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 1mkv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN 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 0.000 177.617 177.584 0.054 0.000 1.274 1 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 1 A CB 0.000 18.910 19.000 -0.151 0.000 0.831 2 L N -0.136 121.151 121.223 0.107 0.000 2.081 2 L HA -0.140 4.200 4.340 0.000 0.000 0.212 2 L C 2.120 179.354 176.870 0.607 0.000 1.080 2 L CA 2.146 57.187 54.840 0.336 0.000 0.754 2 L CB -0.705 41.422 42.059 0.114 0.000 0.893 2 L HN 0.815 nan 8.230 nan 0.000 0.433 3 W N -1.341 120.036 121.300 0.128 0.000 2.595 3 W HA -0.155 4.505 4.660 0.000 0.000 0.257 3 W C 2.354 178.930 176.519 0.096 0.000 1.267 3 W CA -0.264 57.139 57.345 0.097 0.000 1.300 3 W CB 0.049 29.549 29.460 0.067 0.000 1.120 3 W HN 0.207 nan 8.180 nan 0.000 0.618 4 Q N -0.727 119.235 119.800 0.269 0.000 2.212 4 Q HA -0.121 4.219 4.340 0.000 0.000 0.199 4 Q C 2.002 178.102 176.000 0.168 0.000 0.950 4 Q CA 0.981 56.885 55.803 0.169 0.000 0.863 4 Q CB -0.552 28.031 28.738 -0.259 0.000 0.944 4 Q HN 0.146 nan 8.270 nan 0.000 0.465 5 F N 1.470 121.480 119.950 0.100 0.000 2.134 5 F HA -0.156 4.371 4.527 0.000 0.000 0.299 5 F C 1.815 177.653 175.800 0.063 0.000 1.097 5 F CA 1.470 59.516 58.000 0.075 0.000 1.264 5 F CB -0.628 38.479 39.000 0.178 0.000 1.001 5 F HN 0.114 nan 8.300 nan 0.000 0.479 6 N N 0.087 118.883 118.700 0.161 0.000 2.069 6 N HA -0.122 4.618 4.740 0.000 0.000 0.191 6 N C 2.150 177.664 175.510 0.006 0.000 1.031 6 N CA 1.952 55.009 53.050 0.012 0.000 0.852 6 N CB -0.879 37.648 38.487 0.068 0.000 1.018 6 N HN 0.315 nan 8.380 nan 0.000 0.423 7 G N -0.006 108.857 108.800 0.106 0.000 2.422 7 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 7 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 7 G C 1.528 176.510 174.900 0.136 0.000 1.146 7 G CA 0.616 45.816 45.100 0.166 0.000 0.769 7 G HN 0.286 nan 8.290 nan 0.000 0.547 8 M N -0.082 119.518 119.600 -0.001 0.000 2.117 8 M HA 0.034 4.514 4.480 0.000 0.000 0.262 8 M C 2.558 178.820 176.300 -0.064 0.000 1.065 8 M CA 1.252 56.505 55.300 -0.078 0.000 1.114 8 M CB -0.309 32.186 32.600 -0.175 0.000 1.361 8 M HN 0.220 nan 8.290 nan 0.000 0.408 9 I N -0.107 120.376 120.570 -0.145 0.000 2.315 9 I HA -0.289 3.881 4.170 0.000 0.000 0.248 9 I C 2.123 178.215 176.117 -0.042 0.000 1.117 9 I CA 1.296 62.493 61.300 -0.170 0.000 1.404 9 I CB -0.422 37.400 38.000 -0.298 0.000 1.071 9 I HN 0.245 nan 8.210 nan 0.000 0.419 10 K N -0.042 120.353 120.400 -0.009 0.000 2.211 10 K HA -0.171 4.149 4.320 0.000 0.000 0.203 10 K C 2.263 178.883 176.600 0.035 0.000 1.050 10 K CA 1.200 57.501 56.287 0.023 0.000 0.945 10 K CB -0.391 32.124 32.500 0.024 0.000 0.732 10 K HN 0.431 nan 8.250 nan 0.000 0.451 11 c N 1.518 120.148 118.600 0.049 0.000 2.446 11 c HA -0.047 4.523 4.570 0.000 0.000 0.277 11 c C 2.187 176.299 174.090 0.037 0.000 1.275 11 c CA 0.940 57.308 56.329 0.065 0.000 1.727 11 c CB -0.329 42.249 42.510 0.114 0.000 2.010 11 c HN 0.293 nan 8.230 nan 0.000 0.486 12 K N 0.581 120.991 120.400 0.017 0.000 2.186 12 K HA 0.281 4.601 4.320 0.000 0.000 0.202 12 K C 0.583 177.198 176.600 0.024 0.000 1.052 12 K CA 0.921 57.215 56.287 0.011 0.000 0.965 12 K CB -0.103 32.389 32.500 -0.013 0.000 0.746 12 K HN 0.550 nan 8.250 nan 0.000 0.457 13 I N 1.820 122.410 120.570 0.033 0.000 2.623 13 I HA 0.159 4.329 4.170 0.000 0.000 0.275 13 I C -2.115 174.024 176.117 0.036 0.000 1.108 13 I CA -1.755 59.574 61.300 0.048 0.000 1.120 13 I CB 1.867 39.927 38.000 0.100 0.000 1.249 13 I HN -0.231 nan 8.210 nan 0.000 0.500 14 P HA -0.152 nan 4.420 nan 0.000 0.221 14 P C 1.353 178.654 177.300 0.002 0.000 1.145 14 P CA 1.170 64.278 63.100 0.013 0.000 0.795 14 P CB 0.191 31.897 31.700 0.010 0.000 0.775 15 S N -3.230 112.468 115.700 -0.004 0.000 2.575 15 S HA 0.152 4.622 4.470 0.000 0.000 0.215 15 S C 0.914 175.493 174.600 -0.035 0.000 0.966 15 S CA -0.331 57.855 58.200 -0.022 0.000 0.911 15 S CB -0.499 62.682 63.200 -0.030 0.000 0.780 15 S HN -0.016 nan 8.310 nan 0.000 0.514 16 S N 1.400 117.092 115.700 -0.013 0.000 2.565 16 S HA 0.414 4.884 4.470 0.000 0.000 0.290 16 S C -0.748 173.847 174.600 -0.008 0.000 1.150 16 S CA -0.523 57.667 58.200 -0.017 0.000 1.058 16 S CB 0.823 64.065 63.200 0.071 0.000 1.032 16 S HN 0.256 nan 8.310 nan 0.000 0.510 17 E N 4.041 124.221 120.200 -0.033 0.000 2.267 17 E HA 0.260 4.610 4.350 0.000 0.000 0.241 17 E C -1.971 174.634 176.600 0.008 0.000 0.950 17 E CA -2.128 54.255 56.400 -0.029 0.000 0.776 17 E CB 1.288 30.957 29.700 -0.052 0.000 1.207 17 E HN 0.402 nan 8.360 nan 0.000 0.436 18 P HA -0.220 nan 4.420 nan 0.000 0.217 18 P C 1.551 178.966 177.300 0.190 0.000 1.158 18 P CA 0.965 64.212 63.100 0.245 0.000 0.887 18 P CB 0.346 32.105 31.700 0.100 0.000 0.792 19 L N -2.031 119.245 121.223 0.089 0.000 2.191 19 L HA -0.171 4.169 4.340 0.000 0.000 0.212 19 L C 1.831 178.753 176.870 0.086 0.000 1.103 19 L CA 1.289 56.193 54.840 0.107 0.000 0.769 19 L CB -0.371 41.717 42.059 0.049 0.000 0.908 19 L HN -0.042 nan 8.230 nan 0.000 0.438 20 L N -1.042 120.200 121.223 0.032 0.000 2.145 20 L HA -0.060 4.280 4.340 0.000 0.000 0.201 20 L C 2.127 178.980 176.870 -0.029 0.000 1.075 20 L CA 1.373 56.215 54.840 0.004 0.000 0.773 20 L CB -1.080 40.963 42.059 -0.027 0.000 0.936 20 L HN 0.171 nan 8.230 nan 0.000 0.451 21 D N -0.856 119.469 120.400 -0.124 0.000 2.149 21 D HA -0.114 4.526 4.640 0.000 0.000 0.201 21 D C 1.961 178.018 176.300 -0.405 0.000 0.972 21 D CA 1.375 55.162 54.000 -0.355 0.000 0.835 21 D CB 0.057 40.439 40.800 -0.696 0.000 0.966 21 D HN 0.268 nan 8.370 nan 0.000 0.476 22 F N 0.182 120.157 119.950 0.042 0.000 2.731 22 F HA 0.140 4.667 4.527 0.000 0.000 0.298 22 F C 1.118 176.957 175.800 0.066 0.000 1.106 22 F CA -0.452 57.539 58.000 -0.014 0.000 1.329 22 F CB -0.086 38.817 39.000 -0.161 0.000 1.100 22 F HN -0.221 nan 8.300 nan 0.000 0.592 23 N N 1.478 120.318 118.700 0.233 0.000 2.518 23 N HA -0.049 4.691 4.740 0.000 0.000 0.266 23 N C 0.050 175.670 175.510 0.183 0.000 1.196 23 N CA 0.198 53.375 53.050 0.211 0.000 0.947 23 N CB 0.224 38.818 38.487 0.178 0.000 1.098 23 N HN 0.300 nan 8.380 nan 0.000 0.450 24 N N 1.879 120.680 118.700 0.169 0.000 2.696 24 N HA -0.301 4.439 4.740 0.000 0.000 0.256 24 N C -1.880 173.722 175.510 0.153 0.000 1.031 24 N CA 0.271 53.397 53.050 0.127 0.000 0.730 24 N CB -0.889 37.647 38.487 0.082 0.000 0.894 24 N HN 0.477 nan 8.380 nan 0.000 0.544 25 Y N 1.057 121.380 120.300 0.037 0.000 2.361 25 Y HA 0.519 5.069 4.550 0.000 0.000 0.337 25 Y C 0.723 176.621 175.900 -0.003 0.000 0.965 25 Y CA 0.913 59.012 58.100 -0.001 0.000 1.091 25 Y CB 1.367 39.812 38.460 -0.026 0.000 1.182 25 Y HN 0.441 nan 8.280 nan 0.000 0.450 26 G N 2.866 111.525 108.800 -0.235 0.000 2.575 26 G HA2 -0.317 3.643 3.960 0.000 0.000 0.267 26 G HA3 -0.317 3.643 3.960 0.000 0.000 0.267 26 G C 0.640 175.511 174.900 -0.050 0.000 1.264 26 G CA -0.015 44.986 45.100 -0.166 0.000 0.935 26 G HN 0.907 nan 8.290 nan 0.000 0.568 27 c N -1.108 117.485 118.600 -0.013 0.000 2.673 27 c HA 0.420 4.990 4.570 0.000 0.000 0.264 27 c C 1.933 175.855 174.090 -0.279 0.000 1.304 27 c CA 1.322 57.577 56.329 -0.124 0.000 1.727 27 c CB -1.139 41.291 42.510 -0.135 0.000 1.932 27 c HN 0.495 nan 8.230 nan 0.000 0.563 28 Y N -1.482 118.859 120.300 0.067 0.000 2.512 28 Y HA 0.231 4.781 4.550 0.000 0.000 0.268 28 Y C 1.488 177.475 175.900 0.144 0.000 1.102 28 Y CA -0.283 57.875 58.100 0.097 0.000 1.261 28 Y CB -0.210 38.306 38.460 0.094 0.000 1.250 28 Y HN 0.060 nan 8.280 nan 0.000 0.506 29 c N 2.637 121.417 118.600 0.299 0.000 2.459 29 c HA 0.637 5.208 4.570 0.000 0.000 0.358 29 c C 1.074 175.308 174.090 0.240 0.000 1.162 29 c CA 0.349 56.848 56.329 0.283 0.000 1.559 29 c CB -1.695 40.971 42.510 0.259 0.000 2.132 29 c HN 0.702 nan 8.230 nan 0.000 0.536 30 G N 2.566 111.514 108.800 0.245 0.000 2.369 30 G HA2 0.227 4.188 3.960 0.000 0.000 0.295 30 G HA3 0.227 4.188 3.960 0.000 0.000 0.295 30 G C -1.245 173.753 174.900 0.163 0.000 1.298 30 G CA -1.089 44.127 45.100 0.193 0.000 0.940 30 G HN 0.556 nan 8.290 nan 0.000 0.536 31 L N 1.535 122.820 121.223 0.103 0.000 2.499 31 L HA 0.470 4.810 4.340 0.000 0.000 0.273 31 L C 1.534 178.431 176.870 0.045 0.000 1.195 31 L CA 2.490 57.359 54.840 0.048 0.000 0.882 31 L CB 0.188 42.235 42.059 -0.020 0.000 1.133 31 L HN 2.619 nan 8.230 nan 0.000 0.483 32 G N 2.777 111.615 108.800 0.064 0.000 2.562 32 G HA2 0.273 4.233 3.960 0.000 0.000 0.250 32 G HA3 0.273 4.233 3.960 0.000 0.000 0.250 32 G C 0.043 174.955 174.900 0.019 0.000 1.269 32 G CA -0.325 44.801 45.100 0.044 0.000 0.919 32 G HN 1.866 nan 8.290 nan 0.000 0.574 33 G N -2.563 106.176 108.800 -0.103 0.000 2.312 33 G HA2 0.657 4.617 3.960 0.000 0.000 0.347 33 G HA3 0.657 4.617 3.960 0.000 0.000 0.347 33 G C -0.439 174.162 174.900 -0.498 0.000 1.564 33 G CA 0.957 45.813 45.100 -0.406 0.000 0.981 33 G HN 2.962 nan 8.290 nan 0.000 0.678 34 S N -0.556 114.674 115.700 -0.784 0.000 2.615 34 S HA 1.044 5.514 4.470 0.000 0.000 0.268 34 S C 0.532 174.963 174.600 -0.282 0.000 1.146 34 S CA 0.495 58.480 58.200 -0.359 0.000 0.818 34 S CB 1.207 64.317 63.200 -0.150 0.000 1.111 34 S HN 3.176 nan 8.310 nan 0.000 0.465 35 G N 0.369 109.166 108.800 -0.005 0.000 2.660 35 G HA2 0.090 4.051 3.960 0.000 0.000 0.215 35 G HA3 0.090 4.051 3.960 0.000 0.000 0.215 35 G C -0.437 174.586 174.900 0.204 0.000 1.345 35 G CA -0.333 44.800 45.100 0.055 0.000 0.877 35 G HN 1.568 nan 8.290 nan 0.000 0.549 36 T N 3.343 117.981 114.554 0.141 0.000 2.771 36 T HA 0.577 4.927 4.350 0.000 0.000 0.291 36 T C -2.115 172.685 174.700 0.168 0.000 0.954 36 T CA -0.421 61.765 62.100 0.143 0.000 1.045 36 T CB 1.516 70.422 68.868 0.064 0.000 0.917 36 T HN 0.527 nan 8.240 nan 0.000 0.484 37 P HA -0.004 nan 4.420 nan 0.000 0.264 37 P C 1.169 178.486 177.300 0.029 0.000 1.183 37 P CA -0.210 62.971 63.100 0.135 0.000 0.763 37 P CB 0.437 32.138 31.700 0.002 0.000 0.807 38 V N -0.435 119.447 119.914 -0.053 0.000 2.788 38 V HA 0.036 4.156 4.120 0.000 0.000 0.251 38 V C 0.520 176.539 176.094 -0.125 0.000 1.068 38 V CA 1.611 63.792 62.300 -0.199 0.000 1.090 38 V CB -0.919 30.553 31.823 -0.585 0.000 0.710 38 V HN 0.609 nan 8.190 nan 0.000 0.467 39 D N -2.389 117.990 120.400 -0.035 0.000 2.838 39 D HA 0.179 4.819 4.640 0.000 0.000 0.334 39 D C 0.193 176.534 176.300 0.068 0.000 1.315 39 D CA -0.112 53.923 54.000 0.058 0.000 0.917 39 D CB 0.193 41.083 40.800 0.151 0.000 1.435 39 D HN -0.105 nan 8.370 nan 0.000 0.517 40 D N -0.598 119.848 120.400 0.075 0.000 2.178 40 D HA -0.052 4.588 4.640 0.000 0.000 0.202 40 D C 1.855 178.192 176.300 0.061 0.000 0.974 40 D CA 0.639 54.675 54.000 0.059 0.000 0.841 40 D CB 0.059 40.893 40.800 0.057 0.000 0.953 40 D HN 0.224 nan 8.370 nan 0.000 0.478 41 L N 1.243 122.502 121.223 0.059 0.000 2.056 41 L HA -0.128 4.212 4.340 0.000 0.000 0.207 41 L C 1.626 178.501 176.870 0.007 0.000 1.078 41 L CA 1.800 56.620 54.840 -0.034 0.000 0.749 41 L CB -0.610 41.306 42.059 -0.237 0.000 0.901 41 L HN -0.193 nan 8.230 nan 0.000 0.433 42 D N -0.633 119.843 120.400 0.126 0.000 2.144 42 D HA -0.230 4.410 4.640 0.000 0.000 0.199 42 D C 2.332 178.684 176.300 0.087 0.000 0.984 42 D CA 0.935 55.041 54.000 0.177 0.000 0.834 42 D CB 0.045 40.951 40.800 0.177 0.000 0.955 42 D HN 0.215 nan 8.370 nan 0.000 0.465 43 R N -0.193 120.326 120.500 0.032 0.000 2.096 43 R HA -0.049 4.291 4.340 0.000 0.000 0.235 43 R C 2.295 178.593 176.300 -0.004 0.000 1.127 43 R CA 1.429 57.508 56.100 -0.036 0.000 0.968 43 R CB -0.970 29.321 30.300 -0.016 0.000 0.861 43 R HN 0.220 nan 8.270 nan 0.000 0.440 44 c N -0.792 117.855 118.600 0.078 0.000 2.413 44 c HA -0.154 4.416 4.570 0.000 0.000 0.276 44 c C 2.854 177.072 174.090 0.214 0.000 1.248 44 c CA 0.925 57.349 56.329 0.159 0.000 1.742 44 c CB -1.161 41.541 42.510 0.320 0.000 2.017 44 c HN 0.681 nan 8.230 nan 0.000 0.481 45 c N -0.314 118.441 118.600 0.258 0.000 2.440 45 c HA -0.140 4.430 4.570 0.000 0.000 0.278 45 c C 2.775 176.970 174.090 0.174 0.000 1.295 45 c CA 1.131 57.647 56.329 0.312 0.000 1.738 45 c CB -1.562 41.149 42.510 0.335 0.000 1.987 45 c HN 0.694 nan 8.230 nan 0.000 0.492 46 Q N 0.630 120.392 119.800 -0.063 0.000 2.084 46 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 46 Q C 2.033 177.947 176.000 -0.142 0.000 0.978 46 Q CA 2.156 57.727 55.803 -0.386 0.000 0.844 46 Q CB -0.191 28.020 28.738 -0.879 0.000 0.898 46 Q HN 0.623 nan 8.270 nan 0.000 0.426 47 T N 0.153 114.665 114.554 -0.070 0.000 2.746 47 T HA -0.194 4.157 4.350 0.000 0.000 0.267 47 T C 1.563 176.261 174.700 -0.003 0.000 1.039 47 T CA 1.374 63.456 62.100 -0.031 0.000 1.142 47 T CB -0.472 68.385 68.868 -0.017 0.000 0.866 47 T HN 0.479 nan 8.240 nan 0.000 0.444 48 H N 0.927 119.939 119.070 -0.096 0.000 2.353 48 H HA -0.122 4.434 4.556 0.000 0.000 0.300 48 H C 1.687 176.871 175.328 -0.240 0.000 1.090 48 H CA 1.609 57.536 56.048 -0.200 0.000 1.327 48 H CB 0.037 29.671 29.762 -0.212 0.000 1.383 48 H HN 0.239 nan 8.280 nan 0.000 0.508 49 D N 0.192 120.498 120.400 -0.157 0.000 2.117 49 D HA -0.127 4.513 4.640 0.000 0.000 0.198 49 D C 1.981 178.259 176.300 -0.036 0.000 0.982 49 D CA 0.637 54.567 54.000 -0.117 0.000 0.828 49 D CB -0.363 40.507 40.800 0.117 0.000 0.967 49 D HN 0.367 nan 8.370 nan 0.000 0.464 50 N N 0.042 118.736 118.700 -0.010 0.000 2.166 50 N HA -0.126 4.614 4.740 0.000 0.000 0.186 50 N C 1.897 177.439 175.510 0.052 0.000 1.019 50 N CA 0.418 53.483 53.050 0.025 0.000 0.856 50 N CB -0.740 37.753 38.487 0.009 0.000 0.993 50 N HN 0.219 nan 8.380 nan 0.000 0.426 51 c N 0.472 119.088 118.600 0.027 0.000 2.413 51 c HA -0.138 4.432 4.570 0.000 0.000 0.276 51 c C 2.428 176.678 174.090 0.266 0.000 1.236 51 c CA 0.444 56.845 56.329 0.119 0.000 1.735 51 c CB -1.373 41.136 42.510 -0.002 0.000 2.031 51 c HN 0.380 nan 8.230 nan 0.000 0.474 52 Y N 1.262 121.497 120.300 -0.109 0.000 2.207 52 Y HA -0.116 4.434 4.550 0.000 0.000 0.287 52 Y C 2.504 178.370 175.900 -0.057 0.000 1.156 52 Y CA 1.512 59.538 58.100 -0.125 0.000 1.182 52 Y CB -0.781 37.532 38.460 -0.245 0.000 0.979 52 Y HN 0.444 nan 8.280 nan 0.000 0.521 53 K N -0.609 119.874 120.400 0.139 0.000 2.097 53 K HA -0.189 4.131 4.320 0.000 0.000 0.206 53 K C 2.174 178.785 176.600 0.018 0.000 1.049 53 K CA 1.072 57.400 56.287 0.069 0.000 0.933 53 K CB -0.051 32.488 32.500 0.066 0.000 0.717 53 K HN 0.227 nan 8.250 nan 0.000 0.442 54 Q N 0.187 120.013 119.800 0.044 0.000 2.050 54 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 54 Q C 2.211 178.054 176.000 -0.261 0.000 0.980 54 Q CA 1.614 57.389 55.803 -0.046 0.000 0.840 54 Q CB -0.309 28.487 28.738 0.097 0.000 0.898 54 Q HN 0.314 nan 8.270 nan 0.000 0.424 55 A N 1.495 124.185 122.820 -0.216 0.000 1.927 55 A HA -0.248 4.072 4.320 0.000 0.000 0.220 55 A C 2.001 179.412 177.584 -0.289 0.000 1.185 55 A CA 2.017 53.813 52.037 -0.401 0.000 0.639 55 A CB -0.452 18.529 19.000 -0.033 0.000 0.820 55 A HN 0.355 nan 8.150 nan 0.000 0.451 56 K N -0.782 119.515 120.400 -0.172 0.000 2.362 56 K HA -0.071 4.249 4.320 0.000 0.000 0.200 56 K C 1.695 178.221 176.600 -0.125 0.000 1.046 56 K CA 1.349 57.558 56.287 -0.130 0.000 0.952 56 K CB -0.059 32.397 32.500 -0.074 0.000 0.753 56 K HN 0.336 nan 8.250 nan 0.000 0.466 57 K N 0.245 120.556 120.400 -0.148 0.000 2.400 57 K HA 0.055 4.375 4.320 0.000 0.000 0.194 57 K C -0.269 176.237 176.600 -0.157 0.000 1.033 57 K CA 0.056 56.267 56.287 -0.128 0.000 1.021 57 K CB 0.265 32.697 32.500 -0.113 0.000 0.808 57 K HN -0.087 nan 8.250 nan 0.000 0.505 58 L N 1.918 123.007 121.223 -0.223 0.000 2.360 58 L HA -0.005 4.335 4.340 0.000 0.000 0.276 58 L C 0.768 177.551 176.870 -0.144 0.000 1.121 58 L CA 0.607 55.315 54.840 -0.221 0.000 0.845 58 L CB 0.897 42.760 42.059 -0.327 0.000 1.143 58 L HN 0.101 nan 8.230 nan 0.000 0.452 59 D N 0.656 120.990 120.400 -0.108 0.000 2.182 59 D HA -0.144 4.497 4.640 0.000 0.000 0.201 59 D C 1.797 178.054 176.300 -0.070 0.000 0.986 59 D CA 1.416 55.370 54.000 -0.077 0.000 0.847 59 D CB 0.230 40.994 40.800 -0.060 0.000 0.942 59 D HN 0.609 nan 8.370 nan 0.000 0.467 60 S N -0.171 115.483 115.700 -0.077 0.000 2.382 60 S HA -0.136 4.334 4.470 0.000 0.000 0.228 60 S C 2.224 176.785 174.600 -0.065 0.000 1.027 60 S CA 0.651 58.814 58.200 -0.061 0.000 0.991 60 S CB -0.380 62.786 63.200 -0.057 0.000 0.823 60 S HN 0.376 nan 8.310 nan 0.000 0.469 61 c N 1.196 119.741 118.600 -0.093 0.000 2.464 61 c HA 0.174 4.744 4.570 0.000 0.000 0.278 61 c C 2.563 176.606 174.090 -0.079 0.000 1.375 61 c CA 0.244 56.516 56.329 -0.095 0.000 1.761 61 c CB -0.825 41.603 42.510 -0.137 0.000 1.944 61 c HN 0.444 nan 8.230 nan 0.000 0.509 62 K N 1.429 121.785 120.400 -0.074 0.000 2.097 62 K HA -0.097 4.223 4.320 0.000 0.000 0.205 62 K C 1.945 178.519 176.600 -0.043 0.000 1.050 62 K CA 1.397 57.650 56.287 -0.057 0.000 0.938 62 K CB -0.381 32.087 32.500 -0.054 0.000 0.718 62 K HN 0.528 nan 8.250 nan 0.000 0.442 63 V N -0.994 118.896 119.914 -0.040 0.000 2.809 63 V HA 0.048 4.169 4.120 0.000 0.000 0.256 63 V C 0.854 176.932 176.094 -0.027 0.000 1.080 63 V CA 0.542 62.824 62.300 -0.030 0.000 1.102 63 V CB -0.606 31.201 31.823 -0.026 0.000 0.705 63 V HN 0.036 nan 8.190 nan 0.000 0.475 64 L N -0.149 121.054 121.223 -0.033 0.000 2.472 64 L HA 0.221 4.561 4.340 0.000 0.000 0.260 64 L C 1.491 178.344 176.870 -0.028 0.000 1.209 64 L CA 0.305 55.128 54.840 -0.029 0.000 0.817 64 L CB 1.205 43.242 42.059 -0.036 0.000 1.106 64 L HN 0.092 nan 8.230 nan 0.000 0.479 65 V N -0.680 119.221 119.914 -0.023 0.000 3.307 65 V HA 0.052 4.172 4.120 0.000 0.000 0.253 65 V C 0.403 176.484 176.094 -0.021 0.000 1.149 65 V CA 0.642 62.931 62.300 -0.019 0.000 1.112 65 V CB 0.203 32.018 31.823 -0.013 0.000 0.777 65 V HN 0.674 nan 8.190 nan 0.000 0.464 66 D N 1.630 122.012 120.400 -0.029 0.000 2.256 66 D HA 0.237 4.877 4.640 0.000 0.000 0.250 66 D C -0.081 176.184 176.300 -0.059 0.000 1.093 66 D CA 0.007 53.986 54.000 -0.036 0.000 0.882 66 D CB 1.257 42.032 40.800 -0.041 0.000 1.185 66 D HN 0.676 nan 8.370 nan 0.000 0.437 67 N N 1.073 119.743 118.700 -0.050 0.000 2.413 67 N HA 0.269 5.009 4.740 0.000 0.000 0.266 67 N C -2.283 173.076 175.510 -0.253 0.000 1.238 67 N CA -1.156 51.834 53.050 -0.100 0.000 0.972 67 N CB 0.116 38.631 38.487 0.046 0.000 1.210 67 N HN -0.058 nan 8.380 nan 0.000 0.547 68 P HA -0.148 nan 4.420 nan 0.000 0.218 68 P C 0.295 177.201 177.300 -0.657 0.000 1.146 68 P CA 1.379 63.987 63.100 -0.820 0.000 0.813 68 P CB -0.137 30.649 31.700 -1.523 0.000 0.778 69 Y N -1.093 119.140 120.300 -0.111 0.000 2.337 69 Y HA -0.051 4.499 4.550 0.000 0.000 0.293 69 Y C 2.288 178.122 175.900 -0.110 0.000 1.123 69 Y CA 1.516 59.595 58.100 -0.036 0.000 1.201 69 Y CB -1.749 36.709 38.460 -0.003 0.000 1.011 69 Y HN 0.055 nan 8.280 nan 0.000 0.545 70 T N -3.466 111.088 114.554 0.000 0.000 3.023 70 T HA 0.113 4.463 4.350 0.000 0.000 0.253 70 T C 0.489 175.143 174.700 -0.077 0.000 1.038 70 T CA -0.280 61.784 62.100 -0.060 0.000 0.962 70 T CB -0.354 68.493 68.868 -0.036 0.000 1.018 70 T HN -0.016 nan 8.240 nan 0.000 0.521 71 N N 3.088 121.735 118.700 -0.088 0.000 2.399 71 N HA 0.174 4.914 4.740 0.000 0.000 0.259 71 N C -1.015 174.455 175.510 -0.067 0.000 1.160 71 N CA -0.158 52.852 53.050 -0.067 0.000 0.946 71 N CB -0.088 38.355 38.487 -0.073 0.000 1.156 71 N HN 0.207 nan 8.380 nan 0.000 0.489 72 N N 2.306 120.965 118.700 -0.068 0.000 2.520 72 N HA 0.195 4.935 4.740 0.000 0.000 0.273 72 N C -0.800 174.694 175.510 -0.027 0.000 1.155 72 N CA 0.111 53.090 53.050 -0.119 0.000 0.967 72 N CB 0.328 38.776 38.487 -0.066 0.000 1.092 72 N HN 0.481 nan 8.380 nan 0.000 0.457 73 Y N -2.149 118.193 120.300 0.071 0.000 2.638 73 Y HA 0.739 5.289 4.550 0.000 0.000 0.339 73 Y C -0.637 175.345 175.900 0.136 0.000 1.084 73 Y CA -1.546 56.601 58.100 0.078 0.000 1.068 73 Y CB 0.516 39.012 38.460 0.060 0.000 1.294 73 Y HN 0.317 nan 8.280 nan 0.000 0.480 74 S N 1.307 117.260 115.700 0.421 0.000 2.475 74 S HA 0.747 5.217 4.470 0.000 0.000 0.298 74 S C -1.433 173.414 174.600 0.412 0.000 1.119 74 S CA -0.677 57.707 58.200 0.307 0.000 1.085 74 S CB 1.085 64.366 63.200 0.136 0.000 1.028 74 S HN 0.956 nan 8.310 nan 0.000 0.489 75 Y N -0.771 119.654 120.300 0.209 0.000 2.638 75 Y HA 0.799 5.349 4.550 0.000 0.000 0.335 75 Y C -0.950 175.013 175.900 0.105 0.000 1.155 75 Y CA -1.137 57.056 58.100 0.155 0.000 1.046 75 Y CB 0.762 39.358 38.460 0.226 0.000 1.303 75 Y HN 0.782 nan 8.280 nan 0.000 0.460 76 S N 1.010 116.636 115.700 -0.123 0.000 2.599 76 S HA 0.716 5.186 4.470 0.000 0.000 0.294 76 S C -1.450 173.148 174.600 -0.003 0.000 1.094 76 S CA -0.692 57.376 58.200 -0.220 0.000 0.931 76 S CB 1.518 64.669 63.200 -0.083 0.000 1.093 76 S HN 1.351 nan 8.310 nan 0.000 0.488 77 c N 1.999 120.587 118.600 -0.020 0.000 2.369 77 c HA 0.865 5.435 4.570 0.000 0.000 0.322 77 c C -0.308 173.801 174.090 0.032 0.000 1.258 77 c CA 0.026 56.409 56.329 0.090 0.000 1.487 77 c CB 0.307 42.898 42.510 0.135 0.000 2.165 77 c HN 0.968 nan 8.230 nan 0.000 0.483 78 S N 4.930 120.652 115.700 0.038 0.000 2.668 78 S HA 0.463 4.933 4.470 0.000 0.000 0.277 78 S C -0.153 174.461 174.600 0.022 0.000 1.170 78 S CA -0.277 57.935 58.200 0.019 0.000 0.994 78 S CB 0.406 63.613 63.200 0.012 0.000 1.051 78 S HN 1.049 nan 8.310 nan 0.000 0.484 79 N N 3.334 122.045 118.700 0.017 0.000 2.735 79 N HA -0.216 4.524 4.740 0.000 0.000 0.248 79 N C -0.431 175.091 175.510 0.020 0.000 1.083 79 N CA 0.692 53.751 53.050 0.016 0.000 0.703 79 N CB -1.201 37.293 38.487 0.012 0.000 1.005 79 N HN 0.928 nan 8.380 nan 0.000 0.550 80 N N -1.278 117.439 118.700 0.027 0.000 2.741 80 N HA -0.226 4.514 4.740 0.000 0.000 0.251 80 N C -0.656 174.874 175.510 0.033 0.000 1.112 80 N CA 1.349 54.417 53.050 0.031 0.000 0.750 80 N CB -0.408 38.093 38.487 0.023 0.000 1.119 80 N HN 0.576 nan 8.380 nan 0.000 0.561 81 E N 0.470 120.693 120.200 0.039 0.000 2.222 81 E HA 0.597 4.947 4.350 0.000 0.000 0.267 81 E C -0.831 175.810 176.600 0.068 0.000 0.884 81 E CA -0.689 55.734 56.400 0.039 0.000 0.764 81 E CB 1.070 30.785 29.700 0.025 0.000 1.169 81 E HN 0.220 nan 8.360 nan 0.000 0.413 82 I N 2.858 123.470 120.570 0.070 0.000 2.365 82 I HA 0.332 4.502 4.170 0.000 0.000 0.291 82 I C -0.236 175.936 176.117 0.092 0.000 1.004 82 I CA -0.246 61.126 61.300 0.121 0.000 1.311 82 I CB 1.662 39.703 38.000 0.068 0.000 1.401 82 I HN 0.362 nan 8.210 nan 0.000 0.491 83 T N 4.874 119.511 114.554 0.139 0.000 2.890 83 T HA 0.261 4.611 4.350 0.000 0.000 0.295 83 T C -0.480 174.291 174.700 0.118 0.000 0.993 83 T CA -0.357 61.794 62.100 0.085 0.000 0.979 83 T CB 0.806 69.708 68.868 0.057 0.000 0.967 83 T HN 0.511 nan 8.240 nan 0.000 0.441 84 c N 2.796 121.430 118.600 0.055 0.000 2.637 84 c HA 0.539 5.109 4.570 0.000 0.000 0.418 84 c C 1.410 175.528 174.090 0.046 0.000 1.319 84 c CA -0.288 56.065 56.329 0.040 0.000 1.949 84 c CB 0.176 42.641 42.510 -0.074 0.000 2.639 84 c HN 0.906 nan 8.230 nan 0.000 0.594 85 S N 1.459 117.204 115.700 0.075 0.000 2.562 85 S HA 0.181 4.651 4.470 0.000 0.000 0.275 85 S C 1.270 175.891 174.600 0.035 0.000 1.281 85 S CA -0.127 58.106 58.200 0.055 0.000 1.045 85 S CB 0.835 64.077 63.200 0.071 0.000 0.962 85 S HN 0.957 nan 8.310 nan 0.000 0.503 86 S N 2.847 118.561 115.700 0.024 0.000 2.507 86 S HA -0.044 4.426 4.470 0.000 0.000 0.235 86 S C 1.171 175.785 174.600 0.022 0.000 0.988 86 S CA 0.868 59.078 58.200 0.017 0.000 0.944 86 S CB -0.372 62.835 63.200 0.012 0.000 0.762 86 S HN 0.772 nan 8.310 nan 0.000 0.526 87 E N 1.853 122.072 120.200 0.031 0.000 2.427 87 E HA 0.150 4.500 4.350 0.000 0.000 0.196 87 E C -0.185 176.441 176.600 0.043 0.000 1.028 87 E CA 0.021 56.442 56.400 0.034 0.000 0.864 87 E CB -0.305 29.417 29.700 0.036 0.000 0.813 87 E HN 0.737 nan 8.360 nan 0.000 0.514 88 N N 1.204 119.934 118.700 0.049 0.000 2.497 88 N HA 0.065 4.805 4.740 0.000 0.000 0.271 88 N C -0.333 175.199 175.510 0.036 0.000 1.142 88 N CA -0.435 52.649 53.050 0.056 0.000 0.965 88 N CB 0.546 39.067 38.487 0.056 0.000 1.077 88 N HN 0.023 nan 8.380 nan 0.000 0.462 89 N N 1.034 119.755 118.700 0.036 0.000 2.381 89 N HA 0.093 4.833 4.740 0.000 0.000 0.254 89 N C 1.125 176.650 175.510 0.024 0.000 1.264 89 N CA -0.268 52.796 53.050 0.023 0.000 0.942 89 N CB 0.424 38.922 38.487 0.018 0.000 1.190 89 N HN 0.608 nan 8.380 nan 0.000 0.495 90 A N 0.553 123.384 122.820 0.018 0.000 1.894 90 A HA -0.280 4.041 4.320 0.000 0.000 0.220 90 A C 2.542 180.151 177.584 0.041 0.000 1.237 90 A CA 2.308 54.360 52.037 0.025 0.000 0.660 90 A CB -1.344 17.660 19.000 0.007 0.000 0.835 90 A HN 0.801 nan 8.150 nan 0.000 0.461 91 c N 0.359 118.967 118.600 0.014 0.000 2.418 91 c HA -0.150 4.420 4.570 0.000 0.000 0.280 91 c C 2.934 177.051 174.090 0.045 0.000 1.223 91 c CA 1.773 58.107 56.329 0.009 0.000 1.736 91 c CB -1.356 41.137 42.510 -0.027 0.000 2.056 91 c HN 0.762 nan 8.230 nan 0.000 0.459 92 E N 1.447 121.672 120.200 0.043 0.000 2.160 92 E HA -0.152 4.198 4.350 0.000 0.000 0.195 92 E C 2.183 178.781 176.600 -0.003 0.000 0.991 92 E CA 1.643 58.087 56.400 0.074 0.000 0.810 92 E CB -1.000 28.781 29.700 0.135 0.000 0.742 92 E HN 0.740 nan 8.360 nan 0.000 0.466 93 A N 0.939 123.759 122.820 0.000 0.000 1.929 93 A HA -0.059 4.261 4.320 0.000 0.000 0.216 93 A C 1.995 179.529 177.584 -0.083 0.000 1.176 93 A CA 0.947 52.950 52.037 -0.056 0.000 0.628 93 A CB -0.800 18.193 19.000 -0.012 0.000 0.816 93 A HN 0.258 nan 8.150 nan 0.000 0.444 94 F N 0.792 120.670 119.950 -0.121 0.000 2.102 94 F HA -0.158 4.369 4.527 0.000 0.000 0.298 94 F C 2.004 177.710 175.800 -0.155 0.000 1.105 94 F CA 1.525 59.453 58.000 -0.119 0.000 1.239 94 F CB -0.032 38.910 39.000 -0.098 0.000 0.991 94 F HN 0.123 nan 8.300 nan 0.000 0.474 95 I N -0.186 120.376 120.570 -0.013 0.000 2.208 95 I HA -0.342 3.828 4.170 0.000 0.000 0.245 95 I C 2.915 178.832 176.117 -0.334 0.000 1.097 95 I CA 1.294 62.519 61.300 -0.124 0.000 1.363 95 I CB -2.019 35.931 38.000 -0.084 0.000 1.051 95 I HN 0.392 nan 8.210 nan 0.000 0.413 96 c N 1.200 119.432 118.600 -0.614 0.000 2.413 96 c HA -0.216 4.354 4.570 0.000 0.000 0.276 96 c C 2.759 176.535 174.090 -0.523 0.000 1.248 96 c CA 1.687 57.419 56.329 -0.996 0.000 1.742 96 c CB -1.377 40.563 42.510 -0.950 0.000 2.017 96 c HN 0.567 nan 8.230 nan 0.000 0.481 97 N N -0.409 118.044 118.700 -0.412 0.000 2.142 97 N HA -0.102 4.638 4.740 0.000 0.000 0.186 97 N C 1.753 177.066 175.510 -0.328 0.000 1.023 97 N CA 2.165 55.003 53.050 -0.353 0.000 0.852 97 N CB -0.515 37.735 38.487 -0.396 0.000 0.998 97 N HN 0.617 nan 8.380 nan 0.000 0.424 98 c N 0.366 118.757 118.600 -0.348 0.000 2.413 98 c HA -0.095 4.475 4.570 0.000 0.000 0.276 98 c C 2.141 176.162 174.090 -0.114 0.000 1.236 98 c CA 0.760 56.976 56.329 -0.187 0.000 1.735 98 c CB -1.047 41.442 42.510 -0.035 0.000 2.031 98 c HN 0.531 nan 8.230 nan 0.000 0.474 99 D N -0.105 120.191 120.400 -0.174 0.000 2.117 99 D HA -0.108 4.532 4.640 0.000 0.000 0.198 99 D C 2.281 178.438 176.300 -0.238 0.000 0.982 99 D CA 0.917 54.713 54.000 -0.340 0.000 0.828 99 D CB -0.531 40.158 40.800 -0.186 0.000 0.967 99 D HN 0.504 nan 8.370 nan 0.000 0.464 100 R N 0.671 121.041 120.500 -0.217 0.000 2.073 100 R HA -0.126 4.214 4.340 0.000 0.000 0.234 100 R C 1.727 177.920 176.300 -0.178 0.000 1.134 100 R CA 1.327 57.322 56.100 -0.177 0.000 0.952 100 R CB -0.006 30.194 30.300 -0.166 0.000 0.850 100 R HN 0.038 nan 8.270 nan 0.000 0.433 101 N N 0.570 119.159 118.700 -0.186 0.000 2.104 101 N HA -0.154 4.586 4.740 0.000 0.000 0.190 101 N C 1.555 176.939 175.510 -0.210 0.000 1.024 101 N CA 1.639 54.590 53.050 -0.165 0.000 0.853 101 N CB -0.416 37.986 38.487 -0.143 0.000 1.008 101 N HN 0.374 nan 8.380 nan 0.000 0.424 102 A N 0.746 123.379 122.820 -0.311 0.000 1.898 102 A HA 0.094 4.414 4.320 0.000 0.000 0.216 102 A C 2.347 179.453 177.584 -0.796 0.000 1.181 102 A CA 1.760 53.473 52.037 -0.540 0.000 0.620 102 A CB -0.821 17.686 19.000 -0.822 0.000 0.819 102 A HN 0.302 nan 8.150 nan 0.000 0.442 103 A N 0.105 122.609 122.820 -0.527 0.000 1.877 103 A HA -0.111 4.209 4.320 0.000 0.000 0.216 103 A C 2.114 179.531 177.584 -0.278 0.000 1.186 103 A CA 1.606 53.360 52.037 -0.472 0.000 0.620 103 A CB -0.633 18.227 19.000 -0.232 0.000 0.822 103 A HN 0.499 nan 8.150 nan 0.000 0.443 104 I N -1.075 119.384 120.570 -0.185 0.000 2.226 104 I HA -0.289 3.881 4.170 0.000 0.000 0.245 104 I C 2.693 178.778 176.117 -0.054 0.000 1.100 104 I CA 1.171 62.416 61.300 -0.092 0.000 1.374 104 I CB -0.478 37.476 38.000 -0.076 0.000 1.057 104 I HN 0.548 nan 8.210 nan 0.000 0.413 105 c N 0.947 119.502 118.600 -0.075 0.000 2.413 105 c HA -0.223 4.347 4.570 0.000 0.000 0.277 105 c C 2.852 177.029 174.090 0.145 0.000 1.228 105 c CA 0.720 57.063 56.329 0.023 0.000 1.731 105 c CB -1.040 41.484 42.510 0.023 0.000 2.042 105 c HN 0.430 nan 8.230 nan 0.000 0.468 106 F N 2.229 122.095 119.950 -0.139 0.000 2.091 106 F HA -0.131 4.396 4.527 0.000 0.000 0.299 106 F C 2.912 178.673 175.800 -0.065 0.000 1.103 106 F CA 1.892 59.778 58.000 -0.190 0.000 1.228 106 F CB -1.658 37.021 39.000 -0.535 0.000 0.984 106 F HN 0.419 nan 8.300 nan 0.000 0.477 107 S N -0.857 114.920 115.700 0.129 0.000 2.507 107 S HA -0.100 4.370 4.470 0.000 0.000 0.235 107 S C 1.562 176.211 174.600 0.081 0.000 0.988 107 S CA 0.711 58.967 58.200 0.093 0.000 0.944 107 S CB -0.232 62.993 63.200 0.042 0.000 0.762 107 S HN 0.219 nan 8.310 nan 0.000 0.526 108 K N 1.203 121.651 120.400 0.079 0.000 2.358 108 K HA 0.318 4.638 4.320 0.000 0.000 0.200 108 K C 0.565 177.208 176.600 0.071 0.000 1.030 108 K CA 0.235 56.559 56.287 0.062 0.000 1.097 108 K CB 0.985 33.510 32.500 0.042 0.000 0.862 108 K HN 0.554 nan 8.250 nan 0.000 0.534 109 V N -0.506 119.465 119.914 0.094 0.000 3.019 109 V HA 0.619 4.739 4.120 0.000 0.000 0.317 109 V C -2.729 173.430 176.094 0.109 0.000 1.094 109 V CA -2.554 59.800 62.300 0.090 0.000 1.000 109 V CB 1.259 33.133 31.823 0.084 0.000 1.060 109 V HN -0.153 nan 8.190 nan 0.000 0.443 110 P HA 0.313 nan 4.420 nan 0.000 0.275 110 P C -1.660 175.734 177.300 0.157 0.000 1.228 110 P CA 0.100 63.274 63.100 0.124 0.000 0.786 110 P CB 0.138 31.897 31.700 0.098 0.000 0.927 111 Y N 2.337 122.671 120.300 0.056 0.000 2.342 111 Y HA 0.328 4.879 4.550 0.000 0.000 0.338 111 Y C -0.259 175.715 175.900 0.123 0.000 0.965 111 Y CA -0.495 57.636 58.100 0.053 0.000 1.159 111 Y CB 0.743 39.186 38.460 -0.027 0.000 1.157 111 Y HN 0.263 nan 8.280 nan 0.000 0.486 112 N N 7.091 125.749 118.700 -0.070 0.000 2.546 112 N HA 0.103 4.844 4.740 0.000 0.000 0.238 112 N C 0.477 175.886 175.510 -0.168 0.000 0.984 112 N CA -0.356 52.663 53.050 -0.052 0.000 0.935 112 N CB 1.505 39.956 38.487 -0.061 0.000 1.122 112 N HN 0.674 nan 8.380 nan 0.000 0.510 113 K N 1.613 122.008 120.400 -0.008 0.000 2.218 113 K HA -0.175 4.145 4.320 0.000 0.000 0.205 113 K C 0.781 177.310 176.600 -0.119 0.000 1.046 113 K CA 1.330 57.643 56.287 0.043 0.000 0.933 113 K CB 0.203 32.769 32.500 0.111 0.000 0.728 113 K HN 0.505 nan 8.250 nan 0.000 0.454 114 E N -0.127 119.938 120.200 -0.225 0.000 2.333 114 E HA -0.138 4.212 4.350 0.000 0.000 0.198 114 E C 1.321 177.703 176.600 -0.364 0.000 1.007 114 E CA 0.813 57.033 56.400 -0.299 0.000 0.845 114 E CB -0.092 29.374 29.700 -0.390 0.000 0.766 114 E HN 0.357 nan 8.360 nan 0.000 0.507 115 H N -0.227 118.599 119.070 -0.406 0.000 2.586 115 H HA 0.189 4.745 4.556 0.000 0.000 0.273 115 H C 0.283 175.180 175.328 -0.718 0.000 0.997 115 H CA 0.076 55.738 56.048 -0.643 0.000 1.177 115 H CB 0.374 29.564 29.762 -0.954 0.000 1.471 115 H HN -0.126 nan 8.280 nan 0.000 0.538 116 K N 2.226 122.417 120.400 -0.348 0.000 2.412 116 K HA -0.014 4.306 4.320 0.000 0.000 0.281 116 K C 0.371 176.923 176.600 -0.080 0.000 1.027 116 K CA -0.027 56.184 56.287 -0.127 0.000 0.989 116 K CB 0.213 32.730 32.500 0.029 0.000 0.935 116 K HN 0.291 nan 8.250 nan 0.000 0.475 117 N N 1.242 119.921 118.700 -0.034 0.000 2.725 117 N HA -0.249 4.491 4.740 0.000 0.000 0.251 117 N C -0.194 175.290 175.510 -0.044 0.000 1.031 117 N CA 0.407 53.444 53.050 -0.020 0.000 0.720 117 N CB -1.032 37.451 38.487 -0.006 0.000 0.930 117 N HN 0.481 nan 8.380 nan 0.000 0.543 118 L N 1.784 122.964 121.223 -0.072 0.000 2.455 118 L HA 0.042 4.382 4.340 0.000 0.000 0.272 118 L C 0.703 177.545 176.870 -0.046 0.000 1.174 118 L CA 0.377 55.178 54.840 -0.066 0.000 0.869 118 L CB 0.483 42.476 42.059 -0.109 0.000 1.130 118 L HN 0.324 nan 8.230 nan 0.000 0.474 119 D N 5.900 126.280 120.400 -0.034 0.000 2.382 119 D HA -0.064 4.576 4.640 0.000 0.000 0.259 119 D C 0.178 176.457 176.300 -0.035 0.000 1.224 119 D CA -0.358 53.624 54.000 -0.029 0.000 0.894 119 D CB 0.796 41.583 40.800 -0.021 0.000 1.127 119 D HN 0.343 nan 8.370 nan 0.000 0.487 120 K N 2.401 122.779 120.400 -0.037 0.000 2.795 120 K HA -0.069 4.251 4.320 0.000 0.000 0.223 120 K C 0.757 177.334 176.600 -0.038 0.000 0.965 120 K CA 0.207 56.467 56.287 -0.045 0.000 1.092 120 K CB -0.099 32.374 32.500 -0.045 0.000 0.900 120 K HN 0.520 nan 8.250 nan 0.000 0.483 121 K N -0.098 120.284 120.400 -0.030 0.000 2.372 121 K HA 0.085 4.406 4.320 0.000 0.000 0.200 121 K C 0.300 176.887 176.600 -0.022 0.000 1.022 121 K CA 0.098 56.371 56.287 -0.023 0.000 1.125 121 K CB 0.318 32.808 32.500 -0.017 0.000 0.855 121 K HN 0.193 nan 8.250 nan 0.000 0.524 122 N N -0.596 118.086 118.700 -0.029 0.000 2.184 122 N HA 0.068 4.808 4.740 0.000 0.000 0.206 122 N C -0.395 175.095 175.510 -0.034 0.000 1.151 122 N CA -0.330 52.703 53.050 -0.027 0.000 0.878 122 N CB 0.691 39.160 38.487 -0.031 0.000 1.014 122 N HN -0.003 nan 8.380 nan 0.000 0.512 123 c N 0.000 118.573 118.600 -0.045 0.000 2.653 123 c HA 0.000 4.570 4.570 0.000 0.000 0.325 123 c CA 0.000 56.293 56.329 -0.060 0.000 1.963 123 c CB 0.000 42.444 42.510 -0.109 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568