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 2zp3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHNN DATA SEQUENCE cYKQAKKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDK KNc 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.752 177.584 0.280 0.000 1.274 1 A CA 0.000 52.103 52.037 0.111 0.000 0.836 1 A CB 0.000 19.051 19.000 0.085 0.000 0.831 2 L N 0.837 122.328 121.223 0.447 0.000 2.043 2 L HA -0.140 4.214 4.340 0.023 0.000 0.212 2 L C 2.074 179.168 176.870 0.374 0.000 1.075 2 L CA 3.191 58.342 54.840 0.517 0.000 0.752 2 L CB -0.434 41.873 42.059 0.414 0.000 0.891 2 L HN 0.889 nan 8.230 nan 0.000 0.432 3 W N 0.140 121.533 121.300 0.155 0.000 2.342 3 W HA -0.290 4.378 4.660 0.014 0.000 0.297 3 W C 2.107 178.700 176.519 0.123 0.000 1.213 3 W CA 1.963 59.374 57.345 0.110 0.000 1.251 3 W CB -0.239 29.262 29.460 0.069 0.000 1.136 3 W HN 0.324 nan 8.180 nan 0.000 0.526 4 Q N -0.569 119.356 119.800 0.210 0.000 2.083 4 Q HA -0.164 4.190 4.340 0.023 0.000 0.198 4 Q C 2.151 178.186 176.000 0.058 0.000 0.969 4 Q CA 1.861 57.728 55.803 0.108 0.000 0.838 4 Q CB -1.108 27.495 28.738 -0.225 0.000 0.900 4 Q HN 0.160 nan 8.270 nan 0.000 0.436 5 F N 1.775 121.725 119.950 0.000 0.000 2.126 5 F HA -0.230 4.308 4.527 0.018 0.000 0.299 5 F C 1.874 177.630 175.800 -0.073 0.000 1.096 5 F CA 1.668 59.666 58.000 -0.003 0.000 1.255 5 F CB -0.757 38.327 39.000 0.140 0.000 0.997 5 F HN 0.138 nan 8.300 nan 0.000 0.479 6 N N 0.182 118.846 118.700 -0.060 0.000 2.069 6 N HA -0.130 4.624 4.740 0.023 0.000 0.191 6 N C 2.146 177.529 175.510 -0.212 0.000 1.031 6 N CA 2.083 55.006 53.050 -0.212 0.000 0.852 6 N CB -0.983 37.374 38.487 -0.218 0.000 1.018 6 N HN 0.319 nan 8.380 nan 0.000 0.423 7 G N 0.061 108.741 108.800 -0.200 0.000 2.422 7 G HA2 -0.211 3.763 3.960 0.023 0.000 0.218 7 G HA3 -0.211 3.763 3.960 0.023 0.000 0.218 7 G C 1.563 176.474 174.900 0.018 0.000 1.146 7 G CA 0.749 45.804 45.100 -0.075 0.000 0.769 7 G HN 0.307 nan 8.290 nan 0.000 0.547 8 M N -0.030 119.531 119.600 -0.065 0.000 2.086 8 M HA 0.021 4.515 4.480 0.023 0.000 0.261 8 M C 2.585 178.832 176.300 -0.089 0.000 1.067 8 M CA 1.262 56.510 55.300 -0.088 0.000 1.116 8 M CB -0.350 32.164 32.600 -0.143 0.000 1.348 8 M HN 0.215 nan 8.290 nan 0.000 0.407 9 I N -0.050 120.412 120.570 -0.181 0.000 2.226 9 I HA -0.311 3.873 4.170 0.023 0.000 0.245 9 I C 2.316 178.382 176.117 -0.084 0.000 1.100 9 I CA 1.264 62.441 61.300 -0.204 0.000 1.374 9 I CB -0.558 37.248 38.000 -0.324 0.000 1.057 9 I HN 0.265 nan 8.210 nan 0.000 0.413 10 K N 0.102 120.462 120.400 -0.066 0.000 2.147 10 K HA -0.198 4.136 4.320 0.023 0.000 0.205 10 K C 2.269 178.865 176.600 -0.008 0.000 1.049 10 K CA 1.387 57.656 56.287 -0.030 0.000 0.936 10 K CB -0.597 31.875 32.500 -0.047 0.000 0.722 10 K HN 0.443 nan 8.250 nan 0.000 0.446 11 c N 1.772 120.376 118.600 0.007 0.000 2.429 11 c HA -0.068 4.516 4.570 0.023 0.000 0.277 11 c C 2.379 176.477 174.090 0.014 0.000 1.262 11 c CA 0.911 57.259 56.329 0.033 0.000 1.733 11 c CB -0.360 42.200 42.510 0.083 0.000 2.010 11 c HN 0.309 nan 8.230 nan 0.000 0.483 12 K N 0.185 120.581 120.400 -0.006 0.000 2.262 12 K HA 0.280 4.614 4.320 0.023 0.000 0.200 12 K C 0.469 177.071 176.600 0.003 0.000 1.049 12 K CA 0.859 57.141 56.287 -0.010 0.000 0.979 12 K CB 0.054 32.532 32.500 -0.036 0.000 0.773 12 K HN 0.541 nan 8.250 nan 0.000 0.474 13 I N 1.716 122.292 120.570 0.009 0.000 2.698 13 I HA 0.142 4.326 4.170 0.023 0.000 0.276 13 I C -2.115 174.012 176.117 0.017 0.000 1.166 13 I CA -1.687 59.631 61.300 0.029 0.000 1.101 13 I CB 1.849 39.898 38.000 0.081 0.000 1.305 13 I HN -0.234 nan 8.210 nan 0.000 0.526 14 P HA -0.202 nan 4.420 nan 0.000 0.217 14 P C 1.470 178.763 177.300 -0.012 0.000 1.148 14 P CA 1.379 64.478 63.100 -0.003 0.000 0.834 14 P CB 0.169 31.868 31.700 -0.002 0.000 0.783 15 S N -2.983 112.708 115.700 -0.016 0.000 2.603 15 S HA 0.101 4.585 4.470 0.023 0.000 0.220 15 S C 1.011 175.581 174.600 -0.049 0.000 0.967 15 S CA -0.218 57.962 58.200 -0.033 0.000 0.920 15 S CB -0.575 62.601 63.200 -0.041 0.000 0.773 15 S HN 0.037 nan 8.310 nan 0.000 0.529 16 S N 1.091 116.772 115.700 -0.031 0.000 2.654 16 S HA 0.427 4.911 4.470 0.023 0.000 0.283 16 S C -0.750 173.830 174.600 -0.033 0.000 1.180 16 S CA -0.552 57.623 58.200 -0.042 0.000 1.021 16 S CB 0.911 64.137 63.200 0.043 0.000 1.018 16 S HN 0.226 nan 8.310 nan 0.000 0.532 17 E N 3.214 123.380 120.200 -0.057 0.000 2.376 17 E HA 0.282 4.646 4.350 0.023 0.000 0.236 17 E C -1.997 174.587 176.600 -0.027 0.000 0.962 17 E CA -2.167 54.205 56.400 -0.047 0.000 0.768 17 E CB 1.321 30.988 29.700 -0.055 0.000 1.236 17 E HN 0.392 nan 8.360 nan 0.000 0.431 18 P HA -0.193 nan 4.420 nan 0.000 0.217 18 P C 1.274 178.629 177.300 0.093 0.000 1.158 18 P CA 1.140 64.338 63.100 0.165 0.000 0.887 18 P CB 0.261 31.974 31.700 0.021 0.000 0.792 19 L N -2.394 118.837 121.223 0.014 0.000 2.549 19 L HA -0.106 4.248 4.340 0.023 0.000 0.229 19 L C 2.079 178.957 176.870 0.014 0.000 1.158 19 L CA 0.838 55.690 54.840 0.019 0.000 0.842 19 L CB -0.490 41.577 42.059 0.012 0.000 0.952 19 L HN 0.062 nan 8.230 nan 0.000 0.452 20 L N -1.704 119.511 121.223 -0.013 0.000 2.435 20 L HA 0.062 4.416 4.340 0.023 0.000 0.195 20 L C 1.918 178.744 176.870 -0.074 0.000 1.072 20 L CA 0.166 54.986 54.840 -0.033 0.000 0.833 20 L CB -0.281 41.750 42.059 -0.046 0.000 1.081 20 L HN 0.059 nan 8.230 nan 0.000 0.485 21 D N 0.552 120.841 120.400 -0.185 0.000 2.144 21 D HA -0.126 4.528 4.640 0.023 0.000 0.200 21 D C 1.375 177.372 176.300 -0.504 0.000 0.978 21 D CA 1.651 55.398 54.000 -0.423 0.000 0.833 21 D CB 0.067 40.382 40.800 -0.809 0.000 0.961 21 D HN 0.230 nan 8.370 nan 0.000 0.470 22 F N -0.055 119.868 119.950 -0.044 0.000 2.647 22 F HA 0.219 4.758 4.527 0.020 0.000 0.300 22 F C 0.524 176.297 175.800 -0.046 0.000 1.106 22 F CA -0.724 57.194 58.000 -0.137 0.000 1.313 22 F CB -0.149 38.666 39.000 -0.308 0.000 1.007 22 F HN -0.272 nan 8.300 nan 0.000 0.536 23 N N 1.023 119.788 118.700 0.108 0.000 2.399 23 N HA 0.199 4.953 4.740 0.023 0.000 0.295 23 N C -0.101 175.471 175.510 0.103 0.000 1.048 23 N CA -0.296 52.816 53.050 0.103 0.000 0.886 23 N CB 0.567 39.092 38.487 0.062 0.000 1.185 23 N HN 0.206 nan 8.380 nan 0.000 0.487 24 N N 2.020 120.780 118.700 0.101 0.000 2.708 24 N HA -0.294 4.460 4.740 0.023 0.000 0.255 24 N C -1.780 173.795 175.510 0.108 0.000 1.046 24 N CA 0.288 53.384 53.050 0.076 0.000 0.715 24 N CB -0.777 37.734 38.487 0.040 0.000 0.895 24 N HN 0.520 nan 8.380 nan 0.000 0.545 25 Y N 0.852 121.146 120.300 -0.011 0.000 2.406 25 Y HA 0.520 5.082 4.550 0.020 0.000 0.340 25 Y C 0.671 176.550 175.900 -0.035 0.000 0.975 25 Y CA 0.916 58.991 58.100 -0.042 0.000 1.056 25 Y CB 1.480 39.892 38.460 -0.081 0.000 1.210 25 Y HN 0.424 nan 8.280 nan 0.000 0.448 26 G N 2.745 111.363 108.800 -0.303 0.000 2.575 26 G HA2 -0.315 3.659 3.960 0.023 0.000 0.267 26 G HA3 -0.315 3.659 3.960 0.023 0.000 0.267 26 G C 0.624 175.483 174.900 -0.069 0.000 1.264 26 G CA 0.012 44.999 45.100 -0.188 0.000 0.935 26 G HN 0.965 nan 8.290 nan 0.000 0.568 27 c N -1.303 117.280 118.600 -0.029 0.000 2.634 27 c HA 0.405 4.989 4.570 0.023 0.000 0.268 27 c C 1.940 175.848 174.090 -0.305 0.000 1.322 27 c CA 1.305 57.542 56.329 -0.153 0.000 1.737 27 c CB -1.031 41.370 42.510 -0.182 0.000 1.976 27 c HN 0.501 nan 8.230 nan 0.000 0.547 28 Y N -1.482 118.858 120.300 0.066 0.000 2.430 28 Y HA 0.243 4.807 4.550 0.024 0.000 0.254 28 Y C 1.408 177.392 175.900 0.140 0.000 1.088 28 Y CA -0.316 57.844 58.100 0.100 0.000 1.267 28 Y CB -0.201 38.319 38.460 0.100 0.000 1.204 28 Y HN 0.072 nan 8.280 nan 0.000 0.515 29 c N 2.531 121.297 118.600 0.277 0.000 2.459 29 c HA 0.655 5.239 4.570 0.023 0.000 0.358 29 c C 1.138 175.344 174.090 0.194 0.000 1.162 29 c CA 0.418 56.891 56.329 0.239 0.000 1.559 29 c CB -1.660 40.970 42.510 0.199 0.000 2.132 29 c HN 0.748 nan 8.230 nan 0.000 0.536 30 G N 2.406 111.325 108.800 0.199 0.000 2.339 30 G HA2 0.174 4.148 3.960 0.023 0.000 0.275 30 G HA3 0.174 4.148 3.960 0.023 0.000 0.275 30 G C -1.249 173.733 174.900 0.137 0.000 1.323 30 G CA -0.938 44.243 45.100 0.135 0.000 0.927 30 G HN 0.631 nan 8.290 nan 0.000 0.486 31 L N 1.554 122.823 121.223 0.076 0.000 2.410 31 L HA 0.499 4.853 4.340 0.023 0.000 0.273 31 L C 1.400 178.331 176.870 0.102 0.000 1.152 31 L CA 1.363 56.256 54.840 0.088 0.000 0.855 31 L CB 0.097 42.181 42.059 0.042 0.000 1.129 31 L HN 2.545 nan 8.230 nan 0.000 0.463 32 G N 3.152 112.043 108.800 0.152 0.000 2.601 32 G HA2 0.129 4.103 3.960 0.023 0.000 0.261 32 G HA3 0.129 4.103 3.960 0.023 0.000 0.261 32 G C 0.009 174.950 174.900 0.068 0.000 1.289 32 G CA -0.281 44.887 45.100 0.114 0.000 0.920 32 G HN 1.690 nan 8.290 nan 0.000 0.571 33 G N -2.498 106.275 108.800 -0.046 0.000 2.368 33 G HA2 0.722 4.696 3.960 0.023 0.000 0.303 33 G HA3 0.722 4.696 3.960 0.023 0.000 0.303 33 G C -0.572 174.077 174.900 -0.417 0.000 1.590 33 G CA 0.931 45.814 45.100 -0.361 0.000 0.938 33 G HN 2.834 nan 8.290 nan 0.000 0.675 34 S N -0.628 114.628 115.700 -0.741 0.000 2.595 34 S HA 1.025 5.509 4.470 0.023 0.000 0.270 34 S C 0.427 174.878 174.600 -0.248 0.000 1.145 34 S CA 0.422 58.444 58.200 -0.296 0.000 0.825 34 S CB 1.340 64.466 63.200 -0.124 0.000 1.107 34 S HN 3.069 nan 8.310 nan 0.000 0.461 35 G N 0.638 109.461 108.800 0.037 0.000 2.660 35 G HA2 0.071 4.045 3.960 0.023 0.000 0.215 35 G HA3 0.071 4.045 3.960 0.023 0.000 0.215 35 G C -0.440 174.603 174.900 0.238 0.000 1.345 35 G CA -0.331 44.820 45.100 0.084 0.000 0.877 35 G HN 1.547 nan 8.290 nan 0.000 0.549 36 T N 3.377 118.024 114.554 0.155 0.000 2.767 36 T HA 0.582 4.946 4.350 0.023 0.000 0.288 36 T C -2.148 172.652 174.700 0.166 0.000 0.963 36 T CA -0.426 61.760 62.100 0.144 0.000 1.019 36 T CB 1.541 70.447 68.868 0.063 0.000 0.923 36 T HN 0.518 nan 8.240 nan 0.000 0.468 37 P HA 0.004 nan 4.420 nan 0.000 0.264 37 P C 1.154 178.466 177.300 0.020 0.000 1.183 37 P CA -0.213 62.965 63.100 0.129 0.000 0.763 37 P CB 0.439 32.150 31.700 0.019 0.000 0.807 38 V N -0.519 119.351 119.914 -0.072 0.000 2.951 38 V HA 0.044 4.178 4.120 0.023 0.000 0.255 38 V C 0.459 176.465 176.094 -0.146 0.000 1.088 38 V CA 1.426 63.587 62.300 -0.232 0.000 1.109 38 V CB -1.035 30.379 31.823 -0.681 0.000 0.724 38 V HN 0.606 nan 8.190 nan 0.000 0.471 39 D N -2.662 117.712 120.400 -0.042 0.000 2.768 39 D HA 0.178 4.832 4.640 0.023 0.000 0.327 39 D C 0.121 176.466 176.300 0.074 0.000 1.302 39 D CA -0.215 53.822 54.000 0.062 0.000 0.897 39 D CB 0.152 41.052 40.800 0.167 0.000 1.420 39 D HN -0.127 nan 8.370 nan 0.000 0.494 40 D N -0.535 119.913 120.400 0.081 0.000 2.178 40 D HA -0.086 4.568 4.640 0.023 0.000 0.201 40 D C 1.832 178.177 176.300 0.075 0.000 0.980 40 D CA 0.762 54.802 54.000 0.067 0.000 0.842 40 D CB 0.099 40.937 40.800 0.063 0.000 0.948 40 D HN 0.238 nan 8.370 nan 0.000 0.472 41 L N 1.316 122.585 121.223 0.077 0.000 2.027 41 L HA -0.127 4.227 4.340 0.023 0.000 0.206 41 L C 1.679 178.569 176.870 0.034 0.000 1.074 41 L CA 1.813 56.654 54.840 0.002 0.000 0.745 41 L CB -0.713 41.245 42.059 -0.169 0.000 0.898 41 L HN -0.205 nan 8.230 nan 0.000 0.433 42 D N -0.546 119.937 120.400 0.139 0.000 2.149 42 D HA -0.244 4.410 4.640 0.023 0.000 0.198 42 D C 2.398 178.764 176.300 0.110 0.000 0.990 42 D CA 1.123 55.235 54.000 0.186 0.000 0.839 42 D CB -0.016 40.891 40.800 0.177 0.000 0.948 42 D HN 0.315 nan 8.370 nan 0.000 0.460 43 R N -0.644 119.888 120.500 0.053 0.000 2.092 43 R HA -0.069 4.285 4.340 0.023 0.000 0.231 43 R C 2.269 178.581 176.300 0.019 0.000 1.119 43 R CA 1.270 57.361 56.100 -0.015 0.000 0.970 43 R CB -0.425 29.872 30.300 -0.006 0.000 0.864 43 R HN 0.231 nan 8.270 nan 0.000 0.440 44 c N -0.396 118.266 118.600 0.103 0.000 2.413 44 c HA -0.137 4.447 4.570 0.023 0.000 0.276 44 c C 2.821 177.056 174.090 0.242 0.000 1.248 44 c CA 0.544 56.983 56.329 0.184 0.000 1.742 44 c CB -0.916 41.816 42.510 0.371 0.000 2.017 44 c HN 0.683 nan 8.230 nan 0.000 0.481 45 c N -0.279 118.486 118.600 0.276 0.000 2.440 45 c HA -0.128 4.456 4.570 0.023 0.000 0.278 45 c C 2.756 176.960 174.090 0.190 0.000 1.295 45 c CA 1.038 57.555 56.329 0.312 0.000 1.738 45 c CB -1.551 41.147 42.510 0.314 0.000 1.987 45 c HN 0.695 nan 8.230 nan 0.000 0.492 46 Q N 0.671 120.446 119.800 -0.043 0.000 2.079 46 Q HA -0.184 4.170 4.340 0.023 0.000 0.200 46 Q C 2.028 177.939 176.000 -0.149 0.000 0.974 46 Q CA 2.012 57.581 55.803 -0.389 0.000 0.840 46 Q CB -0.178 28.034 28.738 -0.877 0.000 0.898 46 Q HN 0.605 nan 8.270 nan 0.000 0.430 47 T N 0.345 114.855 114.554 -0.073 0.000 2.746 47 T HA -0.196 4.168 4.350 0.023 0.000 0.267 47 T C 1.562 176.250 174.700 -0.019 0.000 1.039 47 T CA 1.366 63.442 62.100 -0.041 0.000 1.142 47 T CB -0.453 68.400 68.868 -0.026 0.000 0.866 47 T HN 0.466 nan 8.240 nan 0.000 0.444 48 H N 1.254 120.269 119.070 -0.091 0.000 2.353 48 H HA -0.055 4.514 4.556 0.020 0.000 0.300 48 H C 2.376 177.576 175.328 -0.214 0.000 1.090 48 H CA 1.678 57.611 56.048 -0.193 0.000 1.327 48 H CB -0.274 29.372 29.762 -0.194 0.000 1.383 48 H HN 0.482 nan 8.280 nan 0.000 0.508 49 N N -0.139 118.531 118.700 -0.049 0.000 2.084 49 N HA -0.164 4.590 4.740 0.023 0.000 0.190 49 N C 1.561 177.071 175.510 -0.000 0.000 1.030 49 N CA 0.997 54.041 53.050 -0.009 0.000 0.849 49 N CB 0.070 38.669 38.487 0.186 0.000 1.012 49 N HN 0.266 nan 8.380 nan 0.000 0.423 50 N N 0.675 119.373 118.700 -0.003 0.000 2.223 50 N HA -0.144 4.610 4.740 0.023 0.000 0.185 50 N C 1.787 177.320 175.510 0.038 0.000 1.016 50 N CA 0.639 53.699 53.050 0.018 0.000 0.863 50 N CB -0.912 37.572 38.487 -0.005 0.000 0.983 50 N HN 0.389 nan 8.380 nan 0.000 0.429 51 c N 0.274 118.873 118.600 -0.002 0.000 2.446 51 c HA -0.080 4.504 4.570 0.023 0.000 0.277 51 c C 2.414 176.637 174.090 0.221 0.000 1.275 51 c CA 0.273 56.642 56.329 0.067 0.000 1.727 51 c CB -1.308 41.144 42.510 -0.097 0.000 2.010 51 c HN 0.351 nan 8.230 nan 0.000 0.486 52 Y N 1.439 121.639 120.300 -0.167 0.000 2.242 52 Y HA -0.059 4.502 4.550 0.018 0.000 0.291 52 Y C 2.564 178.426 175.900 -0.063 0.000 1.137 52 Y CA 1.247 59.254 58.100 -0.156 0.000 1.181 52 Y CB -0.603 37.697 38.460 -0.268 0.000 0.989 52 Y HN 0.395 nan 8.280 nan 0.000 0.527 53 K N -0.419 120.057 120.400 0.127 0.000 2.097 53 K HA -0.219 4.115 4.320 0.023 0.000 0.205 53 K C 2.063 178.671 176.600 0.012 0.000 1.050 53 K CA 1.383 57.707 56.287 0.062 0.000 0.938 53 K CB -0.118 32.420 32.500 0.063 0.000 0.718 53 K HN 0.210 nan 8.250 nan 0.000 0.442 54 Q N 1.028 120.848 119.800 0.033 0.000 2.119 54 Q HA -0.051 4.303 4.340 0.023 0.000 0.201 54 Q C 1.800 177.662 176.000 -0.230 0.000 0.972 54 Q CA 1.737 57.516 55.803 -0.041 0.000 0.847 54 Q CB -0.260 28.522 28.738 0.073 0.000 0.903 54 Q HN 0.263 nan 8.270 nan 0.000 0.433 55 A N 0.914 123.622 122.820 -0.187 0.000 1.865 55 A HA -0.227 4.107 4.320 0.023 0.000 0.217 55 A C 1.956 179.376 177.584 -0.273 0.000 1.191 55 A CA 1.882 53.687 52.037 -0.387 0.000 0.623 55 A CB -0.575 18.389 19.000 -0.060 0.000 0.826 55 A HN 0.422 nan 8.150 nan 0.000 0.444 56 K N -0.248 120.057 120.400 -0.159 0.000 2.281 56 K HA -0.137 4.196 4.320 0.023 0.000 0.203 56 K C 1.510 178.042 176.600 -0.114 0.000 1.046 56 K CA 1.446 57.661 56.287 -0.119 0.000 0.938 56 K CB -0.139 32.321 32.500 -0.068 0.000 0.737 56 K HN 0.455 nan 8.250 nan 0.000 0.458 57 K N 0.242 120.561 120.400 -0.135 0.000 2.393 57 K HA 0.060 4.394 4.320 0.023 0.000 0.193 57 K C -0.118 176.394 176.600 -0.147 0.000 1.026 57 K CA -0.106 56.111 56.287 -0.117 0.000 1.064 57 K CB 0.238 32.680 32.500 -0.096 0.000 0.833 57 K HN -0.066 nan 8.250 nan 0.000 0.521 58 L N 1.784 122.879 121.223 -0.214 0.000 2.380 58 L HA 0.005 4.359 4.340 0.023 0.000 0.273 58 L C 0.849 177.632 176.870 -0.145 0.000 1.138 58 L CA 0.638 55.346 54.840 -0.220 0.000 0.832 58 L CB 0.926 42.776 42.059 -0.348 0.000 1.124 58 L HN 0.007 nan 8.230 nan 0.000 0.454 59 D N 0.149 120.483 120.400 -0.111 0.000 2.149 59 D HA -0.219 4.435 4.640 0.023 0.000 0.194 59 D C 1.977 178.234 176.300 -0.072 0.000 1.001 59 D CA 1.888 55.841 54.000 -0.077 0.000 0.849 59 D CB 0.115 40.879 40.800 -0.061 0.000 0.939 59 D HN 0.730 nan 8.370 nan 0.000 0.449 60 S N -0.966 114.686 115.700 -0.081 0.000 2.419 60 S HA -0.146 4.338 4.470 0.023 0.000 0.233 60 S C 2.098 176.660 174.600 -0.064 0.000 1.016 60 S CA 0.746 58.908 58.200 -0.063 0.000 0.974 60 S CB -0.598 62.567 63.200 -0.059 0.000 0.786 60 S HN 0.344 nan 8.310 nan 0.000 0.492 61 c N 1.544 120.089 118.600 -0.091 0.000 2.512 61 c HA 0.288 4.872 4.570 0.023 0.000 0.276 61 c C 2.462 176.512 174.090 -0.067 0.000 1.368 61 c CA -0.083 56.195 56.329 -0.086 0.000 1.755 61 c CB -0.777 41.658 42.510 -0.126 0.000 2.008 61 c HN 0.607 nan 8.230 nan 0.000 0.511 62 K N 0.819 121.180 120.400 -0.064 0.000 2.442 62 K HA -0.039 4.295 4.320 0.023 0.000 0.198 62 K C 1.540 178.119 176.600 -0.034 0.000 1.042 62 K CA 0.757 57.015 56.287 -0.048 0.000 0.958 62 K CB -0.046 32.426 32.500 -0.047 0.000 0.766 62 K HN 0.357 nan 8.250 nan 0.000 0.474 63 V N 1.561 121.455 119.914 -0.032 0.000 2.871 63 V HA -0.068 4.066 4.120 0.023 0.000 0.256 63 V C 0.554 176.638 176.094 -0.017 0.000 1.082 63 V CA 0.704 62.991 62.300 -0.022 0.000 1.105 63 V CB -0.562 31.249 31.823 -0.020 0.000 0.713 63 V HN 0.206 nan 8.190 nan 0.000 0.473 64 L N -2.360 118.851 121.223 -0.019 0.000 2.307 64 L HA 0.565 4.919 4.340 0.023 0.000 0.284 64 L C 0.467 177.330 176.870 -0.011 0.000 1.023 64 L CA 0.120 54.953 54.840 -0.012 0.000 0.810 64 L CB 1.128 43.181 42.059 -0.009 0.000 1.231 64 L HN -0.203 nan 8.230 nan 0.000 0.423 65 V N 1.059 120.971 119.914 -0.004 0.000 3.611 65 V HA 0.118 4.252 4.120 0.023 0.000 0.281 65 V C -0.437 175.661 176.094 0.007 0.000 1.247 65 V CA 0.571 62.871 62.300 0.001 0.000 1.198 65 V CB -1.219 30.606 31.823 0.004 0.000 0.977 65 V HN 0.934 nan 8.190 nan 0.000 0.445 66 D N 0.991 121.393 120.400 0.004 0.000 2.256 66 D HA 0.324 4.978 4.640 0.023 0.000 0.240 66 D C -0.084 176.217 176.300 0.002 0.000 1.062 66 D CA -0.292 53.716 54.000 0.013 0.000 0.832 66 D CB 0.976 41.785 40.800 0.015 0.000 1.135 66 D HN 0.581 nan 8.370 nan 0.000 0.484 67 N N 1.519 120.232 118.700 0.023 0.000 2.444 67 N HA 0.182 4.936 4.740 0.023 0.000 0.255 67 N C -2.108 173.378 175.510 -0.040 0.000 1.255 67 N CA -1.137 51.917 53.050 0.008 0.000 0.933 67 N CB 0.360 38.896 38.487 0.082 0.000 1.143 67 N HN 0.019 nan 8.380 nan 0.000 0.453 68 P HA -0.197 nan 4.420 nan 0.000 0.218 68 P C 0.283 177.433 177.300 -0.250 0.000 1.150 68 P CA 1.438 64.264 63.100 -0.457 0.000 0.841 68 P CB -0.108 30.879 31.700 -1.189 0.000 0.784 69 Y N -1.314 119.035 120.300 0.082 0.000 2.544 69 Y HA -0.002 4.570 4.550 0.036 0.000 0.286 69 Y C 1.984 177.965 175.900 0.134 0.000 1.141 69 Y CA 1.314 59.529 58.100 0.192 0.000 1.299 69 Y CB -0.934 37.670 38.460 0.240 0.000 1.030 69 Y HN 0.099 nan 8.280 nan 0.000 0.543 70 T N -4.501 110.173 114.554 0.201 0.000 3.003 70 T HA 0.130 4.494 4.350 0.023 0.000 0.261 70 T C 0.416 175.160 174.700 0.073 0.000 1.003 70 T CA -0.301 61.879 62.100 0.134 0.000 0.917 70 T CB -0.230 68.703 68.868 0.108 0.000 1.084 70 T HN -0.049 nan 8.240 nan 0.000 0.522 71 N N 3.357 122.087 118.700 0.051 0.000 2.402 71 N HA 0.144 4.898 4.740 0.023 0.000 0.252 71 N C -0.895 174.635 175.510 0.033 0.000 1.118 71 N CA -0.236 52.834 53.050 0.033 0.000 0.945 71 N CB -0.051 38.444 38.487 0.013 0.000 1.147 71 N HN 0.239 nan 8.380 nan 0.000 0.495 72 N N 2.825 121.532 118.700 0.013 0.000 2.520 72 N HA 0.088 4.842 4.740 0.023 0.000 0.273 72 N C -0.528 175.004 175.510 0.036 0.000 1.155 72 N CA 0.245 53.270 53.050 -0.041 0.000 0.967 72 N CB 0.601 39.077 38.487 -0.018 0.000 1.092 72 N HN 0.551 nan 8.380 nan 0.000 0.457 73 Y N -1.591 118.782 120.300 0.122 0.000 2.665 73 Y HA 0.638 5.203 4.550 0.025 0.000 0.336 73 Y C -0.179 175.826 175.900 0.174 0.000 1.085 73 Y CA -1.531 56.637 58.100 0.113 0.000 1.096 73 Y CB 0.651 39.163 38.460 0.086 0.000 1.301 73 Y HN 0.284 nan 8.280 nan 0.000 0.493 74 S N 1.083 117.071 115.700 0.481 0.000 2.472 74 S HA 0.775 5.259 4.470 0.023 0.000 0.303 74 S C -1.495 173.385 174.600 0.468 0.000 1.099 74 S CA -0.329 58.091 58.200 0.366 0.000 1.077 74 S CB 0.231 63.540 63.200 0.182 0.000 1.031 74 S HN 0.942 nan 8.310 nan 0.000 0.487 75 Y N 0.926 121.369 120.300 0.238 0.000 2.725 75 Y HA 0.772 5.335 4.550 0.022 0.000 0.333 75 Y C -1.032 174.943 175.900 0.126 0.000 1.242 75 Y CA -0.889 57.318 58.100 0.178 0.000 1.059 75 Y CB 0.723 39.329 38.460 0.243 0.000 1.306 75 Y HN 0.656 nan 8.280 nan 0.000 0.454 76 S N 0.730 116.364 115.700 -0.110 0.000 2.569 76 S HA 0.683 5.167 4.470 0.023 0.000 0.280 76 S C -1.610 172.996 174.600 0.010 0.000 1.111 76 S CA -0.636 57.428 58.200 -0.227 0.000 0.887 76 S CB 1.393 64.545 63.200 -0.079 0.000 1.095 76 S HN 1.396 nan 8.310 nan 0.000 0.476 77 c N 2.100 120.686 118.600 -0.023 0.000 2.379 77 c HA 0.891 5.475 4.570 0.023 0.000 0.323 77 c C -0.272 173.835 174.090 0.029 0.000 1.262 77 c CA 0.107 56.486 56.329 0.084 0.000 1.581 77 c CB 0.479 43.060 42.510 0.119 0.000 2.221 77 c HN 1.013 nan 8.230 nan 0.000 0.497 78 S N 4.333 120.054 115.700 0.035 0.000 2.649 78 S HA 0.407 4.891 4.470 0.023 0.000 0.274 78 S C -0.298 174.314 174.600 0.020 0.000 1.176 78 S CA -0.157 58.054 58.200 0.019 0.000 0.988 78 S CB 0.478 63.685 63.200 0.013 0.000 1.071 78 S HN 1.321 nan 8.310 nan 0.000 0.478 79 N N 3.721 122.430 118.700 0.015 0.000 2.735 79 N HA -0.217 4.537 4.740 0.023 0.000 0.248 79 N C -0.261 175.258 175.510 0.016 0.000 1.083 79 N CA 1.551 54.609 53.050 0.013 0.000 0.703 79 N CB -1.935 36.558 38.487 0.010 0.000 1.005 79 N HN 0.885 nan 8.380 nan 0.000 0.550 80 N N -1.551 117.162 118.700 0.021 0.000 2.725 80 N HA -0.229 4.525 4.740 0.023 0.000 0.249 80 N C -1.381 174.144 175.510 0.025 0.000 1.103 80 N CA 1.517 54.581 53.050 0.023 0.000 0.707 80 N CB -0.710 37.785 38.487 0.014 0.000 1.043 80 N HN 0.721 nan 8.380 nan 0.000 0.553 81 E N 0.173 120.393 120.200 0.033 0.000 2.210 81 E HA 0.470 4.834 4.350 0.023 0.000 0.266 81 E C -0.216 176.421 176.600 0.061 0.000 0.883 81 E CA -0.764 55.656 56.400 0.032 0.000 0.761 81 E CB 1.852 31.565 29.700 0.022 0.000 1.156 81 E HN 0.158 nan 8.360 nan 0.000 0.412 82 I N 2.028 122.635 120.570 0.062 0.000 2.365 82 I HA 0.222 4.406 4.170 0.023 0.000 0.291 82 I C -0.198 175.974 176.117 0.091 0.000 1.004 82 I CA -0.134 61.234 61.300 0.114 0.000 1.311 82 I CB 1.403 39.439 38.000 0.061 0.000 1.401 82 I HN 0.348 nan 8.210 nan 0.000 0.491 83 T N 4.841 119.481 114.554 0.145 0.000 2.890 83 T HA 0.264 4.628 4.350 0.023 0.000 0.295 83 T C -0.516 174.262 174.700 0.131 0.000 0.993 83 T CA -0.356 61.800 62.100 0.093 0.000 0.979 83 T CB 0.841 69.748 68.868 0.064 0.000 0.967 83 T HN 0.497 nan 8.240 nan 0.000 0.441 84 c N 2.809 121.448 118.600 0.064 0.000 2.514 84 c HA 0.548 5.131 4.570 0.023 0.000 0.392 84 c C 1.436 175.559 174.090 0.055 0.000 1.294 84 c CA -0.372 55.989 56.329 0.053 0.000 1.957 84 c CB 0.175 42.644 42.510 -0.068 0.000 2.541 84 c HN 0.924 nan 8.230 nan 0.000 0.569 85 S N 1.711 117.464 115.700 0.089 0.000 2.564 85 S HA 0.113 4.597 4.470 0.023 0.000 0.278 85 S C 1.344 175.970 174.600 0.043 0.000 1.333 85 S CA -0.047 58.194 58.200 0.068 0.000 1.048 85 S CB 0.708 63.961 63.200 0.088 0.000 0.900 85 S HN 0.966 nan 8.310 nan 0.000 0.505 86 S N 3.130 118.849 115.700 0.031 0.000 2.474 86 S HA 0.020 4.504 4.470 0.023 0.000 0.235 86 S C 1.079 175.696 174.600 0.028 0.000 0.997 86 S CA 0.391 58.604 58.200 0.022 0.000 0.949 86 S CB -0.211 62.998 63.200 0.016 0.000 0.766 86 S HN 0.770 nan 8.310 nan 0.000 0.517 87 E N 1.696 121.918 120.200 0.037 0.000 2.482 87 E HA 0.156 4.520 4.350 0.023 0.000 0.196 87 E C -0.281 176.348 176.600 0.049 0.000 1.047 87 E CA 0.008 56.432 56.400 0.039 0.000 0.869 87 E CB -0.280 29.445 29.700 0.041 0.000 0.836 87 E HN 0.531 nan 8.360 nan 0.000 0.520 88 N N 2.348 121.083 118.700 0.057 0.000 2.513 88 N HA 0.033 4.787 4.740 0.023 0.000 0.268 88 N C 0.237 175.774 175.510 0.045 0.000 1.180 88 N CA 0.080 53.170 53.050 0.067 0.000 0.948 88 N CB 0.512 39.038 38.487 0.066 0.000 1.083 88 N HN -0.002 nan 8.380 nan 0.000 0.455 89 N N 0.514 119.241 118.700 0.046 0.000 2.379 89 N HA 0.151 4.905 4.740 0.023 0.000 0.260 89 N C 1.170 176.698 175.510 0.030 0.000 1.254 89 N CA -0.325 52.744 53.050 0.031 0.000 0.958 89 N CB 0.364 38.867 38.487 0.026 0.000 1.208 89 N HN 0.530 nan 8.380 nan 0.000 0.532 90 A N 0.439 123.271 122.820 0.021 0.000 1.894 90 A HA -0.271 4.063 4.320 0.023 0.000 0.220 90 A C 2.533 180.139 177.584 0.037 0.000 1.237 90 A CA 2.322 54.373 52.037 0.023 0.000 0.660 90 A CB -1.325 17.675 19.000 0.001 0.000 0.835 90 A HN 0.790 nan 8.150 nan 0.000 0.461 91 c N -0.824 117.784 118.600 0.013 0.000 2.436 91 c HA -0.093 4.491 4.570 0.023 0.000 0.277 91 c C 2.664 176.782 174.090 0.047 0.000 1.241 91 c CA 1.711 58.045 56.329 0.008 0.000 1.721 91 c CB -1.448 41.047 42.510 -0.024 0.000 2.043 91 c HN 0.706 nan 8.230 nan 0.000 0.472 92 E N 0.929 121.160 120.200 0.053 0.000 2.118 92 E HA -0.096 4.268 4.350 0.023 0.000 0.195 92 E C 2.312 178.917 176.600 0.008 0.000 0.992 92 E CA 1.634 58.087 56.400 0.088 0.000 0.804 92 E CB -0.369 29.415 29.700 0.139 0.000 0.741 92 E HN 0.745 nan 8.360 nan 0.000 0.458 93 A N 0.125 122.950 122.820 0.008 0.000 1.898 93 A HA -0.143 4.191 4.320 0.023 0.000 0.216 93 A C 2.039 179.574 177.584 -0.083 0.000 1.181 93 A CA 1.032 53.040 52.037 -0.049 0.000 0.620 93 A CB -0.703 18.296 19.000 -0.003 0.000 0.819 93 A HN 0.335 nan 8.150 nan 0.000 0.442 94 F N 0.605 120.476 119.950 -0.132 0.000 2.146 94 F HA -0.142 4.397 4.527 0.021 0.000 0.298 94 F C 1.985 177.674 175.800 -0.185 0.000 1.096 94 F CA 1.429 59.346 58.000 -0.138 0.000 1.275 94 F CB 0.014 38.946 39.000 -0.113 0.000 1.008 94 F HN 0.120 nan 8.300 nan 0.000 0.480 95 I N -0.388 120.168 120.570 -0.024 0.000 2.226 95 I HA -0.314 3.870 4.170 0.023 0.000 0.245 95 I C 2.879 178.772 176.117 -0.373 0.000 1.100 95 I CA 1.151 62.357 61.300 -0.156 0.000 1.374 95 I CB -1.889 36.045 38.000 -0.111 0.000 1.057 95 I HN 0.380 nan 8.210 nan 0.000 0.413 96 c N 1.285 119.494 118.600 -0.652 0.000 2.413 96 c HA -0.223 4.361 4.570 0.023 0.000 0.276 96 c C 2.761 176.517 174.090 -0.557 0.000 1.248 96 c CA 1.749 57.445 56.329 -1.055 0.000 1.742 96 c CB -1.343 40.608 42.510 -0.932 0.000 2.017 96 c HN 0.574 nan 8.230 nan 0.000 0.481 97 N N -0.422 118.017 118.700 -0.434 0.000 2.120 97 N HA -0.114 4.640 4.740 0.023 0.000 0.188 97 N C 1.738 177.030 175.510 -0.363 0.000 1.024 97 N CA 2.266 55.092 53.050 -0.372 0.000 0.852 97 N CB -0.515 37.726 38.487 -0.411 0.000 1.003 97 N HN 0.624 nan 8.380 nan 0.000 0.424 98 c N 0.322 118.680 118.600 -0.403 0.000 2.413 98 c HA -0.089 4.495 4.570 0.023 0.000 0.276 98 c C 2.141 176.109 174.090 -0.204 0.000 1.236 98 c CA 0.774 56.926 56.329 -0.294 0.000 1.735 98 c CB -1.068 41.322 42.510 -0.200 0.000 2.031 98 c HN 0.540 nan 8.230 nan 0.000 0.474 99 D N -0.058 120.187 120.400 -0.259 0.000 2.117 99 D HA -0.109 4.545 4.640 0.023 0.000 0.198 99 D C 2.269 178.437 176.300 -0.221 0.000 0.982 99 D CA 0.933 54.688 54.000 -0.408 0.000 0.828 99 D CB -0.538 40.080 40.800 -0.303 0.000 0.967 99 D HN 0.489 nan 8.370 nan 0.000 0.464 100 R N 0.645 121.014 120.500 -0.219 0.000 2.083 100 R HA -0.136 4.217 4.340 0.023 0.000 0.237 100 R C 1.750 177.946 176.300 -0.173 0.000 1.137 100 R CA 1.361 57.358 56.100 -0.173 0.000 0.951 100 R CB -0.008 30.191 30.300 -0.169 0.000 0.851 100 R HN 0.040 nan 8.270 nan 0.000 0.434 101 N N 0.491 119.078 118.700 -0.188 0.000 2.104 101 N HA -0.157 4.597 4.740 0.023 0.000 0.190 101 N C 1.557 176.938 175.510 -0.214 0.000 1.024 101 N CA 1.702 54.649 53.050 -0.172 0.000 0.853 101 N CB -0.448 37.942 38.487 -0.163 0.000 1.008 101 N HN 0.375 nan 8.380 nan 0.000 0.424 102 A N 0.711 123.365 122.820 -0.278 0.000 1.898 102 A HA 0.082 4.416 4.320 0.023 0.000 0.216 102 A C 2.341 179.374 177.584 -0.919 0.000 1.181 102 A CA 1.831 53.547 52.037 -0.535 0.000 0.620 102 A CB -0.883 17.772 19.000 -0.574 0.000 0.819 102 A HN 0.308 nan 8.150 nan 0.000 0.442 103 A N 0.075 122.566 122.820 -0.548 0.000 1.877 103 A HA -0.113 4.221 4.320 0.023 0.000 0.216 103 A C 2.127 179.520 177.584 -0.318 0.000 1.186 103 A CA 1.611 53.350 52.037 -0.498 0.000 0.620 103 A CB -0.638 18.232 19.000 -0.217 0.000 0.822 103 A HN 0.500 nan 8.150 nan 0.000 0.443 104 I N -1.054 119.387 120.570 -0.214 0.000 2.179 104 I HA -0.296 3.888 4.170 0.023 0.000 0.242 104 I C 2.700 178.767 176.117 -0.084 0.000 1.088 104 I CA 1.213 62.443 61.300 -0.117 0.000 1.357 104 I CB -0.497 37.448 38.000 -0.092 0.000 1.051 104 I HN 0.548 nan 8.210 nan 0.000 0.409 105 c N 1.009 119.541 118.600 -0.114 0.000 2.413 105 c HA -0.234 4.350 4.570 0.023 0.000 0.276 105 c C 2.858 177.019 174.090 0.119 0.000 1.236 105 c CA 0.780 57.102 56.329 -0.011 0.000 1.735 105 c CB -1.083 41.419 42.510 -0.014 0.000 2.031 105 c HN 0.436 nan 8.230 nan 0.000 0.474 106 F N 2.133 121.987 119.950 -0.160 0.000 2.120 106 F HA -0.108 4.431 4.527 0.020 0.000 0.300 106 F C 2.878 178.612 175.800 -0.110 0.000 1.095 106 F CA 1.829 59.687 58.000 -0.238 0.000 1.249 106 F CB -1.624 36.997 39.000 -0.632 0.000 0.995 106 F HN 0.430 nan 8.300 nan 0.000 0.480 107 S N -0.783 114.976 115.700 0.098 0.000 2.515 107 S HA -0.065 4.418 4.470 0.023 0.000 0.231 107 S C 1.410 176.050 174.600 0.066 0.000 0.987 107 S CA 0.521 58.763 58.200 0.070 0.000 0.936 107 S CB -0.235 62.978 63.200 0.023 0.000 0.766 107 S HN 0.256 nan 8.310 nan 0.000 0.528 108 K N 1.344 121.784 120.400 0.066 0.000 2.358 108 K HA 0.316 4.650 4.320 0.023 0.000 0.200 108 K C 0.468 177.107 176.600 0.066 0.000 1.030 108 K CA 0.171 56.489 56.287 0.053 0.000 1.097 108 K CB 1.014 33.534 32.500 0.033 0.000 0.862 108 K HN 0.534 nan 8.250 nan 0.000 0.534 109 V N -0.796 119.172 119.914 0.090 0.000 3.046 109 V HA 0.612 4.746 4.120 0.023 0.000 0.316 109 V C -2.800 173.362 176.094 0.112 0.000 1.104 109 V CA -2.611 59.744 62.300 0.091 0.000 1.006 109 V CB 1.372 33.250 31.823 0.092 0.000 1.058 109 V HN -0.164 nan 8.190 nan 0.000 0.440 110 P HA 0.301 nan 4.420 nan 0.000 0.272 110 P C -1.695 175.707 177.300 0.170 0.000 1.230 110 P CA 0.135 63.311 63.100 0.127 0.000 0.788 110 P CB 0.113 31.873 31.700 0.100 0.000 0.949 111 Y N 1.768 122.106 120.300 0.063 0.000 2.328 111 Y HA 0.346 4.909 4.550 0.021 0.000 0.333 111 Y C -0.462 175.510 175.900 0.119 0.000 0.958 111 Y CA -0.603 57.536 58.100 0.064 0.000 1.167 111 Y CB 0.885 39.334 38.460 -0.019 0.000 1.151 111 Y HN 0.252 nan 8.280 nan 0.000 0.470 112 N N 7.140 125.822 118.700 -0.030 0.000 2.546 112 N HA 0.150 4.904 4.740 0.023 0.000 0.238 112 N C 0.391 175.801 175.510 -0.166 0.000 0.984 112 N CA -0.313 52.706 53.050 -0.051 0.000 0.935 112 N CB 1.603 40.030 38.487 -0.101 0.000 1.122 112 N HN 0.765 nan 8.380 nan 0.000 0.510 113 K N 1.190 121.583 120.400 -0.011 0.000 2.218 113 K HA -0.189 4.145 4.320 0.023 0.000 0.205 113 K C 0.807 177.321 176.600 -0.143 0.000 1.046 113 K CA 1.390 57.688 56.287 0.018 0.000 0.933 113 K CB 0.247 32.805 32.500 0.097 0.000 0.728 113 K HN 0.422 nan 8.250 nan 0.000 0.454 114 E N -0.206 119.847 120.200 -0.245 0.000 2.267 114 E HA -0.160 4.204 4.350 0.023 0.000 0.197 114 E C 1.288 177.673 176.600 -0.358 0.000 0.998 114 E CA 0.973 57.189 56.400 -0.307 0.000 0.830 114 E CB -0.036 29.429 29.700 -0.391 0.000 0.751 114 E HN 0.361 nan 8.360 nan 0.000 0.491 115 H N -0.249 118.583 119.070 -0.396 0.000 2.539 115 H HA 0.183 4.752 4.556 0.023 0.000 0.269 115 H C 0.329 175.223 175.328 -0.723 0.000 0.980 115 H CA 0.127 55.805 56.048 -0.616 0.000 1.152 115 H CB 0.063 29.287 29.762 -0.897 0.000 1.407 115 H HN -0.089 nan 8.280 nan 0.000 0.564 116 K N 2.090 122.257 120.400 -0.388 0.000 2.368 116 K HA -0.003 4.331 4.320 0.023 0.000 0.282 116 K C 0.336 176.868 176.600 -0.114 0.000 1.035 116 K CA -0.045 56.131 56.287 -0.185 0.000 0.973 116 K CB 0.094 32.587 32.500 -0.012 0.000 0.957 116 K HN 0.112 nan 8.250 nan 0.000 0.474 117 N N 1.870 120.529 118.700 -0.069 0.000 2.738 117 N HA -0.249 4.505 4.740 0.023 0.000 0.249 117 N C -0.808 174.664 175.510 -0.064 0.000 1.047 117 N CA 0.478 53.500 53.050 -0.046 0.000 0.707 117 N CB -1.365 37.105 38.487 -0.029 0.000 0.937 117 N HN 0.438 nan 8.380 nan 0.000 0.545 118 L N 1.241 122.410 121.223 -0.090 0.000 2.490 118 L HA 0.103 4.457 4.340 0.023 0.000 0.274 118 L C 0.791 177.627 176.870 -0.058 0.000 1.201 118 L CA 0.193 54.985 54.840 -0.080 0.000 0.869 118 L CB 0.424 42.414 42.059 -0.114 0.000 1.123 118 L HN 0.098 nan 8.230 nan 0.000 0.484 119 D N 4.307 124.681 120.400 -0.044 0.000 2.479 119 D HA -0.077 4.576 4.640 0.023 0.000 0.257 119 D C 0.774 177.049 176.300 -0.043 0.000 1.230 119 D CA 0.197 54.175 54.000 -0.037 0.000 0.912 119 D CB 0.763 41.545 40.800 -0.029 0.000 1.130 119 D HN 0.459 nan 8.370 nan 0.000 0.515 120 K N 3.401 123.775 120.400 -0.044 0.000 2.442 120 K HA -0.164 4.170 4.320 0.023 0.000 0.199 120 K C 1.490 178.065 176.600 -0.043 0.000 1.044 120 K CA 0.583 56.840 56.287 -0.050 0.000 0.941 120 K CB 0.060 32.532 32.500 -0.048 0.000 0.759 120 K HN 0.538 nan 8.250 nan 0.000 0.472 121 K N 0.704 121.085 120.400 -0.032 0.000 2.286 121 K HA -0.118 4.215 4.320 0.023 0.000 0.203 121 K C 1.098 177.682 176.600 -0.027 0.000 1.045 121 K CA 0.879 57.150 56.287 -0.026 0.000 0.935 121 K CB -0.113 32.376 32.500 -0.020 0.000 0.737 121 K HN 0.187 nan 8.250 nan 0.000 0.460 122 N N 0.045 118.724 118.700 -0.034 0.000 2.270 122 N HA 0.037 4.791 4.740 0.023 0.000 0.198 122 N C 0.069 175.553 175.510 -0.042 0.000 1.117 122 N CA 0.212 53.241 53.050 -0.034 0.000 0.845 122 N CB 0.184 38.648 38.487 -0.039 0.000 0.980 122 N HN 0.107 nan 8.380 nan 0.000 0.486 123 c N 0.000 118.570 118.600 -0.050 0.000 2.653 123 c HA 0.000 4.584 4.570 0.023 0.000 0.325 123 c CA 0.000 56.292 56.329 -0.061 0.000 1.963 123 c CB 0.000 42.443 42.510 -0.112 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568