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 1m5t_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKKVLIVEDN ELNMKLFHDL LEAQGYETLQ TREGLSALSI ARENKPDLIL DATA SEQUENCE MDIQLPEISG LEVTKWLKED DDLAHIPVVA VTAFAMKGDE ERIREGGCEA DATA SEQUENCE YISKPISVVH FLETIKRLLE RQP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.752 174.700 0.086 0.000 1.109 2 T CA 0.000 62.137 62.100 0.062 0.000 1.349 2 T CB 0.000 68.903 68.868 0.059 0.000 0.612 3 K N 1.880 122.361 120.400 0.135 0.000 2.401 3 K HA 0.363 4.689 4.320 0.009 0.000 0.278 3 K C -0.171 176.495 176.600 0.109 0.000 1.018 3 K CA -0.067 56.291 56.287 0.119 0.000 0.981 3 K CB 0.553 33.142 32.500 0.148 0.000 0.933 3 K HN 0.360 nan 8.250 nan 0.000 0.477 4 K N 1.408 121.824 120.400 0.027 0.000 2.259 4 K HA 0.430 4.755 4.320 0.009 0.000 0.252 4 K C -1.025 175.545 176.600 -0.050 0.000 0.936 4 K CA -0.890 55.406 56.287 0.015 0.000 0.810 4 K CB 2.162 34.677 32.500 0.026 0.000 1.143 4 K HN 0.138 nan 8.250 nan 0.000 0.427 5 V N 3.301 123.189 119.914 -0.044 0.000 2.448 5 V HA 0.243 4.368 4.120 0.009 0.000 0.295 5 V C -0.900 175.180 176.094 -0.022 0.000 1.025 5 V CA -0.962 61.292 62.300 -0.077 0.000 0.859 5 V CB 1.439 33.195 31.823 -0.111 0.000 0.988 5 V HN 0.551 nan 8.190 nan 0.000 0.431 6 L N 7.436 128.639 121.223 -0.033 0.000 2.260 6 L HA 0.576 4.921 4.340 0.009 0.000 0.289 6 L C -0.386 176.475 176.870 -0.015 0.000 1.057 6 L CA 0.421 55.254 54.840 -0.011 0.000 0.811 6 L CB 0.506 42.555 42.059 -0.017 0.000 1.184 6 L HN 0.524 nan 8.230 nan 0.000 0.429 7 I N 6.099 126.677 120.570 0.013 0.000 2.321 7 I HA 0.316 4.491 4.170 0.009 0.000 0.291 7 I C -0.594 175.541 176.117 0.029 0.000 0.998 7 I CA -0.791 60.515 61.300 0.009 0.000 1.227 7 I CB 1.486 39.529 38.000 0.072 0.000 1.368 7 I HN 0.271 nan 8.210 nan 0.000 0.466 8 V N 5.394 125.318 119.914 0.016 0.000 2.293 8 V HA 0.439 4.564 4.120 0.009 0.000 0.275 8 V C -0.355 175.776 176.094 0.061 0.000 1.021 8 V CA -0.366 61.957 62.300 0.037 0.000 0.815 8 V CB 0.825 32.666 31.823 0.030 0.000 1.025 8 V HN 0.738 nan 8.190 nan 0.000 0.448 9 E N 2.573 122.823 120.200 0.083 0.000 2.311 9 E HA 0.301 4.656 4.350 0.009 0.000 0.281 9 E C -0.072 176.576 176.600 0.081 0.000 0.905 9 E CA -0.395 56.071 56.400 0.110 0.000 0.778 9 E CB 2.046 31.863 29.700 0.196 0.000 1.240 9 E HN 0.486 nan 8.360 nan 0.000 0.410 10 D N 2.794 123.234 120.400 0.065 0.000 2.249 10 D HA -0.047 4.598 4.640 0.009 0.000 0.205 10 D C -0.028 176.293 176.300 0.035 0.000 0.962 10 D CA 0.421 54.448 54.000 0.046 0.000 0.860 10 D CB 0.268 41.093 40.800 0.041 0.000 0.955 10 D HN 0.326 nan 8.370 nan 0.000 0.505 11 N N 1.215 119.936 118.700 0.035 0.000 2.411 11 N HA -0.068 4.677 4.740 0.009 0.000 0.259 11 N C 0.778 176.290 175.510 0.004 0.000 1.103 11 N CA 0.094 53.151 53.050 0.011 0.000 0.954 11 N CB 1.078 39.563 38.487 -0.003 0.000 1.085 11 N HN 0.247 nan 8.380 nan 0.000 0.485 12 E N 4.001 124.198 120.200 -0.004 0.000 2.070 12 E HA -0.199 4.156 4.350 0.009 0.000 0.197 12 E C 1.479 178.062 176.600 -0.028 0.000 1.004 12 E CA 1.221 57.615 56.400 -0.010 0.000 0.805 12 E CB 0.147 29.840 29.700 -0.012 0.000 0.744 12 E HN 0.684 nan 8.360 nan 0.000 0.451 13 L N 0.521 121.716 121.223 -0.047 0.000 2.046 13 L HA -0.207 4.138 4.340 0.009 0.000 0.208 13 L C 2.264 179.053 176.870 -0.136 0.000 1.077 13 L CA 1.526 56.320 54.840 -0.077 0.000 0.747 13 L CB -0.515 41.498 42.059 -0.078 0.000 0.896 13 L HN 0.242 nan 8.230 nan 0.000 0.432 14 N N -0.531 118.074 118.700 -0.158 0.000 2.142 14 N HA -0.218 4.527 4.740 0.009 0.000 0.186 14 N C 1.850 177.202 175.510 -0.263 0.000 1.023 14 N CA 0.991 53.848 53.050 -0.321 0.000 0.852 14 N CB -0.086 38.272 38.487 -0.215 0.000 0.998 14 N HN 0.174 nan 8.380 nan 0.000 0.424 15 M N 1.807 121.399 119.600 -0.014 0.000 2.117 15 M HA -0.113 4.373 4.480 0.009 0.000 0.262 15 M C 1.557 177.919 176.300 0.104 0.000 1.065 15 M CA 1.657 57.031 55.300 0.123 0.000 1.114 15 M CB 0.009 32.663 32.600 0.091 0.000 1.361 15 M HN -0.091 nan 8.290 nan 0.000 0.408 16 K N -0.598 119.814 120.400 0.020 0.000 2.057 16 K HA -0.144 4.182 4.320 0.009 0.000 0.206 16 K C 1.895 178.522 176.600 0.045 0.000 1.050 16 K CA 1.485 57.801 56.287 0.048 0.000 0.935 16 K CB -0.581 31.921 32.500 0.003 0.000 0.715 16 K HN 0.301 nan 8.250 nan 0.000 0.439 17 L N 0.595 121.753 121.223 -0.107 0.000 2.017 17 L HA -0.142 4.203 4.340 0.009 0.000 0.208 17 L C 1.899 178.709 176.870 -0.101 0.000 1.073 17 L CA 1.744 56.476 54.840 -0.180 0.000 0.745 17 L CB -0.531 41.292 42.059 -0.394 0.000 0.894 17 L HN 0.005 nan 8.230 nan 0.000 0.432 18 F N -0.363 119.556 119.950 -0.051 0.000 2.102 18 F HA -0.231 4.300 4.527 0.006 0.000 0.298 18 F C 2.804 178.673 175.800 0.117 0.000 1.105 18 F CA 1.792 59.779 58.000 -0.022 0.000 1.239 18 F CB -1.370 37.624 39.000 -0.010 0.000 0.991 18 F HN 0.389 nan 8.300 nan 0.000 0.474 19 H N 0.401 119.617 119.070 0.242 0.000 2.321 19 H HA -0.155 4.407 4.556 0.010 0.000 0.300 19 H C 1.500 176.916 175.328 0.146 0.000 1.087 19 H CA 2.086 58.238 56.048 0.173 0.000 1.319 19 H CB -0.293 29.537 29.762 0.113 0.000 1.379 19 H HN 0.130 nan 8.280 nan 0.000 0.501 20 D N 0.822 121.231 120.400 0.015 0.000 2.123 20 D HA -0.121 4.525 4.640 0.009 0.000 0.196 20 D C 2.690 178.977 176.300 -0.022 0.000 0.992 20 D CA 0.895 54.868 54.000 -0.044 0.000 0.833 20 D CB -0.363 40.475 40.800 0.064 0.000 0.954 20 D HN 0.384 nan 8.370 nan 0.000 0.455 21 L N 0.018 121.293 121.223 0.087 0.000 2.046 21 L HA -0.120 4.226 4.340 0.009 0.000 0.208 21 L C 2.496 179.471 176.870 0.175 0.000 1.077 21 L CA 0.679 55.621 54.840 0.170 0.000 0.747 21 L CB -0.333 41.925 42.059 0.330 0.000 0.896 21 L HN 0.055 nan 8.230 nan 0.000 0.432 22 L N -0.554 120.786 121.223 0.195 0.000 2.072 22 L HA -0.185 4.160 4.340 0.009 0.000 0.205 22 L C 2.624 179.545 176.870 0.085 0.000 1.079 22 L CA 1.129 56.086 54.840 0.195 0.000 0.752 22 L CB -0.503 41.677 42.059 0.201 0.000 0.906 22 L HN 0.320 nan 8.230 nan 0.000 0.436 23 E N 0.717 120.865 120.200 -0.087 0.000 2.085 23 E HA -0.263 4.092 4.350 0.009 0.000 0.194 23 E C 2.175 178.727 176.600 -0.081 0.000 0.994 23 E CA 1.266 57.585 56.400 -0.136 0.000 0.801 23 E CB 0.014 29.519 29.700 -0.325 0.000 0.743 23 E HN 0.461 nan 8.360 nan 0.000 0.453 24 A N 0.584 123.370 122.820 -0.056 0.000 2.070 24 A HA -0.152 4.173 4.320 0.009 0.000 0.220 24 A C 1.937 179.481 177.584 -0.067 0.000 1.159 24 A CA 1.049 53.061 52.037 -0.041 0.000 0.656 24 A CB -0.152 18.843 19.000 -0.009 0.000 0.800 24 A HN 0.230 nan 8.150 nan 0.000 0.453 25 Q N -1.597 118.152 119.800 -0.084 0.000 2.403 25 Q HA 0.186 4.532 4.340 0.009 0.000 0.203 25 Q C 1.180 176.916 176.000 -0.441 0.000 0.932 25 Q CA 0.774 56.457 55.803 -0.200 0.000 0.945 25 Q CB 0.284 28.959 28.738 -0.105 0.000 1.045 25 Q HN 0.974 nan 8.270 nan 0.000 0.511 26 G N 0.156 108.770 108.800 -0.310 0.000 2.157 26 G HA2 -0.266 3.699 3.960 0.009 0.000 0.239 26 G HA3 -0.266 3.699 3.960 0.009 0.000 0.239 26 G C -0.253 174.473 174.900 -0.291 0.000 0.982 26 G CA -0.257 44.660 45.100 -0.305 0.000 0.650 26 G HN 0.333 nan 8.290 nan 0.000 0.527 27 Y N 1.054 121.338 120.300 -0.027 0.000 2.320 27 Y HA 0.569 5.123 4.550 0.006 0.000 0.324 27 Y C 1.035 176.930 175.900 -0.007 0.000 1.190 27 Y CA -0.791 57.297 58.100 -0.020 0.000 1.215 27 Y CB 0.823 39.265 38.460 -0.029 0.000 1.221 27 Y HN 0.160 nan 8.280 nan 0.000 0.486 28 E N 0.834 121.149 120.200 0.191 0.000 2.283 28 E HA 0.363 4.719 4.350 0.009 0.000 0.267 28 E C -0.614 176.062 176.600 0.127 0.000 1.045 28 E CA -0.653 55.825 56.400 0.129 0.000 0.884 28 E CB 1.482 31.240 29.700 0.097 0.000 1.106 28 E HN 0.644 nan 8.360 nan 0.000 0.408 29 T N -0.996 113.640 114.554 0.137 0.000 2.907 29 T HA 0.645 5.000 4.350 0.009 0.000 0.292 29 T C -0.632 174.130 174.700 0.103 0.000 1.043 29 T CA -0.887 61.291 62.100 0.132 0.000 1.003 29 T CB 0.748 69.743 68.868 0.212 0.000 1.084 29 T HN 0.254 nan 8.240 nan 0.000 0.483 30 L N 1.554 122.821 121.223 0.073 0.000 2.365 30 L HA 0.585 4.931 4.340 0.009 0.000 0.273 30 L C -0.345 176.557 176.870 0.053 0.000 1.000 30 L CA -0.827 54.043 54.840 0.051 0.000 0.819 30 L CB 2.161 44.238 42.059 0.030 0.000 1.284 30 L HN 0.721 nan 8.230 nan 0.000 0.418 31 Q N 1.502 121.330 119.800 0.046 0.000 2.375 31 Q HA 0.719 5.065 4.340 0.009 0.000 0.271 31 Q C -0.937 175.083 176.000 0.033 0.000 1.074 31 Q CA -0.614 55.217 55.803 0.047 0.000 0.808 31 Q CB 3.184 31.951 28.738 0.048 0.000 1.327 31 Q HN 0.530 nan 8.270 nan 0.000 0.441 32 T N -0.085 114.491 114.554 0.036 0.000 2.885 32 T HA 0.358 4.714 4.350 0.009 0.000 0.322 32 T C -0.508 174.215 174.700 0.037 0.000 1.387 32 T CA -0.446 61.671 62.100 0.029 0.000 1.041 32 T CB 1.290 70.171 68.868 0.022 0.000 1.287 32 T HN 0.653 nan 8.240 nan 0.000 0.491 33 R N 0.710 121.229 120.500 0.033 0.000 2.290 33 R HA 0.304 4.649 4.340 0.009 0.000 0.197 33 R C 0.093 176.416 176.300 0.039 0.000 0.913 33 R CA 0.228 56.351 56.100 0.038 0.000 1.040 33 R CB 0.553 30.872 30.300 0.031 0.000 0.992 33 R HN 0.550 nan 8.270 nan 0.000 0.500 34 E N -1.016 119.205 120.200 0.035 0.000 2.256 34 E HA 0.258 4.613 4.350 0.009 0.000 0.267 34 E C 0.329 176.956 176.600 0.044 0.000 0.892 34 E CA -0.542 55.882 56.400 0.039 0.000 0.775 34 E CB 1.804 31.523 29.700 0.031 0.000 1.207 34 E HN 0.066 nan 8.360 nan 0.000 0.420 35 G N 1.748 110.586 108.800 0.062 0.000 2.421 35 G HA2 -0.231 3.734 3.960 0.009 0.000 0.216 35 G HA3 -0.231 3.734 3.960 0.009 0.000 0.216 35 G C 1.279 176.218 174.900 0.065 0.000 1.171 35 G CA 0.636 45.786 45.100 0.082 0.000 0.775 35 G HN 0.399 nan 8.290 nan 0.000 0.543 36 L N 0.669 121.919 121.223 0.045 0.000 2.046 36 L HA -0.094 4.252 4.340 0.009 0.000 0.208 36 L C 3.095 179.941 176.870 -0.040 0.000 1.077 36 L CA 1.346 56.169 54.840 -0.027 0.000 0.747 36 L CB -0.448 41.586 42.059 -0.042 0.000 0.896 36 L HN 0.370 nan 8.230 nan 0.000 0.432 37 S N -0.221 115.472 115.700 -0.013 0.000 2.399 37 S HA -0.158 4.317 4.470 0.009 0.000 0.231 37 S C 2.129 176.723 174.600 -0.010 0.000 1.022 37 S CA 1.125 59.316 58.200 -0.014 0.000 0.983 37 S CB -0.065 63.134 63.200 -0.001 0.000 0.803 37 S HN 0.429 nan 8.310 nan 0.000 0.480 38 A N 1.392 124.214 122.820 0.003 0.000 1.933 38 A HA 0.047 4.372 4.320 0.009 0.000 0.218 38 A C 2.180 179.760 177.584 -0.006 0.000 1.175 38 A CA 1.397 53.438 52.037 0.006 0.000 0.628 38 A CB -0.734 18.280 19.000 0.023 0.000 0.814 38 A HN 0.585 nan 8.150 nan 0.000 0.444 39 L N -0.498 120.714 121.223 -0.018 0.000 2.056 39 L HA -0.161 4.184 4.340 0.009 0.000 0.207 39 L C 2.879 179.719 176.870 -0.050 0.000 1.078 39 L CA 1.427 56.242 54.840 -0.041 0.000 0.749 39 L CB -0.496 41.504 42.059 -0.098 0.000 0.901 39 L HN 0.331 nan 8.230 nan 0.000 0.433 40 S N 0.299 115.967 115.700 -0.055 0.000 2.353 40 S HA -0.158 4.317 4.470 0.009 0.000 0.222 40 S C 1.965 176.548 174.600 -0.027 0.000 1.035 40 S CA 1.417 59.590 58.200 -0.046 0.000 1.025 40 S CB -0.335 62.839 63.200 -0.043 0.000 0.902 40 S HN 0.292 nan 8.310 nan 0.000 0.440 41 I N 1.832 122.391 120.570 -0.018 0.000 2.286 41 I HA -0.214 3.962 4.170 0.009 0.000 0.248 41 I C 2.711 178.823 176.117 -0.008 0.000 1.115 41 I CA 1.030 62.324 61.300 -0.009 0.000 1.392 41 I CB -0.557 37.442 38.000 -0.003 0.000 1.065 41 I HN 0.263 nan 8.210 nan 0.000 0.418 42 A N 1.015 123.827 122.820 -0.013 0.000 1.908 42 A HA -0.209 4.117 4.320 0.009 0.000 0.218 42 A C 2.440 180.020 177.584 -0.006 0.000 1.181 42 A CA 1.551 53.579 52.037 -0.015 0.000 0.627 42 A CB -0.533 18.454 19.000 -0.021 0.000 0.818 42 A HN 0.325 nan 8.150 nan 0.000 0.445 43 R N -1.118 119.377 120.500 -0.008 0.000 2.073 43 R HA -0.105 4.240 4.340 0.009 0.000 0.229 43 R C 2.276 178.579 176.300 0.004 0.000 1.120 43 R CA 1.502 57.601 56.100 -0.000 0.000 0.967 43 R CB -0.227 30.066 30.300 -0.013 0.000 0.862 43 R HN 0.620 nan 8.270 nan 0.000 0.436 44 E N 0.799 120.998 120.200 -0.002 0.000 2.076 44 E HA -0.070 4.285 4.350 0.009 0.000 0.190 44 E C 1.284 177.888 176.600 0.007 0.000 0.979 44 E CA 1.219 57.619 56.400 0.001 0.000 0.807 44 E CB 0.086 29.784 29.700 -0.004 0.000 0.761 44 E HN 0.200 nan 8.360 nan 0.000 0.454 45 N N 0.623 119.327 118.700 0.007 0.000 2.299 45 N HA 0.021 4.766 4.740 0.009 0.000 0.187 45 N C -0.588 174.931 175.510 0.016 0.000 1.099 45 N CA 0.210 53.267 53.050 0.011 0.000 0.867 45 N CB 0.307 38.800 38.487 0.010 0.000 0.974 45 N HN 0.082 nan 8.380 nan 0.000 0.477 46 K N 1.372 121.783 120.400 0.018 0.000 4.040 46 K HA -0.135 4.190 4.320 0.009 0.000 0.279 46 K C -2.420 174.192 176.600 0.019 0.000 0.890 46 K CA 0.096 56.400 56.287 0.030 0.000 0.782 46 K CB -1.033 31.498 32.500 0.052 0.000 1.613 46 K HN 0.338 nan 8.250 nan 0.000 0.440 47 P HA -0.001 nan 4.420 nan 0.000 0.272 47 P C -0.080 177.198 177.300 -0.038 0.000 1.230 47 P CA -0.055 63.032 63.100 -0.021 0.000 0.788 47 P CB 0.644 32.324 31.700 -0.034 0.000 0.949 48 D N -0.150 120.219 120.400 -0.050 0.000 2.333 48 D HA 0.137 4.782 4.640 0.009 0.000 0.208 48 D C 0.555 176.791 176.300 -0.107 0.000 0.984 48 D CA 0.774 54.736 54.000 -0.062 0.000 0.873 48 D CB 0.584 41.346 40.800 -0.063 0.000 0.935 48 D HN 0.225 nan 8.370 nan 0.000 0.521 49 L N 0.247 121.395 121.223 -0.124 0.000 2.612 49 L HA 0.380 4.725 4.340 0.009 0.000 0.256 49 L C -1.956 174.844 176.870 -0.116 0.000 0.949 49 L CA -0.593 54.164 54.840 -0.138 0.000 0.867 49 L CB 2.550 44.496 42.059 -0.187 0.000 1.417 49 L HN -0.300 nan 8.230 nan 0.000 0.414 50 I N 4.317 124.826 120.570 -0.102 0.000 2.389 50 I HA 0.349 4.525 4.170 0.009 0.000 0.288 50 I C -1.131 174.938 176.117 -0.080 0.000 0.999 50 I CA -0.636 60.617 61.300 -0.077 0.000 1.129 50 I CB 1.918 39.884 38.000 -0.057 0.000 1.288 50 I HN 0.348 nan 8.210 nan 0.000 0.444 51 L N 7.952 129.119 121.223 -0.092 0.000 2.264 51 L HA 0.521 4.866 4.340 0.009 0.000 0.287 51 L C -0.565 176.249 176.870 -0.094 0.000 1.039 51 L CA -0.263 54.500 54.840 -0.127 0.000 0.829 51 L CB 1.052 42.976 42.059 -0.224 0.000 1.211 51 L HN 0.616 nan 8.230 nan 0.000 0.427 52 M N 4.596 124.167 119.600 -0.048 0.000 2.114 52 M HA 0.366 4.851 4.480 0.009 0.000 0.332 52 M C -0.761 175.554 176.300 0.024 0.000 1.014 52 M CA -0.197 55.101 55.300 -0.003 0.000 0.956 52 M CB 0.847 33.456 32.600 0.016 0.000 1.551 52 M HN 0.527 nan 8.290 nan 0.000 0.427 53 D N 4.383 124.810 120.400 0.044 0.000 2.348 53 D HA 0.086 4.732 4.640 0.009 0.000 0.253 53 D C 0.911 177.254 176.300 0.073 0.000 1.161 53 D CA -0.029 54.017 54.000 0.076 0.000 0.876 53 D CB 0.885 41.744 40.800 0.099 0.000 1.160 53 D HN 0.633 nan 8.370 nan 0.000 0.459 54 I N 2.652 123.271 120.570 0.081 0.000 2.439 54 I HA -0.176 4.000 4.170 0.009 0.000 0.251 54 I C 1.052 177.222 176.117 0.088 0.000 1.139 54 I CA 0.987 62.336 61.300 0.082 0.000 1.438 54 I CB -0.642 37.415 38.000 0.095 0.000 1.085 54 I HN 0.401 nan 8.210 nan 0.000 0.427 55 Q N 1.301 121.158 119.800 0.094 0.000 3.207 55 Q HA 0.350 4.696 4.340 0.009 0.000 0.335 55 Q C -0.341 175.704 176.000 0.074 0.000 1.374 55 Q CA 0.044 55.905 55.803 0.096 0.000 1.023 55 Q CB -0.091 28.713 28.738 0.110 0.000 1.576 55 Q HN 0.342 nan 8.270 nan 0.000 0.515 56 L N 0.674 121.938 121.223 0.068 0.000 2.436 56 L HA 0.174 4.519 4.340 0.009 0.000 0.265 56 L C -1.169 175.734 176.870 0.055 0.000 1.168 56 L CA -1.622 53.254 54.840 0.060 0.000 0.815 56 L CB 0.556 42.652 42.059 0.062 0.000 1.109 56 L HN 0.252 nan 8.230 nan 0.000 0.462 57 P HA -0.172 nan 4.420 nan 0.000 0.218 57 P C 0.882 178.207 177.300 0.041 0.000 1.149 57 P CA 0.946 64.071 63.100 0.042 0.000 0.817 57 P CB 0.176 31.897 31.700 0.035 0.000 0.785 58 E N -0.880 119.347 120.200 0.045 0.000 2.460 58 E HA 0.109 4.464 4.350 0.009 0.000 0.200 58 E C 0.532 177.165 176.600 0.054 0.000 1.011 58 E CA 0.138 56.567 56.400 0.047 0.000 0.912 58 E CB 0.199 29.927 29.700 0.048 0.000 0.953 58 E HN 0.269 nan 8.360 nan 0.000 0.494 59 I N 0.155 120.759 120.570 0.058 0.000 2.947 59 I HA 0.164 4.340 4.170 0.009 0.000 0.301 59 I C -1.388 174.760 176.117 0.051 0.000 1.453 59 I CA -0.693 60.642 61.300 0.059 0.000 0.984 59 I CB 2.219 40.275 38.000 0.094 0.000 1.333 59 I HN -0.034 nan 8.210 nan 0.000 0.475 60 S N 3.181 118.899 115.700 0.030 0.000 2.528 60 S HA 0.301 4.776 4.470 0.009 0.000 0.277 60 S C 1.185 175.805 174.600 0.033 0.000 1.297 60 S CA 0.404 58.620 58.200 0.027 0.000 1.052 60 S CB 1.246 64.446 63.200 -0.001 0.000 0.917 60 S HN 0.871 nan 8.310 nan 0.000 0.492 61 G N 4.262 113.089 108.800 0.046 0.000 2.479 61 G HA2 -0.108 3.857 3.960 0.009 0.000 0.220 61 G HA3 -0.108 3.857 3.960 0.009 0.000 0.220 61 G C 1.173 176.092 174.900 0.032 0.000 1.115 61 G CA 0.595 45.725 45.100 0.050 0.000 0.757 61 G HN 0.738 nan 8.290 nan 0.000 0.560 62 L N -0.086 121.144 121.223 0.011 0.000 2.141 62 L HA -0.008 4.338 4.340 0.009 0.000 0.209 62 L C 2.794 179.635 176.870 -0.049 0.000 1.094 62 L CA 0.918 55.750 54.840 -0.014 0.000 0.763 62 L CB -0.291 41.754 42.059 -0.025 0.000 0.908 62 L HN 0.287 nan 8.230 nan 0.000 0.437 63 E N -0.289 119.866 120.200 -0.075 0.000 2.152 63 E HA -0.136 4.219 4.350 0.009 0.000 0.192 63 E C 2.280 178.795 176.600 -0.141 0.000 0.983 63 E CA 0.987 57.273 56.400 -0.189 0.000 0.818 63 E CB 0.055 29.611 29.700 -0.240 0.000 0.758 63 E HN 0.319 nan 8.360 nan 0.000 0.467 64 V N 1.253 121.198 119.914 0.051 0.000 2.358 64 V HA -0.199 3.926 4.120 0.009 0.000 0.246 64 V C 2.297 178.494 176.094 0.171 0.000 1.047 64 V CA 1.946 64.385 62.300 0.232 0.000 1.035 64 V CB -0.681 31.255 31.823 0.189 0.000 0.658 64 V HN 0.277 nan 8.190 nan 0.000 0.452 65 T N -0.464 114.134 114.554 0.074 0.000 2.788 65 T HA -0.235 4.121 4.350 0.009 0.000 0.268 65 T C 1.946 176.673 174.700 0.044 0.000 1.044 65 T CA 1.727 63.858 62.100 0.052 0.000 1.139 65 T CB -0.174 68.707 68.868 0.022 0.000 0.867 65 T HN 0.439 nan 8.240 nan 0.000 0.454 66 K N -0.354 120.042 120.400 -0.006 0.000 2.057 66 K HA -0.119 4.207 4.320 0.009 0.000 0.207 66 K C 2.147 178.770 176.600 0.039 0.000 1.049 66 K CA 1.117 57.378 56.287 -0.044 0.000 0.931 66 K CB -0.096 32.306 32.500 -0.163 0.000 0.714 66 K HN 0.329 nan 8.250 nan 0.000 0.440 67 W N 1.337 122.635 121.300 -0.002 0.000 2.358 67 W HA -0.137 4.528 4.660 0.008 0.000 0.303 67 W C 1.821 178.338 176.519 -0.003 0.000 1.208 67 W CA 0.876 58.220 57.345 -0.002 0.000 1.274 67 W CB -0.697 28.762 29.460 -0.001 0.000 1.138 67 W HN 0.131 nan 8.180 nan 0.000 0.515 68 L N 0.342 121.702 121.223 0.229 0.000 2.042 68 L HA -0.249 4.097 4.340 0.009 0.000 0.210 68 L C 2.437 179.355 176.870 0.080 0.000 1.076 68 L CA 1.298 56.206 54.840 0.113 0.000 0.749 68 L CB -0.752 41.346 42.059 0.066 0.000 0.893 68 L HN -0.239 nan 8.230 nan 0.000 0.432 69 K N 0.103 120.546 120.400 0.071 0.000 2.366 69 K HA -0.070 4.255 4.320 0.009 0.000 0.198 69 K C 1.520 178.156 176.600 0.060 0.000 1.044 69 K CA 0.841 57.158 56.287 0.050 0.000 0.973 69 K CB -0.046 32.471 32.500 0.030 0.000 0.767 69 K HN 0.436 nan 8.250 nan 0.000 0.475 70 E N 0.578 120.831 120.200 0.087 0.000 2.479 70 E HA -0.034 4.322 4.350 0.009 0.000 0.193 70 E C -0.541 176.114 176.600 0.093 0.000 1.049 70 E CA -0.038 56.415 56.400 0.088 0.000 0.870 70 E CB 0.271 30.037 29.700 0.110 0.000 0.944 70 E HN 0.150 nan 8.360 nan 0.000 0.492 71 D N 0.382 120.836 120.400 0.089 0.000 2.441 71 D HA 0.041 4.686 4.640 0.009 0.000 0.231 71 D C 0.187 176.528 176.300 0.068 0.000 1.073 71 D CA -0.318 53.725 54.000 0.072 0.000 0.850 71 D CB 0.865 41.703 40.800 0.065 0.000 1.062 71 D HN -0.193 nan 8.370 nan 0.000 0.524 72 D N 2.716 123.153 120.400 0.061 0.000 2.403 72 D HA -0.106 4.539 4.640 0.009 0.000 0.227 72 D C 0.478 176.829 176.300 0.086 0.000 0.995 72 D CA 0.686 54.725 54.000 0.066 0.000 0.928 72 D CB 0.413 41.239 40.800 0.044 0.000 0.887 72 D HN 0.555 nan 8.370 nan 0.000 0.529 73 D N -0.449 120.002 120.400 0.085 0.000 2.327 73 D HA 0.074 4.719 4.640 0.009 0.000 0.205 73 D C 1.909 178.321 176.300 0.186 0.000 0.989 73 D CA 0.226 54.289 54.000 0.105 0.000 0.873 73 D CB 0.785 41.622 40.800 0.062 0.000 0.955 73 D HN 0.282 nan 8.370 nan 0.000 0.515 74 L N -0.189 121.108 121.223 0.124 0.000 2.781 74 L HA 0.315 4.660 4.340 0.009 0.000 0.245 74 L C 2.202 179.049 176.870 -0.039 0.000 1.118 74 L CA 0.070 54.927 54.840 0.029 0.000 0.918 74 L CB 0.197 42.259 42.059 0.005 0.000 1.246 74 L HN -0.176 nan 8.230 nan 0.000 0.526 75 A N 0.950 123.807 122.820 0.062 0.000 1.978 75 A HA -0.248 4.078 4.320 0.009 0.000 0.220 75 A C 2.143 179.736 177.584 0.016 0.000 1.170 75 A CA 1.935 53.996 52.037 0.040 0.000 0.636 75 A CB -0.868 18.174 19.000 0.071 0.000 0.810 75 A HN 0.653 nan 8.150 nan 0.000 0.448 76 H N -0.859 118.214 119.070 0.005 0.000 2.546 76 H HA 0.160 4.722 4.556 0.009 0.000 0.277 76 H C 0.414 175.738 175.328 -0.007 0.000 1.004 76 H CA 0.271 56.319 56.048 -0.001 0.000 1.231 76 H CB -0.705 29.055 29.762 -0.002 0.000 1.382 76 H HN 0.437 nan 8.280 nan 0.000 0.580 77 I N 5.181 125.405 120.570 -0.576 0.000 2.452 77 I HA 0.111 4.286 4.170 0.009 0.000 0.287 77 I C -1.959 174.054 176.117 -0.173 0.000 1.079 77 I CA -1.920 59.145 61.300 -0.392 0.000 1.387 77 I CB 1.061 38.837 38.000 -0.374 0.000 1.404 77 I HN 0.005 nan 8.210 nan 0.000 0.522 78 P HA 0.074 nan 4.420 nan 0.000 0.271 78 P C -0.685 176.568 177.300 -0.077 0.000 1.216 78 P CA -0.029 63.025 63.100 -0.078 0.000 0.771 78 P CB 1.185 32.841 31.700 -0.073 0.000 0.864 79 V N 4.626 124.510 119.914 -0.049 0.000 2.417 79 V HA 0.215 4.341 4.120 0.009 0.000 0.291 79 V C 0.345 176.428 176.094 -0.018 0.000 1.024 79 V CA -0.682 61.596 62.300 -0.036 0.000 0.861 79 V CB 2.021 33.834 31.823 -0.016 0.000 0.985 79 V HN 0.274 nan 8.190 nan 0.000 0.436 80 V N 4.584 124.481 119.914 -0.027 0.000 2.357 80 V HA 0.667 4.793 4.120 0.009 0.000 0.284 80 V C 0.576 176.686 176.094 0.027 0.000 1.018 80 V CA -0.565 61.734 62.300 -0.002 0.000 0.841 80 V CB 1.515 33.309 31.823 -0.048 0.000 0.991 80 V HN 0.975 nan 8.190 nan 0.000 0.437 81 A N 5.096 127.969 122.820 0.089 0.000 2.354 81 A HA 0.711 5.036 4.320 0.009 0.000 0.269 81 A C -0.349 177.318 177.584 0.139 0.000 1.109 81 A CA -0.296 51.804 52.037 0.106 0.000 0.800 81 A CB 0.789 19.865 19.000 0.127 0.000 1.045 81 A HN 0.687 nan 8.150 nan 0.000 0.489 82 V N 2.087 122.067 119.914 0.111 0.000 2.409 82 V HA 0.667 4.792 4.120 0.009 0.000 0.291 82 V C 0.240 176.415 176.094 0.134 0.000 1.020 82 V CA -0.153 62.231 62.300 0.140 0.000 0.848 82 V CB 1.338 33.242 31.823 0.135 0.000 0.990 82 V HN 1.060 nan 8.190 nan 0.000 0.430 83 T N 2.970 117.609 114.554 0.141 0.000 2.900 83 T HA 0.642 4.997 4.350 0.009 0.000 0.303 83 T C 0.716 175.413 174.700 -0.005 0.000 1.142 83 T CA 0.409 62.564 62.100 0.092 0.000 1.007 83 T CB 2.056 71.007 68.868 0.139 0.000 1.156 83 T HN 0.701 nan 8.240 nan 0.000 0.490 84 A N 2.481 125.188 122.820 -0.188 0.000 2.132 84 A HA 0.414 4.739 4.320 0.009 0.000 0.213 84 A C 0.035 177.239 177.584 -0.632 0.000 1.154 84 A CA 0.374 52.126 52.037 -0.476 0.000 0.753 84 A CB -0.250 18.298 19.000 -0.753 0.000 0.826 84 A HN 0.630 nan 8.150 nan 0.000 0.469 85 F N -0.751 119.225 119.950 0.043 0.000 2.403 85 F HA 0.594 5.127 4.527 0.010 0.000 0.355 85 F C 0.596 176.411 175.800 0.026 0.000 1.119 85 F CA -0.313 57.702 58.000 0.026 0.000 1.007 85 F CB 1.814 40.818 39.000 0.006 0.000 1.194 85 F HN 0.025 nan 8.300 nan 0.000 0.443 86 A N 4.808 127.729 122.820 0.169 0.000 2.705 86 A HA 0.479 4.804 4.320 0.009 0.000 0.294 86 A C 0.165 177.812 177.584 0.105 0.000 1.039 86 A CA -0.419 51.703 52.037 0.140 0.000 1.005 86 A CB -0.141 19.012 19.000 0.256 0.000 1.192 86 A HN 0.712 nan 8.150 nan 0.000 0.513 87 M N -0.226 119.425 119.600 0.085 0.000 2.163 87 M HA 0.196 4.681 4.480 0.009 0.000 0.305 87 M C 1.250 177.561 176.300 0.018 0.000 1.166 87 M CA -0.033 55.301 55.300 0.057 0.000 1.132 87 M CB 0.547 33.178 32.600 0.053 0.000 1.413 87 M HN 0.302 nan 8.290 nan 0.000 0.478 88 K N 1.018 121.429 120.400 0.018 0.000 2.089 88 K HA -0.188 4.137 4.320 0.009 0.000 0.210 88 K C 1.836 178.419 176.600 -0.028 0.000 1.048 88 K CA 1.851 58.139 56.287 0.001 0.000 0.926 88 K CB -0.631 31.875 32.500 0.009 0.000 0.714 88 K HN 0.977 nan 8.250 nan 0.000 0.448 89 G N 1.413 110.198 108.800 -0.024 0.000 2.432 89 G HA2 -0.247 3.718 3.960 0.009 0.000 0.219 89 G HA3 -0.247 3.718 3.960 0.009 0.000 0.219 89 G C 1.041 175.905 174.900 -0.060 0.000 1.135 89 G CA 0.978 46.055 45.100 -0.038 0.000 0.767 89 G HN 0.237 nan 8.290 nan 0.000 0.550 90 D N 0.582 120.945 120.400 -0.062 0.000 2.123 90 D HA 0.022 4.667 4.640 0.009 0.000 0.200 90 D C 2.745 178.928 176.300 -0.195 0.000 0.976 90 D CA 1.355 55.304 54.000 -0.085 0.000 0.831 90 D CB -0.350 40.439 40.800 -0.019 0.000 0.974 90 D HN 0.484 nan 8.370 nan 0.000 0.469 91 E N 1.568 121.604 120.200 -0.274 0.000 2.058 91 E HA -0.265 4.090 4.350 0.009 0.000 0.194 91 E C 1.875 178.325 176.600 -0.250 0.000 0.997 91 E CA 1.772 57.888 56.400 -0.472 0.000 0.801 91 E CB -0.795 28.718 29.700 -0.312 0.000 0.746 91 E HN 0.289 nan 8.360 nan 0.000 0.450 92 E N 0.089 120.210 120.200 -0.132 0.000 2.072 92 E HA -0.150 4.206 4.350 0.009 0.000 0.191 92 E C 2.213 178.769 176.600 -0.074 0.000 0.985 92 E CA 1.634 57.989 56.400 -0.076 0.000 0.801 92 E CB -0.153 29.518 29.700 -0.048 0.000 0.750 92 E HN 0.364 nan 8.360 nan 0.000 0.452 93 R N 0.358 120.809 120.500 -0.082 0.000 2.096 93 R HA 0.028 4.373 4.340 0.009 0.000 0.235 93 R C 2.189 178.449 176.300 -0.067 0.000 1.127 93 R CA 1.553 57.612 56.100 -0.067 0.000 0.968 93 R CB -0.618 29.643 30.300 -0.065 0.000 0.861 93 R HN 0.369 nan 8.270 nan 0.000 0.440 94 I N -0.003 120.509 120.570 -0.097 0.000 2.315 94 I HA -0.215 3.961 4.170 0.009 0.000 0.248 94 I C 2.850 178.941 176.117 -0.044 0.000 1.117 94 I CA 1.504 62.757 61.300 -0.078 0.000 1.404 94 I CB -0.421 37.495 38.000 -0.139 0.000 1.071 94 I HN 0.307 nan 8.210 nan 0.000 0.419 95 R N 1.017 121.488 120.500 -0.049 0.000 2.066 95 R HA -0.163 4.182 4.340 0.009 0.000 0.232 95 R C 1.911 178.204 176.300 -0.011 0.000 1.131 95 R CA 1.787 57.880 56.100 -0.011 0.000 0.955 95 R CB -1.547 28.750 30.300 -0.005 0.000 0.851 95 R HN 0.479 nan 8.270 nan 0.000 0.432 96 E N -0.114 120.072 120.200 -0.023 0.000 2.153 96 E HA -0.075 4.280 4.350 0.009 0.000 0.194 96 E C 2.267 178.854 176.600 -0.021 0.000 0.988 96 E CA 0.842 57.229 56.400 -0.021 0.000 0.811 96 E CB -0.176 29.507 29.700 -0.028 0.000 0.746 96 E HN 0.655 nan 8.360 nan 0.000 0.466 97 G N -0.157 108.629 108.800 -0.024 0.000 2.598 97 G HA2 0.008 3.973 3.960 0.009 0.000 0.215 97 G HA3 0.008 3.973 3.960 0.009 0.000 0.215 97 G C 1.086 175.979 174.900 -0.012 0.000 1.131 97 G CA 0.475 45.561 45.100 -0.023 0.000 0.785 97 G HN 0.438 nan 8.290 nan 0.000 0.539 98 G N -2.065 106.732 108.800 -0.004 0.000 2.163 98 G HA2 -0.241 3.725 3.960 0.009 0.000 0.213 98 G HA3 -0.241 3.725 3.960 0.009 0.000 0.213 98 G C 0.222 175.127 174.900 0.009 0.000 0.991 98 G CA -0.107 44.994 45.100 0.003 0.000 0.653 98 G HN 0.525 nan 8.290 nan 0.000 0.518 99 C N 0.732 120.042 119.300 0.016 0.000 2.514 99 C HA 0.540 5.005 4.460 0.009 0.000 0.392 99 C C 1.778 176.794 174.990 0.043 0.000 1.294 99 C CA 0.283 59.319 59.018 0.031 0.000 1.957 99 C CB 1.195 28.965 27.740 0.049 0.000 2.541 99 C HN 0.599 nan 8.230 nan 0.000 0.569 100 E N 1.429 121.648 120.200 0.031 0.000 2.274 100 E HA 0.161 4.516 4.350 0.009 0.000 0.194 100 E C 0.620 177.255 176.600 0.058 0.000 0.996 100 E CA 1.067 57.485 56.400 0.029 0.000 0.840 100 E CB 0.208 29.907 29.700 -0.002 0.000 0.772 100 E HN 0.868 nan 8.360 nan 0.000 0.491 101 A N -1.267 121.606 122.820 0.088 0.000 2.564 101 A HA 0.569 4.895 4.320 0.009 0.000 0.291 101 A C -1.849 175.880 177.584 0.242 0.000 1.102 101 A CA -0.444 51.677 52.037 0.140 0.000 0.660 101 A CB 0.631 19.641 19.000 0.017 0.000 1.283 101 A HN 0.283 nan 8.150 nan 0.000 0.430 102 Y N -1.034 119.315 120.300 0.082 0.000 2.544 102 Y HA 0.819 5.378 4.550 0.014 0.000 0.342 102 Y C -1.486 174.519 175.900 0.175 0.000 1.062 102 Y CA -1.789 56.372 58.100 0.101 0.000 1.023 102 Y CB 1.143 39.655 38.460 0.086 0.000 1.308 102 Y HN 0.470 nan 8.280 nan 0.000 0.457 103 I N 3.851 124.530 120.570 0.182 0.000 2.410 103 I HA 0.364 4.540 4.170 0.009 0.000 0.286 103 I C -0.083 176.158 176.117 0.206 0.000 1.009 103 I CA -0.723 60.681 61.300 0.174 0.000 1.111 103 I CB 1.385 39.534 38.000 0.248 0.000 1.262 103 I HN 0.849 nan 8.210 nan 0.000 0.443 104 S N 6.364 122.161 115.700 0.162 0.000 2.632 104 S HA 0.566 5.041 4.470 0.009 0.000 0.271 104 S C -0.186 174.460 174.600 0.077 0.000 1.260 104 S CA -0.800 57.491 58.200 0.152 0.000 1.010 104 S CB 1.832 65.123 63.200 0.153 0.000 0.965 104 S HN 0.481 nan 8.310 nan 0.000 0.534 105 K N 1.903 122.320 120.400 0.028 0.000 2.159 105 K HA 0.466 4.791 4.320 0.009 0.000 0.266 105 K C -2.328 174.253 176.600 -0.032 0.000 0.975 105 K CA -1.885 54.392 56.287 -0.017 0.000 0.865 105 K CB 0.712 33.178 32.500 -0.056 0.000 1.087 105 K HN 0.590 nan 8.250 nan 0.000 0.446 106 P HA 0.114 nan 4.420 nan 0.000 0.271 106 P C -0.363 176.926 177.300 -0.019 0.000 1.216 106 P CA -0.131 62.947 63.100 -0.037 0.000 0.771 106 P CB 0.532 32.209 31.700 -0.038 0.000 0.864 107 I N 1.509 122.059 120.570 -0.033 0.000 2.668 107 I HA -0.052 4.123 4.170 0.009 0.000 0.285 107 I C 1.228 177.355 176.117 0.016 0.000 1.168 107 I CA 0.380 61.676 61.300 -0.006 0.000 1.424 107 I CB 0.162 38.111 38.000 -0.086 0.000 1.377 107 I HN 0.362 nan 8.210 nan 0.000 0.560 108 S N 5.778 121.526 115.700 0.080 0.000 2.409 108 S HA 0.200 4.675 4.470 0.009 0.000 0.308 108 S C 1.082 175.784 174.600 0.170 0.000 1.080 108 S CA -0.805 57.456 58.200 0.100 0.000 1.081 108 S CB 0.779 64.042 63.200 0.105 0.000 1.009 108 S HN 0.457 nan 8.310 nan 0.000 0.502 109 V N 6.042 126.031 119.914 0.124 0.000 2.332 109 V HA -0.149 3.976 4.120 0.009 0.000 0.248 109 V C 2.299 178.535 176.094 0.236 0.000 1.055 109 V CA 2.038 64.449 62.300 0.186 0.000 1.038 109 V CB -0.586 31.302 31.823 0.109 0.000 0.651 109 V HN 0.811 nan 8.190 nan 0.000 0.450 110 V N -0.193 119.817 119.914 0.160 0.000 2.343 110 V HA -0.294 3.831 4.120 0.009 0.000 0.247 110 V C 2.411 178.588 176.094 0.138 0.000 1.051 110 V CA 2.476 64.852 62.300 0.127 0.000 1.036 110 V CB -0.910 30.968 31.823 0.091 0.000 0.654 110 V HN 0.727 nan 8.190 nan 0.000 0.451 111 H N -0.286 118.830 119.070 0.078 0.000 2.387 111 H HA -0.216 4.342 4.556 0.004 0.000 0.299 111 H C 1.937 177.311 175.328 0.077 0.000 1.090 111 H CA 2.105 58.181 56.048 0.047 0.000 1.332 111 H CB -0.348 29.428 29.762 0.023 0.000 1.386 111 H HN 0.377 nan 8.280 nan 0.000 0.516 112 F N 0.714 120.626 119.950 -0.063 0.000 2.069 112 F HA -0.183 4.347 4.527 0.004 0.000 0.298 112 F C 2.031 177.772 175.800 -0.098 0.000 1.113 112 F CA 1.752 59.699 58.000 -0.088 0.000 1.214 112 F CB -0.702 38.342 39.000 0.074 0.000 0.978 112 F HN 0.198 nan 8.300 nan 0.000 0.474 113 L N 0.117 121.259 121.223 -0.136 0.000 2.046 113 L HA -0.203 4.142 4.340 0.009 0.000 0.208 113 L C 2.569 179.318 176.870 -0.202 0.000 1.077 113 L CA 1.903 56.609 54.840 -0.222 0.000 0.747 113 L CB -0.925 41.137 42.059 0.006 0.000 0.896 113 L HN 0.293 nan 8.230 nan 0.000 0.432 114 E N -0.188 119.928 120.200 -0.141 0.000 2.077 114 E HA -0.214 4.141 4.350 0.009 0.000 0.193 114 E C 1.981 178.467 176.600 -0.190 0.000 0.989 114 E CA 1.864 58.191 56.400 -0.122 0.000 0.800 114 E CB 0.101 29.760 29.700 -0.068 0.000 0.746 114 E HN 0.393 nan 8.360 nan 0.000 0.452 115 T N 1.099 115.464 114.554 -0.314 0.000 2.737 115 T HA -0.096 4.259 4.350 0.009 0.000 0.265 115 T C 1.910 176.434 174.700 -0.292 0.000 1.038 115 T CA 1.232 63.137 62.100 -0.325 0.000 1.144 115 T CB -0.146 68.448 68.868 -0.457 0.000 0.866 115 T HN 0.181 nan 8.240 nan 0.000 0.434 116 I N 0.580 120.910 120.570 -0.401 0.000 2.315 116 I HA -0.154 4.021 4.170 0.009 0.000 0.248 116 I C 2.481 178.430 176.117 -0.280 0.000 1.117 116 I CA 1.293 62.354 61.300 -0.399 0.000 1.404 116 I CB -0.229 37.410 38.000 -0.602 0.000 1.071 116 I HN 0.223 nan 8.210 nan 0.000 0.419 117 K N 0.341 120.628 120.400 -0.188 0.000 2.097 117 K HA -0.204 4.122 4.320 0.009 0.000 0.206 117 K C 2.227 178.790 176.600 -0.062 0.000 1.049 117 K CA 1.149 57.403 56.287 -0.055 0.000 0.933 117 K CB -0.210 32.290 32.500 -0.001 0.000 0.717 117 K HN 0.212 nan 8.250 nan 0.000 0.442 118 R N 1.333 121.780 120.500 -0.089 0.000 2.073 118 R HA -0.112 4.233 4.340 0.009 0.000 0.234 118 R C 2.130 178.388 176.300 -0.069 0.000 1.134 118 R CA 1.309 57.369 56.100 -0.067 0.000 0.952 118 R CB -0.246 30.011 30.300 -0.072 0.000 0.850 118 R HN 0.118 nan 8.270 nan 0.000 0.433 119 L N 0.487 121.649 121.223 -0.102 0.000 2.141 119 L HA -0.123 4.222 4.340 0.009 0.000 0.209 119 L C 2.353 179.165 176.870 -0.097 0.000 1.094 119 L CA 0.846 55.629 54.840 -0.096 0.000 0.763 119 L CB -0.225 41.763 42.059 -0.118 0.000 0.908 119 L HN 0.286 nan 8.230 nan 0.000 0.437 120 L N -0.860 120.285 121.223 -0.130 0.000 2.179 120 L HA -0.064 4.281 4.340 0.009 0.000 0.208 120 L C 2.294 179.142 176.870 -0.037 0.000 1.096 120 L CA 0.701 55.464 54.840 -0.128 0.000 0.779 120 L CB -0.123 41.770 42.059 -0.276 0.000 0.922 120 L HN 0.243 nan 8.230 nan 0.000 0.443 121 E N 0.177 120.371 120.200 -0.010 0.000 2.431 121 E HA 0.034 4.390 4.350 0.009 0.000 0.200 121 E C 0.475 177.078 176.600 0.005 0.000 0.995 121 E CA -0.113 56.299 56.400 0.019 0.000 0.915 121 E CB 0.143 29.868 29.700 0.042 0.000 0.930 121 E HN 0.482 nan 8.360 nan 0.000 0.496 122 R N 1.859 122.354 120.500 -0.008 0.000 2.640 122 R HA 0.058 4.404 4.340 0.009 0.000 0.270 122 R C -0.002 176.297 176.300 -0.001 0.000 1.024 122 R CA 0.172 56.268 56.100 -0.006 0.000 1.085 122 R CB 0.319 30.612 30.300 -0.012 0.000 0.963 122 R HN -0.236 nan 8.270 nan 0.000 0.426 123 Q N 3.415 123.215 119.800 0.001 0.000 2.267 123 Q HA 0.299 4.644 4.340 0.009 0.000 0.255 123 Q C -1.449 174.552 176.000 0.003 0.000 0.923 123 Q CA -1.515 54.290 55.803 0.003 0.000 0.925 123 Q CB 1.013 29.753 28.738 0.003 0.000 1.195 123 Q HN 0.657 nan 8.270 nan 0.000 0.417 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.103 63.100 0.004 0.000 0.800 124 P CB 0.000 31.704 31.700 0.007 0.000 0.726