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 3fvj_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 0.000 177.562 177.584 -0.036 0.000 1.274 1 A CA 0.000 51.928 52.037 -0.181 0.000 0.836 1 A CB 0.000 18.908 19.000 -0.153 0.000 0.831 2 L N 1.185 122.556 121.223 0.247 0.000 2.051 2 L HA -0.141 4.198 4.340 -0.002 0.000 0.214 2 L C 2.371 179.368 176.870 0.211 0.000 1.076 2 L CA 3.462 58.480 54.840 0.296 0.000 0.758 2 L CB -0.577 41.558 42.059 0.128 0.000 0.890 2 L HN 0.975 nan 8.230 nan 0.000 0.433 3 W N -0.537 120.830 121.300 0.111 0.000 2.374 3 W HA -0.181 4.478 4.660 -0.002 0.000 0.288 3 W C 1.756 178.329 176.519 0.089 0.000 1.218 3 W CA 0.947 58.340 57.345 0.080 0.000 1.245 3 W CB -1.158 28.336 29.460 0.058 0.000 1.126 3 W HN 0.358 nan 8.180 nan 0.000 0.545 4 Q N -0.213 119.102 119.800 -0.809 0.000 2.172 4 Q HA -0.136 4.203 4.340 -0.002 0.000 0.200 4 Q C 2.168 177.998 176.000 -0.283 0.000 0.964 4 Q CA 1.444 56.755 55.803 -0.821 0.000 0.855 4 Q CB -0.607 27.427 28.738 -1.174 0.000 0.918 4 Q HN 0.208 nan 8.270 nan 0.000 0.444 5 F N 1.880 121.699 119.950 -0.219 0.000 2.146 5 F HA -0.079 4.447 4.527 -0.001 0.000 0.298 5 F C 1.928 177.670 175.800 -0.097 0.000 1.096 5 F CA 1.294 59.228 58.000 -0.111 0.000 1.275 5 F CB -0.036 38.992 39.000 0.046 0.000 1.008 5 F HN -0.153 nan 8.300 nan 0.000 0.480 6 R N -0.438 119.977 120.500 -0.142 0.000 2.092 6 R HA -0.101 4.238 4.340 -0.002 0.000 0.231 6 R C 2.389 178.639 176.300 -0.083 0.000 1.119 6 R CA 1.422 57.417 56.100 -0.175 0.000 0.970 6 R CB -0.607 29.698 30.300 0.008 0.000 0.864 6 R HN 0.219 nan 8.270 nan 0.000 0.440 7 S N 0.805 116.513 115.700 0.012 0.000 2.368 7 S HA -0.076 4.393 4.470 -0.002 0.000 0.224 7 S C 1.921 176.548 174.600 0.046 0.000 1.029 7 S CA 1.077 59.339 58.200 0.104 0.000 0.988 7 S CB -0.036 63.326 63.200 0.270 0.000 0.838 7 S HN 0.245 nan 8.310 nan 0.000 0.462 8 M N 0.692 120.236 119.600 -0.093 0.000 2.149 8 M HA -0.104 4.375 4.480 -0.002 0.000 0.261 8 M C 1.915 178.141 176.300 -0.124 0.000 1.064 8 M CA 1.442 56.674 55.300 -0.113 0.000 1.102 8 M CB -0.646 31.838 32.600 -0.194 0.000 1.369 8 M HN 0.308 nan 8.290 nan 0.000 0.408 9 I N -0.086 120.344 120.570 -0.234 0.000 2.226 9 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 9 I C 2.263 178.337 176.117 -0.072 0.000 1.100 9 I CA 1.383 62.546 61.300 -0.229 0.000 1.374 9 I CB -0.415 37.390 38.000 -0.326 0.000 1.057 9 I HN 0.277 nan 8.210 nan 0.000 0.413 10 K N -0.040 120.341 120.400 -0.031 0.000 2.147 10 K HA -0.207 4.112 4.320 -0.002 0.000 0.205 10 K C 2.307 178.914 176.600 0.011 0.000 1.049 10 K CA 1.445 57.732 56.287 0.001 0.000 0.936 10 K CB -0.379 32.133 32.500 0.019 0.000 0.722 10 K HN 0.449 nan 8.250 nan 0.000 0.446 11 c N 0.779 119.395 118.600 0.028 0.000 2.436 11 c HA -0.060 4.509 4.570 -0.002 0.000 0.277 11 c C 2.813 176.914 174.090 0.018 0.000 1.241 11 c CA 1.427 57.783 56.329 0.044 0.000 1.721 11 c CB -0.811 41.755 42.510 0.094 0.000 2.043 11 c HN 0.524 nan 8.230 nan 0.000 0.472 12 A N -0.422 122.395 122.820 -0.004 0.000 2.066 12 A HA 0.263 4.581 4.320 -0.002 0.000 0.218 12 A C 1.045 178.631 177.584 0.003 0.000 1.157 12 A CA 1.137 53.167 52.037 -0.011 0.000 0.670 12 A CB -0.380 18.594 19.000 -0.043 0.000 0.804 12 A HN 0.692 nan 8.150 nan 0.000 0.453 13 I N -0.816 119.760 120.570 0.009 0.000 2.714 13 I HA 0.200 4.369 4.170 -0.002 0.000 0.276 13 I C -2.216 173.904 176.117 0.005 0.000 1.196 13 I CA -1.678 59.639 61.300 0.028 0.000 1.068 13 I CB 1.919 39.971 38.000 0.087 0.000 1.291 13 I HN -0.049 nan 8.210 nan 0.000 0.530 14 P HA -0.228 nan 4.420 nan 0.000 0.219 14 P C 1.658 178.919 177.300 -0.065 0.000 1.158 14 P CA 1.696 64.782 63.100 -0.024 0.000 0.895 14 P CB 0.250 31.941 31.700 -0.014 0.000 0.792 15 G N -1.190 107.565 108.800 -0.075 0.000 2.650 15 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.214 15 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.214 15 G C 0.407 175.141 174.900 -0.276 0.000 1.136 15 G CA 0.330 45.346 45.100 -0.141 0.000 0.789 15 G HN 0.440 nan 8.290 nan 0.000 0.536 16 S N 0.133 115.728 115.700 -0.176 0.000 2.566 16 S HA 0.085 4.554 4.470 -0.002 0.000 0.280 16 S C -0.084 174.314 174.600 -0.335 0.000 1.343 16 S CA -0.107 57.997 58.200 -0.160 0.000 1.036 16 S CB 0.475 63.747 63.200 0.119 0.000 0.866 16 S HN 0.349 nan 8.310 nan 0.000 0.526 17 H N 2.253 121.309 119.070 -0.023 0.000 2.348 17 H HA 0.278 4.833 4.556 -0.002 0.000 0.232 17 H C -2.060 173.273 175.328 0.009 0.000 1.419 17 H CA -1.765 54.273 56.048 -0.018 0.000 1.416 17 H CB 0.475 30.201 29.762 -0.060 0.000 1.510 17 H HN 0.480 nan 8.280 nan 0.000 0.507 18 P HA -0.319 nan 4.420 nan 0.000 0.218 18 P C 1.998 179.414 177.300 0.193 0.000 1.132 18 P CA 1.034 64.285 63.100 0.252 0.000 0.968 18 P CB 0.476 32.239 31.700 0.105 0.000 0.783 19 L N -1.250 120.046 121.223 0.123 0.000 1.990 19 L HA -0.199 4.139 4.340 -0.002 0.000 0.213 19 L C 2.312 179.226 176.870 0.072 0.000 1.072 19 L CA 2.269 57.166 54.840 0.094 0.000 0.755 19 L CB -1.382 40.721 42.059 0.073 0.000 0.889 19 L HN 0.093 nan 8.230 nan 0.000 0.432 20 M N -0.904 118.725 119.600 0.049 0.000 2.175 20 M HA -0.208 4.271 4.480 -0.002 0.000 0.264 20 M C 1.579 177.860 176.300 -0.031 0.000 1.063 20 M CA 1.938 57.241 55.300 0.006 0.000 1.119 20 M CB -0.147 32.434 32.600 -0.032 0.000 1.377 20 M HN 0.218 nan 8.290 nan 0.000 0.415 21 D N -0.289 120.033 120.400 -0.129 0.000 2.149 21 D HA -0.027 4.612 4.640 -0.002 0.000 0.206 21 D C 1.274 177.316 176.300 -0.429 0.000 0.967 21 D CA 1.320 55.087 54.000 -0.388 0.000 0.848 21 D CB -0.151 40.120 40.800 -0.881 0.000 0.998 21 D HN 0.403 nan 8.370 nan 0.000 0.474 22 F N 0.359 120.334 119.950 0.041 0.000 2.664 22 F HA 0.184 4.710 4.527 -0.002 0.000 0.303 22 F C 0.874 176.694 175.800 0.033 0.000 1.092 22 F CA -0.445 57.522 58.000 -0.055 0.000 1.305 22 F CB -0.047 38.868 39.000 -0.142 0.000 1.054 22 F HN -0.219 nan 8.300 nan 0.000 0.565 23 N N 1.095 119.906 118.700 0.185 0.000 2.399 23 N HA 0.114 4.853 4.740 -0.002 0.000 0.295 23 N C -0.378 175.221 175.510 0.148 0.000 1.048 23 N CA -0.042 53.106 53.050 0.162 0.000 0.886 23 N CB 0.827 39.385 38.487 0.118 0.000 1.185 23 N HN 0.120 nan 8.380 nan 0.000 0.487 24 N N 2.283 121.067 118.700 0.140 0.000 2.726 24 N HA -0.270 4.469 4.740 -0.002 0.000 0.253 24 N C -2.150 173.448 175.510 0.147 0.000 1.059 24 N CA 0.715 53.829 53.050 0.108 0.000 0.701 24 N CB -1.804 36.725 38.487 0.070 0.000 0.899 24 N HN 0.574 nan 8.380 nan 0.000 0.548 25 Y N 0.705 121.019 120.300 0.023 0.000 2.406 25 Y HA 0.573 5.122 4.550 -0.002 0.000 0.340 25 Y C 1.037 176.933 175.900 -0.007 0.000 0.975 25 Y CA 0.675 58.772 58.100 -0.006 0.000 1.056 25 Y CB 1.313 39.753 38.460 -0.034 0.000 1.210 25 Y HN 0.602 nan 8.280 nan 0.000 0.448 26 G N 2.725 111.341 108.800 -0.307 0.000 2.582 26 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.288 26 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.288 26 G C 0.673 175.548 174.900 -0.042 0.000 1.247 26 G CA 0.245 45.245 45.100 -0.166 0.000 0.972 26 G HN 0.959 nan 8.290 nan 0.000 0.557 27 c N -1.675 116.927 118.600 0.002 0.000 2.791 27 c HA 0.461 5.029 4.570 -0.002 0.000 0.288 27 c C 1.904 175.797 174.090 -0.328 0.000 1.271 27 c CA 1.218 57.471 56.329 -0.127 0.000 1.726 27 c CB -0.805 41.648 42.510 -0.096 0.000 2.145 27 c HN 0.500 nan 8.230 nan 0.000 0.572 28 Y N -1.354 118.997 120.300 0.085 0.000 2.432 28 Y HA 0.238 4.787 4.550 -0.002 0.000 0.252 28 Y C 1.378 177.365 175.900 0.144 0.000 1.097 28 Y CA -0.255 57.908 58.100 0.105 0.000 1.250 28 Y CB -0.039 38.479 38.460 0.097 0.000 1.245 28 Y HN 0.089 nan 8.280 nan 0.000 0.522 29 c N 2.460 121.222 118.600 0.270 0.000 2.518 29 c HA 0.671 5.240 4.570 -0.002 0.000 0.456 29 c C 1.168 175.383 174.090 0.209 0.000 1.016 29 c CA 0.347 56.828 56.329 0.253 0.000 1.210 29 c CB -1.930 40.723 42.510 0.237 0.000 1.542 29 c HN 0.710 nan 8.230 nan 0.000 0.545 30 G N 1.359 110.275 108.800 0.194 0.000 2.360 30 G HA2 0.352 4.311 3.960 -0.002 0.000 0.276 30 G HA3 0.352 4.311 3.960 -0.002 0.000 0.276 30 G C -1.607 173.372 174.900 0.132 0.000 1.256 30 G CA -0.779 44.405 45.100 0.140 0.000 0.890 30 G HN 0.300 nan 8.290 nan 0.000 0.486 31 L N 2.119 123.396 121.223 0.090 0.000 2.315 31 L HA 0.572 4.911 4.340 -0.002 0.000 0.283 31 L C 1.286 178.199 176.870 0.072 0.000 1.089 31 L CA 1.991 56.887 54.840 0.093 0.000 0.833 31 L CB 0.142 42.242 42.059 0.068 0.000 1.170 31 L HN 2.455 nan 8.230 nan 0.000 0.442 32 G N 3.394 112.257 108.800 0.106 0.000 2.575 32 G HA2 0.228 4.187 3.960 -0.002 0.000 0.267 32 G HA3 0.228 4.187 3.960 -0.002 0.000 0.267 32 G C 0.112 175.006 174.900 -0.010 0.000 1.264 32 G CA -0.074 45.074 45.100 0.080 0.000 0.935 32 G HN 1.784 nan 8.290 nan 0.000 0.568 33 G N -2.675 106.049 108.800 -0.126 0.000 2.315 33 G HA2 0.816 4.775 3.960 -0.002 0.000 0.294 33 G HA3 0.816 4.775 3.960 -0.002 0.000 0.294 33 G C -0.557 174.103 174.900 -0.401 0.000 1.300 33 G CA 0.930 45.717 45.100 -0.522 0.000 0.843 33 G HN 2.781 nan 8.290 nan 0.000 0.527 34 S N -1.781 113.575 115.700 -0.574 0.000 2.587 34 S HA 0.912 5.381 4.470 -0.002 0.000 0.269 34 S C 0.569 175.144 174.600 -0.041 0.000 1.154 34 S CA 0.505 58.613 58.200 -0.153 0.000 0.824 34 S CB 1.226 64.369 63.200 -0.094 0.000 1.118 34 S HN 2.947 nan 8.310 nan 0.000 0.462 35 G N 0.977 109.839 108.800 0.104 0.000 2.569 35 G HA2 -0.037 3.921 3.960 -0.002 0.000 0.259 35 G HA3 -0.037 3.921 3.960 -0.002 0.000 0.259 35 G C -0.250 174.808 174.900 0.264 0.000 1.263 35 G CA -0.015 45.167 45.100 0.137 0.000 0.928 35 G HN 1.559 nan 8.290 nan 0.000 0.572 36 T N 3.352 118.021 114.554 0.192 0.000 2.859 36 T HA 0.633 4.982 4.350 -0.002 0.000 0.281 36 T C -2.269 172.545 174.700 0.191 0.000 1.005 36 T CA -0.479 61.721 62.100 0.166 0.000 1.025 36 T CB 1.805 70.719 68.868 0.077 0.000 0.977 36 T HN 0.542 nan 8.240 nan 0.000 0.458 37 P HA 0.041 nan 4.420 nan 0.000 0.266 37 P C 1.065 178.384 177.300 0.030 0.000 1.195 37 P CA -0.291 62.896 63.100 0.146 0.000 0.768 37 P CB 0.398 32.134 31.700 0.061 0.000 0.838 38 V N -1.161 118.721 119.914 -0.054 0.000 3.129 38 V HA 0.079 4.198 4.120 -0.002 0.000 0.259 38 V C 0.331 176.293 176.094 -0.221 0.000 1.116 38 V CA 1.312 63.480 62.300 -0.221 0.000 1.127 38 V CB -1.131 30.371 31.823 -0.534 0.000 0.742 38 V HN 0.637 nan 8.190 nan 0.000 0.474 39 D N -2.358 117.982 120.400 -0.101 0.000 2.792 39 D HA 0.175 4.814 4.640 -0.002 0.000 0.335 39 D C 0.524 176.847 176.300 0.037 0.000 1.353 39 D CA -0.246 53.748 54.000 -0.010 0.000 0.839 39 D CB 0.615 41.442 40.800 0.045 0.000 1.396 39 D HN -0.014 nan 8.370 nan 0.000 0.479 40 E N -0.732 119.499 120.200 0.051 0.000 2.049 40 E HA -0.181 4.167 4.350 -0.002 0.000 0.198 40 E C 1.808 178.440 176.600 0.054 0.000 1.007 40 E CA 1.365 57.795 56.400 0.050 0.000 0.809 40 E CB -0.150 29.582 29.700 0.054 0.000 0.749 40 E HN 0.347 nan 8.360 nan 0.000 0.450 41 L N 1.742 122.988 121.223 0.038 0.000 1.989 41 L HA -0.224 4.114 4.340 -0.002 0.000 0.211 41 L C 1.934 178.798 176.870 -0.010 0.000 1.071 41 L CA 2.112 56.918 54.840 -0.056 0.000 0.749 41 L CB -0.588 41.325 42.059 -0.243 0.000 0.890 41 L HN 0.033 nan 8.230 nan 0.000 0.431 42 D N -0.778 119.687 120.400 0.108 0.000 2.149 42 D HA -0.251 4.388 4.640 -0.002 0.000 0.198 42 D C 2.395 178.780 176.300 0.141 0.000 0.990 42 D CA 1.189 55.298 54.000 0.182 0.000 0.839 42 D CB -0.081 40.825 40.800 0.176 0.000 0.948 42 D HN 0.336 nan 8.370 nan 0.000 0.460 43 R N -0.559 119.987 120.500 0.078 0.000 2.115 43 R HA -0.060 4.279 4.340 -0.002 0.000 0.226 43 R C 2.233 178.568 176.300 0.058 0.000 1.100 43 R CA 1.139 57.256 56.100 0.027 0.000 0.980 43 R CB -0.428 29.879 30.300 0.011 0.000 0.875 43 R HN 0.237 nan 8.270 nan 0.000 0.445 44 c N -0.161 118.513 118.600 0.123 0.000 2.413 44 c HA -0.139 4.430 4.570 -0.002 0.000 0.276 44 c C 2.863 177.123 174.090 0.284 0.000 1.248 44 c CA 0.493 56.950 56.329 0.214 0.000 1.742 44 c CB -0.963 41.782 42.510 0.392 0.000 2.017 44 c HN 0.674 nan 8.230 nan 0.000 0.481 45 c N -0.078 118.703 118.600 0.302 0.000 2.446 45 c HA -0.104 4.465 4.570 -0.002 0.000 0.277 45 c C 2.676 176.902 174.090 0.228 0.000 1.275 45 c CA 1.019 57.550 56.329 0.337 0.000 1.727 45 c CB -1.365 41.336 42.510 0.318 0.000 2.010 45 c HN 0.662 nan 8.230 nan 0.000 0.486 46 E N 0.690 120.931 120.200 0.069 0.000 2.077 46 E HA -0.200 4.148 4.350 -0.002 0.000 0.193 46 E C 1.955 178.488 176.600 -0.112 0.000 0.989 46 E CA 1.665 57.922 56.400 -0.238 0.000 0.800 46 E CB -0.090 29.206 29.700 -0.675 0.000 0.746 46 E HN 0.571 nan 8.360 nan 0.000 0.452 47 T N 0.188 114.717 114.554 -0.043 0.000 2.746 47 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 47 T C 1.643 176.341 174.700 -0.004 0.000 1.039 47 T CA 1.359 63.444 62.100 -0.025 0.000 1.142 47 T CB -0.459 68.406 68.868 -0.006 0.000 0.866 47 T HN 0.369 nan 8.240 nan 0.000 0.444 48 H N 1.012 120.036 119.070 -0.076 0.000 2.353 48 H HA -0.113 4.442 4.556 -0.001 0.000 0.300 48 H C 1.738 176.941 175.328 -0.208 0.000 1.090 48 H CA 1.652 57.591 56.048 -0.182 0.000 1.327 48 H CB -0.002 29.626 29.762 -0.223 0.000 1.383 48 H HN 0.250 nan 8.280 nan 0.000 0.508 49 D N 0.347 120.689 120.400 -0.096 0.000 2.097 49 D HA -0.141 4.498 4.640 -0.002 0.000 0.195 49 D C 1.990 178.257 176.300 -0.054 0.000 0.989 49 D CA 0.846 54.795 54.000 -0.085 0.000 0.827 49 D CB -0.418 40.439 40.800 0.096 0.000 0.966 49 D HN 0.378 nan 8.370 nan 0.000 0.456 50 N N 0.033 118.710 118.700 -0.039 0.000 2.149 50 N HA -0.138 4.601 4.740 -0.002 0.000 0.188 50 N C 1.911 177.430 175.510 0.015 0.000 1.019 50 N CA 0.483 53.524 53.050 -0.014 0.000 0.857 50 N CB -0.825 37.644 38.487 -0.031 0.000 0.997 50 N HN 0.240 nan 8.380 nan 0.000 0.426 51 c N 0.214 118.813 118.600 -0.001 0.000 2.429 51 c HA -0.093 4.475 4.570 -0.002 0.000 0.277 51 c C 2.404 176.597 174.090 0.171 0.000 1.262 51 c CA 0.309 56.688 56.329 0.084 0.000 1.733 51 c CB -1.332 41.168 42.510 -0.017 0.000 2.010 51 c HN 0.359 nan 8.230 nan 0.000 0.483 52 Y N 0.817 120.961 120.300 -0.260 0.000 2.314 52 Y HA -0.020 4.529 4.550 -0.002 0.000 0.293 52 Y C 2.681 178.451 175.900 -0.217 0.000 1.129 52 Y CA 1.514 59.412 58.100 -0.337 0.000 1.201 52 Y CB -0.741 37.418 38.460 -0.501 0.000 0.999 52 Y HN 0.352 nan 8.280 nan 0.000 0.541 53 R N 0.283 120.796 120.500 0.022 0.000 2.066 53 R HA -0.146 4.192 4.340 -0.002 0.000 0.232 53 R C 1.591 177.872 176.300 -0.033 0.000 1.131 53 R CA 1.832 57.930 56.100 -0.004 0.000 0.955 53 R CB -0.133 30.177 30.300 0.017 0.000 0.851 53 R HN 0.205 nan 8.270 nan 0.000 0.432 54 D N 0.308 120.704 120.400 -0.007 0.000 2.144 54 D HA -0.141 4.497 4.640 -0.002 0.000 0.199 54 D C 1.679 177.828 176.300 -0.252 0.000 0.984 54 D CA 1.441 55.418 54.000 -0.039 0.000 0.834 54 D CB -0.252 40.624 40.800 0.127 0.000 0.955 54 D HN 0.378 nan 8.370 nan 0.000 0.465 55 A N 1.001 123.609 122.820 -0.352 0.000 1.877 55 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 55 A C 2.059 179.566 177.584 -0.128 0.000 1.186 55 A CA 1.442 53.150 52.037 -0.547 0.000 0.620 55 A CB -0.400 18.293 19.000 -0.512 0.000 0.822 55 A HN 0.128 nan 8.150 nan 0.000 0.443 56 K N -0.205 120.146 120.400 -0.082 0.000 2.209 56 K HA -0.077 4.242 4.320 -0.002 0.000 0.204 56 K C 0.861 177.458 176.600 -0.005 0.000 1.048 56 K CA 1.388 57.701 56.287 0.044 0.000 0.940 56 K CB -0.224 32.274 32.500 -0.004 0.000 0.729 56 K HN 0.593 nan 8.250 nan 0.000 0.451 57 N N 0.396 119.059 118.700 -0.062 0.000 2.313 57 N HA 0.083 4.822 4.740 -0.002 0.000 0.207 57 N C -0.824 174.630 175.510 -0.093 0.000 1.141 57 N CA -0.237 52.775 53.050 -0.062 0.000 0.830 57 N CB 0.277 38.734 38.487 -0.049 0.000 1.008 57 N HN -0.008 nan 8.380 nan 0.000 0.481 58 L N 0.941 122.085 121.223 -0.131 0.000 2.265 58 L HA 0.154 4.493 4.340 -0.002 0.000 0.288 58 L C 0.730 177.524 176.870 -0.126 0.000 1.058 58 L CA -0.546 54.201 54.840 -0.155 0.000 0.809 58 L CB 1.097 43.013 42.059 -0.238 0.000 1.179 58 L HN 0.049 nan 8.230 nan 0.000 0.429 59 D N 0.506 120.847 120.400 -0.098 0.000 2.149 59 D HA -0.161 4.478 4.640 -0.002 0.000 0.198 59 D C 1.998 178.234 176.300 -0.106 0.000 0.990 59 D CA 1.742 55.691 54.000 -0.086 0.000 0.839 59 D CB 0.122 40.884 40.800 -0.063 0.000 0.948 59 D HN 0.644 nan 8.370 nan 0.000 0.460 60 S N -0.795 114.836 115.700 -0.114 0.000 2.481 60 S HA -0.040 4.429 4.470 -0.002 0.000 0.231 60 S C 1.069 175.557 174.600 -0.187 0.000 0.996 60 S CA -0.011 58.115 58.200 -0.124 0.000 0.942 60 S CB -0.269 62.873 63.200 -0.098 0.000 0.768 60 S HN 0.131 nan 8.310 nan 0.000 0.520 61 c N 1.766 120.213 118.600 -0.255 0.000 2.411 61 c HA 0.830 5.399 4.570 -0.002 0.000 0.330 61 c C -0.011 173.773 174.090 -0.510 0.000 1.224 61 c CA -0.956 55.096 56.329 -0.461 0.000 1.770 61 c CB 1.157 43.306 42.510 -0.603 0.000 2.297 61 c HN 0.398 nan 8.230 nan 0.000 0.507 62 K N 2.470 122.498 120.400 -0.619 0.000 2.656 62 K HA 0.552 4.871 4.320 -0.002 0.000 0.241 62 K C -1.348 174.977 176.600 -0.459 0.000 0.967 62 K CA -0.189 55.852 56.287 -0.411 0.000 0.946 62 K CB -0.071 32.301 32.500 -0.212 0.000 1.164 62 K HN 0.491 nan 8.250 nan 0.000 0.459 63 F N 3.281 123.189 119.950 -0.069 0.000 2.375 63 F HA 0.341 4.866 4.527 -0.003 0.000 0.333 63 F C 0.686 176.470 175.800 -0.027 0.000 1.104 63 F CA -1.120 56.846 58.000 -0.057 0.000 1.149 63 F CB 0.591 39.536 39.000 -0.091 0.000 1.190 63 F HN 0.277 nan 8.300 nan 0.000 0.533 64 L N 3.190 124.511 121.223 0.164 0.000 2.540 64 L HA 0.059 4.398 4.340 -0.002 0.000 0.276 64 L C 0.723 177.662 176.870 0.115 0.000 1.212 64 L CA 0.454 55.358 54.840 0.106 0.000 0.893 64 L CB 0.150 42.268 42.059 0.097 0.000 1.138 64 L HN 0.601 nan 8.230 nan 0.000 0.491 65 V N 3.097 123.062 119.914 0.084 0.000 2.956 65 V HA -0.365 3.754 4.120 -0.002 0.000 0.165 65 V C 0.913 177.062 176.094 0.091 0.000 0.450 65 V CA 1.271 63.619 62.300 0.080 0.000 1.165 65 V CB -2.554 29.320 31.823 0.086 0.000 1.346 65 V HN 1.104 nan 8.190 nan 0.000 1.106 66 D N -0.391 120.075 120.400 0.110 0.000 2.811 66 D HA -0.191 4.448 4.640 -0.002 0.000 0.231 66 D C 0.030 176.392 176.300 0.102 0.000 1.157 66 D CA 1.496 55.573 54.000 0.128 0.000 0.716 66 D CB -0.615 40.234 40.800 0.082 0.000 1.077 66 D HN 0.869 nan 8.370 nan 0.000 0.428 67 N N -0.817 117.942 118.700 0.098 0.000 2.524 67 N HA 0.338 5.077 4.740 -0.002 0.000 0.261 67 N C -2.152 173.286 175.510 -0.120 0.000 0.998 67 N CA -2.247 50.822 53.050 0.031 0.000 0.915 67 N CB 1.712 40.276 38.487 0.130 0.000 1.187 67 N HN -0.262 nan 8.380 nan 0.000 0.507 68 P HA -0.109 nan 4.420 nan 0.000 0.218 68 P C 0.558 177.542 177.300 -0.527 0.000 1.146 68 P CA 1.115 63.561 63.100 -1.091 0.000 0.813 68 P CB 0.022 30.628 31.700 -1.822 0.000 0.778 69 Y N -0.377 119.876 120.300 -0.079 0.000 2.483 69 Y HA -0.145 4.404 4.550 -0.001 0.000 0.291 69 Y C 2.297 178.230 175.900 0.056 0.000 1.143 69 Y CA 1.627 59.789 58.100 0.103 0.000 1.289 69 Y CB -1.629 36.949 38.460 0.196 0.000 0.983 69 Y HN 0.123 nan 8.280 nan 0.000 0.556 70 T N -2.966 111.689 114.554 0.168 0.000 3.081 70 T HA -0.018 4.331 4.350 -0.002 0.000 0.255 70 T C 0.629 175.401 174.700 0.121 0.000 1.113 70 T CA 0.107 62.300 62.100 0.154 0.000 1.082 70 T CB -0.158 68.798 68.868 0.146 0.000 0.939 70 T HN 0.064 nan 8.240 nan 0.000 0.506 71 E N 2.586 122.836 120.200 0.083 0.000 2.166 71 E HA 0.337 4.686 4.350 -0.002 0.000 0.279 71 E C -0.366 176.241 176.600 0.011 0.000 1.095 71 E CA -0.170 56.301 56.400 0.118 0.000 0.888 71 E CB 0.515 30.346 29.700 0.219 0.000 1.041 71 E HN 0.309 nan 8.360 nan 0.000 0.414 72 S N 4.597 120.298 115.700 0.002 0.000 2.513 72 S HA 0.485 4.954 4.470 -0.002 0.000 0.276 72 S C -0.897 173.656 174.600 -0.078 0.000 1.254 72 S CA -0.590 57.526 58.200 -0.141 0.000 1.053 72 S CB 0.042 63.257 63.200 0.025 0.000 0.958 72 S HN 0.461 nan 8.310 nan 0.000 0.491 73 Y N 1.302 121.628 120.300 0.043 0.000 2.790 73 Y HA 0.804 5.353 4.550 -0.002 0.000 0.323 73 Y C -0.170 175.792 175.900 0.104 0.000 1.230 73 Y CA -1.686 56.452 58.100 0.063 0.000 1.121 73 Y CB 0.592 39.075 38.460 0.038 0.000 1.328 73 Y HN 0.481 nan 8.280 nan 0.000 0.514 74 S N 0.618 116.590 115.700 0.453 0.000 2.473 74 S HA 0.743 5.212 4.470 -0.002 0.000 0.307 74 S C -1.478 173.368 174.600 0.409 0.000 1.094 74 S CA -0.396 58.008 58.200 0.341 0.000 1.070 74 S CB -0.001 63.303 63.200 0.175 0.000 1.019 74 S HN 0.896 nan 8.310 nan 0.000 0.480 75 Y N 1.162 121.568 120.300 0.177 0.000 2.670 75 Y HA 0.791 5.340 4.550 -0.002 0.000 0.334 75 Y C -0.955 174.989 175.900 0.074 0.000 1.185 75 Y CA -0.943 57.217 58.100 0.100 0.000 1.053 75 Y CB 0.947 39.475 38.460 0.113 0.000 1.298 75 Y HN 0.629 nan 8.280 nan 0.000 0.459 76 S N 0.963 116.548 115.700 -0.192 0.000 2.546 76 S HA 0.630 5.099 4.470 -0.002 0.000 0.274 76 S C -1.555 173.005 174.600 -0.066 0.000 1.121 76 S CA -0.742 57.296 58.200 -0.270 0.000 0.887 76 S CB 1.331 64.459 63.200 -0.120 0.000 1.094 76 S HN 1.241 nan 8.310 nan 0.000 0.474 77 c N 2.132 120.689 118.600 -0.071 0.000 2.351 77 c HA 0.877 5.446 4.570 -0.002 0.000 0.326 77 c C -0.024 174.072 174.090 0.010 0.000 1.272 77 c CA 0.026 56.376 56.329 0.036 0.000 1.650 77 c CB 0.642 43.201 42.510 0.082 0.000 2.257 77 c HN 1.009 nan 8.230 nan 0.000 0.505 78 S N 5.874 121.586 115.700 0.020 0.000 2.673 78 S HA 0.389 4.857 4.470 -0.002 0.000 0.256 78 S C -0.724 173.883 174.600 0.013 0.000 1.141 78 S CA -0.378 57.828 58.200 0.010 0.000 1.109 78 S CB -0.224 62.979 63.200 0.004 0.000 1.101 78 S HN 0.986 nan 8.310 nan 0.000 0.471 79 N N 3.530 122.238 118.700 0.012 0.000 2.671 79 N HA -0.149 4.589 4.740 -0.002 0.000 0.261 79 N C 0.495 176.012 175.510 0.012 0.000 1.053 79 N CA 1.483 54.539 53.050 0.011 0.000 0.732 79 N CB -1.738 36.753 38.487 0.007 0.000 0.887 79 N HN 0.918 nan 8.380 nan 0.000 0.546 80 T N -2.399 112.165 114.554 0.017 0.000 8.466 80 T HA -0.319 4.030 4.350 -0.002 0.000 0.319 80 T C 0.242 174.951 174.700 0.015 0.000 2.022 80 T CA 2.123 64.232 62.100 0.015 0.000 3.147 80 T CB -0.540 68.334 68.868 0.010 0.000 2.153 80 T HN 0.696 nan 8.240 nan 0.000 1.109 81 E N 1.147 121.358 120.200 0.017 0.000 2.200 81 E HA 0.580 4.929 4.350 -0.002 0.000 0.283 81 E C -0.332 176.288 176.600 0.034 0.000 1.015 81 E CA -0.409 56.001 56.400 0.016 0.000 0.819 81 E CB 0.390 30.096 29.700 0.010 0.000 1.081 81 E HN 0.509 nan 8.360 nan 0.000 0.397 82 I N 3.823 124.414 120.570 0.035 0.000 2.392 82 I HA 0.310 4.479 4.170 -0.002 0.000 0.295 82 I C -0.252 175.898 176.117 0.054 0.000 0.985 82 I CA -0.480 60.864 61.300 0.075 0.000 1.221 82 I CB 1.895 39.924 38.000 0.049 0.000 1.366 82 I HN 0.429 nan 8.210 nan 0.000 0.467 83 T N 4.659 119.266 114.554 0.088 0.000 2.881 83 T HA 0.272 4.621 4.350 -0.002 0.000 0.291 83 T C -0.661 174.081 174.700 0.070 0.000 0.990 83 T CA -0.331 61.798 62.100 0.047 0.000 0.976 83 T CB 0.929 69.812 68.868 0.026 0.000 0.970 83 T HN 0.491 nan 8.240 nan 0.000 0.438 84 c N 4.188 122.796 118.600 0.013 0.000 2.415 84 c HA 0.339 4.907 4.570 -0.002 0.000 0.369 84 c C 1.175 175.272 174.090 0.012 0.000 1.279 84 c CA -1.006 55.320 56.329 -0.006 0.000 1.886 84 c CB -0.652 41.791 42.510 -0.111 0.000 2.468 84 c HN 0.794 nan 8.230 nan 0.000 0.553 85 N N 1.845 120.574 118.700 0.048 0.000 2.447 85 N HA -0.058 4.680 4.740 -0.002 0.000 0.263 85 N C 1.333 176.859 175.510 0.026 0.000 1.226 85 N CA 0.424 53.499 53.050 0.042 0.000 0.906 85 N CB 0.996 39.523 38.487 0.066 0.000 1.060 85 N HN 0.854 nan 8.380 nan 0.000 0.468 86 S N 3.469 119.178 115.700 0.015 0.000 2.469 86 S HA -0.092 4.377 4.470 -0.002 0.000 0.238 86 S C 1.112 175.723 174.600 0.019 0.000 0.998 86 S CA 0.922 59.128 58.200 0.010 0.000 0.957 86 S CB -0.005 63.198 63.200 0.005 0.000 0.764 86 S HN 0.619 nan 8.310 nan 0.000 0.514 87 K N 1.160 121.577 120.400 0.029 0.000 2.444 87 K HA 0.191 4.509 4.320 -0.002 0.000 0.193 87 K C -0.219 176.409 176.600 0.046 0.000 1.024 87 K CA -0.218 56.089 56.287 0.033 0.000 1.077 87 K CB -0.075 32.444 32.500 0.033 0.000 0.833 87 K HN 0.346 nan 8.250 nan 0.000 0.517 88 N N 2.879 121.612 118.700 0.056 0.000 2.479 88 N HA -0.039 4.700 4.740 -0.002 0.000 0.257 88 N C -0.180 175.365 175.510 0.058 0.000 1.232 88 N CA 0.170 53.267 53.050 0.077 0.000 0.920 88 N CB 0.405 38.945 38.487 0.088 0.000 1.105 88 N HN 0.324 nan 8.380 nan 0.000 0.444 89 N N -0.270 118.467 118.700 0.062 0.000 2.399 89 N HA 0.110 4.849 4.740 -0.002 0.000 0.250 89 N C 0.883 176.423 175.510 0.051 0.000 1.272 89 N CA -0.397 52.678 53.050 0.042 0.000 0.928 89 N CB 0.800 39.303 38.487 0.027 0.000 1.158 89 N HN 0.428 nan 8.380 nan 0.000 0.463 90 A N 1.020 123.863 122.820 0.037 0.000 1.915 90 A HA -0.258 4.061 4.320 -0.002 0.000 0.220 90 A C 2.374 180.017 177.584 0.097 0.000 1.198 90 A CA 1.887 53.958 52.037 0.056 0.000 0.647 90 A CB -1.276 17.742 19.000 0.030 0.000 0.825 90 A HN 0.876 nan 8.150 nan 0.000 0.456 91 c N -1.161 117.475 118.600 0.059 0.000 2.453 91 c HA -0.047 4.522 4.570 -0.002 0.000 0.277 91 c C 2.619 176.844 174.090 0.226 0.000 1.262 91 c CA 0.975 57.367 56.329 0.106 0.000 1.718 91 c CB -1.428 41.039 42.510 -0.071 0.000 2.031 91 c HN 0.704 nan 8.230 nan 0.000 0.480 92 E N 1.330 121.636 120.200 0.177 0.000 2.077 92 E HA -0.166 4.182 4.350 -0.002 0.000 0.193 92 E C 2.373 179.051 176.600 0.131 0.000 0.989 92 E CA 1.395 57.919 56.400 0.208 0.000 0.800 92 E CB -0.282 29.533 29.700 0.192 0.000 0.746 92 E HN 0.667 nan 8.360 nan 0.000 0.452 93 A N 0.883 123.756 122.820 0.089 0.000 1.902 93 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 93 A C 1.976 179.558 177.584 -0.004 0.000 1.181 93 A CA 1.080 53.123 52.037 0.010 0.000 0.623 93 A CB -0.717 18.296 19.000 0.021 0.000 0.818 93 A HN 0.297 nan 8.150 nan 0.000 0.443 94 F N 0.694 120.610 119.950 -0.057 0.000 2.102 94 F HA -0.179 4.347 4.527 -0.002 0.000 0.298 94 F C 1.997 177.713 175.800 -0.140 0.000 1.105 94 F CA 1.503 59.456 58.000 -0.077 0.000 1.239 94 F CB -0.041 38.940 39.000 -0.033 0.000 0.991 94 F HN 0.138 nan 8.300 nan 0.000 0.474 95 I N -0.654 119.997 120.570 0.136 0.000 2.252 95 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 95 I C 2.903 178.908 176.117 -0.186 0.000 1.102 95 I CA 1.056 62.319 61.300 -0.062 0.000 1.385 95 I CB -2.032 35.911 38.000 -0.094 0.000 1.064 95 I HN 0.346 nan 8.210 nan 0.000 0.414 96 c N 1.689 120.047 118.600 -0.405 0.000 2.413 96 c HA -0.178 4.391 4.570 -0.002 0.000 0.276 96 c C 2.744 176.544 174.090 -0.484 0.000 1.248 96 c CA 1.139 56.928 56.329 -0.900 0.000 1.742 96 c CB -1.167 40.815 42.510 -0.880 0.000 2.017 96 c HN 0.511 nan 8.230 nan 0.000 0.481 97 N N -0.044 118.457 118.700 -0.332 0.000 2.216 97 N HA -0.090 4.649 4.740 -0.002 0.000 0.183 97 N C 1.724 177.085 175.510 -0.249 0.000 1.017 97 N CA 1.694 54.574 53.050 -0.282 0.000 0.861 97 N CB -0.593 37.712 38.487 -0.305 0.000 0.986 97 N HN 0.576 nan 8.380 nan 0.000 0.428 98 c N 1.294 119.757 118.600 -0.228 0.000 2.413 98 c HA -0.107 4.462 4.570 -0.002 0.000 0.276 98 c C 2.280 176.333 174.090 -0.061 0.000 1.236 98 c CA 0.515 56.771 56.329 -0.122 0.000 1.735 98 c CB -0.839 41.661 42.510 -0.017 0.000 2.031 98 c HN 0.429 nan 8.230 nan 0.000 0.474 99 D N 0.037 120.365 120.400 -0.120 0.000 2.097 99 D HA -0.127 4.512 4.640 -0.002 0.000 0.195 99 D C 2.256 178.483 176.300 -0.123 0.000 0.989 99 D CA 1.041 54.894 54.000 -0.246 0.000 0.827 99 D CB -0.553 40.180 40.800 -0.112 0.000 0.966 99 D HN 0.501 nan 8.370 nan 0.000 0.456 100 R N 0.643 121.040 120.500 -0.170 0.000 2.073 100 R HA -0.114 4.225 4.340 -0.002 0.000 0.234 100 R C 1.689 177.900 176.300 -0.149 0.000 1.134 100 R CA 1.328 57.337 56.100 -0.153 0.000 0.952 100 R CB -0.011 30.190 30.300 -0.165 0.000 0.850 100 R HN 0.064 nan 8.270 nan 0.000 0.433 101 N N 0.523 119.132 118.700 -0.152 0.000 2.166 101 N HA -0.132 4.606 4.740 -0.002 0.000 0.186 101 N C 1.545 176.953 175.510 -0.169 0.000 1.019 101 N CA 1.457 54.425 53.050 -0.137 0.000 0.856 101 N CB -0.302 38.110 38.487 -0.126 0.000 0.993 101 N HN 0.364 nan 8.380 nan 0.000 0.426 102 A N 0.988 123.671 122.820 -0.229 0.000 1.873 102 A HA 0.103 4.422 4.320 -0.002 0.000 0.215 102 A C 2.378 179.494 177.584 -0.781 0.000 1.186 102 A CA 1.719 53.486 52.037 -0.450 0.000 0.616 102 A CB -0.815 17.849 19.000 -0.559 0.000 0.823 102 A HN 0.288 nan 8.150 nan 0.000 0.442 103 A N 0.017 122.529 122.820 -0.513 0.000 1.908 103 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 103 A C 2.124 179.533 177.584 -0.292 0.000 1.181 103 A CA 1.632 53.368 52.037 -0.501 0.000 0.627 103 A CB -0.629 18.210 19.000 -0.267 0.000 0.818 103 A HN 0.500 nan 8.150 nan 0.000 0.445 104 I N -1.135 119.323 120.570 -0.187 0.000 2.252 104 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 104 I C 2.669 178.759 176.117 -0.045 0.000 1.102 104 I CA 1.126 62.371 61.300 -0.091 0.000 1.385 104 I CB -0.425 37.531 38.000 -0.073 0.000 1.064 104 I HN 0.540 nan 8.210 nan 0.000 0.414 105 c N 0.855 119.421 118.600 -0.057 0.000 2.413 105 c HA -0.216 4.353 4.570 -0.002 0.000 0.276 105 c C 2.826 177.023 174.090 0.178 0.000 1.248 105 c CA 0.722 57.079 56.329 0.047 0.000 1.742 105 c CB -1.072 41.469 42.510 0.052 0.000 2.017 105 c HN 0.421 nan 8.230 nan 0.000 0.481 106 F N 2.079 121.942 119.950 -0.144 0.000 2.134 106 F HA -0.069 4.456 4.527 -0.002 0.000 0.299 106 F C 2.902 178.650 175.800 -0.086 0.000 1.097 106 F CA 1.735 59.607 58.000 -0.212 0.000 1.264 106 F CB -1.508 37.138 39.000 -0.589 0.000 1.001 106 F HN 0.400 nan 8.300 nan 0.000 0.479 107 S N -0.487 115.284 115.700 0.119 0.000 2.474 107 S HA -0.133 4.335 4.470 -0.002 0.000 0.235 107 S C 1.475 176.124 174.600 0.082 0.000 0.997 107 S CA 0.889 59.141 58.200 0.087 0.000 0.949 107 S CB -0.446 62.775 63.200 0.035 0.000 0.766 107 S HN 0.446 nan 8.310 nan 0.000 0.517 108 K N 0.621 121.069 120.400 0.080 0.000 2.374 108 K HA 0.455 4.774 4.320 -0.002 0.000 0.202 108 K C 0.104 176.749 176.600 0.076 0.000 1.040 108 K CA 0.179 56.505 56.287 0.065 0.000 1.085 108 K CB 0.994 33.520 32.500 0.044 0.000 0.873 108 K HN 0.400 nan 8.250 nan 0.000 0.539 109 A N 2.544 125.422 122.820 0.098 0.000 2.305 109 A HA 0.487 4.806 4.320 -0.002 0.000 0.322 109 A C -2.537 175.111 177.584 0.108 0.000 1.187 109 A CA -1.574 50.517 52.037 0.090 0.000 0.825 109 A CB 0.286 19.333 19.000 0.079 0.000 1.164 109 A HN -0.085 nan 8.150 nan 0.000 0.498 110 P HA 0.066 nan 4.420 nan 0.000 0.266 110 P C -1.166 176.222 177.300 0.148 0.000 1.195 110 P CA 0.545 63.717 63.100 0.119 0.000 0.768 110 P CB 0.125 31.882 31.700 0.095 0.000 0.838 111 Y N 3.083 123.423 120.300 0.067 0.000 2.491 111 Y HA 0.265 4.814 4.550 -0.002 0.000 0.334 111 Y C -0.157 175.817 175.900 0.123 0.000 0.969 111 Y CA -0.648 57.495 58.100 0.072 0.000 1.241 111 Y CB 0.158 38.618 38.460 -0.000 0.000 1.105 111 Y HN 0.257 nan 8.280 nan 0.000 0.503 112 N N 6.996 125.693 118.700 -0.004 0.000 2.469 112 N HA 0.092 4.831 4.740 -0.002 0.000 0.239 112 N C 0.645 176.087 175.510 -0.114 0.000 1.053 112 N CA -0.124 52.910 53.050 -0.027 0.000 0.937 112 N CB 1.324 39.770 38.487 -0.068 0.000 1.163 112 N HN 0.723 nan 8.380 nan 0.000 0.509 113 K N 1.209 121.628 120.400 0.032 0.000 2.211 113 K HA -0.177 4.142 4.320 -0.002 0.000 0.204 113 K C 1.566 178.105 176.600 -0.101 0.000 1.047 113 K CA 1.008 57.339 56.287 0.073 0.000 0.935 113 K CB 0.237 32.806 32.500 0.115 0.000 0.728 113 K HN 0.580 nan 8.250 nan 0.000 0.452 114 E N 0.609 120.668 120.200 -0.234 0.000 2.338 114 E HA -0.201 4.148 4.350 -0.002 0.000 0.197 114 E C 0.929 177.318 176.600 -0.352 0.000 1.007 114 E CA 1.239 57.459 56.400 -0.300 0.000 0.849 114 E CB -0.175 29.301 29.700 -0.372 0.000 0.774 114 E HN 0.475 nan 8.360 nan 0.000 0.506 115 H N 0.411 119.273 119.070 -0.346 0.000 2.539 115 H HA 0.223 4.778 4.556 -0.002 0.000 0.269 115 H C 0.457 175.302 175.328 -0.806 0.000 0.980 115 H CA -0.050 55.647 56.048 -0.586 0.000 1.152 115 H CB 0.313 29.615 29.762 -0.766 0.000 1.407 115 H HN -0.050 nan 8.280 nan 0.000 0.564 116 K N 2.080 122.229 120.400 -0.418 0.000 2.298 116 K HA -0.030 4.289 4.320 -0.002 0.000 0.280 116 K C 0.453 176.989 176.600 -0.107 0.000 1.032 116 K CA -0.066 56.095 56.287 -0.209 0.000 0.958 116 K CB 0.242 32.765 32.500 0.039 0.000 0.978 116 K HN 0.237 nan 8.250 nan 0.000 0.472 117 N N 2.687 121.354 118.700 -0.055 0.000 2.705 117 N HA -0.254 4.485 4.740 -0.002 0.000 0.255 117 N C -0.687 174.806 175.510 -0.029 0.000 1.008 117 N CA 0.287 53.324 53.050 -0.021 0.000 0.742 117 N CB -0.677 37.810 38.487 -0.001 0.000 0.906 117 N HN 0.445 nan 8.380 nan 0.000 0.541 118 L N 1.093 122.287 121.223 -0.047 0.000 2.436 118 L HA 0.253 4.592 4.340 -0.002 0.000 0.265 118 L C 0.753 177.648 176.870 0.041 0.000 1.168 118 L CA 0.028 54.872 54.840 0.006 0.000 0.815 118 L CB 0.619 42.669 42.059 -0.015 0.000 1.109 118 L HN 0.105 nan 8.230 nan 0.000 0.462 119 D N 1.587 122.052 120.400 0.108 0.000 2.498 119 D HA -0.002 4.637 4.640 -0.002 0.000 0.229 119 D C 1.346 177.621 176.300 -0.043 0.000 1.188 119 D CA 0.645 54.653 54.000 0.015 0.000 1.028 119 D CB 0.400 41.184 40.800 -0.026 0.000 1.087 119 D HN 0.772 nan 8.370 nan 0.000 0.510 120 T N 0.675 115.208 114.554 -0.035 0.000 2.699 120 T HA -0.292 4.056 4.350 -0.002 0.000 0.268 120 T C 1.788 176.428 174.700 -0.100 0.000 1.036 120 T CA 1.343 63.411 62.100 -0.054 0.000 1.147 120 T CB -0.205 68.624 68.868 -0.065 0.000 0.862 120 T HN 0.376 nan 8.240 nan 0.000 0.446 121 K N 1.094 121.424 120.400 -0.115 0.000 2.286 121 K HA -0.145 4.174 4.320 -0.002 0.000 0.203 121 K C 2.200 178.687 176.600 -0.188 0.000 1.045 121 K CA 1.289 57.500 56.287 -0.126 0.000 0.935 121 K CB -0.012 32.423 32.500 -0.107 0.000 0.737 121 K HN 0.460 nan 8.250 nan 0.000 0.460 122 K N -1.295 118.904 120.400 -0.334 0.000 2.306 122 K HA 0.022 4.340 4.320 -0.002 0.000 0.200 122 K C 0.950 177.253 176.600 -0.495 0.000 1.083 122 K CA 0.427 56.392 56.287 -0.537 0.000 0.959 122 K CB 0.325 32.239 32.500 -0.976 0.000 0.994 122 K HN 0.089 nan 8.250 nan 0.000 0.492 123 Y N -0.028 120.256 120.300 -0.026 0.000 2.485 123 Y HA 0.207 4.756 4.550 -0.002 0.000 0.260 123 Y C 0.714 176.594 175.900 -0.032 0.000 1.173 123 Y CA -0.933 57.151 58.100 -0.026 0.000 1.252 123 Y CB -0.166 38.278 38.460 -0.027 0.000 1.123 123 Y HN -0.035 nan 8.280 nan 0.000 0.524 124 c N 0.000 118.625 118.600 0.042 0.000 2.653 124 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 124 c CA 0.000 56.336 56.329 0.012 0.000 1.963 124 c CB 0.000 42.479 42.510 -0.051 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568