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 2azy_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc 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 0.000 177.612 177.584 0.047 0.000 1.274 1 A CA 0.000 51.973 52.037 -0.107 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 L N 1.181 122.605 121.223 0.335 0.000 2.034 2 L HA -0.167 4.171 4.340 -0.003 0.000 0.217 2 L C 2.397 179.429 176.870 0.269 0.000 1.077 2 L CA 3.603 58.682 54.840 0.398 0.000 0.769 2 L CB -0.583 41.611 42.059 0.225 0.000 0.890 2 L HN 1.019 nan 8.230 nan 0.000 0.435 3 W N -0.396 120.965 121.300 0.103 0.000 2.392 3 W HA -0.185 4.473 4.660 -0.003 0.000 0.279 3 W C 1.766 178.323 176.519 0.064 0.000 1.225 3 W CA 1.052 58.430 57.345 0.056 0.000 1.233 3 W CB -1.125 28.353 29.460 0.030 0.000 1.122 3 W HN 0.391 nan 8.180 nan 0.000 0.561 4 Q N -0.338 118.991 119.800 -0.785 0.000 2.187 4 Q HA -0.118 4.221 4.340 -0.003 0.000 0.199 4 Q C 2.188 177.999 176.000 -0.316 0.000 0.957 4 Q CA 1.318 56.597 55.803 -0.872 0.000 0.857 4 Q CB -0.624 27.430 28.738 -1.139 0.000 0.929 4 Q HN 0.169 nan 8.270 nan 0.000 0.453 5 F N 2.081 121.910 119.950 -0.202 0.000 2.134 5 F HA -0.120 4.405 4.527 -0.003 0.000 0.299 5 F C 1.958 177.728 175.800 -0.050 0.000 1.097 5 F CA 1.407 59.379 58.000 -0.047 0.000 1.264 5 F CB -0.102 38.972 39.000 0.125 0.000 1.001 5 F HN -0.128 nan 8.300 nan 0.000 0.479 6 R N -0.620 119.841 120.500 -0.065 0.000 2.096 6 R HA -0.154 4.184 4.340 -0.003 0.000 0.235 6 R C 2.592 178.837 176.300 -0.091 0.000 1.127 6 R CA 1.448 57.458 56.100 -0.150 0.000 0.968 6 R CB -0.885 29.398 30.300 -0.028 0.000 0.861 6 R HN 0.310 nan 8.270 nan 0.000 0.440 7 S N 0.596 116.274 115.700 -0.037 0.000 2.368 7 S HA -0.105 4.363 4.470 -0.003 0.000 0.224 7 S C 1.996 176.599 174.600 0.005 0.000 1.029 7 S CA 1.011 59.229 58.200 0.031 0.000 0.988 7 S CB 0.024 63.289 63.200 0.109 0.000 0.838 7 S HN 0.193 nan 8.310 nan 0.000 0.462 8 M N 0.499 120.037 119.600 -0.104 0.000 2.117 8 M HA -0.054 4.424 4.480 -0.003 0.000 0.262 8 M C 2.034 178.314 176.300 -0.034 0.000 1.065 8 M CA 1.441 56.705 55.300 -0.060 0.000 1.114 8 M CB -0.566 31.988 32.600 -0.076 0.000 1.361 8 M HN 0.376 nan 8.290 nan 0.000 0.408 9 I N -0.075 120.435 120.570 -0.100 0.000 2.226 9 I HA -0.288 3.880 4.170 -0.003 0.000 0.245 9 I C 2.402 178.479 176.117 -0.066 0.000 1.100 9 I CA 1.066 62.308 61.300 -0.097 0.000 1.374 9 I CB -0.456 37.417 38.000 -0.211 0.000 1.057 9 I HN 0.209 nan 8.210 nan 0.000 0.413 10 K N 0.077 120.444 120.400 -0.056 0.000 2.148 10 K HA -0.146 4.173 4.320 -0.003 0.000 0.204 10 K C 2.217 178.812 176.600 -0.008 0.000 1.050 10 K CA 1.066 57.330 56.287 -0.037 0.000 0.942 10 K CB -0.801 31.692 32.500 -0.012 0.000 0.724 10 K HN 0.428 nan 8.250 nan 0.000 0.446 11 c N 0.979 119.591 118.600 0.020 0.000 2.462 11 c HA -0.001 4.567 4.570 -0.003 0.000 0.278 11 c C 2.777 176.877 174.090 0.017 0.000 1.253 11 c CA 1.392 57.746 56.329 0.041 0.000 1.713 11 c CB -0.830 41.733 42.510 0.088 0.000 2.049 11 c HN 0.509 nan 8.230 nan 0.000 0.477 12 A N -0.292 122.534 122.820 0.009 0.000 2.014 12 A HA 0.267 4.586 4.320 -0.003 0.000 0.218 12 A C 1.101 178.679 177.584 -0.011 0.000 1.163 12 A CA 1.146 53.184 52.037 0.003 0.000 0.652 12 A CB -0.376 18.627 19.000 0.005 0.000 0.808 12 A HN 0.686 nan 8.150 nan 0.000 0.449 13 I N -0.670 119.883 120.570 -0.028 0.000 2.782 13 I HA 0.198 4.366 4.170 -0.003 0.000 0.279 13 I C -2.249 173.820 176.117 -0.079 0.000 1.247 13 I CA -1.584 59.682 61.300 -0.057 0.000 1.062 13 I CB 1.743 39.697 38.000 -0.077 0.000 1.421 13 I HN -0.030 nan 8.210 nan 0.000 0.558 14 P HA -0.175 nan 4.420 nan 0.000 0.217 14 P C 1.615 178.857 177.300 -0.097 0.000 1.151 14 P CA 1.240 64.305 63.100 -0.058 0.000 0.849 14 P CB 0.262 31.940 31.700 -0.036 0.000 0.787 15 G N -1.033 107.689 108.800 -0.130 0.000 2.920 15 G HA2 -0.001 3.958 3.960 -0.003 0.000 0.208 15 G HA3 -0.001 3.958 3.960 -0.003 0.000 0.208 15 G C 0.285 174.941 174.900 -0.408 0.000 1.159 15 G CA 0.013 44.992 45.100 -0.202 0.000 0.784 15 G HN 0.361 nan 8.290 nan 0.000 0.535 16 S N 0.513 116.004 115.700 -0.348 0.000 2.579 16 S HA 0.195 4.663 4.470 -0.003 0.000 0.275 16 S C -0.228 174.095 174.600 -0.462 0.000 1.345 16 S CA -0.539 57.394 58.200 -0.446 0.000 1.031 16 S CB 0.765 63.802 63.200 -0.272 0.000 0.892 16 S HN 0.338 nan 8.310 nan 0.000 0.529 17 H N 2.236 121.232 119.070 -0.123 0.000 2.517 17 H HA 0.259 4.813 4.556 -0.002 0.000 0.317 17 H C -1.813 173.471 175.328 -0.072 0.000 1.080 17 H CA -2.004 53.993 56.048 -0.085 0.000 1.301 17 H CB 0.795 30.508 29.762 -0.082 0.000 1.425 17 H HN 0.471 nan 8.280 nan 0.000 0.471 18 P HA -0.148 nan 4.420 nan 0.000 0.216 18 P C 1.615 178.924 177.300 0.013 0.000 1.153 18 P CA 0.996 64.100 63.100 0.007 0.000 0.858 18 P CB 0.317 32.028 31.700 0.017 0.000 0.789 19 L N -2.294 118.984 121.223 0.092 0.000 2.353 19 L HA -0.125 4.213 4.340 -0.003 0.000 0.220 19 L C 2.289 179.266 176.870 0.177 0.000 1.133 19 L CA 0.756 55.709 54.840 0.189 0.000 0.798 19 L CB -0.675 41.496 42.059 0.188 0.000 0.922 19 L HN 0.039 nan 8.230 nan 0.000 0.445 20 M N 0.184 119.836 119.600 0.086 0.000 2.358 20 M HA -0.184 4.294 4.480 -0.003 0.000 0.264 20 M C 1.368 177.685 176.300 0.028 0.000 1.064 20 M CA 1.591 56.926 55.300 0.059 0.000 1.093 20 M CB -0.393 32.201 32.600 -0.010 0.000 1.401 20 M HN 0.079 nan 8.290 nan 0.000 0.440 21 D N -0.615 119.754 120.400 -0.052 0.000 2.263 21 D HA -0.136 4.503 4.640 -0.003 0.000 0.208 21 D C 1.465 177.697 176.300 -0.113 0.000 0.971 21 D CA 1.144 55.065 54.000 -0.132 0.000 0.867 21 D CB -0.350 40.313 40.800 -0.230 0.000 0.929 21 D HN 0.391 nan 8.370 nan 0.000 0.492 22 F N 0.666 120.617 119.950 0.002 0.000 2.558 22 F HA 0.034 4.560 4.527 -0.001 0.000 0.298 22 F C 1.143 176.952 175.800 0.016 0.000 1.119 22 F CA 0.360 58.365 58.000 0.008 0.000 1.451 22 F CB 0.015 39.020 39.000 0.008 0.000 1.091 22 F HN -0.171 nan 8.300 nan 0.000 0.563 23 N N 0.118 118.937 118.700 0.198 0.000 2.483 23 N HA 0.219 4.957 4.740 -0.003 0.000 0.285 23 N C -0.613 174.968 175.510 0.117 0.000 1.210 23 N CA -0.438 52.702 53.050 0.149 0.000 0.931 23 N CB 0.762 39.343 38.487 0.156 0.000 1.220 23 N HN -0.047 nan 8.380 nan 0.000 0.542 24 N N -0.234 118.538 118.700 0.121 0.000 2.525 24 N HA 0.386 5.124 4.740 -0.003 0.000 0.288 24 N C -1.332 174.298 175.510 0.199 0.000 1.242 24 N CA -0.261 52.864 53.050 0.124 0.000 0.905 24 N CB 1.610 40.147 38.487 0.083 0.000 1.258 24 N HN 0.510 nan 8.380 nan 0.000 0.551 25 Y N -0.601 119.721 120.300 0.037 0.000 2.479 25 Y HA 0.428 4.977 4.550 -0.002 0.000 0.338 25 Y C 0.553 176.473 175.900 0.032 0.000 1.055 25 Y CA 0.358 58.484 58.100 0.042 0.000 1.023 25 Y CB 0.883 39.368 38.460 0.041 0.000 1.287 25 Y HN 0.855 nan 8.280 nan 0.000 0.447 26 G N 2.406 110.992 108.800 -0.356 0.000 2.566 26 G HA2 -0.332 3.627 3.960 -0.003 0.000 0.280 26 G HA3 -0.332 3.627 3.960 -0.003 0.000 0.280 26 G C 0.661 175.514 174.900 -0.077 0.000 1.225 26 G CA 0.207 45.157 45.100 -0.251 0.000 0.966 26 G HN 1.011 nan 8.290 nan 0.000 0.560 27 c N -1.372 117.216 118.600 -0.020 0.000 2.735 27 c HA 0.475 5.043 4.570 -0.003 0.000 0.271 27 c C 1.936 175.835 174.090 -0.319 0.000 1.281 27 c CA 1.267 57.521 56.329 -0.125 0.000 1.719 27 c CB -0.944 41.511 42.510 -0.093 0.000 2.024 27 c HN 0.501 nan 8.230 nan 0.000 0.566 28 Y N -1.405 118.942 120.300 0.078 0.000 2.512 28 Y HA 0.243 4.791 4.550 -0.002 0.000 0.268 28 Y C 1.534 177.514 175.900 0.134 0.000 1.102 28 Y CA -0.323 57.839 58.100 0.104 0.000 1.261 28 Y CB -0.250 38.275 38.460 0.109 0.000 1.250 28 Y HN 0.030 nan 8.280 nan 0.000 0.506 29 c N 2.329 121.099 118.600 0.283 0.000 2.662 29 c HA 0.388 4.956 4.570 -0.003 0.000 0.402 29 c C 1.679 175.861 174.090 0.153 0.000 1.397 29 c CA 0.863 57.325 56.329 0.221 0.000 1.575 29 c CB -1.137 41.495 42.510 0.203 0.000 2.406 29 c HN 0.919 nan 8.230 nan 0.000 0.609 30 G N 3.364 112.250 108.800 0.143 0.000 2.148 30 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.254 30 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.254 30 G C -0.146 174.799 174.900 0.075 0.000 0.981 30 G CA 0.342 45.495 45.100 0.088 0.000 0.670 30 G HN 0.656 nan 8.290 nan 0.000 0.528 31 L N -1.457 119.818 121.223 0.087 0.000 2.271 31 L HA 0.740 5.079 4.340 -0.003 0.000 0.265 31 L C 1.923 178.826 176.870 0.055 0.000 1.013 31 L CA -0.592 54.273 54.840 0.040 0.000 0.820 31 L CB 1.082 43.129 42.059 -0.022 0.000 1.352 31 L HN 0.040 nan 8.230 nan 0.000 0.443 32 G N -0.527 108.286 108.800 0.022 0.000 2.408 32 G HA2 0.315 4.273 3.960 -0.003 0.000 0.217 32 G HA3 0.315 4.273 3.960 -0.003 0.000 0.217 32 G C 0.639 175.550 174.900 0.019 0.000 1.150 32 G CA 0.718 45.844 45.100 0.044 0.000 0.776 32 G HN 1.062 nan 8.290 nan 0.000 0.542 33 G N -1.448 107.261 108.800 -0.151 0.000 3.055 33 G HA2 0.425 4.384 3.960 -0.003 0.000 0.686 33 G HA3 0.425 4.384 3.960 -0.003 0.000 0.686 33 G C -0.358 174.286 174.900 -0.426 0.000 1.087 33 G CA 0.154 44.937 45.100 -0.529 0.000 0.779 33 G HN 1.738 nan 8.290 nan 0.000 0.599 34 S N 1.107 116.399 115.700 -0.679 0.000 2.552 34 S HA 1.013 5.481 4.470 -0.003 0.000 0.272 34 S C 0.996 175.533 174.600 -0.106 0.000 1.150 34 S CA 0.574 58.646 58.200 -0.213 0.000 0.849 34 S CB 1.451 64.570 63.200 -0.134 0.000 1.113 34 S HN 3.127 nan 8.310 nan 0.000 0.458 35 G N 1.437 110.274 108.800 0.063 0.000 2.564 35 G HA2 -0.088 3.871 3.960 -0.003 0.000 0.273 35 G HA3 -0.088 3.871 3.960 -0.003 0.000 0.273 35 G C -0.191 174.856 174.900 0.245 0.000 1.242 35 G CA 0.097 45.264 45.100 0.111 0.000 0.951 35 G HN 1.606 nan 8.290 nan 0.000 0.564 36 T N 3.473 118.141 114.554 0.191 0.000 2.855 36 T HA 0.629 4.978 4.350 -0.003 0.000 0.281 36 T C -2.331 172.494 174.700 0.208 0.000 1.007 36 T CA -0.494 61.718 62.100 0.187 0.000 1.009 36 T CB 1.892 70.814 68.868 0.090 0.000 0.983 36 T HN 0.523 nan 8.240 nan 0.000 0.455 37 P HA 0.031 nan 4.420 nan 0.000 0.266 37 P C 1.114 178.440 177.300 0.042 0.000 1.195 37 P CA -0.290 62.912 63.100 0.169 0.000 0.768 37 P CB 0.429 32.177 31.700 0.079 0.000 0.838 38 V N -0.933 118.947 119.914 -0.057 0.000 2.788 38 V HA 0.050 4.168 4.120 -0.003 0.000 0.251 38 V C 0.478 176.477 176.094 -0.157 0.000 1.068 38 V CA 1.505 63.674 62.300 -0.219 0.000 1.090 38 V CB -1.000 30.450 31.823 -0.622 0.000 0.710 38 V HN 0.597 nan 8.190 nan 0.000 0.467 39 D N -1.855 118.515 120.400 -0.050 0.000 2.825 39 D HA 0.165 4.803 4.640 -0.003 0.000 0.327 39 D C 0.964 177.324 176.300 0.101 0.000 1.277 39 D CA -0.086 53.949 54.000 0.059 0.000 0.950 39 D CB 1.067 41.958 40.800 0.151 0.000 1.438 39 D HN 0.003 nan 8.370 nan 0.000 0.526 40 E N -0.959 119.307 120.200 0.110 0.000 2.058 40 E HA -0.179 4.170 4.350 -0.003 0.000 0.194 40 E C 1.908 178.591 176.600 0.139 0.000 0.997 40 E CA 0.961 57.422 56.400 0.102 0.000 0.801 40 E CB -0.040 29.712 29.700 0.088 0.000 0.746 40 E HN 0.329 nan 8.360 nan 0.000 0.450 41 L N 1.628 122.951 121.223 0.166 0.000 2.012 41 L HA -0.192 4.147 4.340 -0.003 0.000 0.210 41 L C 1.937 178.939 176.870 0.220 0.000 1.073 41 L CA 2.302 57.237 54.840 0.159 0.000 0.748 41 L CB -0.679 41.369 42.059 -0.017 0.000 0.891 41 L HN 0.159 nan 8.230 nan 0.000 0.431 42 D N -0.829 119.745 120.400 0.291 0.000 2.178 42 D HA -0.227 4.411 4.640 -0.003 0.000 0.201 42 D C 2.386 178.812 176.300 0.209 0.000 0.980 42 D CA 1.026 55.207 54.000 0.302 0.000 0.842 42 D CB -0.051 40.894 40.800 0.242 0.000 0.948 42 D HN 0.302 nan 8.370 nan 0.000 0.472 43 R N -0.597 119.985 120.500 0.137 0.000 2.115 43 R HA -0.080 4.259 4.340 -0.003 0.000 0.230 43 R C 2.194 178.534 176.300 0.067 0.000 1.111 43 R CA 1.273 57.406 56.100 0.055 0.000 0.976 43 R CB -0.405 29.917 30.300 0.037 0.000 0.870 43 R HN 0.253 nan 8.270 nan 0.000 0.445 44 c N -0.389 118.300 118.600 0.149 0.000 2.429 44 c HA -0.136 4.433 4.570 -0.003 0.000 0.277 44 c C 2.847 177.058 174.090 0.203 0.000 1.262 44 c CA 0.478 56.897 56.329 0.150 0.000 1.733 44 c CB -0.935 41.737 42.510 0.270 0.000 2.010 44 c HN 0.673 nan 8.230 nan 0.000 0.483 45 c N 0.128 118.933 118.600 0.341 0.000 2.440 45 c HA -0.105 4.463 4.570 -0.003 0.000 0.278 45 c C 2.664 176.873 174.090 0.198 0.000 1.295 45 c CA 1.089 57.626 56.329 0.346 0.000 1.738 45 c CB -1.418 41.315 42.510 0.372 0.000 1.987 45 c HN 0.679 nan 8.230 nan 0.000 0.492 46 E N 0.729 120.942 120.200 0.022 0.000 2.106 46 E HA -0.179 4.169 4.350 -0.003 0.000 0.192 46 E C 1.884 178.389 176.600 -0.159 0.000 0.984 46 E CA 1.495 57.711 56.400 -0.307 0.000 0.806 46 E CB -0.070 29.159 29.700 -0.785 0.000 0.750 46 E HN 0.564 nan 8.360 nan 0.000 0.458 47 T N 0.326 114.830 114.554 -0.082 0.000 2.788 47 T HA -0.176 4.172 4.350 -0.003 0.000 0.268 47 T C 1.614 176.276 174.700 -0.063 0.000 1.044 47 T CA 1.232 63.290 62.100 -0.070 0.000 1.139 47 T CB -0.395 68.440 68.868 -0.056 0.000 0.867 47 T HN 0.351 nan 8.240 nan 0.000 0.454 48 H N 0.915 119.901 119.070 -0.139 0.000 2.357 48 H HA -0.105 4.450 4.556 -0.003 0.000 0.301 48 H C 2.210 177.369 175.328 -0.282 0.000 1.082 48 H CA 1.867 57.767 56.048 -0.247 0.000 1.342 48 H CB -0.152 29.458 29.762 -0.254 0.000 1.389 48 H HN 0.344 nan 8.280 nan 0.000 0.511 49 D N -0.171 120.172 120.400 -0.095 0.000 2.117 49 D HA -0.129 4.510 4.640 -0.003 0.000 0.197 49 D C 1.893 178.162 176.300 -0.053 0.000 0.987 49 D CA 1.423 55.382 54.000 -0.068 0.000 0.829 49 D CB -0.261 40.601 40.800 0.103 0.000 0.961 49 D HN 0.455 nan 8.370 nan 0.000 0.460 50 N N -0.928 117.739 118.700 -0.056 0.000 2.166 50 N HA -0.155 4.584 4.740 -0.003 0.000 0.186 50 N C 1.803 177.316 175.510 0.004 0.000 1.019 50 N CA 0.741 53.777 53.050 -0.024 0.000 0.856 50 N CB -0.132 38.330 38.487 -0.042 0.000 0.993 50 N HN 0.257 nan 8.380 nan 0.000 0.426 51 c N 0.239 118.812 118.600 -0.045 0.000 2.429 51 c HA -0.114 4.455 4.570 -0.003 0.000 0.277 51 c C 2.312 176.520 174.090 0.196 0.000 1.262 51 c CA 0.569 56.913 56.329 0.026 0.000 1.733 51 c CB -1.283 41.128 42.510 -0.166 0.000 2.010 51 c HN 0.444 nan 8.230 nan 0.000 0.483 52 Y N 1.151 121.310 120.300 -0.234 0.000 2.242 52 Y HA -0.034 4.515 4.550 -0.002 0.000 0.291 52 Y C 2.688 178.500 175.900 -0.147 0.000 1.137 52 Y CA 1.359 59.300 58.100 -0.266 0.000 1.181 52 Y CB -0.788 37.418 38.460 -0.423 0.000 0.989 52 Y HN 0.352 nan 8.280 nan 0.000 0.527 53 R N -0.133 120.412 120.500 0.076 0.000 2.096 53 R HA -0.156 4.182 4.340 -0.003 0.000 0.235 53 R C 1.705 178.013 176.300 0.014 0.000 1.127 53 R CA 1.523 57.645 56.100 0.038 0.000 0.968 53 R CB -0.245 30.081 30.300 0.042 0.000 0.861 53 R HN 0.287 nan 8.270 nan 0.000 0.440 54 D N 0.412 120.836 120.400 0.039 0.000 2.144 54 D HA -0.100 4.539 4.640 -0.003 0.000 0.200 54 D C 1.808 177.991 176.300 -0.196 0.000 0.978 54 D CA 1.407 55.402 54.000 -0.009 0.000 0.833 54 D CB -0.222 40.653 40.800 0.126 0.000 0.961 54 D HN 0.231 nan 8.370 nan 0.000 0.470 55 A N 1.273 123.965 122.820 -0.213 0.000 1.883 55 A HA -0.222 4.097 4.320 -0.003 0.000 0.217 55 A C 2.045 179.586 177.584 -0.072 0.000 1.186 55 A CA 1.555 53.355 52.037 -0.394 0.000 0.624 55 A CB -0.436 18.480 19.000 -0.140 0.000 0.822 55 A HN 0.159 nan 8.150 nan 0.000 0.444 56 K N -0.192 120.217 120.400 0.015 0.000 2.209 56 K HA -0.111 4.207 4.320 -0.003 0.000 0.204 56 K C 1.435 178.046 176.600 0.019 0.000 1.048 56 K CA 1.457 57.812 56.287 0.114 0.000 0.940 56 K CB -0.304 32.233 32.500 0.063 0.000 0.729 56 K HN 0.606 nan 8.250 nan 0.000 0.451 57 N N 0.586 119.261 118.700 -0.042 0.000 2.550 57 N HA -0.015 4.723 4.740 -0.003 0.000 0.186 57 N C -0.325 175.132 175.510 -0.090 0.000 1.110 57 N CA -0.111 52.906 53.050 -0.055 0.000 0.912 57 N CB 0.060 38.516 38.487 -0.052 0.000 0.968 57 N HN 0.058 nan 8.380 nan 0.000 0.448 58 L N 1.385 122.527 121.223 -0.137 0.000 2.485 58 L HA -0.002 4.336 4.340 -0.003 0.000 0.279 58 L C 1.087 177.883 176.870 -0.122 0.000 1.124 58 L CA -0.233 54.511 54.840 -0.161 0.000 0.888 58 L CB 0.629 42.543 42.059 -0.242 0.000 1.217 58 L HN 0.043 nan 8.230 nan 0.000 0.464 59 D N 1.017 121.359 120.400 -0.096 0.000 2.271 59 D HA -0.186 4.452 4.640 -0.003 0.000 0.207 59 D C 1.865 178.106 176.300 -0.098 0.000 0.983 59 D CA 1.573 55.525 54.000 -0.081 0.000 0.878 59 D CB 0.432 41.196 40.800 -0.061 0.000 0.920 59 D HN 0.597 nan 8.370 nan 0.000 0.479 60 S N -1.758 113.874 115.700 -0.113 0.000 2.603 60 S HA 0.095 4.564 4.470 -0.003 0.000 0.220 60 S C 0.563 175.058 174.600 -0.176 0.000 0.967 60 S CA -0.482 57.645 58.200 -0.121 0.000 0.920 60 S CB -0.312 62.828 63.200 -0.100 0.000 0.773 60 S HN 0.189 nan 8.310 nan 0.000 0.529 61 c N 2.940 121.402 118.600 -0.230 0.000 2.345 61 c HA 0.728 5.297 4.570 -0.003 0.000 0.323 61 c C -0.207 173.589 174.090 -0.491 0.000 1.276 61 c CA -1.032 55.050 56.329 -0.411 0.000 1.543 61 c CB 0.918 43.155 42.510 -0.455 0.000 2.211 61 c HN 0.280 nan 8.230 nan 0.000 0.493 62 K N 2.769 122.810 120.400 -0.599 0.000 2.426 62 K HA 0.631 4.950 4.320 -0.003 0.000 0.254 62 K C -1.196 175.055 176.600 -0.582 0.000 0.936 62 K CA -0.189 55.843 56.287 -0.426 0.000 0.801 62 K CB 1.721 34.095 32.500 -0.211 0.000 1.139 62 K HN 0.567 nan 8.250 nan 0.000 0.424 63 F N 1.219 121.144 119.950 -0.043 0.000 2.492 63 F HA 0.346 4.872 4.527 -0.002 0.000 0.327 63 F C 0.588 176.383 175.800 -0.009 0.000 1.079 63 F CA -1.427 56.553 58.000 -0.035 0.000 0.967 63 F CB 1.034 39.997 39.000 -0.061 0.000 1.169 63 F HN 0.228 nan 8.300 nan 0.000 0.472 64 L N 3.739 125.077 121.223 0.191 0.000 2.578 64 L HA 0.111 4.449 4.340 -0.003 0.000 0.279 64 L C 0.800 177.747 176.870 0.127 0.000 1.227 64 L CA 0.153 55.066 54.840 0.122 0.000 0.900 64 L CB 0.136 42.260 42.059 0.110 0.000 1.144 64 L HN 0.701 nan 8.230 nan 0.000 0.496 65 V N 1.767 121.737 119.914 0.094 0.000 4.766 65 V HA -0.335 3.783 4.120 -0.003 0.000 0.260 65 V C 0.505 176.660 176.094 0.102 0.000 0.542 65 V CA 1.003 63.354 62.300 0.086 0.000 0.766 65 V CB -2.709 29.162 31.823 0.080 0.000 0.697 65 V HN 1.083 nan 8.190 nan 0.000 1.171 66 D N -0.866 119.610 120.400 0.127 0.000 2.792 66 D HA -0.217 4.422 4.640 -0.003 0.000 0.231 66 D C 0.160 176.529 176.300 0.115 0.000 1.160 66 D CA 1.744 55.833 54.000 0.148 0.000 0.697 66 D CB -0.892 39.969 40.800 0.102 0.000 1.070 66 D HN 1.061 nan 8.370 nan 0.000 0.426 67 N N -0.088 118.677 118.700 0.109 0.000 2.518 67 N HA 0.284 5.022 4.740 -0.003 0.000 0.254 67 N C -2.032 173.400 175.510 -0.130 0.000 0.979 67 N CA -2.102 50.974 53.050 0.043 0.000 0.930 67 N CB 1.714 40.281 38.487 0.134 0.000 1.152 67 N HN -0.271 nan 8.380 nan 0.000 0.505 68 P HA -0.083 nan 4.420 nan 0.000 0.221 68 P C 0.488 177.431 177.300 -0.596 0.000 1.145 68 P CA 1.001 63.400 63.100 -1.168 0.000 0.795 68 P CB 0.016 30.618 31.700 -1.831 0.000 0.775 69 Y N -0.336 119.886 120.300 -0.129 0.000 2.497 69 Y HA -0.122 4.426 4.550 -0.002 0.000 0.292 69 Y C 2.256 178.191 175.900 0.059 0.000 1.137 69 Y CA 1.578 59.728 58.100 0.083 0.000 1.285 69 Y CB -1.419 37.154 38.460 0.189 0.000 0.991 69 Y HN 0.111 nan 8.280 nan 0.000 0.556 70 T N -3.141 111.513 114.554 0.167 0.000 3.081 70 T HA -0.013 4.335 4.350 -0.003 0.000 0.255 70 T C 0.658 175.438 174.700 0.134 0.000 1.113 70 T CA 0.080 62.276 62.100 0.160 0.000 1.082 70 T CB -0.147 68.810 68.868 0.149 0.000 0.939 70 T HN 0.033 nan 8.240 nan 0.000 0.506 71 E N 2.584 122.844 120.200 0.101 0.000 2.104 71 E HA 0.301 4.650 4.350 -0.003 0.000 0.278 71 E C -0.761 175.856 176.600 0.029 0.000 1.127 71 E CA -0.144 56.335 56.400 0.132 0.000 0.897 71 E CB 0.108 29.950 29.700 0.237 0.000 1.043 71 E HN 0.272 nan 8.360 nan 0.000 0.410 72 S N 4.284 119.995 115.700 0.018 0.000 2.565 72 S HA 0.419 4.888 4.470 -0.003 0.000 0.274 72 S C -0.660 173.911 174.600 -0.048 0.000 1.309 72 S CA -0.520 57.607 58.200 -0.121 0.000 1.043 72 S CB 0.153 63.382 63.200 0.048 0.000 0.939 72 S HN 0.515 nan 8.310 nan 0.000 0.504 73 Y N -0.473 119.875 120.300 0.079 0.000 2.857 73 Y HA 0.833 5.382 4.550 -0.003 0.000 0.318 73 Y C -0.173 175.800 175.900 0.122 0.000 1.313 73 Y CA -1.758 56.393 58.100 0.085 0.000 1.117 73 Y CB 0.476 38.971 38.460 0.060 0.000 1.344 73 Y HN 0.455 nan 8.280 nan 0.000 0.525 74 S N 0.249 116.240 115.700 0.486 0.000 2.502 74 S HA 0.751 5.219 4.470 -0.003 0.000 0.304 74 S C -1.624 173.201 174.600 0.376 0.000 1.097 74 S CA -0.452 57.949 58.200 0.336 0.000 1.045 74 S CB 0.133 63.429 63.200 0.160 0.000 1.019 74 S HN 0.861 nan 8.310 nan 0.000 0.481 75 Y N 1.000 121.396 120.300 0.159 0.000 2.638 75 Y HA 0.797 5.346 4.550 -0.002 0.000 0.335 75 Y C -0.887 175.048 175.900 0.057 0.000 1.155 75 Y CA -0.992 57.157 58.100 0.080 0.000 1.046 75 Y CB 0.870 39.385 38.460 0.092 0.000 1.303 75 Y HN 0.586 nan 8.280 nan 0.000 0.460 76 S N 0.852 116.436 115.700 -0.193 0.000 2.569 76 S HA 0.685 5.153 4.470 -0.003 0.000 0.280 76 S C -1.526 173.059 174.600 -0.024 0.000 1.111 76 S CA -0.755 57.298 58.200 -0.244 0.000 0.887 76 S CB 1.449 64.576 63.200 -0.122 0.000 1.095 76 S HN 1.272 nan 8.310 nan 0.000 0.476 77 c N 1.784 120.370 118.600 -0.023 0.000 2.417 77 c HA 0.890 5.458 4.570 -0.003 0.000 0.324 77 c C -0.260 173.843 174.090 0.021 0.000 1.240 77 c CA 0.042 56.406 56.329 0.058 0.000 1.632 77 c CB 0.696 43.269 42.510 0.106 0.000 2.241 77 c HN 1.022 nan 8.230 nan 0.000 0.499 78 S N 5.425 121.140 115.700 0.025 0.000 2.689 78 S HA 0.418 4.886 4.470 -0.003 0.000 0.274 78 S C -0.583 174.025 174.600 0.013 0.000 1.176 78 S CA -0.376 57.831 58.200 0.013 0.000 1.014 78 S CB 0.134 63.337 63.200 0.005 0.000 1.071 78 S HN 1.000 nan 8.310 nan 0.000 0.478 79 N N 3.472 122.178 118.700 0.011 0.000 2.714 79 N HA -0.194 4.544 4.740 -0.003 0.000 0.253 79 N C 0.669 176.185 175.510 0.010 0.000 1.024 79 N CA 1.791 54.846 53.050 0.008 0.000 0.726 79 N CB -2.014 36.476 38.487 0.005 0.000 0.908 79 N HN 1.603 nan 8.380 nan 0.000 0.542 80 T N -5.006 109.557 114.554 0.015 0.000 6.885 80 T HA -0.320 4.029 4.350 -0.003 0.000 0.286 80 T C -0.064 174.647 174.700 0.018 0.000 2.119 80 T CA 1.936 64.045 62.100 0.015 0.000 3.358 80 T CB -1.711 67.161 68.868 0.006 0.000 1.764 80 T HN 0.646 nan 8.240 nan 0.000 1.202 81 E N 0.529 120.741 120.200 0.021 0.000 2.197 81 E HA 0.658 5.006 4.350 -0.003 0.000 0.281 81 E C 0.134 176.757 176.600 0.038 0.000 0.995 81 E CA -0.816 55.596 56.400 0.019 0.000 0.808 81 E CB 1.356 31.063 29.700 0.011 0.000 1.093 81 E HN 0.569 nan 8.360 nan 0.000 0.394 82 I N 2.143 122.736 120.570 0.039 0.000 2.392 82 I HA 0.242 4.410 4.170 -0.003 0.000 0.295 82 I C -0.121 176.025 176.117 0.048 0.000 0.985 82 I CA -0.310 61.033 61.300 0.072 0.000 1.221 82 I CB 1.681 39.715 38.000 0.056 0.000 1.366 82 I HN 0.359 nan 8.210 nan 0.000 0.467 83 T N 4.548 119.148 114.554 0.076 0.000 2.879 83 T HA 0.292 4.641 4.350 -0.003 0.000 0.290 83 T C -0.710 174.023 174.700 0.055 0.000 0.993 83 T CA -0.339 61.783 62.100 0.038 0.000 0.975 83 T CB 1.039 69.919 68.868 0.020 0.000 0.981 83 T HN 0.496 nan 8.240 nan 0.000 0.439 84 c N 4.044 122.645 118.600 0.003 0.000 2.347 84 c HA 0.379 4.947 4.570 -0.003 0.000 0.353 84 c C 1.122 175.213 174.090 0.002 0.000 1.273 84 c CA -1.037 55.281 56.329 -0.018 0.000 1.861 84 c CB -0.481 41.961 42.510 -0.113 0.000 2.420 84 c HN 0.803 nan 8.230 nan 0.000 0.542 85 N N 1.704 120.424 118.700 0.033 0.000 2.454 85 N HA -0.052 4.687 4.740 -0.003 0.000 0.260 85 N C 1.328 176.850 175.510 0.020 0.000 1.218 85 N CA 0.433 53.502 53.050 0.030 0.000 0.904 85 N CB 1.040 39.559 38.487 0.052 0.000 1.065 85 N HN 0.853 nan 8.380 nan 0.000 0.462 86 S N 3.465 119.172 115.700 0.012 0.000 2.442 86 S HA -0.083 4.386 4.470 -0.003 0.000 0.236 86 S C 1.104 175.714 174.600 0.018 0.000 1.007 86 S CA 0.921 59.126 58.200 0.009 0.000 0.965 86 S CB -0.008 63.196 63.200 0.005 0.000 0.773 86 S HN 0.623 nan 8.310 nan 0.000 0.504 87 K N 1.196 121.612 120.400 0.026 0.000 2.444 87 K HA 0.198 4.516 4.320 -0.003 0.000 0.193 87 K C -0.212 176.415 176.600 0.044 0.000 1.024 87 K CA -0.235 56.071 56.287 0.031 0.000 1.077 87 K CB -0.103 32.415 32.500 0.029 0.000 0.833 87 K HN 0.333 nan 8.250 nan 0.000 0.517 88 N N 2.806 121.538 118.700 0.054 0.000 2.453 88 N HA -0.039 4.700 4.740 -0.003 0.000 0.253 88 N C -0.102 175.442 175.510 0.057 0.000 1.252 88 N CA 0.115 53.211 53.050 0.076 0.000 0.917 88 N CB 0.431 38.969 38.487 0.086 0.000 1.117 88 N HN 0.253 nan 8.380 nan 0.000 0.442 89 N N -0.460 118.276 118.700 0.061 0.000 2.381 89 N HA 0.245 4.983 4.740 -0.003 0.000 0.254 89 N C 0.883 176.420 175.510 0.045 0.000 1.264 89 N CA -0.258 52.815 53.050 0.039 0.000 0.942 89 N CB 0.272 38.773 38.487 0.024 0.000 1.190 89 N HN 0.425 nan 8.380 nan 0.000 0.495 90 A N 0.165 123.002 122.820 0.029 0.000 1.927 90 A HA -0.242 4.076 4.320 -0.003 0.000 0.220 90 A C 2.150 179.778 177.584 0.073 0.000 1.185 90 A CA 1.880 53.941 52.037 0.041 0.000 0.639 90 A CB -1.479 17.528 19.000 0.012 0.000 0.820 90 A HN 0.832 nan 8.150 nan 0.000 0.451 91 c N -0.977 117.647 118.600 0.039 0.000 2.446 91 c HA -0.040 4.528 4.570 -0.003 0.000 0.277 91 c C 2.600 176.809 174.090 0.198 0.000 1.275 91 c CA 0.954 57.328 56.329 0.075 0.000 1.727 91 c CB -1.377 41.079 42.510 -0.091 0.000 2.010 91 c HN 0.698 nan 8.230 nan 0.000 0.486 92 E N 1.421 121.717 120.200 0.160 0.000 2.110 92 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 92 E C 2.349 179.028 176.600 0.131 0.000 0.988 92 E CA 1.286 57.809 56.400 0.205 0.000 0.804 92 E CB -0.259 29.560 29.700 0.198 0.000 0.745 92 E HN 0.675 nan 8.360 nan 0.000 0.458 93 A N 0.928 123.802 122.820 0.090 0.000 1.902 93 A HA -0.178 4.141 4.320 -0.003 0.000 0.217 93 A C 1.950 179.534 177.584 0.000 0.000 1.181 93 A CA 0.960 53.007 52.037 0.016 0.000 0.623 93 A CB -0.676 18.343 19.000 0.033 0.000 0.818 93 A HN 0.284 nan 8.150 nan 0.000 0.443 94 F N 0.620 120.541 119.950 -0.049 0.000 2.102 94 F HA -0.172 4.354 4.527 -0.003 0.000 0.298 94 F C 2.034 177.767 175.800 -0.111 0.000 1.105 94 F CA 1.549 59.511 58.000 -0.064 0.000 1.239 94 F CB -0.001 38.983 39.000 -0.027 0.000 0.991 94 F HN 0.128 nan 8.300 nan 0.000 0.474 95 I N -0.507 120.120 120.570 0.095 0.000 2.179 95 I HA -0.314 3.855 4.170 -0.003 0.000 0.242 95 I C 2.894 178.904 176.117 -0.178 0.000 1.088 95 I CA 1.157 62.419 61.300 -0.063 0.000 1.357 95 I CB -1.983 35.985 38.000 -0.053 0.000 1.051 95 I HN 0.365 nan 8.210 nan 0.000 0.409 96 c N 1.599 119.966 118.600 -0.387 0.000 2.413 96 c HA -0.216 4.353 4.570 -0.003 0.000 0.276 96 c C 2.656 176.467 174.090 -0.465 0.000 1.236 96 c CA 1.621 57.430 56.329 -0.866 0.000 1.735 96 c CB -1.523 40.448 42.510 -0.899 0.000 2.031 96 c HN 0.541 nan 8.230 nan 0.000 0.474 97 N N -0.764 117.731 118.700 -0.342 0.000 2.244 97 N HA -0.100 4.638 4.740 -0.003 0.000 0.183 97 N C 1.692 177.025 175.510 -0.294 0.000 1.016 97 N CA 1.701 54.573 53.050 -0.298 0.000 0.866 97 N CB -0.224 38.077 38.487 -0.311 0.000 0.980 97 N HN 0.564 nan 8.380 nan 0.000 0.430 98 c N 0.705 119.116 118.600 -0.316 0.000 2.432 98 c HA -0.071 4.497 4.570 -0.003 0.000 0.277 98 c C 2.143 176.145 174.090 -0.148 0.000 1.249 98 c CA 0.607 56.776 56.329 -0.267 0.000 1.725 98 c CB -0.772 41.600 42.510 -0.229 0.000 2.028 98 c HN 0.488 nan 8.230 nan 0.000 0.477 99 D N 0.100 120.417 120.400 -0.139 0.000 2.117 99 D HA -0.126 4.513 4.640 -0.003 0.000 0.197 99 D C 2.277 178.567 176.300 -0.016 0.000 0.987 99 D CA 1.009 54.923 54.000 -0.143 0.000 0.829 99 D CB -0.507 40.262 40.800 -0.052 0.000 0.961 99 D HN 0.479 nan 8.370 nan 0.000 0.460 100 R N 0.578 121.013 120.500 -0.109 0.000 2.070 100 R HA -0.126 4.212 4.340 -0.003 0.000 0.233 100 R C 1.801 178.040 176.300 -0.103 0.000 1.137 100 R CA 1.625 57.668 56.100 -0.094 0.000 0.945 100 R CB -0.158 30.066 30.300 -0.127 0.000 0.845 100 R HN 0.085 nan 8.270 nan 0.000 0.430 101 N N -0.000 118.619 118.700 -0.135 0.000 2.166 101 N HA -0.147 4.591 4.740 -0.003 0.000 0.186 101 N C 1.604 176.997 175.510 -0.195 0.000 1.019 101 N CA 1.622 54.584 53.050 -0.146 0.000 0.856 101 N CB -0.154 38.239 38.487 -0.156 0.000 0.993 101 N HN 0.365 nan 8.380 nan 0.000 0.426 102 A N 0.653 123.339 122.820 -0.224 0.000 1.898 102 A HA 0.041 4.359 4.320 -0.003 0.000 0.216 102 A C 2.279 179.368 177.584 -0.824 0.000 1.181 102 A CA 1.672 53.405 52.037 -0.508 0.000 0.620 102 A CB -1.031 17.726 19.000 -0.406 0.000 0.819 102 A HN 0.321 nan 8.150 nan 0.000 0.442 103 A N 0.050 122.666 122.820 -0.340 0.000 1.908 103 A HA -0.119 4.199 4.320 -0.003 0.000 0.218 103 A C 2.129 179.639 177.584 -0.123 0.000 1.181 103 A CA 1.620 53.550 52.037 -0.177 0.000 0.627 103 A CB -0.638 18.355 19.000 -0.012 0.000 0.818 103 A HN 0.508 nan 8.150 nan 0.000 0.445 104 I N -1.059 119.438 120.570 -0.121 0.000 2.226 104 I HA -0.293 3.876 4.170 -0.003 0.000 0.245 104 I C 2.699 178.777 176.117 -0.065 0.000 1.100 104 I CA 1.201 62.459 61.300 -0.069 0.000 1.374 104 I CB -0.513 37.447 38.000 -0.067 0.000 1.057 104 I HN 0.551 nan 8.210 nan 0.000 0.413 105 c N 1.079 119.596 118.600 -0.138 0.000 2.413 105 c HA -0.236 4.332 4.570 -0.003 0.000 0.276 105 c C 2.833 176.953 174.090 0.051 0.000 1.236 105 c CA 0.864 57.141 56.329 -0.086 0.000 1.735 105 c CB -1.079 41.330 42.510 -0.168 0.000 2.031 105 c HN 0.425 nan 8.230 nan 0.000 0.474 106 F N 2.303 122.241 119.950 -0.020 0.000 2.095 106 F HA -0.098 4.428 4.527 -0.002 0.000 0.298 106 F C 2.915 178.686 175.800 -0.048 0.000 1.104 106 F CA 1.758 59.729 58.000 -0.048 0.000 1.232 106 F CB -1.606 37.340 39.000 -0.089 0.000 0.987 106 F HN 0.388 nan 8.300 nan 0.000 0.475 107 S N -0.391 115.401 115.700 0.152 0.000 2.465 107 S HA -0.184 4.285 4.470 -0.003 0.000 0.241 107 S C 1.612 176.240 174.600 0.047 0.000 1.000 107 S CA 1.216 59.455 58.200 0.065 0.000 0.964 107 S CB -0.487 62.731 63.200 0.031 0.000 0.763 107 S HN 0.446 nan 8.310 nan 0.000 0.512 108 K N 0.748 121.181 120.400 0.055 0.000 2.367 108 K HA 0.465 4.783 4.320 -0.003 0.000 0.195 108 K C 0.620 177.253 176.600 0.055 0.000 1.060 108 K CA 0.418 56.730 56.287 0.042 0.000 1.022 108 K CB 0.467 32.983 32.500 0.027 0.000 0.894 108 K HN 0.412 nan 8.250 nan 0.000 0.540 109 A N 2.569 125.437 122.820 0.080 0.000 2.340 109 A HA 0.404 4.722 4.320 -0.003 0.000 0.268 109 A C -2.440 175.195 177.584 0.085 0.000 1.100 109 A CA -1.330 50.760 52.037 0.087 0.000 0.803 109 A CB -0.010 19.061 19.000 0.117 0.000 1.043 109 A HN -0.075 nan 8.150 nan 0.000 0.488 110 P HA 0.209 nan 4.420 nan 0.000 0.276 110 P C -1.141 176.240 177.300 0.135 0.000 1.230 110 P CA 0.211 63.371 63.100 0.100 0.000 0.776 110 P CB 0.251 32.000 31.700 0.081 0.000 0.888 111 Y N 3.297 123.610 120.300 0.022 0.000 2.383 111 Y HA 0.300 4.848 4.550 -0.003 0.000 0.344 111 Y C -0.232 175.738 175.900 0.115 0.000 0.986 111 Y CA -0.385 57.730 58.100 0.025 0.000 1.175 111 Y CB 0.460 38.895 38.460 -0.041 0.000 1.152 111 Y HN 0.271 nan 8.280 nan 0.000 0.511 112 N N 7.527 126.038 118.700 -0.314 0.000 2.546 112 N HA 0.076 4.814 4.740 -0.003 0.000 0.238 112 N C 0.581 175.753 175.510 -0.563 0.000 0.984 112 N CA -0.389 52.465 53.050 -0.327 0.000 0.935 112 N CB 1.540 39.905 38.487 -0.203 0.000 1.122 112 N HN 0.813 nan 8.380 nan 0.000 0.510 113 K N 1.428 121.532 120.400 -0.494 0.000 2.218 113 K HA -0.207 4.112 4.320 -0.003 0.000 0.205 113 K C 0.413 176.879 176.600 -0.224 0.000 1.046 113 K CA 1.539 57.667 56.287 -0.264 0.000 0.933 113 K CB 0.057 32.570 32.500 0.022 0.000 0.728 113 K HN 0.245 nan 8.250 nan 0.000 0.454 114 E N 0.637 120.641 120.200 -0.327 0.000 2.268 114 E HA -0.136 4.213 4.350 -0.003 0.000 0.195 114 E C 1.271 177.662 176.600 -0.348 0.000 0.995 114 E CA 1.021 57.221 56.400 -0.334 0.000 0.836 114 E CB -0.224 29.226 29.700 -0.416 0.000 0.763 114 E HN 0.505 nan 8.360 nan 0.000 0.491 115 H N 0.186 119.025 119.070 -0.384 0.000 2.539 115 H HA 0.207 4.761 4.556 -0.003 0.000 0.269 115 H C 0.225 175.158 175.328 -0.659 0.000 0.980 115 H CA 0.046 55.727 56.048 -0.611 0.000 1.152 115 H CB -0.001 29.183 29.762 -0.964 0.000 1.407 115 H HN 0.072 nan 8.280 nan 0.000 0.564 116 K N 1.973 122.240 120.400 -0.223 0.000 2.368 116 K HA -0.024 4.295 4.320 -0.003 0.000 0.282 116 K C 0.055 176.661 176.600 0.009 0.000 1.035 116 K CA -0.161 56.141 56.287 0.026 0.000 0.973 116 K CB 0.290 32.905 32.500 0.192 0.000 0.957 116 K HN 0.125 nan 8.250 nan 0.000 0.474 117 N N 2.020 120.745 118.700 0.042 0.000 2.725 117 N HA -0.241 4.498 4.740 -0.003 0.000 0.251 117 N C -0.479 175.040 175.510 0.015 0.000 1.031 117 N CA 0.563 53.635 53.050 0.036 0.000 0.720 117 N CB -1.072 37.444 38.487 0.049 0.000 0.930 117 N HN 0.464 nan 8.380 nan 0.000 0.543 118 L N 0.939 122.156 121.223 -0.011 0.000 2.483 118 L HA 0.064 4.403 4.340 -0.003 0.000 0.275 118 L C 0.976 177.886 176.870 0.067 0.000 1.220 118 L CA 0.433 55.288 54.840 0.025 0.000 0.833 118 L CB 0.455 42.503 42.059 -0.018 0.000 1.102 118 L HN 0.101 nan 8.230 nan 0.000 0.490 119 D N 1.569 122.060 120.400 0.152 0.000 2.508 119 D HA 0.004 4.642 4.640 -0.003 0.000 0.224 119 D C 1.272 177.592 176.300 0.034 0.000 1.171 119 D CA 0.597 54.643 54.000 0.076 0.000 1.006 119 D CB 0.423 41.258 40.800 0.059 0.000 1.073 119 D HN 0.751 nan 8.370 nan 0.000 0.513 120 T N 0.496 115.054 114.554 0.007 0.000 2.803 120 T HA -0.207 4.141 4.350 -0.003 0.000 0.269 120 T C 1.648 176.310 174.700 -0.063 0.000 1.052 120 T CA 0.933 63.020 62.100 -0.022 0.000 1.136 120 T CB -0.085 68.755 68.868 -0.045 0.000 0.864 120 T HN 0.279 nan 8.240 nan 0.000 0.467 121 K N 0.806 121.157 120.400 -0.081 0.000 2.280 121 K HA 0.001 4.320 4.320 -0.003 0.000 0.202 121 K C 2.358 178.869 176.600 -0.148 0.000 1.047 121 K CA 1.076 57.306 56.287 -0.095 0.000 0.942 121 K CB -0.056 32.395 32.500 -0.081 0.000 0.739 121 K HN 0.465 nan 8.250 nan 0.000 0.457 122 K N -0.424 119.823 120.400 -0.256 0.000 2.287 122 K HA 0.012 4.330 4.320 -0.003 0.000 0.199 122 K C 0.779 177.092 176.600 -0.478 0.000 1.061 122 K CA 0.403 56.417 56.287 -0.454 0.000 0.976 122 K CB 0.390 32.435 32.500 -0.758 0.000 0.898 122 K HN 0.003 nan 8.250 nan 0.000 0.492 123 Y N -0.198 120.084 120.300 -0.029 0.000 2.467 123 Y HA 0.265 4.813 4.550 -0.003 0.000 0.250 123 Y C 0.509 176.385 175.900 -0.040 0.000 1.155 123 Y CA -0.882 57.200 58.100 -0.031 0.000 1.249 123 Y CB 0.089 38.528 38.460 -0.034 0.000 1.146 123 Y HN -0.008 nan 8.280 nan 0.000 0.524 124 c N 0.000 118.630 118.600 0.049 0.000 2.653 124 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 124 c CA 0.000 56.336 56.329 0.012 0.000 1.963 124 c CB 0.000 42.481 42.510 -0.048 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568