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 2gj3_1_A DATA FIRST_RESID 22 DATA SEQUENCE LLPEIFRQTV EHAPIAISIT DLKANILYAN RAFRTITGYG SEEVLGKNES DATA SEQUENCE ILSNGTTPRL VYQALWGRLA QKKPWSGVLV NRRKDKTLYL AELTVAPVLN DATA SEQUENCE EAGETIYYLG MHRDTSELH 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.953 176.870 0.139 0.000 1.165 22 L CA 0.000 54.875 54.840 0.058 0.000 0.813 22 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 23 L N 3.056 124.314 121.223 0.058 0.000 2.453 23 L HA 0.279 4.620 4.340 0.001 0.000 0.261 23 L C -1.171 175.796 176.870 0.163 0.000 1.179 23 L CA -1.207 53.688 54.840 0.092 0.000 0.813 23 L CB 0.645 42.727 42.059 0.038 0.000 1.110 23 L HN 0.370 nan 8.230 nan 0.000 0.466 24 P HA -0.192 nan 4.420 nan 0.000 0.216 24 P C 1.285 178.671 177.300 0.143 0.000 1.150 24 P CA 0.897 64.126 63.100 0.215 0.000 0.843 24 P CB 0.354 32.113 31.700 0.098 0.000 0.787 25 E N -0.160 120.078 120.200 0.062 0.000 2.130 25 E HA -0.195 4.156 4.350 0.001 0.000 0.196 25 E C 1.807 178.401 176.600 -0.010 0.000 0.998 25 E CA 1.253 57.668 56.400 0.025 0.000 0.806 25 E CB -0.946 28.762 29.700 0.012 0.000 0.738 25 E HN 0.066 nan 8.360 nan 0.000 0.459 26 I N -0.032 120.490 120.570 -0.081 0.000 2.252 26 I HA -0.184 3.987 4.170 0.001 0.000 0.245 26 I C 1.891 177.834 176.117 -0.289 0.000 1.102 26 I CA 1.091 62.252 61.300 -0.233 0.000 1.385 26 I CB -1.273 36.484 38.000 -0.405 0.000 1.064 26 I HN 0.109 nan 8.210 nan 0.000 0.414 27 F N 0.992 120.936 119.950 -0.010 0.000 2.234 27 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 27 F C 2.734 178.513 175.800 -0.035 0.000 1.087 27 F CA 1.015 59.004 58.000 -0.020 0.000 1.340 27 F CB -0.737 38.244 39.000 -0.031 0.000 1.031 27 F HN -0.002 nan 8.300 nan 0.000 0.500 28 R N 0.228 120.783 120.500 0.092 0.000 2.081 28 R HA -0.161 4.179 4.340 0.001 0.000 0.235 28 R C 2.257 178.587 176.300 0.050 0.000 1.131 28 R CA 1.277 57.382 56.100 0.008 0.000 0.960 28 R CB -0.148 30.144 30.300 -0.015 0.000 0.856 28 R HN 0.143 nan 8.270 nan 0.000 0.436 29 Q N -0.264 119.574 119.800 0.063 0.000 2.124 29 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 29 Q C 2.035 178.141 176.000 0.176 0.000 0.977 29 Q CA 2.070 57.955 55.803 0.138 0.000 0.850 29 Q CB -0.397 28.391 28.738 0.084 0.000 0.901 29 Q HN 0.393 nan 8.270 nan 0.000 0.429 30 T N 0.913 115.517 114.554 0.084 0.000 2.674 30 T HA -0.093 4.258 4.350 0.001 0.000 0.265 30 T C 2.110 176.883 174.700 0.122 0.000 1.039 30 T CA 1.422 63.575 62.100 0.089 0.000 1.150 30 T CB -0.308 68.594 68.868 0.056 0.000 0.864 30 T HN 0.041 nan 8.240 nan 0.000 0.427 31 V N 1.461 121.438 119.914 0.105 0.000 2.287 31 V HA -0.184 3.937 4.120 0.001 0.000 0.248 31 V C 2.601 178.777 176.094 0.137 0.000 1.053 31 V CA 2.048 64.408 62.300 0.100 0.000 1.027 31 V CB -0.655 31.174 31.823 0.011 0.000 0.646 31 V HN 0.437 nan 8.190 nan 0.000 0.447 32 E N -0.133 120.147 120.200 0.134 0.000 2.085 32 E HA -0.232 4.119 4.350 0.001 0.000 0.194 32 E C 2.009 178.501 176.600 -0.181 0.000 0.994 32 E CA 1.638 58.056 56.400 0.030 0.000 0.801 32 E CB -0.215 29.471 29.700 -0.023 0.000 0.743 32 E HN 0.723 nan 8.360 nan 0.000 0.453 33 H N -0.768 118.344 119.070 0.070 0.000 2.551 33 H HA 0.394 4.951 4.556 0.001 0.000 0.271 33 H C -0.038 175.315 175.328 0.040 0.000 0.984 33 H CA 0.398 56.472 56.048 0.044 0.000 1.164 33 H CB 0.018 29.794 29.762 0.025 0.000 1.437 33 H HN 0.147 nan 8.280 nan 0.000 0.550 34 A N 3.001 125.892 122.820 0.118 0.000 2.462 34 A HA 0.152 4.472 4.320 0.001 0.000 0.243 34 A C -1.549 176.074 177.584 0.064 0.000 1.076 34 A CA -0.967 51.124 52.037 0.090 0.000 0.773 34 A CB 0.206 19.257 19.000 0.085 0.000 1.010 34 A HN 0.065 nan 8.150 nan 0.000 0.493 35 P HA 0.302 nan 4.420 nan 0.000 0.220 35 P C -0.641 176.668 177.300 0.014 0.000 1.793 35 P CA 0.524 63.642 63.100 0.029 0.000 0.917 35 P CB -0.377 31.339 31.700 0.027 0.000 1.755 36 I N -0.815 119.765 120.570 0.016 0.000 2.827 36 I HA 0.591 4.762 4.170 0.001 0.000 0.298 36 I C -1.032 175.081 176.117 -0.007 0.000 1.235 36 I CA -1.392 59.906 61.300 -0.003 0.000 1.021 36 I CB 2.652 40.669 38.000 0.027 0.000 1.259 36 I HN -0.109 nan 8.210 nan 0.000 0.427 37 A N 7.788 130.548 122.820 -0.100 0.000 2.492 37 A HA 0.578 4.898 4.320 0.001 0.000 0.254 37 A C -0.656 177.010 177.584 0.137 0.000 1.091 37 A CA 0.252 52.259 52.037 -0.051 0.000 0.768 37 A CB -0.169 18.536 19.000 -0.491 0.000 1.028 37 A HN 0.577 nan 8.150 nan 0.000 0.498 38 I N 2.486 123.184 120.570 0.214 0.000 2.499 38 I HA 0.384 4.555 4.170 0.001 0.000 0.288 38 I C -0.012 176.142 176.117 0.062 0.000 1.048 38 I CA -0.262 61.146 61.300 0.181 0.000 1.062 38 I CB 2.404 40.508 38.000 0.173 0.000 1.238 38 I HN 0.719 nan 8.210 nan 0.000 0.426 39 S N 6.372 122.067 115.700 -0.007 0.000 2.548 39 S HA 0.812 5.283 4.470 0.001 0.000 0.286 39 S C -0.866 173.729 174.600 -0.008 0.000 1.098 39 S CA -0.783 57.276 58.200 -0.235 0.000 0.930 39 S CB 2.301 65.149 63.200 -0.587 0.000 1.070 39 S HN 0.458 nan 8.310 nan 0.000 0.480 40 I N 2.191 122.771 120.570 0.018 0.000 2.465 40 I HA 0.565 4.735 4.170 0.001 0.000 0.291 40 I C 0.040 176.171 176.117 0.024 0.000 1.014 40 I CA -0.438 60.872 61.300 0.018 0.000 1.093 40 I CB 2.527 40.482 38.000 -0.075 0.000 1.267 40 I HN 0.972 nan 8.210 nan 0.000 0.431 41 T N 0.160 114.776 114.554 0.103 0.000 2.907 41 T HA 0.504 4.854 4.350 0.001 0.000 0.290 41 T C -0.568 174.269 174.700 0.228 0.000 1.066 41 T CA -0.927 61.261 62.100 0.146 0.000 1.012 41 T CB 1.985 70.959 68.868 0.176 0.000 1.184 41 T HN 0.565 nan 8.240 nan 0.000 0.522 42 D N 0.663 121.182 120.400 0.198 0.000 2.414 42 D HA 0.104 4.744 4.640 0.001 0.000 0.259 42 D C 1.015 177.424 176.300 0.182 0.000 1.269 42 D CA -0.860 53.236 54.000 0.160 0.000 1.028 42 D CB 0.060 40.929 40.800 0.115 0.000 1.093 42 D HN 0.288 nan 8.370 nan 0.000 0.545 43 L N -1.327 119.958 121.223 0.103 0.000 2.610 43 L HA 0.098 4.438 4.340 0.001 0.000 0.232 43 L C 1.500 178.638 176.870 0.447 0.000 1.149 43 L CA 1.063 56.034 54.840 0.219 0.000 0.872 43 L CB -0.918 41.170 42.059 0.048 0.000 0.992 43 L HN 0.415 nan 8.230 nan 0.000 0.447 44 K N -0.621 119.970 120.400 0.317 0.000 2.414 44 K HA 0.504 4.825 4.320 0.001 0.000 0.204 44 K C 0.883 177.682 176.600 0.332 0.000 1.026 44 K CA 0.466 56.910 56.287 0.261 0.000 1.108 44 K CB 0.600 33.155 32.500 0.092 0.000 0.855 44 K HN 0.017 nan 8.250 nan 0.000 0.517 45 A N 1.186 124.252 122.820 0.410 0.000 3.031 45 A HA -0.155 4.166 4.320 0.001 0.000 0.244 45 A C -0.535 177.149 177.584 0.166 0.000 1.341 45 A CA 0.226 52.446 52.037 0.305 0.000 0.943 45 A CB -2.161 17.062 19.000 0.372 0.000 1.122 45 A HN 0.440 nan 8.150 nan 0.000 0.760 46 N N 0.148 118.928 118.700 0.134 0.000 2.497 46 N HA 0.401 5.142 4.740 0.001 0.000 0.268 46 N C 0.126 175.672 175.510 0.059 0.000 1.171 46 N CA 0.227 53.321 53.050 0.073 0.000 0.948 46 N CB 0.550 39.072 38.487 0.059 0.000 1.069 46 N HN 0.577 nan 8.380 nan 0.000 0.460 47 I N 2.756 123.332 120.570 0.010 0.000 2.471 47 I HA -0.010 4.160 4.170 0.001 0.000 0.286 47 I C 1.471 177.573 176.117 -0.025 0.000 1.079 47 I CA -0.054 61.224 61.300 -0.036 0.000 1.398 47 I CB 0.698 38.630 38.000 -0.113 0.000 1.403 47 I HN 0.373 nan 8.210 nan 0.000 0.530 48 L N 6.744 127.964 121.223 -0.005 0.000 2.556 48 L HA 0.207 4.547 4.340 0.001 0.000 0.226 48 L C -0.263 176.625 176.870 0.030 0.000 1.089 48 L CA 0.027 54.879 54.840 0.020 0.000 0.864 48 L CB 0.126 42.213 42.059 0.047 0.000 1.067 48 L HN 0.549 nan 8.230 nan 0.000 0.477 49 Y N 0.269 120.484 120.300 -0.142 0.000 2.521 49 Y HA 0.651 5.202 4.550 0.001 0.000 0.332 49 Y C -1.639 174.122 175.900 -0.231 0.000 1.121 49 Y CA -1.084 56.923 58.100 -0.154 0.000 1.037 49 Y CB 1.442 39.805 38.460 -0.161 0.000 1.330 49 Y HN -0.168 nan 8.280 nan 0.000 0.452 50 A N 5.084 127.183 122.820 -1.203 0.000 2.488 50 A HA 0.551 4.871 4.320 0.001 0.000 0.298 50 A C -1.348 175.702 177.584 -0.891 0.000 1.044 50 A CA -0.866 50.621 52.037 -0.917 0.000 0.693 50 A CB 0.987 19.597 19.000 -0.651 0.000 1.272 50 A HN 0.879 nan 8.150 nan 0.000 0.402 51 N N 1.459 119.910 118.700 -0.415 0.000 2.364 51 N HA 0.234 4.975 4.740 0.001 0.000 0.264 51 N C 0.668 176.140 175.510 -0.063 0.000 1.263 51 N CA -0.436 52.521 53.050 -0.155 0.000 0.959 51 N CB 0.352 38.893 38.487 0.090 0.000 1.204 51 N HN 0.642 nan 8.380 nan 0.000 0.550 52 R N -0.584 119.870 120.500 -0.078 0.000 2.081 52 R HA -0.082 4.259 4.340 0.001 0.000 0.235 52 R C 1.973 178.272 176.300 -0.001 0.000 1.131 52 R CA 1.815 57.881 56.100 -0.056 0.000 0.960 52 R CB -0.768 29.469 30.300 -0.105 0.000 0.856 52 R HN 0.740 nan 8.270 nan 0.000 0.436 53 A N 0.992 123.817 122.820 0.009 0.000 1.902 53 A HA -0.205 4.116 4.320 0.001 0.000 0.217 53 A C 1.978 179.567 177.584 0.009 0.000 1.181 53 A CA 1.173 53.208 52.037 -0.004 0.000 0.623 53 A CB -0.664 18.329 19.000 -0.012 0.000 0.818 53 A HN 0.354 nan 8.150 nan 0.000 0.443 54 F N 0.731 120.632 119.950 -0.082 0.000 2.095 54 F HA -0.210 4.318 4.527 0.001 0.000 0.298 54 F C 2.432 178.237 175.800 0.008 0.000 1.104 54 F CA 2.107 60.081 58.000 -0.044 0.000 1.232 54 F CB -0.207 38.785 39.000 -0.013 0.000 0.987 54 F HN 0.132 nan 8.300 nan 0.000 0.475 55 R N -0.750 119.903 120.500 0.253 0.000 2.075 55 R HA -0.115 4.225 4.340 0.001 0.000 0.232 55 R C 2.114 178.431 176.300 0.028 0.000 1.126 55 R CA 1.901 58.103 56.100 0.170 0.000 0.963 55 R CB -0.982 29.386 30.300 0.114 0.000 0.858 55 R HN 0.253 nan 8.270 nan 0.000 0.435 56 T N 1.255 115.803 114.554 -0.010 0.000 2.746 56 T HA -0.086 4.264 4.350 0.001 0.000 0.267 56 T C 1.899 176.542 174.700 -0.095 0.000 1.039 56 T CA 1.154 63.226 62.100 -0.046 0.000 1.142 56 T CB -0.104 68.739 68.868 -0.041 0.000 0.866 56 T HN 0.134 nan 8.240 nan 0.000 0.444 57 I N 1.514 121.985 120.570 -0.164 0.000 2.233 57 I HA -0.147 4.024 4.170 0.001 0.000 0.243 57 I C 2.913 178.854 176.117 -0.295 0.000 1.093 57 I CA 1.525 62.650 61.300 -0.292 0.000 1.380 57 I CB -0.429 37.342 38.000 -0.381 0.000 1.067 57 I HN 0.386 nan 8.210 nan 0.000 0.413 58 T N -2.339 112.078 114.554 -0.228 0.000 3.043 58 T HA 0.152 4.503 4.350 0.001 0.000 0.263 58 T C 1.655 176.270 174.700 -0.142 0.000 1.094 58 T CA 0.746 62.785 62.100 -0.101 0.000 1.127 58 T CB 0.307 69.113 68.868 -0.103 0.000 0.905 58 T HN 0.538 nan 8.240 nan 0.000 0.490 59 G N 0.225 108.927 108.800 -0.163 0.000 2.195 59 G HA2 -0.224 3.736 3.960 0.001 0.000 0.246 59 G HA3 -0.224 3.736 3.960 0.001 0.000 0.246 59 G C -0.115 174.577 174.900 -0.346 0.000 0.984 59 G CA 0.012 44.956 45.100 -0.259 0.000 0.633 59 G HN 0.647 nan 8.290 nan 0.000 0.525 60 Y N 1.495 121.820 120.300 0.041 0.000 2.336 60 Y HA 0.516 5.067 4.550 0.001 0.000 0.335 60 Y C 1.418 177.355 175.900 0.062 0.000 1.046 60 Y CA 0.076 58.217 58.100 0.067 0.000 1.198 60 Y CB 1.313 39.841 38.460 0.114 0.000 1.182 60 Y HN 0.277 nan 8.280 nan 0.000 0.502 61 G N 0.536 109.428 108.800 0.153 0.000 2.616 61 G HA2 0.205 4.166 3.960 0.001 0.000 0.268 61 G HA3 0.205 4.166 3.960 0.001 0.000 0.268 61 G C 0.860 175.814 174.900 0.089 0.000 1.213 61 G CA -0.142 45.012 45.100 0.091 0.000 0.926 61 G HN 0.745 nan 8.290 nan 0.000 0.523 62 S N -0.913 114.811 115.700 0.041 0.000 2.400 62 S HA -0.142 4.328 4.470 0.001 0.000 0.232 62 S C 1.631 176.237 174.600 0.010 0.000 1.025 62 S CA 1.857 60.062 58.200 0.009 0.000 0.993 62 S CB -0.232 62.961 63.200 -0.011 0.000 0.808 62 S HN 0.726 nan 8.310 nan 0.000 0.478 63 E N 1.671 121.888 120.200 0.028 0.000 2.045 63 E HA -0.096 4.255 4.350 0.001 0.000 0.190 63 E C 2.382 179.005 176.600 0.039 0.000 0.968 63 E CA 1.033 57.449 56.400 0.026 0.000 0.813 63 E CB -0.210 29.506 29.700 0.027 0.000 0.780 63 E HN 0.900 nan 8.360 nan 0.000 0.455 64 E N 1.382 121.623 120.200 0.068 0.000 2.204 64 E HA -0.148 4.202 4.350 0.001 0.000 0.195 64 E C 2.124 178.768 176.600 0.073 0.000 0.990 64 E CA 0.932 57.382 56.400 0.085 0.000 0.821 64 E CB -0.197 29.587 29.700 0.141 0.000 0.750 64 E HN 0.071 nan 8.360 nan 0.000 0.477 65 V N 1.229 121.199 119.914 0.094 0.000 2.759 65 V HA -0.132 3.989 4.120 0.001 0.000 0.256 65 V C 1.931 178.013 176.094 -0.020 0.000 1.080 65 V CA 1.147 63.479 62.300 0.054 0.000 1.101 65 V CB -0.260 31.642 31.823 0.132 0.000 0.698 65 V HN 0.345 nan 8.190 nan 0.000 0.477 66 L N 0.078 121.291 121.223 -0.017 0.000 2.599 66 L HA 0.202 4.542 4.340 0.001 0.000 0.230 66 L C 1.918 178.780 176.870 -0.014 0.000 1.141 66 L CA 0.805 55.629 54.840 -0.027 0.000 0.877 66 L CB -0.481 41.566 42.059 -0.021 0.000 1.009 66 L HN 0.442 nan 8.230 nan 0.000 0.447 67 G N -0.962 107.830 108.800 -0.014 0.000 3.453 67 G HA2 0.104 4.065 3.960 0.001 0.000 0.263 67 G HA3 0.104 4.065 3.960 0.001 0.000 0.263 67 G C 0.539 175.417 174.900 -0.035 0.000 1.060 67 G CA -0.203 44.889 45.100 -0.013 0.000 0.793 67 G HN -0.086 nan 8.290 nan 0.000 0.532 68 K N 0.561 120.923 120.400 -0.064 0.000 2.185 68 K HA 0.358 4.678 4.320 0.001 0.000 0.240 68 K C -0.760 175.805 176.600 -0.058 0.000 0.983 68 K CA -0.865 55.358 56.287 -0.105 0.000 0.873 68 K CB 1.466 33.821 32.500 -0.241 0.000 1.118 68 K HN 0.069 nan 8.250 nan 0.000 0.441 69 N N 1.193 119.862 118.700 -0.052 0.000 2.430 69 N HA 0.060 4.800 4.740 0.001 0.000 0.298 69 N C 0.426 175.936 175.510 -0.001 0.000 1.130 69 N CA -0.155 52.892 53.050 -0.006 0.000 0.894 69 N CB 1.213 39.700 38.487 -0.001 0.000 1.209 69 N HN 0.315 nan 8.380 nan 0.000 0.503 70 E N 0.495 120.724 120.200 0.048 0.000 2.267 70 E HA -0.145 4.206 4.350 0.001 0.000 0.197 70 E C 1.561 178.161 176.600 0.001 0.000 0.998 70 E CA 0.982 57.422 56.400 0.067 0.000 0.830 70 E CB -0.136 29.610 29.700 0.077 0.000 0.751 70 E HN 0.688 nan 8.360 nan 0.000 0.491 71 S N 0.904 116.587 115.700 -0.027 0.000 2.465 71 S HA -0.157 4.314 4.470 0.001 0.000 0.241 71 S C 1.965 176.518 174.600 -0.080 0.000 1.000 71 S CA 0.537 58.680 58.200 -0.095 0.000 0.964 71 S CB -0.313 62.834 63.200 -0.089 0.000 0.763 71 S HN 0.116 nan 8.310 nan 0.000 0.512 72 I N 1.685 122.220 120.570 -0.059 0.000 2.423 72 I HA -0.055 4.116 4.170 0.001 0.000 0.254 72 I C 1.858 177.979 176.117 0.007 0.000 1.151 72 I CA 1.044 62.313 61.300 -0.052 0.000 1.421 72 I CB -0.320 37.579 38.000 -0.168 0.000 1.079 72 I HN 0.358 nan 8.210 nan 0.000 0.431 73 L N -0.427 120.797 121.223 0.002 0.000 2.492 73 L HA 0.041 4.382 4.340 0.001 0.000 0.223 73 L C 1.460 178.318 176.870 -0.019 0.000 1.132 73 L CA 0.199 55.049 54.840 0.017 0.000 0.850 73 L CB -0.850 41.210 42.059 0.003 0.000 0.966 73 L HN 0.272 nan 8.230 nan 0.000 0.454 74 S N 0.270 115.938 115.700 -0.052 0.000 2.608 74 S HA 0.238 4.708 4.470 0.001 0.000 0.261 74 S C -0.105 174.509 174.600 0.024 0.000 1.314 74 S CA -0.554 57.623 58.200 -0.038 0.000 0.992 74 S CB 1.577 64.641 63.200 -0.226 0.000 0.935 74 S HN 0.408 nan 8.310 nan 0.000 0.564 75 N N -1.181 117.576 118.700 0.095 0.000 3.521 75 N HA 0.127 4.868 4.740 0.001 0.000 0.228 75 N C 0.446 176.007 175.510 0.086 0.000 1.328 75 N CA -0.159 52.929 53.050 0.063 0.000 0.907 75 N CB 0.500 39.005 38.487 0.030 0.000 1.487 75 N HN 0.745 nan 8.380 nan 0.000 0.503 76 G N 0.065 108.897 108.800 0.054 0.000 2.776 76 G HA2 -0.079 3.882 3.960 0.001 0.000 0.209 76 G HA3 -0.079 3.882 3.960 0.001 0.000 0.209 76 G C 0.956 175.865 174.900 0.015 0.000 1.145 76 G CA 1.209 46.335 45.100 0.043 0.000 0.791 76 G HN 0.639 nan 8.290 nan 0.000 0.530 77 T N 0.712 115.268 114.554 0.004 0.000 2.833 77 T HA -0.040 4.310 4.350 0.001 0.000 0.269 77 T C 1.342 176.021 174.700 -0.035 0.000 1.054 77 T CA 0.981 63.073 62.100 -0.015 0.000 1.135 77 T CB -0.102 68.754 68.868 -0.021 0.000 0.869 77 T HN 0.200 nan 8.240 nan 0.000 0.466 78 T N 3.798 118.325 114.554 -0.045 0.000 2.780 78 T HA 0.323 4.674 4.350 0.001 0.000 0.294 78 T C -2.434 172.156 174.700 -0.183 0.000 0.949 78 T CA -1.225 60.800 62.100 -0.125 0.000 1.074 78 T CB 1.163 69.936 68.868 -0.159 0.000 0.910 78 T HN 0.045 nan 8.240 nan 0.000 0.501 79 P HA 0.158 nan 4.420 nan 0.000 0.268 79 P C 0.978 178.097 177.300 -0.302 0.000 1.205 79 P CA -0.459 62.540 63.100 -0.168 0.000 0.771 79 P CB 0.641 32.270 31.700 -0.119 0.000 0.858 80 R N 2.199 122.599 120.500 -0.168 0.000 2.152 80 R HA -0.060 4.281 4.340 0.001 0.000 0.232 80 R C 1.854 178.077 176.300 -0.130 0.000 1.117 80 R CA 1.116 57.154 56.100 -0.103 0.000 0.981 80 R CB -0.965 29.364 30.300 0.048 0.000 0.870 80 R HN 0.541 nan 8.270 nan 0.000 0.451 81 L N 0.608 121.762 121.223 -0.115 0.000 2.261 81 L HA -0.141 4.200 4.340 0.001 0.000 0.216 81 L C 2.335 179.120 176.870 -0.142 0.000 1.114 81 L CA 0.670 55.458 54.840 -0.087 0.000 0.777 81 L CB -0.443 41.584 42.059 -0.054 0.000 0.910 81 L HN -0.059 nan 8.230 nan 0.000 0.440 82 V N -0.919 118.827 119.914 -0.280 0.000 2.427 82 V HA -0.307 3.814 4.120 0.001 0.000 0.248 82 V C 2.110 177.969 176.094 -0.392 0.000 1.051 82 V CA 1.796 63.901 62.300 -0.324 0.000 1.048 82 V CB -0.671 30.927 31.823 -0.375 0.000 0.666 82 V HN 0.387 nan 8.190 nan 0.000 0.456 83 Y N 0.083 120.291 120.300 -0.154 0.000 2.242 83 Y HA -0.218 4.332 4.550 0.001 0.000 0.291 83 Y C 2.747 178.621 175.900 -0.043 0.000 1.137 83 Y CA 1.134 59.166 58.100 -0.114 0.000 1.181 83 Y CB -0.319 38.142 38.460 0.001 0.000 0.989 83 Y HN 0.238 nan 8.280 nan 0.000 0.527 84 Q N 0.302 120.154 119.800 0.086 0.000 2.124 84 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 84 Q C 2.615 178.602 176.000 -0.021 0.000 0.977 84 Q CA 1.254 57.089 55.803 0.053 0.000 0.850 84 Q CB -0.308 28.442 28.738 0.020 0.000 0.901 84 Q HN 0.550 nan 8.270 nan 0.000 0.429 85 A N 1.414 124.152 122.820 -0.136 0.000 1.877 85 A HA -0.179 4.142 4.320 0.001 0.000 0.216 85 A C 2.054 179.375 177.584 -0.439 0.000 1.186 85 A CA 1.290 53.214 52.037 -0.188 0.000 0.620 85 A CB -0.858 18.096 19.000 -0.077 0.000 0.822 85 A HN 0.478 nan 8.150 nan 0.000 0.443 86 L N -1.967 118.712 121.223 -0.908 0.000 2.017 86 L HA -0.186 4.155 4.340 0.001 0.000 0.208 86 L C 2.450 179.023 176.870 -0.495 0.000 1.073 86 L CA 2.060 56.248 54.840 -1.088 0.000 0.745 86 L CB -0.454 40.780 42.059 -1.374 0.000 0.894 86 L HN 0.582 nan 8.230 nan 0.000 0.432 87 W N 0.655 121.763 121.300 -0.319 0.000 2.363 87 W HA -0.052 4.609 4.660 0.001 0.000 0.296 87 W C 2.590 179.021 176.519 -0.146 0.000 1.212 87 W CA 1.301 58.512 57.345 -0.224 0.000 1.260 87 W CB -0.684 28.673 29.460 -0.172 0.000 1.131 87 W HN 0.290 nan 8.180 nan 0.000 0.530 88 G N 0.161 109.023 108.800 0.104 0.000 2.422 88 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 88 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 88 G C 1.658 176.598 174.900 0.067 0.000 1.146 88 G CA 0.723 45.870 45.100 0.079 0.000 0.769 88 G HN 0.088 nan 8.290 nan 0.000 0.547 89 R N -0.061 120.465 120.500 0.043 0.000 2.062 89 R HA 0.154 4.494 4.340 0.001 0.000 0.229 89 R C 2.654 178.986 176.300 0.053 0.000 1.128 89 R CA 0.416 56.562 56.100 0.077 0.000 0.960 89 R CB -0.910 29.483 30.300 0.154 0.000 0.855 89 R HN 0.353 nan 8.270 nan 0.000 0.432 90 L N 0.682 121.882 121.223 -0.039 0.000 2.079 90 L HA -0.164 4.176 4.340 0.001 0.000 0.210 90 L C 2.530 179.469 176.870 0.114 0.000 1.081 90 L CA 1.437 56.234 54.840 -0.070 0.000 0.752 90 L CB -0.616 41.123 42.059 -0.533 0.000 0.896 90 L HN 0.197 nan 8.230 nan 0.000 0.433 91 A N -0.923 121.982 122.820 0.142 0.000 2.119 91 A HA -0.156 4.165 4.320 0.001 0.000 0.217 91 A C 2.023 179.693 177.584 0.143 0.000 1.153 91 A CA 0.889 53.045 52.037 0.200 0.000 0.692 91 A CB -0.262 18.850 19.000 0.186 0.000 0.799 91 A HN 0.511 nan 8.150 nan 0.000 0.458 92 Q N -0.786 119.081 119.800 0.112 0.000 2.403 92 Q HA 0.071 4.412 4.340 0.001 0.000 0.203 92 Q C -0.428 175.626 176.000 0.090 0.000 0.932 92 Q CA 0.299 56.155 55.803 0.089 0.000 0.945 92 Q CB 0.067 28.849 28.738 0.074 0.000 1.045 92 Q HN 0.645 nan 8.270 nan 0.000 0.511 93 K N 0.232 120.703 120.400 0.119 0.000 3.251 93 K HA -0.165 4.156 4.320 0.001 0.000 0.282 93 K C -0.914 175.743 176.600 0.095 0.000 1.201 93 K CA 0.663 57.018 56.287 0.113 0.000 0.827 93 K CB -1.359 31.190 32.500 0.082 0.000 1.286 93 K HN 0.112 nan 8.250 nan 0.000 0.503 94 K N 0.422 120.879 120.400 0.095 0.000 2.328 94 K HA 0.451 4.772 4.320 0.001 0.000 0.246 94 K C -2.558 174.098 176.600 0.093 0.000 0.955 94 K CA -2.286 54.050 56.287 0.083 0.000 0.817 94 K CB 2.137 34.684 32.500 0.079 0.000 1.208 94 K HN -0.190 nan 8.250 nan 0.000 0.432 95 P HA 0.132 nan 4.420 nan 0.000 0.276 95 P C -1.358 176.039 177.300 0.161 0.000 1.252 95 P CA -0.407 62.755 63.100 0.103 0.000 0.802 95 P CB 0.714 32.455 31.700 0.067 0.000 1.035 96 W N 1.023 122.297 121.300 -0.044 0.000 2.883 96 W HA 0.538 5.199 4.660 0.001 0.000 0.335 96 W C -1.386 175.114 176.519 -0.032 0.000 1.083 96 W CA -0.292 57.027 57.345 -0.044 0.000 1.233 96 W CB 2.005 31.420 29.460 -0.074 0.000 1.412 96 W HN 0.242 nan 8.180 nan 0.000 0.490 97 S N 3.341 118.577 115.700 -0.773 0.000 2.538 97 S HA 0.899 5.370 4.470 0.001 0.000 0.288 97 S C -0.348 173.379 174.600 -1.456 0.000 1.108 97 S CA 0.128 57.826 58.200 -0.837 0.000 0.971 97 S CB 1.141 64.113 63.200 -0.380 0.000 1.041 97 S HN 1.051 nan 8.310 nan 0.000 0.483 98 G N 1.277 109.293 108.800 -1.306 0.000 2.500 98 G HA2 0.561 4.521 3.960 0.001 0.000 0.299 98 G HA3 0.561 4.521 3.960 0.001 0.000 0.299 98 G C -1.297 173.451 174.900 -0.253 0.000 1.242 98 G CA 0.126 44.725 45.100 -0.836 0.000 0.859 98 G HN 1.473 nan 8.290 nan 0.000 0.481 99 V N -1.069 118.837 119.914 -0.013 0.000 2.823 99 V HA 0.945 5.066 4.120 0.001 0.000 0.312 99 V C -0.205 175.957 176.094 0.114 0.000 1.072 99 V CA -0.778 61.554 62.300 0.054 0.000 0.937 99 V CB 1.031 32.860 31.823 0.011 0.000 1.013 99 V HN 1.550 nan 8.190 nan 0.000 0.430 100 L N 1.286 122.542 121.223 0.055 0.000 2.671 100 L HA 0.917 5.258 4.340 0.001 0.000 0.259 100 L C -1.393 175.427 176.870 -0.083 0.000 1.021 100 L CA -1.018 53.820 54.840 -0.003 0.000 0.871 100 L CB 1.921 43.992 42.059 0.020 0.000 1.472 100 L HN 0.448 nan 8.230 nan 0.000 0.410 101 V N 1.924 121.775 119.914 -0.104 0.000 2.370 101 V HA 0.477 4.597 4.120 0.001 0.000 0.279 101 V C -0.354 175.601 176.094 -0.232 0.000 1.029 101 V CA -0.262 61.934 62.300 -0.173 0.000 0.870 101 V CB 1.177 32.941 31.823 -0.098 0.000 0.984 101 V HN 0.714 nan 8.190 nan 0.000 0.451 102 N N 3.232 121.630 118.700 -0.503 0.000 2.443 102 N HA 0.524 5.265 4.740 0.001 0.000 0.293 102 N C -0.477 174.843 175.510 -0.317 0.000 1.159 102 N CA -0.711 52.054 53.050 -0.475 0.000 0.904 102 N CB 1.879 39.869 38.487 -0.829 0.000 1.214 102 N HN 0.595 nan 8.380 nan 0.000 0.513 103 R N 1.242 121.685 120.500 -0.095 0.000 2.387 103 R HA 0.383 4.724 4.340 0.001 0.000 0.314 103 R C -0.321 176.051 176.300 0.119 0.000 0.958 103 R CA -0.526 55.587 56.100 0.021 0.000 0.846 103 R CB 1.008 31.327 30.300 0.032 0.000 1.147 103 R HN 0.559 nan 8.270 nan 0.000 0.447 104 R N 2.313 122.888 120.500 0.124 0.000 2.583 104 R HA 0.092 4.432 4.340 0.001 0.000 0.268 104 R C 1.064 177.357 176.300 -0.012 0.000 1.101 104 R CA -0.564 55.579 56.100 0.072 0.000 1.180 104 R CB 0.614 30.893 30.300 -0.035 0.000 1.128 104 R HN 0.578 nan 8.270 nan 0.000 0.568 105 K N 1.061 121.295 120.400 -0.277 0.000 2.103 105 K HA -0.191 4.129 4.320 0.001 0.000 0.207 105 K C 1.012 177.535 176.600 -0.129 0.000 1.048 105 K CA 2.181 58.246 56.287 -0.369 0.000 0.930 105 K CB -0.108 31.883 32.500 -0.849 0.000 0.716 105 K HN 0.643 nan 8.250 nan 0.000 0.444 106 D N -0.009 120.339 120.400 -0.087 0.000 2.363 106 D HA -0.098 4.543 4.640 0.001 0.000 0.226 106 D C -0.124 176.185 176.300 0.015 0.000 1.020 106 D CA 0.496 54.489 54.000 -0.012 0.000 0.892 106 D CB 0.028 40.851 40.800 0.039 0.000 0.900 106 D HN 0.293 nan 8.370 nan 0.000 0.531 107 K N -1.487 118.921 120.400 0.013 0.000 3.553 107 K HA -0.169 4.151 4.320 0.001 0.000 0.303 107 K C 0.267 176.881 176.600 0.024 0.000 1.327 107 K CA 1.192 57.495 56.287 0.026 0.000 0.983 107 K CB -2.633 29.884 32.500 0.027 0.000 1.275 107 K HN 0.542 nan 8.250 nan 0.000 0.453 108 T N -0.328 114.236 114.554 0.017 0.000 2.860 108 T HA 0.545 4.895 4.350 0.001 0.000 0.299 108 T C 0.439 175.142 174.700 0.006 0.000 1.045 108 T CA -0.693 61.408 62.100 0.002 0.000 1.071 108 T CB 1.123 69.969 68.868 -0.037 0.000 0.985 108 T HN 0.209 nan 8.240 nan 0.000 0.537 109 L N 2.013 123.247 121.223 0.017 0.000 2.342 109 L HA 0.695 5.036 4.340 0.001 0.000 0.271 109 L C -0.962 175.959 176.870 0.085 0.000 1.008 109 L CA -1.497 53.356 54.840 0.022 0.000 0.818 109 L CB 1.710 43.763 42.059 -0.011 0.000 1.296 109 L HN 0.923 nan 8.230 nan 0.000 0.427 110 Y N 0.653 120.917 120.300 -0.060 0.000 2.504 110 Y HA 0.613 5.164 4.550 0.001 0.000 0.344 110 Y C -1.196 174.697 175.900 -0.011 0.000 1.023 110 Y CA -1.585 56.487 58.100 -0.045 0.000 1.020 110 Y CB 1.220 39.640 38.460 -0.067 0.000 1.282 110 Y HN 0.364 nan 8.280 nan 0.000 0.454 111 L N 4.003 125.268 121.223 0.071 0.000 2.361 111 L HA 0.746 5.087 4.340 0.001 0.000 0.278 111 L C -0.201 176.731 176.870 0.103 0.000 1.113 111 L CA -0.047 54.804 54.840 0.018 0.000 0.849 111 L CB -0.114 41.968 42.059 0.038 0.000 1.155 111 L HN 0.899 nan 8.230 nan 0.000 0.452 112 A N 4.852 127.684 122.820 0.020 0.000 2.337 112 A HA 0.569 4.890 4.320 0.001 0.000 0.329 112 A C -0.524 177.124 177.584 0.107 0.000 1.146 112 A CA -0.647 51.478 52.037 0.147 0.000 0.800 112 A CB 0.722 19.734 19.000 0.020 0.000 1.220 112 A HN 0.732 nan 8.150 nan 0.000 0.472 113 E N 1.571 121.861 120.200 0.149 0.000 2.113 113 E HA 0.489 4.840 4.350 0.001 0.000 0.273 113 E C -1.759 174.927 176.600 0.143 0.000 0.924 113 E CA -0.515 55.940 56.400 0.091 0.000 0.764 113 E CB 0.999 30.735 29.700 0.061 0.000 1.104 113 E HN 0.543 nan 8.360 nan 0.000 0.406 114 L N 3.869 125.162 121.223 0.117 0.000 2.365 114 L HA 0.524 4.865 4.340 0.001 0.000 0.273 114 L C -1.115 175.830 176.870 0.124 0.000 1.000 114 L CA -0.139 54.815 54.840 0.190 0.000 0.819 114 L CB 2.283 44.482 42.059 0.234 0.000 1.284 114 L HN 0.420 nan 8.230 nan 0.000 0.418 115 T N 4.689 119.327 114.554 0.141 0.000 2.792 115 T HA 0.676 5.026 4.350 0.001 0.000 0.280 115 T C -0.752 174.044 174.700 0.161 0.000 0.990 115 T CA -0.393 61.772 62.100 0.109 0.000 0.960 115 T CB 1.378 70.278 68.868 0.053 0.000 0.939 115 T HN 0.597 nan 8.240 nan 0.000 0.439 116 V N 0.375 120.400 119.914 0.186 0.000 2.715 116 V HA 1.069 5.189 4.120 0.001 0.000 0.310 116 V C -0.439 175.709 176.094 0.089 0.000 1.054 116 V CA -1.172 61.188 62.300 0.101 0.000 0.928 116 V CB 1.343 33.152 31.823 -0.023 0.000 1.007 116 V HN 1.105 nan 8.190 nan 0.000 0.437 117 A N 4.000 126.875 122.820 0.092 0.000 2.572 117 A HA 0.976 5.296 4.320 0.001 0.000 0.295 117 A C -3.192 174.519 177.584 0.213 0.000 1.072 117 A CA -1.659 50.450 52.037 0.119 0.000 0.691 117 A CB 2.098 21.156 19.000 0.096 0.000 1.291 117 A HN 0.757 nan 8.150 nan 0.000 0.404 118 P HA 0.362 nan 4.420 nan 0.000 0.275 118 P C -0.632 176.743 177.300 0.125 0.000 1.227 118 P CA -0.036 63.218 63.100 0.256 0.000 0.781 118 P CB 1.158 32.983 31.700 0.209 0.000 0.906 119 V N 4.594 124.555 119.914 0.079 0.000 2.350 119 V HA 0.275 4.396 4.120 0.001 0.000 0.276 119 V C 0.568 176.673 176.094 0.017 0.000 1.028 119 V CA -0.443 61.900 62.300 0.071 0.000 0.860 119 V CB 0.661 32.575 31.823 0.152 0.000 0.990 119 V HN 0.374 nan 8.190 nan 0.000 0.453 120 L N 5.408 126.640 121.223 0.015 0.000 2.325 120 L HA 0.547 4.887 4.340 0.001 0.000 0.278 120 L C 0.772 177.634 176.870 -0.014 0.000 1.023 120 L CA -0.488 54.346 54.840 -0.010 0.000 0.811 120 L CB 1.580 43.641 42.059 0.003 0.000 1.249 120 L HN 0.810 nan 8.230 nan 0.000 0.431 121 N N 0.560 119.240 118.700 -0.033 0.000 2.328 121 N HA 0.067 4.808 4.740 0.001 0.000 0.277 121 N C 0.075 175.574 175.510 -0.019 0.000 1.286 121 N CA -0.689 52.344 53.050 -0.028 0.000 0.949 121 N CB 0.868 39.328 38.487 -0.045 0.000 1.136 121 N HN 0.516 nan 8.380 nan 0.000 0.550 122 E N -0.674 119.515 120.200 -0.018 0.000 2.347 122 E HA -0.042 4.309 4.350 0.001 0.000 0.196 122 E C 1.305 177.897 176.600 -0.013 0.000 1.008 122 E CA 0.959 57.351 56.400 -0.014 0.000 0.852 122 E CB -0.131 29.561 29.700 -0.013 0.000 0.783 122 E HN 0.639 nan 8.360 nan 0.000 0.505 123 A N 0.028 122.839 122.820 -0.015 0.000 2.251 123 A HA 0.404 4.725 4.320 0.001 0.000 0.209 123 A C 1.679 179.256 177.584 -0.011 0.000 1.187 123 A CA 0.586 52.615 52.037 -0.013 0.000 0.823 123 A CB -0.445 18.545 19.000 -0.016 0.000 0.846 123 A HN 0.272 nan 8.150 nan 0.000 0.486 124 G N -0.567 108.227 108.800 -0.011 0.000 2.136 124 G HA2 -0.217 3.744 3.960 0.001 0.000 0.242 124 G HA3 -0.217 3.744 3.960 0.001 0.000 0.242 124 G C -0.210 174.686 174.900 -0.007 0.000 0.989 124 G CA 0.317 45.415 45.100 -0.004 0.000 0.682 124 G HN 0.615 nan 8.290 nan 0.000 0.522 125 E N 0.586 120.773 120.200 -0.022 0.000 2.231 125 E HA 0.465 4.816 4.350 0.001 0.000 0.277 125 E C 0.016 176.580 176.600 -0.060 0.000 0.999 125 E CA -0.432 55.948 56.400 -0.034 0.000 0.827 125 E CB 0.969 30.643 29.700 -0.043 0.000 1.101 125 E HN 0.131 nan 8.360 nan 0.000 0.393 126 T N 2.898 117.411 114.554 -0.069 0.000 2.834 126 T HA 0.124 4.475 4.350 0.001 0.000 0.298 126 T C 1.266 175.830 174.700 -0.227 0.000 0.966 126 T CA 0.004 62.022 62.100 -0.136 0.000 1.141 126 T CB 0.104 68.884 68.868 -0.146 0.000 0.905 126 T HN 0.455 nan 8.240 nan 0.000 0.535 127 I N -0.948 119.447 120.570 -0.291 0.000 4.032 127 I HA 0.418 4.589 4.170 0.001 0.000 0.313 127 I C -0.487 175.142 176.117 -0.813 0.000 1.272 127 I CA -0.171 60.822 61.300 -0.511 0.000 1.307 127 I CB 0.393 38.095 38.000 -0.497 0.000 1.155 127 I HN 0.410 nan 8.210 nan 0.000 0.431 128 Y N -0.575 119.582 120.300 -0.238 0.000 2.705 128 Y HA 0.575 5.125 4.550 0.001 0.000 0.332 128 Y C -1.196 174.475 175.900 -0.380 0.000 1.221 128 Y CA -1.301 56.654 58.100 -0.242 0.000 1.059 128 Y CB 1.134 39.535 38.460 -0.099 0.000 1.298 128 Y HN -0.200 nan 8.280 nan 0.000 0.459 129 Y N 1.002 121.412 120.300 0.183 0.000 2.468 129 Y HA 0.650 5.200 4.550 0.001 0.000 0.342 129 Y C -0.852 175.082 175.900 0.057 0.000 1.021 129 Y CA -1.204 56.938 58.100 0.069 0.000 1.079 129 Y CB 2.015 40.457 38.460 -0.030 0.000 1.226 129 Y HN 0.391 nan 8.280 nan 0.000 0.460 130 L N 1.939 123.290 121.223 0.214 0.000 2.341 130 L HA 0.855 5.196 4.340 0.001 0.000 0.278 130 L C -0.342 176.598 176.870 0.118 0.000 1.005 130 L CA -0.154 54.762 54.840 0.126 0.000 0.818 130 L CB 1.457 43.574 42.059 0.098 0.000 1.259 130 L HN 0.678 nan 8.230 nan 0.000 0.418 131 G N 5.333 114.206 108.800 0.122 0.000 2.461 131 G HA2 0.654 4.615 3.960 0.001 0.000 0.323 131 G HA3 0.654 4.615 3.960 0.001 0.000 0.323 131 G C -1.173 173.857 174.900 0.217 0.000 1.229 131 G CA -0.622 44.578 45.100 0.165 0.000 0.941 131 G HN 0.550 nan 8.290 nan 0.000 0.477 132 M N 3.713 123.451 119.600 0.229 0.000 2.204 132 M HA 0.379 4.860 4.480 0.001 0.000 0.293 132 M C -0.927 175.546 176.300 0.288 0.000 0.994 132 M CA -0.837 54.594 55.300 0.217 0.000 0.925 132 M CB 2.481 35.163 32.600 0.137 0.000 1.577 132 M HN 0.866 nan 8.290 nan 0.000 0.439 133 H N 1.806 120.974 119.070 0.164 0.000 3.016 133 H HA 0.708 5.265 4.556 0.001 0.000 0.362 133 H C -1.844 173.560 175.328 0.127 0.000 1.233 133 H CA -1.198 54.938 56.048 0.147 0.000 1.124 133 H CB 1.594 31.464 29.762 0.181 0.000 1.850 133 H HN 0.830 nan 8.280 nan 0.000 0.549 134 R N 1.129 121.753 120.500 0.207 0.000 2.711 134 R HA 0.356 4.696 4.340 0.001 0.000 0.284 134 R C -1.274 175.168 176.300 0.236 0.000 0.968 134 R CA -0.835 55.330 56.100 0.107 0.000 0.924 134 R CB 1.644 31.989 30.300 0.074 0.000 1.162 134 R HN 0.481 nan 8.270 nan 0.000 0.465 135 D N 1.981 122.446 120.400 0.109 0.000 2.313 135 D HA 0.038 4.678 4.640 0.001 0.000 0.239 135 D C 0.644 177.003 176.300 0.100 0.000 1.142 135 D CA -0.400 53.676 54.000 0.125 0.000 0.847 135 D CB 1.771 42.442 40.800 -0.215 0.000 1.082 135 D HN 0.698 nan 8.370 nan 0.000 0.480 136 T N 0.101 114.750 114.554 0.157 0.000 3.129 136 T HA 0.060 4.410 4.350 0.001 0.000 0.251 136 T C 0.931 175.677 174.700 0.077 0.000 1.117 136 T CA -0.113 62.044 62.100 0.095 0.000 1.034 136 T CB -0.344 68.579 68.868 0.091 0.000 0.968 136 T HN 0.292 nan 8.240 nan 0.000 0.526 137 S N 0.864 116.614 115.700 0.083 0.000 2.584 137 S HA 0.256 4.727 4.470 0.001 0.000 0.270 137 S C 0.497 175.124 174.600 0.045 0.000 1.346 137 S CA -0.647 57.593 58.200 0.067 0.000 1.018 137 S CB 1.056 64.296 63.200 0.067 0.000 0.899 137 S HN 0.521 nan 8.310 nan 0.000 0.542 138 E N 0.371 120.600 120.200 0.048 0.000 2.571 138 E HA 0.228 4.579 4.350 0.001 0.000 0.222 138 E C 0.395 177.022 176.600 0.044 0.000 0.904 138 E CA 0.058 56.480 56.400 0.037 0.000 1.157 138 E CB 0.216 29.933 29.700 0.027 0.000 1.158 138 E HN 0.593 nan 8.360 nan 0.000 0.540 139 L N 0.853 122.114 121.223 0.063 0.000 2.818 139 L HA 0.297 4.638 4.340 0.001 0.000 0.243 139 L C 0.424 177.354 176.870 0.099 0.000 1.185 139 L CA -0.107 54.769 54.840 0.060 0.000 0.988 139 L CB -0.081 42.010 42.059 0.054 0.000 1.292 139 L HN 0.105 nan 8.230 nan 0.000 0.519 140 H N 0.000 119.061 119.070 -0.014 0.000 2.539 140 H HA 0.000 4.557 4.556 0.001 0.000 0.296 140 H CA 0.000 56.034 56.048 -0.024 0.000 1.023 140 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 140 H HN 0.000 nan 8.280 nan 0.000 0.496