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 1sfv_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 0.000 177.467 177.584 -0.196 0.000 1.274 1 A CA 0.000 51.945 52.037 -0.153 0.000 0.836 1 A CB 0.000 18.662 19.000 -0.564 0.000 0.831 2 L N 0.580 121.648 121.223 -0.259 0.000 2.187 2 L HA 0.123 4.072 4.340 -0.651 0.000 0.197 2 L C 2.331 179.138 176.870 -0.105 0.000 1.090 2 L CA 2.802 57.678 54.840 0.059 0.000 0.781 2 L CB -0.810 41.329 42.059 0.133 0.000 0.956 2 L HN 1.183 nan 8.230 nan 0.000 0.463 3 W N 0.794 122.165 121.300 0.117 0.000 2.331 3 W HA -0.234 4.054 4.660 -0.620 0.000 0.291 3 W C 2.091 178.585 176.519 -0.041 0.000 1.214 3 W CA 1.404 58.770 57.345 0.035 0.000 1.228 3 W CB -0.940 28.554 29.460 0.058 0.000 1.135 3 W HN 0.232 nan 8.180 nan 0.000 0.537 4 Q N -0.429 118.711 119.800 -1.100 0.000 2.212 4 Q HA -0.073 3.877 4.340 -0.651 0.000 0.199 4 Q C 2.196 177.607 176.000 -0.980 0.000 0.950 4 Q CA 1.445 56.789 55.803 -0.766 0.000 0.863 4 Q CB -0.440 27.920 28.738 -0.630 0.000 0.944 4 Q HN 0.490 nan 8.270 nan 0.000 0.465 5 F N 0.337 119.547 119.950 -1.233 0.000 2.259 5 F HA 0.033 3.887 4.527 -1.121 0.000 0.298 5 F C 1.610 176.988 175.800 -0.703 0.000 1.088 5 F CA 0.632 57.882 58.000 -1.249 0.000 1.358 5 F CB -0.138 38.251 39.000 -1.019 0.000 1.040 5 F HN -0.134 nan 8.300 nan 0.000 0.505 6 R N 0.808 120.863 120.500 -0.741 0.000 2.117 6 R HA -0.154 3.796 4.340 -0.651 0.000 0.243 6 R C 2.683 178.727 176.300 -0.426 0.000 1.143 6 R CA 1.336 57.071 56.100 -0.609 0.000 0.968 6 R CB -1.541 28.578 30.300 -0.302 0.000 0.863 6 R HN 0.456 nan 8.270 nan 0.000 0.444 7 S N -0.130 115.342 115.700 -0.381 0.000 2.423 7 S HA -0.074 4.006 4.470 -0.651 0.000 0.231 7 S C 1.635 176.133 174.600 -0.169 0.000 1.014 7 S CA 1.288 59.361 58.200 -0.211 0.000 0.965 7 S CB 0.013 63.158 63.200 -0.092 0.000 0.785 7 S HN 0.378 nan 8.310 nan 0.000 0.495 8 M N -0.457 118.955 119.600 -0.313 0.000 2.486 8 M HA 0.227 4.317 4.480 -0.651 0.000 0.264 8 M C 1.729 177.881 176.300 -0.247 0.000 1.125 8 M CA 0.587 55.762 55.300 -0.208 0.000 1.144 8 M CB -0.363 32.062 32.600 -0.291 0.000 1.353 8 M HN 0.119 nan 8.290 nan 0.000 0.466 9 I N 2.494 122.817 120.570 -0.411 0.000 2.179 9 I HA -0.231 3.549 4.170 -0.651 0.000 0.242 9 I C 2.247 178.243 176.117 -0.201 0.000 1.088 9 I CA 1.731 62.803 61.300 -0.380 0.000 1.357 9 I CB -0.927 36.661 38.000 -0.687 0.000 1.051 9 I HN 0.430 nan 8.210 nan 0.000 0.409 10 K N 0.504 120.798 120.400 -0.177 0.000 2.555 10 K HA -0.102 3.827 4.320 -0.651 0.000 0.193 10 K C 1.902 178.458 176.600 -0.074 0.000 1.032 10 K CA 0.847 57.072 56.287 -0.103 0.000 1.004 10 K CB -1.169 31.274 32.500 -0.095 0.000 0.804 10 K HN 0.289 nan 8.250 nan 0.000 0.496 11 c N -0.201 118.357 118.600 -0.069 0.000 2.541 11 c HA 0.376 4.555 4.570 -0.651 0.000 0.284 11 c C 2.696 176.761 174.090 -0.041 0.000 1.341 11 c CA 0.658 56.964 56.329 -0.038 0.000 1.732 11 c CB -0.816 41.691 42.510 -0.006 0.000 2.126 11 c HN 0.647 nan 8.230 nan 0.000 0.505 12 A N 0.626 123.413 122.820 -0.055 0.000 1.954 12 A HA -0.129 3.801 4.320 -0.651 0.000 0.222 12 A C 0.759 178.318 177.584 -0.041 0.000 1.199 12 A CA 1.692 53.701 52.037 -0.047 0.000 0.657 12 A CB -0.762 18.201 19.000 -0.062 0.000 0.823 12 A HN 0.638 nan 8.150 nan 0.000 0.463 13 I N -0.153 120.392 120.570 -0.041 0.000 2.315 13 I HA 0.269 4.049 4.170 -0.651 0.000 0.291 13 I C -1.493 174.590 176.117 -0.057 0.000 1.006 13 I CA -2.019 59.253 61.300 -0.048 0.000 1.265 13 I CB 1.732 39.730 38.000 -0.004 0.000 1.387 13 I HN -0.026 nan 8.210 nan 0.000 0.475 14 P HA -0.148 nan 4.420 nan 0.000 0.217 14 P C 0.590 177.854 177.300 -0.060 0.000 1.162 14 P CA 1.602 64.670 63.100 -0.053 0.000 0.901 14 P CB -0.040 31.629 31.700 -0.052 0.000 0.793 15 G N -2.686 106.070 108.800 -0.073 0.000 2.828 15 G HA2 0.008 3.577 3.960 -0.651 0.000 0.463 15 G HA3 0.008 3.577 3.960 -0.651 0.000 0.463 15 G C 0.275 175.100 174.900 -0.126 0.000 1.394 15 G CA -0.108 44.936 45.100 -0.093 0.000 0.862 15 G HN 0.496 nan 8.290 nan 0.000 0.540 16 S N -1.882 113.709 115.700 -0.182 0.000 5.707 16 S HA 0.266 4.345 4.470 -0.651 0.000 0.128 16 S C 0.132 174.588 174.600 -0.240 0.000 1.212 16 S CA 0.789 58.838 58.200 -0.252 0.000 1.212 16 S CB -0.486 62.496 63.200 -0.363 0.000 2.049 16 S HN 1.448 nan 8.310 nan 0.000 0.680 17 H N 2.582 121.645 119.070 -0.011 0.000 2.819 17 H HA 0.294 4.455 4.556 -0.657 0.000 0.303 17 H C -2.129 173.190 175.328 -0.015 0.000 1.058 17 H CA -1.364 54.678 56.048 -0.010 0.000 1.471 17 H CB 0.446 30.209 29.762 0.003 0.000 1.480 17 H HN 0.324 nan 8.280 nan 0.000 0.517 18 P HA -0.137 nan 4.420 nan 0.000 0.215 18 P C 1.497 178.763 177.300 -0.056 0.000 1.157 18 P CA 0.542 63.601 63.100 -0.068 0.000 0.863 18 P CB 0.645 32.209 31.700 -0.226 0.000 0.787 19 L N -1.416 119.785 121.223 -0.036 0.000 2.296 19 L HA -0.008 3.941 4.340 -0.651 0.000 0.219 19 L C 2.481 179.434 176.870 0.138 0.000 1.196 19 L CA 0.623 55.464 54.840 0.001 0.000 2.661 19 L CB -0.937 41.102 42.059 -0.033 0.000 2.461 19 L HN -0.213 nan 8.230 nan 0.000 1.064 20 M N -0.355 119.242 119.600 -0.005 0.000 2.210 20 M HA -0.410 3.679 4.480 -0.651 0.000 0.236 20 M C 1.300 177.409 176.300 -0.319 0.000 1.057 20 M CA 2.085 57.264 55.300 -0.201 0.000 0.992 20 M CB -1.109 31.306 32.600 -0.308 0.000 1.414 20 M HN 0.452 nan 8.290 nan 0.000 0.369 21 D N -1.190 119.096 120.400 -0.190 0.000 2.411 21 D HA -0.121 4.128 4.640 -0.651 0.000 0.226 21 D C 1.107 177.103 176.300 -0.507 0.000 0.988 21 D CA 1.179 55.096 54.000 -0.137 0.000 0.938 21 D CB 0.145 40.953 40.800 0.014 0.000 0.883 21 D HN 0.532 nan 8.370 nan 0.000 0.525 22 F N -1.838 117.914 119.950 -0.329 0.000 2.411 22 F HA 0.137 4.363 4.527 -0.502 0.000 0.286 22 F C 1.787 177.504 175.800 -0.139 0.000 0.858 22 F CA -0.454 57.294 58.000 -0.421 0.000 1.080 22 F CB -0.676 37.980 39.000 -0.573 0.000 0.961 22 F HN -0.237 nan 8.300 nan 0.000 0.742 23 N N 1.249 120.003 118.700 0.091 0.000 2.111 23 N HA -0.207 4.142 4.740 -0.651 0.000 0.197 23 N C -0.293 175.292 175.510 0.125 0.000 1.011 23 N CA 1.574 54.681 53.050 0.096 0.000 0.880 23 N CB -0.384 38.134 38.487 0.052 0.000 1.031 23 N HN 0.119 nan 8.380 nan 0.000 0.444 24 N N -0.572 118.185 118.700 0.096 0.000 2.626 24 N HA 0.234 4.584 4.740 -0.651 0.000 0.249 24 N C -1.831 173.761 175.510 0.137 0.000 1.021 24 N CA -0.308 52.797 53.050 0.091 0.000 0.886 24 N CB 0.559 39.067 38.487 0.035 0.000 1.149 24 N HN 0.233 nan 8.380 nan 0.000 0.517 25 Y N 1.019 121.300 120.300 -0.031 0.000 2.252 25 Y HA 0.393 4.567 4.550 -0.627 0.000 0.318 25 Y C 0.812 176.714 175.900 0.003 0.000 1.220 25 Y CA 0.246 58.299 58.100 -0.079 0.000 1.207 25 Y CB 0.344 38.731 38.460 -0.121 0.000 1.244 25 Y HN 0.577 nan 8.280 nan 0.000 0.404 26 G N 2.151 110.962 108.800 0.018 0.000 4.026 26 G HA2 -0.407 3.163 3.960 -0.651 0.000 0.309 26 G HA3 -0.407 3.163 3.960 -0.651 0.000 0.309 26 G C 0.908 175.800 174.900 -0.014 0.000 1.411 26 G CA 0.786 45.900 45.100 0.023 0.000 1.037 26 G HN 0.964 nan 8.290 nan 0.000 0.687 27 c N -1.606 116.943 118.600 -0.084 0.000 2.878 27 c HA 0.633 4.812 4.570 -0.651 0.000 0.490 27 c C 1.491 175.611 174.090 0.049 0.000 1.339 27 c CA 1.493 57.734 56.329 -0.146 0.000 2.353 27 c CB -0.623 41.607 42.510 -0.467 0.000 3.174 27 c HN 1.020 nan 8.230 nan 0.000 0.569 28 Y N -2.406 117.974 120.300 0.134 0.000 2.537 28 Y HA 0.364 4.531 4.550 -0.639 0.000 0.302 28 Y C 0.788 176.766 175.900 0.131 0.000 0.959 28 Y CA -1.512 56.665 58.100 0.129 0.000 0.971 28 Y CB -1.416 37.122 38.460 0.130 0.000 1.416 28 Y HN 0.018 nan 8.280 nan 0.000 0.585 29 c N 3.942 122.837 118.600 0.491 0.000 0.937 29 c HA 0.199 4.379 4.570 -0.651 0.000 0.516 29 c C 2.045 176.189 174.090 0.090 0.000 1.313 29 c CA 2.483 59.002 56.329 0.317 0.000 1.890 29 c CB -1.335 41.332 42.510 0.262 0.000 3.383 29 c HN 1.307 nan 8.230 nan 0.000 0.572 30 G N 3.209 112.041 108.800 0.053 0.000 4.039 30 G HA2 -0.345 3.225 3.960 -0.651 0.000 0.220 30 G HA3 -0.345 3.225 3.960 -0.651 0.000 0.220 30 G C 0.364 175.302 174.900 0.064 0.000 1.391 30 G CA 0.799 45.910 45.100 0.018 0.000 0.920 30 G HN 1.240 nan 8.290 nan 0.000 0.599 31 L N 1.331 122.606 121.223 0.087 0.000 2.639 31 L HA 0.788 4.738 4.340 -0.651 0.000 0.183 31 L C 2.087 179.087 176.870 0.217 0.000 1.308 31 L CA 2.152 57.098 54.840 0.177 0.000 0.875 31 L CB -0.949 41.196 42.059 0.143 0.000 1.189 31 L HN 0.873 nan 8.230 nan 0.000 0.523 32 G N -0.940 107.975 108.800 0.192 0.000 2.481 32 G HA2 0.393 3.962 3.960 -0.651 0.000 0.251 32 G HA3 0.393 3.962 3.960 -0.651 0.000 0.251 32 G C 0.301 175.335 174.900 0.223 0.000 1.492 32 G CA -0.001 45.212 45.100 0.187 0.000 1.060 32 G HN 1.068 nan 8.290 nan 0.000 0.553 33 G N -1.518 107.410 108.800 0.212 0.000 2.606 33 G HA2 0.173 3.743 3.960 -0.651 0.000 0.285 33 G HA3 0.173 3.743 3.960 -0.651 0.000 0.285 33 G C 0.236 175.299 174.900 0.272 0.000 1.311 33 G CA 0.806 46.057 45.100 0.251 0.000 0.922 33 G HN 1.899 nan 8.290 nan 0.000 0.559 34 S N -1.658 114.241 115.700 0.333 0.000 2.558 34 S HA 0.761 4.841 4.470 -0.651 0.000 0.277 34 S C 0.502 175.283 174.600 0.301 0.000 1.143 34 S CA 1.104 59.478 58.200 0.291 0.000 0.865 34 S CB 0.943 64.234 63.200 0.151 0.000 1.102 34 S HN 2.948 nan 8.310 nan 0.000 0.454 35 G N 2.487 111.480 108.800 0.321 0.000 2.433 35 G HA2 0.064 3.634 3.960 -0.651 0.000 0.211 35 G HA3 0.064 3.634 3.960 -0.651 0.000 0.211 35 G C -0.329 174.752 174.900 0.302 0.000 1.214 35 G CA 0.346 45.581 45.100 0.224 0.000 1.271 35 G HN 1.695 nan 8.290 nan 0.000 0.503 36 T N 1.326 115.978 114.554 0.164 0.000 2.865 36 T HA 0.816 4.775 4.350 -0.651 0.000 0.294 36 T C -2.687 171.892 174.700 -0.202 0.000 1.119 36 T CA -0.607 61.567 62.100 0.124 0.000 1.007 36 T CB 3.130 72.047 68.868 0.082 0.000 1.225 36 T HN 0.645 nan 8.240 nan 0.000 0.515 37 P HA 0.454 nan 4.420 nan 0.000 0.344 37 P C 0.482 177.683 177.300 -0.165 0.000 1.321 37 P CA -0.127 62.816 63.100 -0.262 0.000 0.773 37 P CB 0.803 32.535 31.700 0.053 0.000 1.723 38 V N -3.996 115.836 119.914 -0.137 0.000 3.279 38 V HA 0.353 4.082 4.120 -0.651 0.000 0.213 38 V C 0.520 176.498 176.094 -0.193 0.000 1.335 38 V CA 0.517 62.710 62.300 -0.178 0.000 1.317 38 V CB -0.839 30.831 31.823 -0.254 0.000 1.209 38 V HN 0.211 nan 8.190 nan 0.000 0.525 39 D N 0.131 120.398 120.400 -0.221 0.000 2.348 39 D HA 0.298 4.547 4.640 -0.651 0.000 0.249 39 D C 1.065 177.355 176.300 -0.017 0.000 1.110 39 D CA 0.231 54.132 54.000 -0.165 0.000 0.967 39 D CB 1.894 42.589 40.800 -0.176 0.000 1.139 39 D HN 0.388 nan 8.370 nan 0.000 0.466 40 E N 0.620 120.825 120.200 0.008 0.000 2.070 40 E HA -0.177 3.783 4.350 -0.651 0.000 0.197 40 E C 1.813 178.478 176.600 0.108 0.000 1.004 40 E CA 0.969 57.402 56.400 0.056 0.000 0.805 40 E CB -0.135 29.602 29.700 0.062 0.000 0.744 40 E HN 0.438 nan 8.360 nan 0.000 0.451 41 L N 0.688 121.977 121.223 0.110 0.000 2.042 41 L HA -0.253 3.696 4.340 -0.651 0.000 0.210 41 L C 1.114 178.161 176.870 0.295 0.000 1.076 41 L CA 2.404 57.350 54.840 0.177 0.000 0.749 41 L CB -0.601 41.438 42.059 -0.033 0.000 0.893 41 L HN 0.200 nan 8.230 nan 0.000 0.432 42 D N -1.007 119.538 120.400 0.242 0.000 2.264 42 D HA -0.143 4.106 4.640 -0.651 0.000 0.208 42 D C 2.148 178.633 176.300 0.308 0.000 0.966 42 D CA 0.385 54.561 54.000 0.293 0.000 0.864 42 D CB 0.160 41.075 40.800 0.192 0.000 0.933 42 D HN 0.195 nan 8.370 nan 0.000 0.499 43 R N 0.193 120.823 120.500 0.216 0.000 2.081 43 R HA -0.036 3.913 4.340 -0.651 0.000 0.235 43 R C 2.080 178.496 176.300 0.193 0.000 1.131 43 R CA 0.608 56.819 56.100 0.186 0.000 0.960 43 R CB -1.353 29.016 30.300 0.115 0.000 0.856 43 R HN 0.317 nan 8.270 nan 0.000 0.436 44 c N 0.009 118.727 118.600 0.197 0.000 2.430 44 c HA -0.036 4.143 4.570 -0.651 0.000 0.288 44 c C 2.713 176.962 174.090 0.266 0.000 1.448 44 c CA -0.055 56.351 56.329 0.128 0.000 1.784 44 c CB -1.325 41.162 42.510 -0.038 0.000 1.776 44 c HN 0.492 nan 8.230 nan 0.000 0.547 45 c N -0.238 118.625 118.600 0.438 0.000 2.504 45 c HA -0.031 4.148 4.570 -0.651 0.000 0.279 45 c C 2.641 176.831 174.090 0.167 0.000 1.358 45 c CA 0.345 56.906 56.329 0.386 0.000 1.747 45 c CB -1.115 41.651 42.510 0.425 0.000 2.037 45 c HN 0.646 nan 8.230 nan 0.000 0.503 46 E N 1.051 121.409 120.200 0.263 0.000 2.085 46 E HA -0.212 3.748 4.350 -0.651 0.000 0.194 46 E C 1.618 178.264 176.600 0.076 0.000 0.994 46 E CA 1.541 58.042 56.400 0.167 0.000 0.801 46 E CB 0.028 29.887 29.700 0.265 0.000 0.743 46 E HN 0.556 nan 8.360 nan 0.000 0.453 47 T N -0.825 113.783 114.554 0.090 0.000 3.057 47 T HA -0.027 3.933 4.350 -0.651 0.000 0.254 47 T C 0.613 175.330 174.700 0.029 0.000 1.094 47 T CA 0.011 62.137 62.100 0.045 0.000 1.088 47 T CB -0.019 68.868 68.868 0.031 0.000 0.934 47 T HN 0.191 nan 8.240 nan 0.000 0.497 48 H N 1.921 120.966 119.070 -0.041 0.000 2.855 48 H HA 0.189 5.018 4.556 0.455 0.000 0.238 48 H C -0.264 175.100 175.328 0.059 0.000 1.847 48 H CA 0.271 56.246 56.048 -0.122 0.000 1.368 48 H CB -0.124 29.521 29.762 -0.194 0.000 1.758 48 H HN 0.215 nan 8.280 nan 0.000 0.546 49 D N -0.004 120.394 120.400 -0.004 0.000 1.225 49 D HA -0.159 4.091 4.640 -0.651 0.000 0.724 49 D C 1.363 177.688 176.300 0.041 0.000 0.918 49 D CA -0.192 53.847 54.000 0.065 0.000 0.721 49 D CB -0.391 40.403 40.800 -0.009 0.000 3.084 49 D HN 0.339 nan 8.370 nan 0.000 0.226 50 N N 0.845 119.557 118.700 0.021 0.000 2.250 50 N HA -0.037 4.312 4.740 -0.651 0.000 0.181 50 N C 1.839 177.362 175.510 0.022 0.000 1.017 50 N CA 1.602 54.666 53.050 0.025 0.000 0.866 50 N CB -0.155 38.348 38.487 0.026 0.000 0.985 50 N HN 0.498 nan 8.380 nan 0.000 0.429 51 c N -0.681 117.912 118.600 -0.012 0.000 2.693 51 c HA 0.328 4.508 4.570 -0.651 0.000 0.286 51 c C 1.955 176.049 174.090 0.006 0.000 1.277 51 c CA -0.896 55.412 56.329 -0.035 0.000 1.705 51 c CB -1.855 40.572 42.510 -0.140 0.000 1.879 51 c HN 0.168 nan 8.230 nan 0.000 0.607 52 Y N 3.070 123.279 120.300 -0.152 0.000 2.301 52 Y HA 0.114 4.397 4.550 -0.445 0.000 0.295 52 Y C 2.724 178.592 175.900 -0.053 0.000 1.126 52 Y CA 1.545 59.511 58.100 -0.223 0.000 1.154 52 Y CB -0.526 37.664 38.460 -0.450 0.000 1.075 52 Y HN 0.352 nan 8.280 nan 0.000 0.534 53 R N 0.834 121.401 120.500 0.111 0.000 2.113 53 R HA -0.268 3.682 4.340 -0.651 0.000 0.244 53 R C 1.253 177.591 176.300 0.063 0.000 1.142 53 R CA 2.456 58.574 56.100 0.030 0.000 0.953 53 R CB -1.466 28.843 30.300 0.015 0.000 0.860 53 R HN 0.357 nan 8.270 nan 0.000 0.438 54 D N 0.217 120.715 120.400 0.162 0.000 2.378 54 D HA 0.083 4.332 4.640 -0.651 0.000 0.227 54 D C 1.760 178.060 176.300 -0.000 0.000 1.012 54 D CA 0.895 54.989 54.000 0.156 0.000 0.905 54 D CB 0.117 41.091 40.800 0.290 0.000 0.895 54 D HN 0.481 nan 8.370 nan 0.000 0.532 55 A N 1.491 124.311 122.820 -0.000 0.000 1.958 55 A HA -0.306 3.623 4.320 -0.651 0.000 0.221 55 A C 2.147 179.654 177.584 -0.127 0.000 1.178 55 A CA 1.901 53.845 52.037 -0.154 0.000 0.642 55 A CB -0.689 18.310 19.000 -0.003 0.000 0.816 55 A HN 0.284 nan 8.150 nan 0.000 0.453 56 K N 0.397 120.745 120.400 -0.086 0.000 2.063 56 K HA -0.231 3.698 4.320 -0.651 0.000 0.208 56 K C 1.558 178.114 176.600 -0.073 0.000 1.048 56 K CA 2.360 58.593 56.287 -0.090 0.000 0.928 56 K CB -0.740 31.707 32.500 -0.089 0.000 0.713 56 K HN 0.447 nan 8.250 nan 0.000 0.442 57 N N 0.691 119.351 118.700 -0.067 0.000 2.251 57 N HA -0.087 4.262 4.740 -0.651 0.000 0.181 57 N C 0.277 175.740 175.510 -0.079 0.000 1.019 57 N CA 0.150 53.169 53.050 -0.051 0.000 0.862 57 N CB -0.313 38.161 38.487 -0.021 0.000 0.992 57 N HN 0.169 nan 8.380 nan 0.000 0.429 58 L N 1.761 122.883 121.223 -0.168 0.000 4.122 58 L HA -0.244 3.706 4.340 -0.651 0.000 0.514 58 L C 0.950 177.734 176.870 -0.144 0.000 1.153 58 L CA 0.857 55.538 54.840 -0.265 0.000 0.612 58 L CB 0.076 41.858 42.059 -0.462 0.000 0.786 58 L HN 0.363 nan 8.230 nan 0.000 0.977 59 D N 1.508 121.829 120.400 -0.132 0.000 2.190 59 D HA -0.161 4.089 4.640 -0.651 0.000 0.200 59 D C 1.479 177.741 176.300 -0.065 0.000 0.992 59 D CA 1.878 55.839 54.000 -0.065 0.000 0.854 59 D CB 0.452 41.231 40.800 -0.036 0.000 0.936 59 D HN 0.701 nan 8.370 nan 0.000 0.462 60 S N -1.523 114.116 115.700 -0.101 0.000 2.514 60 S HA 0.068 4.147 4.470 -0.651 0.000 0.223 60 S C 0.342 174.905 174.600 -0.061 0.000 1.046 60 S CA -0.254 57.901 58.200 -0.075 0.000 0.914 60 S CB 0.582 63.733 63.200 -0.081 0.000 0.807 60 S HN 0.147 nan 8.310 nan 0.000 0.497 61 c N 2.385 120.939 118.600 -0.076 0.000 2.407 61 c HA 0.610 4.789 4.570 -0.651 0.000 0.328 61 c C -0.616 173.500 174.090 0.044 0.000 1.137 61 c CA -0.912 55.426 56.329 0.016 0.000 1.390 61 c CB 0.328 42.844 42.510 0.010 0.000 1.989 61 c HN 0.383 nan 8.230 nan 0.000 0.432 62 K N 4.483 124.960 120.400 0.128 0.000 2.723 62 K HA 0.499 4.428 4.320 -0.651 0.000 0.229 62 K C -0.683 176.056 176.600 0.231 0.000 1.022 62 K CA -0.251 56.098 56.287 0.104 0.000 1.045 62 K CB 0.531 33.051 32.500 0.032 0.000 1.227 62 K HN 0.651 nan 8.250 nan 0.000 0.516 63 F N 1.031 120.956 119.950 -0.041 0.000 3.715 63 F HA 0.380 4.517 4.527 -0.651 0.000 0.281 63 F C -0.352 175.430 175.800 -0.030 0.000 1.387 63 F CA -0.794 57.187 58.000 -0.031 0.000 0.980 63 F CB -0.199 38.785 39.000 -0.027 0.000 1.961 63 F HN 0.085 nan 8.300 nan 0.000 0.373 64 L N 1.066 121.824 121.223 -0.775 0.000 2.187 64 L HA 0.200 4.150 4.340 -0.651 0.000 0.197 64 L C 2.421 178.972 176.870 -0.531 0.000 1.090 64 L CA 2.022 56.554 54.840 -0.513 0.000 0.781 64 L CB -0.796 41.044 42.059 -0.364 0.000 0.956 64 L HN 0.622 nan 8.230 nan 0.000 0.463 65 V N -2.541 116.929 119.914 -0.740 0.000 2.374 65 V HA 0.014 3.743 4.120 -0.651 0.000 0.241 65 V C 0.583 176.519 176.094 -0.262 0.000 1.034 65 V CA 0.513 62.585 62.300 -0.381 0.000 1.037 65 V CB -1.062 30.606 31.823 -0.258 0.000 0.682 65 V HN 0.526 nan 8.190 nan 0.000 0.463 66 D N 1.314 121.557 120.400 -0.261 0.000 2.348 66 D HA 0.064 4.314 4.640 -0.651 0.000 0.259 66 D C -0.076 176.132 176.300 -0.154 0.000 1.296 66 D CA 0.205 54.122 54.000 -0.140 0.000 0.931 66 D CB 1.036 41.804 40.800 -0.054 0.000 1.067 66 D HN 0.483 nan 8.370 nan 0.000 0.503 67 N N 2.553 121.156 118.700 -0.160 0.000 3.048 67 N HA 0.118 4.467 4.740 -0.651 0.000 0.225 67 N C -1.306 174.078 175.510 -0.211 0.000 1.103 67 N CA 0.006 52.958 53.050 -0.164 0.000 1.182 67 N CB -0.367 38.027 38.487 -0.155 0.000 1.553 67 N HN 0.269 nan 8.380 nan 0.000 0.584 68 P HA 0.069 nan 4.420 nan 0.000 0.215 68 P C -0.816 176.109 177.300 -0.626 0.000 1.157 68 P CA 1.355 64.202 63.100 -0.423 0.000 0.869 68 P CB 0.532 31.900 31.700 -0.554 0.000 0.781 69 Y N -0.286 119.715 120.300 -0.499 0.000 2.322 69 Y HA 0.394 4.600 4.550 -0.573 0.000 0.324 69 Y C 0.870 176.723 175.900 -0.079 0.000 1.027 69 Y CA -0.873 56.936 58.100 -0.485 0.000 1.179 69 Y CB 1.235 39.648 38.460 -0.078 0.000 1.136 69 Y HN 0.071 nan 8.280 nan 0.000 0.449 70 T N -2.919 111.697 114.554 0.104 0.000 3.847 70 T HA -0.044 3.916 4.350 -0.651 0.000 0.323 70 T C 1.085 175.939 174.700 0.257 0.000 0.888 70 T CA -0.106 62.190 62.100 0.326 0.000 1.157 70 T CB 0.401 69.445 68.868 0.294 0.000 1.070 70 T HN 0.224 nan 8.240 nan 0.000 0.538 71 E N 2.139 122.435 120.200 0.160 0.000 2.021 71 E HA -0.030 3.930 4.350 -0.651 0.000 0.200 71 E C 1.414 178.101 176.600 0.144 0.000 1.015 71 E CA 1.475 57.967 56.400 0.153 0.000 0.824 71 E CB -0.260 29.508 29.700 0.112 0.000 0.762 71 E HN 0.502 nan 8.360 nan 0.000 0.454 72 S N -1.884 113.879 115.700 0.106 0.000 2.666 72 S HA 0.410 4.490 4.470 -0.651 0.000 0.279 72 S C -1.245 173.375 174.600 0.032 0.000 1.149 72 S CA -0.449 57.750 58.200 -0.002 0.000 1.020 72 S CB 0.281 63.400 63.200 -0.135 0.000 1.127 72 S HN 0.220 nan 8.310 nan 0.000 0.537 73 Y N -0.763 119.572 120.300 0.060 0.000 2.634 73 Y HA 0.104 4.265 4.550 -0.648 0.000 0.216 73 Y C -0.433 175.580 175.900 0.188 0.000 1.891 73 Y CA 0.392 58.553 58.100 0.101 0.000 1.416 73 Y CB -0.879 37.593 38.460 0.019 0.000 1.947 73 Y HN 0.571 nan 8.280 nan 0.000 0.304 74 S N 3.183 119.028 115.700 0.242 0.000 2.705 74 S HA 0.494 4.574 4.470 -0.651 0.000 0.163 74 S C -1.033 173.667 174.600 0.166 0.000 0.785 74 S CA -0.169 58.148 58.200 0.196 0.000 0.990 74 S CB -0.467 62.777 63.200 0.074 0.000 1.526 74 S HN 0.914 nan 8.310 nan 0.000 0.434 75 Y N 1.060 121.438 120.300 0.130 0.000 3.303 75 Y HA 0.962 5.136 4.550 -0.628 0.000 0.326 75 Y C 0.321 176.271 175.900 0.083 0.000 1.476 75 Y CA -0.857 57.325 58.100 0.136 0.000 0.816 75 Y CB -0.055 38.587 38.460 0.303 0.000 1.213 75 Y HN 0.363 nan 8.280 nan 0.000 0.806 76 S N -1.618 114.040 115.700 -0.069 0.000 2.669 76 S HA 0.537 4.617 4.470 -0.651 0.000 0.266 76 S C -2.058 172.616 174.600 0.123 0.000 1.149 76 S CA -0.291 57.892 58.200 -0.027 0.000 0.842 76 S CB 1.028 64.262 63.200 0.057 0.000 1.160 76 S HN 1.030 nan 8.310 nan 0.000 0.487 77 c N 0.797 119.436 118.600 0.065 0.000 3.283 77 c HA 0.730 4.910 4.570 -0.651 0.000 0.359 77 c C 0.469 174.579 174.090 0.032 0.000 1.160 77 c CA -0.123 56.250 56.329 0.073 0.000 1.232 77 c CB 0.838 43.399 42.510 0.086 0.000 1.571 77 c HN 0.931 nan 8.230 nan 0.000 0.522 78 S N 2.149 117.864 115.700 0.025 0.000 3.997 78 S HA 0.287 4.367 4.470 -0.651 0.000 0.204 78 S C 1.404 176.007 174.600 0.006 0.000 1.001 78 S CA -0.182 58.025 58.200 0.012 0.000 1.662 78 S CB -0.127 63.080 63.200 0.011 0.000 0.765 78 S HN 0.879 nan 8.310 nan 0.000 0.681 79 N N 1.626 120.326 118.700 0.001 0.000 2.096 79 N HA -0.158 4.191 4.740 -0.651 0.000 0.195 79 N C 1.331 176.836 175.510 -0.008 0.000 1.017 79 N CA 2.461 55.508 53.050 -0.005 0.000 0.870 79 N CB -0.393 38.090 38.487 -0.006 0.000 1.024 79 N HN 0.807 nan 8.380 nan 0.000 0.434 80 T N -6.243 108.308 114.554 -0.005 0.000 3.408 80 T HA 0.099 4.058 4.350 -0.651 0.000 0.274 80 T C 0.005 174.705 174.700 -0.000 0.000 0.839 80 T CA -0.465 61.629 62.100 -0.010 0.000 0.881 80 T CB 0.483 69.339 68.868 -0.020 0.000 1.210 80 T HN -0.013 nan 8.240 nan 0.000 0.644 81 E N 0.780 120.985 120.200 0.009 0.000 2.231 81 E HA 0.725 4.684 4.350 -0.651 0.000 0.277 81 E C -0.341 176.284 176.600 0.041 0.000 0.999 81 E CA -0.542 55.870 56.400 0.019 0.000 0.827 81 E CB 2.207 31.915 29.700 0.013 0.000 1.101 81 E HN 0.296 nan 8.360 nan 0.000 0.393 82 I N 0.260 120.868 120.570 0.063 0.000 5.534 82 I HA 0.268 4.047 4.170 -0.651 0.000 0.225 82 I C 1.055 177.233 176.117 0.102 0.000 0.678 82 I CA -0.132 61.236 61.300 0.113 0.000 2.580 82 I CB 0.587 38.686 38.000 0.166 0.000 1.410 82 I HN 0.617 nan 8.210 nan 0.000 0.509 83 T N -2.582 112.055 114.554 0.138 0.000 3.325 83 T HA 0.105 4.064 4.350 -0.651 0.000 0.079 83 T C -0.150 174.621 174.700 0.118 0.000 0.561 83 T CA 0.579 62.739 62.100 0.100 0.000 0.570 83 T CB -0.595 68.316 68.868 0.073 0.000 1.087 83 T HN 0.792 nan 8.240 nan 0.000 0.209 84 c N 1.233 119.905 118.600 0.120 0.000 4.428 84 c HA 0.402 4.581 4.570 -0.651 0.000 0.311 84 c C -0.017 173.986 174.090 -0.145 0.000 1.377 84 c CA 0.758 57.104 56.329 0.029 0.000 1.968 84 c CB -1.121 41.333 42.510 -0.092 0.000 1.887 84 c HN 1.134 nan 8.230 nan 0.000 0.430 85 N N 1.186 119.818 118.700 -0.114 0.000 2.831 85 N HA 0.630 4.979 4.740 -0.651 0.000 0.276 85 N C -0.728 174.764 175.510 -0.030 0.000 1.416 85 N CA 0.352 53.342 53.050 -0.101 0.000 0.799 85 N CB 1.921 40.311 38.487 -0.161 0.000 1.554 85 N HN 1.017 nan 8.380 nan 0.000 0.541 86 S N -1.138 114.551 115.700 -0.018 0.000 2.539 86 S HA 0.307 4.386 4.470 -0.651 0.000 0.185 86 S C -0.152 174.446 174.600 -0.004 0.000 1.181 86 S CA -0.683 57.513 58.200 -0.007 0.000 1.216 86 S CB -0.133 63.067 63.200 -0.001 0.000 1.476 86 S HN 0.814 nan 8.310 nan 0.000 0.395 87 K N 0.949 121.344 120.400 -0.009 0.000 3.183 87 K HA 0.092 4.022 4.320 -0.651 0.000 0.233 87 K C -0.547 176.050 176.600 -0.005 0.000 2.202 87 K CA 0.456 56.741 56.287 -0.003 0.000 1.490 87 K CB -1.126 31.376 32.500 0.004 0.000 2.493 87 K HN 0.737 nan 8.250 nan 0.000 0.551 88 N N 2.356 121.051 118.700 -0.008 0.000 4.024 88 N HA -0.181 4.169 4.740 -0.651 0.000 0.314 88 N C -1.193 174.318 175.510 0.002 0.000 2.184 88 N CA 1.432 54.481 53.050 -0.003 0.000 3.009 88 N CB -1.008 37.479 38.487 -0.000 0.000 0.309 88 N HN 0.537 nan 8.380 nan 0.000 0.786 89 N N 1.050 119.753 118.700 0.006 0.000 2.426 89 N HA 0.718 5.067 4.740 -0.651 0.000 0.171 89 N C 0.983 176.504 175.510 0.019 0.000 1.643 89 N CA 0.213 53.265 53.050 0.004 0.000 1.131 89 N CB -0.287 38.195 38.487 -0.008 0.000 1.641 89 N HN 0.676 nan 8.380 nan 0.000 0.302 90 A N -0.253 122.572 122.820 0.009 0.000 1.963 90 A HA 0.199 4.128 4.320 -0.651 0.000 0.207 90 A C 1.923 179.503 177.584 -0.008 0.000 1.243 90 A CA 0.369 52.425 52.037 0.031 0.000 0.728 90 A CB -1.089 17.909 19.000 -0.003 0.000 0.895 90 A HN 0.630 nan 8.150 nan 0.000 0.467 91 c N 0.922 119.490 118.600 -0.054 0.000 2.284 91 c HA -0.298 3.882 4.570 -0.651 0.000 0.254 91 c C 2.793 176.900 174.090 0.029 0.000 1.073 91 c CA 1.967 58.283 56.329 -0.022 0.000 1.836 91 c CB -1.178 41.335 42.510 0.004 0.000 1.997 91 c HN 0.800 nan 8.230 nan 0.000 0.414 92 E N 1.061 121.280 120.200 0.032 0.000 2.038 92 E HA 0.040 3.999 4.350 -0.651 0.000 0.190 92 E C 2.280 178.892 176.600 0.021 0.000 0.967 92 E CA 1.134 57.547 56.400 0.023 0.000 0.816 92 E CB -0.907 28.791 29.700 -0.003 0.000 0.784 92 E HN 0.576 nan 8.360 nan 0.000 0.456 93 A N 1.095 123.929 122.820 0.024 0.000 1.972 93 A HA -0.125 3.805 4.320 -0.651 0.000 0.219 93 A C 1.999 179.645 177.584 0.103 0.000 1.169 93 A CA 1.329 53.381 52.037 0.025 0.000 0.635 93 A CB -0.923 18.088 19.000 0.019 0.000 0.810 93 A HN 0.376 nan 8.150 nan 0.000 0.446 94 F N 0.594 120.529 119.950 -0.025 0.000 2.134 94 F HA -0.128 4.007 4.527 -0.652 0.000 0.299 94 F C 1.686 177.478 175.800 -0.013 0.000 1.097 94 F CA 1.470 59.461 58.000 -0.015 0.000 1.264 94 F CB -0.372 38.626 39.000 -0.003 0.000 1.001 94 F HN 0.148 nan 8.300 nan 0.000 0.479 95 I N 0.665 121.475 120.570 0.400 0.000 2.202 95 I HA -0.261 3.518 4.170 -0.651 0.000 0.242 95 I C 3.046 179.223 176.117 0.100 0.000 1.091 95 I CA 1.485 62.953 61.300 0.279 0.000 1.368 95 I CB -1.328 36.825 38.000 0.255 0.000 1.058 95 I HN 0.529 nan 8.210 nan 0.000 0.410 96 c N 1.028 119.638 118.600 0.017 0.000 2.403 96 c HA -0.237 3.943 4.570 -0.651 0.000 0.277 96 c C 2.736 176.802 174.090 -0.041 0.000 1.248 96 c CA 1.606 57.889 56.329 -0.078 0.000 1.762 96 c CB -1.389 40.976 42.510 -0.242 0.000 2.014 96 c HN 0.584 nan 8.230 nan 0.000 0.486 97 N N 0.062 118.729 118.700 -0.055 0.000 2.142 97 N HA -0.084 4.265 4.740 -0.651 0.000 0.186 97 N C 1.780 177.207 175.510 -0.138 0.000 1.023 97 N CA 2.107 55.100 53.050 -0.095 0.000 0.852 97 N CB -0.912 37.502 38.487 -0.121 0.000 0.998 97 N HN 0.701 nan 8.380 nan 0.000 0.424 98 c N 0.549 119.049 118.600 -0.167 0.000 2.440 98 c HA -0.021 4.159 4.570 -0.651 0.000 0.278 98 c C 2.203 176.154 174.090 -0.232 0.000 1.295 98 c CA 0.173 56.401 56.329 -0.170 0.000 1.738 98 c CB -0.874 41.527 42.510 -0.180 0.000 1.987 98 c HN 0.497 nan 8.230 nan 0.000 0.492 99 D N 0.521 120.764 120.400 -0.261 0.000 2.088 99 D HA -0.129 4.120 4.640 -0.651 0.000 0.191 99 D C 2.294 178.426 176.300 -0.281 0.000 0.992 99 D CA 1.237 54.837 54.000 -0.668 0.000 0.831 99 D CB -0.402 40.139 40.800 -0.431 0.000 0.973 99 D HN 0.372 nan 8.370 nan 0.000 0.447 100 R N 0.771 121.265 120.500 -0.009 0.000 2.081 100 R HA -0.101 3.849 4.340 -0.651 0.000 0.235 100 R C 1.895 178.142 176.300 -0.089 0.000 1.131 100 R CA 0.661 56.776 56.100 0.025 0.000 0.960 100 R CB -1.179 29.157 30.300 0.060 0.000 0.856 100 R HN 0.231 nan 8.270 nan 0.000 0.436 101 N N 0.607 119.221 118.700 -0.144 0.000 2.453 101 N HA -0.063 4.287 4.740 -0.651 0.000 0.183 101 N C 1.318 176.647 175.510 -0.301 0.000 1.041 101 N CA 0.930 53.877 53.050 -0.172 0.000 0.900 101 N CB 0.077 38.478 38.487 -0.143 0.000 0.961 101 N HN 0.246 nan 8.380 nan 0.000 0.443 102 A N -0.072 122.463 122.820 -0.475 0.000 1.970 102 A HA 0.237 4.167 4.320 -0.651 0.000 0.216 102 A C 2.181 179.341 177.584 -0.707 0.000 1.170 102 A CA 1.102 52.583 52.037 -0.927 0.000 0.645 102 A CB -0.757 17.452 19.000 -1.319 0.000 0.816 102 A HN 0.332 nan 8.150 nan 0.000 0.447 103 A N -0.616 122.078 122.820 -0.210 0.000 2.125 103 A HA 0.026 3.956 4.320 -0.651 0.000 0.219 103 A C 1.758 179.304 177.584 -0.064 0.000 1.156 103 A CA 1.486 53.458 52.037 -0.109 0.000 0.671 103 A CB -0.399 18.566 19.000 -0.057 0.000 0.794 103 A HN 0.384 nan 8.150 nan 0.000 0.459 104 I N -1.528 118.983 120.570 -0.098 0.000 2.628 104 I HA -0.048 3.732 4.170 -0.651 0.000 0.255 104 I C 2.346 178.456 176.117 -0.012 0.000 1.119 104 I CA 0.201 61.472 61.300 -0.047 0.000 1.448 104 I CB -0.855 37.103 38.000 -0.070 0.000 1.133 104 I HN 0.341 nan 8.210 nan 0.000 0.438 105 c N 0.205 118.742 118.600 -0.104 0.000 2.453 105 c HA -0.140 4.040 4.570 -0.651 0.000 0.277 105 c C 2.677 176.971 174.090 0.339 0.000 1.262 105 c CA 0.559 56.894 56.329 0.010 0.000 1.718 105 c CB -0.971 41.410 42.510 -0.214 0.000 2.031 105 c HN 0.353 nan 8.230 nan 0.000 0.480 106 F N 0.741 120.780 119.950 0.148 0.000 2.293 106 F HA -0.007 3.839 4.527 -1.136 0.000 0.297 106 F C 2.752 178.757 175.800 0.343 0.000 1.089 106 F CA 1.298 59.471 58.000 0.288 0.000 1.377 106 F CB -1.578 37.290 39.000 -0.220 0.000 1.051 106 F HN 0.177 nan 8.300 nan 0.000 0.511 107 S N -0.232 115.625 115.700 0.262 0.000 2.402 107 S HA -0.131 3.948 4.470 -0.651 0.000 0.229 107 S C 1.542 176.118 174.600 -0.039 0.000 1.021 107 S CA 1.706 59.952 58.200 0.077 0.000 0.974 107 S CB -0.009 63.199 63.200 0.013 0.000 0.800 107 S HN 0.537 nan 8.310 nan 0.000 0.484 108 K N -0.119 120.350 120.400 0.115 0.000 2.737 108 K HA 0.713 4.643 4.320 -0.651 0.000 0.222 108 K C 1.041 177.820 176.600 0.298 0.000 1.609 108 K CA 0.140 56.479 56.287 0.086 0.000 0.976 108 K CB -0.861 31.666 32.500 0.045 0.000 1.947 108 K HN 0.224 nan 8.250 nan 0.000 0.433 109 A N 1.893 124.878 122.820 0.274 0.000 6.172 109 A HA -0.173 3.756 4.320 -0.651 0.000 0.528 109 A C -2.088 175.627 177.584 0.219 0.000 1.832 109 A CA 0.919 53.104 52.037 0.247 0.000 1.680 109 A CB -2.086 17.084 19.000 0.283 0.000 1.365 109 A HN 0.420 nan 8.150 nan 0.000 0.630 110 P HA 0.406 nan 4.420 nan 0.000 0.219 110 P C -0.654 176.749 177.300 0.172 0.000 1.832 110 P CA -0.053 63.136 63.100 0.149 0.000 1.014 110 P CB -0.150 31.606 31.700 0.093 0.000 1.939 111 Y N 1.859 122.225 120.300 0.110 0.000 2.511 111 Y HA 0.158 4.310 4.550 -0.663 0.000 0.347 111 Y C 0.861 176.846 175.900 0.142 0.000 1.257 111 Y CA 1.035 59.220 58.100 0.142 0.000 1.469 111 Y CB 0.605 39.128 38.460 0.106 0.000 1.353 111 Y HN 0.193 nan 8.280 nan 0.000 0.617 112 N N 2.167 120.876 118.700 0.016 0.000 2.616 112 N HA 0.097 4.446 4.740 -0.651 0.000 0.281 112 N C -1.685 173.797 175.510 -0.047 0.000 1.145 112 N CA -0.776 52.344 53.050 0.117 0.000 0.919 112 N CB 1.407 40.010 38.487 0.194 0.000 1.509 112 N HN 0.379 nan 8.380 nan 0.000 0.537 113 K N 0.806 121.245 120.400 0.065 0.000 2.765 113 K HA 0.307 4.236 4.320 -0.651 0.000 0.246 113 K C 0.471 176.963 176.600 -0.180 0.000 1.254 113 K CA -0.096 56.206 56.287 0.024 0.000 1.219 113 K CB 0.827 33.485 32.500 0.264 0.000 1.747 113 K HN 0.551 nan 8.250 nan 0.000 0.372 114 E N 0.351 120.250 120.200 -0.502 0.000 3.383 114 E HA -0.032 3.927 4.350 -0.651 0.000 0.256 114 E C -0.382 175.874 176.600 -0.574 0.000 1.197 114 E CA 0.039 56.206 56.400 -0.390 0.000 1.851 114 E CB -0.243 29.329 29.700 -0.213 0.000 2.128 114 E HN 0.499 nan 8.360 nan 0.000 0.951 115 H N 0.911 119.705 119.070 -0.460 0.000 2.640 115 H HA 0.495 4.657 4.556 -0.656 0.000 0.220 115 H C -0.336 174.456 175.328 -0.894 0.000 1.852 115 H CA -0.555 55.142 56.048 -0.585 0.000 1.275 115 H CB -0.210 29.260 29.762 -0.486 0.000 1.675 115 H HN 0.059 nan 8.280 nan 0.000 0.523 116 K N 1.008 120.825 120.400 -0.972 0.000 2.118 116 K HA 0.246 4.176 4.320 -0.651 0.000 0.264 116 K C 0.636 177.027 176.600 -0.348 0.000 1.000 116 K CA -0.229 55.719 56.287 -0.565 0.000 0.929 116 K CB 0.578 32.918 32.500 -0.267 0.000 1.021 116 K HN 0.459 nan 8.250 nan 0.000 0.463 117 N N 0.591 119.188 118.700 -0.171 0.000 2.077 117 N HA -0.234 4.116 4.740 -0.651 0.000 0.205 117 N C -0.136 175.307 175.510 -0.110 0.000 1.390 117 N CA 1.355 54.338 53.050 -0.113 0.000 3.469 117 N CB -1.047 37.375 38.487 -0.108 0.000 0.768 117 N HN 0.513 nan 8.380 nan 0.000 0.384 118 L N 0.425 121.506 121.223 -0.236 0.000 6.482 118 L HA -0.302 3.648 4.340 -0.651 0.000 0.059 118 L C 1.573 178.472 176.870 0.048 0.000 1.496 118 L CA 2.821 57.512 54.840 -0.248 0.000 1.820 118 L CB -0.962 40.841 42.059 -0.427 0.000 2.549 118 L HN 0.709 nan 8.230 nan 0.000 0.995 119 D N -4.235 116.281 120.400 0.194 0.000 1.521 119 D HA -0.011 4.239 4.640 -0.651 0.000 0.712 119 D C 0.019 176.408 176.300 0.148 0.000 0.743 119 D CA 1.497 55.616 54.000 0.199 0.000 1.202 119 D CB 0.595 41.561 40.800 0.277 0.000 1.434 119 D HN 1.141 nan 8.370 nan 0.000 0.482 120 T N -0.119 114.547 114.554 0.188 0.000 4.131 120 T HA -0.123 3.837 4.350 -0.651 0.000 0.362 120 T C 0.196 174.914 174.700 0.030 0.000 0.757 120 T CA 1.854 64.012 62.100 0.098 0.000 2.018 120 T CB -2.145 66.767 68.868 0.074 0.000 1.830 120 T HN 0.608 nan 8.240 nan 0.000 0.910 121 K N -0.012 120.368 120.400 -0.032 0.000 3.056 121 K HA 0.425 4.355 4.320 -0.651 0.000 0.231 121 K C 1.745 178.237 176.600 -0.180 0.000 2.020 121 K CA -0.255 55.974 56.287 -0.096 0.000 1.343 121 K CB -0.143 32.301 32.500 -0.092 0.000 2.325 121 K HN 0.102 nan 8.250 nan 0.000 0.513 122 K N 0.198 120.369 120.400 -0.382 0.000 2.002 122 K HA -0.045 3.884 4.320 -0.651 0.000 0.209 122 K C 1.977 178.387 176.600 -0.317 0.000 1.048 122 K CA 1.956 57.915 56.287 -0.546 0.000 0.930 122 K CB -0.224 31.413 32.500 -1.438 0.000 0.714 122 K HN 0.120 nan 8.250 nan 0.000 0.438 123 Y N -0.602 119.674 120.300 -0.041 0.000 2.337 123 Y HA 0.006 4.166 4.550 -0.649 0.000 0.293 123 Y C 1.266 177.121 175.900 -0.075 0.000 1.123 123 Y CA -0.405 57.661 58.100 -0.056 0.000 1.201 123 Y CB -0.040 38.397 38.460 -0.039 0.000 1.011 123 Y HN 0.073 nan 8.280 nan 0.000 0.545 124 c N 0.000 118.628 118.600 0.046 0.000 2.653 124 c HA 0.000 4.180 4.570 -0.651 0.000 0.325 124 c CA 0.000 56.327 56.329 -0.004 0.000 1.963 124 c CB 0.000 42.486 42.510 -0.041 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568