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 1une_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 0.000 177.581 177.584 -0.006 0.000 1.274 1 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 L N 0.525 121.855 121.223 0.179 0.000 2.083 2 L HA -0.054 4.282 4.340 -0.008 0.000 0.209 2 L C 2.454 179.447 176.870 0.206 0.000 1.083 2 L CA 3.034 58.030 54.840 0.259 0.000 0.752 2 L CB -0.592 41.632 42.059 0.276 0.000 0.899 2 L HN 0.894 nan 8.230 nan 0.000 0.433 3 W N -0.650 120.723 121.300 0.122 0.000 2.358 3 W HA -0.243 4.412 4.660 -0.009 0.000 0.303 3 W C 1.800 178.386 176.519 0.112 0.000 1.208 3 W CA 1.059 58.462 57.345 0.098 0.000 1.274 3 W CB -1.319 28.183 29.460 0.069 0.000 1.138 3 W HN 0.240 nan 8.180 nan 0.000 0.515 4 Q N 0.146 119.502 119.800 -0.741 0.000 2.079 4 Q HA -0.135 4.200 4.340 -0.008 0.000 0.200 4 Q C 2.204 178.057 176.000 -0.244 0.000 0.974 4 Q CA 1.992 57.408 55.803 -0.646 0.000 0.840 4 Q CB -1.060 27.006 28.738 -1.120 0.000 0.898 4 Q HN 0.189 nan 8.270 nan 0.000 0.430 5 F N 1.958 121.768 119.950 -0.233 0.000 2.095 5 F HA -0.214 4.309 4.527 -0.007 0.000 0.298 5 F C 1.926 177.670 175.800 -0.093 0.000 1.104 5 F CA 1.467 59.391 58.000 -0.127 0.000 1.232 5 F CB -0.760 38.242 39.000 0.003 0.000 0.987 5 F HN 0.216 nan 8.300 nan 0.000 0.475 6 N N 0.302 118.990 118.700 -0.020 0.000 2.104 6 N HA -0.169 4.566 4.740 -0.008 0.000 0.190 6 N C 2.107 177.613 175.510 -0.006 0.000 1.024 6 N CA 1.592 54.609 53.050 -0.056 0.000 0.853 6 N CB -0.634 37.896 38.487 0.072 0.000 1.008 6 N HN 0.414 nan 8.380 nan 0.000 0.424 7 G N 1.001 109.844 108.800 0.073 0.000 2.422 7 G HA2 -0.178 3.777 3.960 -0.008 0.000 0.218 7 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.218 7 G C 1.687 176.637 174.900 0.084 0.000 1.146 7 G CA 0.406 45.604 45.100 0.163 0.000 0.769 7 G HN 0.275 nan 8.290 nan 0.000 0.547 8 M N -0.077 119.457 119.600 -0.110 0.000 2.117 8 M HA 0.043 4.518 4.480 -0.008 0.000 0.262 8 M C 2.565 178.816 176.300 -0.081 0.000 1.065 8 M CA 1.172 56.393 55.300 -0.132 0.000 1.114 8 M CB -0.326 32.155 32.600 -0.198 0.000 1.361 8 M HN 0.214 nan 8.290 nan 0.000 0.408 9 I N 0.067 120.546 120.570 -0.152 0.000 2.226 9 I HA -0.316 3.849 4.170 -0.008 0.000 0.245 9 I C 2.221 178.321 176.117 -0.028 0.000 1.100 9 I CA 1.429 62.637 61.300 -0.153 0.000 1.374 9 I CB -0.459 37.393 38.000 -0.247 0.000 1.057 9 I HN 0.252 nan 8.210 nan 0.000 0.413 10 K N -0.077 120.330 120.400 0.012 0.000 2.147 10 K HA -0.202 4.114 4.320 -0.008 0.000 0.205 10 K C 2.291 178.925 176.600 0.056 0.000 1.049 10 K CA 1.394 57.712 56.287 0.052 0.000 0.936 10 K CB -0.441 32.101 32.500 0.070 0.000 0.722 10 K HN 0.447 nan 8.250 nan 0.000 0.446 11 c N 1.601 120.240 118.600 0.065 0.000 2.429 11 c HA -0.071 4.494 4.570 -0.008 0.000 0.277 11 c C 2.214 176.331 174.090 0.044 0.000 1.262 11 c CA 0.974 57.349 56.329 0.076 0.000 1.733 11 c CB -0.351 42.230 42.510 0.118 0.000 2.010 11 c HN 0.314 nan 8.230 nan 0.000 0.483 12 K N 0.421 120.833 120.400 0.021 0.000 2.243 12 K HA 0.265 4.580 4.320 -0.008 0.000 0.201 12 K C 0.549 177.164 176.600 0.024 0.000 1.051 12 K CA 0.916 57.209 56.287 0.011 0.000 0.970 12 K CB -0.048 32.440 32.500 -0.020 0.000 0.755 12 K HN 0.549 nan 8.250 nan 0.000 0.465 13 I N 1.843 122.434 120.570 0.036 0.000 2.698 13 I HA 0.152 4.317 4.170 -0.008 0.000 0.276 13 I C -2.138 174.011 176.117 0.053 0.000 1.166 13 I CA -1.701 59.633 61.300 0.057 0.000 1.101 13 I CB 1.878 39.942 38.000 0.105 0.000 1.305 13 I HN -0.230 nan 8.210 nan 0.000 0.526 14 P HA -0.141 nan 4.420 nan 0.000 0.223 14 P C 1.358 178.673 177.300 0.025 0.000 1.144 14 P CA 1.078 64.198 63.100 0.034 0.000 0.783 14 P CB 0.165 31.882 31.700 0.028 0.000 0.771 15 S N -3.295 112.415 115.700 0.017 0.000 2.593 15 S HA 0.132 4.597 4.470 -0.008 0.000 0.217 15 S C 0.985 175.576 174.600 -0.016 0.000 0.966 15 S CA -0.267 57.931 58.200 -0.003 0.000 0.914 15 S CB -0.482 62.708 63.200 -0.016 0.000 0.776 15 S HN -0.017 nan 8.310 nan 0.000 0.523 16 S N 1.274 116.981 115.700 0.013 0.000 2.608 16 S HA 0.422 4.887 4.470 -0.008 0.000 0.291 16 S C -0.790 173.825 174.600 0.025 0.000 1.146 16 S CA -0.557 57.649 58.200 0.010 0.000 1.043 16 S CB 0.845 64.122 63.200 0.128 0.000 1.037 16 S HN 0.256 nan 8.310 nan 0.000 0.520 17 E N 3.666 123.861 120.200 -0.007 0.000 2.376 17 E HA 0.251 4.596 4.350 -0.008 0.000 0.236 17 E C -1.881 174.736 176.600 0.028 0.000 0.962 17 E CA -2.178 54.228 56.400 0.010 0.000 0.768 17 E CB 1.290 30.981 29.700 -0.014 0.000 1.236 17 E HN 0.417 nan 8.360 nan 0.000 0.431 18 P HA -0.175 nan 4.420 nan 0.000 0.216 18 P C 1.407 178.788 177.300 0.136 0.000 1.150 18 P CA 1.032 64.262 63.100 0.217 0.000 0.843 18 P CB 0.325 32.112 31.700 0.145 0.000 0.787 19 L N -2.255 119.016 121.223 0.079 0.000 2.275 19 L HA -0.131 4.205 4.340 -0.008 0.000 0.215 19 L C 2.197 179.094 176.870 0.044 0.000 1.119 19 L CA 0.797 55.679 54.840 0.071 0.000 0.790 19 L CB -0.672 41.428 42.059 0.067 0.000 0.919 19 L HN -0.026 nan 8.230 nan 0.000 0.443 20 L N -0.969 120.260 121.223 0.010 0.000 2.221 20 L HA -0.027 4.308 4.340 -0.008 0.000 0.202 20 L C 2.072 178.903 176.870 -0.064 0.000 1.074 20 L CA 1.484 56.313 54.840 -0.018 0.000 0.795 20 L CB -0.751 41.288 42.059 -0.033 0.000 0.960 20 L HN 0.130 nan 8.230 nan 0.000 0.458 21 D N -0.996 119.305 120.400 -0.165 0.000 2.137 21 D HA -0.073 4.562 4.640 -0.008 0.000 0.202 21 D C 1.822 177.827 176.300 -0.490 0.000 0.970 21 D CA 1.328 55.081 54.000 -0.412 0.000 0.837 21 D CB 0.079 40.414 40.800 -0.776 0.000 0.981 21 D HN 0.244 nan 8.370 nan 0.000 0.475 22 F N -0.012 119.941 119.950 0.005 0.000 2.721 22 F HA 0.191 4.715 4.527 -0.004 0.000 0.301 22 F C 0.834 176.632 175.800 -0.004 0.000 1.096 22 F CA -0.631 57.322 58.000 -0.077 0.000 1.308 22 F CB -0.125 38.719 39.000 -0.261 0.000 1.086 22 F HN -0.259 nan 8.300 nan 0.000 0.587 23 N N 1.028 119.817 118.700 0.149 0.000 2.529 23 N HA 0.097 4.832 4.740 -0.008 0.000 0.278 23 N C -0.269 175.320 175.510 0.131 0.000 1.146 23 N CA 0.174 53.309 53.050 0.140 0.000 0.980 23 N CB 0.083 38.634 38.487 0.107 0.000 1.124 23 N HN 0.178 nan 8.380 nan 0.000 0.458 24 N N 0.733 119.511 118.700 0.129 0.000 2.746 24 N HA -0.276 4.460 4.740 -0.008 0.000 0.250 24 N C -1.903 173.684 175.510 0.127 0.000 1.055 24 N CA 0.464 53.574 53.050 0.100 0.000 0.699 24 N CB -1.240 37.285 38.487 0.062 0.000 0.919 24 N HN 0.488 nan 8.380 nan 0.000 0.548 25 Y N 0.395 120.702 120.300 0.011 0.000 2.391 25 Y HA 0.582 5.127 4.550 -0.008 0.000 0.341 25 Y C 0.890 176.783 175.900 -0.012 0.000 0.965 25 Y CA 0.708 58.793 58.100 -0.025 0.000 1.067 25 Y CB 1.078 39.500 38.460 -0.064 0.000 1.199 25 Y HN 0.313 nan 8.280 nan 0.000 0.450 26 G N 2.842 111.495 108.800 -0.244 0.000 2.575 26 G HA2 -0.320 3.635 3.960 -0.008 0.000 0.267 26 G HA3 -0.320 3.635 3.960 -0.008 0.000 0.267 26 G C 0.701 175.580 174.900 -0.035 0.000 1.264 26 G CA -0.003 45.014 45.100 -0.139 0.000 0.935 26 G HN 0.923 nan 8.290 nan 0.000 0.568 27 c N -1.284 117.322 118.600 0.010 0.000 2.533 27 c HA 0.373 4.939 4.570 -0.008 0.000 0.272 27 c C 2.052 176.000 174.090 -0.236 0.000 1.371 27 c CA 1.435 57.700 56.329 -0.107 0.000 1.758 27 c CB -1.106 41.323 42.510 -0.134 0.000 1.972 27 c HN 0.499 nan 8.230 nan 0.000 0.522 28 Y N -1.331 119.012 120.300 0.072 0.000 2.467 28 Y HA 0.237 4.781 4.550 -0.009 0.000 0.259 28 Y C 1.468 177.450 175.900 0.136 0.000 1.084 28 Y CA -0.298 57.861 58.100 0.098 0.000 1.275 28 Y CB -0.241 38.278 38.460 0.098 0.000 1.208 28 Y HN 0.076 nan 8.280 nan 0.000 0.511 29 c N 2.518 121.295 118.600 0.294 0.000 2.520 29 c HA 0.631 5.197 4.570 -0.008 0.000 0.369 29 c C 1.117 175.331 174.090 0.207 0.000 1.244 29 c CA 0.341 56.822 56.329 0.253 0.000 1.677 29 c CB -1.513 41.125 42.510 0.213 0.000 2.324 29 c HN 0.761 nan 8.230 nan 0.000 0.557 30 G N 3.035 111.960 108.800 0.210 0.000 2.316 30 G HA2 0.021 3.977 3.960 -0.008 0.000 0.349 30 G HA3 0.021 3.977 3.960 -0.008 0.000 0.349 30 G C -0.883 174.102 174.900 0.141 0.000 1.274 30 G CA -1.171 44.026 45.100 0.161 0.000 1.018 30 G HN 0.628 nan 8.290 nan 0.000 0.486 31 L N 1.605 122.884 121.223 0.093 0.000 2.525 31 L HA 0.389 4.724 4.340 -0.008 0.000 0.278 31 L C 1.776 178.679 176.870 0.054 0.000 1.218 31 L CA 1.360 56.240 54.840 0.067 0.000 0.878 31 L CB -0.333 41.743 42.059 0.029 0.000 1.127 31 L HN 2.395 nan 8.230 nan 0.000 0.492 32 G N 2.234 111.074 108.800 0.068 0.000 2.645 32 G HA2 0.148 4.103 3.960 -0.008 0.000 0.246 32 G HA3 0.148 4.103 3.960 -0.008 0.000 0.246 32 G C 0.037 174.935 174.900 -0.004 0.000 1.322 32 G CA -0.352 44.768 45.100 0.033 0.000 0.898 32 G HN 1.503 nan 8.290 nan 0.000 0.573 33 G N -2.392 106.315 108.800 -0.155 0.000 2.177 33 G HA2 0.668 4.623 3.960 -0.008 0.000 0.202 33 G HA3 0.668 4.623 3.960 -0.008 0.000 0.202 33 G C -0.480 174.044 174.900 -0.626 0.000 1.581 33 G CA 0.939 45.703 45.100 -0.560 0.000 0.983 33 G HN 2.771 nan 8.290 nan 0.000 0.689 34 S N 0.620 115.837 115.700 -0.806 0.000 2.615 34 S HA 1.058 5.523 4.470 -0.008 0.000 0.269 34 S C 0.551 175.007 174.600 -0.240 0.000 1.161 34 S CA 0.256 58.267 58.200 -0.316 0.000 0.817 34 S CB 1.505 64.624 63.200 -0.135 0.000 1.131 34 S HN 2.951 nan 8.310 nan 0.000 0.467 35 G N 0.371 109.174 108.800 0.005 0.000 2.681 35 G HA2 0.047 4.002 3.960 -0.008 0.000 0.220 35 G HA3 0.047 4.002 3.960 -0.008 0.000 0.220 35 G C -0.442 174.563 174.900 0.175 0.000 1.353 35 G CA -0.351 44.778 45.100 0.048 0.000 0.872 35 G HN 1.446 nan 8.290 nan 0.000 0.557 36 T N 3.390 118.015 114.554 0.119 0.000 2.806 36 T HA 0.573 4.918 4.350 -0.008 0.000 0.290 36 T C -2.103 172.690 174.700 0.156 0.000 0.966 36 T CA -0.371 61.805 62.100 0.127 0.000 1.060 36 T CB 1.490 70.390 68.868 0.054 0.000 0.927 36 T HN 0.521 nan 8.240 nan 0.000 0.485 37 P HA 0.027 nan 4.420 nan 0.000 0.265 37 P C 1.167 178.488 177.300 0.034 0.000 1.193 37 P CA -0.300 62.891 63.100 0.152 0.000 0.765 37 P CB 0.462 32.180 31.700 0.030 0.000 0.823 38 V N -0.440 119.450 119.914 -0.041 0.000 2.871 38 V HA 0.017 4.133 4.120 -0.008 0.000 0.256 38 V C 0.428 176.444 176.094 -0.131 0.000 1.082 38 V CA 1.604 63.782 62.300 -0.204 0.000 1.105 38 V CB -1.049 30.433 31.823 -0.569 0.000 0.713 38 V HN 0.617 nan 8.190 nan 0.000 0.473 39 D N -2.645 117.752 120.400 -0.006 0.000 2.851 39 D HA 0.166 4.801 4.640 -0.008 0.000 0.339 39 D C 0.266 176.619 176.300 0.088 0.000 1.347 39 D CA -0.102 53.950 54.000 0.086 0.000 0.888 39 D CB -0.016 40.909 40.800 0.208 0.000 1.431 39 D HN -0.083 nan 8.370 nan 0.000 0.509 40 D N -0.630 119.823 120.400 0.088 0.000 2.144 40 D HA -0.085 4.550 4.640 -0.008 0.000 0.199 40 D C 1.910 178.250 176.300 0.067 0.000 0.984 40 D CA 0.838 54.877 54.000 0.065 0.000 0.834 40 D CB 0.198 41.033 40.800 0.059 0.000 0.955 40 D HN 0.192 nan 8.370 nan 0.000 0.465 41 L N 1.576 122.839 121.223 0.067 0.000 2.046 41 L HA -0.153 4.183 4.340 -0.008 0.000 0.208 41 L C 1.717 178.602 176.870 0.025 0.000 1.077 41 L CA 1.810 56.637 54.840 -0.022 0.000 0.747 41 L CB -0.630 41.290 42.059 -0.233 0.000 0.896 41 L HN -0.199 nan 8.230 nan 0.000 0.432 42 D N -0.557 119.928 120.400 0.142 0.000 2.144 42 D HA -0.208 4.427 4.640 -0.008 0.000 0.199 42 D C 2.378 178.729 176.300 0.085 0.000 0.984 42 D CA 1.035 55.147 54.000 0.187 0.000 0.834 42 D CB 0.010 40.932 40.800 0.203 0.000 0.955 42 D HN 0.270 nan 8.370 nan 0.000 0.465 43 R N -0.632 119.889 120.500 0.034 0.000 2.096 43 R HA -0.095 4.241 4.340 -0.008 0.000 0.235 43 R C 2.452 178.748 176.300 -0.008 0.000 1.127 43 R CA 1.204 57.282 56.100 -0.037 0.000 0.968 43 R CB -0.326 29.963 30.300 -0.017 0.000 0.861 43 R HN 0.279 nan 8.270 nan 0.000 0.440 44 c N -0.684 117.963 118.600 0.078 0.000 2.413 44 c HA -0.166 4.399 4.570 -0.008 0.000 0.276 44 c C 2.822 177.028 174.090 0.193 0.000 1.248 44 c CA 0.398 56.816 56.329 0.149 0.000 1.742 44 c CB -0.887 41.827 42.510 0.341 0.000 2.017 44 c HN 0.652 nan 8.230 nan 0.000 0.481 45 c N -0.256 118.488 118.600 0.241 0.000 2.440 45 c HA -0.132 4.433 4.570 -0.008 0.000 0.278 45 c C 2.780 176.954 174.090 0.139 0.000 1.295 45 c CA 1.099 57.592 56.329 0.274 0.000 1.738 45 c CB -1.549 41.143 42.510 0.304 0.000 1.987 45 c HN 0.696 nan 8.230 nan 0.000 0.492 46 Q N 0.740 120.472 119.800 -0.112 0.000 2.050 46 Q HA -0.205 4.130 4.340 -0.008 0.000 0.202 46 Q C 2.042 177.933 176.000 -0.182 0.000 0.980 46 Q CA 2.276 57.795 55.803 -0.474 0.000 0.840 46 Q CB -0.234 27.950 28.738 -0.922 0.000 0.898 46 Q HN 0.616 nan 8.270 nan 0.000 0.424 47 T N 0.352 114.842 114.554 -0.107 0.000 2.720 47 T HA -0.211 4.134 4.350 -0.008 0.000 0.268 47 T C 1.576 176.251 174.700 -0.040 0.000 1.037 47 T CA 1.445 63.506 62.100 -0.064 0.000 1.144 47 T CB -0.485 68.353 68.868 -0.049 0.000 0.864 47 T HN 0.468 nan 8.240 nan 0.000 0.444 48 H N 0.975 119.969 119.070 -0.126 0.000 2.353 48 H HA -0.108 4.443 4.556 -0.007 0.000 0.300 48 H C 1.773 176.952 175.328 -0.248 0.000 1.090 48 H CA 1.638 57.549 56.048 -0.228 0.000 1.327 48 H CB -0.043 29.577 29.762 -0.236 0.000 1.383 48 H HN 0.238 nan 8.280 nan 0.000 0.508 49 D N 0.360 120.702 120.400 -0.096 0.000 2.104 49 D HA -0.142 4.493 4.640 -0.008 0.000 0.194 49 D C 1.977 178.258 176.300 -0.033 0.000 0.994 49 D CA 0.847 54.816 54.000 -0.052 0.000 0.830 49 D CB -0.372 40.526 40.800 0.163 0.000 0.959 49 D HN 0.377 nan 8.370 nan 0.000 0.452 50 N N -0.120 118.567 118.700 -0.022 0.000 2.166 50 N HA -0.123 4.613 4.740 -0.008 0.000 0.186 50 N C 1.878 177.398 175.510 0.017 0.000 1.019 50 N CA 0.404 53.456 53.050 0.003 0.000 0.856 50 N CB -0.754 37.725 38.487 -0.012 0.000 0.993 50 N HN 0.230 nan 8.380 nan 0.000 0.426 51 c N 0.376 118.959 118.600 -0.028 0.000 2.425 51 c HA -0.101 4.465 4.570 -0.008 0.000 0.277 51 c C 2.388 176.587 174.090 0.182 0.000 1.280 51 c CA 0.325 56.676 56.329 0.037 0.000 1.744 51 c CB -1.319 41.127 42.510 -0.106 0.000 1.989 51 c HN 0.358 nan 8.230 nan 0.000 0.491 52 Y N 1.339 121.517 120.300 -0.203 0.000 2.242 52 Y HA -0.059 4.487 4.550 -0.007 0.000 0.291 52 Y C 2.479 178.297 175.900 -0.137 0.000 1.137 52 Y CA 1.258 59.223 58.100 -0.225 0.000 1.181 52 Y CB -0.749 37.492 38.460 -0.364 0.000 0.989 52 Y HN 0.419 nan 8.280 nan 0.000 0.527 53 K N -0.473 119.972 120.400 0.075 0.000 2.057 53 K HA -0.242 4.073 4.320 -0.008 0.000 0.207 53 K C 2.128 178.722 176.600 -0.010 0.000 1.049 53 K CA 1.545 57.848 56.287 0.026 0.000 0.931 53 K CB -0.151 32.373 32.500 0.040 0.000 0.714 53 K HN 0.132 nan 8.250 nan 0.000 0.440 54 Q N 0.829 120.643 119.800 0.023 0.000 2.084 54 Q HA -0.081 4.255 4.340 -0.008 0.000 0.202 54 Q C 1.859 177.734 176.000 -0.208 0.000 0.978 54 Q CA 1.826 57.613 55.803 -0.026 0.000 0.844 54 Q CB -0.306 28.500 28.738 0.113 0.000 0.898 54 Q HN 0.318 nan 8.270 nan 0.000 0.426 55 A N 0.475 123.199 122.820 -0.160 0.000 1.940 55 A HA -0.237 4.078 4.320 -0.008 0.000 0.219 55 A C 1.854 179.261 177.584 -0.296 0.000 1.176 55 A CA 1.836 53.655 52.037 -0.364 0.000 0.631 55 A CB -0.469 18.469 19.000 -0.104 0.000 0.814 55 A HN 0.403 nan 8.150 nan 0.000 0.446 56 K N -0.468 119.816 120.400 -0.193 0.000 2.439 56 K HA -0.038 4.277 4.320 -0.008 0.000 0.197 56 K C 1.384 177.900 176.600 -0.139 0.000 1.041 56 K CA 1.122 57.318 56.287 -0.151 0.000 0.970 56 K CB -0.014 32.423 32.500 -0.104 0.000 0.773 56 K HN 0.445 nan 8.250 nan 0.000 0.479 57 K N 0.386 120.686 120.400 -0.166 0.000 2.367 57 K HA 0.157 4.472 4.320 -0.008 0.000 0.194 57 K C 0.072 176.568 176.600 -0.174 0.000 1.027 57 K CA -0.071 56.132 56.287 -0.141 0.000 1.075 57 K CB 0.366 32.797 32.500 -0.115 0.000 0.845 57 K HN 0.030 nan 8.250 nan 0.000 0.529 58 L N 1.961 123.031 121.223 -0.255 0.000 2.410 58 L HA -0.019 4.316 4.340 -0.008 0.000 0.273 58 L C 1.252 178.023 176.870 -0.165 0.000 1.152 58 L CA -0.192 54.494 54.840 -0.257 0.000 0.855 58 L CB 0.569 42.397 42.059 -0.385 0.000 1.129 58 L HN 0.082 nan 8.230 nan 0.000 0.463 59 D N 1.150 121.475 120.400 -0.124 0.000 2.123 59 D HA -0.199 4.436 4.640 -0.008 0.000 0.196 59 D C 2.040 178.292 176.300 -0.080 0.000 0.992 59 D CA 1.894 55.843 54.000 -0.086 0.000 0.833 59 D CB 0.352 41.112 40.800 -0.066 0.000 0.954 59 D HN 0.664 nan 8.370 nan 0.000 0.455 60 S N -0.982 114.666 115.700 -0.086 0.000 2.370 60 S HA -0.202 4.263 4.470 -0.008 0.000 0.226 60 S C 2.469 177.027 174.600 -0.071 0.000 1.033 60 S CA 1.223 59.383 58.200 -0.067 0.000 1.011 60 S CB -1.006 62.158 63.200 -0.059 0.000 0.852 60 S HN 0.427 nan 8.310 nan 0.000 0.457 61 c N 1.895 120.433 118.600 -0.104 0.000 2.440 61 c HA 0.121 4.686 4.570 -0.008 0.000 0.278 61 c C 2.837 176.879 174.090 -0.080 0.000 1.295 61 c CA 0.676 56.946 56.329 -0.100 0.000 1.738 61 c CB -0.996 41.425 42.510 -0.148 0.000 1.987 61 c HN 0.634 nan 8.230 nan 0.000 0.492 62 K N 1.227 121.578 120.400 -0.083 0.000 2.026 62 K HA -0.139 4.176 4.320 -0.008 0.000 0.208 62 K C 1.929 178.502 176.600 -0.044 0.000 1.048 62 K CA 1.822 58.072 56.287 -0.063 0.000 0.929 62 K CB -0.371 32.091 32.500 -0.063 0.000 0.713 62 K HN 0.551 nan 8.250 nan 0.000 0.439 63 V N -0.574 119.315 119.914 -0.042 0.000 2.594 63 V HA -0.136 3.980 4.120 -0.008 0.000 0.253 63 V C 1.721 177.801 176.094 -0.023 0.000 1.069 63 V CA 1.485 63.768 62.300 -0.029 0.000 1.082 63 V CB -0.685 31.122 31.823 -0.027 0.000 0.680 63 V HN 0.201 nan 8.190 nan 0.000 0.469 64 L N 0.144 121.351 121.223 -0.027 0.000 2.554 64 L HA 0.183 4.519 4.340 -0.008 0.000 0.226 64 L C 1.232 178.092 176.870 -0.016 0.000 1.137 64 L CA 0.231 55.060 54.840 -0.018 0.000 0.863 64 L CB 0.034 42.083 42.059 -0.018 0.000 0.985 64 L HN 0.289 nan 8.230 nan 0.000 0.451 65 V N -0.174 119.727 119.914 -0.022 0.000 5.487 65 V HA -0.312 3.803 4.120 -0.008 0.000 0.302 65 V C 0.286 176.370 176.094 -0.018 0.000 0.511 65 V CA 1.116 63.405 62.300 -0.018 0.000 0.684 65 V CB -2.119 29.700 31.823 -0.007 0.000 0.458 65 V HN 0.576 nan 8.190 nan 0.000 1.195 66 D N 0.855 121.235 120.400 -0.034 0.000 2.329 66 D HA 0.474 5.109 4.640 -0.008 0.000 0.246 66 D C 0.164 176.430 176.300 -0.057 0.000 1.111 66 D CA -0.315 53.660 54.000 -0.040 0.000 0.941 66 D CB 0.724 41.491 40.800 -0.054 0.000 1.169 66 D HN 0.390 nan 8.370 nan 0.000 0.441 67 N N 2.163 120.830 118.700 -0.056 0.000 2.448 67 N HA 0.320 5.055 4.740 -0.008 0.000 0.279 67 N C -2.355 173.054 175.510 -0.168 0.000 1.025 67 N CA -2.124 50.882 53.050 -0.073 0.000 0.898 67 N CB 2.085 40.589 38.487 0.028 0.000 1.303 67 N HN 0.096 nan 8.380 nan 0.000 0.495 68 P HA -0.105 nan 4.420 nan 0.000 0.217 68 P C 0.566 177.541 177.300 -0.542 0.000 1.148 68 P CA 1.320 64.009 63.100 -0.684 0.000 0.828 68 P CB 0.059 30.995 31.700 -1.272 0.000 0.783 69 Y N -0.598 119.610 120.300 -0.153 0.000 2.421 69 Y HA -0.076 4.469 4.550 -0.008 0.000 0.292 69 Y C 2.088 178.014 175.900 0.042 0.000 1.136 69 Y CA 1.556 59.673 58.100 0.028 0.000 1.255 69 Y CB -1.575 36.941 38.460 0.093 0.000 0.991 69 Y HN 0.112 nan 8.280 nan 0.000 0.552 70 T N -4.098 110.540 114.554 0.140 0.000 3.040 70 T HA 0.152 4.498 4.350 -0.008 0.000 0.266 70 T C 0.244 174.981 174.700 0.062 0.000 1.005 70 T CA -0.461 61.711 62.100 0.120 0.000 0.906 70 T CB -0.741 68.198 68.868 0.118 0.000 1.082 70 T HN 0.067 nan 8.240 nan 0.000 0.531 71 N N 2.444 121.148 118.700 0.006 0.000 2.359 71 N HA 0.021 4.756 4.740 -0.008 0.000 0.261 71 N C -0.021 175.472 175.510 -0.028 0.000 1.267 71 N CA 0.124 53.181 53.050 0.011 0.000 0.864 71 N CB 0.286 38.787 38.487 0.023 0.000 1.063 71 N HN 0.162 nan 8.380 nan 0.000 0.474 72 N N 2.374 121.086 118.700 0.019 0.000 2.920 72 N HA 0.105 4.840 4.740 -0.008 0.000 0.310 72 N C -1.246 174.261 175.510 -0.004 0.000 1.384 72 N CA -0.513 52.541 53.050 0.006 0.000 1.083 72 N CB -0.168 38.394 38.487 0.124 0.000 1.389 72 N HN 0.490 nan 8.380 nan 0.000 0.521 73 Y N -1.601 118.702 120.300 0.005 0.000 2.296 73 Y HA 0.545 5.090 4.550 -0.008 0.000 0.343 73 Y C 0.208 176.142 175.900 0.058 0.000 1.292 73 Y CA -1.033 57.077 58.100 0.017 0.000 1.490 73 Y CB 0.293 38.740 38.460 -0.022 0.000 1.359 73 Y HN -0.110 nan 8.280 nan 0.000 0.599 74 S N 1.166 117.081 115.700 0.357 0.000 2.532 74 S HA 0.634 5.099 4.470 -0.008 0.000 0.301 74 S C -1.527 173.319 174.600 0.409 0.000 1.083 74 S CA -0.661 57.710 58.200 0.284 0.000 1.025 74 S CB 1.113 64.411 63.200 0.164 0.000 1.056 74 S HN 0.776 nan 8.310 nan 0.000 0.494 75 Y N -0.781 119.622 120.300 0.171 0.000 2.670 75 Y HA 0.812 5.357 4.550 -0.008 0.000 0.334 75 Y C -0.866 175.094 175.900 0.099 0.000 1.185 75 Y CA -1.265 56.916 58.100 0.135 0.000 1.053 75 Y CB 0.688 39.253 38.460 0.175 0.000 1.298 75 Y HN 0.633 nan 8.280 nan 0.000 0.459 76 S N 0.689 116.284 115.700 -0.175 0.000 2.570 76 S HA 0.660 5.126 4.470 -0.008 0.000 0.286 76 S C -1.596 173.000 174.600 -0.007 0.000 1.099 76 S CA -0.676 57.377 58.200 -0.246 0.000 0.913 76 S CB 1.420 64.563 63.200 -0.095 0.000 1.085 76 S HN 1.384 nan 8.310 nan 0.000 0.480 77 c N 2.818 121.413 118.600 -0.009 0.000 2.301 77 c HA 0.830 5.395 4.570 -0.008 0.000 0.323 77 c C -0.526 173.591 174.090 0.045 0.000 1.265 77 c CA -0.086 56.302 56.329 0.098 0.000 1.503 77 c CB -0.233 42.373 42.510 0.159 0.000 2.195 77 c HN 0.861 nan 8.230 nan 0.000 0.477 78 S N 5.821 121.547 115.700 0.044 0.000 2.659 78 S HA 0.434 4.899 4.470 -0.008 0.000 0.312 78 S C -0.402 174.215 174.600 0.028 0.000 1.114 78 S CA -0.506 57.710 58.200 0.027 0.000 1.063 78 S CB 0.879 64.090 63.200 0.018 0.000 0.996 78 S HN 0.897 nan 8.310 nan 0.000 0.478 79 N N 2.786 121.502 118.700 0.026 0.000 2.714 79 N HA -0.207 4.529 4.740 -0.008 0.000 0.253 79 N C -0.344 175.182 175.510 0.026 0.000 1.024 79 N CA 0.993 54.057 53.050 0.023 0.000 0.726 79 N CB -1.837 36.661 38.487 0.017 0.000 0.908 79 N HN 0.961 nan 8.380 nan 0.000 0.542 80 N N -1.603 117.118 118.700 0.035 0.000 2.741 80 N HA -0.261 4.474 4.740 -0.008 0.000 0.250 80 N C -0.463 175.066 175.510 0.033 0.000 1.115 80 N CA 1.426 54.497 53.050 0.036 0.000 0.724 80 N CB -0.506 37.997 38.487 0.027 0.000 1.090 80 N HN 0.807 nan 8.380 nan 0.000 0.558 81 E N 0.793 121.016 120.200 0.039 0.000 2.210 81 E HA 0.481 4.826 4.350 -0.008 0.000 0.266 81 E C -0.830 175.805 176.600 0.059 0.000 0.883 81 E CA -0.728 55.692 56.400 0.034 0.000 0.761 81 E CB 1.152 30.866 29.700 0.023 0.000 1.156 81 E HN 0.190 nan 8.360 nan 0.000 0.412 82 I N 3.047 123.652 120.570 0.059 0.000 2.385 82 I HA 0.250 4.415 4.170 -0.008 0.000 0.294 82 I C -0.221 175.944 176.117 0.081 0.000 0.988 82 I CA -0.315 61.049 61.300 0.106 0.000 1.265 82 I CB 1.894 39.936 38.000 0.070 0.000 1.388 82 I HN 0.427 nan 8.210 nan 0.000 0.480 83 T N 4.861 119.488 114.554 0.122 0.000 2.847 83 T HA 0.259 4.604 4.350 -0.008 0.000 0.291 83 T C -0.545 174.223 174.700 0.113 0.000 0.998 83 T CA -0.326 61.820 62.100 0.077 0.000 0.967 83 T CB 0.778 69.676 68.868 0.049 0.000 0.954 83 T HN 0.512 nan 8.240 nan 0.000 0.441 84 c N 3.037 121.673 118.600 0.060 0.000 2.585 84 c HA 0.457 5.022 4.570 -0.008 0.000 0.406 84 c C 1.492 175.617 174.090 0.059 0.000 1.312 84 c CA -0.363 56.001 56.329 0.058 0.000 1.924 84 c CB -0.046 42.428 42.510 -0.059 0.000 2.578 84 c HN 0.943 nan 8.230 nan 0.000 0.580 85 S N 2.710 118.468 115.700 0.096 0.000 2.549 85 S HA -0.001 4.464 4.470 -0.008 0.000 0.286 85 S C 1.295 175.922 174.600 0.045 0.000 1.314 85 S CA -0.159 58.082 58.200 0.069 0.000 1.062 85 S CB 0.633 63.886 63.200 0.088 0.000 0.865 85 S HN 0.843 nan 8.310 nan 0.000 0.498 86 S N 3.510 119.229 115.700 0.031 0.000 2.447 86 S HA -0.060 4.405 4.470 -0.008 0.000 0.233 86 S C 1.455 176.071 174.600 0.027 0.000 1.006 86 S CA 0.941 59.154 58.200 0.022 0.000 0.957 86 S CB -0.214 62.996 63.200 0.016 0.000 0.773 86 S HN 0.833 nan 8.310 nan 0.000 0.507 87 E N 1.108 121.330 120.200 0.037 0.000 2.427 87 E HA 0.035 4.380 4.350 -0.008 0.000 0.196 87 E C 0.019 176.647 176.600 0.048 0.000 1.028 87 E CA -0.056 56.367 56.400 0.039 0.000 0.864 87 E CB -0.152 29.573 29.700 0.041 0.000 0.813 87 E HN 0.582 nan 8.360 nan 0.000 0.514 88 N N 2.761 121.495 118.700 0.057 0.000 2.458 88 N HA -0.035 4.700 4.740 -0.008 0.000 0.258 88 N C -0.051 175.486 175.510 0.045 0.000 1.219 88 N CA -0.430 52.661 53.050 0.067 0.000 0.902 88 N CB 0.378 38.907 38.487 0.070 0.000 1.076 88 N HN 0.167 nan 8.380 nan 0.000 0.455 89 N N 1.301 120.028 118.700 0.045 0.000 2.317 89 N HA 0.133 4.868 4.740 -0.008 0.000 0.245 89 N C 0.843 176.369 175.510 0.027 0.000 1.294 89 N CA -0.277 52.791 53.050 0.030 0.000 0.924 89 N CB 0.279 38.781 38.487 0.025 0.000 1.186 89 N HN 0.481 nan 8.380 nan 0.000 0.495 90 A N -0.342 122.489 122.820 0.018 0.000 1.927 90 A HA -0.246 4.069 4.320 -0.008 0.000 0.220 90 A C 2.464 180.067 177.584 0.032 0.000 1.185 90 A CA 1.967 54.017 52.037 0.021 0.000 0.639 90 A CB -1.441 17.561 19.000 0.003 0.000 0.820 90 A HN 0.844 nan 8.150 nan 0.000 0.451 91 c N -0.447 118.158 118.600 0.009 0.000 2.462 91 c HA -0.062 4.503 4.570 -0.008 0.000 0.278 91 c C 2.571 176.685 174.090 0.039 0.000 1.253 91 c CA 1.467 57.795 56.329 -0.001 0.000 1.713 91 c CB -1.357 41.134 42.510 -0.033 0.000 2.049 91 c HN 0.710 nan 8.230 nan 0.000 0.477 92 E N 0.731 120.958 120.200 0.045 0.000 2.118 92 E HA -0.166 4.179 4.350 -0.008 0.000 0.195 92 E C 2.379 178.981 176.600 0.003 0.000 0.992 92 E CA 1.427 57.872 56.400 0.075 0.000 0.804 92 E CB -0.279 29.495 29.700 0.123 0.000 0.741 92 E HN 0.762 nan 8.360 nan 0.000 0.458 93 A N 0.904 123.728 122.820 0.007 0.000 1.902 93 A HA -0.190 4.125 4.320 -0.008 0.000 0.217 93 A C 1.977 179.512 177.584 -0.081 0.000 1.181 93 A CA 1.087 53.097 52.037 -0.046 0.000 0.623 93 A CB -0.709 18.288 19.000 -0.006 0.000 0.818 93 A HN 0.316 nan 8.150 nan 0.000 0.443 94 F N 0.572 120.440 119.950 -0.137 0.000 2.075 94 F HA -0.156 4.366 4.527 -0.008 0.000 0.297 94 F C 2.014 177.695 175.800 -0.197 0.000 1.113 94 F CA 1.909 59.822 58.000 -0.144 0.000 1.218 94 F CB -0.212 38.717 39.000 -0.118 0.000 0.984 94 F HN 0.173 nan 8.300 nan 0.000 0.472 95 I N -0.881 119.698 120.570 0.015 0.000 2.226 95 I HA -0.351 3.815 4.170 -0.008 0.000 0.245 95 I C 2.776 178.631 176.117 -0.437 0.000 1.100 95 I CA 1.185 62.394 61.300 -0.151 0.000 1.374 95 I CB -0.751 37.178 38.000 -0.119 0.000 1.057 95 I HN 0.374 nan 8.210 nan 0.000 0.413 96 c N 1.143 119.319 118.600 -0.706 0.000 2.413 96 c HA -0.199 4.366 4.570 -0.008 0.000 0.276 96 c C 2.700 176.436 174.090 -0.589 0.000 1.248 96 c CA 1.857 57.518 56.329 -1.114 0.000 1.742 96 c CB -1.339 40.609 42.510 -0.937 0.000 2.017 96 c HN 0.566 nan 8.230 nan 0.000 0.481 97 N N -0.409 118.024 118.700 -0.445 0.000 2.188 97 N HA -0.106 4.629 4.740 -0.008 0.000 0.184 97 N C 1.721 177.005 175.510 -0.376 0.000 1.018 97 N CA 2.189 55.011 53.050 -0.379 0.000 0.858 97 N CB -0.475 37.772 38.487 -0.401 0.000 0.989 97 N HN 0.616 nan 8.380 nan 0.000 0.426 98 c N 0.281 118.636 118.600 -0.407 0.000 2.413 98 c HA -0.074 4.492 4.570 -0.008 0.000 0.276 98 c C 2.141 176.105 174.090 -0.211 0.000 1.236 98 c CA 0.674 56.833 56.329 -0.284 0.000 1.735 98 c CB -1.032 41.376 42.510 -0.171 0.000 2.031 98 c HN 0.530 nan 8.230 nan 0.000 0.474 99 D N -0.002 120.222 120.400 -0.293 0.000 2.117 99 D HA -0.110 4.525 4.640 -0.008 0.000 0.198 99 D C 2.305 178.448 176.300 -0.263 0.000 0.982 99 D CA 0.937 54.675 54.000 -0.435 0.000 0.828 99 D CB -0.530 40.039 40.800 -0.386 0.000 0.967 99 D HN 0.481 nan 8.370 nan 0.000 0.464 100 R N 0.563 120.910 120.500 -0.256 0.000 2.073 100 R HA -0.124 4.211 4.340 -0.008 0.000 0.234 100 R C 1.773 177.956 176.300 -0.195 0.000 1.134 100 R CA 1.223 57.206 56.100 -0.196 0.000 0.952 100 R CB -0.004 30.186 30.300 -0.183 0.000 0.850 100 R HN 0.029 nan 8.270 nan 0.000 0.433 101 N N 0.527 119.102 118.700 -0.209 0.000 2.104 101 N HA -0.158 4.577 4.740 -0.008 0.000 0.190 101 N C 1.543 176.913 175.510 -0.234 0.000 1.024 101 N CA 1.718 54.654 53.050 -0.191 0.000 0.853 101 N CB -0.413 37.963 38.487 -0.184 0.000 1.008 101 N HN 0.356 nan 8.380 nan 0.000 0.424 102 A N 0.644 123.278 122.820 -0.310 0.000 1.873 102 A HA 0.053 4.368 4.320 -0.008 0.000 0.215 102 A C 2.334 179.395 177.584 -0.872 0.000 1.186 102 A CA 1.924 53.624 52.037 -0.562 0.000 0.616 102 A CB -0.996 17.596 19.000 -0.680 0.000 0.823 102 A HN 0.310 nan 8.150 nan 0.000 0.442 103 A N 0.022 122.504 122.820 -0.563 0.000 1.908 103 A HA -0.131 4.185 4.320 -0.008 0.000 0.218 103 A C 2.134 179.543 177.584 -0.292 0.000 1.181 103 A CA 1.650 53.399 52.037 -0.479 0.000 0.627 103 A CB -0.652 18.211 19.000 -0.229 0.000 0.818 103 A HN 0.514 nan 8.150 nan 0.000 0.445 104 I N -1.127 119.317 120.570 -0.210 0.000 2.179 104 I HA -0.296 3.869 4.170 -0.008 0.000 0.242 104 I C 2.700 178.766 176.117 -0.085 0.000 1.088 104 I CA 1.225 62.456 61.300 -0.116 0.000 1.357 104 I CB -0.533 37.408 38.000 -0.098 0.000 1.051 104 I HN 0.544 nan 8.210 nan 0.000 0.409 105 c N 1.023 119.553 118.600 -0.118 0.000 2.398 105 c HA -0.238 4.327 4.570 -0.008 0.000 0.276 105 c C 2.858 177.013 174.090 0.108 0.000 1.222 105 c CA 0.821 57.136 56.329 -0.022 0.000 1.746 105 c CB -1.089 41.399 42.510 -0.038 0.000 2.039 105 c HN 0.434 nan 8.230 nan 0.000 0.470 106 F N 2.081 121.929 119.950 -0.171 0.000 2.126 106 F HA -0.103 4.421 4.527 -0.005 0.000 0.299 106 F C 2.881 178.603 175.800 -0.131 0.000 1.096 106 F CA 1.814 59.666 58.000 -0.247 0.000 1.255 106 F CB -1.602 37.061 39.000 -0.563 0.000 0.997 106 F HN 0.429 nan 8.300 nan 0.000 0.479 107 S N -0.764 114.991 115.700 0.091 0.000 2.515 107 S HA -0.076 4.389 4.470 -0.008 0.000 0.231 107 S C 1.495 176.129 174.600 0.057 0.000 0.987 107 S CA 0.572 58.809 58.200 0.062 0.000 0.936 107 S CB -0.216 62.998 63.200 0.023 0.000 0.766 107 S HN 0.231 nan 8.310 nan 0.000 0.528 108 K N 1.347 121.780 120.400 0.054 0.000 2.358 108 K HA 0.313 4.628 4.320 -0.008 0.000 0.200 108 K C 0.550 177.183 176.600 0.055 0.000 1.030 108 K CA 0.216 56.530 56.287 0.044 0.000 1.097 108 K CB 0.904 33.420 32.500 0.026 0.000 0.862 108 K HN 0.548 nan 8.250 nan 0.000 0.534 109 V N -0.130 119.828 119.914 0.074 0.000 2.919 109 V HA 0.602 4.717 4.120 -0.008 0.000 0.316 109 V C -2.613 173.538 176.094 0.095 0.000 1.077 109 V CA -2.344 60.001 62.300 0.075 0.000 0.977 109 V CB 1.692 33.558 31.823 0.072 0.000 1.039 109 V HN -0.098 nan 8.190 nan 0.000 0.441 110 P HA 0.252 nan 4.420 nan 0.000 0.274 110 P C -1.625 175.772 177.300 0.162 0.000 1.231 110 P CA -0.043 63.130 63.100 0.120 0.000 0.790 110 P CB 0.635 32.391 31.700 0.094 0.000 0.951 111 Y N 2.199 122.529 120.300 0.050 0.000 2.335 111 Y HA 0.263 4.804 4.550 -0.014 0.000 0.339 111 Y C -0.024 175.942 175.900 0.111 0.000 0.987 111 Y CA -0.445 57.689 58.100 0.056 0.000 1.140 111 Y CB 0.718 39.174 38.460 -0.007 0.000 1.173 111 Y HN 0.238 nan 8.280 nan 0.000 0.486 112 N N 7.176 125.890 118.700 0.023 0.000 2.609 112 N HA 0.093 4.829 4.740 -0.008 0.000 0.234 112 N C 0.644 176.052 175.510 -0.169 0.000 1.001 112 N CA -0.341 52.678 53.050 -0.053 0.000 0.926 112 N CB 1.520 39.912 38.487 -0.158 0.000 1.130 112 N HN 0.669 nan 8.380 nan 0.000 0.510 113 K N 1.319 121.713 120.400 -0.010 0.000 2.127 113 K HA -0.186 4.129 4.320 -0.008 0.000 0.208 113 K C 1.469 177.989 176.600 -0.133 0.000 1.047 113 K CA 1.206 57.506 56.287 0.023 0.000 0.927 113 K CB 0.176 32.731 32.500 0.093 0.000 0.716 113 K HN 0.642 nan 8.250 nan 0.000 0.450 114 E N -0.175 119.883 120.200 -0.237 0.000 2.472 114 E HA -0.184 4.161 4.350 -0.008 0.000 0.200 114 E C 0.653 177.103 176.600 -0.250 0.000 1.046 114 E CA 1.200 57.452 56.400 -0.248 0.000 0.871 114 E CB -0.427 29.112 29.700 -0.268 0.000 0.806 114 E HN 0.579 nan 8.360 nan 0.000 0.533 115 H N -0.388 118.458 119.070 -0.374 0.000 2.586 115 H HA 0.206 4.761 4.556 -0.002 0.000 0.273 115 H C 0.307 175.158 175.328 -0.794 0.000 0.997 115 H CA -0.584 55.098 56.048 -0.609 0.000 1.177 115 H CB 0.632 29.911 29.762 -0.805 0.000 1.471 115 H HN -0.163 nan 8.280 nan 0.000 0.538 116 K N 1.450 121.597 120.400 -0.421 0.000 2.298 116 K HA 0.010 4.325 4.320 -0.008 0.000 0.280 116 K C -0.068 176.458 176.600 -0.122 0.000 1.032 116 K CA 0.005 56.160 56.287 -0.219 0.000 0.958 116 K CB 0.372 32.860 32.500 -0.020 0.000 0.978 116 K HN 0.472 nan 8.250 nan 0.000 0.472 117 N N 1.210 119.868 118.700 -0.070 0.000 2.725 117 N HA -0.244 4.491 4.740 -0.008 0.000 0.251 117 N C -0.339 175.136 175.510 -0.059 0.000 1.031 117 N CA 0.098 53.122 53.050 -0.043 0.000 0.720 117 N CB -0.846 37.628 38.487 -0.021 0.000 0.930 117 N HN 0.450 nan 8.380 nan 0.000 0.543 118 L N 0.572 121.743 121.223 -0.087 0.000 2.453 118 L HA 0.066 4.401 4.340 -0.008 0.000 0.272 118 L C 0.735 177.569 176.870 -0.059 0.000 1.182 118 L CA 0.406 55.196 54.840 -0.084 0.000 0.858 118 L CB 0.445 42.431 42.059 -0.121 0.000 1.120 118 L HN 0.289 nan 8.230 nan 0.000 0.474 119 D N 4.321 124.692 120.400 -0.048 0.000 2.383 119 D HA -0.025 4.611 4.640 -0.008 0.000 0.252 119 D C 0.595 176.867 176.300 -0.047 0.000 1.166 119 D CA -0.332 53.644 54.000 -0.039 0.000 0.879 119 D CB 1.193 41.975 40.800 -0.031 0.000 1.164 119 D HN 0.389 nan 8.370 nan 0.000 0.462 120 K N 3.219 123.591 120.400 -0.046 0.000 2.515 120 K HA -0.141 4.174 4.320 -0.008 0.000 0.196 120 K C 1.645 178.216 176.600 -0.049 0.000 1.038 120 K CA 0.426 56.679 56.287 -0.056 0.000 0.967 120 K CB -0.153 32.313 32.500 -0.057 0.000 0.780 120 K HN 0.599 nan 8.250 nan 0.000 0.483 121 K N 0.286 120.663 120.400 -0.038 0.000 2.360 121 K HA -0.050 4.265 4.320 -0.008 0.000 0.201 121 K C 0.846 177.426 176.600 -0.033 0.000 1.046 121 K CA 0.992 57.260 56.287 -0.031 0.000 0.945 121 K CB -0.044 32.442 32.500 -0.024 0.000 0.750 121 K HN 0.001 nan 8.250 nan 0.000 0.464 122 N N 0.484 119.160 118.700 -0.041 0.000 2.398 122 N HA 0.036 4.771 4.740 -0.008 0.000 0.188 122 N C -0.001 175.480 175.510 -0.049 0.000 1.122 122 N CA 0.190 53.214 53.050 -0.042 0.000 0.866 122 N CB 0.003 38.459 38.487 -0.051 0.000 0.970 122 N HN 0.214 nan 8.380 nan 0.000 0.462 123 c N 0.000 118.567 118.600 -0.055 0.000 2.653 123 c HA 0.000 4.565 4.570 -0.008 0.000 0.325 123 c CA 0.000 56.290 56.329 -0.065 0.000 1.963 123 c CB 0.000 42.443 42.510 -0.111 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568