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 1py2_1_D DATA FIRST_RESID 6 DATA SEQUENCE STKKTQLQLE HLLLDLQMIL NGINNYKNPK LTRMLTFKFY MPKKATELKH DATA SEQUENCE LQcLEEELKP LEEVLNLAQX XXXXXRPRDL ISNINVIVLE LKGXETTFMc DATA SEQUENCE EYADETATIV EFLNRWITFC QSIISTL 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.597 174.600 -0.004 0.000 1.055 6 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 6 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 7 T N 1.800 116.350 114.554 -0.006 0.000 2.951 7 T HA 0.032 4.382 4.350 0.000 0.000 0.268 7 T C 1.649 176.344 174.700 -0.007 0.000 1.073 7 T CA 1.280 63.374 62.100 -0.008 0.000 1.134 7 T CB -0.127 68.735 68.868 -0.011 0.000 0.884 7 T HN 0.048 nan 8.240 nan 0.000 0.479 8 K N 1.735 122.131 120.400 -0.006 0.000 2.103 8 K HA 0.113 4.433 4.320 0.000 0.000 0.204 8 K C 2.210 178.809 176.600 -0.002 0.000 1.052 8 K CA 1.151 57.434 56.287 -0.006 0.000 0.945 8 K CB -0.246 32.251 32.500 -0.006 0.000 0.722 8 K HN 0.199 nan 8.250 nan 0.000 0.443 9 K N -0.420 119.980 120.400 0.000 0.000 2.097 9 K HA -0.077 4.243 4.320 0.000 0.000 0.205 9 K C 1.618 178.225 176.600 0.010 0.000 1.050 9 K CA 1.657 57.947 56.287 0.005 0.000 0.938 9 K CB 0.006 32.509 32.500 0.006 0.000 0.718 9 K HN 0.163 nan 8.250 nan 0.000 0.442 10 T N 1.009 115.566 114.554 0.006 0.000 2.746 10 T HA -0.194 4.156 4.350 0.000 0.000 0.267 10 T C 1.802 176.507 174.700 0.008 0.000 1.039 10 T CA 1.347 63.452 62.100 0.007 0.000 1.142 10 T CB -0.137 68.731 68.868 -0.001 0.000 0.866 10 T HN 0.388 nan 8.240 nan 0.000 0.444 11 Q N 0.545 120.346 119.800 0.001 0.000 2.084 11 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 11 Q C 2.230 178.236 176.000 0.011 0.000 0.978 11 Q CA 1.243 57.045 55.803 -0.001 0.000 0.844 11 Q CB -0.293 28.441 28.738 -0.007 0.000 0.898 11 Q HN 0.491 nan 8.270 nan 0.000 0.426 12 L N 0.118 121.349 121.223 0.013 0.000 2.156 12 L HA -0.161 4.180 4.340 0.000 0.000 0.208 12 L C 2.542 179.446 176.870 0.057 0.000 1.095 12 L CA 0.960 55.812 54.840 0.019 0.000 0.770 12 L CB -0.217 41.843 42.059 0.003 0.000 0.914 12 L HN 0.306 nan 8.230 nan 0.000 0.439 13 Q N -0.156 119.680 119.800 0.059 0.000 2.049 13 Q HA -0.148 4.192 4.340 0.000 0.000 0.198 13 Q C 2.346 178.396 176.000 0.083 0.000 0.971 13 Q CA 1.310 57.163 55.803 0.083 0.000 0.833 13 Q CB -0.011 28.760 28.738 0.054 0.000 0.896 13 Q HN 0.419 nan 8.270 nan 0.000 0.434 14 L N 0.326 121.583 121.223 0.057 0.000 2.093 14 L HA -0.173 4.167 4.340 0.000 0.000 0.208 14 L C 2.036 178.941 176.870 0.059 0.000 1.085 14 L CA 1.174 56.045 54.840 0.052 0.000 0.755 14 L CB -0.083 41.987 42.059 0.019 0.000 0.904 14 L HN 0.216 nan 8.230 nan 0.000 0.435 15 E N -1.363 118.873 120.200 0.059 0.000 2.150 15 E HA -0.244 4.106 4.350 0.000 0.000 0.193 15 E C 1.941 178.612 176.600 0.118 0.000 0.985 15 E CA 0.875 57.312 56.400 0.062 0.000 0.814 15 E CB -0.045 29.678 29.700 0.037 0.000 0.752 15 E HN 0.569 nan 8.360 nan 0.000 0.466 16 H N -0.144 118.930 119.070 0.007 0.000 2.403 16 H HA -0.065 4.491 4.556 0.000 0.000 0.298 16 H C 2.279 177.613 175.328 0.010 0.000 1.059 16 H CA 0.577 56.629 56.048 0.007 0.000 1.363 16 H CB 0.301 30.066 29.762 0.005 0.000 1.410 16 H HN 0.100 nan 8.280 nan 0.000 0.528 17 L N 0.873 122.112 121.223 0.027 0.000 2.056 17 L HA -0.121 4.219 4.340 0.000 0.000 0.207 17 L C 2.297 179.172 176.870 0.007 0.000 1.078 17 L CA 1.154 55.971 54.840 -0.038 0.000 0.749 17 L CB -0.663 41.396 42.059 -0.000 0.000 0.901 17 L HN 0.305 nan 8.230 nan 0.000 0.433 18 L N -1.028 120.224 121.223 0.049 0.000 2.046 18 L HA -0.166 4.174 4.340 0.000 0.000 0.208 18 L C 2.270 179.166 176.870 0.043 0.000 1.077 18 L CA 1.764 56.636 54.840 0.054 0.000 0.747 18 L CB -0.600 41.491 42.059 0.052 0.000 0.896 18 L HN 0.311 nan 8.230 nan 0.000 0.432 19 L N -0.599 120.659 121.223 0.058 0.000 2.093 19 L HA -0.183 4.157 4.340 0.000 0.000 0.208 19 L C 1.997 178.891 176.870 0.039 0.000 1.085 19 L CA 1.595 56.473 54.840 0.063 0.000 0.755 19 L CB -0.506 41.622 42.059 0.115 0.000 0.904 19 L HN 0.287 nan 8.230 nan 0.000 0.435 20 D N -0.766 119.637 120.400 0.005 0.000 2.097 20 D HA -0.180 4.460 4.640 0.000 0.000 0.195 20 D C 2.231 178.518 176.300 -0.022 0.000 0.989 20 D CA 1.348 55.324 54.000 -0.039 0.000 0.827 20 D CB -0.103 40.619 40.800 -0.130 0.000 0.966 20 D HN 0.239 nan 8.370 nan 0.000 0.456 21 L N 0.033 121.247 121.223 -0.015 0.000 2.156 21 L HA -0.102 4.238 4.340 0.000 0.000 0.208 21 L C 2.330 179.201 176.870 0.003 0.000 1.095 21 L CA 0.890 55.727 54.840 -0.004 0.000 0.770 21 L CB -0.316 41.746 42.059 0.005 0.000 0.914 21 L HN 0.006 nan 8.230 nan 0.000 0.439 22 Q N -0.685 119.120 119.800 0.008 0.000 2.224 22 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 22 Q C 2.274 178.271 176.000 -0.005 0.000 0.970 22 Q CA 1.247 57.052 55.803 0.005 0.000 0.865 22 Q CB -0.026 28.719 28.738 0.012 0.000 0.922 22 Q HN 0.464 nan 8.270 nan 0.000 0.445 23 M N -0.369 119.229 119.600 -0.002 0.000 2.200 23 M HA -0.119 4.361 4.480 0.000 0.000 0.265 23 M C 1.655 177.941 176.300 -0.023 0.000 1.066 23 M CA 1.293 56.588 55.300 -0.008 0.000 1.127 23 M CB 0.185 32.788 32.600 0.004 0.000 1.379 23 M HN 0.178 nan 8.290 nan 0.000 0.420 24 I N -0.882 119.677 120.570 -0.019 0.000 2.286 24 I HA -0.248 3.923 4.170 0.000 0.000 0.245 24 I C 2.148 178.235 176.117 -0.050 0.000 1.104 24 I CA 0.705 61.991 61.300 -0.025 0.000 1.397 24 I CB -0.369 37.628 38.000 -0.004 0.000 1.072 24 I HN 0.226 nan 8.210 nan 0.000 0.417 25 L N 1.075 122.277 121.223 -0.036 0.000 2.083 25 L HA -0.200 4.140 4.340 0.000 0.000 0.209 25 L C 2.084 178.907 176.870 -0.079 0.000 1.083 25 L CA 1.865 56.679 54.840 -0.043 0.000 0.752 25 L CB -0.673 41.376 42.059 -0.017 0.000 0.899 25 L HN 0.219 nan 8.230 nan 0.000 0.433 26 N N -0.816 117.840 118.700 -0.073 0.000 2.188 26 N HA -0.104 4.636 4.740 0.000 0.000 0.184 26 N C 1.822 177.243 175.510 -0.148 0.000 1.018 26 N CA 1.238 54.237 53.050 -0.085 0.000 0.858 26 N CB -0.295 38.161 38.487 -0.052 0.000 0.989 26 N HN 0.397 nan 8.380 nan 0.000 0.426 27 G N -0.006 108.686 108.800 -0.180 0.000 2.421 27 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 27 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 27 G C 1.501 175.965 174.900 -0.726 0.000 1.143 27 G CA 0.441 45.363 45.100 -0.296 0.000 0.784 27 G HN 0.313 nan 8.290 nan 0.000 0.541 28 I N 0.578 120.798 120.570 -0.583 0.000 2.353 28 I HA -0.101 4.069 4.170 0.000 0.000 0.248 28 I C 2.431 178.266 176.117 -0.469 0.000 1.119 28 I CA 0.842 61.729 61.300 -0.688 0.000 1.417 28 I CB -0.081 37.809 38.000 -0.184 0.000 1.078 28 I HN 0.103 nan 8.210 nan 0.000 0.421 29 N N 0.761 119.303 118.700 -0.262 0.000 2.453 29 N HA -0.163 4.577 4.740 0.000 0.000 0.183 29 N C 1.473 176.910 175.510 -0.120 0.000 1.041 29 N CA 0.874 53.845 53.050 -0.131 0.000 0.900 29 N CB -0.149 38.290 38.487 -0.079 0.000 0.961 29 N HN 0.196 nan 8.380 nan 0.000 0.443 30 N N -0.671 117.900 118.700 -0.215 0.000 2.467 30 N HA -0.073 4.668 4.740 0.000 0.000 0.184 30 N C -0.656 174.874 175.510 0.034 0.000 1.106 30 N CA 0.152 53.141 53.050 -0.102 0.000 0.892 30 N CB 0.132 38.557 38.487 -0.104 0.000 0.969 30 N HN 0.167 nan 8.380 nan 0.000 0.454 31 Y N 1.607 121.915 120.300 0.013 0.000 2.326 31 Y HA 0.182 4.732 4.550 0.000 0.000 0.333 31 Y C 0.972 176.880 175.900 0.013 0.000 1.240 31 Y CA -0.600 57.507 58.100 0.012 0.000 1.365 31 Y CB 0.280 38.749 38.460 0.014 0.000 1.289 31 Y HN -0.257 nan 8.280 nan 0.000 0.548 32 K N 1.254 121.764 120.400 0.183 0.000 2.180 32 K HA 0.002 4.323 4.320 0.000 0.000 0.251 32 K C 1.508 178.161 176.600 0.088 0.000 1.014 32 K CA -0.145 56.200 56.287 0.098 0.000 0.913 32 K CB 0.321 32.855 32.500 0.057 0.000 1.008 32 K HN 0.629 nan 8.250 nan 0.000 0.490 33 N N 1.257 119.993 118.700 0.060 0.000 2.061 33 N HA -0.123 4.617 4.740 0.000 0.000 0.193 33 N C -1.184 174.354 175.510 0.045 0.000 1.030 33 N CA 1.742 54.823 53.050 0.052 0.000 0.856 33 N CB -0.576 37.933 38.487 0.038 0.000 1.023 33 N HN 0.346 nan 8.380 nan 0.000 0.424 34 P HA -0.099 nan 4.420 nan 0.000 0.217 34 P C 1.321 178.629 177.300 0.014 0.000 1.150 34 P CA 1.211 64.323 63.100 0.019 0.000 0.832 34 P CB -0.059 31.645 31.700 0.008 0.000 0.787 35 K N -0.561 119.843 120.400 0.007 0.000 2.097 35 K HA -0.111 4.209 4.320 0.000 0.000 0.205 35 K C 1.907 178.523 176.600 0.027 0.000 1.050 35 K CA 0.871 57.139 56.287 -0.032 0.000 0.938 35 K CB -0.569 31.861 32.500 -0.116 0.000 0.718 35 K HN 0.003 nan 8.250 nan 0.000 0.442 36 L N 1.076 122.358 121.223 0.098 0.000 2.056 36 L HA -0.110 4.230 4.340 0.000 0.000 0.207 36 L C 1.965 178.895 176.870 0.099 0.000 1.078 36 L CA 1.914 56.840 54.840 0.143 0.000 0.749 36 L CB -0.789 41.354 42.059 0.141 0.000 0.901 36 L HN 0.089 nan 8.230 nan 0.000 0.433 37 T N -0.774 113.822 114.554 0.069 0.000 2.720 37 T HA -0.233 4.117 4.350 0.000 0.000 0.268 37 T C 2.055 176.787 174.700 0.054 0.000 1.037 37 T CA 1.732 63.865 62.100 0.056 0.000 1.144 37 T CB -0.255 68.637 68.868 0.039 0.000 0.864 37 T HN 0.188 nan 8.240 nan 0.000 0.444 38 R N 0.222 120.748 120.500 0.044 0.000 2.148 38 R HA 0.211 4.551 4.340 0.000 0.000 0.223 38 R C 2.248 178.588 176.300 0.067 0.000 1.088 38 R CA 0.799 56.923 56.100 0.040 0.000 0.985 38 R CB -0.325 29.985 30.300 0.016 0.000 0.880 38 R HN 0.340 nan 8.270 nan 0.000 0.451 39 M N -0.502 119.148 119.600 0.082 0.000 2.254 39 M HA -0.008 4.472 4.480 0.000 0.000 0.265 39 M C 1.187 177.586 176.300 0.165 0.000 1.066 39 M CA 1.403 56.775 55.300 0.120 0.000 1.123 39 M CB 0.195 32.882 32.600 0.145 0.000 1.388 39 M HN 0.125 nan 8.290 nan 0.000 0.425 40 L N -0.657 120.648 121.223 0.136 0.000 2.376 40 L HA -0.088 4.252 4.340 0.000 0.000 0.219 40 L C 2.147 179.086 176.870 0.115 0.000 1.133 40 L CA 1.273 56.194 54.840 0.136 0.000 0.816 40 L CB -1.196 40.924 42.059 0.101 0.000 0.933 40 L HN 0.452 nan 8.230 nan 0.000 0.449 41 T N -3.177 111.434 114.554 0.096 0.000 3.035 41 T HA -0.125 4.225 4.350 0.000 0.000 0.268 41 T C 0.551 175.262 174.700 0.018 0.000 1.109 41 T CA 0.069 62.195 62.100 0.043 0.000 1.119 41 T CB -0.417 68.466 68.868 0.024 0.000 0.900 41 T HN 0.025 nan 8.240 nan 0.000 0.503 42 F N 3.212 123.127 119.950 -0.058 0.000 2.444 42 F HA 0.369 4.896 4.527 0.000 0.000 0.360 42 F C 0.357 176.035 175.800 -0.203 0.000 1.106 42 F CA -0.957 56.950 58.000 -0.155 0.000 1.170 42 F CB 0.464 39.384 39.000 -0.133 0.000 1.113 42 F HN -0.191 nan 8.300 nan 0.000 0.521 43 K N 6.621 126.784 120.400 -0.395 0.000 2.156 43 K HA 0.350 4.670 4.320 0.000 0.000 0.271 43 K C -1.182 175.113 176.600 -0.508 0.000 0.995 43 K CA -0.451 55.656 56.287 -0.300 0.000 0.890 43 K CB 1.595 33.907 32.500 -0.314 0.000 1.073 43 K HN 0.416 nan 8.250 nan 0.000 0.454 44 F N 1.116 120.960 119.950 -0.177 0.000 2.522 44 F HA 0.296 4.823 4.527 0.000 0.000 0.324 44 F C 0.149 175.859 175.800 -0.149 0.000 1.077 44 F CA -0.885 56.979 58.000 -0.226 0.000 0.944 44 F CB 0.978 39.789 39.000 -0.315 0.000 1.175 44 F HN 0.337 nan 8.300 nan 0.000 0.468 45 Y N 3.174 123.571 120.300 0.162 0.000 2.346 45 Y HA 0.342 4.892 4.550 0.000 0.000 0.330 45 Y C 0.253 176.409 175.900 0.427 0.000 1.178 45 Y CA -0.402 57.770 58.100 0.119 0.000 1.331 45 Y CB 0.569 38.846 38.460 -0.305 0.000 1.253 45 Y HN 0.216 nan 8.280 nan 0.000 0.529 46 M N 5.444 125.385 119.600 0.568 0.000 2.508 46 M HA 0.382 4.862 4.480 0.000 0.000 0.327 46 M C -2.675 173.880 176.300 0.425 0.000 1.160 46 M CA -2.703 52.867 55.300 0.450 0.000 0.980 46 M CB 1.564 34.313 32.600 0.249 0.000 1.693 46 M HN 0.323 nan 8.290 nan 0.000 0.452 47 P HA 0.234 nan 4.420 nan 0.000 0.278 47 P C 0.022 177.316 177.300 -0.010 0.000 1.238 47 P CA -0.239 62.909 63.100 0.080 0.000 0.794 47 P CB 1.406 33.067 31.700 -0.065 0.000 0.955 48 K N 0.984 121.368 120.400 -0.028 0.000 2.116 48 K HA 0.022 4.342 4.320 0.000 0.000 0.203 48 K C 0.737 177.278 176.600 -0.098 0.000 1.052 48 K CA 1.160 57.424 56.287 -0.038 0.000 0.952 48 K CB 0.214 32.700 32.500 -0.023 0.000 0.729 48 K HN 0.421 nan 8.250 nan 0.000 0.446 49 K N -0.292 119.999 120.400 -0.181 0.000 2.482 49 K HA 0.377 4.697 4.320 0.000 0.000 0.251 49 K C -1.892 174.420 176.600 -0.480 0.000 0.936 49 K CA -0.318 55.791 56.287 -0.297 0.000 0.791 49 K CB 2.203 34.511 32.500 -0.319 0.000 1.213 49 K HN -0.056 nan 8.250 nan 0.000 0.428 50 A N 2.542 125.198 122.820 -0.272 0.000 2.815 50 A HA 0.352 4.672 4.320 0.000 0.000 0.318 50 A C 0.095 177.834 177.584 0.259 0.000 1.186 50 A CA -0.437 51.567 52.037 -0.056 0.000 0.754 50 A CB 0.235 19.110 19.000 -0.210 0.000 1.151 50 A HN 0.803 nan 8.150 nan 0.000 0.452 51 T N -2.424 112.382 114.554 0.419 0.000 3.098 51 T HA 0.257 4.607 4.350 0.000 0.000 0.256 51 T C 0.394 175.263 174.700 0.282 0.000 0.921 51 T CA 0.044 62.317 62.100 0.288 0.000 0.916 51 T CB 0.235 69.200 68.868 0.162 0.000 1.246 51 T HN 0.365 nan 8.240 nan 0.000 0.511 52 E N 0.698 121.135 120.200 0.395 0.000 2.259 52 E HA 0.587 4.937 4.350 0.000 0.000 0.257 52 E C 0.793 177.469 176.600 0.126 0.000 0.998 52 E CA -0.783 55.650 56.400 0.055 0.000 0.866 52 E CB 1.670 31.232 29.700 -0.229 0.000 1.220 52 E HN 0.077 nan 8.360 nan 0.000 0.415 53 L N 0.995 122.231 121.223 0.023 0.000 2.291 53 L HA -0.110 4.230 4.340 0.000 0.000 0.214 53 L C 2.196 179.050 176.870 -0.027 0.000 1.120 53 L CA 1.025 55.930 54.840 0.109 0.000 0.799 53 L CB -0.213 41.867 42.059 0.035 0.000 0.925 53 L HN 0.435 nan 8.230 nan 0.000 0.446 54 K N -0.653 119.579 120.400 -0.279 0.000 2.365 54 K HA -0.161 4.159 4.320 0.000 0.000 0.199 54 K C 1.128 177.431 176.600 -0.495 0.000 1.045 54 K CA 1.313 57.348 56.287 -0.420 0.000 0.962 54 K CB -0.489 31.653 32.500 -0.596 0.000 0.759 54 K HN 0.441 nan 8.250 nan 0.000 0.469 55 H N 0.543 119.459 119.070 -0.257 0.000 2.556 55 H HA 0.137 4.693 4.556 0.000 0.000 0.268 55 H C 1.379 176.693 175.328 -0.023 0.000 0.996 55 H CA -0.099 55.852 56.048 -0.162 0.000 1.157 55 H CB 0.034 29.748 29.762 -0.080 0.000 1.355 55 H HN 0.043 nan 8.280 nan 0.000 0.597 56 L N 0.468 121.696 121.223 0.008 0.000 2.622 56 L HA -0.112 4.228 4.340 0.000 0.000 0.233 56 L C 2.253 179.075 176.870 -0.080 0.000 1.156 56 L CA 0.437 55.212 54.840 -0.109 0.000 0.866 56 L CB 0.076 42.098 42.059 -0.062 0.000 0.980 56 L HN 0.274 nan 8.230 nan 0.000 0.448 57 Q N -0.863 118.971 119.800 0.057 0.000 2.167 57 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 57 Q C 2.291 178.365 176.000 0.123 0.000 0.970 57 Q CA 1.672 57.539 55.803 0.107 0.000 0.855 57 Q CB -0.149 28.727 28.738 0.229 0.000 0.911 57 Q HN 0.545 nan 8.270 nan 0.000 0.438 58 c N -0.570 118.142 118.600 0.187 0.000 2.435 58 c HA -0.014 4.556 4.570 0.000 0.000 0.279 58 c C 2.358 176.621 174.090 0.288 0.000 1.321 58 c CA 0.278 56.800 56.329 0.321 0.000 1.752 58 c CB -1.023 41.767 42.510 0.467 0.000 1.959 58 c HN 0.558 nan 8.230 nan 0.000 0.500 59 L N 1.687 122.764 121.223 -0.243 0.000 2.095 59 L HA -0.022 4.318 4.340 0.000 0.000 0.204 59 L C 2.544 179.298 176.870 -0.194 0.000 1.080 59 L CA 2.151 56.608 54.840 -0.638 0.000 0.759 59 L CB -0.892 40.213 42.059 -1.590 0.000 0.914 59 L HN 0.421 nan 8.230 nan 0.000 0.439 60 E N -0.352 119.772 120.200 -0.127 0.000 2.077 60 E HA -0.280 4.070 4.350 0.000 0.000 0.193 60 E C 2.007 178.639 176.600 0.055 0.000 0.989 60 E CA 1.768 58.149 56.400 -0.032 0.000 0.800 60 E CB -0.221 29.468 29.700 -0.018 0.000 0.746 60 E HN 0.610 nan 8.360 nan 0.000 0.452 61 E N -0.390 119.882 120.200 0.120 0.000 2.208 61 E HA -0.111 4.239 4.350 0.000 0.000 0.193 61 E C 1.289 178.008 176.600 0.198 0.000 0.988 61 E CA 0.715 57.217 56.400 0.170 0.000 0.828 61 E CB 0.215 30.065 29.700 0.251 0.000 0.763 61 E HN 0.218 nan 8.360 nan 0.000 0.478 62 E N -0.034 120.317 120.200 0.253 0.000 2.463 62 E HA 0.036 4.386 4.350 0.000 0.000 0.193 62 E C 1.442 178.176 176.600 0.225 0.000 1.041 62 E CA -0.015 56.558 56.400 0.288 0.000 0.879 62 E CB 0.407 30.389 29.700 0.469 0.000 0.997 62 E HN 0.322 nan 8.360 nan 0.000 0.478 63 L N 0.319 121.631 121.223 0.149 0.000 2.313 63 L HA -0.076 4.265 4.340 0.000 0.000 0.214 63 L C 2.250 179.176 176.870 0.093 0.000 1.119 63 L CA 0.709 55.611 54.840 0.103 0.000 0.809 63 L CB 0.070 42.154 42.059 0.041 0.000 0.933 63 L HN -0.050 nan 8.230 nan 0.000 0.449 64 K N 0.210 120.666 120.400 0.093 0.000 2.001 64 K HA -0.094 4.226 4.320 0.000 0.000 0.208 64 K C -0.311 176.342 176.600 0.088 0.000 1.048 64 K CA 1.191 57.523 56.287 0.075 0.000 0.932 64 K CB -1.429 31.110 32.500 0.064 0.000 0.715 64 K HN 0.252 nan 8.250 nan 0.000 0.437 65 P HA -0.135 nan 4.420 nan 0.000 0.218 65 P C 1.487 178.869 177.300 0.137 0.000 1.148 65 P CA 0.766 63.947 63.100 0.135 0.000 0.822 65 P CB 0.049 31.778 31.700 0.048 0.000 0.784 66 L N 0.069 121.460 121.223 0.281 0.000 2.093 66 L HA -0.125 4.215 4.340 0.000 0.000 0.208 66 L C 2.254 179.157 176.870 0.054 0.000 1.085 66 L CA 1.885 56.865 54.840 0.233 0.000 0.755 66 L CB -1.014 41.126 42.059 0.136 0.000 0.904 66 L HN -0.069 nan 8.230 nan 0.000 0.435 67 E N -0.751 119.471 120.200 0.036 0.000 2.150 67 E HA -0.251 4.099 4.350 0.000 0.000 0.193 67 E C 2.009 178.585 176.600 -0.040 0.000 0.985 67 E CA 1.048 57.449 56.400 0.001 0.000 0.814 67 E CB 0.064 29.773 29.700 0.015 0.000 0.752 67 E HN 0.617 nan 8.360 nan 0.000 0.466 68 E N -0.135 120.034 120.200 -0.052 0.000 2.051 68 E HA -0.160 4.190 4.350 0.000 0.000 0.192 68 E C 2.094 178.543 176.600 -0.252 0.000 0.991 68 E CA 1.078 57.433 56.400 -0.075 0.000 0.799 68 E CB 0.112 29.849 29.700 0.061 0.000 0.748 68 E HN 0.121 nan 8.360 nan 0.000 0.449 69 V N 0.616 120.180 119.914 -0.582 0.000 2.453 69 V HA -0.158 3.962 4.120 0.000 0.000 0.247 69 V C 2.047 177.969 176.094 -0.287 0.000 1.048 69 V CA 1.221 63.061 62.300 -0.767 0.000 1.049 69 V CB -0.119 30.939 31.823 -1.277 0.000 0.672 69 V HN 0.271 nan 8.190 nan 0.000 0.457 70 L N 0.150 121.279 121.223 -0.156 0.000 2.201 70 L HA -0.119 4.221 4.340 0.000 0.000 0.212 70 L C 2.197 179.042 176.870 -0.042 0.000 1.105 70 L CA 1.837 56.648 54.840 -0.048 0.000 0.775 70 L CB -0.547 41.507 42.059 -0.008 0.000 0.913 70 L HN 0.399 nan 8.230 nan 0.000 0.440 71 N N -0.506 118.158 118.700 -0.060 0.000 2.331 71 N HA -0.085 4.655 4.740 0.000 0.000 0.180 71 N C 1.782 177.265 175.510 -0.046 0.000 1.019 71 N CA 0.716 53.742 53.050 -0.040 0.000 0.881 71 N CB 0.060 38.529 38.487 -0.031 0.000 0.972 71 N HN 0.207 nan 8.380 nan 0.000 0.435 72 L N -0.389 120.792 121.223 -0.070 0.000 2.179 72 L HA 0.057 4.397 4.340 0.000 0.000 0.208 72 L C 2.268 179.094 176.870 -0.074 0.000 1.096 72 L CA 0.653 55.457 54.840 -0.061 0.000 0.779 72 L CB -0.352 41.672 42.059 -0.058 0.000 0.922 72 L HN 0.160 nan 8.230 nan 0.000 0.443 73 A N -0.067 122.701 122.820 -0.086 0.000 2.015 73 A HA -0.137 4.183 4.320 0.000 0.000 0.219 73 A C 1.501 179.013 177.584 -0.120 0.000 1.163 73 A CA 0.640 52.602 52.037 -0.125 0.000 0.646 73 A CB -0.477 18.486 19.000 -0.060 0.000 0.806 73 A HN 0.549 nan 8.150 nan 0.000 0.448 82 P HA -0.078 nan 4.420 nan 0.000 0.219 82 P C 1.273 178.576 177.300 0.005 0.000 1.150 82 P CA 0.626 63.732 63.100 0.009 0.000 0.814 82 P CB 0.285 31.988 31.700 0.006 0.000 0.787 83 R N 0.239 120.742 120.500 0.005 0.000 2.081 83 R HA -0.121 4.220 4.340 0.000 0.000 0.235 83 R C 1.421 177.723 176.300 0.004 0.000 1.131 83 R CA 1.683 57.785 56.100 0.004 0.000 0.960 83 R CB -0.541 29.762 30.300 0.005 0.000 0.856 83 R HN 0.239 nan 8.270 nan 0.000 0.436 84 D N 0.088 120.491 120.400 0.005 0.000 2.249 84 D HA -0.108 4.532 4.640 0.000 0.000 0.205 84 D C 1.861 178.161 176.300 0.000 0.000 0.962 84 D CA 0.438 54.440 54.000 0.005 0.000 0.860 84 D CB 0.145 40.950 40.800 0.009 0.000 0.955 84 D HN 0.147 nan 8.370 nan 0.000 0.505 85 L N 1.017 122.239 121.223 -0.001 0.000 2.109 85 L HA -0.098 4.242 4.340 0.000 0.000 0.207 85 L C 2.079 178.935 176.870 -0.024 0.000 1.086 85 L CA 0.803 55.636 54.840 -0.011 0.000 0.760 85 L CB -0.033 42.023 42.059 -0.005 0.000 0.910 85 L HN -0.097 nan 8.230 nan 0.000 0.437 86 I N -1.274 119.288 120.570 -0.013 0.000 2.315 86 I HA -0.207 3.963 4.170 0.000 0.000 0.248 86 I C 2.676 178.782 176.117 -0.018 0.000 1.117 86 I CA 1.331 62.624 61.300 -0.013 0.000 1.404 86 I CB -1.520 36.481 38.000 0.002 0.000 1.071 86 I HN 0.275 nan 8.210 nan 0.000 0.419 87 S N 0.956 116.649 115.700 -0.012 0.000 2.382 87 S HA -0.153 4.317 4.470 0.000 0.000 0.228 87 S C 1.817 176.405 174.600 -0.021 0.000 1.027 87 S CA 1.344 59.537 58.200 -0.011 0.000 0.991 87 S CB -0.181 63.017 63.200 -0.002 0.000 0.823 87 S HN 0.439 nan 8.310 nan 0.000 0.469 88 N N 0.786 119.467 118.700 -0.031 0.000 2.270 88 N HA 0.056 4.796 4.740 0.000 0.000 0.181 88 N C 1.720 177.172 175.510 -0.097 0.000 1.016 88 N CA 1.082 54.102 53.050 -0.051 0.000 0.870 88 N CB -0.241 38.215 38.487 -0.051 0.000 0.979 88 N HN 0.456 nan 8.380 nan 0.000 0.431 89 I N 1.422 121.934 120.570 -0.097 0.000 2.202 89 I HA -0.235 3.935 4.170 0.000 0.000 0.242 89 I C 2.382 178.450 176.117 -0.081 0.000 1.091 89 I CA 0.807 62.042 61.300 -0.109 0.000 1.368 89 I CB -0.349 37.595 38.000 -0.093 0.000 1.058 89 I HN 0.181 nan 8.210 nan 0.000 0.410 90 N N 1.189 119.856 118.700 -0.055 0.000 2.104 90 N HA -0.177 4.563 4.740 0.000 0.000 0.190 90 N C 1.939 177.431 175.510 -0.030 0.000 1.024 90 N CA 1.669 54.696 53.050 -0.039 0.000 0.853 90 N CB 0.043 38.519 38.487 -0.020 0.000 1.008 90 N HN 0.139 nan 8.380 nan 0.000 0.424 91 V N 1.840 121.739 119.914 -0.025 0.000 2.343 91 V HA -0.205 3.915 4.120 0.000 0.000 0.247 91 V C 2.563 178.650 176.094 -0.012 0.000 1.051 91 V CA 1.058 63.351 62.300 -0.012 0.000 1.036 91 V CB -0.394 31.426 31.823 -0.004 0.000 0.654 91 V HN 0.324 nan 8.190 nan 0.000 0.451 92 I N -0.236 120.318 120.570 -0.026 0.000 2.179 92 I HA -0.178 3.993 4.170 0.000 0.000 0.242 92 I C 2.513 178.621 176.117 -0.015 0.000 1.088 92 I CA 1.510 62.799 61.300 -0.018 0.000 1.357 92 I CB -1.182 36.790 38.000 -0.047 0.000 1.051 92 I HN 0.163 nan 8.210 nan 0.000 0.409 93 V N 1.035 120.927 119.914 -0.036 0.000 2.287 93 V HA -0.270 3.850 4.120 0.000 0.000 0.248 93 V C 2.624 178.706 176.094 -0.020 0.000 1.053 93 V CA 1.585 63.861 62.300 -0.040 0.000 1.027 93 V CB -0.583 31.189 31.823 -0.086 0.000 0.646 93 V HN 0.329 nan 8.190 nan 0.000 0.447 94 L N -0.585 120.629 121.223 -0.016 0.000 2.191 94 L HA -0.199 4.141 4.340 0.000 0.000 0.212 94 L C 2.488 179.359 176.870 0.002 0.000 1.103 94 L CA 1.494 56.331 54.840 -0.004 0.000 0.769 94 L CB -0.348 41.710 42.059 -0.001 0.000 0.908 94 L HN 0.372 nan 8.230 nan 0.000 0.438 95 E N -0.311 119.891 120.200 0.004 0.000 2.158 95 E HA -0.137 4.213 4.350 0.000 0.000 0.191 95 E C 2.226 178.832 176.600 0.011 0.000 0.982 95 E CA 0.698 57.103 56.400 0.009 0.000 0.823 95 E CB 0.123 29.831 29.700 0.013 0.000 0.766 95 E HN 0.402 nan 8.360 nan 0.000 0.468 96 L N 0.617 121.848 121.223 0.014 0.000 2.068 96 L HA -0.103 4.237 4.340 0.000 0.000 0.204 96 L C 2.337 179.215 176.870 0.014 0.000 1.076 96 L CA 1.254 56.107 54.840 0.022 0.000 0.753 96 L CB -0.315 41.771 42.059 0.045 0.000 0.910 96 L HN 0.052 nan 8.230 nan 0.000 0.439 97 K N 0.041 120.446 120.400 0.008 0.000 2.296 97 K HA 0.264 4.584 4.320 0.000 0.000 0.200 97 K C 0.832 177.429 176.600 -0.006 0.000 1.048 97 K CA 0.707 56.991 56.287 -0.006 0.000 0.966 97 K CB 0.078 32.575 32.500 -0.006 0.000 0.754 97 K HN 0.220 nan 8.250 nan 0.000 0.466 101 T N 2.459 117.027 114.554 0.023 0.000 2.867 101 T HA 0.456 4.806 4.350 0.000 0.000 0.282 101 T C -0.020 174.717 174.700 0.061 0.000 1.000 101 T CA -0.412 61.710 62.100 0.037 0.000 1.042 101 T CB 1.628 70.511 68.868 0.024 0.000 0.973 101 T HN 0.081 nan 8.240 nan 0.000 0.465 102 T N 0.443 115.045 114.554 0.080 0.000 2.786 102 T HA 0.657 5.007 4.350 0.000 0.000 0.283 102 T C -1.051 173.748 174.700 0.165 0.000 0.992 102 T CA -0.775 61.382 62.100 0.095 0.000 0.954 102 T CB 0.473 69.373 68.868 0.052 0.000 0.934 102 T HN 0.465 nan 8.240 nan 0.000 0.440 103 F N 4.203 124.151 119.950 -0.002 0.000 2.499 103 F HA 0.517 5.044 4.527 0.000 0.000 0.333 103 F C -0.104 175.692 175.800 -0.006 0.000 1.138 103 F CA -1.578 56.421 58.000 -0.001 0.000 0.945 103 F CB 2.007 41.008 39.000 0.002 0.000 1.181 103 F HN 0.691 nan 8.300 nan 0.000 0.435 104 M N 8.378 127.633 119.600 -0.575 0.000 2.455 104 M HA 0.175 4.655 4.480 0.000 0.000 0.331 104 M C -0.571 175.254 176.300 -0.791 0.000 1.481 104 M CA -0.177 54.823 55.300 -0.500 0.000 1.362 104 M CB -0.313 32.086 32.600 -0.334 0.000 1.564 104 M HN 0.811 nan 8.290 nan 0.000 0.458 105 c N 6.128 124.425 118.600 -0.506 0.000 2.648 105 c HA 0.194 4.764 4.570 0.000 0.000 0.415 105 c C 0.265 174.040 174.090 -0.526 0.000 1.366 105 c CA -0.138 55.946 56.329 -0.409 0.000 1.756 105 c CB -0.551 41.828 42.510 -0.218 0.000 2.549 105 c HN 0.866 nan 8.230 nan 0.000 0.597 106 E N 3.529 123.496 120.200 -0.389 0.000 2.227 106 E HA 0.412 4.762 4.350 0.000 0.000 0.282 106 E C -1.173 175.238 176.600 -0.316 0.000 1.015 106 E CA -0.081 56.144 56.400 -0.290 0.000 0.823 106 E CB 0.850 30.468 29.700 -0.137 0.000 1.081 106 E HN 0.744 nan 8.360 nan 0.000 0.396 107 Y N 0.849 121.149 120.300 0.001 0.000 2.387 107 Y HA 0.477 5.027 4.550 0.000 0.000 0.330 107 Y C 0.497 176.433 175.900 0.061 0.000 1.133 107 Y CA -1.039 57.088 58.100 0.045 0.000 1.152 107 Y CB 1.423 39.882 38.460 -0.003 0.000 1.215 107 Y HN 0.533 nan 8.280 nan 0.000 0.466 108 A N 1.630 124.612 122.820 0.270 0.000 2.445 108 A HA 0.106 4.426 4.320 0.000 0.000 0.242 108 A C 0.718 178.414 177.584 0.186 0.000 1.075 108 A CA -0.168 51.973 52.037 0.173 0.000 0.777 108 A CB 0.079 19.161 19.000 0.137 0.000 1.013 108 A HN 0.938 nan 8.150 nan 0.000 0.493 109 D N 0.145 120.619 120.400 0.123 0.000 2.144 109 D HA -0.054 4.586 4.640 0.000 0.000 0.199 109 D C 0.307 176.668 176.300 0.102 0.000 0.984 109 D CA 1.277 55.342 54.000 0.107 0.000 0.834 109 D CB 0.189 41.031 40.800 0.069 0.000 0.955 109 D HN 0.608 nan 8.370 nan 0.000 0.465 110 E N 0.717 120.971 120.200 0.090 0.000 2.229 110 E HA 0.147 4.497 4.350 0.000 0.000 0.283 110 E C 0.001 176.655 176.600 0.089 0.000 1.030 110 E CA -0.069 56.374 56.400 0.071 0.000 0.836 110 E CB 1.372 31.105 29.700 0.055 0.000 1.068 110 E HN 0.204 nan 8.360 nan 0.000 0.401 111 T N -0.455 114.127 114.554 0.046 0.000 2.922 111 T HA 0.714 5.064 4.350 0.000 0.000 0.285 111 T C 0.010 174.744 174.700 0.056 0.000 1.005 111 T CA -0.869 61.244 62.100 0.022 0.000 1.061 111 T CB 1.809 70.596 68.868 -0.135 0.000 1.007 111 T HN 0.413 nan 8.240 nan 0.000 0.502 112 A N 1.664 124.556 122.820 0.120 0.000 2.435 112 A HA 0.875 5.195 4.320 0.000 0.000 0.296 112 A C 0.598 178.315 177.584 0.220 0.000 1.147 112 A CA -0.745 51.387 52.037 0.159 0.000 0.775 112 A CB 0.958 20.072 19.000 0.189 0.000 1.340 112 A HN 1.217 nan 8.150 nan 0.000 0.427 113 T N -1.546 113.133 114.554 0.209 0.000 2.788 113 T HA 0.362 4.712 4.350 0.000 0.000 0.280 113 T C 1.262 176.158 174.700 0.326 0.000 0.984 113 T CA 0.248 62.505 62.100 0.261 0.000 0.972 113 T CB 0.380 69.352 68.868 0.174 0.000 1.039 113 T HN 0.665 nan 8.240 nan 0.000 0.530 114 I N 0.520 121.291 120.570 0.336 0.000 2.264 114 I HA -0.150 4.020 4.170 0.000 0.000 0.248 114 I C 2.160 178.354 176.117 0.128 0.000 1.111 114 I CA 1.309 62.703 61.300 0.157 0.000 1.382 114 I CB -0.174 37.939 38.000 0.188 0.000 1.060 114 I HN 0.585 nan 8.210 nan 0.000 0.418 115 V N 0.558 120.549 119.914 0.129 0.000 2.307 115 V HA -0.280 3.840 4.120 0.000 0.000 0.245 115 V C 2.292 178.439 176.094 0.087 0.000 1.045 115 V CA 2.183 64.536 62.300 0.088 0.000 1.024 115 V CB -0.792 31.075 31.823 0.072 0.000 0.651 115 V HN 0.433 nan 8.190 nan 0.000 0.449 116 E N -0.555 119.712 120.200 0.113 0.000 2.106 116 E HA -0.189 4.161 4.350 0.000 0.000 0.192 116 E C 1.928 178.593 176.600 0.109 0.000 0.984 116 E CA 1.342 57.800 56.400 0.095 0.000 0.806 116 E CB -0.233 29.531 29.700 0.107 0.000 0.750 116 E HN 0.617 nan 8.360 nan 0.000 0.458 117 F N 0.942 120.899 119.950 0.012 0.000 2.075 117 F HA -0.164 4.363 4.527 0.000 0.000 0.297 117 F C 1.761 177.614 175.800 0.087 0.000 1.113 117 F CA 1.343 59.353 58.000 0.017 0.000 1.218 117 F CB -0.136 38.753 39.000 -0.184 0.000 0.984 117 F HN -0.072 nan 8.300 nan 0.000 0.472 118 L N 0.258 121.500 121.223 0.031 0.000 2.093 118 L HA -0.227 4.113 4.340 0.000 0.000 0.208 118 L C 2.331 179.189 176.870 -0.020 0.000 1.085 118 L CA 1.180 56.007 54.840 -0.021 0.000 0.755 118 L CB -0.800 41.282 42.059 0.039 0.000 0.904 118 L HN 0.219 nan 8.230 nan 0.000 0.435 119 N N -0.115 118.573 118.700 -0.019 0.000 2.244 119 N HA -0.167 4.573 4.740 0.000 0.000 0.183 119 N C 1.960 177.431 175.510 -0.065 0.000 1.016 119 N CA 0.968 54.004 53.050 -0.023 0.000 0.866 119 N CB -0.014 38.467 38.487 -0.010 0.000 0.980 119 N HN 0.299 nan 8.380 nan 0.000 0.430 120 R N -0.518 119.888 120.500 -0.157 0.000 2.115 120 R HA -0.069 4.271 4.340 0.000 0.000 0.226 120 R C 1.565 177.660 176.300 -0.342 0.000 1.100 120 R CA 0.999 56.926 56.100 -0.288 0.000 0.980 120 R CB -0.021 30.019 30.300 -0.434 0.000 0.875 120 R HN 0.283 nan 8.270 nan 0.000 0.445 121 W N -0.337 120.856 121.300 -0.178 0.000 2.658 121 W HA 0.114 4.774 4.660 0.000 0.000 0.263 121 W C 1.649 178.173 176.519 0.008 0.000 1.274 121 W CA -0.136 57.129 57.345 -0.133 0.000 1.343 121 W CB 0.124 29.377 29.460 -0.346 0.000 1.106 121 W HN 0.027 nan 8.180 nan 0.000 0.615 122 I N -0.130 120.533 120.570 0.154 0.000 2.233 122 I HA -0.259 3.911 4.170 0.000 0.000 0.243 122 I C 2.261 178.429 176.117 0.084 0.000 1.093 122 I CA 1.383 62.745 61.300 0.104 0.000 1.380 122 I CB -0.689 37.339 38.000 0.048 0.000 1.067 122 I HN -0.163 nan 8.210 nan 0.000 0.413 123 T N 0.908 115.491 114.554 0.048 0.000 2.833 123 T HA -0.223 4.127 4.350 0.000 0.000 0.269 123 T C 1.651 176.381 174.700 0.050 0.000 1.054 123 T CA 1.454 63.566 62.100 0.021 0.000 1.135 123 T CB -0.446 68.411 68.868 -0.017 0.000 0.869 123 T HN 0.306 nan 8.240 nan 0.000 0.466 124 F N 1.391 121.315 119.950 -0.042 0.000 2.102 124 F HA -0.136 4.391 4.527 0.000 0.000 0.298 124 F C 2.407 178.238 175.800 0.051 0.000 1.105 124 F CA 0.709 58.709 58.000 -0.000 0.000 1.239 124 F CB -0.764 38.264 39.000 0.047 0.000 0.991 124 F HN 0.134 nan 8.300 nan 0.000 0.474 125 C N 0.545 119.899 119.300 0.090 0.000 2.429 125 C HA -0.186 4.275 4.460 0.000 0.000 0.277 125 C C 2.655 177.581 174.990 -0.107 0.000 1.262 125 C CA 1.284 60.286 59.018 -0.027 0.000 1.733 125 C CB -1.346 26.465 27.740 0.117 0.000 2.010 125 C HN 0.559 nan 8.230 nan 0.000 0.483 126 Q N -0.336 119.428 119.800 -0.060 0.000 2.436 126 Q HA -0.105 4.235 4.340 0.000 0.000 0.209 126 Q C 2.316 178.259 176.000 -0.094 0.000 0.965 126 Q CA 1.034 56.801 55.803 -0.059 0.000 0.910 126 Q CB -0.121 28.600 28.738 -0.028 0.000 0.980 126 Q HN 0.659 nan 8.270 nan 0.000 0.491 127 S N -0.079 115.530 115.700 -0.151 0.000 2.439 127 S HA 0.019 4.489 4.470 0.000 0.000 0.224 127 S C 1.754 176.234 174.600 -0.200 0.000 1.029 127 S CA 0.178 58.282 58.200 -0.159 0.000 0.946 127 S CB 0.243 63.348 63.200 -0.158 0.000 0.797 127 S HN 0.237 nan 8.310 nan 0.000 0.504 128 I N 1.549 121.936 120.570 -0.305 0.000 2.333 128 I HA -0.012 4.159 4.170 0.000 0.000 0.246 128 I C 2.063 178.090 176.117 -0.150 0.000 1.106 128 I CA 1.018 62.157 61.300 -0.268 0.000 1.411 128 I CB -1.158 36.608 38.000 -0.390 0.000 1.082 128 I HN 0.310 nan 8.210 nan 0.000 0.420 129 I N 0.446 120.941 120.570 -0.125 0.000 2.361 129 I HA -0.250 3.920 4.170 0.000 0.000 0.251 129 I C 2.725 178.805 176.117 -0.061 0.000 1.133 129 I CA 1.041 62.297 61.300 -0.073 0.000 1.413 129 I CB -0.313 37.656 38.000 -0.053 0.000 1.073 129 I HN 0.125 nan 8.210 nan 0.000 0.424 130 S N 0.007 115.665 115.700 -0.069 0.000 2.399 130 S HA -0.167 4.303 4.470 0.000 0.000 0.231 130 S C 2.130 176.700 174.600 -0.049 0.000 1.022 130 S CA 2.024 60.192 58.200 -0.054 0.000 0.983 130 S CB -0.330 62.837 63.200 -0.055 0.000 0.803 130 S HN 0.650 nan 8.310 nan 0.000 0.480 131 T N 0.719 115.237 114.554 -0.059 0.000 2.852 131 T HA 0.177 4.527 4.350 0.000 0.000 0.256 131 T C 0.992 175.667 174.700 -0.041 0.000 1.038 131 T CA 0.564 62.634 62.100 -0.049 0.000 1.141 131 T CB -0.777 68.057 68.868 -0.057 0.000 0.869 131 T HN 0.359 nan 8.240 nan 0.000 0.439 132 L N 0.000 121.196 121.223 -0.044 0.000 2.949 132 L HA 0.000 4.340 4.340 0.000 0.000 0.249 132 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 132 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502