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 3hsw_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 0.000 177.631 177.584 0.079 0.000 1.274 1 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 2 L N 1.613 123.080 121.223 0.406 0.000 2.026 2 L HA -0.231 4.106 4.340 -0.004 0.000 0.231 2 L C 2.604 179.637 176.870 0.273 0.000 1.095 2 L CA 3.837 58.892 54.840 0.357 0.000 0.810 2 L CB -0.592 41.502 42.059 0.060 0.000 0.909 2 L HN 1.040 nan 8.230 nan 0.000 0.444 3 W N -0.625 120.753 121.300 0.130 0.000 2.374 3 W HA -0.212 4.446 4.660 -0.004 0.000 0.288 3 W C 1.898 178.490 176.519 0.123 0.000 1.218 3 W CA 1.124 58.531 57.345 0.103 0.000 1.245 3 W CB -1.369 28.132 29.460 0.068 0.000 1.126 3 W HN 0.394 nan 8.180 nan 0.000 0.545 4 Q N -0.209 119.133 119.800 -0.764 0.000 2.167 4 Q HA -0.160 4.178 4.340 -0.004 0.000 0.202 4 Q C 2.192 178.056 176.000 -0.226 0.000 0.970 4 Q CA 1.640 56.971 55.803 -0.786 0.000 0.855 4 Q CB -0.641 27.390 28.738 -1.178 0.000 0.911 4 Q HN 0.188 nan 8.270 nan 0.000 0.438 5 F N 1.734 121.586 119.950 -0.162 0.000 2.113 5 F HA -0.097 4.428 4.527 -0.003 0.000 0.297 5 F C 2.074 177.866 175.800 -0.013 0.000 1.103 5 F CA 1.328 59.300 58.000 -0.046 0.000 1.248 5 F CB -0.191 38.885 39.000 0.127 0.000 0.999 5 F HN -0.142 nan 8.300 nan 0.000 0.475 6 R N -0.000 120.515 120.500 0.026 0.000 2.096 6 R HA -0.189 4.148 4.340 -0.004 0.000 0.240 6 R C 2.466 178.782 176.300 0.026 0.000 1.139 6 R CA 2.118 58.207 56.100 -0.019 0.000 0.952 6 R CB -0.703 29.668 30.300 0.119 0.000 0.854 6 R HN 0.462 nan 8.270 nan 0.000 0.436 7 S N -0.301 115.461 115.700 0.104 0.000 2.496 7 S HA -0.025 4.442 4.470 -0.004 0.000 0.224 7 S C 1.953 176.630 174.600 0.129 0.000 0.996 7 S CA 0.401 58.694 58.200 0.155 0.000 0.927 7 S CB -0.015 63.351 63.200 0.278 0.000 0.774 7 S HN 0.187 nan 8.310 nan 0.000 0.524 8 M N 1.002 120.603 119.600 0.003 0.000 2.108 8 M HA -0.029 4.449 4.480 -0.004 0.000 0.261 8 M C 2.021 178.301 176.300 -0.032 0.000 1.066 8 M CA 1.654 56.941 55.300 -0.022 0.000 1.107 8 M CB -0.674 31.873 32.600 -0.088 0.000 1.356 8 M HN 0.364 nan 8.290 nan 0.000 0.406 9 I N 0.154 120.652 120.570 -0.121 0.000 2.179 9 I HA -0.323 3.845 4.170 -0.004 0.000 0.242 9 I C 2.285 178.412 176.117 0.018 0.000 1.088 9 I CA 1.426 62.655 61.300 -0.117 0.000 1.357 9 I CB -0.499 37.391 38.000 -0.183 0.000 1.051 9 I HN 0.246 nan 8.210 nan 0.000 0.409 10 K N 0.033 120.465 120.400 0.053 0.000 2.152 10 K HA -0.221 4.096 4.320 -0.004 0.000 0.206 10 K C 2.299 178.941 176.600 0.069 0.000 1.048 10 K CA 1.589 57.921 56.287 0.075 0.000 0.933 10 K CB -0.581 31.966 32.500 0.078 0.000 0.721 10 K HN 0.491 nan 8.250 nan 0.000 0.447 11 c N 0.902 119.549 118.600 0.078 0.000 2.453 11 c HA 0.015 4.582 4.570 -0.004 0.000 0.277 11 c C 2.865 176.987 174.090 0.053 0.000 1.262 11 c CA 1.217 57.596 56.329 0.082 0.000 1.718 11 c CB -0.722 41.868 42.510 0.133 0.000 2.031 11 c HN 0.512 nan 8.230 nan 0.000 0.480 12 A N 0.041 122.882 122.820 0.035 0.000 1.935 12 A HA 0.313 4.631 4.320 -0.004 0.000 0.214 12 A C 1.049 178.653 177.584 0.033 0.000 1.178 12 A CA 0.972 53.021 52.037 0.020 0.000 0.640 12 A CB -0.369 18.622 19.000 -0.015 0.000 0.825 12 A HN 0.655 nan 8.150 nan 0.000 0.447 13 I N -0.234 120.366 120.570 0.050 0.000 2.557 13 I HA 0.230 4.397 4.170 -0.004 0.000 0.277 13 I C -2.193 173.963 176.117 0.064 0.000 1.106 13 I CA -1.715 59.627 61.300 0.071 0.000 1.180 13 I CB 1.631 39.706 38.000 0.124 0.000 1.392 13 I HN -0.011 nan 8.210 nan 0.000 0.506 14 P HA -0.163 nan 4.420 nan 0.000 0.216 14 P C 1.442 178.760 177.300 0.030 0.000 1.153 14 P CA 1.045 64.168 63.100 0.038 0.000 0.858 14 P CB 0.202 31.919 31.700 0.028 0.000 0.789 15 G N -0.707 108.107 108.800 0.023 0.000 3.397 15 G HA2 0.213 4.170 3.960 -0.004 0.000 0.248 15 G HA3 0.213 4.170 3.960 -0.004 0.000 0.248 15 G C -0.052 174.849 174.900 0.003 0.000 1.284 15 G CA 0.127 45.232 45.100 0.008 0.000 1.570 15 G HN 0.385 nan 8.290 nan 0.000 0.587 16 S N -1.045 114.671 115.700 0.028 0.000 2.569 16 S HA 0.526 4.993 4.470 -0.004 0.000 0.280 16 S C -1.341 173.314 174.600 0.092 0.000 1.111 16 S CA -0.908 57.318 58.200 0.042 0.000 0.887 16 S CB 2.343 65.605 63.200 0.103 0.000 1.095 16 S HN 0.240 nan 8.310 nan 0.000 0.476 17 H N 2.891 121.925 119.070 -0.060 0.000 2.736 17 H HA 0.478 5.032 4.556 -0.004 0.000 0.271 17 H C -2.577 172.723 175.328 -0.047 0.000 1.184 17 H CA -2.103 53.920 56.048 -0.042 0.000 1.378 17 H CB 1.358 31.080 29.762 -0.066 0.000 1.428 17 H HN 0.376 nan 8.280 nan 0.000 0.500 18 P HA -0.199 nan 4.420 nan 0.000 0.213 18 P C 1.594 178.981 177.300 0.145 0.000 1.170 18 P CA 0.929 64.211 63.100 0.302 0.000 0.902 18 P CB 0.415 32.255 31.700 0.233 0.000 0.789 19 L N -1.347 119.960 121.223 0.141 0.000 2.034 19 L HA -0.203 4.135 4.340 -0.004 0.000 0.217 19 L C 2.601 179.384 176.870 -0.144 0.000 1.077 19 L CA 2.088 56.948 54.840 0.033 0.000 0.769 19 L CB -2.207 39.921 42.059 0.115 0.000 0.890 19 L HN 0.052 nan 8.230 nan 0.000 0.435 20 M N -1.201 118.100 119.600 -0.497 0.000 2.236 20 M HA -0.141 4.336 4.480 -0.004 0.000 0.266 20 M C 1.565 177.663 176.300 -0.336 0.000 1.070 20 M CA 1.565 56.566 55.300 -0.499 0.000 1.137 20 M CB -0.092 32.006 32.600 -0.837 0.000 1.378 20 M HN 0.253 nan 8.290 nan 0.000 0.426 21 D N -0.108 120.028 120.400 -0.439 0.000 2.144 21 D HA -0.025 4.613 4.640 -0.004 0.000 0.207 21 D C 1.135 177.042 176.300 -0.655 0.000 0.970 21 D CA 1.377 54.955 54.000 -0.705 0.000 0.853 21 D CB -0.064 39.966 40.800 -1.283 0.000 1.007 21 D HN 0.385 nan 8.370 nan 0.000 0.469 22 F N -0.098 119.822 119.950 -0.050 0.000 2.653 22 F HA 0.259 4.784 4.527 -0.004 0.000 0.304 22 F C 0.486 176.285 175.800 -0.002 0.000 1.092 22 F CA -0.722 57.214 58.000 -0.106 0.000 1.279 22 F CB -0.234 38.594 39.000 -0.286 0.000 1.044 22 F HN -0.286 nan 8.300 nan 0.000 0.564 23 N N 0.949 119.719 118.700 0.116 0.000 2.430 23 N HA 0.229 4.966 4.740 -0.004 0.000 0.292 23 N C -0.401 175.167 175.510 0.098 0.000 1.051 23 N CA -0.255 52.862 53.050 0.110 0.000 0.917 23 N CB 0.210 38.735 38.487 0.063 0.000 1.164 23 N HN 0.176 nan 8.380 nan 0.000 0.484 24 N N 1.509 120.270 118.700 0.101 0.000 2.667 24 N HA -0.306 4.431 4.740 -0.004 0.000 0.263 24 N C -1.648 173.926 175.510 0.106 0.000 1.038 24 N CA 0.392 53.486 53.050 0.075 0.000 0.749 24 N CB -0.997 37.509 38.487 0.032 0.000 0.892 24 N HN 0.469 nan 8.380 nan 0.000 0.546 25 Y N 0.730 121.040 120.300 0.016 0.000 2.341 25 Y HA 0.493 5.041 4.550 -0.004 0.000 0.338 25 Y C 1.034 176.935 175.900 0.001 0.000 0.965 25 Y CA 0.828 58.925 58.100 -0.006 0.000 1.108 25 Y CB 1.101 39.553 38.460 -0.013 0.000 1.180 25 Y HN 0.400 nan 8.280 nan 0.000 0.458 26 G N 2.985 111.568 108.800 -0.360 0.000 2.581 26 G HA2 -0.341 3.616 3.960 -0.004 0.000 0.291 26 G HA3 -0.341 3.616 3.960 -0.004 0.000 0.291 26 G C 0.736 175.603 174.900 -0.056 0.000 1.277 26 G CA 0.139 45.107 45.100 -0.220 0.000 0.959 26 G HN 0.883 nan 8.290 nan 0.000 0.554 27 c N -1.667 116.932 118.600 -0.001 0.000 2.590 27 c HA 0.418 4.985 4.570 -0.004 0.000 0.272 27 c C 1.685 175.569 174.090 -0.343 0.000 1.338 27 c CA 1.254 57.518 56.329 -0.109 0.000 1.746 27 c CB -0.938 41.551 42.510 -0.034 0.000 2.020 27 c HN 0.485 nan 8.230 nan 0.000 0.531 28 Y N -1.785 118.560 120.300 0.074 0.000 2.610 28 Y HA 0.268 4.815 4.550 -0.005 0.000 0.254 28 Y C 0.915 176.904 175.900 0.148 0.000 1.110 28 Y CA -0.395 57.767 58.100 0.103 0.000 1.238 28 Y CB 0.050 38.573 38.460 0.106 0.000 1.322 28 Y HN 0.098 nan 8.280 nan 0.000 0.547 29 c N 2.290 121.047 118.600 0.263 0.000 2.116 29 c HA 0.782 5.349 4.570 -0.004 0.000 0.367 29 c C 0.992 175.201 174.090 0.199 0.000 1.039 29 c CA -0.022 56.462 56.329 0.258 0.000 1.465 29 c CB -1.369 41.301 42.510 0.266 0.000 1.783 29 c HN 0.739 nan 8.230 nan 0.000 0.470 30 G N 2.017 110.932 108.800 0.192 0.000 2.369 30 G HA2 0.287 4.244 3.960 -0.004 0.000 0.307 30 G HA3 0.287 4.244 3.960 -0.004 0.000 0.307 30 G C -1.286 173.680 174.900 0.109 0.000 1.327 30 G CA -1.026 44.152 45.100 0.130 0.000 0.963 30 G HN 0.480 nan 8.290 nan 0.000 0.590 31 L N 1.698 122.965 121.223 0.073 0.000 2.540 31 L HA 0.483 4.820 4.340 -0.004 0.000 0.276 31 L C 1.594 178.489 176.870 0.042 0.000 1.212 31 L CA 2.743 57.623 54.840 0.066 0.000 0.893 31 L CB 0.061 42.146 42.059 0.044 0.000 1.138 31 L HN 2.757 nan 8.230 nan 0.000 0.491 32 G N 3.243 112.079 108.800 0.061 0.000 2.582 32 G HA2 0.206 4.164 3.960 -0.004 0.000 0.288 32 G HA3 0.206 4.164 3.960 -0.004 0.000 0.288 32 G C 0.195 175.084 174.900 -0.019 0.000 1.247 32 G CA -0.081 45.041 45.100 0.036 0.000 0.972 32 G HN 2.083 nan 8.290 nan 0.000 0.557 33 G N -2.304 106.403 108.800 -0.155 0.000 2.361 33 G HA2 0.738 4.696 3.960 -0.004 0.000 0.299 33 G HA3 0.738 4.696 3.960 -0.004 0.000 0.299 33 G C -0.624 173.965 174.900 -0.519 0.000 1.544 33 G CA 0.927 45.666 45.100 -0.601 0.000 0.860 33 G HN 2.600 nan 8.290 nan 0.000 0.610 34 S N -0.605 114.680 115.700 -0.692 0.000 2.607 34 S HA 0.998 5.465 4.470 -0.004 0.000 0.273 34 S C 0.666 175.234 174.600 -0.054 0.000 1.148 34 S CA 0.509 58.577 58.200 -0.219 0.000 0.833 34 S CB 1.515 64.643 63.200 -0.120 0.000 1.130 34 S HN 2.950 nan 8.310 nan 0.000 0.470 35 G N 1.033 109.903 108.800 0.117 0.000 2.601 35 G HA2 -0.081 3.877 3.960 -0.004 0.000 0.252 35 G HA3 -0.081 3.877 3.960 -0.004 0.000 0.252 35 G C -0.259 174.800 174.900 0.265 0.000 1.294 35 G CA -0.135 45.055 45.100 0.149 0.000 0.912 35 G HN 1.481 nan 8.290 nan 0.000 0.574 36 T N 4.290 118.953 114.554 0.182 0.000 2.837 36 T HA 0.618 4.965 4.350 -0.004 0.000 0.285 36 T C -1.840 172.968 174.700 0.181 0.000 0.984 36 T CA -0.264 61.923 62.100 0.145 0.000 1.049 36 T CB 1.800 70.709 68.868 0.069 0.000 0.947 36 T HN 0.659 nan 8.240 nan 0.000 0.472 37 P HA 0.039 nan 4.420 nan 0.000 0.267 37 P C 1.081 178.399 177.300 0.030 0.000 1.200 37 P CA -0.222 62.960 63.100 0.137 0.000 0.772 37 P CB 0.617 32.330 31.700 0.021 0.000 0.855 38 V N -2.156 117.730 119.914 -0.046 0.000 3.461 38 V HA 0.189 4.307 4.120 -0.004 0.000 0.267 38 V C 0.566 176.543 176.094 -0.195 0.000 1.186 38 V CA 0.945 63.122 62.300 -0.204 0.000 1.154 38 V CB -0.621 30.877 31.823 -0.542 0.000 0.802 38 V HN 0.466 nan 8.190 nan 0.000 0.474 39 D N -1.202 119.157 120.400 -0.068 0.000 2.622 39 D HA 0.220 4.858 4.640 -0.004 0.000 0.255 39 D C 0.119 176.443 176.300 0.041 0.000 1.246 39 D CA -0.371 53.632 54.000 0.004 0.000 0.795 39 D CB 2.458 43.300 40.800 0.070 0.000 1.369 39 D HN -0.047 nan 8.370 nan 0.000 0.425 40 E N 0.371 120.604 120.200 0.056 0.000 2.051 40 E HA -0.076 4.271 4.350 -0.004 0.000 0.192 40 E C 1.904 178.548 176.600 0.075 0.000 0.991 40 E CA 0.788 57.223 56.400 0.058 0.000 0.799 40 E CB 0.125 29.862 29.700 0.061 0.000 0.748 40 E HN 0.316 nan 8.360 nan 0.000 0.449 41 L N 0.917 122.184 121.223 0.074 0.000 1.956 41 L HA -0.279 4.058 4.340 -0.004 0.000 0.216 41 L C 2.156 179.064 176.870 0.063 0.000 1.073 41 L CA 2.064 56.912 54.840 0.013 0.000 0.762 41 L CB -0.406 41.559 42.059 -0.155 0.000 0.889 41 L HN 0.241 nan 8.230 nan 0.000 0.433 42 D N -0.555 119.945 120.400 0.166 0.000 2.190 42 D HA -0.236 4.402 4.640 -0.004 0.000 0.200 42 D C 2.279 178.667 176.300 0.147 0.000 0.992 42 D CA 0.952 55.079 54.000 0.212 0.000 0.854 42 D CB -0.018 40.897 40.800 0.190 0.000 0.936 42 D HN 0.064 nan 8.370 nan 0.000 0.462 43 R N -0.039 120.509 120.500 0.080 0.000 2.081 43 R HA -0.075 4.263 4.340 -0.004 0.000 0.235 43 R C 2.410 178.749 176.300 0.064 0.000 1.131 43 R CA 0.982 57.094 56.100 0.021 0.000 0.960 43 R CB -1.095 29.213 30.300 0.014 0.000 0.856 43 R HN 0.324 nan 8.270 nan 0.000 0.436 44 c N -0.446 118.238 118.600 0.140 0.000 2.413 44 c HA -0.156 4.412 4.570 -0.004 0.000 0.277 44 c C 2.984 177.252 174.090 0.296 0.000 1.265 44 c CA 0.486 56.948 56.329 0.222 0.000 1.752 44 c CB -1.204 41.543 42.510 0.396 0.000 1.998 44 c HN 0.559 nan 8.230 nan 0.000 0.489 45 c N -0.045 118.754 118.600 0.332 0.000 2.457 45 c HA -0.081 4.487 4.570 -0.004 0.000 0.278 45 c C 2.713 176.971 174.090 0.279 0.000 1.309 45 c CA 0.971 57.526 56.329 0.377 0.000 1.735 45 c CB -1.284 41.444 42.510 0.362 0.000 1.992 45 c HN 0.670 nan 8.230 nan 0.000 0.493 46 E N 0.780 121.037 120.200 0.096 0.000 2.051 46 E HA -0.201 4.147 4.350 -0.004 0.000 0.192 46 E C 1.915 178.474 176.600 -0.068 0.000 0.991 46 E CA 1.730 58.003 56.400 -0.211 0.000 0.799 46 E CB -0.126 29.109 29.700 -0.776 0.000 0.748 46 E HN 0.555 nan 8.360 nan 0.000 0.449 47 T N 0.338 114.882 114.554 -0.016 0.000 2.759 47 T HA -0.209 4.138 4.350 -0.004 0.000 0.269 47 T C 1.649 176.387 174.700 0.064 0.000 1.042 47 T CA 1.462 63.570 62.100 0.013 0.000 1.140 47 T CB -0.475 68.401 68.868 0.014 0.000 0.864 47 T HN 0.371 nan 8.240 nan 0.000 0.455 48 H N 0.970 120.038 119.070 -0.003 0.000 2.326 48 H HA -0.103 4.451 4.556 -0.003 0.000 0.301 48 H C 1.849 177.153 175.328 -0.041 0.000 1.081 48 H CA 1.589 57.605 56.048 -0.053 0.000 1.334 48 H CB -0.047 29.668 29.762 -0.078 0.000 1.385 48 H HN 0.216 nan 8.280 nan 0.000 0.504 49 D N 0.327 120.747 120.400 0.033 0.000 2.133 49 D HA -0.156 4.481 4.640 -0.004 0.000 0.195 49 D C 1.938 178.253 176.300 0.026 0.000 0.997 49 D CA 0.946 54.956 54.000 0.017 0.000 0.840 49 D CB -0.329 40.579 40.800 0.180 0.000 0.947 49 D HN 0.408 nan 8.370 nan 0.000 0.452 50 N N -0.345 118.376 118.700 0.035 0.000 2.300 50 N HA -0.093 4.644 4.740 -0.004 0.000 0.179 50 N C 1.860 177.410 175.510 0.067 0.000 1.016 50 N CA 0.274 53.349 53.050 0.042 0.000 0.876 50 N CB -0.433 38.065 38.487 0.017 0.000 0.979 50 N HN 0.224 nan 8.380 nan 0.000 0.432 51 c N 0.502 119.143 118.600 0.068 0.000 2.425 51 c HA -0.103 4.465 4.570 -0.004 0.000 0.277 51 c C 2.337 176.547 174.090 0.200 0.000 1.280 51 c CA 0.447 56.858 56.329 0.137 0.000 1.744 51 c CB -1.326 41.216 42.510 0.054 0.000 1.989 51 c HN 0.363 nan 8.230 nan 0.000 0.491 52 Y N 0.631 120.818 120.300 -0.188 0.000 2.457 52 Y HA 0.056 4.603 4.550 -0.004 0.000 0.292 52 Y C 2.590 178.395 175.900 -0.158 0.000 1.125 52 Y CA 1.330 59.274 58.100 -0.260 0.000 1.254 52 Y CB -0.645 37.559 38.460 -0.426 0.000 1.012 52 Y HN 0.360 nan 8.280 nan 0.000 0.555 53 R N 0.419 120.953 120.500 0.057 0.000 2.075 53 R HA -0.134 4.204 4.340 -0.004 0.000 0.232 53 R C 1.384 177.675 176.300 -0.015 0.000 1.126 53 R CA 1.904 58.020 56.100 0.025 0.000 0.963 53 R CB -0.131 30.196 30.300 0.044 0.000 0.858 53 R HN 0.176 nan 8.270 nan 0.000 0.435 54 D N 0.841 121.241 120.400 0.000 0.000 2.084 54 D HA -0.143 4.495 4.640 -0.004 0.000 0.194 54 D C 1.858 177.977 176.300 -0.302 0.000 0.990 54 D CA 1.638 55.604 54.000 -0.057 0.000 0.826 54 D CB -0.553 40.321 40.800 0.122 0.000 0.971 54 D HN 0.380 nan 8.370 nan 0.000 0.453 55 A N 1.517 123.997 122.820 -0.565 0.000 1.873 55 A HA -0.281 4.036 4.320 -0.004 0.000 0.218 55 A C 2.052 179.549 177.584 -0.144 0.000 1.193 55 A CA 1.956 53.585 52.037 -0.680 0.000 0.629 55 A CB -0.604 18.023 19.000 -0.621 0.000 0.826 55 A HN 0.124 nan 8.150 nan 0.000 0.447 56 K N -0.558 119.804 120.400 -0.063 0.000 2.089 56 K HA -0.194 4.124 4.320 -0.004 0.000 0.210 56 K C 0.815 177.412 176.600 -0.005 0.000 1.048 56 K CA 1.861 58.185 56.287 0.061 0.000 0.926 56 K CB -0.369 32.145 32.500 0.023 0.000 0.714 56 K HN 0.584 nan 8.250 nan 0.000 0.448 57 N N 0.421 119.080 118.700 -0.068 0.000 2.375 57 N HA 0.094 4.832 4.740 -0.004 0.000 0.220 57 N C -0.883 174.564 175.510 -0.105 0.000 1.170 57 N CA -0.114 52.895 53.050 -0.069 0.000 0.833 57 N CB 0.202 38.662 38.487 -0.045 0.000 1.069 57 N HN -0.004 nan 8.380 nan 0.000 0.479 58 L N 0.626 121.759 121.223 -0.149 0.000 2.287 58 L HA 0.223 4.560 4.340 -0.004 0.000 0.287 58 L C 0.796 177.581 176.870 -0.143 0.000 1.022 58 L CA -0.569 54.171 54.840 -0.167 0.000 0.814 58 L CB 1.430 43.335 42.059 -0.256 0.000 1.217 58 L HN 0.227 nan 8.230 nan 0.000 0.420 59 D N 0.520 120.855 120.400 -0.108 0.000 2.218 59 D HA -0.151 4.486 4.640 -0.004 0.000 0.204 59 D C 1.538 177.764 176.300 -0.123 0.000 0.976 59 D CA 1.310 55.251 54.000 -0.098 0.000 0.853 59 D CB 0.095 40.853 40.800 -0.070 0.000 0.939 59 D HN 0.598 nan 8.370 nan 0.000 0.481 60 S N 0.104 115.723 115.700 -0.135 0.000 2.453 60 S HA -0.037 4.431 4.470 -0.004 0.000 0.231 60 S C 1.213 175.688 174.600 -0.209 0.000 1.005 60 S CA 0.075 58.191 58.200 -0.140 0.000 0.949 60 S CB -0.232 62.900 63.200 -0.114 0.000 0.774 60 S HN 0.242 nan 8.310 nan 0.000 0.510 61 c N 3.199 121.621 118.600 -0.298 0.000 2.273 61 c HA 0.627 5.195 4.570 -0.004 0.000 0.328 61 c C 0.363 174.104 174.090 -0.581 0.000 1.275 61 c CA -1.076 54.925 56.329 -0.547 0.000 1.704 61 c CB 0.248 42.338 42.510 -0.700 0.000 2.326 61 c HN 0.244 nan 8.230 nan 0.000 0.517 62 K N 4.132 124.195 120.400 -0.563 0.000 2.592 62 K HA 0.359 4.677 4.320 -0.004 0.000 0.212 62 K C -0.882 175.508 176.600 -0.350 0.000 1.013 62 K CA -0.290 55.780 56.287 -0.361 0.000 1.034 62 K CB 0.163 32.554 32.500 -0.183 0.000 1.292 62 K HN 0.577 nan 8.250 nan 0.000 0.521 63 F N 1.910 121.835 119.950 -0.042 0.000 2.496 63 F HA 0.116 4.641 4.527 -0.004 0.000 0.344 63 F C 1.182 176.984 175.800 0.003 0.000 1.155 63 F CA -0.609 57.377 58.000 -0.023 0.000 1.302 63 F CB 0.245 39.224 39.000 -0.036 0.000 1.159 63 F HN 0.282 nan 8.300 nan 0.000 0.595 64 L N 2.656 124.023 121.223 0.240 0.000 2.513 64 L HA 0.121 4.458 4.340 -0.004 0.000 0.272 64 L C 0.839 177.796 176.870 0.145 0.000 1.187 64 L CA 0.445 55.373 54.840 0.148 0.000 0.895 64 L CB 0.226 42.362 42.059 0.128 0.000 1.147 64 L HN 0.575 nan 8.230 nan 0.000 0.483 65 V N 3.544 123.522 119.914 0.106 0.000 2.070 65 V HA -0.371 3.746 4.120 -0.004 0.000 0.100 65 V C 1.035 177.193 176.094 0.108 0.000 0.533 65 V CA 1.451 63.807 62.300 0.094 0.000 1.406 65 V CB -1.449 30.428 31.823 0.090 0.000 1.610 65 V HN 1.189 nan 8.190 nan 0.000 0.921 66 D N 0.091 120.576 120.400 0.142 0.000 3.082 66 D HA -0.173 4.464 4.640 -0.004 0.000 0.216 66 D C -0.007 176.382 176.300 0.149 0.000 1.114 66 D CA 1.158 55.253 54.000 0.160 0.000 0.886 66 D CB -1.132 39.733 40.800 0.107 0.000 1.096 66 D HN 0.942 nan 8.370 nan 0.000 0.431 67 N N 0.196 118.977 118.700 0.134 0.000 2.491 67 N HA 0.309 5.047 4.740 -0.004 0.000 0.274 67 N C -2.233 173.208 175.510 -0.115 0.000 1.023 67 N CA -1.787 51.305 53.050 0.070 0.000 0.902 67 N CB 1.776 40.356 38.487 0.155 0.000 1.267 67 N HN -0.276 nan 8.380 nan 0.000 0.503 68 P HA -0.149 nan 4.420 nan 0.000 0.220 68 P C 0.391 177.406 177.300 -0.476 0.000 1.144 68 P CA 1.111 63.505 63.100 -1.176 0.000 0.800 68 P CB -0.007 30.789 31.700 -1.506 0.000 0.772 69 Y N -1.327 118.968 120.300 -0.009 0.000 2.483 69 Y HA -0.132 4.416 4.550 -0.004 0.000 0.291 69 Y C 2.146 178.088 175.900 0.070 0.000 1.143 69 Y CA 0.962 59.144 58.100 0.136 0.000 1.289 69 Y CB -0.575 37.987 38.460 0.170 0.000 0.983 69 Y HN -0.058 nan 8.280 nan 0.000 0.556 70 T N -0.561 114.110 114.554 0.195 0.000 3.113 70 T HA -0.082 4.265 4.350 -0.004 0.000 0.256 70 T C 0.138 174.924 174.700 0.144 0.000 1.131 70 T CA 0.360 62.564 62.100 0.173 0.000 1.074 70 T CB -0.208 68.757 68.868 0.162 0.000 0.944 70 T HN 0.113 nan 8.240 nan 0.000 0.516 71 E N 1.615 121.868 120.200 0.089 0.000 2.092 71 E HA 0.346 4.693 4.350 -0.004 0.000 0.271 71 E C -0.829 175.783 176.600 0.020 0.000 0.919 71 E CA -0.348 56.121 56.400 0.114 0.000 0.760 71 E CB 0.638 30.436 29.700 0.165 0.000 1.106 71 E HN -0.035 nan 8.360 nan 0.000 0.408 72 S N 4.120 119.827 115.700 0.010 0.000 2.565 72 S HA 0.216 4.683 4.470 -0.004 0.000 0.274 72 S C -0.239 174.323 174.600 -0.063 0.000 1.309 72 S CA -0.410 57.705 58.200 -0.143 0.000 1.043 72 S CB 0.256 63.484 63.200 0.047 0.000 0.939 72 S HN 0.669 nan 8.310 nan 0.000 0.504 73 Y N -0.654 119.664 120.300 0.030 0.000 2.435 73 Y HA 0.547 5.095 4.550 -0.005 0.000 0.270 73 Y C 0.380 176.326 175.900 0.077 0.000 1.093 73 Y CA -0.333 57.793 58.100 0.043 0.000 1.226 73 Y CB -0.418 38.047 38.460 0.008 0.000 1.289 73 Y HN 0.634 nan 8.280 nan 0.000 0.529 74 S N 0.815 116.696 115.700 0.302 0.000 3.715 74 S HA -0.115 4.352 4.470 -0.004 0.000 0.677 74 S C -0.873 173.986 174.600 0.432 0.000 0.537 74 S CA 0.211 58.604 58.200 0.323 0.000 1.443 74 S CB -1.814 61.507 63.200 0.201 0.000 0.888 74 S HN 0.943 nan 8.310 nan 0.000 1.014 75 Y N 1.965 122.377 120.300 0.187 0.000 2.665 75 Y HA 0.902 5.449 4.550 -0.004 0.000 0.336 75 Y C -0.265 175.677 175.900 0.070 0.000 1.085 75 Y CA -0.735 57.430 58.100 0.108 0.000 1.096 75 Y CB 0.992 39.526 38.460 0.123 0.000 1.301 75 Y HN 0.795 nan 8.280 nan 0.000 0.493 76 S N 0.134 115.753 115.700 -0.134 0.000 2.568 76 S HA 0.649 5.117 4.470 -0.004 0.000 0.293 76 S C -1.562 172.997 174.600 -0.069 0.000 1.089 76 S CA -0.732 57.332 58.200 -0.228 0.000 0.945 76 S CB 1.372 64.515 63.200 -0.096 0.000 1.077 76 S HN 1.166 nan 8.310 nan 0.000 0.485 77 c N 2.604 121.155 118.600 -0.082 0.000 2.455 77 c HA 0.750 5.318 4.570 -0.004 0.000 0.321 77 c C 0.015 174.112 174.090 0.011 0.000 1.102 77 c CA -0.278 56.067 56.329 0.027 0.000 1.413 77 c CB -0.184 42.382 42.510 0.094 0.000 1.952 77 c HN 0.941 nan 8.230 nan 0.000 0.428 78 S N 6.332 122.041 115.700 0.015 0.000 2.488 78 S HA 0.356 4.823 4.470 -0.004 0.000 0.310 78 S C 0.405 175.014 174.600 0.016 0.000 1.093 78 S CA -0.147 58.059 58.200 0.010 0.000 1.129 78 S CB -0.303 62.900 63.200 0.004 0.000 0.989 78 S HN 1.117 nan 8.310 nan 0.000 0.479 79 N N 3.026 121.737 118.700 0.018 0.000 2.641 79 N HA -0.193 4.544 4.740 -0.004 0.000 0.267 79 N C -0.195 175.327 175.510 0.021 0.000 1.087 79 N CA 0.662 53.723 53.050 0.018 0.000 0.731 79 N CB -2.347 36.148 38.487 0.013 0.000 0.886 79 N HN 0.669 nan 8.380 nan 0.000 0.547 80 T N -1.816 112.754 114.554 0.028 0.000 4.595 80 T HA -0.177 4.170 4.350 -0.004 0.000 0.311 80 T C -0.718 173.995 174.700 0.022 0.000 1.052 80 T CA 1.431 63.547 62.100 0.026 0.000 2.205 80 T CB -0.643 68.238 68.868 0.021 0.000 1.872 80 T HN 0.711 nan 8.240 nan 0.000 0.961 81 E N 0.592 120.809 120.200 0.027 0.000 2.279 81 E HA 0.466 4.814 4.350 -0.004 0.000 0.252 81 E C 0.103 176.727 176.600 0.040 0.000 0.894 81 E CA -0.499 55.914 56.400 0.022 0.000 0.785 81 E CB 1.057 30.765 29.700 0.014 0.000 1.237 81 E HN 0.521 nan 8.360 nan 0.000 0.418 82 I N 1.727 122.322 120.570 0.042 0.000 2.474 82 I HA 0.206 4.373 4.170 -0.004 0.000 0.287 82 I C 0.313 176.463 176.117 0.055 0.000 1.048 82 I CA 0.168 61.517 61.300 0.082 0.000 1.383 82 I CB 0.879 38.915 38.000 0.060 0.000 1.412 82 I HN 0.142 nan 8.210 nan 0.000 0.531 83 T N 4.775 119.381 114.554 0.087 0.000 2.840 83 T HA 0.257 4.604 4.350 -0.004 0.000 0.287 83 T C -0.609 174.132 174.700 0.068 0.000 0.991 83 T CA -0.377 61.751 62.100 0.046 0.000 0.964 83 T CB 0.846 69.731 68.868 0.029 0.000 0.954 83 T HN 0.509 nan 8.240 nan 0.000 0.438 84 c N 4.424 123.028 118.600 0.006 0.000 2.464 84 c HA 0.279 4.847 4.570 -0.004 0.000 0.370 84 c C 1.288 175.381 174.090 0.006 0.000 1.267 84 c CA -1.006 55.313 56.329 -0.016 0.000 1.781 84 c CB -1.164 41.274 42.510 -0.121 0.000 2.431 84 c HN 0.784 nan 8.230 nan 0.000 0.556 85 N N 1.870 120.597 118.700 0.046 0.000 2.219 85 N HA -0.090 4.648 4.740 -0.004 0.000 0.263 85 N C 1.335 176.857 175.510 0.021 0.000 1.269 85 N CA 0.525 53.599 53.050 0.040 0.000 0.831 85 N CB 0.871 39.400 38.487 0.070 0.000 1.059 85 N HN 0.858 nan 8.380 nan 0.000 0.475 86 S N 2.984 118.692 115.700 0.014 0.000 2.489 86 S HA -0.006 4.462 4.470 -0.004 0.000 0.228 86 S C 1.178 175.787 174.600 0.014 0.000 0.995 86 S CA 0.676 58.879 58.200 0.006 0.000 0.934 86 S CB 0.129 63.331 63.200 0.002 0.000 0.771 86 S HN 0.563 nan 8.310 nan 0.000 0.522 87 K N 1.389 121.803 120.400 0.025 0.000 2.487 87 K HA 0.188 4.506 4.320 -0.004 0.000 0.192 87 K C -0.200 176.426 176.600 0.043 0.000 1.027 87 K CA -0.221 56.084 56.287 0.030 0.000 1.054 87 K CB -0.190 32.328 32.500 0.032 0.000 0.824 87 K HN 0.491 nan 8.250 nan 0.000 0.510 88 N N 2.751 121.480 118.700 0.049 0.000 2.412 88 N HA -0.084 4.654 4.740 -0.004 0.000 0.254 88 N C -0.144 175.396 175.510 0.049 0.000 1.232 88 N CA -0.341 52.748 53.050 0.064 0.000 0.880 88 N CB 0.319 38.841 38.487 0.058 0.000 1.076 88 N HN 0.235 nan 8.380 nan 0.000 0.458 89 N N 1.309 120.041 118.700 0.055 0.000 2.326 89 N HA 0.061 4.799 4.740 -0.004 0.000 0.239 89 N C 0.793 176.328 175.510 0.041 0.000 1.301 89 N CA -0.071 53.001 53.050 0.037 0.000 0.909 89 N CB 0.372 38.874 38.487 0.025 0.000 1.156 89 N HN 0.506 nan 8.380 nan 0.000 0.462 90 A N 0.138 122.974 122.820 0.027 0.000 1.917 90 A HA -0.201 4.117 4.320 -0.004 0.000 0.219 90 A C 2.206 179.835 177.584 0.075 0.000 1.182 90 A CA 1.730 53.791 52.037 0.041 0.000 0.633 90 A CB -1.343 17.668 19.000 0.019 0.000 0.819 90 A HN 0.828 nan 8.150 nan 0.000 0.448 91 c N -0.868 117.760 118.600 0.046 0.000 2.466 91 c HA -0.034 4.534 4.570 -0.004 0.000 0.278 91 c C 2.589 176.799 174.090 0.200 0.000 1.288 91 c CA 0.858 57.242 56.329 0.091 0.000 1.722 91 c CB -1.362 41.127 42.510 -0.036 0.000 2.017 91 c HN 0.691 nan 8.230 nan 0.000 0.488 92 E N 1.594 121.895 120.200 0.167 0.000 2.058 92 E HA -0.203 4.144 4.350 -0.004 0.000 0.194 92 E C 2.387 179.034 176.600 0.080 0.000 0.997 92 E CA 1.495 58.004 56.400 0.181 0.000 0.801 92 E CB -0.331 29.476 29.700 0.180 0.000 0.746 92 E HN 0.669 nan 8.360 nan 0.000 0.450 93 A N 0.975 123.826 122.820 0.051 0.000 1.908 93 A HA -0.205 4.112 4.320 -0.004 0.000 0.218 93 A C 1.984 179.542 177.584 -0.043 0.000 1.181 93 A CA 1.227 53.249 52.037 -0.026 0.000 0.627 93 A CB -0.679 18.319 19.000 -0.003 0.000 0.818 93 A HN 0.299 nan 8.150 nan 0.000 0.445 94 F N 0.691 120.578 119.950 -0.105 0.000 2.084 94 F HA -0.130 4.396 4.527 -0.002 0.000 0.296 94 F C 2.019 177.691 175.800 -0.214 0.000 1.111 94 F CA 1.322 59.244 58.000 -0.130 0.000 1.224 94 F CB -0.179 38.770 39.000 -0.083 0.000 0.991 94 F HN 0.125 nan 8.300 nan 0.000 0.471 95 I N 0.136 120.786 120.570 0.134 0.000 2.118 95 I HA -0.373 3.794 4.170 -0.004 0.000 0.241 95 I C 2.990 178.934 176.117 -0.288 0.000 1.070 95 I CA 1.420 62.622 61.300 -0.163 0.000 1.327 95 I CB -2.050 35.837 38.000 -0.188 0.000 1.034 95 I HN 0.399 nan 8.210 nan 0.000 0.405 96 c N 1.505 119.808 118.600 -0.496 0.000 2.363 96 c HA -0.286 4.282 4.570 -0.004 0.000 0.274 96 c C 2.725 176.496 174.090 -0.531 0.000 1.183 96 c CA 2.082 57.817 56.329 -0.989 0.000 1.771 96 c CB -1.643 40.303 42.510 -0.941 0.000 2.059 96 c HN 0.578 nan 8.230 nan 0.000 0.455 97 N N -0.833 117.638 118.700 -0.381 0.000 2.223 97 N HA -0.123 4.614 4.740 -0.004 0.000 0.185 97 N C 1.670 177.004 175.510 -0.294 0.000 1.016 97 N CA 1.745 54.601 53.050 -0.323 0.000 0.863 97 N CB -0.232 38.045 38.487 -0.349 0.000 0.983 97 N HN 0.606 nan 8.380 nan 0.000 0.429 98 c N 0.728 119.158 118.600 -0.283 0.000 2.432 98 c HA -0.083 4.485 4.570 -0.004 0.000 0.277 98 c C 2.168 176.214 174.090 -0.073 0.000 1.249 98 c CA 0.554 56.801 56.329 -0.135 0.000 1.725 98 c CB -0.808 41.682 42.510 -0.033 0.000 2.028 98 c HN 0.485 nan 8.230 nan 0.000 0.477 99 D N 0.157 120.453 120.400 -0.173 0.000 2.097 99 D HA -0.115 4.523 4.640 -0.004 0.000 0.197 99 D C 2.382 178.580 176.300 -0.169 0.000 0.984 99 D CA 0.922 54.718 54.000 -0.340 0.000 0.826 99 D CB -0.556 40.130 40.800 -0.190 0.000 0.973 99 D HN 0.480 nan 8.370 nan 0.000 0.460 100 R N 0.934 121.320 120.500 -0.190 0.000 2.073 100 R HA -0.120 4.217 4.340 -0.004 0.000 0.234 100 R C 1.577 177.781 176.300 -0.159 0.000 1.134 100 R CA 1.210 57.215 56.100 -0.158 0.000 0.952 100 R CB -0.274 29.924 30.300 -0.169 0.000 0.850 100 R HN 0.063 nan 8.270 nan 0.000 0.433 101 N N 0.970 119.570 118.700 -0.167 0.000 2.149 101 N HA -0.162 4.576 4.740 -0.004 0.000 0.188 101 N C 1.660 177.053 175.510 -0.195 0.000 1.019 101 N CA 1.744 54.702 53.050 -0.154 0.000 0.857 101 N CB -0.404 37.999 38.487 -0.141 0.000 0.997 101 N HN 0.400 nan 8.380 nan 0.000 0.426 102 A N 0.681 123.346 122.820 -0.259 0.000 1.897 102 A HA 0.131 4.449 4.320 -0.004 0.000 0.215 102 A C 2.352 179.436 177.584 -0.833 0.000 1.181 102 A CA 1.694 53.428 52.037 -0.504 0.000 0.620 102 A CB -0.743 17.886 19.000 -0.618 0.000 0.821 102 A HN 0.304 nan 8.150 nan 0.000 0.443 103 A N 0.005 122.518 122.820 -0.511 0.000 1.902 103 A HA -0.068 4.250 4.320 -0.004 0.000 0.217 103 A C 2.109 179.527 177.584 -0.277 0.000 1.181 103 A CA 1.472 53.224 52.037 -0.475 0.000 0.623 103 A CB -0.612 18.245 19.000 -0.238 0.000 0.818 103 A HN 0.474 nan 8.150 nan 0.000 0.443 104 I N -0.969 119.490 120.570 -0.185 0.000 2.163 104 I HA -0.341 3.827 4.170 -0.004 0.000 0.243 104 I C 2.703 178.774 176.117 -0.076 0.000 1.085 104 I CA 1.364 62.604 61.300 -0.100 0.000 1.347 104 I CB -0.420 37.532 38.000 -0.081 0.000 1.044 104 I HN 0.535 nan 8.210 nan 0.000 0.408 105 c N 0.800 119.335 118.600 -0.108 0.000 2.413 105 c HA -0.237 4.330 4.570 -0.004 0.000 0.277 105 c C 2.835 176.996 174.090 0.118 0.000 1.228 105 c CA 0.845 57.167 56.329 -0.013 0.000 1.731 105 c CB -1.078 41.421 42.510 -0.018 0.000 2.042 105 c HN 0.451 nan 8.230 nan 0.000 0.468 106 F N 2.226 122.080 119.950 -0.159 0.000 2.126 106 F HA -0.116 4.408 4.527 -0.004 0.000 0.299 106 F C 2.877 178.615 175.800 -0.103 0.000 1.096 106 F CA 1.700 59.562 58.000 -0.230 0.000 1.255 106 F CB -1.789 36.842 39.000 -0.615 0.000 0.997 106 F HN 0.412 nan 8.300 nan 0.000 0.479 107 S N -0.349 115.411 115.700 0.100 0.000 2.440 107 S HA -0.203 4.264 4.470 -0.004 0.000 0.238 107 S C 1.662 176.309 174.600 0.079 0.000 1.010 107 S CA 1.348 59.594 58.200 0.078 0.000 0.972 107 S CB -0.459 62.760 63.200 0.033 0.000 0.774 107 S HN 0.459 nan 8.310 nan 0.000 0.501 108 K N 0.545 120.991 120.400 0.076 0.000 2.380 108 K HA 0.472 4.790 4.320 -0.004 0.000 0.198 108 K C 0.527 177.173 176.600 0.077 0.000 1.070 108 K CA 0.308 56.633 56.287 0.064 0.000 1.040 108 K CB 0.689 33.214 32.500 0.041 0.000 0.903 108 K HN 0.426 nan 8.250 nan 0.000 0.549 109 A N 2.978 125.858 122.820 0.100 0.000 2.407 109 A HA 0.298 4.615 4.320 -0.004 0.000 0.248 109 A C -2.313 175.338 177.584 0.111 0.000 1.082 109 A CA -1.148 50.947 52.037 0.097 0.000 0.785 109 A CB -0.204 18.852 19.000 0.094 0.000 1.020 109 A HN -0.042 nan 8.150 nan 0.000 0.489 110 P HA 0.124 nan 4.420 nan 0.000 0.271 110 P C -1.229 176.164 177.300 0.155 0.000 1.216 110 P CA 0.330 63.504 63.100 0.123 0.000 0.776 110 P CB 0.278 32.036 31.700 0.097 0.000 0.881 111 Y N 3.040 123.375 120.300 0.058 0.000 2.335 111 Y HA 0.265 4.813 4.550 -0.004 0.000 0.339 111 Y C 0.070 176.041 175.900 0.119 0.000 0.987 111 Y CA -0.275 57.857 58.100 0.053 0.000 1.140 111 Y CB 0.730 39.186 38.460 -0.006 0.000 1.173 111 Y HN 0.262 nan 8.280 nan 0.000 0.486 112 N N 6.809 125.453 118.700 -0.093 0.000 2.444 112 N HA 0.141 4.879 4.740 -0.004 0.000 0.262 112 N C 0.485 175.896 175.510 -0.166 0.000 0.974 112 N CA -0.355 52.668 53.050 -0.045 0.000 0.933 112 N CB 1.891 40.372 38.487 -0.010 0.000 1.137 112 N HN 0.760 nan 8.380 nan 0.000 0.498 113 K N 1.726 122.111 120.400 -0.024 0.000 2.063 113 K HA -0.186 4.131 4.320 -0.004 0.000 0.208 113 K C 0.903 177.423 176.600 -0.133 0.000 1.048 113 K CA 1.530 57.833 56.287 0.026 0.000 0.928 113 K CB 0.203 32.751 32.500 0.080 0.000 0.713 113 K HN 0.476 nan 8.250 nan 0.000 0.442 114 E N -0.459 119.591 120.200 -0.250 0.000 2.208 114 E HA -0.223 4.124 4.350 -0.004 0.000 0.202 114 E C 1.170 177.513 176.600 -0.428 0.000 1.014 114 E CA 1.719 57.891 56.400 -0.380 0.000 0.819 114 E CB -0.168 29.198 29.700 -0.555 0.000 0.735 114 E HN 0.535 nan 8.360 nan 0.000 0.469 115 H N -0.947 117.901 119.070 -0.370 0.000 2.551 115 H HA 0.157 4.711 4.556 -0.004 0.000 0.271 115 H C 0.267 175.142 175.328 -0.755 0.000 0.984 115 H CA -0.436 55.260 56.048 -0.586 0.000 1.164 115 H CB 0.507 29.794 29.762 -0.792 0.000 1.437 115 H HN -0.195 nan 8.280 nan 0.000 0.550 116 K N 1.550 121.725 120.400 -0.374 0.000 2.350 116 K HA -0.021 4.297 4.320 -0.004 0.000 0.279 116 K C -0.139 176.405 176.600 -0.093 0.000 1.027 116 K CA 0.099 56.304 56.287 -0.137 0.000 0.969 116 K CB 0.071 32.596 32.500 0.043 0.000 0.954 116 K HN 0.491 nan 8.250 nan 0.000 0.474 117 N N 1.756 120.427 118.700 -0.048 0.000 2.688 117 N HA -0.254 4.483 4.740 -0.004 0.000 0.258 117 N C -0.318 175.175 175.510 -0.028 0.000 1.016 117 N CA 0.043 53.076 53.050 -0.028 0.000 0.747 117 N CB -0.576 37.903 38.487 -0.014 0.000 0.895 117 N HN 0.447 nan 8.380 nan 0.000 0.543 118 L N 0.352 121.551 121.223 -0.040 0.000 2.467 118 L HA 0.053 4.391 4.340 -0.004 0.000 0.270 118 L C 0.841 177.743 176.870 0.052 0.000 1.205 118 L CA 0.092 54.945 54.840 0.022 0.000 0.828 118 L CB 0.479 42.547 42.059 0.015 0.000 1.101 118 L HN 0.208 nan 8.230 nan 0.000 0.479 119 D N 1.608 122.083 120.400 0.125 0.000 2.398 119 D HA -0.030 4.608 4.640 -0.004 0.000 0.250 119 D C 1.395 177.685 176.300 -0.015 0.000 1.287 119 D CA 0.047 54.063 54.000 0.027 0.000 0.992 119 D CB 0.797 41.578 40.800 -0.032 0.000 1.071 119 D HN 0.620 nan 8.370 nan 0.000 0.514 120 T N 1.058 115.594 114.554 -0.029 0.000 2.833 120 T HA -0.150 4.197 4.350 -0.004 0.000 0.269 120 T C 1.502 176.150 174.700 -0.086 0.000 1.054 120 T CA 0.688 62.761 62.100 -0.047 0.000 1.135 120 T CB 0.082 68.913 68.868 -0.061 0.000 0.869 120 T HN 0.115 nan 8.240 nan 0.000 0.466 121 K N 0.741 121.073 120.400 -0.113 0.000 2.459 121 K HA 0.256 4.573 4.320 -0.004 0.000 0.193 121 K C 1.958 178.447 176.600 -0.184 0.000 1.030 121 K CA 0.488 56.702 56.287 -0.121 0.000 1.026 121 K CB 0.079 32.523 32.500 -0.094 0.000 0.809 121 K HN 0.429 nan 8.250 nan 0.000 0.504 122 K N -0.882 119.322 120.400 -0.326 0.000 2.214 122 K HA 0.050 4.368 4.320 -0.004 0.000 0.201 122 K C 0.731 177.036 176.600 -0.491 0.000 1.049 122 K CA 0.603 56.550 56.287 -0.567 0.000 0.978 122 K CB 0.344 32.196 32.500 -1.081 0.000 0.842 122 K HN -0.031 nan 8.250 nan 0.000 0.474 123 Y N -1.099 119.187 120.300 -0.024 0.000 2.481 123 Y HA 0.272 4.820 4.550 -0.004 0.000 0.247 123 Y C 0.366 176.251 175.900 -0.026 0.000 1.151 123 Y CA -0.966 57.121 58.100 -0.022 0.000 1.238 123 Y CB 0.193 38.641 38.460 -0.020 0.000 1.179 123 Y HN -0.041 nan 8.280 nan 0.000 0.524 124 c N 0.000 118.637 118.600 0.062 0.000 2.653 124 c HA 0.000 4.568 4.570 -0.004 0.000 0.325 124 c CA 0.000 56.346 56.329 0.029 0.000 1.963 124 c CB 0.000 42.490 42.510 -0.032 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568