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 1azn_1_C DATA FIRST_RESID 1 DATA SEQUENCE AECSVDIQGN DQMQFNTNAI TVDKSCKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTAPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 2 E N 0.339 120.533 120.200 -0.009 0.000 2.733 2 E HA 0.106 4.456 4.350 0.000 0.000 0.228 2 E C -0.194 176.377 176.600 -0.049 0.000 1.213 2 E CA 0.795 57.187 56.400 -0.014 0.000 0.940 2 E CB -1.264 28.419 29.700 -0.028 0.000 1.065 2 E HN 1.142 nan 8.360 nan 0.000 0.490 3 C N 1.864 121.166 119.300 0.004 0.000 4.507 3 C HA -0.174 4.287 4.460 0.000 0.000 0.285 3 C C 0.404 175.020 174.990 -0.622 0.000 1.335 3 C CA 0.614 59.566 59.018 -0.110 0.000 1.953 3 C CB -3.191 24.492 27.740 -0.095 0.000 1.262 3 C HN 0.719 nan 8.230 nan 0.000 0.776 4 S N -1.801 113.636 115.700 -0.438 0.000 2.541 4 S HA 0.797 5.268 4.470 0.000 0.000 0.280 4 S C -1.068 173.323 174.600 -0.349 0.000 1.112 4 S CA -0.500 57.387 58.200 -0.522 0.000 0.925 4 S CB 2.377 65.348 63.200 -0.380 0.000 1.067 4 S HN 1.243 nan 8.310 nan 0.000 0.479 5 V N 1.941 121.612 119.914 -0.406 0.000 2.540 5 V HA 0.525 4.645 4.120 0.000 0.000 0.302 5 V C -1.577 174.366 176.094 -0.253 0.000 1.035 5 V CA -0.567 61.592 62.300 -0.234 0.000 0.873 5 V CB 1.821 33.562 31.823 -0.137 0.000 0.992 5 V HN 1.050 nan 8.190 nan 0.000 0.428 6 D N 6.771 127.074 120.400 -0.161 0.000 2.472 6 D HA 0.360 5.000 4.640 0.000 0.000 0.234 6 D C -0.533 175.710 176.300 -0.095 0.000 1.088 6 D CA 0.146 54.069 54.000 -0.128 0.000 0.882 6 D CB 2.136 42.885 40.800 -0.085 0.000 1.037 6 D HN 0.450 nan 8.370 nan 0.000 0.520 7 I N 1.875 122.365 120.570 -0.134 0.000 2.382 7 I HA 0.128 4.298 4.170 0.000 0.000 0.285 7 I C -0.634 175.489 176.117 0.009 0.000 1.007 7 I CA -0.511 60.734 61.300 -0.093 0.000 1.142 7 I CB 1.134 38.971 38.000 -0.272 0.000 1.289 7 I HN 0.002 nan 8.210 nan 0.000 0.453 8 Q N 5.146 125.001 119.800 0.092 0.000 2.303 8 Q HA 0.442 4.783 4.340 0.000 0.000 0.257 8 Q C 0.052 176.180 176.000 0.214 0.000 0.941 8 Q CA -0.507 55.381 55.803 0.141 0.000 0.931 8 Q CB 1.786 30.597 28.738 0.122 0.000 1.215 8 Q HN 0.802 nan 8.270 nan 0.000 0.437 9 G N 3.157 112.075 108.800 0.197 0.000 2.457 9 G HA2 0.142 4.102 3.960 0.000 0.000 0.316 9 G HA3 0.142 4.102 3.960 0.000 0.000 0.316 9 G C -0.179 174.746 174.900 0.043 0.000 1.030 9 G CA -0.557 44.537 45.100 -0.010 0.000 1.073 9 G HN 0.669 nan 8.290 nan 0.000 0.430 10 N N 1.547 120.319 118.700 0.121 0.000 2.364 10 N HA 0.137 4.877 4.740 0.000 0.000 0.264 10 N C 0.341 176.021 175.510 0.284 0.000 1.263 10 N CA -0.705 52.478 53.050 0.223 0.000 0.959 10 N CB 0.945 39.524 38.487 0.153 0.000 1.204 10 N HN 0.157 nan 8.380 nan 0.000 0.550 11 D N -1.007 119.543 120.400 0.250 0.000 2.123 11 D HA -0.082 4.558 4.640 0.000 0.000 0.200 11 D C 0.173 176.519 176.300 0.076 0.000 0.976 11 D CA 1.295 55.401 54.000 0.177 0.000 0.831 11 D CB -0.158 40.711 40.800 0.114 0.000 0.974 11 D HN 0.522 nan 8.370 nan 0.000 0.469 12 Q N 0.571 120.408 119.800 0.062 0.000 3.223 12 Q HA 0.183 4.524 4.340 0.000 0.000 0.299 12 Q C 0.032 176.031 176.000 -0.003 0.000 1.385 12 Q CA -0.119 55.698 55.803 0.023 0.000 0.942 12 Q CB -0.635 28.118 28.738 0.025 0.000 1.748 12 Q HN 0.191 nan 8.270 nan 0.000 0.523 13 M N 0.923 120.501 119.600 -0.037 0.000 2.099 13 M HA -0.357 4.123 4.480 0.000 0.000 0.183 13 M C -0.958 175.267 176.300 -0.124 0.000 0.574 13 M CA 1.226 56.459 55.300 -0.113 0.000 0.414 13 M CB -0.688 31.807 32.600 -0.176 0.000 0.994 13 M HN 0.445 nan 8.290 nan 0.000 0.925 14 Q N -0.063 119.677 119.800 -0.100 0.000 2.271 14 Q HA 0.460 4.800 4.340 0.000 0.000 0.268 14 Q C -1.131 174.846 176.000 -0.038 0.000 1.021 14 Q CA -0.682 55.078 55.803 -0.072 0.000 0.802 14 Q CB 1.748 30.493 28.738 0.012 0.000 1.282 14 Q HN 0.183 nan 8.270 nan 0.000 0.431 15 F N 2.190 122.134 119.950 -0.009 0.000 2.429 15 F HA 0.062 4.589 4.527 0.001 0.000 0.348 15 F C 1.694 177.545 175.800 0.085 0.000 1.109 15 F CA -0.597 57.431 58.000 0.047 0.000 1.232 15 F CB 0.525 39.636 39.000 0.185 0.000 1.157 15 F HN 0.615 nan 8.300 nan 0.000 0.564 16 N N -0.242 118.633 118.700 0.291 0.000 2.520 16 N HA -0.116 4.624 4.740 0.000 0.000 0.185 16 N C 0.256 175.872 175.510 0.177 0.000 1.068 16 N CA 0.868 54.025 53.050 0.179 0.000 0.911 16 N CB -0.114 38.447 38.487 0.124 0.000 0.961 16 N HN 0.548 nan 8.380 nan 0.000 0.446 17 T N -1.231 113.469 114.554 0.244 0.000 2.864 17 T HA 0.406 4.756 4.350 0.000 0.000 0.299 17 T C -0.324 174.629 174.700 0.421 0.000 1.166 17 T CA -0.563 61.691 62.100 0.257 0.000 1.007 17 T CB 1.172 70.156 68.868 0.194 0.000 1.219 17 T HN 0.306 nan 8.240 nan 0.000 0.506 18 N N 0.940 119.845 118.700 0.342 0.000 2.317 18 N HA 0.437 5.177 4.740 0.000 0.000 0.199 18 N C -0.241 175.424 175.510 0.259 0.000 1.145 18 N CA 0.015 53.200 53.050 0.224 0.000 0.882 18 N CB 0.780 39.318 38.487 0.084 0.000 1.113 18 N HN 0.620 nan 8.380 nan 0.000 0.486 19 A N 0.350 123.387 122.820 0.362 0.000 2.422 19 A HA 0.756 5.076 4.320 0.000 0.000 0.302 19 A C -1.336 176.435 177.584 0.311 0.000 1.041 19 A CA -0.626 51.610 52.037 0.333 0.000 0.708 19 A CB 1.116 20.218 19.000 0.171 0.000 1.257 19 A HN 0.167 nan 8.150 nan 0.000 0.414 20 I N 1.184 121.944 120.570 0.317 0.000 2.608 20 I HA 0.530 4.700 4.170 0.000 0.000 0.295 20 I C -0.465 175.734 176.117 0.137 0.000 1.049 20 I CA -0.453 60.974 61.300 0.212 0.000 1.063 20 I CB 2.943 41.074 38.000 0.218 0.000 1.248 20 I HN 0.625 nan 8.210 nan 0.000 0.424 21 T N 4.290 118.891 114.554 0.079 0.000 2.824 21 T HA 0.443 4.793 4.350 0.000 0.000 0.282 21 T C -0.544 174.089 174.700 -0.112 0.000 0.993 21 T CA -0.537 61.568 62.100 0.009 0.000 0.967 21 T CB 2.062 70.951 68.868 0.035 0.000 0.960 21 T HN 0.159 nan 8.240 nan 0.000 0.441 22 V N 3.595 123.373 119.914 -0.227 0.000 2.277 22 V HA 0.204 4.324 4.120 0.000 0.000 0.269 22 V C 0.474 176.457 176.094 -0.186 0.000 1.036 22 V CA -0.852 61.181 62.300 -0.444 0.000 0.821 22 V CB 0.849 32.266 31.823 -0.676 0.000 1.052 22 V HN 0.899 nan 8.190 nan 0.000 0.462 23 D N 3.548 123.897 120.400 -0.084 0.000 2.449 23 D HA -0.002 4.638 4.640 0.000 0.000 0.236 23 D C 1.096 177.374 176.300 -0.036 0.000 1.149 23 D CA 0.221 54.203 54.000 -0.030 0.000 0.878 23 D CB 1.118 41.921 40.800 0.005 0.000 1.198 23 D HN 0.446 nan 8.370 nan 0.000 0.446 24 K N 1.119 121.507 120.400 -0.020 0.000 2.148 24 K HA -0.087 4.234 4.320 0.000 0.000 0.204 24 K C 2.211 178.805 176.600 -0.009 0.000 1.050 24 K CA 0.606 56.883 56.287 -0.015 0.000 0.942 24 K CB 0.045 32.542 32.500 -0.004 0.000 0.724 24 K HN 0.263 nan 8.250 nan 0.000 0.446 25 S N 1.142 116.840 115.700 -0.004 0.000 2.378 25 S HA -0.184 4.286 4.470 0.000 0.000 0.229 25 S C 0.962 175.561 174.600 -0.002 0.000 1.052 25 S CA 0.958 59.157 58.200 -0.001 0.000 1.084 25 S CB -0.519 62.683 63.200 0.003 0.000 0.950 25 S HN 0.385 nan 8.310 nan 0.000 0.440 26 C N 3.042 122.344 119.300 0.003 0.000 2.409 26 C HA 0.066 4.526 4.460 0.000 0.000 0.399 26 C C 1.594 176.577 174.990 -0.012 0.000 1.505 26 C CA -0.365 58.657 59.018 0.008 0.000 1.435 26 C CB -0.956 26.816 27.740 0.054 0.000 2.462 26 C HN 0.390 nan 8.230 nan 0.000 0.619 27 K N 0.987 121.376 120.400 -0.019 0.000 2.366 27 K HA 0.005 4.325 4.320 0.000 0.000 0.198 27 K C 0.755 177.331 176.600 -0.040 0.000 1.044 27 K CA 1.176 57.449 56.287 -0.022 0.000 0.973 27 K CB 0.056 32.545 32.500 -0.019 0.000 0.767 27 K HN 0.815 nan 8.250 nan 0.000 0.475 28 Q N -1.742 118.021 119.800 -0.062 0.000 2.534 28 Q HA 0.431 4.772 4.340 0.000 0.000 0.290 28 Q C -1.482 174.442 176.000 -0.128 0.000 0.991 28 Q CA -0.916 54.810 55.803 -0.127 0.000 0.783 28 Q CB 2.011 30.676 28.738 -0.122 0.000 1.470 28 Q HN -0.027 nan 8.270 nan 0.000 0.406 29 F N -0.159 119.448 119.950 -0.572 0.000 2.613 29 F HA 0.645 5.173 4.527 0.000 0.000 0.310 29 F C -1.328 174.084 175.800 -0.647 0.000 1.085 29 F CA -0.276 57.358 58.000 -0.609 0.000 0.945 29 F CB 2.609 41.213 39.000 -0.660 0.000 1.298 29 F HN 0.438 nan 8.300 nan 0.000 0.455 30 T N 4.214 118.168 114.554 -1.000 0.000 2.921 30 T HA 0.656 5.006 4.350 0.000 0.000 0.297 30 T C -1.739 172.494 174.700 -0.777 0.000 1.013 30 T CA -0.456 61.229 62.100 -0.692 0.000 0.990 30 T CB 1.342 69.940 68.868 -0.449 0.000 1.023 30 T HN 0.416 nan 8.240 nan 0.000 0.447 31 V N 5.408 124.971 119.914 -0.586 0.000 2.459 31 V HA 0.558 4.678 4.120 0.000 0.000 0.295 31 V C -0.384 175.423 176.094 -0.478 0.000 1.029 31 V CA -1.117 60.799 62.300 -0.640 0.000 0.874 31 V CB 1.817 33.010 31.823 -1.051 0.000 0.985 31 V HN 0.809 nan 8.190 nan 0.000 0.438 32 N N 4.164 122.632 118.700 -0.386 0.000 2.706 32 N HA 0.323 5.063 4.740 0.000 0.000 0.240 32 N C -0.842 174.553 175.510 -0.191 0.000 1.039 32 N CA -0.449 52.450 53.050 -0.252 0.000 0.888 32 N CB 1.882 40.252 38.487 -0.194 0.000 1.128 32 N HN 0.566 nan 8.380 nan 0.000 0.512 33 L N 2.153 123.275 121.223 -0.169 0.000 2.360 33 L HA 0.332 4.673 4.340 0.000 0.000 0.276 33 L C 0.409 177.293 176.870 0.023 0.000 1.121 33 L CA 0.160 54.966 54.840 -0.057 0.000 0.845 33 L CB 0.318 42.375 42.059 -0.003 0.000 1.143 33 L HN 0.505 nan 8.230 nan 0.000 0.452 34 S N 3.329 119.072 115.700 0.072 0.000 2.745 34 S HA 0.647 5.117 4.470 0.000 0.000 0.306 34 S C -0.871 173.863 174.600 0.224 0.000 1.137 34 S CA -0.678 57.593 58.200 0.118 0.000 0.900 34 S CB 1.640 64.886 63.200 0.076 0.000 1.176 34 S HN 0.752 nan 8.310 nan 0.000 0.520 35 H N 0.995 120.132 119.070 0.112 0.000 3.198 35 H HA 0.514 5.070 4.556 0.000 0.000 0.317 35 H C -3.166 172.216 175.328 0.089 0.000 1.178 35 H CA -1.650 54.482 56.048 0.139 0.000 1.609 35 H CB 1.187 31.035 29.762 0.144 0.000 1.819 35 H HN 0.394 nan 8.280 nan 0.000 0.533 36 P HA 0.267 nan 4.420 nan 0.000 0.288 36 P C 0.450 177.810 177.300 0.099 0.000 1.291 36 P CA 0.865 64.066 63.100 0.168 0.000 0.766 36 P CB 0.388 32.180 31.700 0.153 0.000 1.242 37 G N -0.556 108.274 108.800 0.051 0.000 2.740 37 G HA2 -0.307 3.653 3.960 0.000 0.000 0.250 37 G HA3 -0.307 3.653 3.960 0.000 0.000 0.250 37 G C 0.465 175.326 174.900 -0.066 0.000 1.358 37 G CA 0.531 45.636 45.100 0.008 0.000 0.897 37 G HN 0.551 nan 8.290 nan 0.000 0.567 38 N N -0.667 117.993 118.700 -0.067 0.000 2.388 38 N HA 0.182 4.922 4.740 0.000 0.000 0.176 38 N C 0.950 176.388 175.510 -0.119 0.000 1.062 38 N CA 0.139 53.138 53.050 -0.085 0.000 0.895 38 N CB 0.073 38.535 38.487 -0.042 0.000 1.018 38 N HN 0.518 nan 8.380 nan 0.000 0.456 39 L N 2.788 123.932 121.223 -0.132 0.000 2.455 39 L HA 0.229 4.569 4.340 0.000 0.000 0.272 39 L C -1.909 174.888 176.870 -0.122 0.000 1.174 39 L CA -1.484 53.297 54.840 -0.099 0.000 0.869 39 L CB -0.357 41.679 42.059 -0.037 0.000 1.130 39 L HN -0.057 nan 8.230 nan 0.000 0.474 40 P HA -0.008 nan 4.420 nan 0.000 0.270 40 P C 0.430 177.727 177.300 -0.004 0.000 1.221 40 P CA -0.247 62.831 63.100 -0.037 0.000 0.788 40 P CB 1.065 32.756 31.700 -0.015 0.000 0.904 41 K N 1.697 122.101 120.400 0.008 0.000 1.971 41 K HA -0.216 4.104 4.320 0.000 0.000 0.221 41 K C 1.825 178.446 176.600 0.035 0.000 1.050 41 K CA 2.292 58.598 56.287 0.032 0.000 0.967 41 K CB -0.821 31.683 32.500 0.007 0.000 0.733 41 K HN 0.587 nan 8.250 nan 0.000 0.445 42 N N 0.824 119.529 118.700 0.009 0.000 2.405 42 N HA -0.145 4.595 4.740 0.000 0.000 0.189 42 N C 1.470 177.020 175.510 0.067 0.000 1.021 42 N CA 1.457 54.518 53.050 0.019 0.000 0.891 42 N CB -0.456 38.034 38.487 0.005 0.000 0.955 42 N HN 0.039 nan 8.380 nan 0.000 0.443 43 V N 0.203 120.155 119.914 0.064 0.000 2.804 43 V HA 0.137 4.258 4.120 0.000 0.000 0.218 43 V C 1.361 177.530 176.094 0.125 0.000 1.159 43 V CA 0.860 63.207 62.300 0.078 0.000 1.223 43 V CB -0.348 31.502 31.823 0.045 0.000 0.917 43 V HN 0.274 nan 8.190 nan 0.000 0.510 44 M N 1.660 121.321 119.600 0.101 0.000 3.179 44 M HA 0.454 4.935 4.480 0.000 0.000 0.267 44 M C 0.432 176.775 176.300 0.072 0.000 1.212 44 M CA -0.537 54.826 55.300 0.106 0.000 1.105 44 M CB -0.665 31.960 32.600 0.042 0.000 1.211 44 M HN 0.287 nan 8.290 nan 0.000 0.541 45 G N 0.768 109.655 108.800 0.145 0.000 2.441 45 G HA2 0.287 4.248 3.960 0.000 0.000 0.243 45 G HA3 0.287 4.248 3.960 0.000 0.000 0.243 45 G C -0.807 174.214 174.900 0.202 0.000 1.281 45 G CA -0.206 44.982 45.100 0.147 0.000 0.854 45 G HN 0.636 nan 8.290 nan 0.000 0.560 46 H N 0.767 119.972 119.070 0.225 0.000 2.768 46 H HA 0.438 4.994 4.556 0.000 0.000 0.371 46 H C 0.017 175.483 175.328 0.230 0.000 1.151 46 H CA -0.821 55.336 56.048 0.183 0.000 1.165 46 H CB 2.428 32.195 29.762 0.008 0.000 1.722 46 H HN 0.717 nan 8.280 nan 0.000 0.543 47 N N 0.271 119.228 118.700 0.428 0.000 3.278 47 N HA 0.317 5.057 4.740 0.000 0.000 0.307 47 N C -1.690 174.142 175.510 0.536 0.000 1.551 47 N CA -1.010 52.277 53.050 0.395 0.000 0.794 47 N CB 1.962 40.636 38.487 0.311 0.000 1.770 47 N HN 0.689 nan 8.380 nan 0.000 0.612 48 W N 0.561 121.972 121.300 0.186 0.000 3.036 48 W HA 0.660 5.320 4.660 0.000 0.000 0.337 48 W C -2.153 174.338 176.519 -0.047 0.000 1.055 48 W CA -0.464 56.932 57.345 0.085 0.000 1.248 48 W CB 1.152 30.576 29.460 -0.060 0.000 1.335 48 W HN 0.427 nan 8.180 nan 0.000 0.446 49 V N 6.504 126.107 119.914 -0.518 0.000 2.815 49 V HA 0.650 4.771 4.120 0.000 0.000 0.314 49 V C -0.997 174.336 176.094 -1.268 0.000 1.064 49 V CA -1.174 60.679 62.300 -0.745 0.000 0.952 49 V CB 1.720 33.112 31.823 -0.717 0.000 1.020 49 V HN 0.490 nan 8.190 nan 0.000 0.439 50 L N 3.274 124.005 121.223 -0.819 0.000 2.438 50 L HA 0.882 5.222 4.340 0.000 0.000 0.270 50 L C -0.344 176.377 176.870 -0.249 0.000 0.972 50 L CA 0.405 54.848 54.840 -0.661 0.000 0.831 50 L CB 1.968 43.600 42.059 -0.713 0.000 1.273 50 L HN 1.009 nan 8.230 nan 0.000 0.405 51 S N 0.621 116.308 115.700 -0.022 0.000 2.615 51 S HA 0.575 5.045 4.470 0.000 0.000 0.268 51 S C -0.474 174.309 174.600 0.305 0.000 1.146 51 S CA -0.327 57.978 58.200 0.175 0.000 0.818 51 S CB 0.941 64.256 63.200 0.191 0.000 1.111 51 S HN 0.828 nan 8.310 nan 0.000 0.465 52 T N -0.810 113.886 114.554 0.237 0.000 2.795 52 T HA 0.537 4.887 4.350 0.000 0.000 0.314 52 T C 1.605 176.303 174.700 -0.002 0.000 1.069 52 T CA -0.161 61.948 62.100 0.016 0.000 1.071 52 T CB 0.258 69.094 68.868 -0.053 0.000 0.988 52 T HN 1.517 nan 8.240 nan 0.000 0.543 53 A N 1.124 123.894 122.820 -0.083 0.000 2.121 53 A HA 0.262 4.583 4.320 0.000 0.000 0.218 53 A C 2.469 180.001 177.584 -0.087 0.000 1.154 53 A CA 1.380 53.368 52.037 -0.081 0.000 0.679 53 A CB -1.364 17.580 19.000 -0.095 0.000 0.795 53 A HN 1.152 nan 8.150 nan 0.000 0.458 54 A N 0.765 123.541 122.820 -0.073 0.000 1.824 54 A HA -0.177 4.143 4.320 0.000 0.000 0.215 54 A C 1.775 179.329 177.584 -0.051 0.000 1.209 54 A CA 1.643 53.644 52.037 -0.060 0.000 0.614 54 A CB -0.819 18.151 19.000 -0.051 0.000 0.852 54 A HN 0.433 nan 8.150 nan 0.000 0.447 55 D N -0.508 119.880 120.400 -0.020 0.000 2.149 55 D HA -0.259 4.381 4.640 0.000 0.000 0.194 55 D C 1.761 178.053 176.300 -0.015 0.000 1.001 55 D CA 1.495 55.498 54.000 0.004 0.000 0.849 55 D CB -0.505 40.323 40.800 0.047 0.000 0.939 55 D HN 0.506 nan 8.370 nan 0.000 0.449 56 M N 0.434 119.999 119.600 -0.059 0.000 3.948 56 M HA -0.450 4.030 4.480 0.000 0.000 0.286 56 M C 2.237 178.357 176.300 -0.299 0.000 0.972 56 M CA 2.473 57.601 55.300 -0.286 0.000 1.017 56 M CB -0.286 32.004 32.600 -0.518 0.000 1.295 56 M HN -0.059 nan 8.290 nan 0.000 0.629 57 Q N -0.232 119.423 119.800 -0.242 0.000 2.135 57 Q HA -0.086 4.255 4.340 0.000 0.000 0.204 57 Q C 1.779 177.720 176.000 -0.098 0.000 0.981 57 Q CA 2.410 58.107 55.803 -0.177 0.000 0.856 57 Q CB -0.952 27.705 28.738 -0.136 0.000 0.902 57 Q HN 0.763 nan 8.270 nan 0.000 0.425 58 G N -0.454 108.305 108.800 -0.068 0.000 2.440 58 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 58 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 58 G C 1.353 176.250 174.900 -0.005 0.000 1.154 58 G CA 1.121 46.204 45.100 -0.028 0.000 0.767 58 G HN 0.292 nan 8.290 nan 0.000 0.552 59 V N 0.676 120.603 119.914 0.021 0.000 2.244 59 V HA -0.221 3.899 4.120 0.000 0.000 0.235 59 V C 2.875 179.008 176.094 0.066 0.000 1.026 59 V CA 1.774 64.130 62.300 0.093 0.000 0.990 59 V CB -1.058 30.919 31.823 0.256 0.000 0.640 59 V HN 0.246 nan 8.190 nan 0.000 0.463 60 V N -0.081 119.866 119.914 0.054 0.000 2.258 60 V HA -0.443 3.677 4.120 0.000 0.000 0.259 60 V C 2.407 178.487 176.094 -0.023 0.000 1.076 60 V CA 3.007 65.315 62.300 0.013 0.000 1.084 60 V CB -1.682 30.094 31.823 -0.078 0.000 0.706 60 V HN 0.730 nan 8.190 nan 0.000 0.461 61 T N -0.371 114.157 114.554 -0.042 0.000 2.595 61 T HA -0.229 4.122 4.350 0.000 0.000 0.264 61 T C 1.650 176.335 174.700 -0.025 0.000 1.058 61 T CA 1.927 64.001 62.100 -0.044 0.000 1.166 61 T CB -0.546 68.294 68.868 -0.046 0.000 0.863 61 T HN 0.621 nan 8.240 nan 0.000 0.415 62 D N 0.567 120.961 120.400 -0.010 0.000 2.263 62 D HA -0.038 4.602 4.640 0.000 0.000 0.208 62 D C 2.028 178.337 176.300 0.015 0.000 0.971 62 D CA 0.885 54.887 54.000 0.002 0.000 0.867 62 D CB -0.249 40.555 40.800 0.007 0.000 0.929 62 D HN 0.469 nan 8.370 nan 0.000 0.492 63 G N 1.597 110.409 108.800 0.020 0.000 2.679 63 G HA2 -0.259 3.702 3.960 0.000 0.000 0.214 63 G HA3 -0.259 3.702 3.960 0.000 0.000 0.214 63 G C 1.501 176.417 174.900 0.026 0.000 1.315 63 G CA 0.711 45.836 45.100 0.041 0.000 0.836 63 G HN 0.120 nan 8.290 nan 0.000 0.580 64 M N 0.851 120.415 119.600 -0.059 0.000 2.294 64 M HA -0.337 4.143 4.480 0.000 0.000 0.249 64 M C 2.255 178.519 176.300 -0.059 0.000 1.068 64 M CA 2.515 57.707 55.300 -0.181 0.000 1.063 64 M CB -0.249 32.249 32.600 -0.170 0.000 1.315 64 M HN 0.280 nan 8.290 nan 0.000 0.417 65 A N -1.401 121.410 122.820 -0.015 0.000 2.250 65 A HA 0.058 4.378 4.320 0.000 0.000 0.208 65 A C 1.717 179.331 177.584 0.050 0.000 1.254 65 A CA 1.324 53.370 52.037 0.015 0.000 0.858 65 A CB -0.454 18.546 19.000 -0.000 0.000 0.820 65 A HN 0.631 nan 8.150 nan 0.000 0.484 66 S N -1.262 114.496 115.700 0.097 0.000 2.599 66 S HA 0.483 4.954 4.470 0.000 0.000 0.236 66 S C 0.894 175.575 174.600 0.135 0.000 1.077 66 S CA 0.580 58.842 58.200 0.103 0.000 0.906 66 S CB 0.289 63.539 63.200 0.084 0.000 0.804 66 S HN 1.747 nan 8.310 nan 0.000 0.497 67 G N 1.247 110.213 108.800 0.275 0.000 2.712 67 G HA2 -0.102 3.858 3.960 0.000 0.000 0.686 67 G HA3 -0.102 3.858 3.960 0.000 0.000 0.686 67 G C 0.092 174.948 174.900 -0.073 0.000 1.181 67 G CA -0.273 44.972 45.100 0.242 0.000 0.762 67 G HN 0.306 nan 8.290 nan 0.000 0.641 68 L N 0.909 121.830 121.223 -0.503 0.000 2.051 68 L HA -0.143 4.197 4.340 0.000 0.000 0.214 68 L C 2.893 179.581 176.870 -0.303 0.000 1.076 68 L CA 3.328 57.713 54.840 -0.758 0.000 0.758 68 L CB -0.398 41.341 42.059 -0.534 0.000 0.890 68 L HN 0.890 nan 8.230 nan 0.000 0.433 69 D N -0.602 119.705 120.400 -0.156 0.000 2.133 69 D HA -0.280 4.360 4.640 0.000 0.000 0.192 69 D C 1.059 177.329 176.300 -0.050 0.000 1.001 69 D CA 1.719 55.676 54.000 -0.073 0.000 0.844 69 D CB -0.555 40.225 40.800 -0.034 0.000 0.944 69 D HN 0.377 nan 8.370 nan 0.000 0.447 70 K N 0.386 120.764 120.400 -0.036 0.000 2.577 70 K HA 0.055 4.375 4.320 0.000 0.000 0.210 70 K C -0.109 176.491 176.600 -0.001 0.000 1.048 70 K CA 0.056 56.343 56.287 -0.001 0.000 1.188 70 K CB 0.280 32.796 32.500 0.026 0.000 0.910 70 K HN 0.073 nan 8.250 nan 0.000 0.483 71 D N -0.151 120.213 120.400 -0.060 0.000 3.028 71 D HA -0.273 4.367 4.640 0.000 0.000 0.211 71 D C -0.973 175.333 176.300 0.010 0.000 1.136 71 D CA 1.034 55.000 54.000 -0.057 0.000 0.987 71 D CB -0.781 40.040 40.800 0.035 0.000 1.128 71 D HN 0.379 nan 8.370 nan 0.000 0.406 72 Y N -3.267 117.042 120.300 0.015 0.000 4.095 72 Y HA -0.153 4.397 4.550 0.000 0.000 0.240 72 Y C -0.323 175.574 175.900 -0.004 0.000 1.276 72 Y CA 0.507 58.610 58.100 0.005 0.000 2.014 72 Y CB -1.774 36.686 38.460 0.000 0.000 1.616 72 Y HN 0.246 nan 8.280 nan 0.000 0.703 73 L N 0.187 121.473 121.223 0.104 0.000 2.505 73 L HA 0.369 4.709 4.340 0.000 0.000 0.266 73 L C 0.066 176.941 176.870 0.009 0.000 0.954 73 L CA -0.883 53.966 54.840 0.015 0.000 0.852 73 L CB 1.933 43.923 42.059 -0.114 0.000 1.282 73 L HN 0.016 nan 8.230 nan 0.000 0.403 74 K N 4.455 124.860 120.400 0.009 0.000 2.419 74 K HA 0.185 4.505 4.320 0.000 0.000 0.282 74 K C -2.270 174.331 176.600 0.001 0.000 1.056 74 K CA -1.288 55.006 56.287 0.012 0.000 1.035 74 K CB 0.678 33.187 32.500 0.014 0.000 0.921 74 K HN 0.174 nan 8.250 nan 0.000 0.472 75 P HA -0.098 nan 4.420 nan 0.000 0.260 75 P C -0.996 176.317 177.300 0.022 0.000 1.172 75 P CA 0.687 63.799 63.100 0.020 0.000 0.760 75 P CB 0.285 32.000 31.700 0.025 0.000 0.773 76 D N 0.345 120.763 120.400 0.031 0.000 2.835 76 D HA -0.164 4.476 4.640 0.000 0.000 0.230 76 D C -0.211 176.107 176.300 0.029 0.000 1.130 76 D CA 0.920 54.942 54.000 0.036 0.000 0.738 76 D CB -1.274 39.547 40.800 0.035 0.000 1.090 76 D HN 0.422 nan 8.370 nan 0.000 0.433 77 D N 0.158 120.569 120.400 0.018 0.000 2.359 77 D HA 0.132 4.772 4.640 0.000 0.000 0.250 77 D C 1.211 177.528 176.300 0.028 0.000 1.264 77 D CA 0.263 54.272 54.000 0.015 0.000 0.911 77 D CB 0.460 41.258 40.800 -0.004 0.000 1.056 77 D HN 0.117 nan 8.370 nan 0.000 0.499 78 S N 3.307 119.027 115.700 0.032 0.000 2.595 78 S HA -0.064 4.406 4.470 0.000 0.000 0.235 78 S C 1.390 176.016 174.600 0.042 0.000 0.974 78 S CA 0.258 58.481 58.200 0.039 0.000 0.942 78 S CB -0.004 63.217 63.200 0.035 0.000 0.766 78 S HN 0.488 nan 8.310 nan 0.000 0.536 79 R N 0.265 120.789 120.500 0.041 0.000 2.265 79 R HA 0.278 4.618 4.340 0.000 0.000 0.194 79 R C -0.362 175.968 176.300 0.051 0.000 0.931 79 R CA 0.065 56.195 56.100 0.050 0.000 1.032 79 R CB 0.174 30.505 30.300 0.051 0.000 0.980 79 R HN 0.279 nan 8.270 nan 0.000 0.497 80 V N 1.900 121.834 119.914 0.035 0.000 2.406 80 V HA 0.102 4.222 4.120 0.000 0.000 0.272 80 V C 1.370 177.482 176.094 0.030 0.000 1.043 80 V CA -0.060 62.248 62.300 0.014 0.000 0.915 80 V CB 1.369 33.181 31.823 -0.017 0.000 0.988 80 V HN 0.142 nan 8.190 nan 0.000 0.466 81 I N 3.444 123.998 120.570 -0.026 0.000 2.201 81 I HA 0.118 4.288 4.170 0.000 0.000 0.233 81 I C 1.304 177.412 176.117 -0.015 0.000 1.067 81 I CA 1.270 62.538 61.300 -0.053 0.000 1.354 81 I CB 0.057 37.956 38.000 -0.168 0.000 1.108 81 I HN 0.686 nan 8.210 nan 0.000 0.411 82 A N -0.400 122.371 122.820 -0.081 0.000 2.313 82 A HA 0.691 5.011 4.320 0.000 0.000 0.323 82 A C -1.164 176.601 177.584 0.302 0.000 1.133 82 A CA -0.158 51.928 52.037 0.082 0.000 0.847 82 A CB 0.843 19.794 19.000 -0.082 0.000 1.308 82 A HN 0.656 nan 8.150 nan 0.000 0.475 83 H N -2.054 117.162 119.070 0.244 0.000 3.057 83 H HA 0.476 5.032 4.556 0.000 0.000 0.295 83 H C -0.469 174.970 175.328 0.186 0.000 1.131 83 H CA -0.058 56.145 56.048 0.258 0.000 1.560 83 H CB -0.081 29.744 29.762 0.105 0.000 2.108 83 H HN 0.899 nan 8.280 nan 0.000 0.487 84 T N 0.509 115.220 114.554 0.262 0.000 2.793 84 T HA 0.445 4.795 4.350 0.000 0.000 0.299 84 T C 0.208 175.036 174.700 0.213 0.000 1.038 84 T CA -0.902 61.267 62.100 0.115 0.000 0.948 84 T CB 0.722 69.653 68.868 0.105 0.000 1.231 84 T HN 0.522 nan 8.240 nan 0.000 0.538 85 K N -0.013 120.475 120.400 0.146 0.000 2.109 85 K HA 0.484 4.804 4.320 0.000 0.000 0.243 85 K C -0.417 176.288 176.600 0.174 0.000 1.006 85 K CA -1.097 55.285 56.287 0.157 0.000 0.917 85 K CB 0.875 33.430 32.500 0.092 0.000 1.081 85 K HN 0.624 nan 8.250 nan 0.000 0.468 86 L N 2.912 124.222 121.223 0.146 0.000 2.283 86 L HA 0.322 4.662 4.340 0.000 0.000 0.287 86 L C -0.332 176.615 176.870 0.128 0.000 1.073 86 L CA -0.067 54.863 54.840 0.149 0.000 0.822 86 L CB -0.342 41.780 42.059 0.105 0.000 1.186 86 L HN 0.496 nan 8.230 nan 0.000 0.436 87 I N 3.075 123.755 120.570 0.183 0.000 2.336 87 I HA 0.764 4.934 4.170 0.000 0.000 0.292 87 I C 0.786 177.055 176.117 0.255 0.000 0.991 87 I CA -0.448 60.964 61.300 0.186 0.000 1.227 87 I CB 1.107 39.220 38.000 0.189 0.000 1.366 87 I HN 0.617 nan 8.210 nan 0.000 0.466 88 G N 4.221 113.112 108.800 0.152 0.000 2.486 88 G HA2 0.358 4.318 3.960 0.000 0.000 0.272 88 G HA3 0.358 4.318 3.960 0.000 0.000 0.272 88 G C 0.079 174.959 174.900 -0.034 0.000 1.426 88 G CA -0.111 45.035 45.100 0.077 0.000 1.058 88 G HN 0.923 nan 8.290 nan 0.000 0.531 89 S N -2.115 113.400 115.700 -0.307 0.000 2.645 89 S HA 0.528 4.998 4.470 0.000 0.000 0.266 89 S C 1.469 175.997 174.600 -0.120 0.000 1.258 89 S CA 0.617 58.570 58.200 -0.411 0.000 0.990 89 S CB 0.913 63.779 63.200 -0.556 0.000 0.967 89 S HN 2.387 nan 8.310 nan 0.000 0.556 90 G N 0.666 109.428 108.800 -0.063 0.000 4.148 90 G HA2 -0.311 3.649 3.960 0.000 0.000 0.221 90 G HA3 -0.311 3.649 3.960 0.000 0.000 0.221 90 G C 0.057 174.974 174.900 0.027 0.000 1.373 90 G CA 0.370 45.464 45.100 -0.009 0.000 0.940 90 G HN 0.991 nan 8.290 nan 0.000 0.610 91 E N 1.098 121.318 120.200 0.033 0.000 2.516 91 E HA 0.360 4.710 4.350 0.000 0.000 0.270 91 E C 0.249 176.897 176.600 0.081 0.000 1.130 91 E CA 1.048 57.479 56.400 0.053 0.000 1.023 91 E CB 0.374 30.109 29.700 0.059 0.000 1.004 91 E HN 0.562 nan 8.360 nan 0.000 0.463 92 K N 0.485 120.920 120.400 0.059 0.000 2.556 92 K HA 0.394 4.714 4.320 0.000 0.000 0.274 92 K C -2.010 174.605 176.600 0.024 0.000 0.966 92 K CA -0.480 55.833 56.287 0.043 0.000 0.865 92 K CB 2.181 34.690 32.500 0.014 0.000 1.444 92 K HN 0.460 nan 8.250 nan 0.000 0.433 93 D N -0.340 120.062 120.400 0.003 0.000 2.671 93 D HA 0.642 5.283 4.640 0.000 0.000 0.273 93 D C -1.605 174.651 176.300 -0.073 0.000 1.264 93 D CA -0.172 53.815 54.000 -0.021 0.000 0.788 93 D CB 1.940 42.746 40.800 0.009 0.000 1.324 93 D HN 0.438 nan 8.370 nan 0.000 0.424 94 S N -0.537 115.103 115.700 -0.100 0.000 2.570 94 S HA 0.734 5.204 4.470 0.000 0.000 0.270 94 S C -1.758 172.748 174.600 -0.156 0.000 1.149 94 S CA -0.629 57.473 58.200 -0.164 0.000 0.837 94 S CB 1.897 64.994 63.200 -0.171 0.000 1.124 94 S HN 0.403 nan 8.310 nan 0.000 0.465 95 V N 1.590 121.383 119.914 -0.203 0.000 2.841 95 V HA 0.733 4.853 4.120 0.000 0.000 0.310 95 V C -1.190 174.838 176.094 -0.111 0.000 1.090 95 V CA -0.142 62.085 62.300 -0.122 0.000 0.930 95 V CB 2.390 34.176 31.823 -0.061 0.000 1.014 95 V HN 0.959 nan 8.190 nan 0.000 0.425 96 T N 7.023 121.541 114.554 -0.061 0.000 2.792 96 T HA 0.712 5.062 4.350 0.000 0.000 0.280 96 T C -0.930 173.776 174.700 0.011 0.000 0.990 96 T CA -0.127 61.901 62.100 -0.121 0.000 0.960 96 T CB 0.773 69.553 68.868 -0.147 0.000 0.939 96 T HN 0.620 nan 8.240 nan 0.000 0.439 97 F N -0.287 119.655 119.950 -0.013 0.000 2.576 97 F HA 0.646 5.174 4.527 0.000 0.000 0.313 97 F C -0.674 175.150 175.800 0.040 0.000 1.078 97 F CA -1.480 56.535 58.000 0.026 0.000 0.921 97 F CB 0.969 40.006 39.000 0.061 0.000 1.232 97 F HN 0.183 nan 8.300 nan 0.000 0.459 98 D N 2.978 123.464 120.400 0.144 0.000 2.367 98 D HA 0.112 4.752 4.640 0.000 0.000 0.255 98 D C 1.534 177.906 176.300 0.120 0.000 1.300 98 D CA 0.270 54.316 54.000 0.075 0.000 0.959 98 D CB 1.454 42.300 40.800 0.076 0.000 1.064 98 D HN 0.535 nan 8.370 nan 0.000 0.509 99 V N 2.836 122.763 119.914 0.023 0.000 2.313 99 V HA -0.367 3.754 4.120 0.000 0.000 0.253 99 V C 2.323 178.453 176.094 0.059 0.000 1.070 99 V CA 2.349 64.673 62.300 0.040 0.000 1.057 99 V CB -0.707 31.098 31.823 -0.029 0.000 0.653 99 V HN 0.619 nan 8.190 nan 0.000 0.450 100 S N -0.550 115.178 115.700 0.047 0.000 2.512 100 S HA -0.253 4.218 4.470 0.000 0.000 0.253 100 S C 1.475 176.109 174.600 0.056 0.000 0.984 100 S CA 1.590 59.816 58.200 0.044 0.000 0.962 100 S CB -0.483 62.739 63.200 0.036 0.000 0.747 100 S HN 0.724 nan 8.310 nan 0.000 0.525 101 K N 0.294 120.737 120.400 0.071 0.000 2.373 101 K HA 0.363 4.683 4.320 0.000 0.000 0.202 101 K C -0.410 176.212 176.600 0.037 0.000 1.025 101 K CA -0.021 56.305 56.287 0.065 0.000 1.115 101 K CB 0.375 32.922 32.500 0.077 0.000 0.858 101 K HN 0.358 nan 8.250 nan 0.000 0.525 102 L N 1.662 122.899 121.223 0.024 0.000 2.298 102 L HA 0.380 4.720 4.340 0.000 0.000 0.284 102 L C -0.482 176.448 176.870 0.101 0.000 1.013 102 L CA -0.754 54.078 54.840 -0.013 0.000 0.824 102 L CB 1.420 43.408 42.059 -0.117 0.000 1.221 102 L HN -0.105 nan 8.230 nan 0.000 0.418 103 K N 2.022 122.550 120.400 0.213 0.000 2.201 103 K HA 0.187 4.507 4.320 0.000 0.000 0.278 103 K C -0.012 176.685 176.600 0.162 0.000 1.027 103 K CA -0.544 55.844 56.287 0.169 0.000 0.909 103 K CB 1.253 33.861 32.500 0.181 0.000 1.062 103 K HN 0.392 nan 8.250 nan 0.000 0.465 104 E N 2.131 122.388 120.200 0.095 0.000 2.508 104 E HA -0.053 4.297 4.350 0.000 0.000 0.266 104 E C 1.044 177.680 176.600 0.060 0.000 1.010 104 E CA 1.838 58.280 56.400 0.070 0.000 0.955 104 E CB 0.225 29.951 29.700 0.043 0.000 0.946 104 E HN 0.695 nan 8.360 nan 0.000 0.454 105 G N 3.309 112.138 108.800 0.048 0.000 2.771 105 G HA2 -0.482 3.478 3.960 0.000 0.000 0.239 105 G HA3 -0.482 3.478 3.960 0.000 0.000 0.239 105 G C 0.553 175.447 174.900 -0.010 0.000 1.087 105 G CA 0.955 46.068 45.100 0.021 0.000 0.712 105 G HN 0.731 nan 8.290 nan 0.000 0.541 106 E N 0.972 121.152 120.200 -0.033 0.000 2.442 106 E HA 0.302 4.652 4.350 0.000 0.000 0.260 106 E C 0.334 176.742 176.600 -0.320 0.000 1.148 106 E CA 0.282 56.582 56.400 -0.167 0.000 0.976 106 E CB 0.101 29.681 29.700 -0.199 0.000 0.967 106 E HN 0.592 nan 8.360 nan 0.000 0.454 107 Q N 1.413 120.937 119.800 -0.459 0.000 2.312 107 Q HA 0.410 4.751 4.340 0.000 0.000 0.263 107 Q C -1.566 174.055 176.000 -0.632 0.000 0.995 107 Q CA -0.471 55.104 55.803 -0.379 0.000 0.853 107 Q CB 1.562 30.187 28.738 -0.189 0.000 1.300 107 Q HN 0.352 nan 8.270 nan 0.000 0.448 108 Y N 1.070 121.379 120.300 0.015 0.000 2.406 108 Y HA 0.522 5.072 4.550 0.000 0.000 0.340 108 Y C -0.612 175.311 175.900 0.038 0.000 0.975 108 Y CA -1.034 57.079 58.100 0.023 0.000 1.056 108 Y CB 1.608 40.079 38.460 0.017 0.000 1.210 108 Y HN 0.435 nan 8.280 nan 0.000 0.448 109 M N 4.648 124.374 119.600 0.211 0.000 2.383 109 M HA 0.382 4.862 4.480 0.000 0.000 0.325 109 M C -0.772 175.688 176.300 0.268 0.000 1.092 109 M CA -1.116 54.284 55.300 0.166 0.000 0.961 109 M CB 1.186 33.832 32.600 0.076 0.000 1.672 109 M HN 0.621 nan 8.290 nan 0.000 0.438 110 F N 2.344 122.303 119.950 0.016 0.000 2.378 110 F HA 0.946 5.473 4.527 0.000 0.000 0.325 110 F C -0.926 174.887 175.800 0.022 0.000 1.097 110 F CA -1.280 56.488 58.000 -0.387 0.000 1.079 110 F CB 0.833 39.515 39.000 -0.530 0.000 1.240 110 F HN 0.541 nan 8.300 nan 0.000 0.519 111 F N 0.040 120.000 119.950 0.016 0.000 2.843 111 F HA 0.382 4.909 4.527 0.000 0.000 0.323 111 F C -1.680 174.291 175.800 0.285 0.000 1.142 111 F CA -2.098 56.025 58.000 0.206 0.000 0.925 111 F CB -0.122 38.893 39.000 0.025 0.000 1.277 111 F HN 0.846 nan 8.300 nan 0.000 0.446 112 C N 2.621 122.210 119.300 0.482 0.000 2.303 112 C HA 0.544 5.004 4.460 0.000 0.000 0.341 112 C C 1.704 176.881 174.990 0.311 0.000 1.244 112 C CA 0.614 59.839 59.018 0.344 0.000 1.765 112 C CB -0.169 27.727 27.740 0.259 0.000 2.379 112 C HN 1.141 nan 8.230 nan 0.000 0.530 113 T N 3.159 117.871 114.554 0.263 0.000 3.215 113 T HA 0.199 4.549 4.350 0.000 0.000 0.254 113 T C 0.714 175.423 174.700 0.016 0.000 1.149 113 T CA 0.552 62.763 62.100 0.185 0.000 1.042 113 T CB -0.309 68.664 68.868 0.176 0.000 0.966 113 T HN 1.077 nan 8.240 nan 0.000 0.534 114 A N 2.310 125.117 122.820 -0.022 0.000 2.388 114 A HA 0.534 4.854 4.320 0.000 0.000 0.257 114 A C -2.221 175.037 177.584 -0.543 0.000 1.095 114 A CA -1.776 50.041 52.037 -0.366 0.000 0.791 114 A CB -0.199 18.520 19.000 -0.468 0.000 1.029 114 A HN 0.214 nan 8.150 nan 0.000 0.489 115 P HA -0.024 nan 4.420 nan 0.000 0.248 115 P C 1.023 178.236 177.300 -0.145 0.000 1.127 115 P CA 2.603 65.490 63.100 -0.355 0.000 0.801 115 P CB -0.104 31.395 31.700 -0.336 0.000 0.732 116 G N 2.390 111.161 108.800 -0.049 0.000 2.179 116 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 116 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 116 G C 0.887 175.891 174.900 0.175 0.000 1.010 116 G CA 0.321 45.452 45.100 0.052 0.000 0.736 116 G HN 0.676 nan 8.290 nan 0.000 0.513 117 H N -0.328 118.728 119.070 -0.024 0.000 2.418 117 H HA 0.056 4.612 4.556 0.000 0.000 0.300 117 H C 2.810 178.118 175.328 -0.033 0.000 1.041 117 H CA 0.570 56.609 56.048 -0.015 0.000 1.364 117 H CB 0.102 29.882 29.762 0.030 0.000 1.439 117 H HN 0.450 nan 8.280 nan 0.000 0.540 118 S N 1.441 117.208 115.700 0.112 0.000 2.399 118 S HA -0.329 4.141 4.470 0.000 0.000 0.235 118 S C 2.469 177.064 174.600 -0.010 0.000 1.063 118 S CA 1.101 59.325 58.200 0.040 0.000 1.070 118 S CB -0.489 62.688 63.200 -0.037 0.000 0.904 118 S HN 0.551 nan 8.310 nan 0.000 0.456 119 A N 0.910 123.723 122.820 -0.013 0.000 1.929 119 A HA -0.165 4.156 4.320 0.000 0.000 0.221 119 A C 1.871 179.435 177.584 -0.034 0.000 1.211 119 A CA 2.021 54.041 52.037 -0.027 0.000 0.657 119 A CB -0.512 18.480 19.000 -0.014 0.000 0.827 119 A HN 0.561 nan 8.150 nan 0.000 0.462 120 L N -2.806 118.396 121.223 -0.035 0.000 3.174 120 L HA 0.271 4.611 4.340 0.000 0.000 0.283 120 L C 0.343 177.180 176.870 -0.055 0.000 1.187 120 L CA -0.265 54.549 54.840 -0.043 0.000 1.018 120 L CB 0.068 42.097 42.059 -0.050 0.000 1.433 120 L HN 0.231 nan 8.230 nan 0.000 0.593 121 M N 3.682 123.241 119.600 -0.068 0.000 3.396 121 M HA 0.258 4.738 4.480 0.000 0.000 0.255 121 M C -0.373 176.036 176.300 0.182 0.000 1.398 121 M CA 0.436 55.653 55.300 -0.138 0.000 1.554 121 M CB -0.248 32.174 32.600 -0.296 0.000 1.070 121 M HN 0.116 nan 8.290 nan 0.000 0.587 122 K N 0.337 120.832 120.400 0.158 0.000 2.658 122 K HA 0.851 5.172 4.320 0.000 0.000 0.293 122 K C -1.023 175.330 176.600 -0.412 0.000 1.026 122 K CA -0.365 55.899 56.287 -0.039 0.000 0.871 122 K CB 1.505 33.980 32.500 -0.043 0.000 1.524 122 K HN 0.439 nan 8.250 nan 0.000 0.400 123 G N -0.059 108.292 108.800 -0.749 0.000 2.333 123 G HA2 0.321 4.281 3.960 0.000 0.000 0.288 123 G HA3 0.321 4.281 3.960 0.000 0.000 0.288 123 G C -1.439 173.085 174.900 -0.626 0.000 1.286 123 G CA -0.026 44.603 45.100 -0.786 0.000 0.865 123 G HN 1.054 nan 8.290 nan 0.000 0.506 124 T N -1.762 112.650 114.554 -0.238 0.000 2.925 124 T HA 0.741 5.091 4.350 0.000 0.000 0.285 124 T C -0.491 174.433 174.700 0.373 0.000 1.021 124 T CA -0.629 61.528 62.100 0.094 0.000 1.042 124 T CB 2.091 70.996 68.868 0.062 0.000 1.037 124 T HN 1.212 nan 8.240 nan 0.000 0.481 125 L N 1.931 123.335 121.223 0.302 0.000 2.485 125 L HA 0.429 4.770 4.340 0.000 0.000 0.260 125 L C -0.558 176.439 176.870 0.211 0.000 0.998 125 L CA -0.370 54.631 54.840 0.269 0.000 0.883 125 L CB 1.410 43.642 42.059 0.288 0.000 1.196 125 L HN 0.864 nan 8.230 nan 0.000 0.443 126 T N 5.028 119.666 114.554 0.140 0.000 2.832 126 T HA 0.215 4.565 4.350 0.000 0.000 0.296 126 T C 0.156 174.892 174.700 0.060 0.000 0.968 126 T CA -0.196 61.967 62.100 0.104 0.000 1.107 126 T CB 1.406 70.314 68.868 0.067 0.000 0.916 126 T HN 0.384 nan 8.240 nan 0.000 0.517 127 L N 4.892 126.168 121.223 0.089 0.000 2.783 127 L HA 0.281 4.622 4.340 0.000 0.000 0.235 127 L C 0.881 177.767 176.870 0.027 0.000 1.260 127 L CA -0.418 54.448 54.840 0.044 0.000 1.184 127 L CB -0.885 41.242 42.059 0.114 0.000 1.472 127 L HN 0.737 nan 8.230 nan 0.000 0.426 128 K N 0.000 120.404 120.400 0.007 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.293 56.287 0.010 0.000 0.838 128 K CB 0.000 32.505 32.500 0.009 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543