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 1pw6_1_A DATA FIRST_RESID 6 DATA SEQUENCE STKKTQLQLE HLLLDLQMIL NGINNYKNPK LTRMLTFKFY MPKKATELKH DATA SEQUENCE LQcLEEELKP LEEVLNLAQX XXXXXRPRDL ISNINVIVLE LKGSETTFMc 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 0.000 174.598 174.600 -0.004 0.000 1.055 6 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 6 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 7 T N 2.044 116.593 114.554 -0.008 0.000 2.904 7 T HA 0.080 4.430 4.350 0.000 0.000 0.267 7 T C 1.654 176.345 174.700 -0.014 0.000 1.059 7 T CA 1.229 63.322 62.100 -0.013 0.000 1.137 7 T CB -0.150 68.707 68.868 -0.017 0.000 0.879 7 T HN 0.285 nan 8.240 nan 0.000 0.467 8 K N 0.975 121.368 120.400 -0.011 0.000 2.097 8 K HA -0.053 4.267 4.320 0.000 0.000 0.205 8 K C 2.349 178.945 176.600 -0.006 0.000 1.050 8 K CA 1.046 57.326 56.287 -0.012 0.000 0.938 8 K CB -0.029 32.465 32.500 -0.010 0.000 0.718 8 K HN 0.165 nan 8.250 nan 0.000 0.442 9 K N -0.150 120.251 120.400 0.002 0.000 2.057 9 K HA -0.119 4.201 4.320 0.000 0.000 0.207 9 K C 1.853 178.463 176.600 0.016 0.000 1.049 9 K CA 1.828 58.123 56.287 0.014 0.000 0.931 9 K CB -0.002 32.506 32.500 0.014 0.000 0.714 9 K HN 0.071 nan 8.250 nan 0.000 0.440 10 T N 0.778 115.336 114.554 0.006 0.000 2.777 10 T HA -0.157 4.194 4.350 0.000 0.000 0.266 10 T C 1.743 176.441 174.700 -0.004 0.000 1.040 10 T CA 1.071 63.173 62.100 0.005 0.000 1.141 10 T CB -0.073 68.792 68.868 -0.005 0.000 0.868 10 T HN 0.331 nan 8.240 nan 0.000 0.444 11 Q N 0.125 119.914 119.800 -0.018 0.000 2.084 11 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 11 Q C 2.315 178.286 176.000 -0.048 0.000 0.978 11 Q CA 1.224 57.007 55.803 -0.034 0.000 0.844 11 Q CB -0.218 28.498 28.738 -0.037 0.000 0.898 11 Q HN 0.477 nan 8.270 nan 0.000 0.426 12 L N 0.098 121.297 121.223 -0.040 0.000 2.056 12 L HA -0.208 4.132 4.340 0.000 0.000 0.207 12 L C 2.516 179.359 176.870 -0.045 0.000 1.078 12 L CA 1.175 55.966 54.840 -0.081 0.000 0.749 12 L CB -0.231 41.814 42.059 -0.023 0.000 0.901 12 L HN 0.234 nan 8.230 nan 0.000 0.433 13 Q N -0.280 119.557 119.800 0.062 0.000 2.096 13 Q HA -0.218 4.123 4.340 0.000 0.000 0.204 13 Q C 2.331 178.380 176.000 0.082 0.000 0.982 13 Q CA 1.503 57.379 55.803 0.122 0.000 0.850 13 Q CB -0.163 28.624 28.738 0.081 0.000 0.901 13 Q HN 0.470 nan 8.270 nan 0.000 0.422 14 L N 0.097 121.337 121.223 0.029 0.000 2.093 14 L HA -0.197 4.143 4.340 0.000 0.000 0.208 14 L C 2.356 179.227 176.870 0.000 0.000 1.085 14 L CA 0.910 55.765 54.840 0.024 0.000 0.755 14 L CB -0.192 41.865 42.059 -0.005 0.000 0.904 14 L HN 0.190 nan 8.230 nan 0.000 0.435 15 E N -0.568 119.590 120.200 -0.069 0.000 2.110 15 E HA -0.220 4.130 4.350 0.000 0.000 0.193 15 E C 2.183 178.711 176.600 -0.120 0.000 0.988 15 E CA 1.374 57.697 56.400 -0.128 0.000 0.804 15 E CB -0.017 29.549 29.700 -0.225 0.000 0.745 15 E HN 0.429 nan 8.360 nan 0.000 0.458 16 H N -0.673 118.404 119.070 0.011 0.000 2.357 16 H HA -0.079 4.477 4.556 0.000 0.000 0.301 16 H C 2.060 177.398 175.328 0.016 0.000 1.082 16 H CA 1.304 57.359 56.048 0.011 0.000 1.342 16 H CB -0.406 29.361 29.762 0.008 0.000 1.389 16 H HN 0.177 nan 8.280 nan 0.000 0.511 17 L N 0.995 122.300 121.223 0.137 0.000 1.989 17 L HA -0.146 4.194 4.340 0.000 0.000 0.211 17 L C 2.516 179.434 176.870 0.080 0.000 1.071 17 L CA 1.262 56.157 54.840 0.093 0.000 0.749 17 L CB -1.063 41.050 42.059 0.089 0.000 0.890 17 L HN 0.159 nan 8.230 nan 0.000 0.431 18 L N -0.864 120.401 121.223 0.070 0.000 2.013 18 L HA -0.250 4.090 4.340 0.000 0.000 0.212 18 L C 2.373 179.272 176.870 0.048 0.000 1.073 18 L CA 1.990 56.865 54.840 0.059 0.000 0.753 18 L CB -0.636 41.442 42.059 0.032 0.000 0.890 18 L HN 0.315 nan 8.230 nan 0.000 0.432 19 L N -0.655 120.594 121.223 0.043 0.000 2.046 19 L HA -0.223 4.117 4.340 0.000 0.000 0.208 19 L C 2.320 179.220 176.870 0.050 0.000 1.077 19 L CA 1.396 56.262 54.840 0.043 0.000 0.747 19 L CB -0.840 41.250 42.059 0.052 0.000 0.896 19 L HN 0.344 nan 8.230 nan 0.000 0.432 20 D N 0.045 120.482 120.400 0.062 0.000 2.117 20 D HA -0.158 4.483 4.640 0.000 0.000 0.197 20 D C 2.374 178.701 176.300 0.045 0.000 0.987 20 D CA 1.222 55.253 54.000 0.051 0.000 0.829 20 D CB -0.139 40.692 40.800 0.050 0.000 0.961 20 D HN 0.270 nan 8.370 nan 0.000 0.460 21 L N 0.438 121.691 121.223 0.051 0.000 2.093 21 L HA -0.164 4.176 4.340 0.000 0.000 0.208 21 L C 2.522 179.420 176.870 0.045 0.000 1.085 21 L CA 1.009 55.882 54.840 0.055 0.000 0.755 21 L CB -0.333 41.768 42.059 0.069 0.000 0.904 21 L HN -0.002 nan 8.230 nan 0.000 0.435 22 Q N -0.739 119.083 119.800 0.037 0.000 2.167 22 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 22 Q C 2.328 178.336 176.000 0.014 0.000 0.970 22 Q CA 1.335 57.153 55.803 0.024 0.000 0.855 22 Q CB -0.075 28.675 28.738 0.019 0.000 0.911 22 Q HN 0.504 nan 8.270 nan 0.000 0.438 23 M N 0.089 119.700 119.600 0.017 0.000 2.086 23 M HA -0.205 4.275 4.480 0.000 0.000 0.261 23 M C 2.034 178.334 176.300 0.001 0.000 1.067 23 M CA 1.541 56.846 55.300 0.008 0.000 1.116 23 M CB -0.147 32.463 32.600 0.016 0.000 1.348 23 M HN 0.229 nan 8.290 nan 0.000 0.407 24 I N -0.203 120.377 120.570 0.016 0.000 2.179 24 I HA -0.321 3.849 4.170 0.000 0.000 0.242 24 I C 2.322 178.441 176.117 0.003 0.000 1.088 24 I CA 0.945 62.257 61.300 0.020 0.000 1.357 24 I CB -0.472 37.554 38.000 0.043 0.000 1.051 24 I HN 0.281 nan 8.210 nan 0.000 0.409 25 L N 1.180 122.409 121.223 0.010 0.000 2.042 25 L HA -0.231 4.109 4.340 0.000 0.000 0.210 25 L C 2.048 178.896 176.870 -0.036 0.000 1.076 25 L CA 2.018 56.858 54.840 0.000 0.000 0.749 25 L CB -0.798 41.269 42.059 0.013 0.000 0.893 25 L HN 0.197 nan 8.230 nan 0.000 0.432 26 N N -0.103 118.573 118.700 -0.040 0.000 2.244 26 N HA -0.073 4.667 4.740 0.000 0.000 0.183 26 N C 1.715 177.153 175.510 -0.120 0.000 1.016 26 N CA 1.231 54.244 53.050 -0.062 0.000 0.866 26 N CB -0.663 37.799 38.487 -0.041 0.000 0.980 26 N HN 0.497 nan 8.380 nan 0.000 0.430 27 G N -0.480 108.240 108.800 -0.134 0.000 2.679 27 G HA2 -0.072 3.888 3.960 0.000 0.000 0.212 27 G HA3 -0.072 3.888 3.960 0.000 0.000 0.212 27 G C 1.426 175.998 174.900 -0.547 0.000 1.137 27 G CA 0.075 45.032 45.100 -0.238 0.000 0.787 27 G HN 0.249 nan 8.290 nan 0.000 0.534 28 I N 0.565 120.907 120.570 -0.379 0.000 2.852 28 I HA 0.012 4.182 4.170 0.000 0.000 0.264 28 I C 1.911 177.821 176.117 -0.345 0.000 1.179 28 I CA 0.279 61.340 61.300 -0.399 0.000 1.480 28 I CB 0.158 38.138 38.000 -0.033 0.000 1.111 28 I HN -0.005 nan 8.210 nan 0.000 0.441 29 N N 0.784 119.345 118.700 -0.231 0.000 2.331 29 N HA -0.093 4.647 4.740 0.000 0.000 0.180 29 N C 1.300 176.726 175.510 -0.140 0.000 1.019 29 N CA 0.810 53.784 53.050 -0.127 0.000 0.881 29 N CB -0.480 37.961 38.487 -0.077 0.000 0.972 29 N HN 0.364 nan 8.380 nan 0.000 0.435 30 N N 0.368 118.915 118.700 -0.254 0.000 2.459 30 N HA -0.074 4.666 4.740 0.000 0.000 0.181 30 N C 0.055 175.530 175.510 -0.058 0.000 1.046 30 N CA 0.342 53.292 53.050 -0.166 0.000 0.904 30 N CB -0.036 38.343 38.487 -0.180 0.000 0.964 30 N HN 0.218 nan 8.380 nan 0.000 0.444 31 Y N 2.001 122.308 120.300 0.011 0.000 2.394 31 Y HA -0.025 4.525 4.550 0.000 0.000 0.351 31 Y C 1.632 177.540 175.900 0.012 0.000 1.272 31 Y CA -0.312 57.795 58.100 0.011 0.000 1.508 31 Y CB 0.255 38.723 38.460 0.014 0.000 1.369 31 Y HN -0.142 nan 8.280 nan 0.000 0.639 32 K N 0.438 120.958 120.400 0.200 0.000 2.916 32 K HA 0.078 4.398 4.320 0.000 0.000 0.183 32 K C 0.848 177.500 176.600 0.086 0.000 1.138 32 K CA 0.508 56.857 56.287 0.103 0.000 1.346 32 K CB -0.051 32.488 32.500 0.065 0.000 1.866 32 K HN 0.413 nan 8.250 nan 0.000 0.503 33 N N -1.509 117.226 118.700 0.057 0.000 2.372 33 N HA 0.142 4.882 4.740 0.000 0.000 0.242 33 N C -1.736 173.795 175.510 0.035 0.000 1.124 33 N CA 0.120 53.198 53.050 0.047 0.000 0.824 33 N CB -0.248 38.261 38.487 0.036 0.000 1.468 33 N HN 0.062 nan 8.380 nan 0.000 0.470 34 P HA 0.016 nan 4.420 nan 0.000 0.229 34 P C 1.226 178.527 177.300 0.001 0.000 1.160 34 P CA 1.078 64.185 63.100 0.011 0.000 0.777 34 P CB 0.406 32.109 31.700 0.005 0.000 0.814 35 K N -0.292 120.107 120.400 -0.002 0.000 2.078 35 K HA -0.008 4.313 4.320 0.000 0.000 0.203 35 K C 1.901 178.496 176.600 -0.008 0.000 1.043 35 K CA 0.475 56.734 56.287 -0.048 0.000 0.960 35 K CB -0.683 31.752 32.500 -0.109 0.000 0.761 35 K HN -0.072 nan 8.250 nan 0.000 0.448 36 L N 1.119 122.382 121.223 0.066 0.000 2.017 36 L HA -0.131 4.209 4.340 0.000 0.000 0.208 36 L C 1.903 178.822 176.870 0.081 0.000 1.073 36 L CA 2.017 56.925 54.840 0.114 0.000 0.745 36 L CB -0.708 41.432 42.059 0.135 0.000 0.894 36 L HN 0.202 nan 8.230 nan 0.000 0.432 37 T N -0.762 113.827 114.554 0.058 0.000 2.746 37 T HA -0.220 4.130 4.350 0.000 0.000 0.267 37 T C 2.021 176.749 174.700 0.047 0.000 1.039 37 T CA 1.725 63.854 62.100 0.049 0.000 1.142 37 T CB -0.282 68.608 68.868 0.036 0.000 0.866 37 T HN 0.248 nan 8.240 nan 0.000 0.444 38 R N 0.684 121.205 120.500 0.035 0.000 2.115 38 R HA 0.170 4.511 4.340 0.000 0.000 0.230 38 R C 2.364 178.700 176.300 0.060 0.000 1.111 38 R CA 1.036 57.156 56.100 0.034 0.000 0.976 38 R CB -0.402 29.906 30.300 0.014 0.000 0.870 38 R HN 0.378 nan 8.270 nan 0.000 0.445 39 M N -0.334 119.301 119.600 0.058 0.000 2.175 39 M HA -0.099 4.381 4.480 0.000 0.000 0.264 39 M C 1.266 177.656 176.300 0.151 0.000 1.063 39 M CA 1.521 56.873 55.300 0.088 0.000 1.119 39 M CB 0.108 32.746 32.600 0.064 0.000 1.377 39 M HN 0.232 nan 8.290 nan 0.000 0.415 40 L N -0.127 121.172 121.223 0.127 0.000 2.465 40 L HA -0.091 4.249 4.340 0.000 0.000 0.224 40 L C 2.222 179.170 176.870 0.131 0.000 1.145 40 L CA 1.196 56.117 54.840 0.137 0.000 0.834 40 L CB -0.777 41.343 42.059 0.102 0.000 0.944 40 L HN 0.476 nan 8.230 nan 0.000 0.451 41 T N -3.249 111.370 114.554 0.109 0.000 2.995 41 T HA -0.120 4.230 4.350 0.000 0.000 0.269 41 T C 0.613 175.339 174.700 0.044 0.000 1.091 41 T CA -0.038 62.096 62.100 0.058 0.000 1.128 41 T CB -0.376 68.504 68.868 0.021 0.000 0.891 41 T HN -0.017 nan 8.240 nan 0.000 0.492 42 F N 3.259 123.200 119.950 -0.014 0.000 2.543 42 F HA 0.346 4.873 4.527 0.000 0.000 0.375 42 F C 0.386 176.136 175.800 -0.082 0.000 1.075 42 F CA -0.700 57.247 58.000 -0.087 0.000 1.225 42 F CB 0.477 39.426 39.000 -0.085 0.000 1.099 42 F HN -0.168 nan 8.300 nan 0.000 0.561 43 K N 6.884 127.146 120.400 -0.230 0.000 2.159 43 K HA 0.378 4.698 4.320 0.000 0.000 0.266 43 K C -1.182 175.235 176.600 -0.306 0.000 0.975 43 K CA -0.434 55.766 56.287 -0.145 0.000 0.865 43 K CB 1.469 33.829 32.500 -0.234 0.000 1.087 43 K HN 0.427 nan 8.250 nan 0.000 0.446 44 F N 0.941 120.837 119.950 -0.090 0.000 2.538 44 F HA 0.317 4.844 4.527 0.000 0.000 0.325 44 F C 0.077 175.823 175.800 -0.091 0.000 1.066 44 F CA -0.988 56.933 58.000 -0.131 0.000 0.946 44 F CB 1.077 40.014 39.000 -0.104 0.000 1.199 44 F HN 0.311 nan 8.300 nan 0.000 0.473 45 Y N 3.099 123.527 120.300 0.214 0.000 2.377 45 Y HA 0.316 4.866 4.550 0.000 0.000 0.330 45 Y C 0.239 176.383 175.900 0.408 0.000 1.108 45 Y CA -0.605 57.566 58.100 0.119 0.000 1.308 45 Y CB 0.493 38.697 38.460 -0.428 0.000 1.216 45 Y HN 0.183 nan 8.280 nan 0.000 0.518 46 M N 6.305 126.247 119.600 0.569 0.000 2.336 46 M HA 0.331 4.811 4.480 0.000 0.000 0.342 46 M C -2.626 173.950 176.300 0.460 0.000 1.128 46 M CA -2.315 53.249 55.300 0.439 0.000 1.016 46 M CB 1.605 34.343 32.600 0.229 0.000 1.665 46 M HN 0.331 nan 8.290 nan 0.000 0.445 47 P HA 0.155 nan 4.420 nan 0.000 0.271 47 P C 0.051 177.341 177.300 -0.017 0.000 1.216 47 P CA -0.034 63.109 63.100 0.072 0.000 0.771 47 P CB 1.119 32.808 31.700 -0.019 0.000 0.864 48 K N 1.636 122.003 120.400 -0.054 0.000 2.097 48 K HA -0.081 4.239 4.320 0.000 0.000 0.205 48 K C 0.930 177.491 176.600 -0.065 0.000 1.050 48 K CA 1.330 57.593 56.287 -0.041 0.000 0.938 48 K CB 0.111 32.584 32.500 -0.046 0.000 0.718 48 K HN 0.398 nan 8.250 nan 0.000 0.442 49 K N -0.297 120.032 120.400 -0.117 0.000 2.541 49 K HA 0.379 4.700 4.320 0.000 0.000 0.250 49 K C -1.992 174.460 176.600 -0.246 0.000 0.950 49 K CA -0.363 55.833 56.287 -0.152 0.000 0.805 49 K CB 2.048 34.446 32.500 -0.169 0.000 1.166 49 K HN -0.024 nan 8.250 nan 0.000 0.430 50 A N 3.009 125.819 122.820 -0.016 0.000 2.876 50 A HA 0.316 4.637 4.320 0.000 0.000 0.309 50 A C -0.070 177.819 177.584 0.508 0.000 1.168 50 A CA -0.476 51.695 52.037 0.225 0.000 0.762 50 A CB 0.385 19.291 19.000 -0.156 0.000 1.262 50 A HN 0.797 nan 8.150 nan 0.000 0.435 51 T N -2.302 112.625 114.554 0.621 0.000 3.009 51 T HA 0.296 4.646 4.350 0.000 0.000 0.267 51 T C 0.232 174.969 174.700 0.062 0.000 0.942 51 T CA 0.316 62.570 62.100 0.257 0.000 0.883 51 T CB 0.021 68.979 68.868 0.150 0.000 1.192 51 T HN 0.619 nan 8.240 nan 0.000 0.524 52 E N 0.735 120.903 120.200 -0.052 0.000 2.392 52 E HA 0.546 4.896 4.350 0.000 0.000 0.269 52 E C 0.276 176.831 176.600 -0.076 0.000 0.924 52 E CA -0.978 55.289 56.400 -0.220 0.000 0.784 52 E CB 1.909 31.385 29.700 -0.374 0.000 1.292 52 E HN -0.063 nan 8.360 nan 0.000 0.447 53 L N 0.708 121.907 121.223 -0.039 0.000 2.081 53 L HA -0.264 4.076 4.340 0.000 0.000 0.212 53 L C 2.564 179.432 176.870 -0.003 0.000 1.080 53 L CA 2.128 57.013 54.840 0.075 0.000 0.754 53 L CB -0.682 41.386 42.059 0.014 0.000 0.893 53 L HN 0.633 nan 8.230 nan 0.000 0.433 54 K N -0.596 119.702 120.400 -0.170 0.000 2.211 54 K HA -0.210 4.110 4.320 0.000 0.000 0.204 54 K C 1.471 177.926 176.600 -0.242 0.000 1.047 54 K CA 1.725 57.902 56.287 -0.184 0.000 0.935 54 K CB -0.607 31.773 32.500 -0.201 0.000 0.728 54 K HN 0.492 nan 8.250 nan 0.000 0.452 55 H N 0.375 119.233 119.070 -0.352 0.000 2.563 55 H HA 0.103 4.659 4.556 0.000 0.000 0.272 55 H C 1.493 176.727 175.328 -0.157 0.000 1.005 55 H CA -0.026 55.765 56.048 -0.428 0.000 1.171 55 H CB 0.025 29.608 29.762 -0.298 0.000 1.351 55 H HN 0.090 nan 8.280 nan 0.000 0.602 56 L N 0.643 121.839 121.223 -0.045 0.000 2.551 56 L HA -0.154 4.186 4.340 0.000 0.000 0.228 56 L C 2.475 179.268 176.870 -0.128 0.000 1.153 56 L CA 0.435 55.165 54.840 -0.184 0.000 0.851 56 L CB -0.056 41.943 42.059 -0.100 0.000 0.959 56 L HN 0.274 nan 8.230 nan 0.000 0.451 57 Q N -0.208 119.609 119.800 0.028 0.000 2.135 57 Q HA -0.231 4.110 4.340 0.000 0.000 0.204 57 Q C 2.217 178.301 176.000 0.141 0.000 0.981 57 Q CA 2.099 57.969 55.803 0.111 0.000 0.856 57 Q CB -0.316 28.569 28.738 0.245 0.000 0.902 57 Q HN 0.568 nan 8.270 nan 0.000 0.425 58 c N -0.342 118.375 118.600 0.196 0.000 2.472 58 c HA 0.066 4.636 4.570 0.000 0.000 0.278 58 c C 2.267 176.517 174.090 0.267 0.000 1.447 58 c CA -0.006 56.550 56.329 0.379 0.000 1.773 58 c CB -1.203 41.574 42.510 0.444 0.000 1.793 58 c HN 0.548 nan 8.230 nan 0.000 0.544 59 L N 1.578 122.571 121.223 -0.383 0.000 2.102 59 L HA 0.040 4.380 4.340 0.000 0.000 0.202 59 L C 2.531 179.279 176.870 -0.204 0.000 1.076 59 L CA 1.859 56.244 54.840 -0.760 0.000 0.761 59 L CB -1.058 40.128 42.059 -1.455 0.000 0.921 59 L HN 0.323 nan 8.230 nan 0.000 0.444 60 E N -0.169 119.952 120.200 -0.130 0.000 2.130 60 E HA -0.286 4.065 4.350 0.000 0.000 0.196 60 E C 1.639 178.273 176.600 0.057 0.000 0.998 60 E CA 1.707 58.093 56.400 -0.023 0.000 0.806 60 E CB -0.069 29.629 29.700 -0.003 0.000 0.738 60 E HN 0.637 nan 8.360 nan 0.000 0.459 61 E N -0.440 119.834 120.200 0.124 0.000 2.511 61 E HA -0.074 4.277 4.350 0.000 0.000 0.196 61 E C 0.655 177.354 176.600 0.165 0.000 1.066 61 E CA 0.237 56.734 56.400 0.161 0.000 0.871 61 E CB 0.305 30.155 29.700 0.250 0.000 0.863 61 E HN 0.179 nan 8.360 nan 0.000 0.520 62 E N -0.223 120.094 120.200 0.194 0.000 2.759 62 E HA 0.107 4.457 4.350 0.000 0.000 0.220 62 E C 1.319 178.011 176.600 0.153 0.000 0.974 62 E CA -0.040 56.488 56.400 0.212 0.000 1.148 62 E CB 0.626 30.568 29.700 0.404 0.000 1.059 62 E HN 0.256 nan 8.360 nan 0.000 0.493 63 L N 0.385 121.671 121.223 0.106 0.000 2.156 63 L HA -0.052 4.289 4.340 0.000 0.000 0.208 63 L C 2.554 179.448 176.870 0.039 0.000 1.095 63 L CA 0.913 55.794 54.840 0.067 0.000 0.770 63 L CB -0.212 41.868 42.059 0.034 0.000 0.914 63 L HN 0.002 nan 8.230 nan 0.000 0.439 64 K N 0.582 121.001 120.400 0.031 0.000 2.002 64 K HA -0.164 4.156 4.320 0.000 0.000 0.209 64 K C -0.301 176.281 176.600 -0.029 0.000 1.048 64 K CA 1.616 57.906 56.287 0.006 0.000 0.930 64 K CB -1.005 31.503 32.500 0.014 0.000 0.714 64 K HN 0.213 nan 8.250 nan 0.000 0.438 65 P HA -0.132 nan 4.420 nan 0.000 0.218 65 P C 1.396 178.587 177.300 -0.182 0.000 1.149 65 P CA 0.727 63.714 63.100 -0.187 0.000 0.817 65 P CB 0.023 31.553 31.700 -0.283 0.000 0.785 66 L N 0.404 121.676 121.223 0.082 0.000 1.994 66 L HA -0.152 4.188 4.340 0.000 0.000 0.208 66 L C 2.310 179.167 176.870 -0.023 0.000 1.071 66 L CA 1.973 56.859 54.840 0.077 0.000 0.745 66 L CB -1.342 40.727 42.059 0.018 0.000 0.892 66 L HN -0.068 nan 8.230 nan 0.000 0.431 67 E N -0.767 119.417 120.200 -0.027 0.000 2.077 67 E HA -0.275 4.075 4.350 0.000 0.000 0.193 67 E C 2.100 178.655 176.600 -0.075 0.000 0.989 67 E CA 1.398 57.777 56.400 -0.035 0.000 0.800 67 E CB -0.083 29.606 29.700 -0.019 0.000 0.746 67 E HN 0.599 nan 8.360 nan 0.000 0.452 68 E N -0.211 119.918 120.200 -0.118 0.000 2.070 68 E HA -0.200 4.150 4.350 0.000 0.000 0.197 68 E C 2.099 178.562 176.600 -0.228 0.000 1.004 68 E CA 1.318 57.623 56.400 -0.158 0.000 0.805 68 E CB 0.003 29.592 29.700 -0.185 0.000 0.744 68 E HN 0.143 nan 8.360 nan 0.000 0.451 69 V N 0.752 120.448 119.914 -0.362 0.000 2.548 69 V HA -0.172 3.948 4.120 0.000 0.000 0.249 69 V C 2.055 178.054 176.094 -0.158 0.000 1.055 69 V CA 1.165 63.242 62.300 -0.371 0.000 1.065 69 V CB -0.101 31.423 31.823 -0.498 0.000 0.681 69 V HN 0.268 nan 8.190 nan 0.000 0.462 70 L N -0.307 120.860 121.223 -0.093 0.000 2.217 70 L HA -0.106 4.234 4.340 0.000 0.000 0.211 70 L C 2.137 178.985 176.870 -0.037 0.000 1.107 70 L CA 1.700 56.525 54.840 -0.025 0.000 0.783 70 L CB -0.561 41.503 42.059 0.010 0.000 0.919 70 L HN 0.414 nan 8.230 nan 0.000 0.442 71 N N -0.107 118.560 118.700 -0.056 0.000 2.216 71 N HA -0.112 4.628 4.740 0.000 0.000 0.183 71 N C 1.661 177.134 175.510 -0.062 0.000 1.017 71 N CA 0.713 53.734 53.050 -0.047 0.000 0.861 71 N CB 0.045 38.506 38.487 -0.043 0.000 0.986 71 N HN 0.205 nan 8.380 nan 0.000 0.428 72 L N -0.198 120.975 121.223 -0.083 0.000 2.610 72 L HA 0.086 4.426 4.340 0.000 0.000 0.232 72 L C 1.669 178.461 176.870 -0.131 0.000 1.149 72 L CA 0.148 54.937 54.840 -0.086 0.000 0.872 72 L CB 0.065 42.080 42.059 -0.073 0.000 0.992 72 L HN 0.203 nan 8.230 nan 0.000 0.447 73 A N -0.982 121.736 122.820 -0.169 0.000 2.324 73 A HA 0.118 4.439 4.320 0.000 0.000 0.220 73 A C 1.011 178.418 177.584 -0.295 0.000 1.209 73 A CA -0.279 51.553 52.037 -0.341 0.000 0.918 73 A CB 0.074 18.811 19.000 -0.438 0.000 0.959 73 A HN 0.426 nan 8.150 nan 0.000 0.507 82 P HA -0.047 nan 4.420 nan 0.000 0.222 82 P C 1.256 178.561 177.300 0.007 0.000 1.153 82 P CA 0.522 63.631 63.100 0.015 0.000 0.798 82 P CB 0.275 31.983 31.700 0.012 0.000 0.796 83 R N 0.479 120.981 120.500 0.003 0.000 2.091 83 R HA -0.139 4.201 4.340 0.000 0.000 0.238 83 R C 1.348 177.649 176.300 0.001 0.000 1.136 83 R CA 1.797 57.897 56.100 0.000 0.000 0.959 83 R CB -0.556 29.744 30.300 -0.001 0.000 0.856 83 R HN 0.215 nan 8.270 nan 0.000 0.437 84 D N 0.322 120.723 120.400 0.002 0.000 2.194 84 D HA -0.134 4.506 4.640 0.000 0.000 0.204 84 D C 1.900 178.200 176.300 -0.000 0.000 0.964 84 D CA 0.438 54.437 54.000 -0.001 0.000 0.846 84 D CB -0.004 40.795 40.800 -0.002 0.000 0.962 84 D HN 0.136 nan 8.370 nan 0.000 0.490 85 L N 1.576 122.802 121.223 0.005 0.000 2.027 85 L HA -0.118 4.222 4.340 0.000 0.000 0.206 85 L C 2.082 178.958 176.870 0.009 0.000 1.074 85 L CA 1.274 56.119 54.840 0.009 0.000 0.745 85 L CB -0.571 41.498 42.059 0.016 0.000 0.898 85 L HN -0.068 nan 8.230 nan 0.000 0.433 86 I N -1.191 119.385 120.570 0.010 0.000 2.315 86 I HA -0.203 3.968 4.170 0.000 0.000 0.248 86 I C 2.697 178.815 176.117 0.003 0.000 1.117 86 I CA 1.455 62.761 61.300 0.009 0.000 1.404 86 I CB -1.572 36.434 38.000 0.010 0.000 1.071 86 I HN 0.362 nan 8.210 nan 0.000 0.419 87 S N 1.473 117.173 115.700 0.000 0.000 2.370 87 S HA -0.265 4.205 4.470 0.000 0.000 0.226 87 S C 1.903 176.499 174.600 -0.006 0.000 1.033 87 S CA 2.222 60.420 58.200 -0.003 0.000 1.011 87 S CB -0.388 62.810 63.200 -0.004 0.000 0.852 87 S HN 0.492 nan 8.310 nan 0.000 0.457 88 N N 0.627 119.322 118.700 -0.008 0.000 2.142 88 N HA 0.059 4.799 4.740 0.000 0.000 0.186 88 N C 1.649 177.155 175.510 -0.008 0.000 1.023 88 N CA 1.631 54.673 53.050 -0.014 0.000 0.852 88 N CB -0.362 38.113 38.487 -0.019 0.000 0.998 88 N HN 0.513 nan 8.380 nan 0.000 0.424 89 I N 0.445 121.013 120.570 -0.003 0.000 2.208 89 I HA -0.289 3.881 4.170 0.000 0.000 0.245 89 I C 2.334 178.441 176.117 -0.016 0.000 1.097 89 I CA 1.006 62.303 61.300 -0.006 0.000 1.363 89 I CB -0.470 37.526 38.000 -0.008 0.000 1.051 89 I HN 0.382 nan 8.210 nan 0.000 0.413 90 N N 0.888 119.579 118.700 -0.014 0.000 2.043 90 N HA -0.194 4.546 4.740 0.000 0.000 0.193 90 N C 1.986 177.491 175.510 -0.009 0.000 1.037 90 N CA 1.871 54.913 53.050 -0.013 0.000 0.851 90 N CB 0.086 38.569 38.487 -0.006 0.000 1.027 90 N HN 0.085 nan 8.380 nan 0.000 0.422 91 V N 2.061 121.971 119.914 -0.007 0.000 2.252 91 V HA -0.259 3.861 4.120 0.000 0.000 0.249 91 V C 2.503 178.597 176.094 0.000 0.000 1.056 91 V CA 1.329 63.626 62.300 -0.005 0.000 1.022 91 V CB -0.523 31.294 31.823 -0.010 0.000 0.641 91 V HN 0.368 nan 8.190 nan 0.000 0.445 92 I N -0.157 120.415 120.570 0.003 0.000 2.127 92 I HA -0.194 3.976 4.170 0.000 0.000 0.241 92 I C 2.515 178.641 176.117 0.015 0.000 1.075 92 I CA 1.531 62.842 61.300 0.018 0.000 1.334 92 I CB -1.360 36.661 38.000 0.035 0.000 1.040 92 I HN 0.162 nan 8.210 nan 0.000 0.405 93 V N 1.006 120.918 119.914 -0.003 0.000 2.332 93 V HA -0.267 3.853 4.120 0.000 0.000 0.248 93 V C 2.670 178.762 176.094 -0.003 0.000 1.055 93 V CA 1.530 63.820 62.300 -0.017 0.000 1.038 93 V CB -0.554 31.231 31.823 -0.062 0.000 0.651 93 V HN 0.334 nan 8.190 nan 0.000 0.450 94 L N -0.515 120.708 121.223 0.001 0.000 2.042 94 L HA -0.220 4.120 4.340 0.000 0.000 0.210 94 L C 2.584 179.462 176.870 0.014 0.000 1.076 94 L CA 1.744 56.589 54.840 0.009 0.000 0.749 94 L CB -0.568 41.495 42.059 0.008 0.000 0.893 94 L HN 0.403 nan 8.230 nan 0.000 0.432 95 E N -0.112 120.096 120.200 0.014 0.000 2.072 95 E HA -0.188 4.162 4.350 0.000 0.000 0.191 95 E C 2.330 178.942 176.600 0.021 0.000 0.985 95 E CA 1.017 57.428 56.400 0.017 0.000 0.801 95 E CB -0.024 29.687 29.700 0.019 0.000 0.750 95 E HN 0.466 nan 8.360 nan 0.000 0.452 96 L N 0.904 122.142 121.223 0.026 0.000 2.179 96 L HA -0.109 4.232 4.340 0.000 0.000 0.208 96 L C 2.472 179.359 176.870 0.029 0.000 1.096 96 L CA 0.903 55.762 54.840 0.032 0.000 0.779 96 L CB -0.251 41.840 42.059 0.052 0.000 0.922 96 L HN 0.087 nan 8.230 nan 0.000 0.443 97 K N 0.682 121.097 120.400 0.025 0.000 2.283 97 K HA 0.081 4.402 4.320 0.000 0.000 0.202 97 K C 0.792 177.405 176.600 0.022 0.000 1.048 97 K CA 0.744 57.044 56.287 0.022 0.000 0.948 97 K CB -0.225 32.289 32.500 0.024 0.000 0.742 97 K HN 0.148 nan 8.250 nan 0.000 0.458 98 G N 0.093 108.906 108.800 0.022 0.000 2.767 98 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 98 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 98 G C -0.747 174.171 174.900 0.030 0.000 1.213 98 G CA -0.195 44.919 45.100 0.022 0.000 0.803 98 G HN 0.177 nan 8.290 nan 0.000 0.603 99 S N 0.981 116.697 115.700 0.027 0.000 2.665 99 S HA 0.581 5.051 4.470 0.000 0.000 0.230 99 S C 0.929 175.546 174.600 0.029 0.000 1.326 99 S CA 0.558 58.775 58.200 0.029 0.000 1.055 99 S CB 0.213 63.427 63.200 0.023 0.000 1.178 99 S HN 0.732 nan 8.310 nan 0.000 0.489 100 E N 1.533 121.755 120.200 0.036 0.000 3.441 100 E HA 0.278 4.628 4.350 0.000 0.000 0.195 100 E C -0.205 176.420 176.600 0.042 0.000 1.172 100 E CA -0.169 56.252 56.400 0.035 0.000 1.457 100 E CB 0.256 29.976 29.700 0.033 0.000 1.388 100 E HN 0.399 nan 8.360 nan 0.000 0.551 101 T N 0.489 115.077 114.554 0.057 0.000 2.906 101 T HA 0.476 4.827 4.350 0.000 0.000 0.295 101 T C -0.671 174.083 174.700 0.090 0.000 1.061 101 T CA -0.815 61.323 62.100 0.065 0.000 1.000 101 T CB 1.913 70.822 68.868 0.068 0.000 1.103 101 T HN -0.087 nan 8.240 nan 0.000 0.486 102 T N 2.655 117.255 114.554 0.078 0.000 2.814 102 T HA 0.315 4.665 4.350 0.000 0.000 0.297 102 T C -0.317 174.461 174.700 0.130 0.000 0.956 102 T CA -0.195 61.963 62.100 0.096 0.000 1.123 102 T CB -0.284 68.618 68.868 0.056 0.000 0.902 102 T HN 0.429 nan 8.240 nan 0.000 0.528 103 F N 4.975 124.951 119.950 0.042 0.000 2.456 103 F HA 0.339 4.866 4.527 0.000 0.000 0.358 103 F C 0.309 176.124 175.800 0.024 0.000 1.095 103 F CA -1.085 56.946 58.000 0.050 0.000 1.216 103 F CB 0.487 39.545 39.000 0.096 0.000 1.125 103 F HN 0.301 nan 8.300 nan 0.000 0.549 104 M N 7.247 126.345 119.600 -0.836 0.000 2.201 104 M HA 0.126 4.606 4.480 0.000 0.000 0.345 104 M C -0.545 175.218 176.300 -0.894 0.000 1.352 104 M CA -0.179 54.734 55.300 -0.644 0.000 1.218 104 M CB -0.337 32.003 32.600 -0.434 0.000 1.512 104 M HN 0.513 nan 8.290 nan 0.000 0.447 105 c N 3.449 121.777 118.600 -0.453 0.000 2.585 105 c HA 0.251 4.821 4.570 0.000 0.000 0.406 105 c C 0.951 174.754 174.090 -0.478 0.000 1.312 105 c CA -0.349 55.755 56.329 -0.374 0.000 1.924 105 c CB -0.446 41.928 42.510 -0.227 0.000 2.578 105 c HN 0.694 nan 8.230 nan 0.000 0.580 106 E N 1.469 121.374 120.200 -0.491 0.000 2.187 106 E HA 0.505 4.855 4.350 0.000 0.000 0.268 106 E C -1.410 174.923 176.600 -0.446 0.000 0.896 106 E CA -0.278 55.903 56.400 -0.366 0.000 0.766 106 E CB 1.180 30.764 29.700 -0.195 0.000 1.142 106 E HN 0.609 nan 8.360 nan 0.000 0.408 107 Y N 0.670 120.961 120.300 -0.015 0.000 2.446 107 Y HA 0.575 5.125 4.550 0.000 0.000 0.338 107 Y C 0.458 176.394 175.900 0.060 0.000 1.055 107 Y CA -1.120 57.004 58.100 0.039 0.000 1.101 107 Y CB 1.543 40.003 38.460 -0.000 0.000 1.221 107 Y HN 0.549 nan 8.280 nan 0.000 0.460 108 A N 1.248 124.228 122.820 0.267 0.000 2.366 108 A HA 0.134 4.455 4.320 0.000 0.000 0.249 108 A C 0.721 178.420 177.584 0.192 0.000 1.084 108 A CA -0.267 51.875 52.037 0.176 0.000 0.794 108 A CB 0.138 19.225 19.000 0.145 0.000 1.034 108 A HN 0.876 nan 8.150 nan 0.000 0.491 109 D N 0.271 120.748 120.400 0.129 0.000 2.178 109 D HA -0.051 4.589 4.640 0.000 0.000 0.202 109 D C -0.019 176.348 176.300 0.112 0.000 0.974 109 D CA 0.962 55.032 54.000 0.116 0.000 0.841 109 D CB 0.035 40.880 40.800 0.075 0.000 0.953 109 D HN 0.572 nan 8.370 nan 0.000 0.478 110 E N 1.847 122.109 120.200 0.103 0.000 2.180 110 E HA 0.135 4.485 4.350 0.000 0.000 0.283 110 E C 0.439 177.108 176.600 0.116 0.000 1.061 110 E CA -0.017 56.436 56.400 0.089 0.000 0.861 110 E CB 1.046 30.788 29.700 0.070 0.000 1.056 110 E HN 0.168 nan 8.360 nan 0.000 0.407 111 T N -0.190 114.417 114.554 0.090 0.000 2.816 111 T HA 0.665 5.015 4.350 0.000 0.000 0.282 111 T C 0.183 174.951 174.700 0.113 0.000 0.993 111 T CA -0.923 61.229 62.100 0.087 0.000 0.994 111 T CB 1.612 70.463 68.868 -0.028 0.000 1.025 111 T HN 0.428 nan 8.240 nan 0.000 0.529 112 A N 0.930 123.855 122.820 0.176 0.000 2.430 112 A HA 0.798 5.119 4.320 0.000 0.000 0.300 112 A C 0.562 178.312 177.584 0.276 0.000 1.124 112 A CA -0.788 51.374 52.037 0.208 0.000 0.766 112 A CB 0.961 20.102 19.000 0.236 0.000 1.328 112 A HN 1.169 nan 8.150 nan 0.000 0.424 113 T N -1.054 113.635 114.554 0.225 0.000 2.726 113 T HA 0.290 4.640 4.350 0.000 0.000 0.294 113 T C 1.297 176.141 174.700 0.241 0.000 1.013 113 T CA 0.153 62.404 62.100 0.252 0.000 0.996 113 T CB 0.311 69.275 68.868 0.161 0.000 1.016 113 T HN 0.641 nan 8.240 nan 0.000 0.529 114 I N 0.386 121.068 120.570 0.187 0.000 2.394 114 I HA -0.123 4.047 4.170 0.000 0.000 0.251 114 I C 2.054 178.181 176.117 0.016 0.000 1.136 114 I CA 1.113 62.349 61.300 -0.106 0.000 1.425 114 I CB -0.164 37.818 38.000 -0.030 0.000 1.079 114 I HN 0.552 nan 8.210 nan 0.000 0.425 115 V N 0.992 120.952 119.914 0.076 0.000 2.270 115 V HA -0.262 3.858 4.120 0.000 0.000 0.245 115 V C 2.260 178.397 176.094 0.072 0.000 1.043 115 V CA 2.014 64.356 62.300 0.070 0.000 1.014 115 V CB -0.711 31.151 31.823 0.065 0.000 0.645 115 V HN 0.421 nan 8.190 nan 0.000 0.447 116 E N -0.422 119.832 120.200 0.089 0.000 2.077 116 E HA -0.243 4.107 4.350 0.000 0.000 0.193 116 E C 1.987 178.634 176.600 0.079 0.000 0.989 116 E CA 1.638 58.084 56.400 0.076 0.000 0.800 116 E CB -0.271 29.485 29.700 0.093 0.000 0.746 116 E HN 0.634 nan 8.360 nan 0.000 0.452 117 F N 1.231 121.157 119.950 -0.040 0.000 2.102 117 F HA -0.199 4.328 4.527 0.000 0.000 0.298 117 F C 1.831 177.656 175.800 0.041 0.000 1.105 117 F CA 1.350 59.327 58.000 -0.039 0.000 1.239 117 F CB -0.098 38.740 39.000 -0.270 0.000 0.991 117 F HN -0.083 nan 8.300 nan 0.000 0.474 118 L N 0.283 121.550 121.223 0.072 0.000 2.027 118 L HA -0.238 4.103 4.340 0.000 0.000 0.206 118 L C 2.135 178.994 176.870 -0.018 0.000 1.074 118 L CA 1.938 56.792 54.840 0.024 0.000 0.745 118 L CB -0.968 41.145 42.059 0.091 0.000 0.898 118 L HN 0.196 nan 8.230 nan 0.000 0.433 119 N N -0.590 118.101 118.700 -0.016 0.000 2.205 119 N HA -0.232 4.508 4.740 0.000 0.000 0.186 119 N C 1.911 177.376 175.510 -0.076 0.000 1.015 119 N CA 0.660 53.694 53.050 -0.026 0.000 0.862 119 N CB 0.017 38.496 38.487 -0.012 0.000 0.986 119 N HN 0.121 nan 8.380 nan 0.000 0.429 120 R N 0.218 120.613 120.500 -0.174 0.000 2.066 120 R HA -0.067 4.273 4.340 0.000 0.000 0.232 120 R C 1.232 177.310 176.300 -0.370 0.000 1.131 120 R CA 1.503 57.406 56.100 -0.329 0.000 0.955 120 R CB -0.528 29.464 30.300 -0.513 0.000 0.851 120 R HN 0.335 nan 8.270 nan 0.000 0.432 121 W N -0.430 120.750 121.300 -0.199 0.000 2.584 121 W HA 0.165 4.826 4.660 0.000 0.000 0.264 121 W C 1.742 178.269 176.519 0.013 0.000 1.264 121 W CA 0.004 57.270 57.345 -0.132 0.000 1.306 121 W CB -0.010 29.252 29.460 -0.329 0.000 1.110 121 W HN 0.058 nan 8.180 nan 0.000 0.606 122 I N -0.175 120.484 120.570 0.148 0.000 2.202 122 I HA -0.271 3.899 4.170 0.000 0.000 0.242 122 I C 2.317 178.484 176.117 0.083 0.000 1.091 122 I CA 1.427 62.790 61.300 0.106 0.000 1.368 122 I CB -0.812 37.219 38.000 0.052 0.000 1.058 122 I HN -0.171 nan 8.210 nan 0.000 0.410 123 T N 0.931 115.511 114.554 0.042 0.000 2.759 123 T HA -0.228 4.122 4.350 0.000 0.000 0.269 123 T C 1.632 176.357 174.700 0.041 0.000 1.042 123 T CA 1.512 63.621 62.100 0.015 0.000 1.140 123 T CB -0.443 68.412 68.868 -0.022 0.000 0.864 123 T HN 0.280 nan 8.240 nan 0.000 0.455 124 F N 1.529 121.453 119.950 -0.044 0.000 2.051 124 F HA -0.183 4.344 4.527 0.000 0.000 0.296 124 F C 2.513 178.340 175.800 0.046 0.000 1.122 124 F CA 0.981 58.982 58.000 0.003 0.000 1.201 124 F CB -0.861 38.189 39.000 0.084 0.000 0.978 124 F HN 0.151 nan 8.300 nan 0.000 0.472 125 C N 0.649 120.037 119.300 0.147 0.000 2.398 125 C HA -0.238 4.223 4.460 0.000 0.000 0.276 125 C C 2.700 177.629 174.990 -0.102 0.000 1.222 125 C CA 1.498 60.524 59.018 0.013 0.000 1.746 125 C CB -1.499 26.323 27.740 0.136 0.000 2.039 125 C HN 0.590 nan 8.230 nan 0.000 0.470 126 Q N 0.095 119.859 119.800 -0.058 0.000 2.170 126 Q HA -0.175 4.165 4.340 0.000 0.000 0.203 126 Q C 2.452 178.386 176.000 -0.110 0.000 0.976 126 Q CA 1.766 57.528 55.803 -0.068 0.000 0.858 126 Q CB -0.279 28.436 28.738 -0.038 0.000 0.907 126 Q HN 0.713 nan 8.270 nan 0.000 0.433 127 S N 0.082 115.687 115.700 -0.158 0.000 2.387 127 S HA -0.077 4.393 4.470 0.000 0.000 0.226 127 S C 1.851 176.319 174.600 -0.221 0.000 1.026 127 S CA 0.628 58.722 58.200 -0.176 0.000 0.972 127 S CB 0.006 63.096 63.200 -0.185 0.000 0.814 127 S HN 0.258 nan 8.310 nan 0.000 0.477 128 I N 1.545 121.914 120.570 -0.335 0.000 2.286 128 I HA -0.082 4.088 4.170 0.000 0.000 0.245 128 I C 2.264 178.277 176.117 -0.173 0.000 1.104 128 I CA 1.088 62.208 61.300 -0.299 0.000 1.397 128 I CB -1.278 36.471 38.000 -0.418 0.000 1.072 128 I HN 0.337 nan 8.210 nan 0.000 0.417 129 I N 0.903 121.386 120.570 -0.145 0.000 2.264 129 I HA -0.285 3.885 4.170 0.000 0.000 0.248 129 I C 2.565 178.633 176.117 -0.082 0.000 1.111 129 I CA 1.246 62.489 61.300 -0.095 0.000 1.382 129 I CB -0.250 37.704 38.000 -0.077 0.000 1.060 129 I HN 0.137 nan 8.210 nan 0.000 0.418 130 S N -0.149 115.498 115.700 -0.087 0.000 2.419 130 S HA -0.145 4.326 4.470 0.000 0.000 0.233 130 S C 1.895 176.456 174.600 -0.066 0.000 1.016 130 S CA 1.828 59.986 58.200 -0.070 0.000 0.974 130 S CB -0.420 62.739 63.200 -0.069 0.000 0.786 130 S HN 0.640 nan 8.310 nan 0.000 0.492 131 T N -0.100 114.407 114.554 -0.079 0.000 3.107 131 T HA 0.485 4.835 4.350 0.000 0.000 0.249 131 T C 0.191 174.855 174.700 -0.060 0.000 1.096 131 T CA -0.244 61.815 62.100 -0.069 0.000 1.012 131 T CB -0.531 68.289 68.868 -0.081 0.000 0.977 131 T HN 0.299 nan 8.240 nan 0.000 0.527 132 L N 0.000 121.187 121.223 -0.059 0.000 2.949 132 L HA 0.000 4.340 4.340 0.000 0.000 0.249 132 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 132 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502