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 2j4t_1_B DATA FIRST_RESID 2 DATA SEQUENCE NERYEKFLRQ HYDAKPQGRD DRYcESMMKE RKLTSPcKDV NTFIHGTKKN DATA SEQUENCE IRAIcGKKGS PYGENFRISN SPFQITTcTH SRGSPWPPcG YRAFKDFRYI DATA SEQUENCE VIAcEDGWPV HFDESFISP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.419 175.510 -0.152 0.000 1.280 2 N CA 0.000 52.792 53.050 -0.430 0.000 0.885 2 N CB 0.000 38.015 38.487 -0.787 0.000 1.341 3 E N 1.475 121.613 120.200 -0.104 0.000 2.072 3 E HA -0.131 4.229 4.350 0.016 0.000 0.191 3 E C 1.339 177.937 176.600 -0.002 0.000 0.985 3 E CA 1.151 57.525 56.400 -0.042 0.000 0.801 3 E CB 0.158 29.835 29.700 -0.038 0.000 0.750 3 E HN 0.569 nan 8.360 nan 0.000 0.452 4 R N 0.185 120.693 120.500 0.014 0.000 2.275 4 R HA -0.049 4.301 4.340 0.016 0.000 0.199 4 R C 1.826 178.211 176.300 0.141 0.000 0.989 4 R CA 0.651 56.792 56.100 0.069 0.000 1.016 4 R CB -0.362 29.979 30.300 0.069 0.000 0.918 4 R HN 0.251 nan 8.270 nan 0.000 0.473 5 Y N 2.641 122.929 120.300 -0.020 0.000 2.263 5 Y HA -0.007 4.554 4.550 0.018 0.000 0.292 5 Y C 2.004 177.979 175.900 0.125 0.000 1.130 5 Y CA 1.150 59.274 58.100 0.040 0.000 1.179 5 Y CB 0.153 38.544 38.460 -0.116 0.000 0.998 5 Y HN -0.084 nan 8.280 nan 0.000 0.532 6 E N 0.872 121.020 120.200 -0.088 0.000 2.077 6 E HA -0.227 4.132 4.350 0.016 0.000 0.193 6 E C 2.097 178.648 176.600 -0.081 0.000 0.989 6 E CA 1.381 57.693 56.400 -0.146 0.000 0.800 6 E CB -0.374 29.294 29.700 -0.054 0.000 0.746 6 E HN 0.542 nan 8.360 nan 0.000 0.452 7 K N 0.264 120.661 120.400 -0.006 0.000 2.103 7 K HA -0.168 4.161 4.320 0.016 0.000 0.207 7 K C 2.137 178.743 176.600 0.010 0.000 1.048 7 K CA 1.020 57.310 56.287 0.005 0.000 0.930 7 K CB -0.297 32.230 32.500 0.045 0.000 0.716 7 K HN 0.031 nan 8.250 nan 0.000 0.444 8 F N 1.679 121.599 119.950 -0.051 0.000 2.095 8 F HA -0.166 4.373 4.527 0.020 0.000 0.298 8 F C 1.692 177.463 175.800 -0.049 0.000 1.104 8 F CA 1.450 59.464 58.000 0.022 0.000 1.232 8 F CB -0.132 38.917 39.000 0.081 0.000 0.987 8 F HN -0.034 nan 8.300 nan 0.000 0.475 9 L N -0.167 121.022 121.223 -0.056 0.000 2.093 9 L HA -0.179 4.171 4.340 0.016 0.000 0.208 9 L C 2.687 179.529 176.870 -0.046 0.000 1.085 9 L CA 1.430 56.221 54.840 -0.081 0.000 0.755 9 L CB -0.688 41.257 42.059 -0.191 0.000 0.904 9 L HN 0.106 nan 8.230 nan 0.000 0.435 10 R N 0.118 120.565 120.500 -0.087 0.000 2.073 10 R HA -0.192 4.157 4.340 0.016 0.000 0.234 10 R C 2.277 178.504 176.300 -0.121 0.000 1.134 10 R CA 1.712 57.772 56.100 -0.067 0.000 0.952 10 R CB -0.030 30.226 30.300 -0.073 0.000 0.850 10 R HN 0.444 nan 8.270 nan 0.000 0.433 11 Q N -1.590 118.006 119.800 -0.340 0.000 2.212 11 Q HA -0.051 4.298 4.340 0.016 0.000 0.199 11 Q C 0.669 176.037 176.000 -1.054 0.000 0.950 11 Q CA 0.807 56.192 55.803 -0.696 0.000 0.863 11 Q CB 0.457 28.631 28.738 -0.940 0.000 0.944 11 Q HN 0.553 nan 8.270 nan 0.000 0.465 12 H N -1.931 116.809 119.070 -0.550 0.000 2.662 12 H HA 0.162 4.727 4.556 0.015 0.000 0.268 12 H C -1.074 174.076 175.328 -0.297 0.000 1.152 12 H CA -0.167 55.465 56.048 -0.693 0.000 1.072 12 H CB 0.359 29.462 29.762 -1.098 0.000 1.660 12 H HN 0.102 nan 8.280 nan 0.000 0.584 13 Y N 1.651 121.916 120.300 -0.058 0.000 2.326 13 Y HA 0.401 4.965 4.550 0.024 0.000 0.329 13 Y C -1.398 174.577 175.900 0.125 0.000 0.973 13 Y CA -1.168 56.956 58.100 0.039 0.000 1.162 13 Y CB 1.318 39.787 38.460 0.014 0.000 1.147 13 Y HN -0.082 nan 8.280 nan 0.000 0.456 14 D N 4.587 124.688 120.400 -0.498 0.000 2.402 14 D HA 0.472 5.122 4.640 0.016 0.000 0.252 14 D C 0.395 176.453 176.300 -0.404 0.000 1.294 14 D CA 0.274 54.022 54.000 -0.419 0.000 0.948 14 D CB 1.552 42.284 40.800 -0.114 0.000 1.202 14 D HN 0.692 nan 8.370 nan 0.000 0.561 15 A N 4.203 126.626 122.820 -0.661 0.000 1.865 15 A HA -0.100 4.230 4.320 0.016 0.000 0.217 15 A C 0.686 178.222 177.584 -0.080 0.000 1.191 15 A CA 1.231 53.108 52.037 -0.266 0.000 0.623 15 A CB 0.004 18.972 19.000 -0.054 0.000 0.826 15 A HN 0.466 nan 8.150 nan 0.000 0.444 16 K N 0.706 121.047 120.400 -0.098 0.000 2.592 16 K HA 0.324 4.654 4.320 0.016 0.000 0.212 16 K C -2.913 173.594 176.600 -0.154 0.000 1.013 16 K CA -1.661 54.560 56.287 -0.109 0.000 1.034 16 K CB 1.555 34.015 32.500 -0.066 0.000 1.292 16 K HN 0.324 nan 8.250 nan 0.000 0.521 17 P HA 0.021 nan 4.420 nan 0.000 0.274 17 P C -0.849 176.250 177.300 -0.334 0.000 1.231 17 P CA -0.348 62.528 63.100 -0.372 0.000 0.790 17 P CB 1.015 32.192 31.700 -0.871 0.000 0.951 18 Q N 0.443 120.089 119.800 -0.255 0.000 2.321 18 Q HA 0.430 4.780 4.340 0.016 0.000 0.270 18 Q C 0.807 176.696 176.000 -0.185 0.000 1.032 18 Q CA 0.223 55.924 55.803 -0.171 0.000 0.784 18 Q CB 1.454 30.155 28.738 -0.062 0.000 1.264 18 Q HN 0.872 nan 8.270 nan 0.000 0.448 19 G N 4.340 113.030 108.800 -0.184 0.000 2.990 19 G HA2 -0.412 3.558 3.960 0.016 0.000 0.225 19 G HA3 -0.412 3.558 3.960 0.016 0.000 0.225 19 G C 0.246 175.016 174.900 -0.217 0.000 1.304 19 G CA 0.276 45.294 45.100 -0.136 0.000 0.816 19 G HN 0.737 nan 8.290 nan 0.000 0.528 20 R N 0.971 121.189 120.500 -0.469 0.000 3.502 20 R HA -0.195 4.155 4.340 0.016 0.000 0.266 20 R C 0.384 176.621 176.300 -0.105 0.000 1.077 20 R CA 1.545 57.302 56.100 -0.571 0.000 0.718 20 R CB -1.853 28.163 30.300 -0.474 0.000 1.120 20 R HN 0.927 nan 8.270 nan 0.000 0.457 21 D N -1.751 118.679 120.400 0.051 0.000 2.666 21 D HA 0.175 4.825 4.640 0.016 0.000 0.252 21 D C 0.603 177.015 176.300 0.187 0.000 1.143 21 D CA -0.660 53.402 54.000 0.104 0.000 1.096 21 D CB 0.049 40.886 40.800 0.062 0.000 1.260 21 D HN -0.242 nan 8.370 nan 0.000 0.633 22 D N -0.471 120.022 120.400 0.154 0.000 2.116 22 D HA -0.136 4.513 4.640 0.016 0.000 0.193 22 D C 2.007 178.401 176.300 0.158 0.000 0.998 22 D CA 1.351 55.453 54.000 0.169 0.000 0.836 22 D CB -0.077 40.806 40.800 0.139 0.000 0.951 22 D HN 0.338 nan 8.370 nan 0.000 0.449 23 R N -0.607 119.968 120.500 0.125 0.000 2.096 23 R HA -0.150 4.200 4.340 0.016 0.000 0.235 23 R C 2.341 178.687 176.300 0.076 0.000 1.127 23 R CA 0.814 56.970 56.100 0.092 0.000 0.968 23 R CB -0.477 29.864 30.300 0.069 0.000 0.861 23 R HN 0.340 nan 8.270 nan 0.000 0.440 24 Y N 0.839 121.133 120.300 -0.009 0.000 2.128 24 Y HA -0.315 4.226 4.550 -0.015 0.000 0.284 24 Y C 2.320 178.180 175.900 -0.068 0.000 1.154 24 Y CA 1.254 59.321 58.100 -0.056 0.000 1.149 24 Y CB -0.570 37.853 38.460 -0.062 0.000 0.976 24 Y HN -0.006 nan 8.280 nan 0.000 0.505 25 c N 0.863 119.427 118.600 -0.060 0.000 2.432 25 c HA -0.162 4.418 4.570 0.016 0.000 0.277 25 c C 2.557 176.530 174.090 -0.195 0.000 1.249 25 c CA 1.608 57.845 56.329 -0.154 0.000 1.725 25 c CB -1.022 41.534 42.510 0.076 0.000 2.028 25 c HN 0.638 nan 8.230 nan 0.000 0.477 26 E N 0.867 121.063 120.200 -0.007 0.000 2.268 26 E HA -0.137 4.222 4.350 0.016 0.000 0.195 26 E C 2.194 178.770 176.600 -0.041 0.000 0.995 26 E CA 1.494 57.937 56.400 0.071 0.000 0.836 26 E CB -0.040 29.756 29.700 0.159 0.000 0.763 26 E HN 0.814 nan 8.360 nan 0.000 0.491 27 S N -0.010 115.617 115.700 -0.121 0.000 2.421 27 S HA -0.003 4.476 4.470 0.016 0.000 0.224 27 S C 1.981 176.442 174.600 -0.230 0.000 1.035 27 S CA 0.228 58.343 58.200 -0.142 0.000 0.953 27 S CB 0.070 63.193 63.200 -0.128 0.000 0.810 27 S HN 0.043 nan 8.310 nan 0.000 0.497 28 M N 1.186 120.547 119.600 -0.399 0.000 2.132 28 M HA 0.138 4.628 4.480 0.016 0.000 0.263 28 M C 2.180 178.327 176.300 -0.256 0.000 1.065 28 M CA 1.254 56.249 55.300 -0.508 0.000 1.122 28 M CB -1.118 30.854 32.600 -1.045 0.000 1.365 28 M HN 0.328 nan 8.290 nan 0.000 0.411 29 M N -0.182 119.288 119.600 -0.217 0.000 2.159 29 M HA -0.184 4.306 4.480 0.016 0.000 0.263 29 M C 2.063 178.310 176.300 -0.089 0.000 1.063 29 M CA 1.486 56.688 55.300 -0.162 0.000 1.110 29 M CB -1.283 31.074 32.600 -0.405 0.000 1.374 29 M HN 0.270 nan 8.290 nan 0.000 0.411 30 K N 0.591 120.943 120.400 -0.080 0.000 2.001 30 K HA -0.159 4.171 4.320 0.016 0.000 0.208 30 K C 1.834 178.394 176.600 -0.066 0.000 1.048 30 K CA 1.448 57.703 56.287 -0.054 0.000 0.932 30 K CB -0.004 32.467 32.500 -0.048 0.000 0.715 30 K HN 0.309 nan 8.250 nan 0.000 0.437 31 E N -0.058 120.087 120.200 -0.093 0.000 2.097 31 E HA -0.171 4.189 4.350 0.016 0.000 0.196 31 E C 1.721 178.279 176.600 -0.070 0.000 1.000 31 E CA 0.993 57.339 56.400 -0.090 0.000 0.804 31 E CB 0.126 29.749 29.700 -0.127 0.000 0.740 31 E HN 0.150 nan 8.360 nan 0.000 0.454 32 R N 0.646 121.109 120.500 -0.063 0.000 2.320 32 R HA 0.082 4.432 4.340 0.016 0.000 0.211 32 R C -0.104 176.170 176.300 -0.043 0.000 0.931 32 R CA 0.117 56.195 56.100 -0.036 0.000 1.071 32 R CB -0.173 30.139 30.300 0.020 0.000 1.025 32 R HN 0.116 nan 8.270 nan 0.000 0.495 33 K N 0.506 120.879 120.400 -0.044 0.000 3.372 33 K HA -0.148 4.182 4.320 0.016 0.000 0.272 33 K C -0.404 176.172 176.600 -0.041 0.000 1.037 33 K CA 0.194 56.457 56.287 -0.040 0.000 0.777 33 K CB -0.905 31.574 32.500 -0.036 0.000 1.347 33 K HN -0.029 nan 8.250 nan 0.000 0.460 34 L N 0.226 121.425 121.223 -0.040 0.000 3.267 34 L HA 0.099 4.448 4.340 0.016 0.000 0.289 34 L C 1.464 178.333 176.870 -0.002 0.000 1.260 34 L CA 0.856 55.674 54.840 -0.037 0.000 1.034 34 L CB 0.657 42.672 42.059 -0.073 0.000 1.413 34 L HN 0.446 nan 8.230 nan 0.000 0.594 35 T N -4.937 109.615 114.554 -0.004 0.000 3.044 35 T HA 0.176 4.535 4.350 0.016 0.000 0.260 35 T C 0.672 175.354 174.700 -0.030 0.000 1.019 35 T CA 0.307 62.408 62.100 0.001 0.000 0.921 35 T CB 0.026 68.899 68.868 0.009 0.000 1.053 35 T HN 0.160 nan 8.240 nan 0.000 0.533 36 S N 2.371 118.055 115.700 -0.026 0.000 2.399 36 S HA 0.604 5.084 4.470 0.016 0.000 0.215 36 S C -1.851 172.740 174.600 -0.015 0.000 1.456 36 S CA -1.025 57.160 58.200 -0.026 0.000 1.199 36 S CB 0.621 63.806 63.200 -0.026 0.000 1.063 36 S HN 0.399 nan 8.310 nan 0.000 0.476 37 P HA 0.430 nan 4.420 nan 0.000 0.297 37 P C -0.446 176.824 177.300 -0.050 0.000 1.303 37 P CA -0.636 62.448 63.100 -0.025 0.000 0.753 37 P CB 0.320 32.017 31.700 -0.006 0.000 1.281 38 c N 0.562 119.087 118.600 -0.124 0.000 2.624 38 c HA 0.183 4.762 4.570 0.016 0.000 0.397 38 c C 1.070 175.093 174.090 -0.111 0.000 1.331 38 c CA -0.497 55.689 56.329 -0.238 0.000 1.716 38 c CB -1.828 40.170 42.510 -0.853 0.000 2.452 38 c HN 0.455 nan 8.230 nan 0.000 0.586 39 K N 3.147 123.571 120.400 0.041 0.000 2.412 39 K HA 0.016 4.346 4.320 0.016 0.000 0.281 39 K C 1.184 177.888 176.600 0.174 0.000 1.027 39 K CA -0.012 56.328 56.287 0.087 0.000 0.989 39 K CB 0.651 33.190 32.500 0.065 0.000 0.935 39 K HN 0.774 nan 8.250 nan 0.000 0.475 40 D N 2.824 123.319 120.400 0.157 0.000 2.106 40 D HA -0.185 4.465 4.640 0.016 0.000 0.191 40 D C 0.571 177.021 176.300 0.249 0.000 0.997 40 D CA 1.134 55.257 54.000 0.204 0.000 0.834 40 D CB -0.085 40.802 40.800 0.144 0.000 0.956 40 D HN 0.152 nan 8.370 nan 0.000 0.448 41 V N -0.861 119.169 119.914 0.194 0.000 3.048 41 V HA 0.541 4.671 4.120 0.016 0.000 0.303 41 V C -2.046 174.108 176.094 0.100 0.000 1.214 41 V CA -0.821 61.585 62.300 0.176 0.000 0.984 41 V CB 2.007 33.919 31.823 0.148 0.000 1.054 41 V HN 0.395 nan 8.190 nan 0.000 0.430 42 N N 2.095 120.811 118.700 0.027 0.000 2.452 42 N HA 0.593 5.343 4.740 0.016 0.000 0.277 42 N C -1.376 173.992 175.510 -0.236 0.000 1.078 42 N CA -0.258 52.718 53.050 -0.124 0.000 0.947 42 N CB 2.475 40.788 38.487 -0.290 0.000 1.655 42 N HN 0.663 nan 8.380 nan 0.000 0.490 43 T N 2.900 117.285 114.554 -0.282 0.000 2.794 43 T HA 0.475 4.835 4.350 0.016 0.000 0.280 43 T C -0.972 173.339 174.700 -0.648 0.000 0.987 43 T CA -0.082 61.794 62.100 -0.373 0.000 0.993 43 T CB 0.157 68.832 68.868 -0.320 0.000 0.939 43 T HN 0.244 nan 8.240 nan 0.000 0.449 44 F N 2.626 122.423 119.950 -0.254 0.000 2.420 44 F HA 0.541 5.082 4.527 0.024 0.000 0.342 44 F C 0.381 175.862 175.800 -0.531 0.000 1.113 44 F CA -1.204 56.607 58.000 -0.314 0.000 1.059 44 F CB 0.796 39.727 39.000 -0.114 0.000 1.128 44 F HN 0.355 nan 8.300 nan 0.000 0.475 45 I N 4.244 124.629 120.570 -0.309 0.000 2.353 45 I HA 0.230 4.409 4.170 0.016 0.000 0.293 45 I C -0.440 175.526 176.117 -0.251 0.000 0.992 45 I CA -0.655 60.470 61.300 -0.292 0.000 1.268 45 I CB 0.821 38.736 38.000 -0.141 0.000 1.387 45 I HN 0.414 nan 8.210 nan 0.000 0.478 46 H N 5.017 124.181 119.070 0.158 0.000 2.541 46 H HA 0.739 5.308 4.556 0.021 0.000 0.316 46 H C 0.250 175.721 175.328 0.238 0.000 1.043 46 H CA -0.649 55.464 56.048 0.108 0.000 1.232 46 H CB 1.353 31.146 29.762 0.052 0.000 1.406 46 H HN 0.875 nan 8.280 nan 0.000 0.469 47 G N 1.202 110.203 108.800 0.336 0.000 2.321 47 G HA2 0.128 4.098 3.960 0.016 0.000 0.298 47 G HA3 0.128 4.098 3.960 0.016 0.000 0.298 47 G C -0.573 174.595 174.900 0.446 0.000 1.385 47 G CA -0.636 44.689 45.100 0.376 0.000 0.856 47 G HN 0.572 nan 8.290 nan 0.000 0.584 48 T N -1.106 113.667 114.554 0.366 0.000 2.930 48 T HA 0.305 4.665 4.350 0.016 0.000 0.306 48 T C 1.623 176.541 174.700 0.364 0.000 1.045 48 T CA 0.635 62.946 62.100 0.351 0.000 1.134 48 T CB 1.264 70.261 68.868 0.215 0.000 0.961 48 T HN 0.936 nan 8.240 nan 0.000 0.545 49 K N 2.013 122.541 120.400 0.212 0.000 2.280 49 K HA -0.141 4.189 4.320 0.016 0.000 0.202 49 K C 1.997 178.666 176.600 0.115 0.000 1.047 49 K CA 0.674 56.944 56.287 -0.028 0.000 0.942 49 K CB -0.100 32.185 32.500 -0.357 0.000 0.739 49 K HN 0.505 nan 8.250 nan 0.000 0.457 50 K N 1.748 122.223 120.400 0.124 0.000 2.026 50 K HA -0.130 4.200 4.320 0.016 0.000 0.208 50 K C 1.433 178.105 176.600 0.120 0.000 1.048 50 K CA 1.483 57.828 56.287 0.097 0.000 0.929 50 K CB -0.160 32.391 32.500 0.086 0.000 0.713 50 K HN 0.240 nan 8.250 nan 0.000 0.439 51 N N 0.950 119.765 118.700 0.190 0.000 2.270 51 N HA -0.051 4.699 4.740 0.016 0.000 0.181 51 N C 2.041 177.750 175.510 0.332 0.000 1.016 51 N CA 0.782 53.979 53.050 0.245 0.000 0.870 51 N CB -0.073 38.577 38.487 0.271 0.000 0.979 51 N HN 0.265 nan 8.380 nan 0.000 0.431 52 I N 1.483 122.240 120.570 0.313 0.000 2.202 52 I HA -0.243 3.937 4.170 0.016 0.000 0.242 52 I C 2.880 179.066 176.117 0.115 0.000 1.091 52 I CA 1.273 62.692 61.300 0.198 0.000 1.368 52 I CB -0.307 37.842 38.000 0.248 0.000 1.058 52 I HN 0.143 nan 8.210 nan 0.000 0.410 53 R N 1.027 121.586 120.500 0.098 0.000 2.152 53 R HA 0.014 4.364 4.340 0.016 0.000 0.232 53 R C 2.248 178.516 176.300 -0.054 0.000 1.117 53 R CA 1.410 57.500 56.100 -0.016 0.000 0.981 53 R CB -1.677 28.578 30.300 -0.075 0.000 0.870 53 R HN 0.524 nan 8.270 nan 0.000 0.451 54 A N 0.760 123.589 122.820 0.014 0.000 2.121 54 A HA 0.096 4.426 4.320 0.016 0.000 0.218 54 A C 2.264 179.863 177.584 0.024 0.000 1.154 54 A CA 1.173 53.215 52.037 0.010 0.000 0.679 54 A CB -0.351 18.681 19.000 0.053 0.000 0.795 54 A HN 0.543 nan 8.150 nan 0.000 0.458 55 I N -0.844 119.757 120.570 0.052 0.000 2.493 55 I HA -0.267 3.913 4.170 0.016 0.000 0.254 55 I C 1.823 177.935 176.117 -0.007 0.000 1.160 55 I CA 0.670 61.998 61.300 0.048 0.000 1.445 55 I CB -0.341 37.687 38.000 0.045 0.000 1.086 55 I HN 0.338 nan 8.210 nan 0.000 0.433 56 c N 0.811 119.381 118.600 -0.050 0.000 2.500 56 c HA 0.141 4.721 4.570 0.016 0.000 0.273 56 c C 1.831 175.872 174.090 -0.082 0.000 1.428 56 c CA 0.445 56.725 56.329 -0.082 0.000 1.766 56 c CB -1.675 40.749 42.510 -0.142 0.000 1.817 56 c HN 0.647 nan 8.230 nan 0.000 0.543 57 G N -0.234 108.526 108.800 -0.067 0.000 3.407 57 G HA2 0.435 4.405 3.960 0.016 0.000 0.187 57 G HA3 0.435 4.405 3.960 0.016 0.000 0.187 57 G C 1.334 176.217 174.900 -0.028 0.000 1.262 57 G CA 0.634 45.697 45.100 -0.061 0.000 0.808 57 G HN 0.175 nan 8.290 nan 0.000 0.687 58 K N -0.611 119.775 120.400 -0.024 0.000 2.280 58 K HA 0.215 4.544 4.320 0.016 0.000 0.202 58 K C 1.983 178.590 176.600 0.012 0.000 1.047 58 K CA 2.160 58.443 56.287 -0.007 0.000 0.942 58 K CB -1.053 31.440 32.500 -0.010 0.000 0.739 58 K HN 0.888 nan 8.250 nan 0.000 0.457 59 K N 0.790 121.205 120.400 0.025 0.000 2.577 59 K HA 0.502 4.831 4.320 0.016 0.000 0.210 59 K C 0.676 177.321 176.600 0.076 0.000 1.048 59 K CA 0.224 56.545 56.287 0.057 0.000 1.188 59 K CB -0.249 32.300 32.500 0.082 0.000 0.910 59 K HN 0.820 nan 8.250 nan 0.000 0.483 60 G N -1.123 107.704 108.800 0.045 0.000 2.708 60 G HA2 0.586 4.556 3.960 0.016 0.000 0.289 60 G HA3 0.586 4.556 3.960 0.016 0.000 0.289 60 G C -1.228 173.686 174.900 0.022 0.000 1.416 60 G CA -0.312 44.813 45.100 0.041 0.000 0.829 60 G HN 0.221 nan 8.290 nan 0.000 0.480 61 S N 0.884 116.594 115.700 0.016 0.000 2.549 61 S HA 0.717 5.197 4.470 0.016 0.000 0.280 61 S C -2.914 171.713 174.600 0.044 0.000 1.109 61 S CA -0.905 57.308 58.200 0.020 0.000 0.905 61 S CB 2.863 66.070 63.200 0.011 0.000 1.081 61 S HN 0.640 nan 8.310 nan 0.000 0.477 62 P HA 0.079 nan 4.420 nan 0.000 0.268 62 P C -1.337 176.060 177.300 0.162 0.000 1.204 62 P CA 0.032 63.181 63.100 0.081 0.000 0.768 62 P CB 0.235 31.963 31.700 0.047 0.000 0.842 63 Y N 2.794 123.096 120.300 0.004 0.000 2.511 63 Y HA 0.458 5.018 4.550 0.017 0.000 0.356 63 Y C 0.476 176.404 175.900 0.047 0.000 1.002 63 Y CA 0.142 58.234 58.100 -0.012 0.000 1.127 63 Y CB 0.153 38.560 38.460 -0.089 0.000 1.137 63 Y HN 0.876 nan 8.280 nan 0.000 0.652 64 G N 1.452 110.221 108.800 -0.052 0.000 2.498 64 G HA2 -0.212 3.757 3.960 0.016 0.000 0.651 64 G HA3 -0.212 3.757 3.960 0.016 0.000 0.651 64 G C 0.131 175.040 174.900 0.015 0.000 1.284 64 G CA -0.370 44.691 45.100 -0.065 0.000 0.950 64 G HN 0.287 nan 8.290 nan 0.000 0.511 65 E N 0.145 120.351 120.200 0.010 0.000 2.204 65 E HA -0.049 4.311 4.350 0.016 0.000 0.194 65 E C 1.842 178.426 176.600 -0.027 0.000 0.989 65 E CA 1.243 57.641 56.400 -0.005 0.000 0.824 65 E CB -0.015 29.678 29.700 -0.012 0.000 0.756 65 E HN 0.468 nan 8.360 nan 0.000 0.477 66 N N -0.850 117.834 118.700 -0.027 0.000 2.227 66 N HA 0.092 4.842 4.740 0.016 0.000 0.196 66 N C -0.094 175.162 175.510 -0.424 0.000 1.142 66 N CA 0.106 53.016 53.050 -0.234 0.000 0.887 66 N CB 0.708 38.983 38.487 -0.354 0.000 1.022 66 N HN -0.007 nan 8.380 nan 0.000 0.500 67 F N 0.622 120.566 119.950 -0.009 0.000 2.613 67 F HA 0.543 5.079 4.527 0.016 0.000 0.342 67 F C 0.516 176.331 175.800 0.026 0.000 1.066 67 F CA -0.864 57.143 58.000 0.012 0.000 1.002 67 F CB 1.207 40.223 39.000 0.027 0.000 1.319 67 F HN -0.446 nan 8.300 nan 0.000 0.495 68 R N 1.119 121.757 120.500 0.229 0.000 2.686 68 R HA 0.588 4.938 4.340 0.016 0.000 0.283 68 R C -1.508 174.802 176.300 0.018 0.000 0.978 68 R CA -0.736 55.428 56.100 0.105 0.000 0.897 68 R CB 2.784 33.106 30.300 0.036 0.000 1.192 68 R HN 0.768 nan 8.270 nan 0.000 0.457 69 I N 1.034 121.565 120.570 -0.065 0.000 2.530 69 I HA 0.265 4.445 4.170 0.016 0.000 0.297 69 I C 0.236 176.307 176.117 -0.076 0.000 1.011 69 I CA -0.412 60.741 61.300 -0.245 0.000 1.107 69 I CB 1.850 39.497 38.000 -0.588 0.000 1.285 69 I HN 0.749 nan 8.210 nan 0.000 0.436 70 S N 4.869 120.575 115.700 0.011 0.000 2.564 70 S HA 0.201 4.681 4.470 0.016 0.000 0.278 70 S C 0.538 175.277 174.600 0.232 0.000 1.333 70 S CA -0.618 57.690 58.200 0.181 0.000 1.048 70 S CB 0.891 64.308 63.200 0.362 0.000 0.900 70 S HN 0.724 nan 8.310 nan 0.000 0.505 71 N N 1.230 120.047 118.700 0.195 0.000 2.457 71 N HA 0.033 4.783 4.740 0.016 0.000 0.180 71 N C 0.242 175.921 175.510 0.281 0.000 1.050 71 N CA 0.691 53.850 53.050 0.182 0.000 0.906 71 N CB -0.180 38.368 38.487 0.103 0.000 0.968 71 N HN 0.834 nan 8.380 nan 0.000 0.445 72 S N -0.481 115.334 115.700 0.190 0.000 2.595 72 S HA 0.594 5.074 4.470 0.016 0.000 0.281 72 S C -3.079 171.292 174.600 -0.381 0.000 1.117 72 S CA -1.436 56.716 58.200 -0.081 0.000 0.873 72 S CB 3.068 66.189 63.200 -0.132 0.000 1.108 72 S HN -0.153 nan 8.310 nan 0.000 0.477 73 P HA 0.461 nan 4.420 nan 0.000 0.274 73 P C -1.362 175.556 177.300 -0.636 0.000 1.237 73 P CA -0.301 62.225 63.100 -0.957 0.000 0.793 73 P CB 0.244 30.943 31.700 -1.668 0.000 0.977 74 F N -0.710 118.999 119.950 -0.401 0.000 2.577 74 F HA 0.306 4.841 4.527 0.013 0.000 0.318 74 F C 0.843 176.715 175.800 0.121 0.000 1.065 74 F CA -0.772 57.204 58.000 -0.040 0.000 0.929 74 F CB 1.533 40.555 39.000 0.036 0.000 1.237 74 F HN 0.129 nan 8.300 nan 0.000 0.468 75 Q N 3.523 123.600 119.800 0.462 0.000 2.286 75 Q HA 0.546 4.895 4.340 0.016 0.000 0.257 75 Q C -0.551 175.632 176.000 0.305 0.000 0.941 75 Q CA -0.090 55.972 55.803 0.432 0.000 0.912 75 Q CB 1.663 30.615 28.738 0.357 0.000 1.192 75 Q HN 0.705 nan 8.270 nan 0.000 0.410 76 I N -1.581 119.122 120.570 0.221 0.000 3.006 76 I HA 0.575 4.754 4.170 0.016 0.000 0.306 76 I C -0.868 175.311 176.117 0.104 0.000 1.250 76 I CA -0.874 60.423 61.300 -0.005 0.000 0.996 76 I CB 2.694 40.717 38.000 0.037 0.000 1.261 76 I HN 0.177 nan 8.210 nan 0.000 0.442 77 T N 2.006 116.626 114.554 0.110 0.000 2.890 77 T HA 0.399 4.758 4.350 0.016 0.000 0.295 77 T C -0.355 174.490 174.700 0.242 0.000 0.993 77 T CA -0.378 61.864 62.100 0.237 0.000 0.979 77 T CB 1.512 70.612 68.868 0.386 0.000 0.967 77 T HN 0.676 nan 8.240 nan 0.000 0.441 78 T N 2.831 117.536 114.554 0.252 0.000 2.771 78 T HA 0.334 4.693 4.350 0.016 0.000 0.291 78 T C 0.067 174.919 174.700 0.255 0.000 0.954 78 T CA -0.342 61.900 62.100 0.237 0.000 1.045 78 T CB 0.095 69.144 68.868 0.301 0.000 0.917 78 T HN 0.666 nan 8.240 nan 0.000 0.484 79 c N 4.119 122.826 118.600 0.179 0.000 2.264 79 c HA 0.618 5.198 4.570 0.016 0.000 0.324 79 c C 0.788 175.040 174.090 0.269 0.000 1.267 79 c CA -0.797 55.642 56.329 0.182 0.000 1.618 79 c CB -0.013 42.480 42.510 -0.028 0.000 2.278 79 c HN 0.855 nan 8.230 nan 0.000 0.499 80 T N 1.847 116.636 114.554 0.391 0.000 2.823 80 T HA 0.297 4.657 4.350 0.016 0.000 0.279 80 T C -0.437 174.529 174.700 0.442 0.000 0.998 80 T CA -0.169 62.155 62.100 0.374 0.000 0.994 80 T CB 0.767 69.756 68.868 0.201 0.000 0.960 80 T HN 0.734 nan 8.240 nan 0.000 0.448 81 H N 1.423 120.583 119.070 0.151 0.000 2.652 81 H HA 0.309 4.873 4.556 0.013 0.000 0.349 81 H C 0.149 175.387 175.328 -0.149 0.000 1.099 81 H CA -0.358 55.517 56.048 -0.287 0.000 1.417 81 H CB 0.597 30.196 29.762 -0.272 0.000 1.457 81 H HN 0.433 nan 8.280 nan 0.000 0.568 82 S N 4.824 120.164 115.700 -0.600 0.000 4.139 82 S HA 0.085 4.565 4.470 0.016 0.000 0.215 82 S C 0.300 174.443 174.600 -0.762 0.000 1.390 82 S CA -0.477 57.438 58.200 -0.475 0.000 0.885 82 S CB -0.737 62.310 63.200 -0.255 0.000 1.560 82 S HN 0.481 nan 8.310 nan 0.000 0.449 83 R N 2.600 122.709 120.500 -0.652 0.000 3.908 83 R HA 0.167 4.516 4.340 0.016 0.000 0.299 83 R C 0.796 176.946 176.300 -0.251 0.000 0.624 83 R CA 0.766 56.621 56.100 -0.409 0.000 0.997 83 R CB -0.900 29.312 30.300 -0.147 0.000 0.917 83 R HN 0.664 nan 8.270 nan 0.000 0.339 84 G N 0.697 109.366 108.800 -0.218 0.000 2.026 84 G HA2 0.257 4.226 3.960 0.016 0.000 0.208 84 G HA3 0.257 4.226 3.960 0.016 0.000 0.208 84 G C -0.621 174.263 174.900 -0.026 0.000 1.640 84 G CA -0.404 44.644 45.100 -0.087 0.000 0.946 84 G HN 0.395 nan 8.290 nan 0.000 0.709 85 S N 1.150 116.881 115.700 0.052 0.000 4.152 85 S HA -0.117 4.363 4.470 0.016 0.000 0.363 85 S C -1.069 173.674 174.600 0.239 0.000 0.986 85 S CA 0.310 58.591 58.200 0.136 0.000 1.019 85 S CB -0.566 62.713 63.200 0.131 0.000 0.816 85 S HN 0.658 nan 8.310 nan 0.000 0.511 86 P HA -0.053 nan 4.420 nan 0.000 0.234 86 P C 0.467 177.881 177.300 0.190 0.000 1.162 86 P CA 0.442 63.662 63.100 0.200 0.000 0.759 86 P CB 0.055 31.843 31.700 0.146 0.000 0.813 87 W N 1.007 122.326 121.300 0.031 0.000 2.314 87 W HA -0.001 4.668 4.660 0.014 0.000 0.339 87 W C -1.422 175.106 176.519 0.014 0.000 1.293 87 W CA -1.271 56.085 57.345 0.018 0.000 1.288 87 W CB -0.549 28.921 29.460 0.016 0.000 1.186 87 W HN 0.103 nan 8.180 nan 0.000 0.566 88 P HA -0.308 nan 4.420 nan 0.000 0.226 88 P C -1.929 175.195 177.300 -0.293 0.000 0.981 88 P CA 2.918 65.745 63.100 -0.456 0.000 1.055 88 P CB -1.631 29.598 31.700 -0.785 0.000 0.721 89 P HA 0.055 nan 4.420 nan 0.000 0.274 89 P C -0.662 176.645 177.300 0.011 0.000 1.291 89 P CA 0.302 63.336 63.100 -0.111 0.000 0.815 89 P CB -0.092 31.564 31.700 -0.073 0.000 0.897 90 c N 4.153 122.751 118.600 -0.002 0.000 2.566 90 c HA 0.431 5.011 4.570 0.016 0.000 0.393 90 c C 1.576 175.656 174.090 -0.017 0.000 1.309 90 c CA 0.076 56.375 56.329 -0.050 0.000 1.801 90 c CB -0.106 42.324 42.510 -0.133 0.000 2.493 90 c HN 0.661 nan 8.230 nan 0.000 0.575 91 G N 2.644 111.454 108.800 0.018 0.000 2.415 91 G HA2 0.535 4.504 3.960 0.016 0.000 0.269 91 G HA3 0.535 4.504 3.960 0.016 0.000 0.269 91 G C -1.322 173.472 174.900 -0.178 0.000 1.209 91 G CA 0.064 45.166 45.100 0.003 0.000 0.835 91 G HN 0.698 nan 8.290 nan 0.000 0.534 92 Y N 0.397 120.792 120.300 0.157 0.000 2.534 92 Y HA 0.573 5.130 4.550 0.011 0.000 0.345 92 Y C 0.170 176.144 175.900 0.123 0.000 1.031 92 Y CA -1.043 57.148 58.100 0.151 0.000 1.022 92 Y CB 2.279 40.820 38.460 0.135 0.000 1.292 92 Y HN 0.318 nan 8.280 nan 0.000 0.459 93 R N 1.421 122.108 120.500 0.312 0.000 2.637 93 R HA 0.839 5.189 4.340 0.016 0.000 0.291 93 R C -0.898 175.561 176.300 0.265 0.000 0.963 93 R CA -1.124 55.113 56.100 0.229 0.000 0.901 93 R CB 1.892 32.289 30.300 0.161 0.000 1.160 93 R HN 0.780 nan 8.270 nan 0.000 0.457 94 A N 2.404 125.372 122.820 0.246 0.000 2.312 94 A HA 0.720 5.050 4.320 0.016 0.000 0.328 94 A C -1.240 176.534 177.584 0.316 0.000 1.158 94 A CA -0.408 51.791 52.037 0.270 0.000 0.821 94 A CB 0.710 19.852 19.000 0.237 0.000 1.170 94 A HN 0.566 nan 8.150 nan 0.000 0.490 95 F N 1.692 121.724 119.950 0.137 0.000 2.745 95 F HA 0.417 4.954 4.527 0.016 0.000 0.343 95 F C -0.298 175.573 175.800 0.118 0.000 1.196 95 F CA -0.583 57.483 58.000 0.111 0.000 1.021 95 F CB 1.407 40.470 39.000 0.105 0.000 1.297 95 F HN 0.550 nan 8.300 nan 0.000 0.486 96 K N 4.508 124.655 120.400 -0.422 0.000 2.249 96 K HA 0.389 4.719 4.320 0.016 0.000 0.280 96 K C -0.966 175.299 176.600 -0.557 0.000 1.033 96 K CA -0.464 55.626 56.287 -0.328 0.000 0.946 96 K CB 1.061 33.443 32.500 -0.196 0.000 1.005 96 K HN 0.536 nan 8.250 nan 0.000 0.469 97 D N 0.775 121.046 120.400 -0.216 0.000 2.643 97 D HA 0.380 5.029 4.640 0.016 0.000 0.283 97 D C -1.823 174.568 176.300 0.151 0.000 1.242 97 D CA -0.578 53.364 54.000 -0.096 0.000 0.863 97 D CB 1.394 42.182 40.800 -0.021 0.000 1.382 97 D HN 0.233 nan 8.370 nan 0.000 0.444 98 F N 2.214 122.159 119.950 -0.008 0.000 2.716 98 F HA 0.524 5.060 4.527 0.015 0.000 0.354 98 F C -0.920 174.898 175.800 0.030 0.000 1.168 98 F CA -0.367 57.639 58.000 0.011 0.000 1.045 98 F CB 0.486 39.471 39.000 -0.026 0.000 1.311 98 F HN 0.137 nan 8.300 nan 0.000 0.477 99 R N 3.636 124.029 120.500 -0.179 0.000 2.799 99 R HA 0.319 4.668 4.340 0.016 0.000 0.270 99 R C -1.643 174.591 176.300 -0.110 0.000 1.010 99 R CA -1.005 55.029 56.100 -0.110 0.000 0.916 99 R CB 1.518 31.884 30.300 0.110 0.000 1.228 99 R HN 0.513 nan 8.270 nan 0.000 0.469 100 Y N 1.383 121.709 120.300 0.043 0.000 2.346 100 Y HA 0.343 4.904 4.550 0.018 0.000 0.330 100 Y C 1.189 177.195 175.900 0.176 0.000 1.178 100 Y CA -0.178 57.983 58.100 0.101 0.000 1.331 100 Y CB 0.658 39.168 38.460 0.085 0.000 1.253 100 Y HN 0.413 nan 8.280 nan 0.000 0.529 101 I N -0.380 120.313 120.570 0.205 0.000 2.797 101 I HA 0.824 5.004 4.170 0.016 0.000 0.307 101 I C -1.357 174.611 176.117 -0.249 0.000 1.033 101 I CA -1.225 60.095 61.300 0.032 0.000 1.071 101 I CB 1.979 40.030 38.000 0.085 0.000 1.255 101 I HN 0.195 nan 8.210 nan 0.000 0.445 102 V N 4.991 124.640 119.914 -0.442 0.000 2.540 102 V HA 0.605 4.735 4.120 0.016 0.000 0.302 102 V C -0.054 175.885 176.094 -0.259 0.000 1.035 102 V CA -0.414 61.618 62.300 -0.447 0.000 0.873 102 V CB 1.638 33.037 31.823 -0.707 0.000 0.992 102 V HN 0.769 nan 8.190 nan 0.000 0.428 103 I N 1.746 122.318 120.570 0.004 0.000 3.174 103 I HA 1.033 5.212 4.170 0.016 0.000 0.313 103 I C -0.418 175.831 176.117 0.220 0.000 1.155 103 I CA -1.098 60.276 61.300 0.123 0.000 0.977 103 I CB 2.427 40.469 38.000 0.070 0.000 1.248 103 I HN 0.579 nan 8.210 nan 0.000 0.453 104 A N 2.129 125.025 122.820 0.126 0.000 2.330 104 A HA 0.778 5.108 4.320 0.016 0.000 0.327 104 A C -0.832 176.711 177.584 -0.069 0.000 1.155 104 A CA -0.456 51.520 52.037 -0.100 0.000 0.803 104 A CB 0.935 19.799 19.000 -0.227 0.000 1.208 104 A HN 0.824 nan 8.150 nan 0.000 0.477 105 c N 1.084 119.630 118.600 -0.090 0.000 2.456 105 c HA 0.718 5.298 4.570 0.016 0.000 0.325 105 c C 0.154 174.225 174.090 -0.032 0.000 1.217 105 c CA -0.396 55.898 56.329 -0.058 0.000 1.687 105 c CB 1.100 43.568 42.510 -0.069 0.000 2.270 105 c HN 0.941 nan 8.230 nan 0.000 0.499 106 E N 2.527 122.748 120.200 0.036 0.000 2.149 106 E HA 0.254 4.613 4.350 0.016 0.000 0.255 106 E C -0.310 176.368 176.600 0.130 0.000 0.888 106 E CA 0.175 56.611 56.400 0.061 0.000 0.742 106 E CB 0.283 30.028 29.700 0.074 0.000 1.164 106 E HN 0.794 nan 8.360 nan 0.000 0.422 107 D N 3.329 123.763 120.400 0.056 0.000 2.890 107 D HA -0.266 4.384 4.640 0.016 0.000 0.226 107 D C 0.629 176.909 176.300 -0.033 0.000 1.207 107 D CA 1.079 55.104 54.000 0.042 0.000 0.764 107 D CB -1.498 39.356 40.800 0.091 0.000 0.948 107 D HN 0.872 nan 8.370 nan 0.000 0.404 108 G N -0.753 107.949 108.800 -0.162 0.000 2.179 108 G HA2 -0.294 3.675 3.960 0.016 0.000 0.260 108 G HA3 -0.294 3.675 3.960 0.016 0.000 0.260 108 G C -0.147 174.372 174.900 -0.633 0.000 0.977 108 G CA 0.414 45.266 45.100 -0.414 0.000 0.641 108 G HN 0.517 nan 8.290 nan 0.000 0.533 109 W N 1.249 122.452 121.300 -0.162 0.000 2.656 109 W HA 0.586 5.255 4.660 0.015 0.000 0.327 109 W C -2.124 174.293 176.519 -0.170 0.000 1.041 109 W CA -2.650 54.567 57.345 -0.213 0.000 1.229 109 W CB 1.856 31.180 29.460 -0.226 0.000 1.397 109 W HN -0.074 nan 8.180 nan 0.000 0.479 110 P HA 0.063 nan 4.420 nan 0.000 0.281 110 P C 0.203 177.298 177.300 -0.340 0.000 1.252 110 P CA 0.150 63.038 63.100 -0.353 0.000 0.778 110 P CB 1.878 33.108 31.700 -0.783 0.000 0.895 111 V N -0.005 119.817 119.914 -0.153 0.000 3.497 111 V HA 0.358 4.487 4.120 0.016 0.000 0.272 111 V C 0.061 176.380 176.094 0.376 0.000 1.474 111 V CA 0.414 62.788 62.300 0.125 0.000 1.025 111 V CB -0.692 31.208 31.823 0.128 0.000 0.820 111 V HN 0.574 nan 8.190 nan 0.000 0.437 112 H N 0.043 119.246 119.070 0.222 0.000 2.865 112 H HA 0.654 5.220 4.556 0.017 0.000 0.362 112 H C -1.929 173.660 175.328 0.434 0.000 1.114 112 H CA -1.097 55.167 56.048 0.360 0.000 1.208 112 H CB 2.091 31.977 29.762 0.205 0.000 1.727 112 H HN 0.236 nan 8.280 nan 0.000 0.534 113 F N 3.826 123.488 119.950 -0.480 0.000 2.444 113 F HA 0.280 4.819 4.527 0.020 0.000 0.342 113 F C -0.663 174.731 175.800 -0.676 0.000 1.121 113 F CA -0.874 56.838 58.000 -0.480 0.000 0.997 113 F CB 1.156 39.637 39.000 -0.865 0.000 1.130 113 F HN 0.591 nan 8.300 nan 0.000 0.454 114 D N 5.317 125.174 120.400 -0.905 0.000 2.393 114 D HA 0.093 4.742 4.640 0.016 0.000 0.232 114 D C 0.841 176.816 176.300 -0.542 0.000 1.192 114 D CA 0.163 53.849 54.000 -0.523 0.000 0.882 114 D CB 0.715 41.290 40.800 -0.375 0.000 1.038 114 D HN 0.552 nan 8.370 nan 0.000 0.499 115 E N 1.652 121.755 120.200 -0.162 0.000 2.268 115 E HA -0.141 4.218 4.350 0.016 0.000 0.195 115 E C 1.788 178.411 176.600 0.039 0.000 0.995 115 E CA 0.668 57.104 56.400 0.061 0.000 0.836 115 E CB -0.052 29.748 29.700 0.167 0.000 0.763 115 E HN 0.607 nan 8.360 nan 0.000 0.491 116 S N 0.327 116.034 115.700 0.012 0.000 2.387 116 S HA -0.115 4.364 4.470 0.016 0.000 0.226 116 S C 1.981 176.593 174.600 0.020 0.000 1.026 116 S CA 0.353 58.566 58.200 0.021 0.000 0.972 116 S CB -0.674 62.536 63.200 0.018 0.000 0.814 116 S HN 0.263 nan 8.310 nan 0.000 0.477 117 F N 3.276 123.146 119.950 -0.134 0.000 2.202 117 F HA 0.062 4.598 4.527 0.015 0.000 0.301 117 F C 1.587 177.355 175.800 -0.054 0.000 1.082 117 F CA 1.469 59.404 58.000 -0.108 0.000 1.313 117 F CB -0.138 38.758 39.000 -0.173 0.000 1.024 117 F HN 0.358 nan 8.300 nan 0.000 0.495 118 I N -2.970 117.596 120.570 -0.007 0.000 3.889 118 I HA 0.271 4.451 4.170 0.016 0.000 0.332 118 I C 1.315 177.449 176.117 0.027 0.000 1.493 118 I CA -0.091 61.209 61.300 -0.000 0.000 1.158 118 I CB -0.205 37.897 38.000 0.170 0.000 1.117 118 I HN -0.126 nan 8.210 nan 0.000 0.411 119 S N 1.799 117.489 115.700 -0.016 0.000 2.311 119 S HA 0.162 4.642 4.470 0.016 0.000 0.209 119 S C -0.581 173.992 174.600 -0.044 0.000 1.029 119 S CA 0.419 58.613 58.200 -0.010 0.000 0.968 119 S CB -1.371 61.823 63.200 -0.010 0.000 0.946 119 S HN 0.437 nan 8.310 nan 0.000 0.450 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.062 63.100 -0.063 0.000 0.800 120 P CB 0.000 31.657 31.700 -0.072 0.000 0.726