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 3knv_1_A DATA FIRST_RESID 15 DATA SEQUENCE LQPGFSKTLL GTKLEAKYLC SACRNVLRRP FQAQCGHRYC SFCLASILSS DATA SEQUENCE GPQNCAACVH EGIYEEGISI LESSSAFPDN AARREVESLP AVCPSDGCTW DATA SEQUENCE KGTLKEYESC HEGRCPLMLL EHH 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.868 176.870 -0.003 0.000 1.165 15 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 15 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 16 Q N 0.515 120.316 119.800 0.001 0.000 2.506 16 Q HA 0.468 4.813 4.340 0.009 0.000 0.242 16 Q C -1.805 174.199 176.000 0.007 0.000 1.060 16 Q CA -1.575 54.235 55.803 0.012 0.000 0.826 16 Q CB 1.414 30.162 28.738 0.018 0.000 1.169 16 Q HN 0.158 nan 8.270 nan 0.000 0.521 17 P HA -0.118 nan 4.420 nan 0.000 0.216 17 P C 0.679 177.947 177.300 -0.054 0.000 1.153 17 P CA 0.801 63.930 63.100 0.048 0.000 0.848 17 P CB 0.282 32.073 31.700 0.151 0.000 0.787 18 G N -0.791 107.977 108.800 -0.053 0.000 2.664 18 G HA2 0.168 4.134 3.960 0.009 0.000 0.242 18 G HA3 0.168 4.134 3.960 0.009 0.000 0.242 18 G C -0.582 174.237 174.900 -0.136 0.000 1.225 18 G CA -0.442 44.585 45.100 -0.121 0.000 0.849 18 G HN -0.056 nan 8.290 nan 0.000 0.581 19 F N 0.082 120.078 119.950 0.077 0.000 2.484 19 F HA 0.272 4.803 4.527 0.006 0.000 0.360 19 F C 1.403 177.221 175.800 0.030 0.000 1.101 19 F CA -0.117 57.920 58.000 0.062 0.000 1.251 19 F CB 1.084 40.108 39.000 0.041 0.000 1.132 19 F HN 0.351 nan 8.300 nan 0.000 0.570 20 S N 2.601 118.420 115.700 0.199 0.000 2.558 20 S HA -0.029 4.446 4.470 0.009 0.000 0.293 20 S C 1.288 175.941 174.600 0.089 0.000 1.292 20 S CA -0.489 57.776 58.200 0.108 0.000 1.063 20 S CB 0.374 63.619 63.200 0.075 0.000 0.831 20 S HN 0.695 nan 8.310 nan 0.000 0.499 21 K N 2.859 123.303 120.400 0.073 0.000 2.360 21 K HA -0.083 4.242 4.320 0.009 0.000 0.201 21 K C 1.930 178.552 176.600 0.037 0.000 1.046 21 K CA 1.540 57.865 56.287 0.064 0.000 0.945 21 K CB -0.392 32.143 32.500 0.057 0.000 0.750 21 K HN 0.652 nan 8.250 nan 0.000 0.464 22 T N 1.735 116.305 114.554 0.026 0.000 2.849 22 T HA -0.112 4.243 4.350 0.009 0.000 0.270 22 T C 1.619 176.309 174.700 -0.017 0.000 1.066 22 T CA 0.921 63.027 62.100 0.010 0.000 1.130 22 T CB -0.125 68.752 68.868 0.014 0.000 0.864 22 T HN 0.031 nan 8.240 nan 0.000 0.481 23 L N 0.528 121.719 121.223 -0.054 0.000 2.079 23 L HA -0.017 4.329 4.340 0.009 0.000 0.210 23 L C 2.244 179.072 176.870 -0.071 0.000 1.081 23 L CA 1.529 56.294 54.840 -0.126 0.000 0.752 23 L CB -0.701 41.204 42.059 -0.256 0.000 0.896 23 L HN 0.300 nan 8.230 nan 0.000 0.433 24 L N -2.101 119.105 121.223 -0.029 0.000 2.375 24 L HA 0.210 4.555 4.340 0.009 0.000 0.215 24 L C 1.786 178.664 176.870 0.013 0.000 1.108 24 L CA 0.430 55.270 54.840 -0.001 0.000 0.830 24 L CB -0.822 41.266 42.059 0.047 0.000 0.959 24 L HN 0.465 nan 8.230 nan 0.000 0.457 25 G N 0.908 109.716 108.800 0.013 0.000 2.596 25 G HA2 -0.405 3.561 3.960 0.009 0.000 0.304 25 G HA3 -0.405 3.561 3.960 0.009 0.000 0.304 25 G C 0.798 175.711 174.900 0.022 0.000 1.189 25 G CA 0.664 45.773 45.100 0.014 0.000 0.986 25 G HN 0.159 nan 8.290 nan 0.000 0.548 26 T N 1.957 116.522 114.554 0.018 0.000 3.085 26 T HA 0.093 4.449 4.350 0.009 0.000 0.263 26 T C 1.900 176.617 174.700 0.029 0.000 1.127 26 T CA 1.571 63.682 62.100 0.019 0.000 1.103 26 T CB -0.072 68.803 68.868 0.011 0.000 0.921 26 T HN 0.385 nan 8.240 nan 0.000 0.510 27 K N 1.272 121.697 120.400 0.041 0.000 2.487 27 K HA 0.207 4.532 4.320 0.009 0.000 0.192 27 K C 0.657 177.327 176.600 0.116 0.000 1.027 27 K CA -0.193 56.137 56.287 0.071 0.000 1.054 27 K CB -0.306 32.237 32.500 0.071 0.000 0.824 27 K HN 0.292 nan 8.250 nan 0.000 0.510 28 L N 2.308 123.583 121.223 0.087 0.000 2.578 28 L HA -0.036 4.309 4.340 0.009 0.000 0.279 28 L C -0.113 176.784 176.870 0.045 0.000 1.227 28 L CA 1.028 55.929 54.840 0.102 0.000 0.900 28 L CB 0.060 42.155 42.059 0.061 0.000 1.144 28 L HN 0.168 nan 8.230 nan 0.000 0.496 29 E N 2.520 122.723 120.200 0.005 0.000 2.340 29 E HA 0.547 4.903 4.350 0.009 0.000 0.273 29 E C 0.300 176.771 176.600 -0.216 0.000 0.891 29 E CA 0.033 56.287 56.400 -0.244 0.000 0.757 29 E CB 1.895 31.152 29.700 -0.737 0.000 1.231 29 E HN 0.606 nan 8.360 nan 0.000 0.439 30 A N 3.977 126.690 122.820 -0.177 0.000 1.933 30 A HA -0.189 4.137 4.320 0.009 0.000 0.218 30 A C 1.582 179.107 177.584 -0.100 0.000 1.175 30 A CA 1.931 53.910 52.037 -0.097 0.000 0.628 30 A CB -0.624 18.336 19.000 -0.067 0.000 0.814 30 A HN 0.655 nan 8.150 nan 0.000 0.444 31 K N -1.235 119.042 120.400 -0.204 0.000 2.442 31 K HA -0.118 4.208 4.320 0.009 0.000 0.198 31 K C 1.053 177.678 176.600 0.042 0.000 1.044 31 K CA 1.491 57.706 56.287 -0.120 0.000 0.948 31 K CB -0.472 31.924 32.500 -0.173 0.000 0.762 31 K HN 0.684 nan 8.250 nan 0.000 0.472 32 Y N 1.309 121.625 120.300 0.027 0.000 2.466 32 Y HA 0.240 4.796 4.550 0.011 0.000 0.272 32 Y C 0.518 176.445 175.900 0.045 0.000 1.169 32 Y CA -1.025 57.097 58.100 0.038 0.000 1.285 32 Y CB 0.344 38.825 38.460 0.036 0.000 1.078 32 Y HN -0.095 nan 8.280 nan 0.000 0.523 33 L N 0.115 121.429 121.223 0.151 0.000 2.325 33 L HA 0.264 4.609 4.340 0.009 0.000 0.279 33 L C 0.052 176.944 176.870 0.037 0.000 1.054 33 L CA -0.861 54.035 54.840 0.093 0.000 0.804 33 L CB 1.359 43.450 42.059 0.053 0.000 1.200 33 L HN 0.114 nan 8.230 nan 0.000 0.436 34 C N 1.529 120.843 119.300 0.022 0.000 2.653 34 C HA 0.071 4.536 4.460 0.009 0.000 0.421 34 C C 1.905 176.800 174.990 -0.158 0.000 1.334 34 C CA -0.262 58.725 59.018 -0.051 0.000 1.885 34 C CB 0.444 28.188 27.740 0.008 0.000 2.645 34 C HN 0.935 nan 8.230 nan 0.000 0.601 35 S N 3.374 118.824 115.700 -0.417 0.000 2.507 35 S HA -0.028 4.448 4.470 0.009 0.000 0.235 35 S C 1.588 176.000 174.600 -0.314 0.000 0.988 35 S CA 1.161 59.056 58.200 -0.509 0.000 0.944 35 S CB -0.003 62.599 63.200 -0.995 0.000 0.762 35 S HN 0.955 nan 8.310 nan 0.000 0.526 36 A N 0.711 123.432 122.820 -0.165 0.000 1.963 36 A HA 0.045 4.370 4.320 0.009 0.000 0.211 36 A C 2.245 179.854 177.584 0.042 0.000 1.380 36 A CA 0.705 52.778 52.037 0.059 0.000 0.690 36 A CB -1.034 18.119 19.000 0.254 0.000 1.060 36 A HN 0.701 nan 8.150 nan 0.000 0.498 37 C N -2.452 116.874 119.300 0.044 0.000 2.594 37 C HA 0.361 4.827 4.460 0.009 0.000 0.265 37 C C 1.182 176.189 174.990 0.028 0.000 1.351 37 C CA 0.213 59.254 59.018 0.038 0.000 1.744 37 C CB -0.808 26.958 27.740 0.044 0.000 1.890 37 C HN 0.562 nan 8.230 nan 0.000 0.551 38 R N 0.369 120.878 120.500 0.016 0.000 4.000 38 R HA -0.139 4.207 4.340 0.009 0.000 0.362 38 R C -0.664 175.659 176.300 0.039 0.000 1.183 38 R CA 1.153 57.264 56.100 0.019 0.000 1.011 38 R CB -2.899 27.413 30.300 0.020 0.000 1.501 38 R HN 0.673 nan 8.270 nan 0.000 0.553 39 N N -0.535 118.195 118.700 0.050 0.000 2.530 39 N HA 0.413 5.159 4.740 0.009 0.000 0.283 39 N C -0.217 175.358 175.510 0.109 0.000 1.238 39 N CA -0.668 52.427 53.050 0.075 0.000 0.971 39 N CB 0.775 39.302 38.487 0.067 0.000 1.195 39 N HN -0.129 nan 8.380 nan 0.000 0.583 40 V N 1.653 121.666 119.914 0.164 0.000 2.585 40 V HA 0.052 4.177 4.120 0.009 0.000 0.296 40 V C 0.551 176.794 176.094 0.248 0.000 1.035 40 V CA -0.284 62.149 62.300 0.222 0.000 1.084 40 V CB -0.166 31.812 31.823 0.259 0.000 0.953 40 V HN 0.380 nan 8.190 nan 0.000 0.483 41 L N 5.864 127.212 121.223 0.208 0.000 2.640 41 L HA 0.075 4.420 4.340 0.009 0.000 0.280 41 L C 0.879 177.897 176.870 0.246 0.000 1.229 41 L CA 0.673 55.620 54.840 0.179 0.000 0.919 41 L CB -0.171 41.982 42.059 0.157 0.000 1.168 41 L HN 0.636 nan 8.230 nan 0.000 0.496 42 R N 5.283 125.844 120.500 0.101 0.000 2.288 42 R HA 0.263 4.608 4.340 0.009 0.000 0.326 42 R C -0.515 175.789 176.300 0.007 0.000 0.959 42 R CA -0.759 55.359 56.100 0.029 0.000 0.834 42 R CB 0.536 30.574 30.300 -0.436 0.000 1.157 42 R HN 0.533 nan 8.270 nan 0.000 0.470 43 R N 2.049 122.599 120.500 0.085 0.000 3.146 43 R HA -0.099 4.246 4.340 0.009 0.000 0.250 43 R C -2.483 173.904 176.300 0.144 0.000 0.912 43 R CA 0.313 56.451 56.100 0.064 0.000 0.633 43 R CB -1.813 28.467 30.300 -0.033 0.000 1.180 43 R HN 0.660 nan 8.270 nan 0.000 0.464 44 P HA 0.124 nan 4.420 nan 0.000 0.268 44 P C -0.299 177.140 177.300 0.232 0.000 1.205 44 P CA 0.115 63.335 63.100 0.200 0.000 0.771 44 P CB 0.462 32.247 31.700 0.142 0.000 0.858 45 F N 0.831 120.838 119.950 0.096 0.000 2.546 45 F HA 0.407 4.939 4.527 0.007 0.000 0.320 45 F C 0.738 176.622 175.800 0.139 0.000 1.076 45 F CA -0.475 57.582 58.000 0.096 0.000 0.928 45 F CB 2.312 41.345 39.000 0.055 0.000 1.189 45 F HN 0.265 nan 8.300 nan 0.000 0.465 46 Q N 2.429 122.373 119.800 0.241 0.000 2.322 46 Q HA 0.738 5.084 4.340 0.009 0.000 0.265 46 Q C -0.936 175.175 176.000 0.184 0.000 0.985 46 Q CA -0.807 55.127 55.803 0.220 0.000 0.849 46 Q CB 1.769 30.604 28.738 0.162 0.000 1.274 46 Q HN 0.846 nan 8.270 nan 0.000 0.449 47 A N 2.677 125.616 122.820 0.200 0.000 2.280 47 A HA 0.045 4.370 4.320 0.009 0.000 0.268 47 A C 0.795 178.422 177.584 0.072 0.000 1.111 47 A CA -0.077 52.013 52.037 0.088 0.000 0.814 47 A CB 0.563 19.645 19.000 0.137 0.000 1.093 47 A HN 1.042 nan 8.150 nan 0.000 0.498 48 Q N -0.575 119.236 119.800 0.018 0.000 2.181 48 Q HA -0.223 4.123 4.340 0.009 0.000 0.205 48 Q C 1.830 177.864 176.000 0.057 0.000 0.980 48 Q CA 2.510 58.345 55.803 0.053 0.000 0.862 48 Q CB -0.558 28.193 28.738 0.022 0.000 0.905 48 Q HN 0.935 nan 8.270 nan 0.000 0.429 49 C N -2.691 116.644 119.300 0.059 0.000 2.481 49 C HA 0.450 4.915 4.460 0.009 0.000 0.275 49 C C 1.775 176.753 174.990 -0.021 0.000 1.419 49 C CA 0.216 59.256 59.018 0.038 0.000 1.773 49 C CB -0.721 27.084 27.740 0.108 0.000 1.862 49 C HN 0.702 nan 8.230 nan 0.000 0.530 50 G N -0.637 108.173 108.800 0.017 0.000 2.238 50 G HA2 -0.155 3.810 3.960 0.009 0.000 0.217 50 G HA3 -0.155 3.810 3.960 0.009 0.000 0.217 50 G C -0.201 174.672 174.900 -0.045 0.000 0.996 50 G CA 0.155 45.234 45.100 -0.035 0.000 0.632 50 G HN 0.735 nan 8.290 nan 0.000 0.503 51 H N 1.321 120.456 119.070 0.109 0.000 2.732 51 H HA 0.579 5.140 4.556 0.009 0.000 0.351 51 H C 0.970 176.374 175.328 0.127 0.000 1.090 51 H CA 0.202 56.297 56.048 0.078 0.000 1.431 51 H CB 0.515 30.323 29.762 0.078 0.000 1.447 51 H HN 0.300 nan 8.280 nan 0.000 0.582 52 R N 2.577 123.156 120.500 0.131 0.000 2.486 52 R HA 0.385 4.730 4.340 0.009 0.000 0.286 52 R C -1.144 175.132 176.300 -0.039 0.000 0.999 52 R CA -0.645 55.540 56.100 0.142 0.000 0.993 52 R CB 1.123 31.490 30.300 0.112 0.000 1.084 52 R HN 0.545 nan 8.270 nan 0.000 0.487 53 Y N -0.448 119.933 120.300 0.135 0.000 2.534 53 Y HA 0.262 4.817 4.550 0.008 0.000 0.345 53 Y C -0.071 175.891 175.900 0.104 0.000 1.031 53 Y CA -0.901 57.257 58.100 0.097 0.000 1.022 53 Y CB 1.412 39.909 38.460 0.062 0.000 1.292 53 Y HN 0.571 nan 8.280 nan 0.000 0.459 54 C N 1.021 120.451 119.300 0.216 0.000 2.679 54 C HA 0.045 4.511 4.460 0.009 0.000 0.417 54 C C 2.214 177.258 174.990 0.090 0.000 1.302 54 C CA 0.358 59.448 59.018 0.120 0.000 1.973 54 C CB 0.828 28.606 27.740 0.063 0.000 2.715 54 C HN 1.102 nan 8.230 nan 0.000 0.628 55 S N 1.179 116.882 115.700 0.006 0.000 2.365 55 S HA -0.161 4.315 4.470 0.009 0.000 0.225 55 S C 1.602 176.142 174.600 -0.101 0.000 1.039 55 S CA 1.802 59.918 58.200 -0.140 0.000 1.033 55 S CB -0.340 62.764 63.200 -0.161 0.000 0.887 55 S HN 0.743 nan 8.310 nan 0.000 0.447 56 F N 0.820 120.735 119.950 -0.059 0.000 2.134 56 F HA -0.167 4.364 4.527 0.007 0.000 0.299 56 F C 2.881 178.642 175.800 -0.065 0.000 1.097 56 F CA 0.750 58.708 58.000 -0.070 0.000 1.264 56 F CB -0.474 38.491 39.000 -0.060 0.000 1.001 56 F HN 0.356 nan 8.300 nan 0.000 0.479 57 C N -0.187 119.216 119.300 0.172 0.000 2.429 57 C HA -0.167 4.298 4.460 0.009 0.000 0.277 57 C C 2.664 177.676 174.990 0.036 0.000 1.262 57 C CA 0.438 59.526 59.018 0.117 0.000 1.733 57 C CB -1.132 26.712 27.740 0.174 0.000 2.010 57 C HN 0.451 nan 8.230 nan 0.000 0.483 58 L N 1.836 123.045 121.223 -0.024 0.000 2.056 58 L HA 0.015 4.360 4.340 0.009 0.000 0.207 58 L C 2.588 179.340 176.870 -0.198 0.000 1.078 58 L CA 2.231 56.947 54.840 -0.206 0.000 0.749 58 L CB -0.941 40.952 42.059 -0.277 0.000 0.901 58 L HN 0.259 nan 8.230 nan 0.000 0.433 59 A N -1.570 121.155 122.820 -0.158 0.000 1.908 59 A HA -0.242 4.083 4.320 0.009 0.000 0.218 59 A C 2.528 180.061 177.584 -0.084 0.000 1.181 59 A CA 2.010 53.971 52.037 -0.127 0.000 0.627 59 A CB -1.141 17.819 19.000 -0.066 0.000 0.818 59 A HN 0.538 nan 8.150 nan 0.000 0.445 60 S N -0.370 115.298 115.700 -0.053 0.000 2.348 60 S HA -0.126 4.349 4.470 0.009 0.000 0.221 60 S C 1.928 176.491 174.600 -0.061 0.000 1.033 60 S CA 1.435 59.605 58.200 -0.049 0.000 1.010 60 S CB -0.524 62.659 63.200 -0.029 0.000 0.891 60 S HN 0.482 nan 8.310 nan 0.000 0.442 61 I N 1.232 121.757 120.570 -0.075 0.000 2.208 61 I HA -0.169 4.007 4.170 0.009 0.000 0.245 61 I C 1.537 177.593 176.117 -0.101 0.000 1.097 61 I CA 1.211 62.456 61.300 -0.090 0.000 1.363 61 I CB -0.260 37.656 38.000 -0.140 0.000 1.051 61 I HN 0.310 nan 8.210 nan 0.000 0.413 62 L N 0.432 121.583 121.223 -0.121 0.000 2.629 62 L HA 0.036 4.382 4.340 0.009 0.000 0.230 62 L C 2.359 179.180 176.870 -0.082 0.000 1.151 62 L CA 0.091 54.865 54.840 -0.110 0.000 0.924 62 L CB -0.408 41.567 42.059 -0.140 0.000 1.137 62 L HN 0.290 nan 8.230 nan 0.000 0.457 63 S N -1.654 114.004 115.700 -0.070 0.000 2.399 63 S HA -0.127 4.348 4.470 0.009 0.000 0.231 63 S C 1.578 176.150 174.600 -0.046 0.000 1.022 63 S CA 1.111 59.277 58.200 -0.056 0.000 0.983 63 S CB -0.170 63.000 63.200 -0.051 0.000 0.803 63 S HN 0.322 nan 8.310 nan 0.000 0.480 64 S N 1.202 116.875 115.700 -0.045 0.000 2.561 64 S HA 0.628 5.104 4.470 0.009 0.000 0.245 64 S C 0.602 175.180 174.600 -0.036 0.000 1.001 64 S CA -0.020 58.159 58.200 -0.036 0.000 1.002 64 S CB 0.003 63.184 63.200 -0.032 0.000 0.805 64 S HN 1.119 nan 8.310 nan 0.000 0.458 65 G N 2.205 110.979 108.800 -0.043 0.000 2.566 65 G HA2 -0.087 3.878 3.960 0.009 0.000 0.599 65 G HA3 -0.087 3.878 3.960 0.009 0.000 0.599 65 G C -3.374 171.496 174.900 -0.050 0.000 1.292 65 G CA -1.398 43.677 45.100 -0.041 0.000 0.922 65 G HN 0.145 nan 8.290 nan 0.000 0.514 66 P HA 0.316 nan 4.420 nan 0.000 0.268 66 P C -0.411 176.866 177.300 -0.038 0.000 1.208 66 P CA 0.321 63.393 63.100 -0.046 0.000 0.777 66 P CB 0.578 32.261 31.700 -0.029 0.000 0.875 67 Q N 1.221 120.996 119.800 -0.042 0.000 2.418 67 Q HA 0.325 4.670 4.340 0.009 0.000 0.282 67 Q C -0.672 175.329 176.000 0.002 0.000 1.044 67 Q CA -0.778 55.008 55.803 -0.028 0.000 0.813 67 Q CB 1.410 30.116 28.738 -0.053 0.000 1.428 67 Q HN 0.343 nan 8.270 nan 0.000 0.402 68 N N 0.387 119.105 118.700 0.030 0.000 2.518 68 N HA 0.044 4.790 4.740 0.009 0.000 0.266 68 N C -0.268 175.285 175.510 0.073 0.000 1.196 68 N CA 0.007 53.121 53.050 0.108 0.000 0.947 68 N CB 0.766 39.283 38.487 0.051 0.000 1.098 68 N HN 0.531 nan 8.380 nan 0.000 0.450 69 C N 2.819 122.205 119.300 0.144 0.000 2.619 69 C HA 0.298 4.763 4.460 0.009 0.000 0.389 69 C C 1.866 176.870 174.990 0.023 0.000 1.314 69 C CA -0.634 58.451 59.018 0.112 0.000 1.678 69 C CB -1.664 26.187 27.740 0.186 0.000 2.398 69 C HN 0.745 nan 8.230 nan 0.000 0.582 70 A N 5.021 127.794 122.820 -0.079 0.000 1.972 70 A HA 0.061 4.386 4.320 0.009 0.000 0.219 70 A C 2.320 179.586 177.584 -0.530 0.000 1.169 70 A CA 1.977 53.815 52.037 -0.332 0.000 0.635 70 A CB -0.652 18.156 19.000 -0.319 0.000 0.810 70 A HN 1.345 nan 8.150 nan 0.000 0.446 71 A N -1.136 121.455 122.820 -0.380 0.000 1.898 71 A HA -0.149 4.177 4.320 0.009 0.000 0.216 71 A C 2.299 179.686 177.584 -0.328 0.000 1.181 71 A CA 1.565 53.292 52.037 -0.516 0.000 0.620 71 A CB -1.235 17.150 19.000 -1.025 0.000 0.819 71 A HN 0.569 nan 8.150 nan 0.000 0.442 72 C N -1.209 118.014 119.300 -0.129 0.000 2.432 72 C HA -0.074 4.391 4.460 0.009 0.000 0.277 72 C C 2.773 177.865 174.990 0.169 0.000 1.249 72 C CA 1.167 60.300 59.018 0.193 0.000 1.725 72 C CB -1.215 26.694 27.740 0.282 0.000 2.028 72 C HN 0.468 nan 8.230 nan 0.000 0.477 73 V N 0.098 120.072 119.914 0.099 0.000 2.233 73 V HA -0.286 3.839 4.120 0.009 0.000 0.247 73 V C 2.133 178.321 176.094 0.157 0.000 1.050 73 V CA 2.405 64.756 62.300 0.085 0.000 1.010 73 V CB -1.134 30.668 31.823 -0.035 0.000 0.637 73 V HN 0.660 nan 8.190 nan 0.000 0.444 74 H N -0.314 118.765 119.070 0.015 0.000 2.422 74 H HA -0.168 4.393 4.556 0.009 0.000 0.298 74 H C 2.113 177.456 175.328 0.025 0.000 1.098 74 H CA 1.397 57.449 56.048 0.006 0.000 1.315 74 H CB 0.136 29.888 29.762 -0.016 0.000 1.382 74 H HN 0.515 nan 8.280 nan 0.000 0.523 75 E N -0.105 120.195 120.200 0.167 0.000 2.489 75 E HA 0.052 4.407 4.350 0.009 0.000 0.193 75 E C 1.067 177.740 176.600 0.122 0.000 1.057 75 E CA 0.190 56.672 56.400 0.136 0.000 0.866 75 E CB 0.549 30.349 29.700 0.165 0.000 0.916 75 E HN 0.580 nan 8.360 nan 0.000 0.500 76 G N 2.173 111.051 108.800 0.130 0.000 2.273 76 G HA2 -0.262 3.703 3.960 0.009 0.000 0.280 76 G HA3 -0.262 3.703 3.960 0.009 0.000 0.280 76 G C 0.596 175.567 174.900 0.119 0.000 1.047 76 G CA 0.709 45.878 45.100 0.115 0.000 0.869 76 G HN 0.486 nan 8.290 nan 0.000 0.502 77 I N -3.780 116.879 120.570 0.148 0.000 4.102 77 I HA 0.444 4.619 4.170 0.009 0.000 0.325 77 I C 0.703 176.898 176.117 0.129 0.000 1.471 77 I CA -1.150 60.222 61.300 0.121 0.000 1.133 77 I CB 0.162 38.224 38.000 0.103 0.000 1.184 77 I HN 0.077 nan 8.210 nan 0.000 0.451 78 Y N 3.786 124.124 120.300 0.063 0.000 2.721 78 Y HA 0.147 4.703 4.550 0.009 0.000 0.329 78 Y C -0.114 175.811 175.900 0.042 0.000 1.211 78 Y CA 0.796 58.928 58.100 0.053 0.000 1.512 78 Y CB 0.414 38.898 38.460 0.039 0.000 1.249 78 Y HN 0.329 nan 8.280 nan 0.000 0.549 79 E N 4.615 124.416 120.200 -0.665 0.000 2.246 79 E HA 0.129 4.484 4.350 0.009 0.000 0.266 79 E C -1.209 174.995 176.600 -0.659 0.000 0.880 79 E CA -1.186 54.941 56.400 -0.454 0.000 0.762 79 E CB 1.550 31.128 29.700 -0.204 0.000 1.180 79 E HN 0.579 nan 8.360 nan 0.000 0.416 80 E N 1.202 121.173 120.200 -0.382 0.000 2.502 80 E HA 0.057 4.413 4.350 0.009 0.000 0.261 80 E C 1.012 177.517 176.600 -0.159 0.000 0.974 80 E CA 1.969 58.246 56.400 -0.205 0.000 0.936 80 E CB 0.335 30.024 29.700 -0.019 0.000 0.926 80 E HN 0.688 nan 8.360 nan 0.000 0.459 81 G N 4.023 112.762 108.800 -0.102 0.000 4.039 81 G HA2 -0.390 3.575 3.960 0.009 0.000 0.220 81 G HA3 -0.390 3.575 3.960 0.009 0.000 0.220 81 G C 1.021 175.875 174.900 -0.077 0.000 1.391 81 G CA 0.292 45.355 45.100 -0.062 0.000 0.920 81 G HN 0.539 nan 8.290 nan 0.000 0.599 82 I N 2.301 122.808 120.570 -0.106 0.000 2.394 82 I HA 0.073 4.248 4.170 0.009 0.000 0.251 82 I C 2.415 178.479 176.117 -0.088 0.000 1.136 82 I CA 2.250 63.501 61.300 -0.081 0.000 1.425 82 I CB -0.177 37.778 38.000 -0.075 0.000 1.079 82 I HN 0.262 nan 8.210 nan 0.000 0.425 83 S N 0.667 116.250 115.700 -0.195 0.000 2.743 83 S HA 0.248 4.723 4.470 0.009 0.000 0.230 83 S C 0.434 175.040 174.600 0.011 0.000 0.950 83 S CA -0.025 58.098 58.200 -0.130 0.000 0.976 83 S CB -0.277 62.695 63.200 -0.380 0.000 0.779 83 S HN 0.052 nan 8.310 nan 0.000 0.487 84 I N 2.482 123.049 120.570 -0.006 0.000 2.312 84 I HA 0.293 4.468 4.170 0.009 0.000 0.290 84 I C -0.011 176.100 176.117 -0.011 0.000 1.008 84 I CA -0.846 60.472 61.300 0.030 0.000 1.226 84 I CB 0.635 38.647 38.000 0.019 0.000 1.371 84 I HN 0.041 nan 8.210 nan 0.000 0.468 85 L N 7.197 128.401 121.223 -0.031 0.000 2.418 85 L HA 0.218 4.563 4.340 0.009 0.000 0.274 85 L C 0.297 177.105 176.870 -0.104 0.000 1.135 85 L CA 0.209 54.986 54.840 -0.104 0.000 0.870 85 L CB 0.029 41.974 42.059 -0.191 0.000 1.154 85 L HN 0.604 nan 8.230 nan 0.000 0.462 86 E N 1.210 121.339 120.200 -0.118 0.000 2.356 86 E HA 0.151 4.506 4.350 0.009 0.000 0.275 86 E C -0.043 176.475 176.600 -0.137 0.000 0.904 86 E CA -0.546 55.791 56.400 -0.106 0.000 0.757 86 E CB 2.022 31.678 29.700 -0.073 0.000 1.232 86 E HN 0.434 nan 8.360 nan 0.000 0.442 87 S N 1.168 116.801 115.700 -0.111 0.000 2.382 87 S HA -0.175 4.301 4.470 0.009 0.000 0.228 87 S C 1.831 176.373 174.600 -0.096 0.000 1.027 87 S CA 2.208 60.346 58.200 -0.104 0.000 0.991 87 S CB -0.241 62.919 63.200 -0.066 0.000 0.823 87 S HN 0.580 nan 8.310 nan 0.000 0.469 88 S N 0.762 116.422 115.700 -0.066 0.000 2.447 88 S HA -0.020 4.455 4.470 0.009 0.000 0.233 88 S C 1.686 176.244 174.600 -0.070 0.000 1.006 88 S CA 1.155 59.344 58.200 -0.019 0.000 0.957 88 S CB -0.455 62.754 63.200 0.015 0.000 0.773 88 S HN 0.700 nan 8.310 nan 0.000 0.507 89 S N 0.096 115.656 115.700 -0.233 0.000 2.559 89 S HA 0.688 5.163 4.470 0.009 0.000 0.226 89 S C 0.352 174.348 174.600 -1.006 0.000 1.000 89 S CA -0.156 57.803 58.200 -0.401 0.000 0.948 89 S CB 0.209 63.341 63.200 -0.114 0.000 0.870 89 S HN 0.686 nan 8.310 nan 0.000 0.497 90 A N 1.380 123.680 122.820 -0.867 0.000 2.305 90 A HA 0.797 5.122 4.320 0.009 0.000 0.322 90 A C -0.865 176.293 177.584 -0.709 0.000 1.187 90 A CA -0.511 51.157 52.037 -0.616 0.000 0.825 90 A CB 0.387 19.297 19.000 -0.148 0.000 1.164 90 A HN 0.379 nan 8.150 nan 0.000 0.498 91 F N 0.696 120.753 119.950 0.177 0.000 2.613 91 F HA 0.542 5.074 4.527 0.008 0.000 0.314 91 F C -2.608 172.835 175.800 -0.594 0.000 1.075 91 F CA -2.763 55.180 58.000 -0.094 0.000 0.945 91 F CB 1.530 40.486 39.000 -0.073 0.000 1.310 91 F HN 0.239 nan 8.300 nan 0.000 0.467 92 P HA 0.005 nan 4.420 nan 0.000 0.266 92 P C -0.661 176.436 177.300 -0.338 0.000 1.215 92 P CA 0.214 62.738 63.100 -0.961 0.000 0.763 92 P CB 0.398 31.727 31.700 -0.618 0.000 0.806 93 D N 3.608 123.880 120.400 -0.212 0.000 2.522 93 D HA 0.049 4.694 4.640 0.009 0.000 0.218 93 D C 0.678 176.950 176.300 -0.046 0.000 1.149 93 D CA -0.013 53.953 54.000 -0.057 0.000 0.981 93 D CB -0.376 40.438 40.800 0.023 0.000 1.041 93 D HN 0.139 nan 8.370 nan 0.000 0.518 94 N N 1.607 120.271 118.700 -0.059 0.000 2.381 94 N HA -0.110 4.635 4.740 0.009 0.000 0.182 94 N C 1.479 176.979 175.510 -0.017 0.000 1.025 94 N CA 0.508 53.535 53.050 -0.039 0.000 0.888 94 N CB 0.323 38.782 38.487 -0.047 0.000 0.965 94 N HN 0.429 nan 8.380 nan 0.000 0.438 95 A N 1.081 123.896 122.820 -0.009 0.000 1.897 95 A HA 0.103 4.428 4.320 0.009 0.000 0.215 95 A C 2.376 179.969 177.584 0.015 0.000 1.181 95 A CA 1.537 53.575 52.037 0.002 0.000 0.620 95 A CB -0.525 18.479 19.000 0.006 0.000 0.821 95 A HN 0.282 nan 8.150 nan 0.000 0.443 96 A N -0.233 122.603 122.820 0.027 0.000 1.898 96 A HA -0.113 4.212 4.320 0.009 0.000 0.216 96 A C 2.240 179.840 177.584 0.028 0.000 1.181 96 A CA 1.593 53.659 52.037 0.048 0.000 0.620 96 A CB -0.491 18.552 19.000 0.072 0.000 0.819 96 A HN 0.546 nan 8.150 nan 0.000 0.442 97 R N -0.277 120.236 120.500 0.021 0.000 2.080 97 R HA -0.145 4.200 4.340 0.009 0.000 0.236 97 R C 2.371 178.669 176.300 -0.003 0.000 1.137 97 R CA 1.732 57.843 56.100 0.019 0.000 0.943 97 R CB -0.287 30.022 30.300 0.015 0.000 0.846 97 R HN 0.510 nan 8.270 nan 0.000 0.431 98 R N 0.093 120.589 120.500 -0.008 0.000 2.096 98 R HA -0.167 4.178 4.340 0.009 0.000 0.235 98 R C 2.366 178.645 176.300 -0.035 0.000 1.127 98 R CA 1.787 57.877 56.100 -0.017 0.000 0.968 98 R CB -0.278 30.015 30.300 -0.011 0.000 0.861 98 R HN 0.464 nan 8.270 nan 0.000 0.440 99 E N 0.544 120.723 120.200 -0.036 0.000 2.047 99 E HA -0.147 4.208 4.350 0.009 0.000 0.191 99 E C 1.868 178.366 176.600 -0.170 0.000 0.987 99 E CA 1.146 57.507 56.400 -0.066 0.000 0.799 99 E CB 0.201 29.892 29.700 -0.014 0.000 0.752 99 E HN 0.082 nan 8.360 nan 0.000 0.449 100 V N 1.432 121.237 119.914 -0.181 0.000 2.427 100 V HA -0.212 3.913 4.120 0.009 0.000 0.248 100 V C 1.956 177.938 176.094 -0.186 0.000 1.051 100 V CA 2.003 64.144 62.300 -0.265 0.000 1.048 100 V CB -0.464 31.274 31.823 -0.143 0.000 0.666 100 V HN 0.288 nan 8.190 nan 0.000 0.456 101 E N 0.681 120.818 120.200 -0.105 0.000 2.268 101 E HA -0.155 4.200 4.350 0.009 0.000 0.195 101 E C 2.199 178.755 176.600 -0.073 0.000 0.995 101 E CA 1.398 57.752 56.400 -0.077 0.000 0.836 101 E CB -0.157 29.525 29.700 -0.031 0.000 0.763 101 E HN 0.749 nan 8.360 nan 0.000 0.491 102 S N 0.237 115.887 115.700 -0.085 0.000 2.558 102 S HA 0.052 4.527 4.470 0.009 0.000 0.217 102 S C 0.902 175.453 174.600 -0.082 0.000 0.975 102 S CA -0.233 57.927 58.200 -0.066 0.000 0.912 102 S CB -0.198 62.970 63.200 -0.054 0.000 0.776 102 S HN 0.033 nan 8.310 nan 0.000 0.526 103 L N 2.113 123.257 121.223 -0.131 0.000 2.461 103 L HA 0.340 4.686 4.340 0.009 0.000 0.272 103 L C -2.464 174.356 176.870 -0.084 0.000 1.197 103 L CA -2.074 52.689 54.840 -0.129 0.000 0.836 103 L CB -0.087 41.842 42.059 -0.217 0.000 1.105 103 L HN 0.002 nan 8.230 nan 0.000 0.477 104 P HA 0.189 nan 4.420 nan 0.000 0.271 104 P C -1.059 176.210 177.300 -0.052 0.000 1.220 104 P CA 0.006 63.073 63.100 -0.055 0.000 0.768 104 P CB 1.084 32.755 31.700 -0.048 0.000 0.848 105 A N 2.766 125.565 122.820 -0.035 0.000 2.498 105 A HA 0.757 5.083 4.320 0.009 0.000 0.298 105 A C -0.780 176.829 177.584 0.042 0.000 1.075 105 A CA -0.643 51.389 52.037 -0.008 0.000 0.714 105 A CB 1.568 20.570 19.000 0.003 0.000 1.299 105 A HN 0.387 nan 8.150 nan 0.000 0.407 106 V N -1.326 118.613 119.914 0.041 0.000 2.789 106 V HA 0.643 4.769 4.120 0.009 0.000 0.311 106 V C 0.289 176.462 176.094 0.131 0.000 1.073 106 V CA -1.109 61.252 62.300 0.103 0.000 0.921 106 V CB 0.524 32.362 31.823 0.025 0.000 1.009 106 V HN 1.479 nan 8.190 nan 0.000 0.426 107 C N 7.266 126.754 119.300 0.312 0.000 2.611 107 C HA 0.319 4.784 4.460 0.009 0.000 0.416 107 C C 0.103 175.166 174.990 0.121 0.000 1.366 107 C CA 0.107 59.284 59.018 0.265 0.000 1.761 107 C CB 0.484 28.473 27.740 0.415 0.000 2.619 107 C HN 0.955 nan 8.230 nan 0.000 0.606 108 P HA -0.019 nan 4.420 nan 0.000 0.225 108 P C 0.392 177.737 177.300 0.074 0.000 1.156 108 P CA 0.570 63.701 63.100 0.052 0.000 0.787 108 P CB -0.081 31.643 31.700 0.041 0.000 0.802 109 S N 1.735 117.497 115.700 0.104 0.000 2.555 109 S HA -0.018 4.457 4.470 0.009 0.000 0.293 109 S C 0.303 174.935 174.600 0.054 0.000 1.248 109 S CA 0.129 58.371 58.200 0.070 0.000 1.096 109 S CB -0.740 62.501 63.200 0.068 0.000 0.881 109 S HN 0.131 nan 8.310 nan 0.000 0.498 110 D N 2.353 122.775 120.400 0.037 0.000 2.359 110 D HA 0.348 4.994 4.640 0.009 0.000 0.273 110 D C 1.098 177.417 176.300 0.033 0.000 1.362 110 D CA 1.320 55.341 54.000 0.035 0.000 1.010 110 D CB -0.530 40.287 40.800 0.029 0.000 1.090 110 D HN 0.749 nan 8.370 nan 0.000 0.521 111 G N 2.523 111.350 108.800 0.045 0.000 2.227 111 G HA2 -0.199 3.766 3.960 0.009 0.000 0.168 111 G HA3 -0.199 3.766 3.960 0.009 0.000 0.168 111 G C 0.307 175.247 174.900 0.067 0.000 1.006 111 G CA -0.184 44.950 45.100 0.057 0.000 0.684 111 G HN 0.681 nan 8.290 nan 0.000 0.489 112 C N 2.018 121.361 119.300 0.072 0.000 2.370 112 C HA 0.756 5.221 4.460 0.009 0.000 0.354 112 C C 2.052 177.115 174.990 0.120 0.000 1.218 112 C CA 0.882 59.968 59.018 0.114 0.000 2.154 112 C CB 1.032 28.876 27.740 0.174 0.000 2.391 112 C HN 0.781 nan 8.230 nan 0.000 0.540 113 T N 0.107 114.735 114.554 0.123 0.000 3.054 113 T HA 0.103 4.458 4.350 0.009 0.000 0.255 113 T C 0.181 174.903 174.700 0.037 0.000 1.035 113 T CA -0.341 61.802 62.100 0.070 0.000 0.941 113 T CB -0.219 68.679 68.868 0.049 0.000 1.026 113 T HN 0.787 nan 8.240 nan 0.000 0.533 114 W N 3.026 124.256 121.300 -0.117 0.000 2.295 114 W HA 0.380 5.043 4.660 0.005 0.000 0.335 114 W C -0.249 176.178 176.519 -0.153 0.000 1.351 114 W CA 0.154 57.353 57.345 -0.242 0.000 1.273 114 W CB 0.382 29.396 29.460 -0.742 0.000 1.214 114 W HN -0.010 nan 8.180 nan 0.000 0.563 115 K N 4.658 124.374 120.400 -1.139 0.000 2.502 115 K HA 0.739 5.065 4.320 0.009 0.000 0.257 115 K C -0.204 175.515 176.600 -1.468 0.000 0.938 115 K CA -0.763 54.935 56.287 -0.981 0.000 0.819 115 K CB 2.107 34.335 32.500 -0.454 0.000 1.333 115 K HN 0.717 nan 8.250 nan 0.000 0.434 116 G N 0.135 108.358 108.800 -0.961 0.000 2.323 116 G HA2 0.148 4.114 3.960 0.009 0.000 0.291 116 G HA3 0.148 4.114 3.960 0.009 0.000 0.291 116 G C -0.903 173.934 174.900 -0.104 0.000 1.278 116 G CA -0.616 44.162 45.100 -0.536 0.000 0.860 116 G HN 0.546 nan 8.290 nan 0.000 0.504 117 T N -1.057 113.519 114.554 0.036 0.000 2.828 117 T HA 0.421 4.776 4.350 0.009 0.000 0.290 117 T C 1.680 176.472 174.700 0.154 0.000 1.019 117 T CA 0.230 62.364 62.100 0.056 0.000 1.031 117 T CB 1.423 70.308 68.868 0.028 0.000 1.001 117 T HN 1.094 nan 8.240 nan 0.000 0.531 118 L N 0.533 121.770 121.223 0.023 0.000 2.131 118 L HA -0.012 4.334 4.340 0.009 0.000 0.210 118 L C 2.841 179.701 176.870 -0.017 0.000 1.092 118 L CA 1.549 56.354 54.840 -0.059 0.000 0.759 118 L CB -0.424 41.492 42.059 -0.239 0.000 0.903 118 L HN 0.884 nan 8.230 nan 0.000 0.435 119 K N -0.056 120.349 120.400 0.009 0.000 2.057 119 K HA -0.220 4.105 4.320 0.009 0.000 0.207 119 K C 1.848 178.499 176.600 0.084 0.000 1.049 119 K CA 1.903 58.208 56.287 0.029 0.000 0.931 119 K CB -0.072 32.443 32.500 0.024 0.000 0.714 119 K HN 0.479 nan 8.250 nan 0.000 0.440 120 E N -0.618 119.683 120.200 0.168 0.000 2.150 120 E HA -0.224 4.131 4.350 0.009 0.000 0.193 120 E C 1.835 178.571 176.600 0.228 0.000 0.985 120 E CA 1.125 57.678 56.400 0.254 0.000 0.814 120 E CB -0.210 29.717 29.700 0.379 0.000 0.752 120 E HN 0.381 nan 8.360 nan 0.000 0.466 121 Y N 2.079 122.440 120.300 0.102 0.000 2.114 121 Y HA -0.248 4.310 4.550 0.014 0.000 0.284 121 Y C 2.301 178.075 175.900 -0.210 0.000 1.143 121 Y CA 2.060 59.962 58.100 -0.330 0.000 1.135 121 Y CB -0.115 38.213 38.460 -0.220 0.000 0.980 121 Y HN -0.032 nan 8.280 nan 0.000 0.499 122 E N -0.362 119.771 120.200 -0.111 0.000 2.058 122 E HA -0.222 4.133 4.350 0.009 0.000 0.194 122 E C 2.191 178.728 176.600 -0.104 0.000 0.997 122 E CA 2.021 58.385 56.400 -0.060 0.000 0.801 122 E CB -0.271 29.503 29.700 0.123 0.000 0.746 122 E HN 0.586 nan 8.360 nan 0.000 0.450 123 S N -1.199 114.468 115.700 -0.056 0.000 2.470 123 S HA -0.020 4.455 4.470 0.009 0.000 0.225 123 S C 1.961 176.522 174.600 -0.064 0.000 1.006 123 S CA 0.637 58.815 58.200 -0.038 0.000 0.934 123 S CB 0.114 63.319 63.200 0.009 0.000 0.778 123 S HN 0.401 nan 8.310 nan 0.000 0.517 124 C N -0.393 118.852 119.300 -0.091 0.000 2.735 124 C HA 0.471 4.937 4.460 0.009 0.000 0.444 124 C C 2.278 177.154 174.990 -0.189 0.000 1.331 124 C CA 0.247 59.226 59.018 -0.066 0.000 2.225 124 C CB -0.738 27.055 27.740 0.089 0.000 2.917 124 C HN 0.737 nan 8.230 nan 0.000 0.567 125 H N 1.132 119.831 119.070 -0.618 0.000 2.460 125 H HA 0.218 4.778 4.556 0.007 0.000 0.297 125 H C 0.821 175.700 175.328 -0.748 0.000 1.023 125 H CA 0.550 56.092 56.048 -0.844 0.000 1.321 125 H CB -0.033 28.727 29.762 -1.670 0.000 1.455 125 H HN 0.381 nan 8.280 nan 0.000 0.539 126 E N 0.134 119.719 120.200 -1.026 0.000 2.529 126 E HA 0.098 4.453 4.350 0.009 0.000 0.259 126 E C 0.657 176.994 176.600 -0.438 0.000 0.966 126 E CA 0.916 56.834 56.400 -0.803 0.000 0.937 126 E CB -0.046 29.242 29.700 -0.685 0.000 0.923 126 E HN 0.762 nan 8.360 nan 0.000 0.468 127 G N 4.496 113.099 108.800 -0.328 0.000 2.179 127 G HA2 -0.325 3.641 3.960 0.009 0.000 0.260 127 G HA3 -0.325 3.641 3.960 0.009 0.000 0.260 127 G C 0.590 175.347 174.900 -0.238 0.000 0.977 127 G CA 0.511 45.480 45.100 -0.218 0.000 0.641 127 G HN 0.642 nan 8.290 nan 0.000 0.533 128 R N -0.878 119.400 120.500 -0.370 0.000 2.642 128 R HA 0.341 4.687 4.340 0.009 0.000 0.435 128 R C 0.446 176.483 176.300 -0.437 0.000 1.046 128 R CA 0.045 55.953 56.100 -0.320 0.000 1.103 128 R CB 0.284 30.427 30.300 -0.262 0.000 1.425 128 R HN 0.364 nan 8.270 nan 0.000 0.586 129 C N 1.873 120.880 119.300 -0.490 0.000 2.499 129 C HA 0.320 4.785 4.460 0.009 0.000 0.386 129 C C -1.054 173.858 174.990 -0.129 0.000 1.293 129 C CA -2.102 56.677 59.018 -0.399 0.000 1.884 129 C CB 0.878 28.443 27.740 -0.292 0.000 2.509 129 C HN 0.311 nan 8.230 nan 0.000 0.566 130 P HA -0.142 nan 4.420 nan 0.000 0.216 130 P C 1.584 178.822 177.300 -0.104 0.000 1.153 130 P CA 1.379 64.490 63.100 0.019 0.000 0.858 130 P CB 0.008 31.787 31.700 0.132 0.000 0.789 131 L N -2.097 118.984 121.223 -0.237 0.000 2.265 131 L HA -0.093 4.252 4.340 0.009 0.000 0.215 131 L C 2.030 178.829 176.870 -0.118 0.000 1.117 131 L CA 1.700 56.369 54.840 -0.286 0.000 0.782 131 L CB -1.150 40.772 42.059 -0.229 0.000 0.914 131 L HN 0.126 nan 8.230 nan 0.000 0.441 132 M N -1.552 117.996 119.600 -0.086 0.000 2.552 132 M HA 0.031 4.516 4.480 0.009 0.000 0.264 132 M C 2.214 178.481 176.300 -0.054 0.000 1.159 132 M CA 1.075 56.337 55.300 -0.063 0.000 1.176 132 M CB -0.494 32.065 32.600 -0.069 0.000 1.327 132 M HN 0.143 nan 8.290 nan 0.000 0.481 133 L N -0.366 120.825 121.223 -0.052 0.000 2.298 133 L HA 0.057 4.403 4.340 0.009 0.000 0.209 133 L C 0.072 176.934 176.870 -0.012 0.000 1.084 133 L CA 0.031 54.849 54.840 -0.036 0.000 0.816 133 L CB 0.023 42.058 42.059 -0.041 0.000 0.967 133 L HN 0.106 nan 8.230 nan 0.000 0.460 134 L N 1.266 122.500 121.223 0.018 0.000 2.315 134 L HA 0.070 4.415 4.340 0.009 0.000 0.278 134 L C 1.558 178.448 176.870 0.033 0.000 1.088 134 L CA 0.151 55.025 54.840 0.057 0.000 0.899 134 L CB 0.493 42.637 42.059 0.142 0.000 1.277 134 L HN 0.201 nan 8.230 nan 0.000 0.431 135 E N 1.511 121.664 120.200 -0.078 0.000 2.209 135 E HA -0.229 4.127 4.350 0.009 0.000 0.196 135 E C 0.377 176.840 176.600 -0.229 0.000 0.993 135 E CA 1.349 57.637 56.400 -0.187 0.000 0.819 135 E CB -0.048 29.463 29.700 -0.315 0.000 0.745 135 E HN 0.595 nan 8.360 nan 0.000 0.477 136 H N -0.291 118.819 119.070 0.068 0.000 2.526 136 H HA 0.102 4.663 4.556 0.008 0.000 0.274 136 H C 0.754 176.124 175.328 0.070 0.000 0.999 136 H CA 0.071 56.152 56.048 0.054 0.000 1.157 136 H CB -0.291 29.488 29.762 0.028 0.000 1.407 136 H HN 0.262 nan 8.280 nan 0.000 0.568 137 H N 0.000 119.119 119.070 0.082 0.000 2.539 137 H HA 0.000 4.561 4.556 0.008 0.000 0.296 137 H CA 0.000 56.089 56.048 0.068 0.000 1.023 137 H CB 0.000 29.791 29.762 0.049 0.000 1.292 137 H HN 0.000 nan 8.280 nan 0.000 0.496