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 1kvx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYKQAKKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcAR 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 0.000 177.505 177.584 -0.131 0.000 1.274 1 A CA 0.000 51.886 52.037 -0.251 0.000 0.836 1 A CB 0.000 18.778 19.000 -0.369 0.000 0.831 2 L N 0.435 121.677 121.223 0.033 0.000 1.994 2 L HA -0.085 4.250 4.340 -0.008 0.000 0.208 2 L C 2.596 179.561 176.870 0.158 0.000 1.071 2 L CA 3.240 58.207 54.840 0.211 0.000 0.745 2 L CB -0.667 41.568 42.059 0.293 0.000 0.892 2 L HN 0.887 nan 8.230 nan 0.000 0.431 3 W N -1.144 120.252 121.300 0.160 0.000 2.363 3 W HA -0.198 4.457 4.660 -0.009 0.000 0.296 3 W C 1.861 178.466 176.519 0.144 0.000 1.212 3 W CA 0.812 58.233 57.345 0.126 0.000 1.260 3 W CB -1.262 28.251 29.460 0.088 0.000 1.131 3 W HN 0.249 nan 8.180 nan 0.000 0.530 4 Q N 0.325 119.891 119.800 -0.389 0.000 2.046 4 Q HA -0.141 4.194 4.340 -0.008 0.000 0.200 4 Q C 2.180 178.160 176.000 -0.033 0.000 0.975 4 Q CA 2.034 57.743 55.803 -0.157 0.000 0.836 4 Q CB -1.087 27.279 28.738 -0.620 0.000 0.896 4 Q HN 0.177 nan 8.270 nan 0.000 0.428 5 F N 1.891 121.750 119.950 -0.152 0.000 2.095 5 F HA -0.251 4.272 4.527 -0.007 0.000 0.298 5 F C 1.921 177.659 175.800 -0.104 0.000 1.104 5 F CA 1.647 59.569 58.000 -0.130 0.000 1.232 5 F CB -0.762 38.206 39.000 -0.052 0.000 0.987 5 F HN 0.240 nan 8.300 nan 0.000 0.475 6 N N 0.085 118.793 118.700 0.014 0.000 2.104 6 N HA -0.159 4.576 4.740 -0.008 0.000 0.190 6 N C 2.112 177.630 175.510 0.012 0.000 1.024 6 N CA 1.442 54.472 53.050 -0.033 0.000 0.853 6 N CB -0.609 37.943 38.487 0.108 0.000 1.008 6 N HN 0.407 nan 8.380 nan 0.000 0.424 7 G N 0.845 109.723 108.800 0.129 0.000 2.422 7 G HA2 -0.156 3.799 3.960 -0.008 0.000 0.218 7 G HA3 -0.156 3.799 3.960 -0.008 0.000 0.218 7 G C 1.623 176.592 174.900 0.115 0.000 1.140 7 G CA 0.256 45.486 45.100 0.216 0.000 0.775 7 G HN 0.267 nan 8.290 nan 0.000 0.545 8 M N -0.180 119.357 119.600 -0.106 0.000 2.132 8 M HA 0.087 4.562 4.480 -0.008 0.000 0.263 8 M C 2.507 178.708 176.300 -0.164 0.000 1.065 8 M CA 1.073 56.245 55.300 -0.213 0.000 1.122 8 M CB -0.225 32.173 32.600 -0.335 0.000 1.365 8 M HN 0.209 nan 8.290 nan 0.000 0.411 9 I N 0.066 120.484 120.570 -0.254 0.000 2.179 9 I HA -0.320 3.845 4.170 -0.008 0.000 0.242 9 I C 2.274 178.344 176.117 -0.077 0.000 1.088 9 I CA 1.382 62.523 61.300 -0.264 0.000 1.357 9 I CB -0.404 37.372 38.000 -0.373 0.000 1.051 9 I HN 0.230 nan 8.210 nan 0.000 0.409 10 K N 0.028 120.417 120.400 -0.019 0.000 2.032 10 K HA -0.263 4.052 4.320 -0.008 0.000 0.209 10 K C 2.327 178.951 176.600 0.041 0.000 1.048 10 K CA 1.819 58.129 56.287 0.038 0.000 0.927 10 K CB -0.746 31.791 32.500 0.062 0.000 0.712 10 K HN 0.448 nan 8.250 nan 0.000 0.441 11 c N 2.042 120.671 118.600 0.049 0.000 2.385 11 c HA -0.170 4.395 4.570 -0.008 0.000 0.275 11 c C 2.360 176.468 174.090 0.030 0.000 1.207 11 c CA 1.286 57.651 56.329 0.060 0.000 1.760 11 c CB -0.498 42.067 42.510 0.092 0.000 2.051 11 c HN 0.352 nan 8.230 nan 0.000 0.467 12 K N 0.262 120.662 120.400 0.001 0.000 2.243 12 K HA 0.238 4.553 4.320 -0.008 0.000 0.201 12 K C 0.680 177.293 176.600 0.021 0.000 1.051 12 K CA 0.976 57.262 56.287 -0.002 0.000 0.970 12 K CB -0.159 32.319 32.500 -0.038 0.000 0.755 12 K HN 0.582 nan 8.250 nan 0.000 0.465 13 I N 1.853 122.444 120.570 0.036 0.000 2.698 13 I HA 0.144 4.309 4.170 -0.008 0.000 0.276 13 I C -2.087 174.066 176.117 0.060 0.000 1.166 13 I CA -1.771 59.569 61.300 0.068 0.000 1.101 13 I CB 1.841 39.923 38.000 0.137 0.000 1.305 13 I HN -0.216 nan 8.210 nan 0.000 0.526 14 P HA -0.176 nan 4.420 nan 0.000 0.218 14 P C 1.417 178.734 177.300 0.029 0.000 1.146 14 P CA 1.250 64.372 63.100 0.036 0.000 0.813 14 P CB 0.154 31.871 31.700 0.029 0.000 0.778 15 S N -2.924 112.789 115.700 0.022 0.000 2.603 15 S HA 0.118 4.583 4.470 -0.008 0.000 0.220 15 S C 0.948 175.545 174.600 -0.005 0.000 0.967 15 S CA -0.249 57.952 58.200 0.003 0.000 0.920 15 S CB -0.594 62.599 63.200 -0.012 0.000 0.773 15 S HN 0.036 nan 8.310 nan 0.000 0.529 16 S N 1.068 116.782 115.700 0.025 0.000 2.638 16 S HA 0.450 4.915 4.470 -0.008 0.000 0.298 16 S C -0.890 173.737 174.600 0.045 0.000 1.111 16 S CA -0.596 57.620 58.200 0.026 0.000 1.027 16 S CB 1.018 64.290 63.200 0.120 0.000 1.064 16 S HN 0.228 nan 8.310 nan 0.000 0.525 17 E N 3.273 123.487 120.200 0.023 0.000 2.376 17 E HA 0.263 4.608 4.350 -0.008 0.000 0.236 17 E C -1.915 174.728 176.600 0.072 0.000 0.962 17 E CA -2.179 54.245 56.400 0.040 0.000 0.768 17 E CB 1.340 31.048 29.700 0.013 0.000 1.236 17 E HN 0.435 nan 8.360 nan 0.000 0.431 18 P HA -0.154 nan 4.420 nan 0.000 0.216 18 P C 1.416 178.838 177.300 0.203 0.000 1.150 18 P CA 0.871 64.151 63.100 0.300 0.000 0.843 18 P CB 0.362 32.177 31.700 0.191 0.000 0.787 19 L N -2.345 118.953 121.223 0.125 0.000 2.353 19 L HA -0.143 4.192 4.340 -0.008 0.000 0.220 19 L C 1.922 178.846 176.870 0.089 0.000 1.133 19 L CA 0.878 55.786 54.840 0.114 0.000 0.798 19 L CB -0.522 41.599 42.059 0.103 0.000 0.922 19 L HN -0.021 nan 8.230 nan 0.000 0.445 20 L N -1.731 119.527 121.223 0.058 0.000 2.349 20 L HA 0.032 4.367 4.340 -0.008 0.000 0.200 20 L C 1.966 178.833 176.870 -0.004 0.000 1.064 20 L CA 1.076 55.931 54.840 0.026 0.000 0.821 20 L CB -0.626 41.434 42.059 0.003 0.000 1.027 20 L HN 0.012 nan 8.230 nan 0.000 0.476 21 D N -0.434 119.911 120.400 -0.092 0.000 2.183 21 D HA -0.067 4.567 4.640 -0.008 0.000 0.203 21 D C 1.538 177.631 176.300 -0.346 0.000 0.969 21 D CA 1.416 55.243 54.000 -0.287 0.000 0.842 21 D CB 0.103 40.514 40.800 -0.648 0.000 0.957 21 D HN 0.261 nan 8.370 nan 0.000 0.484 22 F N -0.042 119.947 119.950 0.065 0.000 2.653 22 F HA 0.205 4.729 4.527 -0.004 0.000 0.304 22 F C 0.768 176.590 175.800 0.037 0.000 1.092 22 F CA -0.680 57.300 58.000 -0.034 0.000 1.279 22 F CB 0.003 38.934 39.000 -0.115 0.000 1.044 22 F HN -0.268 nan 8.300 nan 0.000 0.564 23 N N 0.933 119.752 118.700 0.199 0.000 2.487 23 N HA 0.159 4.894 4.740 -0.008 0.000 0.292 23 N C -0.325 175.277 175.510 0.154 0.000 1.108 23 N CA -0.186 52.969 53.050 0.175 0.000 0.956 23 N CB 0.290 38.861 38.487 0.140 0.000 1.176 23 N HN 0.203 nan 8.380 nan 0.000 0.484 24 N N 0.415 119.198 118.700 0.138 0.000 2.756 24 N HA -0.279 4.456 4.740 -0.008 0.000 0.248 24 N C -1.755 173.833 175.510 0.129 0.000 1.062 24 N CA 0.449 53.561 53.050 0.103 0.000 0.696 24 N CB -1.594 36.937 38.487 0.073 0.000 0.946 24 N HN 0.487 nan 8.380 nan 0.000 0.548 25 Y N 0.554 120.857 120.300 0.006 0.000 2.361 25 Y HA 0.579 5.123 4.550 -0.010 0.000 0.337 25 Y C 1.010 176.887 175.900 -0.039 0.000 0.965 25 Y CA 0.632 58.708 58.100 -0.041 0.000 1.091 25 Y CB 1.053 39.452 38.460 -0.102 0.000 1.182 25 Y HN 0.323 nan 8.280 nan 0.000 0.450 26 G N 2.847 111.455 108.800 -0.320 0.000 2.574 26 G HA2 -0.336 3.619 3.960 -0.008 0.000 0.282 26 G HA3 -0.336 3.619 3.960 -0.008 0.000 0.282 26 G C 0.708 175.559 174.900 -0.082 0.000 1.257 26 G CA 0.141 45.109 45.100 -0.221 0.000 0.956 26 G HN 0.925 nan 8.290 nan 0.000 0.560 27 c N -1.348 117.229 118.600 -0.037 0.000 2.634 27 c HA 0.411 4.976 4.570 -0.008 0.000 0.268 27 c C 1.960 175.878 174.090 -0.286 0.000 1.322 27 c CA 1.306 57.549 56.329 -0.143 0.000 1.737 27 c CB -1.072 41.330 42.510 -0.180 0.000 1.976 27 c HN 0.498 nan 8.230 nan 0.000 0.547 28 Y N -1.297 119.026 120.300 0.038 0.000 2.430 28 Y HA 0.248 4.792 4.550 -0.009 0.000 0.254 28 Y C 1.390 177.354 175.900 0.107 0.000 1.088 28 Y CA -0.360 57.781 58.100 0.068 0.000 1.267 28 Y CB -0.185 38.315 38.460 0.066 0.000 1.204 28 Y HN 0.086 nan 8.280 nan 0.000 0.515 29 c N 2.433 121.184 118.600 0.252 0.000 2.520 29 c HA 0.639 5.204 4.570 -0.008 0.000 0.369 29 c C 1.119 175.325 174.090 0.192 0.000 1.244 29 c CA 0.292 56.758 56.329 0.230 0.000 1.677 29 c CB -1.330 41.304 42.510 0.208 0.000 2.324 29 c HN 0.780 nan 8.230 nan 0.000 0.557 30 G N 3.087 112.006 108.800 0.199 0.000 2.422 30 G HA2 -0.052 3.903 3.960 -0.008 0.000 0.607 30 G HA3 -0.052 3.903 3.960 -0.008 0.000 0.607 30 G C -0.742 174.238 174.900 0.132 0.000 1.270 30 G CA -1.130 44.065 45.100 0.158 0.000 0.992 30 G HN 0.687 nan 8.290 nan 0.000 0.499 31 L N 1.750 123.032 121.223 0.099 0.000 2.640 31 L HA 0.331 4.666 4.340 -0.008 0.000 0.280 31 L C 1.832 178.732 176.870 0.050 0.000 1.229 31 L CA 1.838 56.724 54.840 0.076 0.000 0.919 31 L CB -0.420 41.668 42.059 0.049 0.000 1.168 31 L HN 2.497 nan 8.230 nan 0.000 0.496 32 G N 2.900 111.737 108.800 0.062 0.000 2.601 32 G HA2 0.101 4.056 3.960 -0.008 0.000 0.261 32 G HA3 0.101 4.056 3.960 -0.008 0.000 0.261 32 G C 0.035 174.930 174.900 -0.009 0.000 1.289 32 G CA -0.344 44.773 45.100 0.029 0.000 0.920 32 G HN 1.489 nan 8.290 nan 0.000 0.571 33 G N -2.393 106.320 108.800 -0.146 0.000 2.158 33 G HA2 0.684 4.639 3.960 -0.008 0.000 0.238 33 G HA3 0.684 4.639 3.960 -0.008 0.000 0.238 33 G C -0.520 174.021 174.900 -0.597 0.000 1.723 33 G CA 1.060 45.834 45.100 -0.543 0.000 0.911 33 G HN 2.804 nan 8.290 nan 0.000 0.741 34 S N 0.517 115.732 115.700 -0.808 0.000 2.611 34 S HA 1.057 5.522 4.470 -0.008 0.000 0.268 34 S C 0.462 174.915 174.600 -0.244 0.000 1.156 34 S CA 0.415 58.430 58.200 -0.307 0.000 0.817 34 S CB 1.412 64.543 63.200 -0.116 0.000 1.122 34 S HN 3.045 nan 8.310 nan 0.000 0.466 35 G N 0.365 109.173 108.800 0.013 0.000 2.698 35 G HA2 0.084 4.039 3.960 -0.008 0.000 0.225 35 G HA3 0.084 4.039 3.960 -0.008 0.000 0.225 35 G C -0.439 174.571 174.900 0.183 0.000 1.345 35 G CA -0.358 44.771 45.100 0.049 0.000 0.871 35 G HN 1.505 nan 8.290 nan 0.000 0.540 36 T N 3.203 117.828 114.554 0.119 0.000 2.806 36 T HA 0.568 4.913 4.350 -0.008 0.000 0.290 36 T C -2.136 172.647 174.700 0.138 0.000 0.966 36 T CA -0.403 61.768 62.100 0.118 0.000 1.060 36 T CB 1.499 70.397 68.868 0.050 0.000 0.927 36 T HN 0.504 nan 8.240 nan 0.000 0.485 37 P HA 0.025 nan 4.420 nan 0.000 0.264 37 P C 1.213 178.509 177.300 -0.007 0.000 1.193 37 P CA -0.273 62.888 63.100 0.102 0.000 0.763 37 P CB 0.468 32.169 31.700 0.001 0.000 0.810 38 V N 0.040 119.895 119.914 -0.099 0.000 2.667 38 V HA -0.033 4.082 4.120 -0.008 0.000 0.252 38 V C 0.510 176.476 176.094 -0.214 0.000 1.065 38 V CA 1.732 63.878 62.300 -0.256 0.000 1.083 38 V CB -1.105 30.347 31.823 -0.619 0.000 0.692 38 V HN 0.604 nan 8.190 nan 0.000 0.468 39 D N -2.754 117.576 120.400 -0.116 0.000 2.838 39 D HA 0.209 4.844 4.640 -0.008 0.000 0.334 39 D C 0.255 176.571 176.300 0.027 0.000 1.315 39 D CA -0.162 53.840 54.000 0.002 0.000 0.917 39 D CB 0.034 40.892 40.800 0.097 0.000 1.435 39 D HN -0.129 nan 8.370 nan 0.000 0.517 40 D N -0.686 119.741 120.400 0.045 0.000 2.144 40 D HA -0.061 4.574 4.640 -0.008 0.000 0.200 40 D C 1.868 178.181 176.300 0.022 0.000 0.978 40 D CA 0.690 54.708 54.000 0.030 0.000 0.833 40 D CB 0.026 40.847 40.800 0.035 0.000 0.961 40 D HN 0.230 nan 8.370 nan 0.000 0.470 41 L N 1.324 122.555 121.223 0.013 0.000 2.083 41 L HA -0.138 4.197 4.340 -0.008 0.000 0.209 41 L C 1.595 178.433 176.870 -0.052 0.000 1.083 41 L CA 1.786 56.571 54.840 -0.092 0.000 0.752 41 L CB -0.619 41.290 42.059 -0.250 0.000 0.899 41 L HN -0.192 nan 8.230 nan 0.000 0.433 42 D N -0.662 119.780 120.400 0.070 0.000 2.178 42 D HA -0.161 4.474 4.640 -0.008 0.000 0.201 42 D C 2.305 178.629 176.300 0.041 0.000 0.980 42 D CA 0.988 55.058 54.000 0.116 0.000 0.842 42 D CB 0.092 40.956 40.800 0.106 0.000 0.948 42 D HN 0.315 nan 8.370 nan 0.000 0.472 43 R N -0.594 119.901 120.500 -0.008 0.000 2.092 43 R HA -0.051 4.284 4.340 -0.008 0.000 0.231 43 R C 2.559 178.842 176.300 -0.028 0.000 1.119 43 R CA 1.053 57.114 56.100 -0.066 0.000 0.970 43 R CB -0.469 29.803 30.300 -0.047 0.000 0.864 43 R HN 0.283 nan 8.270 nan 0.000 0.440 44 c N -0.085 118.543 118.600 0.048 0.000 2.398 44 c HA -0.194 4.371 4.570 -0.008 0.000 0.276 44 c C 2.915 177.134 174.090 0.214 0.000 1.222 44 c CA 0.413 56.834 56.329 0.153 0.000 1.746 44 c CB -0.916 41.780 42.510 0.311 0.000 2.039 44 c HN 0.622 nan 8.230 nan 0.000 0.470 45 c N -0.187 118.543 118.600 0.217 0.000 2.429 45 c HA -0.155 4.410 4.570 -0.008 0.000 0.277 45 c C 2.796 176.976 174.090 0.150 0.000 1.262 45 c CA 1.302 57.791 56.329 0.266 0.000 1.733 45 c CB -1.606 41.058 42.510 0.258 0.000 2.010 45 c HN 0.706 nan 8.230 nan 0.000 0.483 46 Q N 0.635 120.384 119.800 -0.085 0.000 2.061 46 Q HA -0.214 4.121 4.340 -0.008 0.000 0.204 46 Q C 2.033 177.920 176.000 -0.188 0.000 0.984 46 Q CA 2.354 57.882 55.803 -0.458 0.000 0.846 46 Q CB -0.223 27.933 28.738 -0.971 0.000 0.902 46 Q HN 0.637 nan 8.270 nan 0.000 0.421 47 T N 0.322 114.813 114.554 -0.105 0.000 2.708 47 T HA -0.200 4.145 4.350 -0.008 0.000 0.266 47 T C 1.591 176.264 174.700 -0.044 0.000 1.037 47 T CA 1.400 63.463 62.100 -0.062 0.000 1.146 47 T CB -0.492 68.354 68.868 -0.038 0.000 0.865 47 T HN 0.474 nan 8.240 nan 0.000 0.435 48 H N 1.104 120.116 119.070 -0.096 0.000 2.389 48 H HA -0.094 4.457 4.556 -0.008 0.000 0.299 48 H C 1.632 176.844 175.328 -0.193 0.000 1.081 48 H CA 1.459 57.394 56.048 -0.188 0.000 1.345 48 H CB -0.092 29.541 29.762 -0.215 0.000 1.393 48 H HN 0.231 nan 8.280 nan 0.000 0.520 49 D N 0.503 120.843 120.400 -0.100 0.000 2.097 49 D HA -0.138 4.497 4.640 -0.008 0.000 0.195 49 D C 1.978 178.243 176.300 -0.059 0.000 0.989 49 D CA 0.776 54.736 54.000 -0.066 0.000 0.827 49 D CB -0.331 40.553 40.800 0.140 0.000 0.966 49 D HN 0.387 nan 8.370 nan 0.000 0.456 50 N N 0.048 118.726 118.700 -0.038 0.000 2.166 50 N HA -0.127 4.608 4.740 -0.008 0.000 0.186 50 N C 1.932 177.450 175.510 0.014 0.000 1.019 50 N CA 0.402 53.449 53.050 -0.006 0.000 0.856 50 N CB -0.728 37.748 38.487 -0.017 0.000 0.993 50 N HN 0.231 nan 8.380 nan 0.000 0.426 51 c N 0.393 118.975 118.600 -0.030 0.000 2.432 51 c HA -0.112 4.453 4.570 -0.008 0.000 0.277 51 c C 2.457 176.649 174.090 0.170 0.000 1.249 51 c CA 0.373 56.722 56.329 0.032 0.000 1.725 51 c CB -1.294 41.138 42.510 -0.130 0.000 2.028 51 c HN 0.361 nan 8.230 nan 0.000 0.477 52 Y N 1.146 121.309 120.300 -0.228 0.000 2.181 52 Y HA -0.092 4.454 4.550 -0.007 0.000 0.288 52 Y C 2.469 178.317 175.900 -0.086 0.000 1.146 52 Y CA 1.655 59.638 58.100 -0.194 0.000 1.164 52 Y CB -0.744 37.527 38.460 -0.316 0.000 0.982 52 Y HN 0.343 nan 8.280 nan 0.000 0.515 53 K N -0.378 120.081 120.400 0.099 0.000 2.147 53 K HA -0.221 4.094 4.320 -0.008 0.000 0.205 53 K C 2.148 178.761 176.600 0.020 0.000 1.049 53 K CA 1.357 57.676 56.287 0.053 0.000 0.936 53 K CB -0.102 32.429 32.500 0.052 0.000 0.722 53 K HN 0.144 nan 8.250 nan 0.000 0.446 54 Q N 0.247 120.076 119.800 0.048 0.000 2.123 54 Q HA 0.006 4.341 4.340 -0.008 0.000 0.199 54 Q C 1.801 177.701 176.000 -0.167 0.000 0.966 54 Q CA 1.530 57.327 55.803 -0.011 0.000 0.845 54 Q CB -0.183 28.617 28.738 0.103 0.000 0.907 54 Q HN 0.282 nan 8.270 nan 0.000 0.439 55 A N 0.906 123.672 122.820 -0.089 0.000 1.892 55 A HA -0.284 4.031 4.320 -0.008 0.000 0.218 55 A C 1.940 179.381 177.584 -0.239 0.000 1.188 55 A CA 2.038 53.921 52.037 -0.256 0.000 0.631 55 A CB -0.572 18.396 19.000 -0.053 0.000 0.822 55 A HN 0.445 nan 8.150 nan 0.000 0.447 56 K N -0.155 120.158 120.400 -0.145 0.000 2.152 56 K HA -0.147 4.168 4.320 -0.008 0.000 0.206 56 K C 1.700 178.233 176.600 -0.111 0.000 1.048 56 K CA 1.635 57.855 56.287 -0.111 0.000 0.933 56 K CB -0.150 32.315 32.500 -0.059 0.000 0.721 56 K HN 0.470 nan 8.250 nan 0.000 0.447 57 K N 0.636 120.959 120.400 -0.127 0.000 2.459 57 K HA 0.083 4.398 4.320 -0.008 0.000 0.193 57 K C 0.192 176.700 176.600 -0.153 0.000 1.030 57 K CA 0.084 56.301 56.287 -0.116 0.000 1.026 57 K CB 0.048 32.487 32.500 -0.101 0.000 0.809 57 K HN 0.088 nan 8.250 nan 0.000 0.504 58 L N 2.081 123.171 121.223 -0.222 0.000 2.416 58 L HA -0.035 4.300 4.340 -0.008 0.000 0.272 58 L C 1.557 178.330 176.870 -0.162 0.000 1.161 58 L CA -0.335 54.358 54.840 -0.246 0.000 0.845 58 L CB 0.437 42.268 42.059 -0.380 0.000 1.119 58 L HN 0.089 nan 8.230 nan 0.000 0.464 59 D N 1.367 121.688 120.400 -0.132 0.000 2.133 59 D HA -0.203 4.432 4.640 -0.008 0.000 0.195 59 D C 1.966 178.216 176.300 -0.085 0.000 0.997 59 D CA 2.019 55.964 54.000 -0.092 0.000 0.840 59 D CB 0.326 41.080 40.800 -0.077 0.000 0.947 59 D HN 0.687 nan 8.370 nan 0.000 0.452 60 S N -0.793 114.849 115.700 -0.097 0.000 2.383 60 S HA -0.129 4.336 4.470 -0.008 0.000 0.227 60 S C 2.579 177.133 174.600 -0.078 0.000 1.026 60 S CA 1.162 59.315 58.200 -0.078 0.000 0.981 60 S CB -0.861 62.294 63.200 -0.076 0.000 0.818 60 S HN 0.394 nan 8.310 nan 0.000 0.472 61 c N 1.695 120.231 118.600 -0.107 0.000 2.457 61 c HA 0.215 4.780 4.570 -0.008 0.000 0.278 61 c C 2.761 176.806 174.090 -0.076 0.000 1.309 61 c CA 0.474 56.744 56.329 -0.097 0.000 1.735 61 c CB -0.943 41.487 42.510 -0.134 0.000 1.992 61 c HN 0.618 nan 8.230 nan 0.000 0.493 62 K N 1.158 121.511 120.400 -0.079 0.000 2.228 62 K HA -0.059 4.256 4.320 -0.008 0.000 0.202 62 K C 1.828 178.402 176.600 -0.043 0.000 1.051 62 K CA 1.192 57.444 56.287 -0.059 0.000 0.960 62 K CB -0.084 32.379 32.500 -0.062 0.000 0.743 62 K HN 0.562 nan 8.250 nan 0.000 0.458 63 V N -1.058 118.830 119.914 -0.044 0.000 2.759 63 V HA -0.144 3.970 4.120 -0.008 0.000 0.256 63 V C 1.716 177.796 176.094 -0.024 0.000 1.080 63 V CA 1.247 63.528 62.300 -0.032 0.000 1.101 63 V CB -0.454 31.351 31.823 -0.031 0.000 0.698 63 V HN 0.137 nan 8.190 nan 0.000 0.477 64 L N -0.218 120.988 121.223 -0.027 0.000 2.416 64 L HA 0.381 4.716 4.340 -0.008 0.000 0.188 64 L C 1.003 177.864 176.870 -0.015 0.000 1.145 64 L CA 1.150 55.979 54.840 -0.019 0.000 0.826 64 L CB 0.395 42.443 42.059 -0.019 0.000 1.064 64 L HN 0.353 nan 8.230 nan 0.000 0.490 65 V N 2.046 121.947 119.914 -0.022 0.000 6.140 65 V HA -0.137 3.978 4.120 -0.008 0.000 0.380 65 V C 0.061 176.150 176.094 -0.008 0.000 0.439 65 V CA 0.159 62.450 62.300 -0.015 0.000 1.263 65 V CB -1.673 30.147 31.823 -0.006 0.000 1.416 65 V HN 0.697 nan 8.190 nan 0.000 0.625 66 D N 1.330 121.716 120.400 -0.024 0.000 2.348 66 D HA 0.332 4.967 4.640 -0.008 0.000 0.272 66 D C -0.029 176.264 176.300 -0.012 0.000 1.237 66 D CA -0.313 53.673 54.000 -0.024 0.000 1.042 66 D CB 0.756 41.518 40.800 -0.063 0.000 1.117 66 D HN 0.441 nan 8.370 nan 0.000 0.548 67 N N -1.020 117.661 118.700 -0.032 0.000 2.600 67 N HA 0.176 4.911 4.740 -0.008 0.000 0.272 67 N C -2.514 172.843 175.510 -0.256 0.000 1.095 67 N CA -0.861 52.184 53.050 -0.008 0.000 0.993 67 N CB 2.123 40.734 38.487 0.206 0.000 1.603 67 N HN 0.085 nan 8.380 nan 0.000 0.526 68 P HA -0.048 nan 4.420 nan 0.000 0.261 68 P C -0.562 176.187 177.300 -0.918 0.000 1.277 68 P CA 1.177 63.698 63.100 -0.966 0.000 0.748 68 P CB -0.416 30.644 31.700 -1.066 0.000 1.062 69 Y N -4.388 115.932 120.300 0.033 0.000 2.926 69 Y HA 0.275 4.820 4.550 -0.009 0.000 0.258 69 Y C 0.960 176.889 175.900 0.049 0.000 1.110 69 Y CA -0.490 57.649 58.100 0.065 0.000 1.224 69 Y CB -1.075 37.457 38.460 0.121 0.000 1.276 69 Y HN -0.085 nan 8.280 nan 0.000 0.595 70 T N -4.302 110.330 114.554 0.130 0.000 3.130 70 T HA 0.256 4.601 4.350 -0.008 0.000 0.288 70 T C -0.193 174.536 174.700 0.048 0.000 0.936 70 T CA -0.289 61.882 62.100 0.119 0.000 0.897 70 T CB -0.353 68.592 68.868 0.129 0.000 1.178 70 T HN 0.088 nan 8.240 nan 0.000 0.543 71 N N 2.307 120.996 118.700 -0.019 0.000 2.462 71 N HA 0.313 5.048 4.740 -0.008 0.000 0.242 71 N C -0.832 174.637 175.510 -0.068 0.000 1.010 71 N CA -0.397 52.645 53.050 -0.013 0.000 0.939 71 N CB 0.415 38.894 38.487 -0.013 0.000 1.127 71 N HN 0.053 nan 8.380 nan 0.000 0.509 72 N N 3.341 122.032 118.700 -0.015 0.000 2.968 72 N HA 0.068 4.803 4.740 -0.008 0.000 0.271 72 N C -0.965 174.538 175.510 -0.011 0.000 1.174 72 N CA -0.147 52.875 53.050 -0.045 0.000 1.096 72 N CB -0.227 38.342 38.487 0.137 0.000 1.403 72 N HN 0.547 nan 8.380 nan 0.000 0.522 73 Y N -1.205 119.073 120.300 -0.035 0.000 2.340 73 Y HA 0.607 5.151 4.550 -0.009 0.000 0.327 73 Y C 0.774 176.709 175.900 0.059 0.000 1.321 73 Y CA -1.278 56.822 58.100 0.001 0.000 1.433 73 Y CB 0.400 38.841 38.460 -0.032 0.000 1.373 73 Y HN 0.014 nan 8.280 nan 0.000 0.538 74 S N 0.802 116.704 115.700 0.337 0.000 2.532 74 S HA 0.734 5.199 4.470 -0.008 0.000 0.301 74 S C -1.501 173.316 174.600 0.362 0.000 1.083 74 S CA -0.475 57.868 58.200 0.238 0.000 1.025 74 S CB 0.455 63.728 63.200 0.122 0.000 1.056 74 S HN 0.853 nan 8.310 nan 0.000 0.494 75 Y N 0.449 120.849 120.300 0.167 0.000 2.670 75 Y HA 0.795 5.341 4.550 -0.008 0.000 0.334 75 Y C -0.774 175.189 175.900 0.104 0.000 1.185 75 Y CA -0.854 57.330 58.100 0.140 0.000 1.053 75 Y CB 0.732 39.300 38.460 0.181 0.000 1.298 75 Y HN 0.687 nan 8.280 nan 0.000 0.459 76 S N 0.433 116.172 115.700 0.066 0.000 2.661 76 S HA 0.743 5.208 4.470 -0.008 0.000 0.285 76 S C -1.653 173.044 174.600 0.161 0.000 1.138 76 S CA -0.605 57.575 58.200 -0.033 0.000 0.855 76 S CB 1.547 64.745 63.200 -0.005 0.000 1.136 76 S HN 1.515 nan 8.310 nan 0.000 0.484 77 c N 2.693 121.353 118.600 0.100 0.000 2.522 77 c HA 0.854 5.419 4.570 -0.008 0.000 0.344 77 c C -0.670 173.463 174.090 0.072 0.000 1.104 77 c CA 0.169 56.579 56.329 0.135 0.000 1.317 77 c CB 0.037 42.660 42.510 0.188 0.000 1.896 77 c HN 1.205 nan 8.230 nan 0.000 0.443 78 S N 4.242 119.978 115.700 0.060 0.000 2.594 78 S HA 0.587 5.052 4.470 -0.008 0.000 0.296 78 S C -0.219 174.403 174.600 0.036 0.000 1.124 78 S CA -0.430 57.794 58.200 0.040 0.000 1.011 78 S CB 1.130 64.348 63.200 0.030 0.000 1.016 78 S HN 1.019 nan 8.310 nan 0.000 0.485 79 N N 2.329 121.047 118.700 0.031 0.000 2.725 79 N HA -0.225 4.510 4.740 -0.008 0.000 0.249 79 N C -0.366 175.160 175.510 0.028 0.000 1.103 79 N CA 1.182 54.247 53.050 0.026 0.000 0.707 79 N CB -1.973 36.526 38.487 0.021 0.000 1.043 79 N HN 1.000 nan 8.380 nan 0.000 0.553 80 N N -2.178 116.543 118.700 0.035 0.000 2.782 80 N HA -0.222 4.513 4.740 -0.008 0.000 0.251 80 N C -1.324 174.205 175.510 0.031 0.000 1.101 80 N CA 1.235 54.305 53.050 0.034 0.000 0.764 80 N CB -0.710 37.793 38.487 0.026 0.000 1.122 80 N HN 0.630 nan 8.380 nan 0.000 0.561 81 E N 0.512 120.736 120.200 0.039 0.000 2.187 81 E HA 0.522 4.867 4.350 -0.008 0.000 0.268 81 E C -0.420 176.216 176.600 0.061 0.000 0.896 81 E CA -0.663 55.759 56.400 0.036 0.000 0.766 81 E CB 1.865 31.583 29.700 0.031 0.000 1.142 81 E HN 0.166 nan 8.360 nan 0.000 0.408 82 I N 2.357 122.960 120.570 0.055 0.000 2.331 82 I HA 0.226 4.391 4.170 -0.008 0.000 0.292 82 I C -0.347 175.822 176.117 0.086 0.000 0.998 82 I CA -0.281 61.077 61.300 0.096 0.000 1.267 82 I CB 1.475 39.495 38.000 0.034 0.000 1.386 82 I HN 0.389 nan 8.210 nan 0.000 0.476 83 T N 4.607 119.241 114.554 0.134 0.000 2.815 83 T HA 0.277 4.622 4.350 -0.008 0.000 0.289 83 T C -0.348 174.436 174.700 0.140 0.000 1.000 83 T CA -0.417 61.740 62.100 0.096 0.000 0.958 83 T CB 0.811 69.720 68.868 0.069 0.000 0.944 83 T HN 0.479 nan 8.240 nan 0.000 0.442 84 c N 2.787 121.443 118.600 0.094 0.000 2.637 84 c HA 0.444 5.009 4.570 -0.008 0.000 0.418 84 c C 1.526 175.667 174.090 0.085 0.000 1.319 84 c CA -0.261 56.129 56.329 0.102 0.000 1.949 84 c CB 0.098 42.603 42.510 -0.009 0.000 2.639 84 c HN 0.955 nan 8.230 nan 0.000 0.594 85 S N 2.403 118.172 115.700 0.114 0.000 2.533 85 S HA 0.019 4.484 4.470 -0.008 0.000 0.282 85 S C 1.300 175.930 174.600 0.050 0.000 1.304 85 S CA -0.152 58.095 58.200 0.079 0.000 1.063 85 S CB 0.729 63.983 63.200 0.091 0.000 0.881 85 S HN 0.848 nan 8.310 nan 0.000 0.493 86 S N 3.285 119.006 115.700 0.035 0.000 2.419 86 S HA -0.094 4.371 4.470 -0.008 0.000 0.235 86 S C 1.567 176.182 174.600 0.025 0.000 1.019 86 S CA 1.283 59.497 58.200 0.023 0.000 0.982 86 S CB -0.290 62.921 63.200 0.019 0.000 0.789 86 S HN 0.849 nan 8.310 nan 0.000 0.490 87 E N 0.813 121.033 120.200 0.034 0.000 2.418 87 E HA 0.008 4.353 4.350 -0.008 0.000 0.197 87 E C 0.082 176.706 176.600 0.040 0.000 1.026 87 E CA 0.015 56.436 56.400 0.035 0.000 0.862 87 E CB -0.093 29.630 29.700 0.038 0.000 0.799 87 E HN 0.599 nan 8.360 nan 0.000 0.518 88 N N 2.558 121.287 118.700 0.048 0.000 2.483 88 N HA -0.035 4.700 4.740 -0.008 0.000 0.264 88 N C -0.104 175.423 175.510 0.028 0.000 1.197 88 N CA -0.509 52.571 53.050 0.051 0.000 0.927 88 N CB 0.414 38.931 38.487 0.050 0.000 1.065 88 N HN 0.160 nan 8.380 nan 0.000 0.461 89 N N 1.447 120.163 118.700 0.027 0.000 2.294 89 N HA 0.096 4.831 4.740 -0.008 0.000 0.248 89 N C 0.877 176.391 175.510 0.006 0.000 1.300 89 N CA -0.252 52.806 53.050 0.013 0.000 0.925 89 N CB 0.180 38.673 38.487 0.010 0.000 1.188 89 N HN 0.489 nan 8.380 nan 0.000 0.512 90 A N -0.439 122.380 122.820 -0.000 0.000 1.927 90 A HA -0.238 4.077 4.320 -0.008 0.000 0.220 90 A C 2.509 180.095 177.584 0.004 0.000 1.185 90 A CA 1.989 54.026 52.037 0.001 0.000 0.639 90 A CB -1.425 17.566 19.000 -0.015 0.000 0.820 90 A HN 0.837 nan 8.150 nan 0.000 0.451 91 c N -0.436 118.152 118.600 -0.020 0.000 2.473 91 c HA -0.079 4.486 4.570 -0.008 0.000 0.279 91 c C 2.580 176.657 174.090 -0.022 0.000 1.250 91 c CA 1.522 57.830 56.329 -0.034 0.000 1.713 91 c CB -1.390 41.086 42.510 -0.057 0.000 2.066 91 c HN 0.715 nan 8.230 nan 0.000 0.474 92 E N 0.686 120.876 120.200 -0.017 0.000 2.097 92 E HA -0.200 4.145 4.350 -0.008 0.000 0.196 92 E C 2.352 178.878 176.600 -0.124 0.000 1.000 92 E CA 1.547 57.936 56.400 -0.018 0.000 0.804 92 E CB -0.295 29.448 29.700 0.071 0.000 0.740 92 E HN 0.767 nan 8.360 nan 0.000 0.454 93 A N 0.811 123.592 122.820 -0.066 0.000 1.898 93 A HA -0.168 4.147 4.320 -0.008 0.000 0.216 93 A C 1.974 179.482 177.584 -0.126 0.000 1.181 93 A CA 0.995 52.974 52.037 -0.096 0.000 0.620 93 A CB -0.680 18.301 19.000 -0.032 0.000 0.819 93 A HN 0.325 nan 8.150 nan 0.000 0.442 94 F N 0.622 120.458 119.950 -0.190 0.000 2.102 94 F HA -0.166 4.356 4.527 -0.008 0.000 0.298 94 F C 1.985 177.626 175.800 -0.264 0.000 1.105 94 F CA 1.869 59.755 58.000 -0.190 0.000 1.239 94 F CB -0.219 38.687 39.000 -0.157 0.000 0.991 94 F HN 0.175 nan 8.300 nan 0.000 0.474 95 I N -0.713 119.761 120.570 -0.160 0.000 2.208 95 I HA -0.369 3.796 4.170 -0.008 0.000 0.245 95 I C 2.788 178.538 176.117 -0.612 0.000 1.097 95 I CA 1.366 62.427 61.300 -0.399 0.000 1.363 95 I CB -0.708 37.028 38.000 -0.441 0.000 1.051 95 I HN 0.390 nan 8.210 nan 0.000 0.413 96 c N 1.029 119.100 118.600 -0.881 0.000 2.422 96 c HA -0.182 4.383 4.570 -0.008 0.000 0.279 96 c C 2.639 176.432 174.090 -0.496 0.000 1.305 96 c CA 1.793 57.510 56.329 -1.019 0.000 1.757 96 c CB -1.415 40.572 42.510 -0.871 0.000 1.962 96 c HN 0.559 nan 8.230 nan 0.000 0.499 97 N N -0.490 117.955 118.700 -0.424 0.000 2.171 97 N HA -0.081 4.654 4.740 -0.008 0.000 0.184 97 N C 1.739 177.044 175.510 -0.342 0.000 1.021 97 N CA 2.074 54.916 53.050 -0.346 0.000 0.854 97 N CB -0.489 37.778 38.487 -0.367 0.000 0.994 97 N HN 0.586 nan 8.380 nan 0.000 0.426 98 c N 0.008 118.365 118.600 -0.404 0.000 2.413 98 c HA -0.035 4.530 4.570 -0.008 0.000 0.276 98 c C 2.801 176.811 174.090 -0.134 0.000 1.236 98 c CA 1.014 57.180 56.329 -0.272 0.000 1.735 98 c CB -1.518 40.886 42.510 -0.176 0.000 2.031 98 c HN 0.612 nan 8.230 nan 0.000 0.474 99 A N 0.148 122.859 122.820 -0.183 0.000 1.898 99 A HA -0.182 4.133 4.320 -0.008 0.000 0.216 99 A C 2.272 179.776 177.584 -0.132 0.000 1.181 99 A CA 1.678 53.549 52.037 -0.276 0.000 0.620 99 A CB -0.629 18.244 19.000 -0.213 0.000 0.819 99 A HN 0.655 nan 8.150 nan 0.000 0.442 100 R N -0.327 120.072 120.500 -0.167 0.000 2.081 100 R HA -0.162 4.173 4.340 -0.008 0.000 0.235 100 R C 1.797 178.012 176.300 -0.143 0.000 1.131 100 R CA 1.763 57.776 56.100 -0.145 0.000 0.960 100 R CB -0.318 29.900 30.300 -0.136 0.000 0.856 100 R HN 0.484 nan 8.270 nan 0.000 0.436 101 N N 0.675 119.285 118.700 -0.150 0.000 2.084 101 N HA -0.143 4.592 4.740 -0.008 0.000 0.190 101 N C 1.612 177.036 175.510 -0.143 0.000 1.030 101 N CA 1.734 54.706 53.050 -0.130 0.000 0.849 101 N CB -0.509 37.898 38.487 -0.132 0.000 1.012 101 N HN 0.339 nan 8.380 nan 0.000 0.423 102 A N 0.875 123.591 122.820 -0.173 0.000 1.865 102 A HA -0.061 4.254 4.320 -0.008 0.000 0.217 102 A C 2.353 179.565 177.584 -0.620 0.000 1.191 102 A CA 2.276 54.126 52.037 -0.311 0.000 0.623 102 A CB -1.153 17.629 19.000 -0.363 0.000 0.826 102 A HN 0.331 nan 8.150 nan 0.000 0.444 103 A N -0.146 122.380 122.820 -0.491 0.000 1.892 103 A HA -0.158 4.157 4.320 -0.008 0.000 0.218 103 A C 2.152 179.562 177.584 -0.289 0.000 1.188 103 A CA 1.756 53.476 52.037 -0.528 0.000 0.631 103 A CB -0.697 18.114 19.000 -0.315 0.000 0.822 103 A HN 0.523 nan 8.150 nan 0.000 0.447 104 I N -1.083 119.383 120.570 -0.173 0.000 2.226 104 I HA -0.294 3.871 4.170 -0.008 0.000 0.245 104 I C 2.693 178.787 176.117 -0.039 0.000 1.100 104 I CA 1.217 62.467 61.300 -0.083 0.000 1.374 104 I CB -0.470 37.492 38.000 -0.063 0.000 1.057 104 I HN 0.564 nan 8.210 nan 0.000 0.413 105 c N 0.917 119.493 118.600 -0.041 0.000 2.413 105 c HA -0.240 4.325 4.570 -0.008 0.000 0.276 105 c C 2.830 177.013 174.090 0.156 0.000 1.236 105 c CA 0.832 57.191 56.329 0.050 0.000 1.735 105 c CB -1.090 41.462 42.510 0.070 0.000 2.031 105 c HN 0.436 nan 8.230 nan 0.000 0.474 106 F N 2.218 122.067 119.950 -0.169 0.000 2.126 106 F HA -0.105 4.418 4.527 -0.005 0.000 0.299 106 F C 2.894 178.624 175.800 -0.116 0.000 1.096 106 F CA 1.845 59.696 58.000 -0.248 0.000 1.255 106 F CB -1.453 37.190 39.000 -0.595 0.000 0.997 106 F HN 0.416 nan 8.300 nan 0.000 0.479 107 S N -1.057 114.705 115.700 0.104 0.000 2.515 107 S HA -0.104 4.361 4.470 -0.008 0.000 0.231 107 S C 1.596 176.237 174.600 0.069 0.000 0.987 107 S CA 0.718 58.963 58.200 0.076 0.000 0.936 107 S CB -0.203 63.016 63.200 0.032 0.000 0.766 107 S HN 0.138 nan 8.310 nan 0.000 0.528 108 K N 1.122 121.561 120.400 0.065 0.000 2.358 108 K HA 0.350 4.665 4.320 -0.008 0.000 0.197 108 K C 0.118 176.752 176.600 0.057 0.000 1.025 108 K CA 0.043 56.361 56.287 0.051 0.000 1.104 108 K CB 1.083 33.605 32.500 0.035 0.000 0.855 108 K HN 0.533 nan 8.250 nan 0.000 0.531 109 V N -1.847 118.110 119.914 0.072 0.000 2.960 109 V HA 0.723 4.838 4.120 -0.008 0.000 0.315 109 V C -2.620 173.527 176.094 0.089 0.000 1.087 109 V CA -2.597 59.743 62.300 0.067 0.000 0.982 109 V CB 1.548 33.402 31.823 0.050 0.000 1.039 109 V HN -0.147 nan 8.190 nan 0.000 0.437 110 P HA 0.289 nan 4.420 nan 0.000 0.272 110 P C -1.620 175.777 177.300 0.161 0.000 1.230 110 P CA 0.088 63.261 63.100 0.122 0.000 0.788 110 P CB 0.191 31.953 31.700 0.103 0.000 0.949 111 Y N 1.707 122.044 120.300 0.061 0.000 2.328 111 Y HA 0.329 4.871 4.550 -0.014 0.000 0.337 111 Y C -0.322 175.663 175.900 0.143 0.000 0.966 111 Y CA -0.632 57.510 58.100 0.069 0.000 1.136 111 Y CB 0.819 39.268 38.460 -0.018 0.000 1.170 111 Y HN 0.235 nan 8.280 nan 0.000 0.470 112 N N 6.903 125.725 118.700 0.204 0.000 2.621 112 N HA 0.101 4.836 4.740 -0.008 0.000 0.237 112 N C 0.637 176.170 175.510 0.037 0.000 0.997 112 N CA -0.367 52.755 53.050 0.120 0.000 0.918 112 N CB 1.560 40.054 38.487 0.012 0.000 1.122 112 N HN 0.616 nan 8.380 nan 0.000 0.510 113 K N 1.395 121.911 120.400 0.194 0.000 2.160 113 K HA -0.170 4.145 4.320 -0.008 0.000 0.206 113 K C 1.539 178.109 176.600 -0.050 0.000 1.047 113 K CA 1.079 57.474 56.287 0.180 0.000 0.930 113 K CB 0.164 32.777 32.500 0.188 0.000 0.720 113 K HN 0.640 nan 8.250 nan 0.000 0.450 114 E N -0.497 119.594 120.200 -0.181 0.000 2.331 114 E HA -0.206 4.139 4.350 -0.008 0.000 0.199 114 E C 0.824 177.248 176.600 -0.293 0.000 1.008 114 E CA 1.322 57.575 56.400 -0.246 0.000 0.843 114 E CB -0.521 28.997 29.700 -0.303 0.000 0.761 114 E HN 0.580 nan 8.360 nan 0.000 0.507 115 H N 0.108 118.995 119.070 -0.305 0.000 2.551 115 H HA 0.158 4.714 4.556 -0.001 0.000 0.271 115 H C 0.308 175.239 175.328 -0.663 0.000 0.984 115 H CA -0.350 55.373 56.048 -0.541 0.000 1.164 115 H CB 0.480 29.735 29.762 -0.844 0.000 1.437 115 H HN -0.103 nan 8.280 nan 0.000 0.550 116 K N 1.444 121.666 120.400 -0.295 0.000 2.322 116 K HA 0.006 4.321 4.320 -0.008 0.000 0.283 116 K C -0.414 176.145 176.600 -0.067 0.000 1.042 116 K CA -0.232 55.987 56.287 -0.115 0.000 0.958 116 K CB -0.102 32.447 32.500 0.081 0.000 0.984 116 K HN 0.293 nan 8.250 nan 0.000 0.473 117 N N 2.115 120.793 118.700 -0.036 0.000 2.708 117 N HA -0.207 4.527 4.740 -0.008 0.000 0.255 117 N C -0.808 174.678 175.510 -0.040 0.000 1.046 117 N CA 0.165 53.203 53.050 -0.020 0.000 0.715 117 N CB -0.674 37.812 38.487 -0.002 0.000 0.895 117 N HN 0.391 nan 8.380 nan 0.000 0.545 118 L N 1.135 122.320 121.223 -0.064 0.000 2.380 118 L HA 0.265 4.600 4.340 -0.008 0.000 0.273 118 L C 0.464 177.307 176.870 -0.045 0.000 1.138 118 L CA 0.217 55.021 54.840 -0.061 0.000 0.832 118 L CB 0.790 42.794 42.059 -0.092 0.000 1.124 118 L HN 0.257 nan 8.230 nan 0.000 0.454 119 D N 3.975 124.354 120.400 -0.036 0.000 2.348 119 D HA 0.029 4.664 4.640 -0.008 0.000 0.253 119 D C 0.646 176.923 176.300 -0.038 0.000 1.161 119 D CA -0.124 53.858 54.000 -0.031 0.000 0.876 119 D CB 0.958 41.745 40.800 -0.023 0.000 1.160 119 D HN 0.284 nan 8.370 nan 0.000 0.459 120 K N 3.615 123.991 120.400 -0.041 0.000 2.664 120 K HA -0.129 4.186 4.320 -0.008 0.000 0.193 120 K C 1.498 178.071 176.600 -0.044 0.000 1.028 120 K CA 0.357 56.613 56.287 -0.052 0.000 1.005 120 K CB -0.435 32.031 32.500 -0.056 0.000 0.815 120 K HN 0.629 nan 8.250 nan 0.000 0.496 121 K N 0.651 121.032 120.400 -0.033 0.000 2.155 121 K HA -0.035 4.280 4.320 -0.008 0.000 0.203 121 K C 0.715 177.299 176.600 -0.027 0.000 1.052 121 K CA 0.923 57.194 56.287 -0.026 0.000 0.948 121 K CB 0.039 32.527 32.500 -0.019 0.000 0.728 121 K HN 0.011 nan 8.250 nan 0.000 0.448 122 N N 0.731 119.412 118.700 -0.032 0.000 2.515 122 N HA 0.008 4.743 4.740 -0.008 0.000 0.191 122 N C 0.020 175.506 175.510 -0.039 0.000 1.182 122 N CA 0.291 53.323 53.050 -0.031 0.000 0.879 122 N CB -0.195 38.274 38.487 -0.030 0.000 0.984 122 N HN 0.211 nan 8.380 nan 0.000 0.453 123 c N 0.000 118.571 118.600 -0.048 0.000 2.653 123 c HA 0.000 4.565 4.570 -0.008 0.000 0.325 123 c CA 0.000 56.294 56.329 -0.059 0.000 1.963 123 c CB 0.000 42.446 42.510 -0.107 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568