4.320 -0.000 0.000 0.224 7 A C 1.317 178.939 177.584 0.064 0.000 1.324 7 A CA 2.089 54.170 52.037 0.073 0.000 0.686 7 A CB -0.489 18.547 19.000 0.061 0.000 0.837 7 A HN 0.614 nan 8.150 nan 0.000 0.481 8 A N -0.356 122.503 122.820 0.066 0.000 2.376 8 A HA 0.518 4.838 4.320 -0.000 0.000 0.298 8 A C -0.982 176.634 177.584 0.054 0.000 1.271 8 A CA -0.913 51.156 52.037 0.053 0.000 0.926 8 A CB 0.044 19.071 19.000 0.045 0.000 1.141 8 A HN 0.270 nan 8.150 nan 0.000 0.539 9 P HA -0.101 nan 4.420 nan 0.000 0.215 9 P C 0.421 177.744 177.300 0.039 0.000 1.153 9 P CA 1.891 65.015 63.100 0.040 0.000 0.853 9 P CB 0.177 31.899 31.700 0.036 0.000 0.788 10 S N -2.815 112.909 115.700 0.039 0.000 2.556 10 S HA 0.605 5.075 4.470 -0.000 0.000 0.271 10 S C -1.171 173.451 174.600 0.037 0.000 1.135 10 S CA -0.845 57.382 58.200 0.044 0.000 0.858 10 S CB 1.949 65.177 63.200 0.048 0.000 1.114 10 S HN -0.233 nan 8.310 nan 0.000 0.468 11 V N 2.754 122.688 119.914 0.035 0.000 2.569 11 V HA 0.613 4.733 4.120 -0.000 0.000 0.301 11 V C -2.460 173.646 176.094 0.021 0.000 1.044 11 V CA -1.584 60.726 62.300 0.017 0.000 0.874 11 V CB 2.069 33.886 31.823 -0.010 0.000 1.002 11 V HN 0.900 nan 8.190 nan 0.000 0.424 12 P HA 0.588 nan 4.420 nan 0.000 0.281 12 P C -1.172 176.134 177.300 0.010 0.000 1.249 12 P CA -0.427 62.694 63.100 0.035 0.000 0.810 12 P CB 2.703 34.431 31.700 0.046 0.000 1.008 13 V N 1.199 121.118 119.914 0.007 0.000 2.971 13 V HA 0.320 4.440 4.120 -0.000 0.000 0.281 13 V C -0.766 175.315 176.094 -0.023 0.000 1.470 13 V CA -0.368 61.921 62.300 -0.019 0.000 0.966 13 V CB 2.068 33.863 31.823 -0.046 0.000 1.156 13 V HN 0.865 nan 8.190 nan 0.000 0.441 14 T N 4.580 119.117 114.554 -0.029 0.000 2.889 14 T HA 0.680 5.030 4.350 -0.000 0.000 0.291 14 T C -2.722 171.945 174.700 -0.056 0.000 0.995 14 T CA -1.818 60.259 62.100 -0.040 0.000 1.092 14 T CB 1.346 70.198 68.868 -0.028 0.000 0.954 14 T HN 0.561 nan 8.240 nan 0.000 0.506 15 P HA 0.212 nan 4.420 nan 0.000 0.264 15 P C 1.230 178.494 177.300 -0.061 0.000 1.179 15 P CA 1.402 64.460 63.100 -0.070 0.000 0.763 15 P CB 0.067 31.720 31.700 -0.078 0.000 0.806 16 G N 0.961 109.722 108.800 -0.065 0.000 2.253 16 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.251 16 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.251 16 G C 0.207 175.067 174.900 -0.067 0.000 0.998 16 G CA -0.210 44.853 45.100 -0.061 0.000 0.621 16 G HN 0.521 nan 8.290 nan 0.000 0.524 17 E N 0.804 120.963 120.200 -0.069 0.000 2.280 17 E HA 0.649 4.999 4.350 -0.000 0.000 0.264 17 E C 0.157 176.700 176.600 -0.095 0.000 1.064 17 E CA -0.191 56.167 56.400 -0.071 0.000 0.900 17 E CB 1.308 30.974 29.700 -0.058 0.000 1.123 17 E HN 0.202 nan 8.360 nan 0.000 0.418 18 S N -0.075 115.567 115.700 -0.096 0.000 2.672 18 S HA 0.545 5.015 4.470 -0.000 0.000 0.276 18 S C -0.478 174.048 174.600 -0.124 0.000 1.207 18 S CA -0.701 57.425 58.200 -0.124 0.000 1.002 18 S CB 1.561 64.693 63.200 -0.113 0.000 0.998 18 S HN 0.308 nan 8.310 nan 0.000 0.542 19 V N 1.035 120.854 119.914 -0.158 0.000 3.012 19 V HA 0.652 4.772 4.120 -0.000 0.000 0.307 19 V C -1.392 174.595 176.094 -0.177 0.000 1.166 19 V CA -0.394 61.814 62.300 -0.152 0.000 0.974 19 V CB 2.505 34.228 31.823 -0.166 0.000 1.040 19 V HN 0.805 nan 8.190 nan 0.000 0.428 20 S N 6.265 121.880 115.700 -0.142 0.000 2.596 20 S HA 0.656 5.126 4.470 -0.000 0.000 0.318 20 S C -0.613 173.911 174.600 -0.127 0.000 1.097 20 S CA -0.329 57.787 58.200 -0.140 0.000 1.080 20 S CB 0.949 64.098 63.200 -0.085 0.000 0.991 20 S HN 0.575 nan 8.310 nan 0.000 0.471 21 I N 2.993 123.448 120.570 -0.191 0.000 2.336 21 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 21 I C 0.547 176.688 176.117 0.042 0.000 0.991 21 I CA -0.346 60.886 61.300 -0.114 0.000 1.227 21 I CB 1.554 39.408 38.000 -0.243 0.000 1.366 21 I HN 0.540 nan 8.210 nan 0.000 0.466 22 S N 6.060 121.857 115.700 0.162 0.000 2.608 22 S HA 0.676 5.146 4.470 -0.000 0.000 0.291 22 S C -0.741 174.093 174.600 0.391 0.000 1.146 22 S CA -0.467 57.888 58.200 0.258 0.000 1.043 22 S CB 1.838 65.119 63.200 0.136 0.000 1.037 22 S HN 0.829 nan 8.310 nan 0.000 0.520 23 c N 3.157 121.998 118.600 0.402 0.000 2.985 23 c HA 0.788 5.358 4.570 -0.000 0.000 0.332 23 c C -1.431 172.818 174.090 0.265 0.000 1.164 23 c CA -0.501 56.028 56.329 0.333 0.000 1.347 23 c CB 0.791 43.460 42.510 0.265 0.000 1.764 23 c HN 1.131 nan 8.230 nan 0.000 0.489 24 R N 3.128 123.740 120.500 0.187 0.000 2.574 24 R HA 0.628 4.968 4.340 -0.000 0.000 0.288 24 R C -0.635 175.757 176.300 0.152 0.000 1.004 24 R CA -0.237 55.917 56.100 0.091 0.000 0.895 24 R CB 2.341 32.657 30.300 0.026 0.000 1.191 24 R HN 0.873 nan 8.270 nan 0.000 0.444 25 S N 0.258 116.068 115.700 0.184 0.000 2.578 25 S HA 0.160 4.629 4.470 -0.000 0.000 0.283 25 S C 0.840 175.502 174.600 0.103 0.000 1.195 25 S CA -0.811 57.503 58.200 0.189 0.000 1.050 25 S CB 1.930 65.308 63.200 0.297 0.000 1.012 25 S HN 0.531 nan 8.310 nan 0.000 0.511 26 S N 1.283 117.037 115.700 0.090 0.000 2.399 26 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 26 S C 1.158 175.792 174.600 0.057 0.000 1.022 26 S CA 1.488 59.727 58.200 0.064 0.000 0.983 26 S CB -0.370 62.867 63.200 0.061 0.000 0.803 26 S HN 0.807 nan 8.310 nan 0.000 0.480 27 S N -0.156 115.572 115.700 0.046 0.000 2.699 27 S HA 0.067 4.537 4.470 -0.000 0.000 0.277 27 S C 0.996 175.616 174.600 0.034 0.000 1.062 27 S CA -0.060 58.159 58.200 0.031 0.000 1.116 27 S CB -0.449 62.764 63.200 0.021 0.000 0.977 27 S HN 0.783 nan 8.310 nan 0.000 0.498 28 N N 1.952 120.684 118.700 0.053 0.000 2.571 28 N HA 0.155 4.895 4.740 -0.000 0.000 0.189 28 N C 1.329 176.860 175.510 0.035 0.000 1.154 28 N CA 0.728 53.809 53.050 0.051 0.000 0.907 28 N CB -0.007 38.525 38.487 0.076 0.000 0.977 28 N HN 0.485 nan 8.380 nan 0.000 0.449 29 G N 0.119 108.935 108.800 0.027 0.000 2.199 29 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 29 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 29 G C -0.276 174.596 174.900 -0.047 0.000 0.982 29 G CA -0.151 44.947 45.100 -0.004 0.000 0.632 29 G HN 0.453 nan 8.290 nan 0.000 0.529 30 N N 0.483 119.138 118.700 -0.075 0.000 2.495 30 N HA 0.569 5.308 4.740 -0.000 0.000 0.280 30 N C -0.521 174.811 175.510 -0.297 0.000 1.168 30 N CA 0.252 53.141 53.050 -0.268 0.000 0.978 30 N CB 1.201 39.366 38.487 -0.538 0.000 1.191 30 N HN 0.103 nan 8.380 nan 0.000 0.497 31 T N 1.644 115.962 114.554 -0.392 0.000 2.772 31 T HA 0.257 4.607 4.350 -0.000 0.000 0.288 31 T C -0.317 174.063 174.700 -0.533 0.000 0.994 31 T CA -0.328 61.604 62.100 -0.280 0.000 0.951 31 T CB -0.027 68.760 68.868 -0.136 0.000 0.933 31 T HN 0.237 nan 8.240 nan 0.000 0.447 32 Y N 4.114 124.219 120.300 -0.326 0.000 2.570 32 Y HA 0.367 4.916 4.550 -0.001 0.000 0.336 32 Y C 0.197 175.881 175.900 -0.361 0.000 1.284 32 Y CA -0.727 57.059 58.100 -0.522 0.000 1.761 32 Y CB 0.048 38.066 38.460 -0.738 0.000 1.724 32 Y HN 0.286 nan 8.280 nan 0.000 0.455 33 L N 3.333 124.339 121.223 -0.361 0.000 2.439 33 L HA 0.460 4.800 4.340 -0.000 0.000 0.270 33 L C -1.674 174.941 176.870 -0.425 0.000 0.972 33 L CA -0.841 53.726 54.840 -0.455 0.000 0.836 33 L CB 1.059 42.596 42.059 -0.869 0.000 1.255 33 L HN 0.323 nan 8.230 nan 0.000 0.404 34 Y N 3.178 123.259 120.300 -0.365 0.000 2.453 34 Y HA 0.402 4.952 4.550 -0.000 0.000 0.326 34 Y C -0.761 174.817 175.900 -0.536 0.000 1.186 34 Y CA -0.202 57.639 58.100 -0.433 0.000 1.200 34 Y CB 2.010 40.157 38.460 -0.522 0.000 1.247 34 Y HN 0.576 nan 8.280 nan 0.000 0.482 35 W N 2.819 124.000 121.300 -0.198 0.000 2.781 35 W HA 0.565 5.225 4.660 -0.000 0.000 0.333 35 W C -1.758 174.608 176.519 -0.254 0.000 1.047 35 W CA -0.517 56.791 57.345 -0.060 0.000 1.236 35 W CB 1.244 30.734 29.460 0.050 0.000 1.394 35 W HN 0.225 nan 8.180 nan 0.000 0.466 36 F N 3.517 123.731 119.950 0.439 0.000 2.577 36 F HA 0.617 5.144 4.527 -0.001 0.000 0.318 36 F C -0.526 175.373 175.800 0.166 0.000 1.065 36 F CA -1.370 56.770 58.000 0.234 0.000 0.929 36 F CB 1.457 40.549 39.000 0.153 0.000 1.237 36 F HN -0.032 nan 8.300 nan 0.000 0.468 37 L N 2.458 123.774 121.223 0.156 0.000 2.333 37 L HA 0.522 4.862 4.340 -0.000 0.000 0.280 37 L C -0.967 175.866 176.870 -0.061 0.000 1.004 37 L CA -0.311 54.397 54.840 -0.221 0.000 0.820 37 L CB 1.619 43.429 42.059 -0.415 0.000 1.247 37 L HN 0.712 nan 8.230 nan 0.000 0.416 38 Q N 4.801 124.581 119.800 -0.034 0.000 2.333 38 Q HA 0.525 4.865 4.340 -0.000 0.000 0.268 38 Q C -1.058 174.932 176.000 -0.017 0.000 1.007 38 Q CA -0.686 55.125 55.803 0.013 0.000 0.810 38 Q CB 1.289 30.089 28.738 0.103 0.000 1.264 38 Q HN 0.733 nan 8.270 nan 0.000 0.452 39 R N 3.648 124.132 120.500 -0.027 0.000 2.500 39 R HA 0.415 4.754 4.340 -0.000 0.000 0.277 39 R C -2.372 173.926 176.300 -0.003 0.000 1.026 39 R CA -1.958 54.132 56.100 -0.017 0.000 1.058 39 R CB 0.468 30.756 30.300 -0.021 0.000 1.078 39 R HN 0.487 nan 8.270 nan 0.000 0.509 40 P HA -0.081 nan 4.420 nan 0.000 0.258 40 P C 0.469 177.770 177.300 0.001 0.000 1.172 40 P CA 1.274 64.383 63.100 0.014 0.000 0.762 40 P CB 0.343 32.057 31.700 0.024 0.000 0.764 41 G N 2.019 110.817 108.800 -0.003 0.000 2.179 41 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 41 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 41 G C 0.003 174.888 174.900 -0.025 0.000 0.977 41 G CA -0.216 44.876 45.100 -0.013 0.000 0.641 41 G HN 0.570 nan 8.290 nan 0.000 0.533 42 Q N 0.093 119.874 119.800 -0.031 0.000 2.359 42 Q HA 0.643 4.983 4.340 -0.000 0.000 0.275 42 Q C 0.379 176.340 176.000 -0.065 0.000 1.082 42 Q CA -0.239 55.538 55.803 -0.042 0.000 0.849 42 Q CB 1.811 30.528 28.738 -0.035 0.000 1.377 42 Q HN 0.547 nan 8.270 nan 0.000 0.452 43 S N 0.409 116.062 115.700 -0.077 0.000 2.585 43 S HA 0.377 4.847 4.470 -0.000 0.000 0.273 43 S C -2.379 172.149 174.600 -0.119 0.000 1.339 43 S CA -1.140 56.990 58.200 -0.117 0.000 1.028 43 S CB 0.043 63.176 63.200 -0.111 0.000 0.906 43 S HN 0.278 nan 8.310 nan 0.000 0.528 44 P HA 0.146 nan 4.420 nan 0.000 0.266 44 P C -0.809 176.478 177.300 -0.021 0.000 1.195 44 P CA -0.162 62.846 63.100 -0.152 0.000 0.768 44 P CB 0.288 31.731 31.700 -0.429 0.000 0.838 45 Q N 2.227 122.090 119.800 0.104 0.000 2.312 45 Q HA 0.392 4.732 4.340 -0.000 0.000 0.263 45 Q C -0.994 175.163 176.000 0.261 0.000 0.995 45 Q CA -1.132 54.748 55.803 0.129 0.000 0.853 45 Q CB 1.014 29.764 28.738 0.021 0.000 1.300 45 Q HN 0.281 nan 8.270 nan 0.000 0.448 46 L N 4.884 126.233 121.223 0.211 0.000 2.462 46 L HA 0.049 4.388 4.340 -0.000 0.000 0.272 46 L C -0.447 176.407 176.870 -0.026 0.000 1.166 46 L CA 0.904 55.770 54.840 0.043 0.000 0.880 46 L CB 0.310 42.376 42.059 0.012 0.000 1.142 46 L HN 0.919 nan 8.230 nan 0.000 0.473 47 L N 5.082 126.270 121.223 -0.059 0.000 2.541 47 L HA 0.330 4.669 4.340 -0.000 0.000 0.187 47 L C -0.115 176.783 176.870 0.047 0.000 1.098 47 L CA -0.104 54.703 54.840 -0.056 0.000 0.846 47 L CB 0.122 42.160 42.059 -0.035 0.000 1.151 47 L HN 0.426 nan 8.230 nan 0.000 0.492 48 I N -0.147 120.500 120.570 0.129 0.000 2.582 48 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 48 I C -1.103 175.127 176.117 0.187 0.000 1.066 48 I CA -0.666 60.737 61.300 0.172 0.000 1.053 48 I CB 1.705 39.860 38.000 0.258 0.000 1.241 48 I HN 0.042 nan 8.210 nan 0.000 0.421 49 Y N 2.470 122.744 120.300 -0.043 0.000 2.570 49 Y HA 0.682 5.232 4.550 -0.000 0.000 0.345 49 Y C 0.814 176.577 175.900 -0.228 0.000 1.014 49 Y CA -1.920 56.062 58.100 -0.197 0.000 1.063 49 Y CB 1.069 39.445 38.460 -0.139 0.000 1.272 49 Y HN 0.705 nan 8.280 nan 0.000 0.477 50 R N 3.341 123.655 120.500 -0.309 0.000 3.531 50 R HA -0.308 4.032 4.340 -0.000 0.000 0.280 50 R C 0.662 176.769 176.300 -0.322 0.000 1.130 50 R CA 1.006 56.873 56.100 -0.389 0.000 0.757 50 R CB -1.165 28.902 30.300 -0.388 0.000 1.218 50 R HN 1.216 nan 8.270 nan 0.000 0.454 51 M N -2.218 117.220 119.600 -0.269 0.000 2.820 51 M HA -0.387 4.093 4.480 -0.000 0.000 0.153 51 M C 0.104 176.401 176.300 -0.005 0.000 0.690 51 M CA 2.738 57.956 55.300 -0.136 0.000 0.582 51 M CB -1.300 31.226 32.600 -0.123 0.000 2.135 51 M HN 0.670 nan 8.290 nan 0.000 0.263 52 S N -2.330 113.301 115.700 -0.116 0.000 2.733 52 S HA 0.292 4.762 4.470 -0.000 0.000 0.270 52 S C -0.041 174.447 174.600 -0.186 0.000 1.062 52 S CA -0.216 57.932 58.200 -0.088 0.000 1.256 52 S CB 0.142 63.306 63.200 -0.061 0.000 1.187 52 S HN 0.530 nan 8.310 nan 0.000 0.666 53 N N 2.269 120.726 118.700 -0.404 0.000 2.520 53 N HA 0.492 5.232 4.740 -0.000 0.000 0.273 53 N C -0.959 174.338 175.510 -0.355 0.000 1.155 53 N CA -0.369 52.347 53.050 -0.555 0.000 0.967 53 N CB 0.842 38.574 38.487 -1.259 0.000 1.092 53 N HN 0.310 nan 8.380 nan 0.000 0.457 54 L N 2.148 123.297 121.223 -0.123 0.000 2.305 54 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 54 L C 0.104 177.069 176.870 0.158 0.000 1.085 54 L CA -0.403 54.455 54.840 0.030 0.000 0.813 54 L CB 0.356 42.438 42.059 0.039 0.000 1.157 54 L HN 0.650 nan 8.230 nan 0.000 0.436 55 A N 3.463 126.405 122.820 0.203 0.000 2.366 55 A HA 0.491 4.811 4.320 -0.000 0.000 0.249 55 A C 0.348 177.995 177.584 0.105 0.000 1.084 55 A CA 0.104 52.266 52.037 0.208 0.000 0.794 55 A CB -0.045 19.026 19.000 0.118 0.000 1.034 55 A HN 0.935 nan 8.150 nan 0.000 0.491 56 S N 0.630 116.377 115.700 0.079 0.000 2.560 56 S HA 0.449 4.919 4.470 -0.000 0.000 0.284 56 S C 1.230 175.846 174.600 0.028 0.000 1.327 56 S CA 0.351 58.579 58.200 0.048 0.000 1.055 56 S CB 0.662 63.881 63.200 0.032 0.000 0.868 56 S HN 2.593 nan 8.310 nan 0.000 0.506 57 G N 1.378 110.194 108.800 0.027 0.000 2.383 57 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.229 57 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.229 57 G C 0.121 175.032 174.900 0.019 0.000 1.089 57 G CA -0.130 44.981 45.100 0.017 0.000 0.640 57 G HN 1.454 nan 8.290 nan 0.000 0.510 58 V N 4.890 124.809 119.914 0.008 0.000 2.485 58 V HA 0.359 4.479 4.120 -0.000 0.000 0.287 58 V C -0.819 175.333 176.094 0.096 0.000 1.022 58 V CA -0.469 61.826 62.300 -0.008 0.000 1.067 58 V CB 0.720 32.504 31.823 -0.066 0.000 0.967 58 V HN 0.461 nan 8.190 nan 0.000 0.479 59 P HA 0.092 nan 4.420 nan 0.000 0.269 59 P C 0.367 177.796 177.300 0.215 0.000 1.209 59 P CA -0.210 63.010 63.100 0.201 0.000 0.776 59 P CB 0.885 32.724 31.700 0.232 0.000 0.876 60 D N 2.509 122.975 120.400 0.109 0.000 2.239 60 D HA -0.186 4.454 4.640 -0.000 0.000 0.202 60 D C 1.770 178.095 176.300 0.041 0.000 0.993 60 D CA 1.287 55.328 54.000 0.068 0.000 0.874 60 D CB 0.007 40.824 40.800 0.029 0.000 0.922 60 D HN 0.501 nan 8.370 nan 0.000 0.464 61 R N -0.270 120.235 120.500 0.009 0.000 2.139 61 R HA -0.096 4.244 4.340 -0.000 0.000 0.243 61 R C 0.606 176.766 176.300 -0.233 0.000 1.145 61 R CA 0.526 56.536 56.100 -0.150 0.000 0.976 61 R CB -0.190 29.955 30.300 -0.259 0.000 0.866 61 R HN 0.134 nan 8.270 nan 0.000 0.449 62 F N 0.513 120.439 119.950 -0.040 0.000 2.396 62 F HA 0.191 4.717 4.527 -0.000 0.000 0.343 62 F C 0.576 176.334 175.800 -0.071 0.000 1.104 62 F CA -0.288 57.675 58.000 -0.062 0.000 1.161 62 F CB 1.505 40.490 39.000 -0.024 0.000 1.146 62 F HN -0.105 nan 8.300 nan 0.000 0.522 63 S N 1.328 117.063 115.700 0.058 0.000 2.537 63 S HA 0.850 5.319 4.470 -0.000 0.000 0.271 63 S C -0.826 173.743 174.600 -0.051 0.000 1.148 63 S CA -0.811 57.393 58.200 0.005 0.000 0.868 63 S CB 1.496 64.684 63.200 -0.021 0.000 1.115 63 S HN 0.948 nan 8.310 nan 0.000 0.461 64 G N 0.403 109.194 108.800 -0.015 0.000 2.473 64 G HA2 0.812 4.772 3.960 -0.000 0.000 0.321 64 G HA3 0.812 4.772 3.960 -0.000 0.000 0.321 64 G C -0.557 174.390 174.900 0.078 0.000 1.200 64 G CA -0.351 44.764 45.100 0.025 0.000 0.963 64 G HN 1.814 nan 8.290 nan 0.000 0.483 65 S N -1.013 114.779 115.700 0.155 0.000 2.636 65 S HA 0.940 5.410 4.470 -0.000 0.000 0.268 65 S C -0.336 174.406 174.600 0.236 0.000 1.159 65 S CA 0.036 58.321 58.200 0.140 0.000 0.815 65 S CB 1.621 64.858 63.200 0.062 0.000 1.130 65 S HN 2.480 nan 8.310 nan 0.000 0.471 66 G N 0.283 109.184 108.800 0.169 0.000 2.339 66 G HA2 0.495 4.455 3.960 -0.000 0.000 0.302 66 G HA3 0.495 4.455 3.960 -0.000 0.000 0.302 66 G C -0.263 174.671 174.900 0.056 0.000 1.425 66 G CA 0.095 45.273 45.100 0.129 0.000 0.899 66 G HN 1.697 nan 8.290 nan 0.000 0.619 67 S N -0.761 114.893 115.700 -0.077 0.000 2.354 67 S HA 0.651 5.121 4.470 -0.000 0.000 0.209 67 S C 1.922 176.505 174.600 -0.028 0.000 1.248 67 S CA 1.016 59.180 58.200 -0.059 0.000 1.211 67 S CB 0.282 63.421 63.200 -0.102 0.000 0.896 67 S HN 1.926 nan 8.310 nan 0.000 0.447 68 G N -0.090 108.678 108.800 -0.054 0.000 2.595 68 G HA2 0.188 4.147 3.960 -0.000 0.000 0.213 68 G HA3 0.188 4.147 3.960 -0.000 0.000 0.213 68 G C 1.129 176.025 174.900 -0.008 0.000 1.141 68 G CA 0.864 45.985 45.100 0.035 0.000 0.806 68 G HN 0.907 nan 8.290 nan 0.000 0.530 69 T N -3.476 110.922 114.554 -0.260 0.000 3.058 69 T HA 0.635 4.984 4.350 -0.000 0.000 0.278 69 T C 0.370 174.638 174.700 -0.720 0.000 0.974 69 T CA 0.512 62.408 62.100 -0.339 0.000 0.893 69 T CB 0.920 69.723 68.868 -0.108 0.000 1.138 69 T HN 0.466 nan 8.240 nan 0.000 0.529 70 A N 1.264 123.502 122.820 -0.970 0.000 2.375 70 A HA 0.755 5.074 4.320 -0.000 0.000 0.291 70 A C -1.162 175.948 177.584 -0.790 0.000 1.160 70 A CA -0.758 50.863 52.037 -0.694 0.000 0.747 70 A CB 0.710 19.538 19.000 -0.286 0.000 1.170 70 A HN 0.332 nan 8.150 nan 0.000 0.458 71 F N 0.482 120.517 119.950 0.143 0.000 2.556 71 F HA 0.804 5.331 4.527 -0.000 0.000 0.327 71 F C 0.633 176.630 175.800 0.329 0.000 1.059 71 F CA -0.633 57.508 58.000 0.236 0.000 0.953 71 F CB 2.530 41.693 39.000 0.272 0.000 1.227 71 F HN 0.334 nan 8.300 nan 0.000 0.478 72 T N 2.871 117.700 114.554 0.459 0.000 2.991 72 T HA 0.447 4.797 4.350 -0.000 0.000 0.303 72 T C -1.592 173.077 174.700 -0.051 0.000 1.015 72 T CA -0.415 61.805 62.100 0.200 0.000 1.007 72 T CB 1.458 70.367 68.868 0.067 0.000 1.034 72 T HN 0.470 nan 8.240 nan 0.000 0.446 73 L N 4.149 125.068 121.223 -0.507 0.000 2.282 73 L HA 0.669 5.009 4.340 -0.000 0.000 0.288 73 L C -0.360 176.231 176.870 -0.466 0.000 1.033 73 L CA -0.139 54.180 54.840 -0.870 0.000 0.807 73 L CB 0.544 41.523 42.059 -1.800 0.000 1.209 73 L HN 0.530 nan 8.230 nan 0.000 0.423 74 R N 6.065 126.379 120.500 -0.310 0.000 2.480 74 R HA 0.621 4.960 4.340 -0.000 0.000 0.306 74 R C -1.246 174.882 176.300 -0.287 0.000 0.958 74 R CA -0.630 55.318 56.100 -0.253 0.000 0.861 74 R CB 1.752 31.950 30.300 -0.169 0.000 1.171 74 R HN 0.642 nan 8.270 nan 0.000 0.445 75 I N 2.382 122.737 120.570 -0.359 0.000 2.390 75 I HA 0.204 4.374 4.170 -0.000 0.000 0.283 75 I C 0.317 176.219 176.117 -0.359 0.000 1.016 75 I CA -0.651 60.336 61.300 -0.522 0.000 1.151 75 I CB 1.662 39.274 38.000 -0.647 0.000 1.293 75 I HN 0.543 nan 8.210 nan 0.000 0.458 76 S N 5.407 120.922 115.700 -0.309 0.000 2.562 76 S HA 0.489 4.959 4.470 -0.000 0.000 0.275 76 S C 0.467 174.949 174.600 -0.197 0.000 1.281 76 S CA -0.681 57.396 58.200 -0.204 0.000 1.045 76 S CB 1.084 64.193 63.200 -0.151 0.000 0.962 76 S HN 0.748 nan 8.310 nan 0.000 0.503 77 R N 0.261 120.674 120.500 -0.144 0.000 3.205 77 R HA -0.105 4.235 4.340 -0.000 0.000 0.249 77 R C -0.595 175.622 176.300 -0.138 0.000 0.937 77 R CA 0.360 56.389 56.100 -0.118 0.000 0.641 77 R CB -2.393 27.850 30.300 -0.095 0.000 1.114 77 R HN 0.591 nan 8.270 nan 0.000 0.451 78 V N 1.402 121.226 119.914 -0.151 0.000 2.644 78 V HA -0.106 4.014 4.120 -0.000 0.000 0.305 78 V C 1.274 177.313 176.094 -0.092 0.000 1.053 78 V CA 0.979 63.191 62.300 -0.148 0.000 1.186 78 V CB 0.533 32.279 31.823 -0.127 0.000 0.895 78 V HN 0.313 nan 8.190 nan 0.000 0.490 79 E N 2.751 122.912 120.200 -0.064 0.000 2.264 79 E HA 0.611 4.961 4.350 -0.000 0.000 0.260 79 E C 0.988 177.580 176.600 -0.013 0.000 0.961 79 E CA -0.364 56.017 56.400 -0.032 0.000 0.834 79 E CB 1.610 31.303 29.700 -0.010 0.000 1.230 79 E HN 0.592 nan 8.360 nan 0.000 0.412 80 A N 0.843 123.649 122.820 -0.024 0.000 1.972 80 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 80 A C 1.913 179.498 177.584 0.002 0.000 1.169 80 A CA 1.694 53.713 52.037 -0.030 0.000 0.635 80 A CB -0.466 18.502 19.000 -0.053 0.000 0.810 80 A HN 0.774 nan 8.150 nan 0.000 0.446 81 E N 0.145 120.359 120.200 0.023 0.000 2.204 81 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 81 E C 0.360 177.021 176.600 0.103 0.000 0.990 81 E CA 1.330 57.760 56.400 0.050 0.000 0.821 81 E CB -0.176 29.559 29.700 0.060 0.000 0.750 81 E HN 0.559 nan 8.360 nan 0.000 0.477 82 D N 0.606 121.094 120.400 0.146 0.000 2.363 82 D HA -0.024 4.616 4.640 -0.000 0.000 0.226 82 D C 0.550 177.010 176.300 0.267 0.000 1.020 82 D CA 0.086 54.251 54.000 0.274 0.000 0.892 82 D CB 0.161 41.121 40.800 0.268 0.000 0.900 82 D HN 0.027 nan 8.370 nan 0.000 0.531 83 V N -0.064 119.936 119.914 0.143 0.000 2.843 83 V HA 0.498 4.618 4.120 -0.000 0.000 0.305 83 V C 0.751 176.913 176.094 0.113 0.000 1.065 83 V CA 1.145 63.524 62.300 0.131 0.000 1.116 83 V CB 0.817 32.667 31.823 0.045 0.000 0.968 83 V HN 0.456 nan 8.190 nan 0.000 0.487 84 G N 4.149 113.029 108.800 0.133 0.000 2.339 84 G HA2 0.199 4.158 3.960 -0.000 0.000 0.275 84 G HA3 0.199 4.158 3.960 -0.000 0.000 0.275 84 G C -1.420 173.521 174.900 0.069 0.000 1.323 84 G CA -0.169 44.960 45.100 0.047 0.000 0.927 84 G HN 1.122 nan 8.290 nan 0.000 0.486 85 V N 0.831 120.726 119.914 -0.033 0.000 2.384 85 V HA 0.594 4.714 4.120 -0.000 0.000 0.287 85 V C -1.024 174.985 176.094 -0.141 0.000 1.020 85 V CA -0.657 61.618 62.300 -0.042 0.000 0.850 85 V CB 1.015 32.792 31.823 -0.076 0.000 0.987 85 V HN 0.570 nan 8.190 nan 0.000 0.436 86 Y N 4.273 124.547 120.300 -0.044 0.000 2.320 86 Y HA 0.643 5.192 4.550 -0.000 0.000 0.334 86 Y C -0.348 175.613 175.900 0.102 0.000 1.055 86 Y CA -0.592 57.600 58.100 0.153 0.000 1.143 86 Y CB 1.185 39.781 38.460 0.228 0.000 1.193 86 Y HN 0.534 nan 8.280 nan 0.000 0.477 87 Y N 1.511 122.121 120.300 0.517 0.000 2.446 87 Y HA 0.567 5.116 4.550 -0.000 0.000 0.345 87 Y C -0.122 176.013 175.900 0.392 0.000 0.984 87 Y CA -1.391 56.967 58.100 0.428 0.000 1.058 87 Y CB 1.525 40.189 38.460 0.340 0.000 1.220 87 Y HN 0.711 nan 8.280 nan 0.000 0.455 88 c N 2.574 121.334 118.600 0.267 0.000 2.435 88 c HA 0.922 5.492 4.570 -0.000 0.000 0.333 88 c C -0.855 173.263 174.090 0.047 0.000 1.202 88 c CA -1.078 55.103 56.329 -0.246 0.000 1.830 88 c CB 0.548 42.579 42.510 -0.799 0.000 2.326 88 c HN 0.843 nan 8.230 nan 0.000 0.507 89 L N 2.983 124.170 121.223 -0.060 0.000 2.431 89 L HA 0.672 5.012 4.340 -0.000 0.000 0.266 89 L C -0.645 176.146 176.870 -0.133 0.000 0.978 89 L CA -0.176 54.577 54.840 -0.145 0.000 0.822 89 L CB 2.093 44.010 42.059 -0.235 0.000 1.310 89 L HN 0.967 nan 8.230 nan 0.000 0.409 90 Q N 1.853 121.575 119.800 -0.129 0.000 2.256 90 Q HA 0.474 4.814 4.340 -0.000 0.000 0.257 90 Q C -0.647 175.349 176.000 -0.006 0.000 0.936 90 Q CA 0.151 55.925 55.803 -0.048 0.000 0.903 90 Q CB 1.128 29.847 28.738 -0.031 0.000 1.263 90 Q HN 0.802 nan 8.270 nan 0.000 0.440 91 H N 1.393 120.331 119.070 -0.221 0.000 2.575 91 H HA 0.306 4.862 4.556 -0.000 0.000 0.256 91 H C 0.331 175.520 175.328 -0.231 0.000 1.162 91 H CA -0.438 55.330 56.048 -0.467 0.000 0.969 91 H CB 0.353 29.656 29.762 -0.765 0.000 1.796 91 H HN 0.561 nan 8.280 nan 0.000 0.607 92 L N 0.596 121.724 121.223 -0.157 0.000 2.109 92 L HA 0.184 4.524 4.340 -0.000 0.000 0.207 92 L C -0.065 176.701 176.870 -0.174 0.000 1.086 92 L CA 1.374 56.049 54.840 -0.274 0.000 0.760 92 L CB 0.247 42.249 42.059 -0.096 0.000 0.910 92 L HN 0.381 nan 8.230 nan 0.000 0.437 93 E N -2.291 117.892 120.200 -0.028 0.000 2.390 93 E HA 0.263 4.612 4.350 -0.000 0.000 0.277 93 E C -1.631 174.930 176.600 -0.066 0.000 0.939 93 E CA -0.845 55.532 56.400 -0.037 0.000 0.769 93 E CB 1.025 30.726 29.700 0.002 0.000 1.251 93 E HN -0.120 nan 8.360 nan 0.000 0.450 94 Y N 1.770 122.011 120.300 -0.098 0.000 2.309 94 Y HA 0.231 4.780 4.550 -0.000 0.000 0.327 94 Y C -1.603 174.220 175.900 -0.128 0.000 1.172 94 Y CA -1.566 56.363 58.100 -0.285 0.000 1.280 94 Y CB 0.350 38.606 38.460 -0.340 0.000 1.234 94 Y HN 0.275 nan 8.280 nan 0.000 0.512 95 P HA 0.164 nan 4.420 nan 0.000 0.279 95 P C -0.961 176.352 177.300 0.023 0.000 1.239 95 P CA -0.322 62.778 63.100 0.001 0.000 0.789 95 P CB 0.678 32.397 31.700 0.032 0.000 0.933 96 F N 1.144 121.103 119.950 0.015 0.000 2.506 96 F HA 0.271 4.797 4.527 -0.001 0.000 0.351 96 F C 1.486 177.237 175.800 -0.081 0.000 1.136 96 F CA 0.216 58.157 58.000 -0.097 0.000 1.298 96 F CB -0.129 38.783 39.000 -0.146 0.000 1.145 96 F HN 0.284 nan 8.300 nan 0.000 0.593 97 T N -0.015 114.579 114.554 0.066 0.000 2.933 97 T HA 0.695 5.045 4.350 -0.000 0.000 0.305 97 T C -0.950 173.720 174.700 -0.050 0.000 1.092 97 T CA -0.823 61.309 62.100 0.053 0.000 1.008 97 T CB 1.139 70.066 68.868 0.099 0.000 1.102 97 T HN 0.172 nan 8.240 nan 0.000 0.469 98 F N 0.773 120.777 119.950 0.090 0.000 2.440 98 F HA 0.702 5.228 4.527 -0.001 0.000 0.328 98 F C 1.349 177.228 175.800 0.131 0.000 1.070 98 F CA -0.451 57.608 58.000 0.097 0.000 1.011 98 F CB 1.467 40.498 39.000 0.052 0.000 1.226 98 F HN 0.981 nan 8.300 nan 0.000 0.491 99 G N 0.015 109.048 108.800 0.389 0.000 2.599 99 G HA2 0.411 4.370 3.960 -0.000 0.000 0.264 99 G HA3 0.411 4.370 3.960 -0.000 0.000 0.264 99 G C 0.515 175.621 174.900 0.343 0.000 1.200 99 G CA -0.217 45.055 45.100 0.287 0.000 0.896 99 G HN 0.891 nan 8.290 nan 0.000 0.536 100 A N -0.656 122.303 122.820 0.232 0.000 2.239 100 A HA 0.500 4.820 4.320 -0.000 0.000 0.209 100 A C 1.487 179.158 177.584 0.144 0.000 1.171 100 A CA 1.347 53.507 52.037 0.204 0.000 0.768 100 A CB -0.981 18.098 19.000 0.132 0.000 0.790 100 A HN 2.561 nan 8.150 nan 0.000 0.478 101 G N -2.242 106.570 108.800 0.020 0.000 2.785 101 G HA2 0.075 4.035 3.960 -0.000 0.000 0.686 101 G HA3 0.075 4.035 3.960 -0.000 0.000 0.686 101 G C -0.478 174.315 174.900 -0.178 0.000 1.155 101 G CA -0.295 44.508 45.100 -0.496 0.000 0.760 101 G HN 0.646 nan 8.290 nan 0.000 0.624 102 T N 2.620 117.105 114.554 -0.116 0.000 2.847 102 T HA 0.463 4.813 4.350 -0.000 0.000 0.291 102 T C 0.274 175.027 174.700 0.088 0.000 0.998 102 T CA -0.599 61.525 62.100 0.039 0.000 0.967 102 T CB 1.403 70.343 68.868 0.119 0.000 0.954 102 T HN 0.682 nan 8.240 nan 0.000 0.441 103 K N 3.259 123.698 120.400 0.064 0.000 2.312 103 K HA 0.363 4.682 4.320 -0.000 0.000 0.287 103 K C -0.576 176.095 176.600 0.119 0.000 1.062 103 K CA -0.735 55.611 56.287 0.098 0.000 0.934 103 K CB 0.429 32.970 32.500 0.070 0.000 1.027 103 K HN 0.303 nan 8.250 nan 0.000 0.478 104 L N 5.137 126.465 121.223 0.174 0.000 2.260 104 L HA 0.214 4.554 4.340 -0.000 0.000 0.289 104 L C -0.928 176.009 176.870 0.112 0.000 1.057 104 L CA 0.337 55.255 54.840 0.131 0.000 0.811 104 L CB 0.832 43.008 42.059 0.195 0.000 1.184 104 L HN 0.596 nan 8.230 nan 0.000 0.429 105 E N 6.266 126.520 120.200 0.090 0.000 2.129 105 E HA 0.301 4.650 4.350 -0.000 0.000 0.268 105 E C -1.057 175.592 176.600 0.082 0.000 0.900 105 E CA -0.818 55.651 56.400 0.114 0.000 0.755 105 E CB 1.616 31.404 29.700 0.147 0.000 1.117 105 E HN 0.416 nan 8.360 nan 0.000 0.410 106 L N 3.765 125.018 121.223 0.050 0.000 2.363 106 L HA 0.146 4.486 4.340 -0.000 0.000 0.286 106 L C 0.397 177.240 176.870 -0.045 0.000 1.106 106 L CA 0.177 55.006 54.840 -0.019 0.000 0.859 106 L CB -0.168 41.846 42.059 -0.075 0.000 1.223 106 L HN 0.422 nan 8.230 nan 0.000 0.446 107 K N 5.054 125.453 120.400 -0.003 0.000 2.083 107 K HA 0.107 4.427 4.320 -0.000 0.000 0.246 107 K C 0.657 177.177 176.600 -0.134 0.000 1.160 107 K CA -0.230 56.075 56.287 0.031 0.000 1.060 107 K CB 0.170 32.731 32.500 0.102 0.000 1.417 107 K HN 0.565 nan 8.250 nan 0.000 0.329 108 R N 0.220 120.436 120.500 -0.473 0.000 2.611 108 R HA 0.499 4.839 4.340 -0.000 0.000 0.243 108 R C -0.063 176.088 176.300 -0.250 0.000 1.260 108 R CA -0.750 55.109 56.100 -0.401 0.000 1.095 108 R CB 0.234 30.246 30.300 -0.481 0.000 1.259 108 R HN 0.185 nan 8.270 nan 0.000 0.575 109 A N 1.008 123.756 122.820 -0.120 0.000 2.425 109 A HA 0.154 4.474 4.320 -0.000 0.000 0.249 109 A C -0.712 176.981 177.584 0.181 0.000 1.084 109 A CA -0.532 51.528 52.037 0.038 0.000 0.781 109 A CB -0.046 18.971 19.000 0.027 0.000 1.019 109 A HN 0.690 nan 8.150 nan 0.000 0.490 110 D N 0.477 121.043 120.400 0.276 0.000 2.449 110 D HA 0.462 5.101 4.640 -0.000 0.000 0.236 110 D C 0.229 176.710 176.300 0.301 0.000 1.149 110 D CA 1.554 55.779 54.000 0.376 0.000 0.878 110 D CB 0.930 41.881 40.800 0.252 0.000 1.198 110 D HN 0.813 nan 8.370 nan 0.000 0.446 111 A N 0.506 123.549 122.820 0.373 0.000 2.574 111 A HA 0.722 5.042 4.320 -0.000 0.000 0.297 111 A C -0.976 176.772 177.584 0.274 0.000 1.062 111 A CA -0.592 51.605 52.037 0.268 0.000 0.686 111 A CB 1.476 20.606 19.000 0.215 0.000 1.285 111 A HN 0.542 nan 8.150 nan 0.000 0.403 112 A N 2.380 125.311 122.820 0.185 0.000 2.316 112 A HA 0.830 5.149 4.320 -0.000 0.000 0.284 112 A C -2.325 175.309 177.584 0.083 0.000 1.115 112 A CA -1.565 50.547 52.037 0.124 0.000 0.812 112 A CB -0.047 19.018 19.000 0.108 0.000 1.064 112 A HN 0.616 nan 8.150 nan 0.000 0.489 113 P HA 0.242 nan 4.420 nan 0.000 0.274 113 P C -0.591 176.749 177.300 0.067 0.000 1.237 113 P CA 0.022 63.169 63.100 0.079 0.000 0.793 113 P CB 0.828 32.480 31.700 -0.081 0.000 0.977 114 T N 1.383 115.997 114.554 0.100 0.000 2.770 114 T HA 0.317 4.667 4.350 -0.000 0.000 0.297 114 T C 0.036 174.792 174.700 0.093 0.000 0.997 114 T CA -0.359 61.788 62.100 0.079 0.000 0.949 114 T CB 0.393 69.309 68.868 0.081 0.000 0.941 114 T HN 0.083 nan 8.240 nan 0.000 0.457 115 V N 3.442 123.390 119.914 0.057 0.000 2.481 115 V HA 0.643 4.762 4.120 -0.000 0.000 0.286 115 V C 0.155 176.286 176.094 0.062 0.000 1.042 115 V CA -0.567 61.765 62.300 0.052 0.000 0.928 115 V CB 1.651 33.462 31.823 -0.020 0.000 0.986 115 V HN 0.927 nan 8.190 nan 0.000 0.462 116 S N 4.493 120.260 115.700 0.112 0.000 2.575 116 S HA 0.634 5.104 4.470 -0.000 0.000 0.278 116 S C -0.736 173.833 174.600 -0.050 0.000 1.139 116 S CA -0.386 57.837 58.200 0.037 0.000 0.954 116 S CB 1.833 65.185 63.200 0.255 0.000 1.054 116 S HN 0.681 nan 8.310 nan 0.000 0.483 117 I N 2.902 123.294 120.570 -0.297 0.000 2.493 117 I HA 0.658 4.828 4.170 -0.000 0.000 0.298 117 I C -1.841 173.941 176.117 -0.557 0.000 0.998 117 I CA -1.026 60.171 61.300 -0.172 0.000 1.137 117 I CB 0.835 38.892 38.000 0.095 0.000 1.310 117 I HN 0.546 nan 8.210 nan 0.000 0.445 118 F N 7.109 127.051 119.950 -0.013 0.000 2.507 118 F HA 0.556 5.083 4.527 -0.000 0.000 0.328 118 F C -2.327 173.326 175.800 -0.245 0.000 1.136 118 F CA -2.311 55.601 58.000 -0.147 0.000 0.930 118 F CB 1.249 40.163 39.000 -0.143 0.000 1.166 118 F HN 0.252 nan 8.300 nan 0.000 0.436 119 P HA 0.247 nan 4.420 nan 0.000 0.274 119 P C -2.586 174.532 177.300 -0.302 0.000 1.256 119 P CA -1.247 61.487 63.100 -0.610 0.000 0.795 119 P CB 0.189 31.337 31.700 -0.921 0.000 1.038 120 P HA 0.050 nan 4.420 nan 0.000 0.269 120 P C -0.250 176.924 177.300 -0.211 0.000 1.209 120 P CA 0.103 62.994 63.100 -0.349 0.000 0.776 120 P CB 0.173 31.512 31.700 -0.601 0.000 0.876 121 S N 0.526 116.140 115.700 -0.145 0.000 2.592 121 S HA 0.109 4.578 4.470 -0.000 0.000 0.271 121 S C 1.464 176.019 174.600 -0.074 0.000 1.326 121 S CA 0.148 58.295 58.200 -0.088 0.000 1.024 121 S CB 0.508 63.669 63.200 -0.066 0.000 0.921 121 S HN 0.485 nan 8.310 nan 0.000 0.527 122 S N 1.779 117.452 115.700 -0.045 0.000 2.370 122 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 122 S C 1.380 175.964 174.600 -0.027 0.000 1.033 122 S CA 1.414 59.599 58.200 -0.025 0.000 1.011 122 S CB -0.888 62.305 63.200 -0.012 0.000 0.852 122 S HN 0.806 nan 8.310 nan 0.000 0.457 123 E N 1.610 121.791 120.200 -0.030 0.000 2.021 123 E HA -0.209 4.140 4.350 -0.000 0.000 0.200 123 E C 2.330 178.908 176.600 -0.036 0.000 1.015 123 E CA 1.724 58.107 56.400 -0.028 0.000 0.824 123 E CB -0.496 29.187 29.700 -0.028 0.000 0.762 123 E HN 0.776 nan 8.360 nan 0.000 0.454 124 Q N 0.384 120.153 119.800 -0.052 0.000 2.135 124 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 124 Q C 2.096 178.062 176.000 -0.058 0.000 0.981 124 Q CA 1.159 56.925 55.803 -0.061 0.000 0.856 124 Q CB -0.199 28.487 28.738 -0.087 0.000 0.902 124 Q HN 0.315 nan 8.270 nan 0.000 0.425 125 L N 0.298 121.484 121.223 -0.062 0.000 2.351 125 L HA -0.178 4.161 4.340 -0.000 0.000 0.220 125 L C 1.954 178.817 176.870 -0.012 0.000 1.127 125 L CA 1.204 56.021 54.840 -0.038 0.000 0.786 125 L CB -0.279 41.770 42.059 -0.017 0.000 0.914 125 L HN 0.286 nan 8.230 nan 0.000 0.443 126 T N -1.933 112.612 114.554 -0.016 0.000 3.067 126 T HA -0.055 4.295 4.350 -0.000 0.000 0.257 126 T C 1.925 176.619 174.700 -0.009 0.000 1.105 126 T CA 1.075 63.170 62.100 -0.008 0.000 1.104 126 T CB 0.073 68.936 68.868 -0.008 0.000 0.925 126 T HN 0.493 nan 8.240 nan 0.000 0.498 127 S N 0.405 116.095 115.700 -0.017 0.000 2.558 127 S HA 0.348 4.818 4.470 -0.000 0.000 0.217 127 S C 1.815 176.408 174.600 -0.013 0.000 0.975 127 S CA 0.595 58.785 58.200 -0.016 0.000 0.912 127 S CB -0.160 63.027 63.200 -0.023 0.000 0.776 127 S HN 0.604 nan 8.310 nan 0.000 0.526 128 G N -0.089 108.705 108.800 -0.010 0.000 2.141 128 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.242 128 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.242 128 G C 0.271 175.165 174.900 -0.010 0.000 0.982 128 G CA -0.212 44.887 45.100 -0.002 0.000 0.662 128 G HN 1.155 nan 8.290 nan 0.000 0.527 129 G N -0.904 107.877 108.800 -0.031 0.000 2.432 129 G HA2 0.896 4.856 3.960 -0.000 0.000 0.331 129 G HA3 0.896 4.856 3.960 -0.000 0.000 0.331 129 G C -0.398 174.445 174.900 -0.094 0.000 1.170 129 G CA -0.020 45.050 45.100 -0.050 0.000 0.943 129 G HN 1.641 nan 8.290 nan 0.000 0.483 130 A N 0.844 123.588 122.820 -0.127 0.000 2.414 130 A HA 0.754 5.074 4.320 -0.000 0.000 0.286 130 A C -0.359 177.071 177.584 -0.258 0.000 1.073 130 A CA -0.482 51.402 52.037 -0.254 0.000 0.727 130 A CB 1.440 20.259 19.000 -0.302 0.000 1.215 130 A HN 0.733 nan 8.150 nan 0.000 0.430 131 S N 0.789 116.325 115.700 -0.273 0.000 2.482 131 S HA 0.658 5.127 4.470 -0.000 0.000 0.303 131 S C -0.435 174.009 174.600 -0.261 0.000 1.091 131 S CA -0.510 57.547 58.200 -0.239 0.000 1.057 131 S CB 1.669 64.768 63.200 -0.168 0.000 1.031 131 S HN 0.678 nan 8.310 nan 0.000 0.485 132 V N 3.471 123.224 119.914 -0.269 0.000 2.417 132 V HA 0.536 4.656 4.120 -0.000 0.000 0.291 132 V C -0.328 175.759 176.094 -0.012 0.000 1.024 132 V CA -0.652 61.570 62.300 -0.130 0.000 0.861 132 V CB 1.560 33.315 31.823 -0.114 0.000 0.985 132 V HN 0.665 nan 8.190 nan 0.000 0.436 133 V N 3.556 123.552 119.914 0.137 0.000 2.581 133 V HA 0.555 4.675 4.120 -0.000 0.000 0.303 133 V C -0.294 175.917 176.094 0.195 0.000 1.041 133 V CA -0.463 61.888 62.300 0.085 0.000 0.907 133 V CB 1.871 33.545 31.823 -0.250 0.000 0.994 133 V HN 1.021 nan 8.190 nan 0.000 0.442 134 c N 5.684 124.319 118.600 0.058 0.000 2.481 134 c HA 0.736 5.306 4.570 -0.000 0.000 0.324 134 c C -1.190 172.825 174.090 -0.125 0.000 1.170 134 c CA -0.656 55.651 56.329 -0.037 0.000 1.361 134 c CB 0.302 42.707 42.510 -0.175 0.000 1.977 134 c HN 0.671 nan 8.230 nan 0.000 0.459 135 F N 6.010 126.068 119.950 0.180 0.000 2.427 135 F HA 0.632 5.159 4.527 -0.000 0.000 0.346 135 F C -0.081 175.758 175.800 0.066 0.000 1.120 135 F CA -0.998 57.068 58.000 0.111 0.000 1.033 135 F CB 1.331 40.423 39.000 0.153 0.000 1.126 135 F HN 0.250 nan 8.300 nan 0.000 0.462 136 L N 5.079 126.446 121.223 0.240 0.000 2.283 136 L HA 0.388 4.728 4.340 -0.000 0.000 0.281 136 L C -0.430 176.636 176.870 0.327 0.000 1.033 136 L CA -0.428 54.511 54.840 0.166 0.000 0.848 136 L CB 0.042 42.098 42.059 -0.005 0.000 1.226 136 L HN 0.414 nan 8.230 nan 0.000 0.429 137 N N 2.319 121.174 118.700 0.258 0.000 2.405 137 N HA 0.331 5.071 4.740 -0.000 0.000 0.299 137 N C -0.287 175.320 175.510 0.161 0.000 1.075 137 N CA -0.763 52.396 53.050 0.183 0.000 0.884 137 N CB 1.018 39.555 38.487 0.083 0.000 1.194 137 N HN 0.363 nan 8.380 nan 0.000 0.491 138 N N -0.073 118.639 118.700 0.021 0.000 2.641 138 N HA -0.216 4.524 4.740 -0.000 0.000 0.267 138 N C -1.253 174.297 175.510 0.067 0.000 1.087 138 N CA 0.674 53.711 53.050 -0.023 0.000 0.731 138 N CB -1.458 37.034 38.487 0.008 0.000 0.886 138 N HN 0.480 nan 8.380 nan 0.000 0.547 139 F N -1.732 118.264 119.950 0.076 0.000 2.654 139 F HA 0.887 5.414 4.527 -0.000 0.000 0.334 139 F C -0.462 175.488 175.800 0.249 0.000 1.078 139 F CA -1.561 56.451 58.000 0.021 0.000 0.986 139 F CB 1.341 40.166 39.000 -0.290 0.000 1.362 139 F HN 0.027 nan 8.300 nan 0.000 0.498 140 Y N 1.211 121.799 120.300 0.481 0.000 2.465 140 Y HA 0.421 4.971 4.550 -0.000 0.000 0.323 140 Y C -2.978 173.282 175.900 0.601 0.000 1.191 140 Y CA -1.959 56.447 58.100 0.510 0.000 1.082 140 Y CB 2.082 40.713 38.460 0.285 0.000 1.334 140 Y HN 0.575 nan 8.280 nan 0.000 0.449 141 P HA 0.050 nan 4.420 nan 0.000 0.275 141 P C -0.007 177.237 177.300 -0.093 0.000 1.270 141 P CA 0.004 62.530 63.100 -0.956 0.000 0.791 141 P CB 1.143 32.489 31.700 -0.590 0.000 1.089 142 K N -0.250 119.932 120.400 -0.363 0.000 2.147 142 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 142 K C -0.211 176.490 176.600 0.167 0.000 1.049 142 K CA 1.165 57.257 56.287 -0.324 0.000 0.936 142 K CB -0.590 31.304 32.500 -1.009 0.000 0.722 142 K HN 0.442 nan 8.250 nan 0.000 0.446 143 D N 0.698 121.119 120.400 0.036 0.000 2.425 143 D HA 0.223 4.863 4.640 -0.000 0.000 0.247 143 D C -0.291 176.128 176.300 0.198 0.000 1.147 143 D CA 0.543 54.583 54.000 0.066 0.000 0.879 143 D CB 1.086 41.858 40.800 -0.046 0.000 1.179 143 D HN 0.179 nan 8.370 nan 0.000 0.456 144 I N 1.210 121.913 120.570 0.222 0.000 2.842 144 I HA 0.247 4.417 4.170 -0.000 0.000 0.296 144 I C -1.867 174.322 176.117 0.120 0.000 1.538 144 I CA -0.729 60.628 61.300 0.095 0.000 0.994 144 I CB 1.753 39.577 38.000 -0.293 0.000 1.372 144 I HN 0.257 nan 8.210 nan 0.000 0.478 145 N N 4.437 123.148 118.700 0.018 0.000 2.238 145 N HA 0.645 5.385 4.740 -0.000 0.000 0.302 145 N C -1.551 173.926 175.510 -0.055 0.000 1.072 145 N CA -0.362 52.702 53.050 0.024 0.000 0.792 145 N CB 2.892 41.392 38.487 0.022 0.000 1.425 145 N HN 0.229 nan 8.380 nan 0.000 0.478 146 V N 1.293 121.176 119.914 -0.052 0.000 2.604 146 V HA 0.469 4.589 4.120 -0.000 0.000 0.305 146 V C -0.031 176.006 176.094 -0.094 0.000 1.043 146 V CA -0.769 61.448 62.300 -0.139 0.000 0.888 146 V CB 2.201 33.910 31.823 -0.189 0.000 0.995 146 V HN 0.541 nan 8.190 nan 0.000 0.429 147 K N 3.112 123.416 120.400 -0.160 0.000 2.426 147 K HA 0.466 4.786 4.320 -0.000 0.000 0.254 147 K C -1.932 174.592 176.600 -0.126 0.000 0.936 147 K CA -0.538 55.710 56.287 -0.065 0.000 0.801 147 K CB 1.657 34.132 32.500 -0.041 0.000 1.139 147 K HN 0.647 nan 8.250 nan 0.000 0.424 148 W N 3.337 124.631 121.300 -0.010 0.000 2.496 148 W HA 0.429 5.089 4.660 -0.000 0.000 0.327 148 W C -0.186 176.313 176.519 -0.033 0.000 1.086 148 W CA -0.501 56.839 57.345 -0.007 0.000 1.222 148 W CB 1.580 31.049 29.460 0.015 0.000 1.304 148 W HN 0.307 nan 8.180 nan 0.000 0.547 149 K N 3.272 123.809 120.400 0.227 0.000 2.426 149 K HA 0.656 4.976 4.320 -0.000 0.000 0.251 149 K C -1.210 175.368 176.600 -0.037 0.000 0.941 149 K CA -0.942 55.377 56.287 0.053 0.000 0.808 149 K CB 2.449 34.936 32.500 -0.021 0.000 1.265 149 K HN 0.333 nan 8.250 nan 0.000 0.432 150 I N 2.343 122.802 120.570 -0.184 0.000 2.439 150 I HA 0.126 4.296 4.170 -0.000 0.000 0.283 150 I C -0.823 175.058 176.117 -0.393 0.000 1.023 150 I CA -0.489 60.544 61.300 -0.445 0.000 1.100 150 I CB 1.715 39.421 38.000 -0.489 0.000 1.238 150 I HN 0.659 nan 8.210 nan 0.000 0.445 151 D N 5.296 125.468 120.400 -0.380 0.000 2.723 151 D HA -0.194 4.446 4.640 -0.000 0.000 0.236 151 D C 1.187 177.396 176.300 -0.153 0.000 1.138 151 D CA 1.757 55.624 54.000 -0.222 0.000 0.676 151 D CB -0.918 39.796 40.800 -0.145 0.000 1.069 151 D HN 1.140 nan 8.370 nan 0.000 0.430 152 G N -1.598 107.115 108.800 -0.145 0.000 2.267 152 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.257 152 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.257 152 G C 0.454 175.306 174.900 -0.080 0.000 0.998 152 G CA 0.574 45.617 45.100 -0.095 0.000 0.620 152 G HN 0.640 nan 8.290 nan 0.000 0.529 153 S N 0.636 116.277 115.700 -0.099 0.000 2.525 153 S HA 0.492 4.962 4.470 -0.000 0.000 0.278 153 S C 0.112 174.678 174.600 -0.057 0.000 1.234 153 S CA -0.468 57.687 58.200 -0.075 0.000 1.058 153 S CB 2.032 65.180 63.200 -0.087 0.000 0.983 153 S HN 0.486 nan 8.310 nan 0.000 0.495 154 E N 1.566 121.752 120.200 -0.024 0.000 2.417 154 E HA 0.053 4.402 4.350 -0.000 0.000 0.261 154 E C -0.127 176.483 176.600 0.017 0.000 1.000 154 E CA -0.272 56.134 56.400 0.010 0.000 0.919 154 E CB 0.436 30.144 29.700 0.014 0.000 0.955 154 E HN 0.293 nan 8.360 nan 0.000 0.455 155 R N 3.414 123.949 120.500 0.058 0.000 2.310 155 R HA 0.121 4.461 4.340 -0.000 0.000 0.324 155 R C -0.030 176.316 176.300 0.076 0.000 0.955 155 R CA 0.040 56.165 56.100 0.042 0.000 0.830 155 R CB 0.726 31.039 30.300 0.022 0.000 1.154 155 R HN 0.610 nan 8.270 nan 0.000 0.458 156 Q N 1.834 121.662 119.800 0.047 0.000 2.391 156 Q HA 0.203 4.543 4.340 -0.000 0.000 0.211 156 Q C -0.306 175.720 176.000 0.043 0.000 0.908 156 Q CA 0.445 56.284 55.803 0.059 0.000 0.920 156 Q CB 0.406 29.170 28.738 0.044 0.000 1.056 156 Q HN 0.579 nan 8.270 nan 0.000 0.523 157 N N -0.280 118.430 118.700 0.016 0.000 2.492 157 N HA 0.444 5.184 4.740 -0.000 0.000 0.289 157 N C 0.148 175.642 175.510 -0.027 0.000 1.133 157 N CA 0.183 53.235 53.050 0.003 0.000 0.961 157 N CB 1.448 39.937 38.487 0.002 0.000 1.186 157 N HN 0.177 nan 8.380 nan 0.000 0.493 158 G N -0.666 108.117 108.800 -0.027 0.000 2.137 158 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.237 158 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.237 158 G C -0.439 174.407 174.900 -0.090 0.000 1.002 158 G CA -0.160 44.905 45.100 -0.057 0.000 0.702 158 G HN 0.390 nan 8.290 nan 0.000 0.515 159 V N 1.158 121.046 119.914 -0.044 0.000 2.427 159 V HA 0.679 4.798 4.120 -0.000 0.000 0.286 159 V C 0.569 176.686 176.094 0.038 0.000 1.034 159 V CA -0.681 61.608 62.300 -0.018 0.000 0.893 159 V CB 1.928 33.800 31.823 0.081 0.000 0.982 159 V HN 0.285 nan 8.190 nan 0.000 0.452 160 L N 5.054 126.303 121.223 0.044 0.000 2.343 160 L HA 0.584 4.923 4.340 -0.000 0.000 0.278 160 L C -0.796 176.127 176.870 0.088 0.000 0.996 160 L CA -0.420 54.460 54.840 0.066 0.000 0.831 160 L CB 1.865 43.947 42.059 0.040 0.000 1.232 160 L HN 0.648 nan 8.230 nan 0.000 0.413 161 N N 1.794 120.560 118.700 0.109 0.000 2.370 161 N HA 0.486 5.225 4.740 -0.000 0.000 0.303 161 N C -1.079 174.500 175.510 0.116 0.000 1.103 161 N CA -0.359 52.722 53.050 0.051 0.000 0.848 161 N CB 2.374 40.865 38.487 0.006 0.000 1.235 161 N HN 0.358 nan 8.380 nan 0.000 0.496 162 S N 0.877 116.592 115.700 0.024 0.000 2.572 162 S HA 0.483 4.953 4.470 -0.000 0.000 0.274 162 S C -1.662 173.026 174.600 0.145 0.000 1.150 162 S CA -0.740 57.573 58.200 0.189 0.000 0.944 162 S CB 0.686 63.977 63.200 0.152 0.000 1.071 162 S HN 0.403 nan 8.310 nan 0.000 0.479 163 W N 3.725 125.105 121.300 0.135 0.000 2.469 163 W HA 0.329 4.988 4.660 -0.001 0.000 0.320 163 W C 0.821 177.424 176.519 0.138 0.000 1.086 163 W CA -0.677 56.762 57.345 0.157 0.000 1.211 163 W CB 1.853 31.400 29.460 0.144 0.000 1.298 163 W HN 0.793 nan 8.180 nan 0.000 0.525 164 T N -0.811 113.944 114.554 0.335 0.000 2.754 164 T HA 0.149 4.499 4.350 -0.000 0.000 0.286 164 T C 0.123 174.988 174.700 0.275 0.000 0.997 164 T CA -0.596 61.632 62.100 0.214 0.000 0.982 164 T CB 1.347 70.273 68.868 0.096 0.000 1.027 164 T HN 0.231 nan 8.240 nan 0.000 0.529 165 D N 0.300 120.795 120.400 0.158 0.000 2.383 165 D HA 0.136 4.775 4.640 -0.000 0.000 0.248 165 D C 0.277 176.571 176.300 -0.011 0.000 1.170 165 D CA -0.328 53.757 54.000 0.142 0.000 0.977 165 D CB 0.662 41.510 40.800 0.080 0.000 1.120 165 D HN 0.648 nan 8.370 nan 0.000 0.481 166 Q N 1.027 120.732 119.800 -0.158 0.000 2.263 166 Q HA -0.071 4.269 4.340 -0.000 0.000 0.289 166 Q C -0.128 175.714 176.000 -0.262 0.000 1.061 166 Q CA 0.264 55.762 55.803 -0.508 0.000 0.927 166 Q CB 0.490 28.986 28.738 -0.403 0.000 1.154 166 Q HN 0.290 nan 8.270 nan 0.000 0.378 167 D N 1.925 122.159 120.400 -0.278 0.000 2.458 167 D HA -0.068 4.572 4.640 -0.000 0.000 0.243 167 D C 0.682 176.910 176.300 -0.119 0.000 1.146 167 D CA 0.479 54.383 54.000 -0.160 0.000 0.877 167 D CB 0.993 41.702 40.800 -0.151 0.000 1.176 167 D HN 0.738 nan 8.370 nan 0.000 0.461 168 S N 3.945 119.600 115.700 -0.075 0.000 2.399 168 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 168 S C 1.449 176.023 174.600 -0.044 0.000 1.022 168 S CA 0.803 58.975 58.200 -0.047 0.000 0.983 168 S CB 0.064 63.248 63.200 -0.027 0.000 0.803 168 S HN 0.552 nan 8.310 nan 0.000 0.480 169 K N 0.937 121.306 120.400 -0.052 0.000 2.242 169 K HA 0.051 4.371 4.320 -0.000 0.000 0.200 169 K C 0.849 177.417 176.600 -0.055 0.000 1.050 169 K CA 1.165 57.426 56.287 -0.044 0.000 0.981 169 K CB 0.049 32.527 32.500 -0.037 0.000 0.795 169 K HN 0.632 nan 8.250 nan 0.000 0.477 170 D N -1.761 118.594 120.400 -0.075 0.000 2.520 170 D HA 0.086 4.726 4.640 -0.000 0.000 0.223 170 D C 0.030 176.257 176.300 -0.123 0.000 1.186 170 D CA -0.104 53.847 54.000 -0.082 0.000 0.821 170 D CB 0.586 41.348 40.800 -0.063 0.000 1.072 170 D HN -0.149 nan 8.370 nan 0.000 0.518 171 S N -0.868 114.741 115.700 -0.152 0.000 2.981 171 S HA -0.214 4.256 4.470 -0.000 0.000 0.274 171 S C 0.785 175.216 174.600 -0.281 0.000 1.297 171 S CA 1.342 59.409 58.200 -0.221 0.000 1.266 171 S CB -2.392 60.674 63.200 -0.224 0.000 1.542 171 S HN 0.878 nan 8.310 nan 0.000 0.674 172 T N -1.062 113.366 114.554 -0.211 0.000 2.770 172 T HA 0.648 4.997 4.350 -0.000 0.000 0.281 172 T C -0.063 174.412 174.700 -0.375 0.000 0.981 172 T CA -0.344 61.668 62.100 -0.147 0.000 0.955 172 T CB 0.620 69.439 68.868 -0.081 0.000 1.060 172 T HN 0.219 nan 8.240 nan 0.000 0.531 173 Y N -1.112 118.986 120.300 -0.336 0.000 2.598 173 Y HA 0.652 5.202 4.550 -0.000 0.000 0.340 173 Y C 0.504 175.930 175.900 -0.790 0.000 1.038 173 Y CA -0.859 56.966 58.100 -0.458 0.000 1.100 173 Y CB 2.639 40.855 38.460 -0.406 0.000 1.281 173 Y HN 0.778 nan 8.280 nan 0.000 0.488 174 S N 2.169 117.746 115.700 -0.205 0.000 2.588 174 S HA 0.691 5.161 4.470 -0.000 0.000 0.275 174 S C -1.571 173.085 174.600 0.093 0.000 1.130 174 S CA -0.834 57.328 58.200 -0.064 0.000 0.855 174 S CB 2.066 65.246 63.200 -0.033 0.000 1.116 174 S HN 0.573 nan 8.310 nan 0.000 0.472 175 M N 2.855 122.541 119.600 0.142 0.000 2.371 175 M HA 0.458 4.938 4.480 -0.000 0.000 0.287 175 M C -1.537 174.775 176.300 0.019 0.000 1.149 175 M CA -0.422 54.802 55.300 -0.127 0.000 0.929 175 M CB 2.017 34.245 32.600 -0.620 0.000 1.683 175 M HN 0.799 nan 8.290 nan 0.000 0.470 176 S N 2.493 118.217 115.700 0.040 0.000 2.501 176 S HA 0.746 5.216 4.470 -0.000 0.000 0.301 176 S C -0.803 173.818 174.600 0.034 0.000 1.096 176 S CA -0.565 57.752 58.200 0.195 0.000 1.063 176 S CB 1.870 65.299 63.200 0.380 0.000 1.042 176 S HN 0.688 nan 8.310 nan 0.000 0.494 177 S N 1.843 117.581 115.700 0.065 0.000 2.605 177 S HA 0.629 5.099 4.470 -0.000 0.000 0.308 177 S C -0.973 173.802 174.600 0.292 0.000 1.113 177 S CA -0.448 57.853 58.200 0.168 0.000 1.049 177 S CB 1.036 64.358 63.200 0.203 0.000 1.001 177 S HN 0.816 nan 8.310 nan 0.000 0.480 178 T N 5.248 119.899 114.554 0.162 0.000 2.770 178 T HA 0.460 4.810 4.350 -0.000 0.000 0.283 178 T C -0.824 173.778 174.700 -0.163 0.000 0.988 178 T CA -0.379 61.734 62.100 0.022 0.000 0.957 178 T CB 0.971 69.823 68.868 -0.027 0.000 0.930 178 T HN 0.565 nan 8.240 nan 0.000 0.443 179 L N 4.071 124.983 121.223 -0.517 0.000 2.282 179 L HA 0.621 4.960 4.340 -0.000 0.000 0.288 179 L C -0.188 176.427 176.870 -0.425 0.000 1.033 179 L CA 0.233 54.628 54.840 -0.742 0.000 0.807 179 L CB 1.181 42.299 42.059 -1.568 0.000 1.209 179 L HN 0.534 nan 8.230 nan 0.000 0.423 180 T N 6.289 120.683 114.554 -0.267 0.000 2.823 180 T HA 0.729 5.079 4.350 -0.000 0.000 0.279 180 T C -0.365 174.262 174.700 -0.121 0.000 0.998 180 T CA -0.335 61.660 62.100 -0.174 0.000 0.994 180 T CB 1.036 69.835 68.868 -0.116 0.000 0.960 180 T HN 0.508 nan 8.240 nan 0.000 0.448 181 L N 1.344 122.515 121.223 -0.086 0.000 2.389 181 L HA 0.654 4.994 4.340 -0.000 0.000 0.249 181 L C 0.376 177.248 176.870 0.002 0.000 1.083 181 L CA -1.378 53.455 54.840 -0.012 0.000 0.876 181 L CB 2.199 44.296 42.059 0.064 0.000 1.489 181 L HN 0.649 nan 8.230 nan 0.000 0.412 182 T N -3.242 111.339 114.554 0.046 0.000 2.909 182 T HA 0.186 4.536 4.350 -0.000 0.000 0.286 182 T C 0.738 175.490 174.700 0.086 0.000 1.002 182 T CA -0.683 61.444 62.100 0.044 0.000 1.074 182 T CB 1.733 70.628 68.868 0.045 0.000 0.984 182 T HN 0.646 nan 8.240 nan 0.000 0.495 183 K N 0.900 121.339 120.400 0.065 0.000 2.160 183 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 183 K C 1.029 177.715 176.600 0.144 0.000 1.047 183 K CA 1.816 58.167 56.287 0.107 0.000 0.930 183 K CB -0.372 32.165 32.500 0.062 0.000 0.720 183 K HN 0.669 nan 8.250 nan 0.000 0.450 184 D N 0.811 121.268 120.400 0.095 0.000 2.084 184 D HA -0.126 4.513 4.640 -0.000 0.000 0.196 184 D C 1.870 178.225 176.300 0.092 0.000 0.985 184 D CA 1.053 55.097 54.000 0.073 0.000 0.826 184 D CB -0.137 40.690 40.800 0.044 0.000 0.978 184 D HN 0.380 nan 8.370 nan 0.000 0.456 185 E N 0.017 120.294 120.200 0.129 0.000 2.033 185 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 185 E C 2.146 178.916 176.600 0.283 0.000 1.011 185 E CA 0.988 57.505 56.400 0.195 0.000 0.815 185 E CB -0.386 29.438 29.700 0.208 0.000 0.755 185 E HN 0.304 nan 8.360 nan 0.000 0.451 186 Y N 2.103 122.508 120.300 0.175 0.000 2.151 186 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 186 Y C 2.095 178.117 175.900 0.204 0.000 1.166 186 Y CA 1.729 59.957 58.100 0.213 0.000 1.163 186 Y CB 0.016 38.507 38.460 0.051 0.000 0.974 186 Y HN -0.030 nan 8.280 nan 0.000 0.511 187 E N 0.172 120.393 120.200 0.035 0.000 2.204 187 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 187 E C 1.845 178.380 176.600 -0.109 0.000 0.989 187 E CA 0.941 57.300 56.400 -0.069 0.000 0.824 187 E CB -0.244 29.469 29.700 0.023 0.000 0.756 187 E HN 0.556 nan 8.360 nan 0.000 0.477 188 R N 0.273 120.695 120.500 -0.129 0.000 2.335 188 R HA 0.083 4.423 4.340 -0.000 0.000 0.223 188 R C 0.269 176.221 176.300 -0.580 0.000 0.940 188 R CA 0.208 56.129 56.100 -0.298 0.000 1.086 188 R CB 0.238 30.347 30.300 -0.319 0.000 1.073 188 R HN 0.131 nan 8.270 nan 0.000 0.504 189 H N -1.765 117.268 119.070 -0.061 0.000 2.949 189 H HA 0.278 4.834 4.556 -0.000 0.000 0.356 189 H C -0.049 175.206 175.328 -0.121 0.000 1.212 189 H CA -0.779 55.201 56.048 -0.113 0.000 1.136 189 H CB 1.912 31.581 29.762 -0.156 0.000 1.869 189 H HN -0.124 nan 8.280 nan 0.000 0.556 190 N N -0.888 117.777 118.700 -0.058 0.000 2.529 190 N HA -0.006 4.733 4.740 -0.000 0.000 0.231 190 N C -0.190 175.246 175.510 -0.124 0.000 1.072 190 N CA 0.069 53.092 53.050 -0.046 0.000 0.854 190 N CB 0.892 39.356 38.487 -0.039 0.000 1.465 190 N HN 0.223 nan 8.380 nan 0.000 0.452 191 S N -0.138 115.360 115.700 -0.336 0.000 2.437 191 S HA 0.474 4.944 4.470 -0.000 0.000 0.305 191 S C -1.640 172.560 174.600 -0.667 0.000 1.109 191 S CA -0.439 57.549 58.200 -0.354 0.000 1.099 191 S CB 0.102 63.168 63.200 -0.222 0.000 1.004 191 S HN 0.152 nan 8.310 nan 0.000 0.475 192 Y N 2.266 122.271 120.300 -0.491 0.000 2.350 192 Y HA 0.441 4.991 4.550 -0.000 0.000 0.338 192 Y C 0.518 176.280 175.900 -0.231 0.000 0.961 192 Y CA -0.690 57.194 58.100 -0.360 0.000 1.100 192 Y CB 2.265 40.397 38.460 -0.546 0.000 1.179 192 Y HN 0.451 nan 8.280 nan 0.000 0.454 193 T N 2.442 117.037 114.554 0.068 0.000 2.861 193 T HA 0.365 4.715 4.350 -0.000 0.000 0.287 193 T C -1.343 173.305 174.700 -0.087 0.000 1.003 193 T CA -0.582 61.515 62.100 -0.005 0.000 0.977 193 T CB 1.344 70.176 68.868 -0.060 0.000 0.996 193 T HN 0.724 nan 8.240 nan 0.000 0.448 194 c N 3.737 122.176 118.600 -0.269 0.000 2.319 194 c HA 0.615 5.185 4.570 -0.000 0.000 0.323 194 c C -0.637 173.244 174.090 -0.349 0.000 1.277 194 c CA -0.422 55.544 56.329 -0.606 0.000 1.517 194 c CB -0.529 41.560 42.510 -0.701 0.000 2.206 194 c HN 0.933 nan 8.230 nan 0.000 0.486 195 E N 4.172 124.173 120.200 -0.332 0.000 2.218 195 E HA 0.589 4.939 4.350 -0.000 0.000 0.263 195 E C -0.809 175.673 176.600 -0.197 0.000 0.879 195 E CA -0.347 55.932 56.400 -0.202 0.000 0.762 195 E CB 1.918 31.535 29.700 -0.137 0.000 1.166 195 E HN 0.793 nan 8.360 nan 0.000 0.415 196 A N 2.649 125.373 122.820 -0.160 0.000 2.288 196 A HA 0.537 4.857 4.320 -0.000 0.000 0.320 196 A C -0.324 177.203 177.584 -0.095 0.000 1.217 196 A CA -0.527 51.419 52.037 -0.152 0.000 0.840 196 A CB 1.001 19.894 19.000 -0.177 0.000 1.179 196 A HN 0.468 nan 8.150 nan 0.000 0.504 197 T N 2.600 117.109 114.554 -0.075 0.000 2.788 197 T HA 0.497 4.847 4.350 -0.000 0.000 0.296 197 T C -0.752 173.947 174.700 -0.001 0.000 1.009 197 T CA 0.066 62.146 62.100 -0.034 0.000 0.949 197 T CB 0.230 69.077 68.868 -0.035 0.000 0.946 197 T HN 0.774 nan 8.240 nan 0.000 0.453 198 H N 1.296 120.301 119.070 -0.108 0.000 2.731 198 H HA 0.435 4.991 4.556 -0.000 0.000 0.368 198 H C 1.167 176.462 175.328 -0.054 0.000 1.168 198 H CA -1.030 54.949 56.048 -0.114 0.000 1.181 198 H CB 1.630 31.303 29.762 -0.149 0.000 1.743 198 H HN 0.452 nan 8.280 nan 0.000 0.547 199 K N 0.480 120.450 120.400 -0.717 0.000 2.160 199 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 199 K C 0.744 177.219 176.600 -0.209 0.000 1.047 199 K CA 1.921 57.951 56.287 -0.429 0.000 0.930 199 K CB -0.283 31.933 32.500 -0.473 0.000 0.720 199 K HN 0.720 nan 8.250 nan 0.000 0.450 200 T N -1.494 112.994 114.554 -0.110 0.000 3.400 200 T HA 0.075 4.425 4.350 -0.000 0.000 0.254 200 T C 0.167 174.900 174.700 0.056 0.000 1.153 200 T CA 0.171 62.314 62.100 0.072 0.000 1.012 200 T CB -0.229 68.781 68.868 0.237 0.000 0.994 200 T HN 0.177 nan 8.240 nan 0.000 0.555 201 S N -0.237 115.473 115.700 0.015 0.000 2.756 201 S HA 0.235 4.705 4.470 -0.000 0.000 0.295 201 S C 0.730 175.327 174.600 -0.004 0.000 0.945 201 S CA -0.024 58.184 58.200 0.013 0.000 0.838 201 S CB 0.316 63.532 63.200 0.028 0.000 1.042 201 S HN 0.472 nan 8.310 nan 0.000 0.467 202 T N 0.570 115.120 114.554 -0.008 0.000 3.067 202 T HA 0.198 4.548 4.350 -0.000 0.000 0.261 202 T C 0.940 175.633 174.700 -0.012 0.000 1.110 202 T CA 0.855 62.947 62.100 -0.014 0.000 1.113 202 T CB -0.527 68.333 68.868 -0.013 0.000 0.917 202 T HN 1.223 nan 8.240 nan 0.000 0.499 203 S N 3.315 119.011 115.700 -0.007 0.000 2.489 203 S HA 0.485 4.955 4.470 -0.000 0.000 0.277 203 S C -2.453 172.141 174.600 -0.011 0.000 1.230 203 S CA -1.514 56.680 58.200 -0.009 0.000 1.053 203 S CB 0.785 63.982 63.200 -0.005 0.000 0.955 203 S HN 0.268 nan 8.310 nan 0.000 0.488 204 P HA 0.257 nan 4.420 nan 0.000 0.274 204 P C -0.682 176.598 177.300 -0.034 0.000 1.231 204 P CA -0.580 62.501 63.100 -0.033 0.000 0.790 204 P CB 0.480 32.152 31.700 -0.046 0.000 0.951 205 I N 2.700 123.244 120.570 -0.043 0.000 2.312 205 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 205 I C 0.403 176.481 176.117 -0.064 0.000 1.031 205 I CA -0.566 60.709 61.300 -0.041 0.000 1.293 205 I CB 0.781 38.757 38.000 -0.040 0.000 1.403 205 I HN 0.063 nan 8.210 nan 0.000 0.484 206 V N 7.748 127.629 119.914 -0.054 0.000 2.581 206 V HA 0.546 4.666 4.120 -0.000 0.000 0.303 206 V C 0.118 176.178 176.094 -0.056 0.000 1.041 206 V CA -0.781 61.479 62.300 -0.067 0.000 0.907 206 V CB 2.319 34.108 31.823 -0.057 0.000 0.994 206 V HN 0.548 nan 8.190 nan 0.000 0.442 207 K N 2.674 123.032 120.400 -0.071 0.000 2.513 207 K HA 0.736 5.056 4.320 -0.000 0.000 0.251 207 K C -0.731 175.858 176.600 -0.019 0.000 0.939 207 K CA -0.326 55.937 56.287 -0.041 0.000 0.793 207 K CB 2.287 34.759 32.500 -0.047 0.000 1.241 207 K HN 0.941 nan 8.250 nan 0.000 0.431 208 S N 1.456 117.172 115.700 0.028 0.000 2.638 208 S HA 0.863 5.333 4.470 -0.000 0.000 0.274 208 S C -1.162 173.529 174.600 0.152 0.000 1.157 208 S CA -0.846 57.380 58.200 0.043 0.000 0.826 208 S CB 1.428 64.608 63.200 -0.034 0.000 1.139 208 S HN 0.486 nan 8.310 nan 0.000 0.474 209 F N -0.623 119.388 119.950 0.102 0.000 2.654 209 F HA 0.714 5.241 4.527 -0.000 0.000 0.308 209 F C -1.465 174.426 175.800 0.152 0.000 1.108 209 F CA -1.014 57.043 58.000 0.096 0.000 0.957 209 F CB 1.176 40.225 39.000 0.081 0.000 1.309 209 F HN 0.537 nan 8.300 nan 0.000 0.446 210 N N 2.657 121.526 118.700 0.281 0.000 2.400 210 N HA 0.337 5.076 4.740 -0.000 0.000 0.288 210 N C -0.413 175.313 175.510 0.361 0.000 1.024 210 N CA -0.730 52.427 53.050 0.178 0.000 0.894 210 N CB 2.343 40.886 38.487 0.094 0.000 1.173 210 N HN 0.779 nan 8.380 nan 0.000 0.487 211 R N 0.000 120.700 120.500 0.333 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.294 56.100 0.324 0.000 0.921 211 R CB 0.000 30.365 30.300 0.108 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535