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 3ddv_1_A DATA FIRST_RESID 3 DATA SEQUENCE NRVPSSRTVS YFVAKPSSSE MEKLQLGPED SILRMERIRF ADDIPICFEV DATA SEQUENCE ASIPYSLVXX XXXXXXXXXX XXXXXXXXXX KIGHSNQTIS AVQASEQIAE DATA SEQUENCE YLEIKRGDAI LRVRQVSYFE NGLPFEYVRT QYAGSRFEFY LEK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.532 175.510 0.037 0.000 1.280 3 N CA 0.000 53.072 53.050 0.036 0.000 0.885 3 N CB 0.000 38.506 38.487 0.032 0.000 1.341 4 R N 1.711 122.239 120.500 0.047 0.000 2.457 4 R HA 0.365 4.705 4.340 -0.001 0.000 0.284 4 R C 0.117 176.449 176.300 0.053 0.000 1.024 4 R CA -0.394 55.736 56.100 0.050 0.000 1.025 4 R CB 2.157 32.495 30.300 0.063 0.000 1.063 4 R HN -0.069 nan 8.270 nan 0.000 0.493 5 V N 2.212 122.155 119.914 0.047 0.000 2.455 5 V HA 0.376 4.496 4.120 -0.001 0.000 0.273 5 V C -2.377 173.754 176.094 0.061 0.000 1.045 5 V CA -1.720 60.606 62.300 0.045 0.000 0.976 5 V CB 0.824 32.665 31.823 0.030 0.000 0.993 5 V HN 0.620 nan 8.190 nan 0.000 0.475 6 P HA 0.626 nan 4.420 nan 0.000 0.281 6 P C -0.992 176.360 177.300 0.088 0.000 1.264 6 P CA -0.329 62.824 63.100 0.089 0.000 0.824 6 P CB 1.490 33.234 31.700 0.074 0.000 1.092 7 S N -0.887 114.894 115.700 0.135 0.000 2.578 7 S HA 0.755 5.224 4.470 -0.001 0.000 0.272 7 S C -1.211 173.538 174.600 0.248 0.000 1.145 7 S CA -0.668 57.614 58.200 0.135 0.000 0.835 7 S CB 0.790 64.033 63.200 0.072 0.000 1.104 7 S HN 0.531 nan 8.310 nan 0.000 0.458 8 S N 0.708 116.533 115.700 0.207 0.000 2.588 8 S HA 0.806 5.276 4.470 -0.001 0.000 0.275 8 S C -1.025 173.709 174.600 0.225 0.000 1.130 8 S CA -1.050 57.290 58.200 0.234 0.000 0.855 8 S CB 1.933 65.182 63.200 0.083 0.000 1.116 8 S HN 1.040 nan 8.310 nan 0.000 0.472 9 R N 0.994 121.641 120.500 0.244 0.000 2.468 9 R HA 0.428 4.768 4.340 -0.001 0.000 0.302 9 R C -1.101 175.246 176.300 0.078 0.000 1.041 9 R CA -0.216 55.987 56.100 0.173 0.000 0.899 9 R CB 1.124 31.579 30.300 0.259 0.000 1.167 9 R HN 0.786 nan 8.270 nan 0.000 0.483 10 T N 3.338 117.929 114.554 0.062 0.000 2.829 10 T HA 0.010 4.359 4.350 -0.001 0.000 0.293 10 T C 1.050 175.788 174.700 0.063 0.000 0.970 10 T CA -0.118 62.016 62.100 0.057 0.000 1.168 10 T CB 1.327 70.265 68.868 0.117 0.000 0.911 10 T HN 0.360 nan 8.240 nan 0.000 0.535 11 V N 2.893 122.832 119.914 0.042 0.000 2.795 11 V HA 0.146 4.266 4.120 -0.001 0.000 0.243 11 V C 0.945 177.123 176.094 0.139 0.000 1.069 11 V CA 1.004 63.330 62.300 0.043 0.000 1.089 11 V CB 0.393 32.167 31.823 -0.082 0.000 0.756 11 V HN 1.014 nan 8.190 nan 0.000 0.471 12 S N -1.822 113.988 115.700 0.183 0.000 2.596 12 S HA 0.650 5.119 4.470 -0.001 0.000 0.270 12 S C -1.404 173.364 174.600 0.280 0.000 1.155 12 S CA -0.558 57.824 58.200 0.303 0.000 0.827 12 S CB 2.281 65.757 63.200 0.460 0.000 1.130 12 S HN 0.153 nan 8.310 nan 0.000 0.467 13 Y N 1.519 121.964 120.300 0.241 0.000 2.274 13 Y HA 0.550 5.099 4.550 -0.001 0.000 0.323 13 Y C -1.748 174.274 175.900 0.202 0.000 1.171 13 Y CA -0.958 57.180 58.100 0.064 0.000 1.163 13 Y CB 0.918 39.403 38.460 0.043 0.000 1.183 13 Y HN 0.956 nan 8.280 nan 0.000 0.424 14 F N 2.765 122.852 119.950 0.228 0.000 2.719 14 F HA 0.689 5.216 4.527 -0.001 0.000 0.309 14 F C -2.076 173.811 175.800 0.145 0.000 1.138 14 F CA -1.556 56.558 58.000 0.190 0.000 0.943 14 F CB 0.270 39.340 39.000 0.116 0.000 1.304 14 F HN 0.005 nan 8.300 nan 0.000 0.445 15 V N 2.216 122.332 119.914 0.338 0.000 2.614 15 V HA 0.764 4.884 4.120 -0.001 0.000 0.291 15 V C 0.344 176.602 176.094 0.274 0.000 1.049 15 V CA 0.546 62.977 62.300 0.218 0.000 1.038 15 V CB 0.456 32.328 31.823 0.082 0.000 0.980 15 V HN 1.270 nan 8.190 nan 0.000 0.481 16 A N 4.688 127.615 122.820 0.178 0.000 2.586 16 A HA 0.734 5.054 4.320 -0.001 0.000 0.290 16 A C -1.026 176.621 177.584 0.106 0.000 1.086 16 A CA -0.976 51.187 52.037 0.210 0.000 0.665 16 A CB 1.363 20.610 19.000 0.411 0.000 1.279 16 A HN 0.668 nan 8.150 nan 0.000 0.423 17 K N 1.636 122.091 120.400 0.092 0.000 2.172 17 K HA 0.536 4.856 4.320 -0.001 0.000 0.276 17 K C -2.397 174.247 176.600 0.074 0.000 1.013 17 K CA -1.642 54.681 56.287 0.061 0.000 0.913 17 K CB 0.894 33.419 32.500 0.040 0.000 1.055 17 K HN 0.540 nan 8.250 nan 0.000 0.461 18 P HA -0.023 nan 4.420 nan 0.000 0.272 18 P C -0.491 176.846 177.300 0.061 0.000 1.223 18 P CA -0.368 62.769 63.100 0.061 0.000 0.784 18 P CB 1.037 32.766 31.700 0.048 0.000 0.923 19 S N 0.842 116.584 115.700 0.070 0.000 2.641 19 S HA 0.129 4.599 4.470 -0.001 0.000 0.261 19 S C 1.432 176.062 174.600 0.051 0.000 1.257 19 S CA -0.115 58.124 58.200 0.066 0.000 0.983 19 S CB -0.065 63.184 63.200 0.083 0.000 0.990 19 S HN 0.385 nan 8.310 nan 0.000 0.572 20 S N 1.195 116.921 115.700 0.043 0.000 2.368 20 S HA -0.103 4.367 4.470 -0.001 0.000 0.225 20 S C 2.205 176.815 174.600 0.016 0.000 1.030 20 S CA 1.467 59.683 58.200 0.027 0.000 0.999 20 S CB -0.798 62.416 63.200 0.024 0.000 0.844 20 S HN 0.850 nan 8.310 nan 0.000 0.459 21 S N 1.883 117.605 115.700 0.037 0.000 2.387 21 S HA -0.032 4.438 4.470 -0.001 0.000 0.226 21 S C 1.648 176.215 174.600 -0.056 0.000 1.026 21 S CA 0.640 58.843 58.200 0.004 0.000 0.972 21 S CB -0.429 62.821 63.200 0.084 0.000 0.814 21 S HN 0.502 nan 8.310 nan 0.000 0.477 22 E N 1.447 121.684 120.200 0.061 0.000 2.070 22 E HA -0.146 4.203 4.350 -0.001 0.000 0.197 22 E C 2.088 178.669 176.600 -0.032 0.000 1.004 22 E CA 1.616 58.046 56.400 0.050 0.000 0.805 22 E CB -0.386 29.380 29.700 0.110 0.000 0.744 22 E HN 0.522 nan 8.360 nan 0.000 0.451 23 M N 0.191 119.785 119.600 -0.011 0.000 2.108 23 M HA -0.212 4.268 4.480 -0.001 0.000 0.261 23 M C 2.411 178.687 176.300 -0.041 0.000 1.066 23 M CA 1.463 56.756 55.300 -0.013 0.000 1.107 23 M CB -0.191 32.411 32.600 0.003 0.000 1.356 23 M HN 0.107 nan 8.290 nan 0.000 0.406 24 E N 0.523 120.683 120.200 -0.067 0.000 2.028 24 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 24 E C 1.818 178.340 176.600 -0.130 0.000 0.988 24 E CA 1.011 57.363 56.400 -0.079 0.000 0.799 24 E CB 0.236 29.890 29.700 -0.077 0.000 0.755 24 E HN 0.332 nan 8.360 nan 0.000 0.447 25 K N 0.042 120.280 120.400 -0.270 0.000 2.228 25 K HA -0.019 4.300 4.320 -0.001 0.000 0.202 25 K C 1.973 178.425 176.600 -0.246 0.000 1.051 25 K CA 0.545 56.612 56.287 -0.367 0.000 0.960 25 K CB 0.171 32.128 32.500 -0.905 0.000 0.743 25 K HN 0.279 nan 8.250 nan 0.000 0.458 26 L N 0.687 121.806 121.223 -0.174 0.000 2.607 26 L HA 0.089 4.429 4.340 -0.001 0.000 0.228 26 L C -0.141 176.722 176.870 -0.012 0.000 1.123 26 L CA 0.023 54.809 54.840 -0.089 0.000 0.890 26 L CB -0.212 41.817 42.059 -0.049 0.000 1.103 26 L HN 0.167 nan 8.230 nan 0.000 0.468 27 Q N 0.981 120.775 119.800 -0.009 0.000 2.459 27 Q HA -0.162 4.177 4.340 -0.001 0.000 0.322 27 Q C -0.893 175.126 176.000 0.031 0.000 1.427 27 Q CA 0.440 56.257 55.803 0.023 0.000 0.861 27 Q CB -1.476 27.297 28.738 0.058 0.000 1.137 27 Q HN 0.443 nan 8.270 nan 0.000 0.394 28 L N -1.233 120.002 121.223 0.020 0.000 2.283 28 L HA 0.903 5.243 4.340 -0.001 0.000 0.259 28 L C 0.813 177.697 176.870 0.024 0.000 1.027 28 L CA -0.972 53.886 54.840 0.030 0.000 0.828 28 L CB 1.724 43.803 42.059 0.033 0.000 1.380 28 L HN 0.176 nan 8.230 nan 0.000 0.425 29 G N -0.736 108.081 108.800 0.027 0.000 2.509 29 G HA2 0.536 4.495 3.960 -0.001 0.000 0.328 29 G HA3 0.536 4.495 3.960 -0.001 0.000 0.328 29 G C -2.349 172.566 174.900 0.024 0.000 1.194 29 G CA -1.220 43.893 45.100 0.023 0.000 0.967 29 G HN 0.370 nan 8.290 nan 0.000 0.488 30 P HA -0.046 nan 4.420 nan 0.000 0.225 30 P C 1.407 178.721 177.300 0.022 0.000 1.148 30 P CA 0.920 64.033 63.100 0.023 0.000 0.779 30 P CB 0.363 32.075 31.700 0.019 0.000 0.780 31 E N -0.857 119.355 120.200 0.020 0.000 2.400 31 E HA -0.024 4.326 4.350 -0.001 0.000 0.195 31 E C -0.153 176.458 176.600 0.018 0.000 1.012 31 E CA 0.413 56.822 56.400 0.016 0.000 0.875 31 E CB -0.749 28.959 29.700 0.014 0.000 0.859 31 E HN 0.168 nan 8.360 nan 0.000 0.498 32 D N 2.158 122.574 120.400 0.028 0.000 2.371 32 D HA 0.135 4.775 4.640 -0.001 0.000 0.256 32 D C -0.491 175.833 176.300 0.041 0.000 1.193 32 D CA 0.240 54.263 54.000 0.039 0.000 0.881 32 D CB 1.155 41.984 40.800 0.049 0.000 1.143 32 D HN -0.043 nan 8.370 nan 0.000 0.473 33 S N 1.456 117.179 115.700 0.038 0.000 2.586 33 S HA 0.508 4.978 4.470 -0.001 0.000 0.274 33 S C 0.323 174.987 174.600 0.107 0.000 1.281 33 S CA -0.736 57.481 58.200 0.028 0.000 1.035 33 S CB 0.750 63.894 63.200 -0.094 0.000 0.962 33 S HN 0.365 nan 8.310 nan 0.000 0.512 34 I N 0.057 120.685 120.570 0.096 0.000 2.846 34 I HA 0.702 4.872 4.170 -0.001 0.000 0.307 34 I C -0.968 175.216 176.117 0.112 0.000 1.053 34 I CA -1.219 60.146 61.300 0.107 0.000 1.050 34 I CB 0.706 38.731 38.000 0.041 0.000 1.239 34 I HN 0.363 nan 8.210 nan 0.000 0.439 35 L N 3.721 124.996 121.223 0.086 0.000 2.282 35 L HA 0.627 4.967 4.340 -0.001 0.000 0.288 35 L C -0.381 176.348 176.870 -0.235 0.000 1.033 35 L CA -0.207 54.634 54.840 0.002 0.000 0.807 35 L CB 0.728 42.821 42.059 0.055 0.000 1.209 35 L HN 0.847 nan 8.230 nan 0.000 0.423 36 R N 6.750 126.974 120.500 -0.460 0.000 2.473 36 R HA 0.632 4.971 4.340 -0.001 0.000 0.303 36 R C -1.236 174.596 176.300 -0.780 0.000 1.002 36 R CA -0.549 55.183 56.100 -0.614 0.000 0.884 36 R CB 0.973 30.821 30.300 -0.752 0.000 1.173 36 R HN 0.735 nan 8.270 nan 0.000 0.464 37 M N 2.042 121.231 119.600 -0.685 0.000 2.436 37 M HA 0.522 5.001 4.480 -0.001 0.000 0.331 37 M C -1.122 174.914 176.300 -0.440 0.000 1.135 37 M CA -0.571 54.324 55.300 -0.675 0.000 0.987 37 M CB 2.085 34.168 32.600 -0.862 0.000 1.687 37 M HN 0.475 nan 8.290 nan 0.000 0.445 38 E N 2.260 122.279 120.200 -0.302 0.000 2.241 38 E HA 0.567 4.917 4.350 -0.001 0.000 0.263 38 E C -1.281 175.164 176.600 -0.258 0.000 0.882 38 E CA -0.640 55.560 56.400 -0.334 0.000 0.769 38 E CB 2.883 32.532 29.700 -0.084 0.000 1.185 38 E HN 0.607 nan 8.360 nan 0.000 0.415 39 R N 2.264 122.522 120.500 -0.403 0.000 2.803 39 R HA 0.586 4.925 4.340 -0.001 0.000 0.276 39 R C -0.506 175.649 176.300 -0.242 0.000 0.978 39 R CA -0.854 55.102 56.100 -0.239 0.000 0.939 39 R CB 1.881 32.053 30.300 -0.214 0.000 1.179 39 R HN 0.426 nan 8.270 nan 0.000 0.472 40 I N 2.550 123.041 120.570 -0.132 0.000 2.354 40 I HA 0.374 4.544 4.170 -0.001 0.000 0.292 40 I C 0.093 175.985 176.117 -0.374 0.000 0.989 40 I CA -0.599 60.552 61.300 -0.248 0.000 1.188 40 I CB 1.383 39.163 38.000 -0.366 0.000 1.342 40 I HN 0.303 nan 8.210 nan 0.000 0.457 41 R N 5.878 126.136 120.500 -0.405 0.000 2.368 41 R HA 0.644 4.983 4.340 -0.001 0.000 0.302 41 R C -1.314 174.740 176.300 -0.411 0.000 1.002 41 R CA -0.525 55.408 56.100 -0.279 0.000 0.929 41 R CB 1.278 31.477 30.300 -0.168 0.000 1.073 41 R HN 0.348 nan 8.270 nan 0.000 0.464 42 F N 0.305 120.261 119.950 0.009 0.000 2.556 42 F HA 0.636 5.163 4.527 -0.001 0.000 0.327 42 F C 0.120 175.944 175.800 0.040 0.000 1.059 42 F CA -1.076 56.943 58.000 0.032 0.000 0.953 42 F CB 1.956 40.974 39.000 0.028 0.000 1.227 42 F HN 0.470 nan 8.300 nan 0.000 0.478 43 A N 1.075 124.050 122.820 0.259 0.000 2.332 43 A HA 0.586 4.906 4.320 -0.001 0.000 0.300 43 A C -0.817 176.860 177.584 0.156 0.000 1.153 43 A CA -0.661 51.480 52.037 0.174 0.000 0.764 43 A CB 0.327 19.415 19.000 0.147 0.000 1.174 43 A HN 0.839 nan 8.150 nan 0.000 0.467 44 D N 2.204 122.669 120.400 0.109 0.000 2.686 44 D HA -0.149 4.490 4.640 -0.001 0.000 0.235 44 D C -0.201 176.139 176.300 0.066 0.000 1.160 44 D CA 2.127 56.168 54.000 0.069 0.000 0.645 44 D CB -0.891 39.945 40.800 0.059 0.000 1.039 44 D HN 0.743 nan 8.370 nan 0.000 0.423 45 D N -1.399 119.038 120.400 0.061 0.000 2.837 45 D HA -0.223 4.417 4.640 -0.001 0.000 0.230 45 D C 0.256 176.667 176.300 0.184 0.000 1.152 45 D CA 0.809 54.806 54.000 -0.004 0.000 0.736 45 D CB -1.006 39.733 40.800 -0.101 0.000 1.084 45 D HN 0.536 nan 8.370 nan 0.000 0.429 46 I N 0.425 121.164 120.570 0.282 0.000 2.389 46 I HA 0.236 4.406 4.170 -0.001 0.000 0.288 46 I C -2.198 174.123 176.117 0.340 0.000 0.999 46 I CA -2.009 59.455 61.300 0.272 0.000 1.129 46 I CB 2.015 40.120 38.000 0.175 0.000 1.288 46 I HN -0.375 nan 8.210 nan 0.000 0.444 47 P HA 0.081 nan 4.420 nan 0.000 0.266 47 P C 0.110 177.430 177.300 0.032 0.000 1.195 47 P CA 0.117 63.193 63.100 -0.040 0.000 0.768 47 P CB 1.045 32.724 31.700 -0.036 0.000 0.838 48 I N 0.896 121.419 120.570 -0.078 0.000 3.873 48 I HA 0.121 4.291 4.170 -0.001 0.000 0.284 48 I C 0.793 176.747 176.117 -0.271 0.000 1.186 48 I CA 0.784 62.074 61.300 -0.018 0.000 1.362 48 I CB -0.391 37.614 38.000 0.009 0.000 1.432 48 I HN 0.431 nan 8.210 nan 0.000 0.454 49 C N -1.045 118.043 119.300 -0.353 0.000 3.170 49 C HA 0.678 5.138 4.460 -0.001 0.000 0.319 49 C C -0.849 173.983 174.990 -0.264 0.000 1.260 49 C CA -1.070 57.658 59.018 -0.483 0.000 1.374 49 C CB 1.525 28.781 27.740 -0.808 0.000 1.739 49 C HN 0.217 nan 8.230 nan 0.000 0.479 50 F N 2.011 121.754 119.950 -0.344 0.000 2.444 50 F HA 0.681 5.208 4.527 0.000 0.000 0.342 50 F C 0.011 175.668 175.800 -0.238 0.000 1.121 50 F CA -0.326 57.530 58.000 -0.240 0.000 0.997 50 F CB 1.005 39.940 39.000 -0.108 0.000 1.130 50 F HN 0.917 nan 8.300 nan 0.000 0.454 51 E N 5.888 125.565 120.200 -0.871 0.000 2.218 51 E HA 0.545 4.895 4.350 -0.001 0.000 0.263 51 E C -2.010 174.089 176.600 -0.835 0.000 0.879 51 E CA -0.701 55.294 56.400 -0.676 0.000 0.762 51 E CB 1.906 31.336 29.700 -0.450 0.000 1.166 51 E HN 0.493 nan 8.360 nan 0.000 0.415 52 V N 2.833 122.359 119.914 -0.647 0.000 2.459 52 V HA 0.756 4.876 4.120 -0.001 0.000 0.295 52 V C -0.290 175.536 176.094 -0.447 0.000 1.029 52 V CA -0.478 61.510 62.300 -0.521 0.000 0.874 52 V CB 1.255 32.855 31.823 -0.373 0.000 0.985 52 V HN 0.773 nan 8.190 nan 0.000 0.438 53 A N 3.579 126.154 122.820 -0.409 0.000 2.393 53 A HA 0.876 5.196 4.320 -0.001 0.000 0.306 53 A C -0.495 176.895 177.584 -0.324 0.000 1.050 53 A CA -0.486 51.334 52.037 -0.362 0.000 0.724 53 A CB 1.888 20.699 19.000 -0.316 0.000 1.248 53 A HN 0.668 nan 8.150 nan 0.000 0.424 54 S N 1.093 116.644 115.700 -0.248 0.000 2.594 54 S HA 0.669 5.139 4.470 -0.001 0.000 0.296 54 S C -0.930 173.607 174.600 -0.106 0.000 1.124 54 S CA -0.210 57.887 58.200 -0.171 0.000 1.011 54 S CB 0.985 64.129 63.200 -0.093 0.000 1.016 54 S HN 0.577 nan 8.310 nan 0.000 0.485 55 I N 3.804 124.326 120.570 -0.079 0.000 2.569 55 I HA 0.418 4.587 4.170 -0.001 0.000 0.296 55 I C -2.472 173.667 176.117 0.036 0.000 1.028 55 I CA -2.490 58.800 61.300 -0.016 0.000 1.082 55 I CB 2.344 40.339 38.000 -0.007 0.000 1.264 55 I HN 0.339 nan 8.210 nan 0.000 0.429 56 P HA -0.084 nan 4.420 nan 0.000 0.261 56 P C -0.117 177.265 177.300 0.136 0.000 1.183 56 P CA 0.435 63.602 63.100 0.111 0.000 0.761 56 P CB 0.182 31.955 31.700 0.122 0.000 0.785 57 Y N 3.899 124.224 120.300 0.040 0.000 2.293 57 Y HA -0.229 4.320 4.550 -0.001 0.000 0.291 57 Y C 2.328 178.257 175.900 0.048 0.000 1.137 57 Y CA 2.074 60.200 58.100 0.043 0.000 1.202 57 Y CB -0.208 38.277 38.460 0.042 0.000 0.990 57 Y HN 0.380 nan 8.280 nan 0.000 0.537 58 S N -0.287 115.550 115.700 0.229 0.000 2.465 58 S HA -0.157 4.313 4.470 -0.001 0.000 0.241 58 S C 1.742 176.371 174.600 0.049 0.000 1.000 58 S CA 1.123 59.406 58.200 0.138 0.000 0.964 58 S CB -0.663 62.615 63.200 0.131 0.000 0.763 58 S HN 0.482 nan 8.310 nan 0.000 0.512 59 L N 1.031 122.280 121.223 0.043 0.000 2.492 59 L HA 0.307 4.647 4.340 -0.001 0.000 0.223 59 L C 0.267 177.129 176.870 -0.013 0.000 1.132 59 L CA 0.434 55.304 54.840 0.051 0.000 0.850 59 L CB -0.546 41.597 42.059 0.140 0.000 0.966 59 L HN 0.346 nan 8.230 nan 0.000 0.454 84 I N 0.692 121.352 120.570 0.150 0.000 4.126 84 I HA 0.594 4.764 4.170 -0.001 0.000 0.245 84 I C 0.841 177.067 176.117 0.182 0.000 1.367 84 I CA -0.199 61.210 61.300 0.182 0.000 1.178 84 I CB 0.451 38.536 38.000 0.141 0.000 1.495 84 I HN 0.202 nan 8.210 nan 0.000 0.561 85 G N 1.243 110.152 108.800 0.180 0.000 3.068 85 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.685 85 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.685 85 G C -0.481 174.556 174.900 0.230 0.000 1.142 85 G CA -0.032 45.170 45.100 0.170 0.000 0.977 85 G HN 1.063 nan 8.290 nan 0.000 0.567 86 H N 0.062 119.230 119.070 0.163 0.000 2.760 86 H HA 0.898 5.454 4.556 -0.001 0.000 0.301 86 H C 0.452 175.870 175.328 0.150 0.000 1.498 86 H CA -0.223 55.901 56.048 0.125 0.000 1.525 86 H CB 1.675 31.492 29.762 0.092 0.000 1.771 86 H HN 1.487 nan 8.280 nan 0.000 0.827 87 S N -0.212 115.563 115.700 0.125 0.000 2.596 87 S HA 0.481 4.950 4.470 -0.001 0.000 0.270 87 S C -1.252 173.440 174.600 0.154 0.000 1.155 87 S CA -0.897 57.315 58.200 0.020 0.000 0.827 87 S CB 1.746 64.889 63.200 -0.095 0.000 1.130 87 S HN 1.073 nan 8.310 nan 0.000 0.467 88 N N -0.244 118.527 118.700 0.118 0.000 2.494 88 N HA 0.576 5.316 4.740 -0.001 0.000 0.270 88 N C -1.659 173.877 175.510 0.044 0.000 1.285 88 N CA -0.959 52.152 53.050 0.101 0.000 0.812 88 N CB 1.504 40.085 38.487 0.156 0.000 1.557 88 N HN 0.728 nan 8.380 nan 0.000 0.487 89 Q N -0.327 119.487 119.800 0.023 0.000 2.399 89 Q HA 0.693 5.033 4.340 -0.001 0.000 0.276 89 Q C -1.187 174.819 176.000 0.010 0.000 1.098 89 Q CA -0.962 54.843 55.803 0.002 0.000 0.827 89 Q CB 2.582 31.300 28.738 -0.034 0.000 1.386 89 Q HN 0.663 nan 8.270 nan 0.000 0.443 90 T N 0.946 115.510 114.554 0.017 0.000 2.923 90 T HA 0.613 4.962 4.350 -0.001 0.000 0.311 90 T C -1.205 173.519 174.700 0.039 0.000 1.183 90 T CA -0.460 61.657 62.100 0.030 0.000 1.020 90 T CB 0.921 69.817 68.868 0.047 0.000 1.165 90 T HN 0.366 nan 8.240 nan 0.000 0.482 91 I N 1.531 122.130 120.570 0.049 0.000 2.689 91 I HA 0.773 4.943 4.170 -0.001 0.000 0.299 91 I C 0.121 176.285 176.117 0.077 0.000 1.059 91 I CA -0.669 60.679 61.300 0.080 0.000 1.055 91 I CB 2.239 40.300 38.000 0.101 0.000 1.243 91 I HN 0.566 nan 8.210 nan 0.000 0.425 92 S N 2.488 118.241 115.700 0.088 0.000 2.873 92 S HA 0.904 5.373 4.470 -0.001 0.000 0.303 92 S C -1.873 172.772 174.600 0.075 0.000 1.222 92 S CA -0.302 57.941 58.200 0.072 0.000 0.923 92 S CB 1.830 65.067 63.200 0.061 0.000 1.286 92 S HN 0.804 nan 8.310 nan 0.000 0.571 93 A N 0.688 123.544 122.820 0.060 0.000 2.449 93 A HA 0.834 5.153 4.320 -0.001 0.000 0.302 93 A C -1.440 176.174 177.584 0.050 0.000 1.048 93 A CA -0.442 51.629 52.037 0.056 0.000 0.708 93 A CB 1.612 20.638 19.000 0.044 0.000 1.274 93 A HN 0.719 nan 8.150 nan 0.000 0.410 94 V N 1.425 121.371 119.914 0.052 0.000 3.130 94 V HA 0.396 4.516 4.120 -0.001 0.000 0.310 94 V C -0.343 175.773 176.094 0.036 0.000 1.158 94 V CA -0.605 61.721 62.300 0.044 0.000 1.029 94 V CB 2.271 34.125 31.823 0.051 0.000 1.057 94 V HN 1.015 nan 8.190 nan 0.000 0.436 95 Q N 1.299 121.114 119.800 0.025 0.000 2.293 95 Q HA 0.605 4.944 4.340 -0.001 0.000 0.251 95 Q C -0.050 175.955 176.000 0.008 0.000 0.930 95 Q CA -0.355 55.457 55.803 0.015 0.000 0.893 95 Q CB 1.540 30.283 28.738 0.008 0.000 1.215 95 Q HN 0.907 nan 8.270 nan 0.000 0.425 96 A N 2.427 125.248 122.820 0.001 0.000 2.438 96 A HA 0.219 4.539 4.320 -0.001 0.000 0.280 96 A C 0.445 178.004 177.584 -0.041 0.000 1.160 96 A CA -0.220 51.806 52.037 -0.018 0.000 0.821 96 A CB -0.152 18.838 19.000 -0.017 0.000 1.101 96 A HN 0.764 nan 8.150 nan 0.000 0.515 97 S N 1.849 117.514 115.700 -0.058 0.000 2.598 97 S HA 0.050 4.519 4.470 -0.001 0.000 0.256 97 S C 0.980 175.508 174.600 -0.120 0.000 1.350 97 S CA 0.585 58.738 58.200 -0.079 0.000 0.984 97 S CB 0.555 63.702 63.200 -0.088 0.000 0.930 97 S HN 0.765 nan 8.310 nan 0.000 0.577 98 E N -0.125 119.999 120.200 -0.125 0.000 2.046 98 E HA -0.180 4.170 4.350 -0.001 0.000 0.190 98 E C 2.260 178.714 176.600 -0.244 0.000 0.982 98 E CA 0.970 57.283 56.400 -0.145 0.000 0.800 98 E CB -0.253 29.379 29.700 -0.113 0.000 0.756 98 E HN 0.798 nan 8.360 nan 0.000 0.449 99 Q N 0.501 120.114 119.800 -0.312 0.000 2.029 99 Q HA -0.228 4.111 4.340 -0.001 0.000 0.209 99 Q C 2.234 177.720 176.000 -0.857 0.000 0.999 99 Q CA 2.016 57.471 55.803 -0.580 0.000 0.857 99 Q CB -0.156 28.306 28.738 -0.459 0.000 0.926 99 Q HN 0.360 nan 8.270 nan 0.000 0.415 100 I N 0.264 120.496 120.570 -0.563 0.000 2.252 100 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 100 I C 2.437 178.400 176.117 -0.256 0.000 1.102 100 I CA 0.817 61.848 61.300 -0.449 0.000 1.385 100 I CB -0.433 37.406 38.000 -0.267 0.000 1.064 100 I HN 0.273 nan 8.210 nan 0.000 0.414 101 A N 0.196 122.900 122.820 -0.193 0.000 1.940 101 A HA -0.269 4.051 4.320 -0.001 0.000 0.219 101 A C 2.324 179.853 177.584 -0.091 0.000 1.176 101 A CA 1.905 53.880 52.037 -0.103 0.000 0.631 101 A CB -0.573 18.378 19.000 -0.081 0.000 0.814 101 A HN 0.486 nan 8.150 nan 0.000 0.446 102 E N -1.111 118.990 120.200 -0.164 0.000 2.028 102 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 102 E C 1.819 178.425 176.600 0.010 0.000 0.988 102 E CA 1.098 57.435 56.400 -0.106 0.000 0.799 102 E CB -0.282 29.308 29.700 -0.183 0.000 0.755 102 E HN 0.810 nan 8.360 nan 0.000 0.447 103 Y N 0.157 120.391 120.300 -0.110 0.000 2.193 103 Y HA -0.189 4.361 4.550 -0.000 0.000 0.285 103 Y C 2.026 177.885 175.900 -0.069 0.000 1.166 103 Y CA 0.363 58.398 58.100 -0.109 0.000 1.181 103 Y CB 0.106 38.398 38.460 -0.280 0.000 0.976 103 Y HN 0.100 nan 8.280 nan 0.000 0.520 104 L N -0.131 121.144 121.223 0.086 0.000 2.700 104 L HA 0.106 4.446 4.340 -0.001 0.000 0.234 104 L C -0.221 176.690 176.870 0.069 0.000 1.156 104 L CA 0.086 54.958 54.840 0.054 0.000 0.946 104 L CB -0.131 41.945 42.059 0.028 0.000 1.216 104 L HN 0.164 nan 8.230 nan 0.000 0.493 105 E N 1.554 121.794 120.200 0.066 0.000 2.246 105 E HA -0.211 4.139 4.350 -0.001 0.000 0.211 105 E C -0.347 176.282 176.600 0.048 0.000 1.278 105 E CA 0.568 57.006 56.400 0.062 0.000 0.694 105 E CB -1.565 28.188 29.700 0.088 0.000 1.166 105 E HN 0.686 nan 8.360 nan 0.000 0.370 106 I N -4.108 116.479 120.570 0.028 0.000 3.352 106 I HA 0.530 4.699 4.170 -0.001 0.000 0.316 106 I C -0.761 175.358 176.117 0.003 0.000 1.214 106 I CA -1.567 59.748 61.300 0.024 0.000 0.934 106 I CB 1.725 39.749 38.000 0.039 0.000 1.310 106 I HN -0.204 nan 8.210 nan 0.000 0.475 107 K N 1.746 122.147 120.400 0.002 0.000 2.156 107 K HA 0.417 4.737 4.320 -0.001 0.000 0.271 107 K C -0.491 176.099 176.600 -0.017 0.000 0.995 107 K CA -0.790 55.492 56.287 -0.009 0.000 0.890 107 K CB 1.830 34.327 32.500 -0.005 0.000 1.073 107 K HN 0.554 nan 8.250 nan 0.000 0.454 108 R N 0.617 121.099 120.500 -0.030 0.000 2.500 108 R HA -0.137 4.202 4.340 -0.001 0.000 0.281 108 R C 0.797 177.086 176.300 -0.020 0.000 0.953 108 R CA 1.909 57.988 56.100 -0.034 0.000 1.108 108 R CB -0.248 30.028 30.300 -0.041 0.000 0.901 108 R HN 0.980 nan 8.270 nan 0.000 0.410 109 G N 2.791 111.581 108.800 -0.016 0.000 2.268 109 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.240 109 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.240 109 G C -0.253 174.648 174.900 0.002 0.000 1.010 109 G CA 0.211 45.307 45.100 -0.006 0.000 0.618 109 G HN 0.710 nan 8.290 nan 0.000 0.516 110 D N 1.420 121.822 120.400 0.004 0.000 2.478 110 D HA 0.471 5.111 4.640 -0.001 0.000 0.234 110 D C 0.821 177.134 176.300 0.021 0.000 1.154 110 D CA 1.082 55.091 54.000 0.014 0.000 0.874 110 D CB 0.859 41.671 40.800 0.020 0.000 1.198 110 D HN 0.862 nan 8.370 nan 0.000 0.455 111 A N 2.512 125.347 122.820 0.025 0.000 2.309 111 A HA 0.530 4.850 4.320 -0.001 0.000 0.290 111 A C 0.254 177.865 177.584 0.045 0.000 1.206 111 A CA -0.531 51.524 52.037 0.030 0.000 0.850 111 A CB -0.220 18.794 19.000 0.024 0.000 1.118 111 A HN 0.539 nan 8.150 nan 0.000 0.523 112 I N 0.401 121.004 120.570 0.055 0.000 2.608 112 I HA 0.551 4.721 4.170 -0.001 0.000 0.295 112 I C -0.652 175.517 176.117 0.086 0.000 1.049 112 I CA -1.095 60.254 61.300 0.081 0.000 1.063 112 I CB 1.691 39.750 38.000 0.098 0.000 1.248 112 I HN 0.423 nan 8.210 nan 0.000 0.424 113 L N 4.550 125.824 121.223 0.085 0.000 2.490 113 L HA 0.320 4.660 4.340 -0.001 0.000 0.274 113 L C 0.323 177.315 176.870 0.203 0.000 1.201 113 L CA 0.250 55.145 54.840 0.092 0.000 0.869 113 L CB 0.305 42.332 42.059 -0.053 0.000 1.123 113 L HN 0.679 nan 8.230 nan 0.000 0.484 114 R N 2.618 123.225 120.500 0.178 0.000 2.532 114 R HA 0.598 4.938 4.340 -0.001 0.000 0.297 114 R C -1.681 174.717 176.300 0.164 0.000 0.984 114 R CA -0.577 55.627 56.100 0.173 0.000 0.884 114 R CB 1.835 32.199 30.300 0.108 0.000 1.182 114 R HN 0.409 nan 8.270 nan 0.000 0.442 115 V N 4.666 124.682 119.914 0.169 0.000 2.547 115 V HA 0.566 4.685 4.120 -0.001 0.000 0.299 115 V C -0.010 176.108 176.094 0.039 0.000 1.040 115 V CA -0.765 61.600 62.300 0.109 0.000 0.913 115 V CB 1.807 33.701 31.823 0.118 0.000 0.992 115 V HN 0.731 nan 8.190 nan 0.000 0.449 116 R N 2.786 123.310 120.500 0.040 0.000 2.534 116 R HA 0.595 4.935 4.340 -0.001 0.000 0.301 116 R C -0.971 175.353 176.300 0.039 0.000 0.961 116 R CA -0.588 55.544 56.100 0.054 0.000 0.871 116 R CB 2.309 32.706 30.300 0.161 0.000 1.170 116 R HN 0.748 nan 8.270 nan 0.000 0.446 117 Q N 2.579 122.384 119.800 0.009 0.000 2.323 117 Q HA 0.447 4.787 4.340 -0.001 0.000 0.271 117 Q C -1.620 174.357 176.000 -0.038 0.000 1.048 117 Q CA -0.730 55.051 55.803 -0.037 0.000 0.792 117 Q CB 2.365 31.042 28.738 -0.102 0.000 1.280 117 Q HN 0.362 nan 8.270 nan 0.000 0.441 118 V N 2.584 122.422 119.914 -0.125 0.000 2.448 118 V HA 0.499 4.618 4.120 -0.001 0.000 0.295 118 V C -0.628 175.097 176.094 -0.615 0.000 1.025 118 V CA -0.603 61.477 62.300 -0.366 0.000 0.859 118 V CB 1.892 33.480 31.823 -0.393 0.000 0.988 118 V HN 0.808 nan 8.190 nan 0.000 0.431 119 S N 3.964 119.124 115.700 -0.901 0.000 2.509 119 S HA 0.809 5.279 4.470 -0.001 0.000 0.297 119 S C -1.202 172.598 174.600 -1.333 0.000 1.118 119 S CA -0.536 57.064 58.200 -1.001 0.000 1.074 119 S CB 1.138 63.682 63.200 -1.093 0.000 1.038 119 S HN 0.539 nan 8.310 nan 0.000 0.498 120 Y N 0.476 120.453 120.300 -0.538 0.000 2.485 120 Y HA 0.582 5.132 4.550 -0.001 0.000 0.345 120 Y C -0.143 175.759 175.900 0.002 0.000 0.998 120 Y CA -1.235 56.695 58.100 -0.283 0.000 1.059 120 Y CB 0.788 38.987 38.460 -0.436 0.000 1.234 120 Y HN 0.538 nan 8.280 nan 0.000 0.461 121 F N 0.640 120.844 119.950 0.423 0.000 2.403 121 F HA 0.162 4.689 4.527 -0.000 0.000 0.320 121 F C 1.562 177.474 175.800 0.186 0.000 1.176 121 F CA -0.431 57.689 58.000 0.200 0.000 1.206 121 F CB 0.572 39.618 39.000 0.076 0.000 1.235 121 F HN 0.597 nan 8.300 nan 0.000 0.565 122 E N 0.549 120.958 120.200 0.348 0.000 2.114 122 E HA -0.317 4.032 4.350 -0.001 0.000 0.199 122 E C 1.735 178.454 176.600 0.199 0.000 1.008 122 E CA 1.940 58.479 56.400 0.232 0.000 0.810 122 E CB -0.384 29.405 29.700 0.148 0.000 0.739 122 E HN 0.650 nan 8.360 nan 0.000 0.456 123 N N -0.169 118.647 118.700 0.193 0.000 2.348 123 N HA -0.120 4.619 4.740 -0.001 0.000 0.185 123 N C 1.349 176.950 175.510 0.152 0.000 1.019 123 N CA 1.581 54.717 53.050 0.142 0.000 0.880 123 N CB -0.307 38.247 38.487 0.112 0.000 0.965 123 N HN 0.304 nan 8.380 nan 0.000 0.437 124 G N -1.423 107.508 108.800 0.218 0.000 2.231 124 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.206 124 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.206 124 G C -0.354 174.714 174.900 0.280 0.000 0.996 124 G CA -0.008 45.185 45.100 0.156 0.000 0.645 124 G HN 0.465 nan 8.290 nan 0.000 0.498 125 L N 3.473 124.916 121.223 0.366 0.000 2.477 125 L HA 0.539 4.878 4.340 -0.001 0.000 0.272 125 L C -1.875 175.246 176.870 0.418 0.000 1.157 125 L CA -1.633 53.448 54.840 0.401 0.000 0.889 125 L CB 0.380 42.704 42.059 0.442 0.000 1.158 125 L HN -0.028 nan 8.230 nan 0.000 0.473 126 P HA 0.155 nan 4.420 nan 0.000 0.281 126 P C -0.655 176.587 177.300 -0.097 0.000 1.252 126 P CA 0.094 63.121 63.100 -0.122 0.000 0.778 126 P CB 0.424 32.047 31.700 -0.127 0.000 0.895 127 F N 0.292 119.960 119.950 -0.469 0.000 2.838 127 F HA 0.550 5.077 4.527 -0.000 0.000 0.329 127 F C -0.204 175.415 175.800 -0.300 0.000 1.116 127 F CA -0.479 57.294 58.000 -0.379 0.000 1.155 127 F CB 0.729 39.312 39.000 -0.695 0.000 1.106 127 F HN 0.220 nan 8.300 nan 0.000 0.538 128 E N 0.645 120.392 120.200 -0.755 0.000 2.451 128 E HA 0.201 4.550 4.350 -0.001 0.000 0.295 128 E C -2.411 173.967 176.600 -0.371 0.000 0.966 128 E CA -0.664 55.441 56.400 -0.492 0.000 0.808 128 E CB 1.818 31.180 29.700 -0.563 0.000 1.242 128 E HN 0.155 nan 8.360 nan 0.000 0.412 129 Y N 5.006 125.096 120.300 -0.350 0.000 2.332 129 Y HA 0.517 5.067 4.550 -0.001 0.000 0.326 129 Y C -1.802 173.955 175.900 -0.239 0.000 0.978 129 Y CA -0.873 57.054 58.100 -0.289 0.000 1.205 129 Y CB 1.221 39.549 38.460 -0.219 0.000 1.131 129 Y HN 0.298 nan 8.280 nan 0.000 0.462 130 V N 7.596 127.283 119.914 -0.378 0.000 2.555 130 V HA 0.758 4.878 4.120 -0.001 0.000 0.302 130 V C -1.381 174.427 176.094 -0.476 0.000 1.038 130 V CA -0.701 61.328 62.300 -0.452 0.000 0.887 130 V CB 1.680 33.318 31.823 -0.309 0.000 0.991 130 V HN 0.806 nan 8.190 nan 0.000 0.434 131 R N 3.701 123.912 120.500 -0.481 0.000 2.435 131 R HA 0.635 4.975 4.340 -0.001 0.000 0.308 131 R C -0.830 175.319 176.300 -0.251 0.000 0.975 131 R CA -0.321 55.573 56.100 -0.344 0.000 0.867 131 R CB 2.103 32.176 30.300 -0.379 0.000 1.171 131 R HN 0.813 nan 8.270 nan 0.000 0.470 132 T N 2.616 117.075 114.554 -0.159 0.000 2.797 132 T HA 0.298 4.648 4.350 -0.001 0.000 0.279 132 T C -0.851 173.797 174.700 -0.086 0.000 0.991 132 T CA -0.589 61.403 62.100 -0.181 0.000 0.979 132 T CB 1.544 70.305 68.868 -0.178 0.000 0.943 132 T HN 0.429 nan 8.240 nan 0.000 0.444 133 Q N 2.539 122.250 119.800 -0.150 0.000 2.321 133 Q HA 0.453 4.793 4.340 -0.001 0.000 0.270 133 Q C -1.688 174.196 176.000 -0.194 0.000 1.032 133 Q CA -0.711 55.082 55.803 -0.017 0.000 0.784 133 Q CB 1.153 29.944 28.738 0.087 0.000 1.264 133 Q HN 0.652 nan 8.270 nan 0.000 0.448 134 Y N 1.118 121.369 120.300 -0.083 0.000 2.310 134 Y HA 0.520 5.070 4.550 -0.001 0.000 0.326 134 Y C 0.405 176.241 175.900 -0.105 0.000 1.151 134 Y CA -0.509 57.452 58.100 -0.232 0.000 1.195 134 Y CB 1.669 39.875 38.460 -0.423 0.000 1.210 134 Y HN 0.731 nan 8.280 nan 0.000 0.483 135 A N 3.076 125.924 122.820 0.047 0.000 2.484 135 A HA 0.480 4.800 4.320 -0.001 0.000 0.268 135 A C 0.759 178.586 177.584 0.404 0.000 1.114 135 A CA 0.343 52.505 52.037 0.208 0.000 0.780 135 A CB -1.138 17.996 19.000 0.224 0.000 1.061 135 A HN 1.260 nan 8.150 nan 0.000 0.505 136 G N 1.778 110.725 108.800 0.244 0.000 2.870 136 G HA2 0.215 4.174 3.960 -0.001 0.000 0.685 136 G HA3 0.215 4.174 3.960 -0.001 0.000 0.685 136 G C 0.349 175.420 174.900 0.284 0.000 1.556 136 G CA 0.282 45.508 45.100 0.209 0.000 1.042 136 G HN 2.330 nan 8.290 nan 0.000 0.592 137 S N -0.233 115.558 115.700 0.152 0.000 3.488 137 S HA -0.118 4.351 4.470 -0.001 0.000 0.492 137 S C 1.367 175.994 174.600 0.044 0.000 0.779 137 S CA 2.081 60.324 58.200 0.071 0.000 1.378 137 S CB -0.872 62.364 63.200 0.060 0.000 0.924 137 S HN 2.677 nan 8.310 nan 0.000 0.719 138 R N 0.741 121.237 120.500 -0.007 0.000 1.703 138 R HA -0.122 4.218 4.340 -0.001 0.000 0.258 138 R C -0.698 175.488 176.300 -0.189 0.000 0.462 138 R CA 0.464 56.498 56.100 -0.111 0.000 1.599 138 R CB -1.343 28.862 30.300 -0.158 0.000 1.474 138 R HN 0.435 nan 8.270 nan 0.000 0.365 139 F N 3.139 123.016 119.950 -0.121 0.000 2.506 139 F HA 0.396 4.922 4.527 -0.001 0.000 0.351 139 F C 0.661 176.243 175.800 -0.362 0.000 1.136 139 F CA 0.868 58.722 58.000 -0.243 0.000 1.298 139 F CB 0.748 39.562 39.000 -0.309 0.000 1.145 139 F HN 0.090 nan 8.300 nan 0.000 0.593 140 E N 2.098 122.158 120.200 -0.234 0.000 2.356 140 E HA 0.425 4.774 4.350 -0.001 0.000 0.275 140 E C -1.490 174.873 176.600 -0.394 0.000 0.904 140 E CA -0.758 55.476 56.400 -0.277 0.000 0.757 140 E CB 2.317 31.959 29.700 -0.097 0.000 1.232 140 E HN 0.352 nan 8.360 nan 0.000 0.442 141 F N 1.042 121.012 119.950 0.033 0.000 2.556 141 F HA 0.475 5.001 4.527 -0.000 0.000 0.327 141 F C -0.725 175.159 175.800 0.139 0.000 1.059 141 F CA -1.077 56.955 58.000 0.054 0.000 0.953 141 F CB 1.508 40.502 39.000 -0.011 0.000 1.227 141 F HN 0.384 nan 8.300 nan 0.000 0.478 142 Y N 3.062 123.494 120.300 0.219 0.000 2.329 142 Y HA 0.633 5.183 4.550 -0.001 0.000 0.328 142 Y C -1.921 174.025 175.900 0.077 0.000 0.992 142 Y CA -1.165 57.001 58.100 0.111 0.000 1.151 142 Y CB 0.723 39.231 38.460 0.080 0.000 1.150 142 Y HN 0.367 nan 8.280 nan 0.000 0.450 143 L N 4.503 125.439 121.223 -0.477 0.000 2.322 143 L HA 0.639 4.979 4.340 -0.001 0.000 0.269 143 L C -0.591 175.971 176.870 -0.513 0.000 1.012 143 L CA -1.254 53.367 54.840 -0.365 0.000 0.815 143 L CB 1.901 43.851 42.059 -0.182 0.000 1.295 143 L HN 0.625 nan 8.230 nan 0.000 0.438 144 E N 0.462 120.487 120.200 -0.291 0.000 2.272 144 E HA 0.682 5.032 4.350 -0.001 0.000 0.269 144 E C -1.358 175.177 176.600 -0.108 0.000 0.877 144 E CA -0.560 55.718 56.400 -0.204 0.000 0.755 144 E CB 2.018 31.644 29.700 -0.123 0.000 1.192 144 E HN 0.508 nan 8.360 nan 0.000 0.422 145 K N 0.000 120.355 120.400 -0.076 0.000 2.780 145 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 145 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 145 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543